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 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 5 from cnoeabs.peaks (3.10, 4.61, 55.75 ppm; 3.07 A increased from 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 3.0=100 Violated in 0 structures by 0.00 A. Peak 6 from cnoeabs.peaks (4.61, 3.05, 30.06 ppm; 3.14 A increased from 2.96 A): 1 out of 1 assignment used, quality = 1.00: * HA HIS 10 + HB2 HIS 10 OK 100 100 100 100 2.5-3.0 3.0=100 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 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 cnoeabs.peaks (4.61, 3.10, 30.06 ppm; 3.01 A): 1 out of 1 assignment used, quality = 0.99: * HA HIS 10 + HB3 HIS 10 OK 99 100 100 99 2.4-3.0 3.0=99 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 2.3-3.0 3.0=100 HB2 MET 11 - HA GLN 62 far 0 76 0 - 8.4-12.2 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 8 assignments used, quality = 1.00: * HB3 MET 11 + HA MET 11 OK 100 100 100 100 2.6-2.9 3.0=100 HB VAL 63 - HA GLN 62 far 0 40 0 - 4.9-5.2 HB2 LYS 61 - HA GLN 62 far 0 74 0 - 5.0-5.7 HB2 LYS 61 - HA MET 11 far 0 100 0 - 6.5-9.9 HB ILE 56 - HA GLN 62 far 0 73 0 - 8.0-8.7 QE MET 59 - HA GLN 62 far 0 42 0 - 8.2-9.2 HB3 PRO 98 - HA GLN 62 far 0 69 0 - 10.0-11.5 HB3 MET 11 - HA GLN 62 far 0 76 0 - 10.0-13.9 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 2 assignments used, quality = 1.00: * HG2 MET 11 + HA MET 11 OK 100 100 100 100 2.0-3.6 3.9=100 HG2 MET 11 - HA GLN 62 far 0 76 0 - 8.5-13.3 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 6 assignments used, quality = 0.90: * HG3 MET 11 + HA MET 11 OK 90 100 90 100 2.9-4.0 36=78, 1.8/30=63...(14) HG2 GLN 25 - HA GLN 62 far 0 68 0 - 4.9-6.1 HG2 MET 59 - HA GLN 62 far 0 72 0 - 5.8-8.4 HG3 GLN 25 - HA GLN 62 far 0 44 0 - 6.4-7.4 HG3 MET 59 - HA GLN 62 far 0 68 0 - 6.9-8.8 HG3 MET 11 - HA GLN 62 far 0 76 0 - 9.0-14.5 Violated in 4 structures by 0.06 A. Peak 17 from cnoeabs.peaks (2.00, 4.66, 52.83 ppm; 4.38 A): 1 out of 4 assignments used, quality = 1.00: * QE MET 11 + HA MET 11 OK 100 100 100 100 3.1-3.9 42=100, 43/3.0=88...(13) HB VAL 63 - HA GLN 62 far 0 68 0 - 4.9-5.2 QE MET 11 - HA GLN 62 far 0 76 0 - 5.2-8.8 QE MET 59 - HA GLN 62 far 0 67 0 - 8.2-9.2 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 2 assignments used, quality = 1.00: * HA MET 11 + HB2 MET 11 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 62 - HB2 MET 11 far 0 100 0 - 8.4-12.2 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 2 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 - 3.9-7.8 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 1 assignment used, quality = 1.00: * HG2 MET 11 + HB2 MET 11 OK 100 100 100 100 2.6-3.0 3.0=100 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 1 assignment used, quality = 1.00: * HG3 MET 11 + HB2 MET 11 OK 100 100 100 100 2.5-3.0 3.0=100 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 1 assignment used, quality = 1.00: * QE MET 11 + HB2 MET 11 OK 100 100 100 100 1.8-2.6 43=100, 35/3.0=51...(15) Violated in 0 structures by 0.00 A. Peak 24 from cnoeabs.peaks (4.66, 1.96, 32.13 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: * HA MET 11 + HB3 MET 11 OK 100 100 100 100 2.6-2.9 3.0=100 HA ASP 32 - HB2 LYS 34 far 0 64 0 - 5.9-6.3 HA GLN 62 - HB3 PRO 98 far 0 87 0 - 10.0-11.5 HA GLN 62 - HB3 MET 11 far 0 100 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 25 from cnoeabs.peaks (1.81, 1.96, 32.13 ppm; 2.50 A): 1 out of 5 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 far 0 61 0 - 3.0-3.2 HD2 LYS 34 - HB2 LYS 34 far 0 61 0 - 3.9-4.0 HD3 LYS 36 - HB2 LYS 34 far 0 87 0 - 5.7-6.9 HB2 LYS 93 - HB3 PRO 98 far 0 51 0 - 9.8-11.4 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 3 assignments used, quality = 1.00: * HG2 MET 11 + HB3 MET 11 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 PRO 33 - HB2 LYS 34 far 0 87 0 - 5.9-6.2 HG2 MET 68 - HB2 LYS 34 far 0 84 0 - 9.3-10.2 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 5 assignments used, quality = 0.99: * HG3 MET 11 + HB3 MET 11 OK 98 100 100 98 2.2-2.4 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 GLU 37 - HB2 LYS 34 far 0 86 0 - 4.5-7.8 HG2 MET 59 - HB3 PRO 98 far 0 84 0 - 7.3-11.1 HG3 MET 59 - HB3 PRO 98 far 0 80 0 - 7.5-10.6 Violated in 0 structures by 0.00 A. Peak 29 from cnoeabs.peaks (2.00, 1.96, 32.13 ppm; 4.11 A): 1 out of 5 assignments used, quality = 1.00: * QE MET 11 + HB3 MET 11 OK 100 100 100 100 3.2-3.8 43/1.8=98, 4.2=97...(13) HB2 GLU 37 - HB2 LYS 34 far 12 83 15 - 4.3-6.5 HB3 GLU 37 - HB2 LYS 34 far 0 86 0 - 5.5-6.7 QE MET 59 - HB3 PRO 98 far 0 78 0 - 7.9-8.8 QE MET 11 - HB3 PRO 98 far 0 88 0 - 9.2-11.4 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 4 assignments used, quality = 1.00: * HA MET 11 + HG2 MET 11 OK 100 100 100 100 2.0-3.6 3.9=95, 16/1.8=82...(17) HA ASP 32 - HB3 PRO 33 far 0 64 0 - 5.5-5.6 HA GLN 62 - HG2 MET 11 far 0 100 0 - 8.5-13.3 HA ASP 32 - HG2 MET 68 far 0 66 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 31 from cnoeabs.peaks (1.81, 2.44, 31.73 ppm; 3.51 A): 2 out of 7 assignments used, quality = 1.00: * HB2 MET 11 + HG2 MET 11 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 MET 68 + HG2 MET 68 OK 88 88 100 100 2.4-2.4 2.9=100 HD3 LYS 36 - HB3 PRO 33 far 4 87 5 - 3.8-5.0 HD2 LYS 34 - HB3 PRO 33 far 0 62 0 - 4.8-4.9 HD3 LYS 34 - HB3 PRO 33 far 0 62 0 - 5.8-6.3 HB3 LEU 72 - HG2 MET 68 far 0 89 0 - 6.9-7.3 HB2 LYS 93 - HG2 MET 68 far 0 54 0 - 9.9-10.7 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 5 assignments used, quality = 1.00: * HB3 MET 11 + HG2 MET 11 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LYS 61 - HG2 MET 11 far 0 100 0 - 4.4-8.9 HB2 LYS 34 - HB3 PRO 33 far 0 89 0 - 5.9-6.2 HB2 LYS 34 - HG2 MET 68 far 0 91 0 - 9.3-10.2 QE MET 59 - HG2 MET 68 far 0 54 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 5 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 - 4.1-7.1 HG3 GLN 25 - HG2 MET 68 far 0 56 0 - 6.9-8.2 HG2 GLN 25 - HG2 MET 68 far 0 84 0 - 8.3-9.8 HB ILE 91 - HG2 MET 68 far 0 84 0 - 10.0-10.5 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 4 assignments used, quality = 0.89: * QE MET 11 + HG2 MET 11 OK 89 100 90 98 2.3-3.4 3.3=77, 43/3.0=51...(12) HB2 GLU 37 - HB3 PRO 33 far 0 83 0 - 5.4-6.7 HB3 GLU 37 - HB3 PRO 33 far 0 86 0 - 6.7-7.9 QE MET 59 - HG2 MET 68 far 0 82 0 - 9.9-11.7 Violated in 2 structures by 0.03 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 2.9-4.0 16=100, 30/1.8=74...(14) HA GLN 62 - HG3 MET 11 far 0 100 0 - 9.0-14.5 Violated in 2 structures by 0.02 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 2.5-3.0 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 2 assignments used, quality = 1.00: * HB3 MET 11 + HG3 MET 11 OK 100 100 100 100 2.2-2.4 3.0=100 HB2 LYS 61 - HG3 MET 11 far 0 100 0 - 4.6-9.7 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 1 assignment used, quality = 1.00: * HG2 MET 11 + HG3 MET 11 OK 100 100 100 100 1.8-1.8 1.8=100 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 1 assignment used, quality = 1.00: * QE MET 11 + HG3 MET 11 OK 100 100 100 100 2.6-3.4 3.3=100 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 2 assignments used, quality = 1.00: * HA MET 11 + QE MET 11 OK 100 100 100 100 3.1-3.9 17=100, 3.0/43=82...(13) HA GLN 62 - QE MET 11 far 0 100 0 - 5.2-8.8 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 1 assignment used, quality = 1.00: * HB2 MET 11 + QE MET 11 OK 100 100 100 100 1.8-2.6 4.2=100 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 5 assignments used, quality = 1.00: * HB3 MET 11 + QE MET 11 OK 100 100 100 100 3.2-3.8 29=100, 1.8/43=98...(13) HB2 LYS 61 + QE MET 11 OK 47 100 60 79 2.1-4.9 8005/10590=50...(6) HB VAL 63 - QE MET 11 far 0 63 0 - 9.1-12.3 HB3 PRO 98 - QE MET 11 far 0 97 0 - 9.2-11.4 QE MET 59 - QE MET 11 far 0 65 0 - 9.7-12.4 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 1 assignment used, quality = 1.00: * HG2 MET 11 + QE MET 11 OK 100 100 100 100 2.3-3.4 3.3=100 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 4 assignments used, quality = 1.00: * HG3 MET 11 + QE MET 11 OK 100 100 100 100 2.6-3.4 3.3=100 HG2 GLN 25 - QE MET 11 far 0 96 0 - 8.7-12.7 HG2 MET 59 - QE MET 11 far 0 99 0 - 9.1-13.2 HG3 MET 59 - QE MET 11 far 0 96 0 - 9.4-13.1 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 2 assignments used, quality = 1.00: * HA MET 11 + HD2 PRO 12 OK 100 100 100 100 2.0-2.5 49=93, 51/1.8=75...(10) HA GLN 62 - HD2 PRO 12 far 0 100 0 - 6.8-11.9 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 2.0-2.5 48=100, 1.8/51=78...(10) HD2 PRO 12 - HA GLN 62 far 0 76 0 - 6.8-11.9 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 2.3-2.4 51=100, 48/1.8=70...(12) HA GLN 62 - HD3 PRO 12 far 0 100 0 - 7.5-12.9 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 = 0.98: * HD3 PRO 12 + HA MET 11 OK 98 100 100 98 2.3-2.4 50=80, 1.8/48=58...(12) HA LYS 61 - HA GLN 62 far 0 40 0 - 4.4-4.5 HD3 PRO 12 - HA GLN 62 far 0 76 0 - 7.5-12.9 HA LYS 61 - HA MET 11 far 0 63 0 - 8.7-10.9 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; 4.17 A increased from 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 0 structures by 0.00 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 3 assignments used, quality = 1.00: * HG2 PRO 12 + HD2 PRO 12 OK 100 100 100 100 2.3-2.3 2.3=100 HG3 PRO 12 + HD2 PRO 12 OK 100 100 100 100 2.7-2.7 2.3=100 HB2 GLN 62 - HD2 PRO 12 far 0 100 0 - 6.5-12.8 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 3 assignments used, quality = 1.00: * HG3 PRO 12 + HD2 PRO 12 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 12 + HD2 PRO 12 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 GLN 62 - HD2 PRO 12 far 0 100 0 - 6.5-12.8 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 - 7.9-9.9 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 3 assignments used, quality = 1.00: * HG2 PRO 12 + HD3 PRO 12 OK 100 100 100 100 3.0-3.0 2.3=100 HG3 PRO 12 + HD3 PRO 12 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 GLN 62 - HD3 PRO 12 far 0 100 0 - 7.7-13.8 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 3 assignments used, quality = 1.00: * HG3 PRO 12 + HD3 PRO 12 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 12 + HD3 PRO 12 OK 100 100 100 100 3.0-3.0 2.3=100 HB2 GLN 62 - HD3 PRO 12 far 0 100 0 - 7.7-13.8 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 1 assignment used, quality = 1.00: * HB2 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 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; 4.03 A increased from 3.80 A): 2 out of 3 assignments used, quality = 1.00: * HG2 PRO 12 + HA PRO 12 OK 100 100 100 100 3.9-3.9 3.8=100 HG3 PRO 12 + HA PRO 12 OK 100 100 100 100 4.0-4.0 3.8=100 HB2 GLN 62 - HA PRO 12 far 0 100 0 - 7.4-12.3 Violated in 0 structures by 0.00 A. Peak 72 from cnoeabs.peaks (1.92, 4.33, 63.12 ppm; 4.03 A increased from 3.80 A): 2 out of 3 assignments used, quality = 1.00: * HG3 PRO 12 + HA PRO 12 OK 100 100 100 100 4.0-4.0 3.8=100 HG2 PRO 12 + HA PRO 12 OK 100 100 100 100 3.9-3.9 3.8=100 HB2 GLN 62 - HA PRO 12 far 0 100 0 - 7.4-12.3 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 0 63 0 - 6.7-9.1 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 = 0.85: * H ASP 13 + HA PRO 12 OK 85 100 85 100 2.3-3.5 6003=100, 6012/10280=19...(8) Violated in 3 structures by 0.08 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 3 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 2.3-2.7 2.3=100 HB2 GLN 62 - HB2 PRO 12 far 0 100 0 - 6.4-12.8 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 3 assignments used, quality = 1.00: * HG3 PRO 12 + HB2 PRO 12 OK 100 100 100 100 2.3-2.7 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 0 100 0 - 6.4-12.8 Violated in 0 structures by 0.00 A. Peak 81 from cnoeabs.peaks (3.58, 1.76, 31.89 ppm; 4.09 A increased from 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 0 structures by 0.00 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 - 6.9-10.0 Violated in 0 structures by 0.00 A. Peak 83 from cnoeabs.peaks (8.35, 1.76, 31.89 ppm; 4.60 A increased from 4.09 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 13 + HB2 PRO 12 OK 100 100 100 100 3.3-4.5 3.9=100 Violated in 0 structures by 0.00 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 1 assignment used, quality = 1.00: * HB2 PRO 12 + HB3 PRO 12 OK 100 100 100 100 1.8-1.8 1.8=100 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 3 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 2.3-2.7 2.3=100 HB2 GLN 62 - HB3 PRO 12 far 0 100 0 - 4.8-13.2 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 3 assignments used, quality = 1.00: * HG3 PRO 12 + HB3 PRO 12 OK 100 100 100 100 2.3-2.7 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 - 4.8-13.2 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 0 63 0 - 5.2-10.5 Violated in 0 structures by 0.00 A. Peak 91 from cnoeabs.peaks (8.35, 2.22, 31.89 ppm; 4.68 A increased from 4.41 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 13 + HB3 PRO 12 OK 100 100 100 100 1.9-4.5 3.9=100 Violated in 0 structures by 0.00 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 3.9-3.9 3.8=100 HA PRO 12 + HG3 PRO 12 OK 100 100 100 100 4.0-4.0 3.8=100 HA3 GLY 77 - HG13 ILE 83 far 0 36 0 - 9.3-9.6 HA TYR 70 - HG13 ILE 83 far 0 72 0 - 9.8-10.3 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 6 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 2.3-2.7 2.3=100 HB ILE 83 + HG13 ILE 83 OK 70 70 100 100 2.5-2.7 3.0=89, 6910/6913=30...(24) HB2 GLU 81 - HG13 ILE 83 far 0 53 0 - 7.0-7.5 HB2 ARG 49 - HG2 PRO 52 far 0 67 0 - 8.0-9.6 HB3 ARG 55 - HG2 PRO 52 far 0 70 0 - 8.5-12.3 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 5 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 2.3-2.7 2.3=100 HB2 MET 46 - HG2 PRO 52 far 0 57 0 - 5.7-9.5 HB2 MET 113 - HG13 ILE 83 far 0 47 0 - 8.3-8.9 HB2 GLU 28 - HG3 PRO 12 far 0 100 0 - 9.9-19.3 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 2 assignments used, quality = 1.00: * HD2 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-2.3 2.3=100 HD2 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.7-2.7 2.3=100 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 5 assignments used, quality = 1.00: * HD3 PRO 12 + HG2 PRO 12 OK 100 100 100 100 3.0-3.0 2.3=100 HD3 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-2.3 2.3=100 HA ILE 83 + HG13 ILE 83 OK 53 53 100 100 2.6-2.9 3.8=65, 2.9/6913=45...(22) HA LYS 61 - HG2 PRO 12 far 0 63 0 - 6.0-9.2 HA LYS 61 - HG3 PRO 12 far 0 62 0 - 6.9-10.8 Violated in 0 structures by 0.00 A. Peak 99 from cnoeabs.peaks (8.35, 1.92, 27.30 ppm; 5.42 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 13 + HG2 PRO 12 OK 100 100 100 100 1.8-5.0 6006=100, 6003/3.8=95...(5) H ASP 13 - HG3 PRO 12 far 15 100 15 - 3.3-5.8 H GLY 78 - HG13 ILE 83 far 0 70 0 - 7.9-8.4 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 4.0-4.0 3.8=100 HA PRO 12 + HG2 PRO 12 OK 100 100 100 100 3.9-3.9 3.8=100 HA3 GLY 77 - HG13 ILE 83 far 0 39 0 - 9.3-9.6 HA TYR 70 - HG13 ILE 83 far 0 77 0 - 9.8-10.3 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 6 assignments used, quality = 1.00: * HB2 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-2.7 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 2.5-2.7 3.0=90, 6910/6913=31...(24) HB2 GLU 81 - HG13 ILE 83 far 0 57 0 - 7.0-7.5 HB2 ARG 49 - HG2 PRO 52 far 0 61 0 - 8.0-9.6 HB3 ARG 55 - HG2 PRO 52 far 0 64 0 - 8.5-12.3 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 5 assignments used, quality = 1.00: * HB3 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 MET 46 - HG2 PRO 52 far 0 51 0 - 5.7-9.5 HB2 MET 113 - HG13 ILE 83 far 0 51 0 - 8.3-8.9 HB2 GLU 28 - HG3 PRO 12 far 0 100 0 - 9.9-19.3 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 2 assignments used, quality = 1.00: * HD2 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.7-2.7 2.3=100 HD2 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-2.3 2.3=100 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 5 assignments used, quality = 1.00: * HD3 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-2.3 2.3=100 HD3 PRO 12 + HG2 PRO 12 OK 100 100 100 100 3.0-3.0 2.3=100 HA ILE 83 + HG13 ILE 83 OK 57 57 100 100 2.6-2.9 3.8=65, 2.9/6913=46...(22) HA LYS 61 - HG2 PRO 12 far 0 62 0 - 6.0-9.2 HA LYS 61 - HG3 PRO 12 far 0 63 0 - 6.9-10.8 Violated in 0 structures by 0.00 A. Peak 107 from cnoeabs.peaks (8.35, 1.92, 27.30 ppm; 5.42 A): 1 out of 3 assignments used, quality = 1.00: H ASP 13 + HG2 PRO 12 OK 100 100 100 100 1.8-5.0 6007=100, 6003/3.8=95...(5) ! H ASP 13 - HG3 PRO 12 far 15 100 15 - 3.3-5.8 H GLY 78 - HG13 ILE 83 far 0 75 0 - 7.9-8.4 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 - 5.0-11.2 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 2 assignments used, quality = 1.00: * HB3 ASP 13 + HA ASP 13 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ASP 16 - HA ASP 13 far 0 96 0 - 5.3-11.6 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 2.1-3.5 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 2.5-3.5 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 - 4.8-6.3 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 - 3.1-13.4 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 3.0-4.5 4.5=95, 4.6/6011=57, 4656/1.8=32 Violated in 4 structures by 0.01 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 2.3-3.6 3.8=100 H ASP 13 - HB3 ASP 16 far 0 86 0 - 4.6-11.8 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 2.4-3.0 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 - 4.6-6.2 HA ASP 13 - HB3 ASP 16 far 0 86 0 - 5.3-11.6 HA HIS 14 - HB3 ASP 16 far 0 55 0 - 5.8-8.6 HA SER 44 - HB3 TYR 115 far 0 67 0 - 9.6-12.7 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 - 3.1-13.4 HB2 ASP 16 - HB3 ASP 13 far 0 63 0 - 3.6-12.2 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 4 assignments used, quality = 0.97: H TYR 115 + HB3 TYR 115 OK 78 78 100 100 2.5-3.8 4.0=100 H SER 138 + HB2 ASP 137 OK 64 64 100 100 3.4-3.8 7778=95, 7779/1.8=94...(15) * H HIS 14 + HB3 ASP 13 OK 63 100 65 96 2.7-4.6 4.5=76, 117/1.8=68, 4.6/6012=50 H HIS 14 - HB3 ASP 16 far 0 86 0 - 5.2-10.6 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; 2.76 A increased from 2.59 A): 1 out of 3 assignments used, quality = 1.00: * HB2 HIS 14 + HA HIS 14 OK 100 100 100 100 2.4-2.7 130=100, 133/127=33...(5) HE2 LYS 61 - HA HIS 14 far 0 99 0 - 4.9-11.2 HE3 LYS 61 - HA HIS 14 far 0 99 0 - 5.8-10.8 Violated in 0 structures by 0.00 A. Peak 126 from cnoeabs.peaks (2.99, 4.52, 55.94 ppm; 3.13 A increased from 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 14 + HA HIS 14 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 127 from cnoeabs.peaks (6.90, 4.52, 55.94 ppm; 3.56 A increased from 3.35 A): 1 out of 3 assignments used, quality = 0.96: * HD2 HIS 14 + HA HIS 14 OK 96 100 100 96 3.0-3.6 5501=85, 133/125=72 HZ PHE 23 - HA HIS 14 far 0 87 0 - 6.3-10.9 HE21 GLN 25 - HA HIS 14 far 0 100 0 - 10.0-17.1 Violated in 1 structures by 0.00 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 2.4-2.7 125=100, 127/133=30...(5) HA ASP 13 - HB2 HIS 14 far 0 70 0 - 4.3-6.6 Violated in 1 structures by 0.00 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 1 assignment used, quality = 1.00: * HB3 HIS 14 + HB2 HIS 14 OK 100 100 100 100 1.8-1.8 1.8=100 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 3 assignments used, quality = 1.00: * HD2 HIS 14 + HB2 HIS 14 OK 100 100 100 100 2.7-2.9 133=100, 127/130=49 HZ PHE 23 - HB2 HIS 14 far 0 86 0 - 4.7-12.6 HE21 GLN 25 - HB2 HIS 14 far 0 99 0 - 7.9-18.9 Violated in 0 structures by 0.00 A. Peak 136 from cnoeabs.peaks (4.52, 2.99, 30.32 ppm; 3.13 A increased from 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HA HIS 14 + HB3 HIS 14 OK 100 100 100 100 3.0-3.0 3.0=100 HA ASP 13 - HB3 HIS 14 far 0 71 0 - 4.0-6.2 Violated in 0 structures by 0.00 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 5 99 5 - 2.3-11.4 HE3 LYS 61 - HB3 HIS 14 far 0 99 0 - 3.7-10.9 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): 0 out of 3 assignments used, quality = 0.00: ! HD2 HIS 14 - HB3 HIS 14 far 0 100 0 - 3.8-3.9 HZ PHE 23 - HB3 HIS 14 far 0 87 0 - 5.8-11.2 HE21 GLN 25 - HB3 HIS 14 far 0 100 0 - 8.9-18.4 Violated in 20 structures by 0.81 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 2.9-2.9 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 2.4-3.0 3.0=100 HB2 ASP 13 - HA ASP 16 far 0 63 0 - 4.7-12.4 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 - 4.6-12.0 HB3 GLU 120 - HA ARG 124 far 0 45 0 - 7.2-7.7 HB3 CYS 121 - HA ARG 124 far 0 74 0 - 7.6-8.3 HB2 ASN 84 - HA LEU 87 far 0 64 0 - 8.6-9.5 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 2.1-3.4 3.6=80 H ARG 55 - HA ASP 16 far 0 100 0 - 8.3-14.7 H LEU 26 - HA ASP 16 far 0 97 0 - 8.7-17.0 H GLY 94 - HA LEU 87 far 0 48 0 - 9.4-10.2 H TYR 119 - HA ARG 124 far 0 67 0 - 9.7-10.2 Violated in 4 structures by 0.01 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 2.4-3.6 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 2 assignments used, quality = 1.00: * HA ASP 16 + HB2 ASP 16 OK 100 100 100 100 2.4-3.0 3.0=100 HA HIS 10 - HB2 ASP 16 far 0 96 0 - 8.6-18.3 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 - 3.6-12.2 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 2.4-4.1 4.0=100 H TYR 115 + HB3 TYR 115 OK 65 65 100 100 2.5-3.8 4.0=100 H ASP 16 - HB3 ASP 13 far 9 86 10 - 2.7-10.2 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 GLN 111 - HB3 TYR 115 far 0 78 0 - 4.5-7.4 HA ASP 16 - HB3 ASP 13 far 0 86 0 - 4.6-12.0 HA HIS 10 - HB3 ASP 13 far 0 79 0 - 6.4-9.3 HA ASN 139 - HB2 ASP 137 far 0 41 0 - 8.1-8.4 HA HIS 10 - HB3 ASP 16 far 0 96 0 - 9.0-18.6 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 - 3.1-13.4 HB2 ASP 16 - HB3 ASP 13 far 0 86 0 - 3.6-12.2 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 - 9.4-20.1 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 2.5-3.0 2.9=100 HG LEU 29 - HA GLN 25 far 0 98 0 - 4.8-5.3 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 3 assignments used, quality = 1.00: * HB3 GLN 25 + HA GLN 25 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 LEU 26 - HA GLN 25 far 0 76 0 - 5.6-5.8 HB3 GLN 62 - HA GLN 25 far 0 65 0 - 7.3-9.4 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 3.6-3.7 3.9=92, 3.5/201=43...(7) HG3 GLN 25 + HA GLN 25 OK 90 92 100 98 2.3-3.3 3.9=92, 3.5/201=43...(9) 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 2.3-3.3 3.9=90, 3.5/201=43...(9) HG2 GLN 25 + HA GLN 25 OK 91 93 100 98 3.6-3.7 3.9=90, 3.5/201=43...(7) HG2 MET 68 - HA GLN 25 far 0 60 0 - 8.7-10.0 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 2.6-4.9 6059=92, 1.7/201=91...(9) H LEU 29 + HA GLN 25 OK 79 89 90 99 4.7-5.3 6113/11460=63...(11) HD2 HIS 14 - HA GLN 25 far 0 100 0 - 6.1-20.2 HE21 GLN 22 - HA GLN 25 far 0 99 0 - 6.8-10.0 HZ PHE 23 - HA GLN 25 far 0 95 0 - 7.5-10.1 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 = 0.95: * HE22 GLN 25 + HA GLN 25 OK 95 100 100 95 2.6-4.2 1.7/6059=61, 6066=56...(8) HE22 GLN 62 - HA GLN 25 far 0 68 0 - 6.2-8.3 Violated in 0 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 3.6-3.6 3.6=100 H TYR 27 + HA GLN 25 OK 87 99 100 87 3.9-4.1 3.1/11460=52...(13) H TRP 17 - HA GLN 25 far 0 97 0 - 9.8-17.5 Violated in 0 structures by 0.00 A. Peak 203 from cnoeabs.peaks (4.04, 2.17, 28.45 ppm; 3.80 A): 1 out of 5 assignments used, quality = 1.00: * HA GLN 25 + HB2 GLN 25 OK 100 100 100 100 2.5-3.0 2.9=100 HA LEU 26 - HB2 GLN 25 poor 16 63 25 - 3.9-5.6 HA LYS 24 - HB2 GLN 25 far 0 89 0 - 5.6-5.8 HA VAL 63 - HB2 GLN 25 far 0 89 0 - 5.7-7.0 HA GLU 81 - HB3 LYS 86 far 0 56 0 - 9.4-10.3 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 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 far 0 76 0 - 4.3-6.1 HB3 GLN 62 - HB2 GLN 25 far 0 65 0 - 5.9-8.2 HB3 GLU 142 - HB3 LYS 86 far 0 78 0 - 7.8-9.8 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 4 assignments used, quality = 1.00: * HG2 GLN 25 + HB2 GLN 25 OK 100 100 100 100 2.3-2.8 2.9=100 HG3 GLN 25 + HB2 GLN 25 OK 92 92 100 100 2.3-3.0 2.9=100 HB ILE 91 - HB3 LYS 86 far 0 78 0 - 9.1-11.3 HG3 MET 59 - HB2 GLN 25 far 0 100 0 - 9.8-13.7 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 5 assignments used, quality = 1.00: * HG3 GLN 25 + HB2 GLN 25 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 GLN 25 + HB2 GLN 25 OK 93 93 100 100 2.3-2.8 2.9=100 HG2 MET 68 - HB2 GLN 25 far 0 60 0 - 8.6-11.1 HB ILE 91 - HB3 LYS 86 far 0 68 0 - 9.1-11.3 HG3 MET 59 - HB2 GLN 25 far 0 93 0 - 9.8-13.7 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 2.2-3.7 4.6=100 H TYR 27 + HB2 GLN 25 OK 27 99 30 92 4.5-5.4 ~11460=36, 202/2.9=36...(11) H TRP 17 - HB2 GLN 25 far 0 97 0 - 7.7-15.0 Violated in 0 structures by 0.00 A. Peak 211 from cnoeabs.peaks (4.04, 2.10, 28.45 ppm; 3.74 A): 3 out of 6 assignments used, quality = 1.00: * HA GLN 25 + HB3 GLN 25 OK 100 100 100 100 2.4-3.0 2.9=100 HD3 PRO 118 + HG2 PRO 118 OK 45 45 100 100 3.0-3.0 2.3=100 HA LEU 26 + HB3 GLN 25 OK 24 63 45 85 4.0-5.6 2.9/6075=26, 227/2.9=17...(21) HA LYS 24 - HB3 GLN 25 far 0 89 0 - 5.5-5.9 HA VAL 63 - HB3 GLN 25 far 0 89 0 - 6.0-6.8 HA LYS 123 - HG2 PRO 118 far 0 42 0 - 9.9-10.4 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 - 2.9-6.9 HG LEU 29 - HB3 GLN 25 far 0 98 0 - 5.0-6.6 HB2 MET 113 - HG2 PRO 118 far 0 35 0 - 9.5-9.8 HG2 PRO 129 - HG2 PRO 118 far 0 62 0 - 9.7-10.8 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 5 assignments used, quality = 1.00: * HG2 GLN 25 + HB3 GLN 25 OK 100 100 100 100 2.2-2.6 2.9=100 HG3 GLN 25 + HB3 GLN 25 OK 92 92 100 100 2.3-3.0 2.9=100 HG2 MET 46 - HG2 PRO 118 far 0 67 0 - 5.9-6.6 HG2 MET 59 - HB3 GLN 25 far 0 100 0 - 9.5-13.3 HB2 GLN 47 - HG2 PRO 118 far 0 35 0 - 9.5-11.2 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 8 assignments used, quality = 1.00: * HG3 GLN 25 + HB3 GLN 25 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 GLN 25 + HB3 GLN 25 OK 93 93 100 100 2.2-2.6 2.9=100 HB3 PRO 118 + HG2 PRO 118 OK 53 53 100 100 3.0-3.0 2.3=100 QE MET 46 - HG2 PRO 118 far 0 55 0 - 4.5-5.2 HG2 MET 46 - HG2 PRO 118 far 0 59 0 - 5.9-6.6 HG2 MET 68 - HB3 GLN 25 far 0 60 0 - 9.3-10.8 HG2 MET 59 - HB3 GLN 25 far 0 87 0 - 9.5-13.3 HG3 GLN 47 - HG2 PRO 118 far 0 42 0 - 9.7-11.5 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 2.2-3.7 4.6=85, 8367/9829=65...(21) H TYR 27 + HB3 GLN 25 OK 63 99 70 91 4.5-5.5 202/2.9=33, ~11460=32...(14) H TYR 119 + HG2 PRO 118 OK 31 35 100 88 1.9-2.4 7465=34, 7466/1.8=33...(8) H TRP 17 - HB3 GLN 25 far 0 97 0 - 8.5-14.9 H SER 44 - HG2 PRO 118 far 0 61 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 219 from cnoeabs.peaks (4.04, 2.38, 33.89 ppm; 4.15 A): 3 out of 8 assignments used, quality = 1.00: * HA GLN 25 + HG2 GLN 25 OK 100 100 100 100 3.6-3.7 3.9=100 HA GLN 25 + HG3 GLN 25 OK 77 77 100 100 2.3-3.3 3.9=100 HA LEU 26 + HG3 GLN 25 OK 37 41 95 95 3.4-4.6 10851/10532=30...(24) HA LEU 26 - HG2 GLN 25 far 0 63 0 - 4.5-5.7 HA VAL 63 - HG2 GLN 25 far 0 89 0 - 5.4-5.9 HA VAL 63 - HG3 GLN 25 far 0 62 0 - 6.0-7.3 HA LYS 24 - HG3 GLN 25 far 0 62 0 - 7.0-7.4 HA LYS 24 - HG2 GLN 25 far 0 89 0 - 7.6-7.8 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 4 assignments used, quality = 1.00: * HB2 GLN 25 + HG2 GLN 25 OK 100 100 100 100 2.3-2.8 2.9=100 HB2 GLN 25 + HG3 GLN 25 OK 77 77 100 100 2.3-3.0 2.9=100 HG LEU 29 - HG3 GLN 25 far 0 73 0 - 4.1-4.9 HG LEU 29 - HG2 GLN 25 far 0 98 0 - 5.3-6.5 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 7 assignments used, quality = 1.00: * HB3 GLN 25 + HG2 GLN 25 OK 100 100 100 100 2.2-2.6 2.9=100 HB3 GLN 25 + HG3 GLN 25 OK 77 77 100 100 2.3-3.0 2.9=100 HB3 GLN 62 - HG2 GLN 25 far 3 65 5 - 3.9-6.0 HB2 LEU 26 - HG3 GLN 25 far 0 51 0 - 5.2-6.3 HB3 GLN 62 - HG3 GLN 25 far 0 43 0 - 5.5-7.1 HB2 LEU 26 - HG2 GLN 25 far 0 76 0 - 6.0-7.0 HB3 LYS 61 - HG2 GLN 25 far 0 78 0 - 9.5-12.1 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 5 assignments used, quality = 1.00: * H LEU 26 + HG2 GLN 25 OK 100 100 100 100 4.0-4.7 ~9775=53, 10895/4.9=52...(23) H TYR 27 + HG2 GLN 25 OK 90 99 100 91 5.9-6.8 202/3.9=45, 10895/4.9=37...(6) H LEU 26 + HG3 GLN 25 OK 77 77 100 100 3.2-4.1 10895/4.9=52, 218/2.9=51...(23) H TYR 27 + HG3 GLN 25 OK 73 74 100 98 5.1-5.7 3.6/9775=50, 202/3.9=45...(10) H TRP 17 - HG2 GLN 25 far 0 96 0 - 9.1-15.0 Violated in 0 structures by 0.00 A. Peak 227 from cnoeabs.peaks (4.04, 2.40, 33.89 ppm; 4.23 A): 3 out of 8 assignments used, quality = 1.00: * HA GLN 25 + HG3 GLN 25 OK 100 100 100 100 2.3-3.3 3.9=100 HA GLN 25 + HG2 GLN 25 OK 81 81 100 100 3.6-3.7 3.9=100 HA LEU 26 + HG3 GLN 25 OK 57 63 95 96 3.4-4.6 10851/8066=34...(24) HA LEU 26 - HG2 GLN 25 far 2 44 5 - 4.5-5.7 HA VAL 63 - HG2 GLN 25 far 0 65 0 - 5.4-5.9 HA VAL 63 - HG3 GLN 25 far 0 89 0 - 6.0-7.3 HA LYS 24 - HG3 GLN 25 far 0 89 0 - 7.0-7.4 HA LYS 24 - HG2 GLN 25 far 0 65 0 - 7.6-7.8 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 4 assignments used, quality = 1.00: * HB2 GLN 25 + HG3 GLN 25 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 GLN 25 + HG2 GLN 25 OK 81 81 100 100 2.3-2.8 2.9=100 HG LEU 29 - HG3 GLN 25 far 0 98 0 - 4.1-4.9 HG LEU 29 - HG2 GLN 25 far 0 76 0 - 5.3-6.5 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 7 assignments used, quality = 1.00: * HB3 GLN 25 + HG3 GLN 25 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 GLN 25 + HG2 GLN 25 OK 81 81 100 100 2.2-2.6 2.9=100 HB3 GLN 62 - HG2 GLN 25 far 0 46 0 - 3.9-6.0 HB2 LEU 26 - HG3 GLN 25 far 0 76 0 - 5.2-6.3 HB3 GLN 62 - HG3 GLN 25 far 0 65 0 - 5.5-7.1 HB2 LEU 26 - HG2 GLN 25 far 0 54 0 - 6.0-7.0 HB3 LYS 61 - HG2 GLN 25 far 0 56 0 - 9.5-12.1 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): 3 out of 5 assignments used, quality = 1.00: * H LEU 26 + HG3 GLN 25 OK 100 100 100 100 3.2-4.1 2.9/9775=51, 3.6/199=45...(23) H TYR 27 + HG3 GLN 25 OK 89 99 95 95 5.1-5.7 3.6/9775=47, 202/3.9=37...(10) H LEU 26 + HG2 GLN 25 OK 80 81 100 100 4.0-4.7 218/2.9=44, 3.6/199=41...(23) H TYR 27 - HG2 GLN 25 far 0 78 0 - 5.9-6.8 H TRP 17 - HG2 GLN 25 far 0 74 0 - 9.1-15.0 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 2.7-2.8 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 3.4-3.6 2.9/4586=82, 7728=58...(15) 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): 1 out of 11 assignments used, quality = 1.00: * HB2 LEU 26 + HA LEU 26 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 GLN 25 - HA LEU 26 far 8 76 10 - 4.0-5.6 HG2 PRO 33 - HA LYS 34 far 0 64 0 - 4.4-4.7 HA ARG 35 - HA LYS 34 far 0 90 0 - 4.7-4.8 HB2 GLU 131 - HA LEU 132 far 0 67 0 - 4.8-4.9 HG3 PRO 33 - HA LYS 34 far 0 88 0 - 6.0-6.2 HB3 LYS 36 - HA LYS 34 far 0 85 0 - 6.6-7.3 HA ARG 35 - HA LEU 26 far 0 92 0 - 7.2-8.3 HB2 PRO 129 - HA LEU 132 far 0 77 0 - 7.8-7.9 HB3 LYS 36 - HA LEU 26 far 0 87 0 - 8.9-9.6 HB3 GLN 62 - HA LEU 26 far 0 100 0 - 9.0-10.7 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 6 assignments used, quality = 1.00: * HB3 LEU 26 + HA LEU 26 OK 100 100 100 100 2.5-2.7 3.0=100 HG3 LYS 34 + HA LYS 34 OK 98 98 100 100 3.9-3.9 1.8/486=82, 4.0=80...(26) HG13 ILE 136 - HA LEU 132 far 0 61 0 - 6.3-6.5 HD2 LYS 24 - HA LEU 26 far 0 99 0 - 7.1-9.9 HB3 LEU 64 - HA LEU 26 far 0 85 0 - 8.0-9.1 HB2 MET 68 - HA LEU 26 far 0 68 0 - 8.8-9.4 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 4 assignments used, quality = 1.00: * HG LEU 26 + HA LEU 26 OK 100 100 100 100 3.2-3.6 4.3=100 HB2 LEU 95 - HA LEU 26 far 0 76 0 - 7.6-8.2 HB2 MET 68 - HA LEU 26 far 0 65 0 - 8.8-9.4 HB3 LEU 95 - HA LEU 26 far 0 93 0 - 9.1-9.6 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 2.9-3.7 268=100, 2.1/276=65...(21) HG12 ILE 56 - HA LEU 26 far 0 78 0 - 6.7-8.6 HG13 ILE 56 - HA LEU 26 far 0 81 0 - 7.6-8.4 QD1 LEU 69 - HA LEU 26 far 0 95 0 - 8.6-9.3 QD1 LEU 26 - HA LYS 34 far 0 99 0 - 9.9-11.2 Violated in 3 structures by 0.01 A. Peak 241 from cnoeabs.peaks (1.08, 4.07, 57.28 ppm; 3.92 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 26 + HA LEU 26 OK 100 100 100 100 1.8-1.9 3.8=100 HG2 ARG 35 - HA LEU 26 far 0 100 0 - 4.7-6.2 HG2 ARG 35 - HA LYS 34 far 0 99 0 - 6.2-7.2 QG2 VAL 53 - HA LEU 26 far 0 81 0 - 8.9-9.9 Violated in 0 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 2.7-2.8 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 2 assignments used, quality = 1.00: * H LEU 26 + HB2 LEU 26 OK 100 100 100 100 2.2-2.4 3.9=100 H TYR 27 + HB2 LEU 26 OK 99 99 100 100 2.9-3.1 4.6=100 Violated in 0 structures by 0.00 A. Peak 244 from cnoeabs.peaks (4.07, 2.07, 41.95 ppm; 5.11 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 26 + HB2 LEU 26 OK 100 100 100 100 3.0-3.0 3.0=100 HA LYS 24 + HB2 LEU 26 OK 66 97 100 68 4.5-5.4 11347/4.6=60...(4) HA GLN 25 - HB2 LEU 26 far 0 63 0 - 5.6-5.8 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 3 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 - 6.5-9.1 HB3 LEU 64 - HB2 LEU 26 far 0 85 0 - 8.9-10.4 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 1 assignment used, quality = 1.00: * HG LEU 26 + HB2 LEU 26 OK 100 100 100 100 2.2-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 248 from cnoeabs.peaks (1.18, 2.07, 41.95 ppm; 5.31 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 26 + HB2 LEU 26 OK 100 100 100 100 2.5-3.0 3.2=100 HG12 ILE 56 - HB2 LEU 26 far 4 78 5 - 5.5-7.1 HG13 ILE 56 - HB2 LEU 26 far 0 81 0 - 5.9-6.9 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 2.8-3.2 3.1=100 HG2 ARG 35 - HB2 LEU 26 far 0 100 0 - 5.8-7.7 QG2 VAL 53 - HB2 LEU 26 far 0 81 0 - 7.7-8.9 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 2 assignments used, quality = 1.00: * H TYR 27 + HB2 LEU 26 OK 100 100 100 100 2.9-3.1 4.6=100 H LEU 26 + HB2 LEU 26 OK 99 99 100 100 2.2-2.4 3.9=100 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 4 assignments used, quality = 1.00: * H LEU 26 + HB3 LEU 26 OK 100 100 100 100 3.5-3.6 3.9=100 H TYR 27 + HB3 LEU 26 OK 97 99 100 98 3.4-3.9 4.6=78, 6090/1.8=37...(12) H LEU 26 - HB3 LEU 64 far 0 53 0 - 8.7-9.8 H THR 110 - HB3 LEU 64 far 0 52 0 - 9.7-10.6 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 2.5-2.7 3.0=100 HA LYS 24 - HB3 LEU 26 far 0 97 0 - 5.8-6.8 HA GLN 25 - HB3 LEU 26 far 0 63 0 - 6.5-6.6 HA LEU 26 - HB3 LEU 64 far 0 53 0 - 8.0-9.1 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 8 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 - 5.4-7.2 HA ARG 35 - HB3 LEU 26 far 0 92 0 - 6.7-7.5 HB3 LYS 36 - HB3 LEU 26 far 0 87 0 - 7.3-8.3 HB3 GLN 62 - HB3 LEU 64 far 0 52 0 - 7.7-9.2 HB3 GLN 25 - HB3 LEU 64 far 0 33 0 - 8.0-9.7 HB VAL 53 - HB3 LEU 26 far 0 71 0 - 8.3-9.4 HB2 LEU 26 - HB3 LEU 64 far 0 53 0 - 8.9-10.4 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 8 assignments used, quality = 1.00: * HG LEU 26 + HB3 LEU 26 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 LEU 95 - HB3 LEU 64 far 0 33 0 - 6.0-7.3 HB3 LEU 95 - HB3 LEU 64 far 0 45 0 - 6.2-7.7 HG LEU 97 - HB3 LEU 64 far 0 52 0 - 6.2-8.2 HB ILE 58 - HB3 LEU 64 far 0 47 0 - 6.8-7.7 HG LEU 26 - HB3 LEU 64 far 0 53 0 - 6.9-8.4 HB2 LEU 95 - HB3 LEU 26 far 0 76 0 - 9.4-10.5 HB2 MET 68 - HB3 LEU 64 far 0 28 0 - 9.6-10.1 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 1.9-2.2 3.2=100 QD1 LEU 69 - HB3 LEU 64 far 0 46 0 - 5.1-5.6 QD1 LEU 26 - HB3 LEU 64 far 0 53 0 - 5.4-6.9 HG12 ILE 56 - HB3 LEU 26 far 0 78 0 - 5.7-7.9 HG12 ILE 56 - HB3 LEU 64 far 0 35 0 - 5.9-8.2 HG13 ILE 56 - HB3 LEU 64 far 0 36 0 - 6.4-7.7 HG13 ILE 56 - HB3 LEU 26 far 0 81 0 - 6.5-7.4 QG2 THR 92 - HB3 LEU 64 far 0 31 0 - 6.6-7.9 HB3 LEU 108 - HB3 LEU 64 far 0 51 0 - 8.8-9.4 QD1 LEU 69 - HB3 LEU 26 far 0 95 0 - 9.3-10.5 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 5 assignments used, quality = 1.00: * QD2 LEU 26 + HB3 LEU 26 OK 100 100 100 100 2.6-3.1 3.1=100 HG2 ARG 35 - HB3 LEU 26 far 0 100 0 - 4.5-6.2 QD2 LEU 26 - HB3 LEU 64 far 0 53 0 - 4.5-5.7 QG2 VAL 53 - HB3 LEU 26 far 0 81 0 - 7.2-8.4 QG2 VAL 53 - HB3 LEU 64 far 0 36 0 - 7.9-9.6 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 4 assignments used, quality = 1.00: H LEU 26 + HB3 LEU 26 OK 99 99 100 100 3.5-3.6 3.9=100 * H TYR 27 + HB3 LEU 26 OK 98 100 100 98 3.4-3.9 4.6=78, 6090/1.8=37...(12) H LEU 26 - HB3 LEU 64 far 0 51 0 - 8.7-9.8 H THR 110 - HB3 LEU 64 far 0 52 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 259 from cnoeabs.peaks (7.83, 1.69, 26.81 ppm; 5.39 A): 3 out of 5 assignments used, quality = 1.00: * H LEU 26 + HG LEU 26 OK 100 100 100 100 2.5-3.4 5.3=100 H TYR 27 + HG LEU 26 OK 98 99 100 99 4.7-5.0 3.9/6083=84, 6091/3.0=50...(10) H GLY 94 + HG LEU 97 OK 57 78 75 97 5.3-5.8 9097/7125=52...(12) H ARG 55 - HG LEU 26 far 0 95 0 - 9.3-10.6 H ALA 135 - HG3 ARG 141 far 0 41 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 260 from cnoeabs.peaks (4.07, 1.69, 26.81 ppm; 5.34 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 26 + HG LEU 26 OK 100 100 100 100 3.2-3.6 4.3=100 HA GLN 25 - HG LEU 26 far 0 63 0 - 5.9-6.9 HA LYS 24 - HG LEU 26 far 0 97 0 - 6.2-7.0 HA GLU 90 - HG LEU 97 far 0 88 0 - 8.5-8.9 HA VAL 53 - HG LEU 26 far 0 98 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 261 from cnoeabs.peaks (2.07, 1.69, 26.81 ppm; 4.06 A): 2 out of 10 assignments used, quality = 1.00: * HB2 LEU 26 + HG LEU 26 OK 100 100 100 100 2.2-2.3 3.0=100 HB3 GLN 25 + HG LEU 26 OK 43 76 70 81 3.7-6.3 4.6/6083=45, 277/2.1=24...(10) HB3 GLU 142 - HG3 ARG 141 far 0 43 0 - 4.5-8.2 HG2 PRO 98 - HG LEU 97 far 0 53 0 - 6.7-7.3 HG3 PRO 98 - HG LEU 97 far 0 78 0 - 7.3-7.8 HB3 GLN 62 - HG LEU 97 far 0 89 0 - 7.5-8.5 HB VAL 53 - HG LEU 26 far 0 71 0 - 8.1-9.0 HB3 GLN 62 - HG LEU 26 far 0 100 0 - 9.0-10.9 HA ARG 35 - HG LEU 26 far 0 92 0 - 9.6-10.4 HB3 LYS 36 - HG LEU 26 far 0 87 0 - 9.9-10.8 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 12 assignments used, quality = 1.00: * HB3 LEU 26 + HG LEU 26 OK 100 100 100 100 2.8-3.0 3.0=100 HG2 ARG 141 + HG3 ARG 141 OK 34 34 100 100 1.8-1.8 1.8=100 HG2 ARG 140 - HG3 ARG 141 far 5 51 10 - 3.4-8.2 HG3 ARG 144 - HG3 ARG 141 far 0 51 0 - 5.5-11.7 HB3 LEU 64 - HG LEU 97 far 0 71 0 - 6.2-8.2 HG LEU 108 - HG LEU 97 far 0 51 0 - 6.4-7.0 HB2 MET 68 - HG LEU 97 far 0 55 0 - 6.7-7.1 HB3 LEU 64 - HG LEU 26 far 0 85 0 - 6.9-8.4 HD3 LYS 93 - HG LEU 97 far 0 78 0 - 7.4-8.6 HD2 LYS 24 - HG LEU 26 far 0 99 0 - 7.6-10.5 HB2 PRO 57 - HG LEU 97 far 0 80 0 - 9.3-10.4 HB2 PRO 57 - HG LEU 26 far 0 93 0 - 9.4-10.6 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): 2 out of 8 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 3.3-3.5 9130/2.1=60...(37) HG12 ILE 56 - HG LEU 26 far 0 78 0 - 3.8-5.3 HG13 ILE 56 - HG LEU 26 far 0 81 0 - 4.4-5.2 QD1 LEU 69 - HG LEU 97 far 0 81 0 - 4.5-4.8 HB3 LEU 108 - HG LEU 97 far 0 87 0 - 8.3-8.7 HB2 LEU 72 - HG LEU 97 far 0 81 0 - 8.8-9.1 QD1 LEU 69 - HG LEU 26 far 0 95 0 - 9.2-9.8 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 QG2 VAL 53 - HG LEU 26 far 0 81 0 - 7.1-8.2 HG2 ARG 35 - HG LEU 26 far 0 100 0 - 7.3-8.7 QD2 LEU 26 - HG LEU 97 far 0 90 0 - 8.1-8.7 HG13 ILE 91 - HG LEU 97 far 0 53 0 - 8.9-9.2 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 99 100 100 99 4.7-5.0 3.9/6083=85, 6091/3.0=50...(10) H LEU 26 + HG LEU 26 OK 99 99 100 100 2.5-3.4 5.3=100 H GLY 94 + HG LEU 97 OK 72 87 85 98 5.3-5.8 7110/10140=54...(12) H ARG 55 - HG LEU 26 far 0 83 0 - 9.3-10.6 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 6 assignments used, quality = 1.00: * H LEU 26 + QD1 LEU 26 OK 100 100 100 100 4.0-4.2 4.8=100 H TYR 27 + QD1 LEU 26 OK 99 99 100 100 4.8-5.1 3.6/268=80, 3.9/6084=67...(11) H ARG 55 - QD1 LEU 26 far 0 95 0 - 7.2-8.2 H GLY 94 - HG2 LYS 76 far 0 48 0 - 7.9-8.7 H SER 44 - QD1 LEU 26 far 0 97 0 - 8.0-8.6 H TRP 17 - QD1 LEU 26 far 0 97 0 - 9.9-13.7 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 2.9-3.7 240=99, 276/2.1=64...(21) HA LYS 24 - QD1 LEU 26 far 0 97 0 - 6.5-7.1 HA VAL 53 - QD1 LEU 26 far 0 98 0 - 6.6-7.8 HA GLU 90 - HG2 LYS 76 far 0 56 0 - 6.8-7.8 HA GLN 25 - QD1 LEU 26 far 0 63 0 - 6.8-7.0 HA PRO 52 - QD1 LEU 26 far 0 65 0 - 9.1-10.0 HA LYS 34 - QD1 LEU 26 far 0 100 0 - 9.9-11.2 Violated in 4 structures by 0.01 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 2.5-3.0 3.2=100 HB3 GLN 25 - QD1 LEU 26 far 0 76 0 - 5.1-6.8 HB VAL 53 - QD1 LEU 26 far 0 71 0 - 5.3-6.4 HA ARG 35 - QD1 LEU 26 far 0 92 0 - 6.4-7.7 HB3 LYS 36 - QD1 LEU 26 far 0 87 0 - 7.4-8.6 HB3 GLN 62 - QD1 LEU 26 far 0 100 0 - 9.0-10.4 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 9 assignments used, quality = 1.00: * HB3 LEU 26 + QD1 LEU 26 OK 100 100 100 100 1.9-2.2 3.2=100 HB2 LEU 87 - HG2 LYS 76 far 0 41 0 - 4.2-7.1 HB3 LEU 64 - QD1 LEU 26 far 0 85 0 - 5.4-6.9 HB2 PRO 57 - QD1 LEU 26 far 0 93 0 - 7.4-8.8 HD2 LYS 24 - QD1 LEU 26 far 0 99 0 - 8.0-10.1 HB2 MET 68 - QD1 LEU 26 far 0 68 0 - 8.7-9.1 HB2 LYS 114 - QD1 LEU 26 far 0 92 0 - 9.0-9.7 HB2 MET 68 - HG2 LYS 76 far 0 32 0 - 9.4-9.8 HG2 ARG 124 - HG2 LYS 76 far 0 31 0 - 10.0-11.2 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 11 assignments used, quality = 1.00: * HG LEU 26 + QD1 LEU 26 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LYS 85 - HG2 LYS 76 far 0 52 0 - 7.1-8.0 HB2 LEU 95 - QD1 LEU 26 far 0 76 0 - 7.9-8.2 HB VAL 71 - HG2 LYS 76 far 0 37 0 - 8.0-8.3 HG2 ARG 89 - HG2 LYS 76 far 0 37 0 - 8.5-10.7 HB2 MET 68 - QD1 LEU 26 far 0 65 0 - 8.7-9.1 HB3 LEU 95 - QD1 LEU 26 far 0 93 0 - 8.9-9.3 HB ILE 58 - QD1 LEU 26 far 0 96 0 - 9.2-10.3 HB2 MET 68 - HG2 LYS 76 far 0 31 0 - 9.4-9.8 HB VAL 71 - QD1 LEU 26 far 0 76 0 - 9.7-10.3 HG2 ARG 124 - HG2 LYS 76 far 0 32 0 - 10.0-11.2 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 4 assignments used, quality = 1.00: * QD2 LEU 26 + QD1 LEU 26 OK 100 100 100 100 2.0-2.1 2.1=100 QG2 VAL 53 - QD1 LEU 26 far 0 81 0 - 4.5-5.4 HG13 ILE 91 - HG2 LYS 76 far 0 31 0 - 4.7-5.2 HG2 ARG 35 - QD1 LEU 26 far 0 100 0 - 5.5-6.6 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 6 assignments used, quality = 1.00: * H TYR 27 + QD1 LEU 26 OK 100 100 100 100 4.8-5.1 3.6/268=80, 3.9/6084=67...(11) H LEU 26 + QD1 LEU 26 OK 99 99 100 100 4.0-4.2 4.8=100 H ARG 55 - QD1 LEU 26 far 0 83 0 - 7.2-8.2 H GLY 94 - HG2 LYS 76 far 0 55 0 - 7.9-8.7 H SER 44 - QD1 LEU 26 far 0 100 0 - 8.0-8.6 H TRP 17 - QD1 LEU 26 far 0 87 0 - 9.9-13.7 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 6 assignments used, quality = 1.00: * H LEU 26 + QD2 LEU 26 OK 100 100 100 100 2.3-3.2 6085=100, 6083/2.1=82...(20) H TYR 27 + QD2 LEU 26 OK 39 99 40 98 4.3-4.5 3.6/276=59, 3.9/6085=51...(14) H TYR 27 - HG2 ARG 35 far 0 97 0 - 4.8-7.2 H LEU 26 - HG2 ARG 35 far 0 99 0 - 6.6-8.3 H ARG 55 - QD2 LEU 26 far 0 95 0 - 8.9-10.0 H TRP 17 - QD2 LEU 26 far 0 97 0 - 9.5-13.3 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 10 assignments used, quality = 1.00: * HA LEU 26 + QD2 LEU 26 OK 100 100 100 100 1.8-1.9 3.8=90, 268/2.1=72...(20) HA GLN 25 - QD2 LEU 26 far 0 63 0 - 4.7-5.3 HA LEU 26 - HG2 ARG 35 far 0 99 0 - 4.7-6.2 HA LYS 24 - QD2 LEU 26 far 0 97 0 - 5.9-6.9 HA LYS 34 - HG2 ARG 35 far 0 99 0 - 6.2-7.2 HA LYS 24 - HG2 ARG 35 far 0 94 0 - 7.6-10.3 HA GLN 25 - HG2 ARG 35 far 0 60 0 - 7.8-9.4 HD2 PRO 33 - HG2 ARG 35 far 0 82 0 - 8.2-9.0 HD3 PRO 33 - HG2 ARG 35 far 0 73 0 - 8.4-9.4 HA VAL 53 - QD2 LEU 26 far 0 98 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 277 from cnoeabs.peaks (2.07, 1.08, 26.57 ppm; 3.90 A): 3 out of 12 assignments used, quality = 1.00: * HB2 LEU 26 + QD2 LEU 26 OK 100 100 100 100 2.8-3.2 3.1=100 HA ARG 35 + HG2 ARG 35 OK 89 89 100 100 2.1-3.4 3.9=100 HB3 GLN 25 + QD2 LEU 26 OK 41 76 70 77 2.8-4.9 4.6/6085=38, 261/2.1=20...(12) HB3 LYS 36 - HG2 ARG 35 far 0 84 0 - 4.3-7.6 HB2 LEU 26 - HG2 ARG 35 far 0 99 0 - 5.8-7.7 HB3 GLN 62 - QD2 LEU 26 far 0 100 0 - 6.8-8.1 HA ARG 35 - QD2 LEU 26 far 0 92 0 - 6.8-7.9 HB VAL 53 - QD2 LEU 26 far 0 71 0 - 7.8-8.7 HB3 GLN 25 - HG2 ARG 35 far 0 73 0 - 8.3-10.9 HG2 PRO 33 - HG2 ARG 35 far 0 63 0 - 8.7-9.9 HB3 LYS 36 - QD2 LEU 26 far 0 87 0 - 8.8-9.4 HG3 PRO 33 - HG2 ARG 35 far 0 87 0 - 9.5-10.8 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 10 assignments used, quality = 1.00: * HB3 LEU 26 + QD2 LEU 26 OK 100 100 100 100 2.6-3.1 3.1=100 HB3 LEU 26 - HG2 ARG 35 far 0 99 0 - 4.5-6.2 HB3 LEU 64 - QD2 LEU 26 far 0 85 0 - 4.5-5.7 HD2 LYS 24 - QD2 LEU 26 far 0 99 0 - 6.9-9.6 HB2 MET 68 - QD2 LEU 26 far 0 68 0 - 7.1-7.8 HB2 PRO 57 - QD2 LEU 26 far 0 93 0 - 7.3-8.1 HG3 LYS 34 - HG2 ARG 35 far 0 97 0 - 7.4-8.6 HD2 LYS 24 - HG2 ARG 35 far 0 97 0 - 8.0-12.8 HB2 MET 68 - HG2 ARG 35 far 0 65 0 - 8.2-11.2 HB2 LYS 114 - QD2 LEU 26 far 0 92 0 - 9.8-10.8 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 11 assignments used, quality = 1.00: * HG LEU 26 + QD2 LEU 26 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 95 - QD2 LEU 26 far 0 76 0 - 5.7-6.4 HB3 LEU 95 - QD2 LEU 26 far 0 93 0 - 6.8-7.4 HB2 MET 68 - QD2 LEU 26 far 0 65 0 - 7.1-7.8 HG LEU 26 - HG2 ARG 35 far 0 99 0 - 7.3-8.7 HG LEU 97 - QD2 LEU 26 far 0 100 0 - 8.1-8.7 HB2 MET 68 - HG2 ARG 35 far 0 63 0 - 8.2-11.2 HB VAL 71 - HG2 ARG 35 far 0 73 0 - 8.3-11.4 HB ILE 58 - QD2 LEU 26 far 0 96 0 - 8.6-9.3 HB VAL 71 - QD2 LEU 26 far 0 76 0 - 9.0-9.7 HB2 LEU 95 - HG2 ARG 35 far 0 73 0 - 9.4-12.2 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 7 assignments used, quality = 1.00: * QD1 LEU 26 + QD2 LEU 26 OK 100 100 100 100 2.0-2.1 2.1=100 HG12 ILE 56 - QD2 LEU 26 far 0 78 0 - 3.9-5.7 HG13 ILE 56 - QD2 LEU 26 far 0 81 0 - 4.6-5.7 QD1 LEU 26 - HG2 ARG 35 far 0 99 0 - 5.5-6.6 QD1 LEU 69 - QD2 LEU 26 far 0 95 0 - 6.1-6.8 QG2 THR 92 - QD2 LEU 26 far 0 71 0 - 8.8-9.2 QD1 LEU 69 - HG2 ARG 35 far 0 92 0 - 9.7-12.1 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 6 assignments used, quality = 0.99: H LEU 26 + QD2 LEU 26 OK 99 99 100 100 2.3-3.2 6085=99, 6083/2.1=81...(20) * H TYR 27 + QD2 LEU 26 OK 39 100 40 97 4.3-4.5 3.6/276=59, 3.9/6085=51...(14) H TYR 27 - HG2 ARG 35 far 0 99 0 - 4.8-7.2 H LEU 26 - HG2 ARG 35 far 0 97 0 - 6.6-8.3 H ARG 55 - QD2 LEU 26 far 0 83 0 - 8.9-10.0 H TRP 17 - QD2 LEU 26 far 0 87 0 - 9.5-13.3 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 - 5.3-5.4 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 2.9-3.0 3.0=100 HB2 PHE 67 - HA TYR 27 far 0 87 0 - 6.0-6.9 HB3 ASP 30 - HA TYR 27 far 0 99 0 - 7.5-9.4 HB3 ASP 65 - HA TYR 27 far 0 87 0 - 7.9-10.8 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 3 assignments used, quality = 1.00: * HB3 TYR 27 + HA TYR 27 OK 100 100 100 100 2.6-2.8 3.0=100 HB3 PHE 67 - HA TYR 27 far 0 89 0 - 6.5-7.6 HB2 ASP 30 - HA TYR 27 far 0 98 0 - 7.7-9.0 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 2.0-3.1 3.7=100 H LYS 36 + HA TYR 27 OK 22 92 25 94 4.0-5.3 6203/10970=38...(11) H GLU 37 - HA TYR 27 far 0 96 0 - 6.2-7.4 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 2.1-2.3 3.9=100 H LEU 26 + HB2 TYR 27 OK 87 99 100 87 4.5-4.9 3.9/6096=67...(10) H LEU 26 - HB3 ASP 65 far 0 63 0 - 6.9-9.1 H TYR 27 - HB2 PHE 67 far 0 31 0 - 7.3-8.1 H GLY 94 - HB3 ASP 65 far 0 62 0 - 7.4-9.2 H TYR 27 - HB3 ASP 65 far 0 65 0 - 7.6-10.2 H LEU 26 - HB2 PHE 67 far 0 30 0 - 7.7-8.5 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 2.9-3.0 3.0=100 HA TYR 27 + HB2 PHE 67 OK 22 31 100 71 6.0-6.9 8046/8115=55, 4.9/490=13...(6) HA TYR 27 - HB3 ASP 65 far 0 65 0 - 7.9-10.8 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 10 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 3 52 5 - 3.8-5.5 HB2 ASP 30 - HB2 PHE 67 far 0 29 0 - 6.0-8.2 HB2 ASP 30 - HB3 ASP 65 far 0 61 0 - 6.3-9.4 HA VAL 71 - HB2 PHE 67 far 0 31 0 - 8.1-8.4 HB3 TYR 27 - HB2 PHE 67 far 0 31 0 - 8.5-9.7 HB3 PHE 67 - HB2 TYR 27 far 0 89 0 - 9.1-10.0 HB2 TYR 115 - HB2 PHE 67 far 0 23 0 - 9.3-10.0 HA VAL 71 - HB3 ASP 65 far 0 65 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 294 from cnoeabs.peaks (7.20, 3.06, 38.91 ppm; 5.28 A): 1 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 far 0 92 0 - 6.3-8.0 H LYS 36 - HB2 PHE 67 far 0 25 0 - 6.4-7.1 QD TYR 27 - HB2 PHE 67 far 0 31 0 - 6.7-8.0 H GLU 37 - HB2 PHE 67 far 0 27 0 - 7.3-7.8 H GLU 37 - HB2 TYR 27 far 0 96 0 - 8.5-9.9 QD TYR 27 - HB3 ASP 65 far 0 65 0 - 8.6-11.4 HE3 TRP 88 - HB3 ASP 65 far 0 65 0 - 9.7-12.1 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 3.1-3.3 4.7=100 H GLU 28 - HB3 ASP 65 far 0 65 0 - 7.3-10.0 H GLU 28 - HB2 PHE 67 far 0 31 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 297 from cnoeabs.peaks (7.82, 2.97, 38.91 ppm; 4.48 A): 1 out of 5 assignments used, quality = 1.00: * H TYR 27 + HB3 TYR 27 OK 100 100 100 100 3.3-3.6 3.9=100 H LEU 26 - HB3 TYR 27 far 0 99 0 - 5.9-6.3 H THR 110 - HB2 PHE 106 far 0 66 0 - 6.2-7.0 H TYR 27 - HB3 PHE 67 far 0 33 0 - 7.6-8.5 H LEU 26 - HB3 PHE 67 far 0 32 0 - 7.8-8.7 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 2.6-2.8 3.0=100 HA TYR 27 - HB3 PHE 67 far 0 33 0 - 6.5-7.6 HA THR 110 - HB2 PHE 106 far 0 42 0 - 8.4-9.2 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 10 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 65 - HB3 PHE 67 far 0 25 0 - 3.8-5.5 HB3 ASP 30 - HB3 PHE 67 far 0 31 0 - 4.6-6.5 HB3 TRP 88 - HB2 PHE 106 far 0 64 0 - 7.2-7.8 HB2 PHE 67 - HB3 TYR 27 far 0 87 0 - 8.5-9.7 HB2 TYR 27 - HB3 PHE 67 far 0 33 0 - 9.1-10.0 HE2 LYS 86 - HB2 PHE 106 far 0 65 0 - 9.2-10.9 HE3 LYS 86 - HB2 PHE 106 far 0 66 0 - 9.3-11.4 HB3 ASP 30 - HB3 TYR 27 far 0 99 0 - 9.4-10.8 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 2.3-2.7 2.6=100 H LYS 36 - HB3 TYR 27 far 14 92 15 - 4.9-7.0 H GLU 37 - HB3 TYR 27 far 0 96 0 - 7.2-9.0 H LYS 36 - HB3 PHE 67 far 0 27 0 - 7.4-7.9 QD TYR 27 - HB3 PHE 67 far 0 33 0 - 7.4-8.8 H GLU 37 - HB3 PHE 67 far 0 29 0 - 8.6-9.0 HE3 TRP 88 - HB2 PHE 106 far 0 66 0 - 9.3-9.9 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 97 100 100 97 3.3-3.7 6104/1.8=64, 4.7=61...(7) H PHE 106 + HB2 PHE 106 OK 67 67 100 100 2.3-2.6 4.0=93, 7240/1.8=92...(12) H GLU 28 - HB3 PHE 67 far 0 33 0 - 7.5-8.5 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 1 assignment used, quality = 1.00: * H GLU 28 + HA GLU 28 OK 100 100 100 100 2.9-2.9 3.0=100 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 2 assignments used, quality = 1.00: * HB2 GLU 28 + HA GLU 28 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLU 28 + HA GLU 28 OK 100 100 100 100 2.2-3.6 326=100, 1.8/309=70...(15) 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 2.4-3.0 3.0=100 HB2 LYS 36 - HA GLU 28 far 0 90 0 - 6.7-7.6 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 2 assignments used, quality = 1.00: * HG2 GLU 28 + HA GLU 28 OK 100 100 100 100 2.2-3.6 326=100, 1.8/309=70...(15) HB2 GLU 28 + HA GLU 28 OK 100 100 100 100 2.3-3.0 3.0=100 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 = 0.95: * HG3 GLU 28 + HA GLU 28 OK 95 100 95 100 3.1-3.8 333=95, 1.8/326=76...(12) HG2 MET 68 - HA GLU 28 far 0 73 0 - 8.1-9.2 HB2 ASP 65 - HA GLU 28 far 0 87 0 - 9.8-10.6 HB3 PRO 33 - HA GLU 28 far 0 83 0 - 10.0-12.4 Violated in 3 structures by 0.03 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 2.4-3.7 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 2.3-3.0 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 - 8.5-9.8 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 HG2 MET 68 - HB2 GLU 28 far 0 73 0 - 9.4-10.7 HB2 ASP 65 - HB2 GLU 28 far 0 87 0 - 9.5-11.4 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 2.5-3.8 6110=100, 311/1.8=74...(17) 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 2.4-3.0 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 98 100 100 99 2.6-3.0 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 2.6-3.0 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 2.3-3.0 3.0=100 HG2 MET 68 - HB3 GLU 28 far 0 73 0 - 9.2-10.1 HB2 ASP 65 - HB3 GLU 28 far 0 87 0 - 9.8-11.5 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 5 assignments used, quality = 1.00: * H LEU 29 + HB3 GLU 28 OK 100 100 100 100 4.1-4.5 4.3=100 HE21 GLN 25 + HB3 GLU 28 OK 44 89 90 55 3.8-7.6 5.5/10860=42, 10852/1.8=22 QD PHE 23 - HB3 GLU 28 far 0 63 0 - 7.7-10.0 HE21 GLN 22 - HB3 GLU 28 far 0 97 0 - 8.6-11.4 HD2 HIS 14 - HB3 GLU 28 far 0 95 0 - 9.6-23.9 Violated in 0 structures by 0.00 A. Peak 325 from cnoeabs.peaks (7.70, 2.22, 36.00 ppm; 4.08 A increased from 3.84 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 28 + HG2 GLU 28 OK 100 100 100 100 1.9-4.1 6112/1.8=84, 3.0/326=75...(13) Violated in 0 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 = 0.94: * HA GLU 28 + HG2 GLU 28 OK 94 100 95 99 2.2-3.6 309/1.8=65, 3.8=62...(15) Violated in 1 structures by 0.02 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 2.6-3.0 3.0=100 HB2 LYS 36 - HG2 GLU 37 far 0 70 0 - 4.8-6.4 HB2 LYS 36 - HG2 GLU 28 far 0 90 0 - 6.6-9.6 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 4 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 0 63 0 - 4.4-6.1 HG2 MET 68 - HG2 GLU 28 far 0 73 0 - 9.2-11.4 HB2 ASP 65 - HG2 GLU 28 far 0 87 0 - 9.3-12.6 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 2.6-3.4 6112=100, 325/1.8=66...(16) 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 3.1-3.8 309=100, 326/1.8=79...(12) Violated in 2 structures by 0.02 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...(15) 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 2.3-3.0 3.0=100 HB2 LYS 36 - HG3 GLU 28 far 0 90 0 - 7.2-9.4 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 84 100 90 93 2.2-3.0 3.0=65, 3.0/309=28...(15) 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): 2 out of 5 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 OK 43 89 80 61 2.3-7.0 10936/344=35...(5) QD PHE 23 - HA LEU 29 far 0 63 0 - 7.5-9.0 HD2 HIS 14 - HA LEU 29 far 0 95 0 - 9.7-22.0 HE21 GLN 22 - HA LEU 29 far 0 97 0 - 9.8-13.0 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 3.0-3.0 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 2.4-2.5 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 3.1-3.2 2.1/372=88, 3.7=87...(17) HB2 GLN 25 - HA LEU 29 far 0 98 0 - 5.5-7.0 Violated in 0 structures by 0.00 A. Peak 344 from cnoeabs.peaks (0.91, 3.94, 58.31 ppm; 2.76 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 29 + HA LEU 29 OK 100 100 100 100 1.9-2.3 372=100, 2.1/343=41...(17) QG1 VAL 63 - HA LEU 29 far 0 99 0 - 5.7-6.7 QG2 VAL 63 - HA LEU 29 far 0 96 0 - 5.8-6.8 Violated in 0 structures by 0.00 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 3.8-3.9 380=96, 2.1/372=96...(16) HG3 ARG 35 - HA LEU 29 far 0 100 0 - 4.7-7.5 HB2 LEU 39 - HA LEU 29 far 0 85 0 - 9.7-10.6 QD1 LEU 116 - HA LEU 29 far 0 63 0 - 9.9-10.6 Violated in 4 structures by 0.00 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 3.6-3.6 3.6=100 H PHE 67 - HA LEU 29 far 0 89 0 - 6.8-7.8 H ARG 35 - HA LEU 29 far 0 100 0 - 8.9-10.1 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 2.3-2.5 4.0=100 HE21 GLN 25 - HB2 LEU 29 far 0 89 0 - 5.0-9.7 QD PHE 23 - HB2 LEU 29 far 0 63 0 - 8.6-9.6 HE21 GLN 22 - HB2 LEU 29 far 0 97 0 - 9.7-13.1 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 3.0-3.0 2.9=100 HA3 GLY 94 - HB2 LEU 29 far 0 92 0 - 9.4-10.7 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 - 9.9-11.3 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 2.4-2.5 3.0=100 HB2 GLN 25 - HB2 LEU 29 far 0 98 0 - 6.9-8.7 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 4 assignments used, quality = 1.00: * QD2 LEU 29 + HB2 LEU 29 OK 100 100 100 100 3.2-3.2 3.2=100 QG2 VAL 63 - HB2 LEU 29 far 0 96 0 - 6.8-7.5 QG1 VAL 63 - HB2 LEU 29 far 0 99 0 - 7.4-8.0 QG2 ILE 91 - HB2 LEU 29 far 0 96 0 - 9.8-10.7 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 2.1-2.5 3.1=100 HG3 ARG 35 + HB2 LEU 29 OK 49 100 70 70 2.1-5.4 369/3.0=18, 6126/6122=18...(14) HB2 LEU 39 - HB2 LEU 29 far 0 85 0 - 7.3-8.6 QD1 LEU 116 - HB2 LEU 29 far 0 63 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 354 from cnoeabs.peaks (7.31, 1.52, 42.06 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 30 + HB2 LEU 29 OK 100 100 100 100 2.2-2.4 4.2=100 H PHE 67 - HB2 LEU 29 far 4 89 5 - 5.0-5.7 H ARG 35 - HB2 LEU 29 far 0 100 0 - 6.3-7.6 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 3 assignments used, quality = 1.00: * H LEU 29 + HB3 LEU 29 OK 100 100 100 100 3.6-3.6 6123=100, 6122/1.8=84...(16) HE21 GLN 25 - HB3 LEU 29 far 0 89 0 - 4.6-8.9 QD PHE 23 - HB3 LEU 29 far 0 63 0 - 8.6-9.6 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 2.4-2.5 2.9=100 HA3 GLY 94 - HB3 LEU 29 far 0 92 0 - 8.1-9.2 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 1 assignment used, quality = 1.00: * HB2 LEU 29 + HB3 LEU 29 OK 100 100 100 100 1.8-1.8 1.8=100 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 3.0-3.0 3.0=100 HB2 GLN 25 - HB3 LEU 29 far 0 98 0 - 6.9-8.6 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 2.2-2.4 3.2=100 QG2 VAL 63 - HB3 LEU 29 far 0 96 0 - 6.2-7.0 QG1 VAL 63 - HB3 LEU 29 far 0 99 0 - 6.6-7.4 QG2 ILE 91 - HB3 LEU 29 far 0 96 0 - 8.7-9.7 HB2 LEU 64 - HB3 LEU 29 far 0 100 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 361 from cnoeabs.peaks (0.96, 1.49, 42.06 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 29 + HB3 LEU 29 OK 100 100 100 100 2.2-2.5 3.1=100 HG3 ARG 35 - HB3 LEU 29 far 15 100 15 - 3.8-7.1 QD1 LEU 116 - HB3 LEU 29 far 0 63 0 - 8.2-8.9 HB2 LEU 39 - HB3 LEU 29 far 0 85 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 362 from cnoeabs.peaks (7.31, 1.49, 42.06 ppm; 4.48 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 30 + HB3 LEU 29 OK 100 100 100 100 3.2-3.5 4.2=100 H PHE 67 - HB3 LEU 29 far 0 89 0 - 4.9-5.9 H ARG 35 - HB3 LEU 29 far 0 100 0 - 7.8-9.3 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 4 assignments used, quality = 1.00: * H LEU 29 + HG LEU 29 OK 100 100 100 100 2.2-2.6 6124=100, 6125/2.1=66...(20) HE21 GLN 25 - HG LEU 29 far 0 89 0 - 4.2-8.3 QD PHE 23 - HG LEU 29 far 0 63 0 - 6.3-7.3 HE21 GLN 22 - HG LEU 29 far 0 97 0 - 7.5-11.2 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 1 assignment used, quality = 1.00: * HA LEU 29 + HG LEU 29 OK 100 100 100 100 3.1-3.2 3.7=100 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 1 assignment used, quality = 1.00: * HB2 LEU 29 + HG LEU 29 OK 100 100 100 100 2.4-2.5 3.0=100 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 1 assignment used, quality = 1.00: * HB3 LEU 29 + HG LEU 29 OK 100 100 100 100 3.0-3.0 3.0=100 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 5 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 - 5.1-5.7 QG1 VAL 63 - HG LEU 29 far 0 99 0 - 5.8-6.3 QG1 VAL 53 - HG LEU 29 far 0 98 0 - 9.0-9.8 HB2 LEU 64 - HG LEU 29 far 0 100 0 - 9.8-10.6 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 49 100 70 69 3.0-5.5 6126/6124=19, 353/3.0=19...(12) HB2 LEU 39 - HG LEU 29 far 0 85 0 - 6.8-7.7 QD1 LEU 116 - HG LEU 29 far 0 63 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 371 from cnoeabs.peaks (6.91, 0.91, 23.00 ppm; 3.57 A increased from 3.17 A): 2 out of 6 assignments used, quality = 1.00: * H LEU 29 + QD2 LEU 29 OK 100 100 100 100 3.2-3.5 6125=100, 3.0/372=73...(21) HE21 GLN 25 + QD2 LEU 29 OK 78 89 90 97 2.3-5.4 1.7/8073=60, 10936=53...(14) QD PHE 23 - QD2 LEU 29 far 0 63 0 - 4.8-5.7 HE21 GLN 22 - QD2 LEU 29 far 0 97 0 - 7.0-10.6 HD2 HIS 14 - QD2 LEU 29 far 0 95 0 - 7.3-16.9 QD TYR 112 - QD2 LEU 29 far 0 85 0 - 9.0-9.8 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 2 assignments used, quality = 0.99: * HA LEU 29 + QD2 LEU 29 OK 99 100 100 99 1.9-2.3 344=82, 343/2.1=35...(17) HA3 GLY 94 - QD2 LEU 29 far 0 92 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 373 from cnoeabs.peaks (1.52, 0.91, 23.00 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 29 + QD2 LEU 29 OK 100 100 100 100 3.2-3.2 3.2=100 HG3 PRO 57 - QD2 LEU 29 far 0 99 0 - 7.6-8.4 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 1 assignment used, quality = 1.00: * HB3 LEU 29 + QD2 LEU 29 OK 100 100 100 100 2.2-2.4 3.2=94, 2.9/372=59...(13) Violated in 0 structures by 0.00 A. Peak 375 from cnoeabs.peaks (2.16, 0.91, 23.00 ppm; 2.78 A): 1 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 far 0 98 0 - 3.1-4.7 HG2 GLN 111 - QD2 LEU 29 far 0 63 0 - 9.8-10.7 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 - 4.4-6.6 QD1 LEU 116 - QD2 LEU 29 far 0 63 0 - 6.7-7.4 HB2 LEU 39 - QD2 LEU 29 far 0 85 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 378 from cnoeabs.peaks (7.31, 0.91, 23.00 ppm; 4.64 A increased from 3.71 A): 2 out of 5 assignments used, quality = 1.00: * H ASP 30 + QD2 LEU 29 OK 100 100 100 100 4.5-4.7 6134=94, 3.6/372=88...(14) H PHE 67 + QD2 LEU 29 OK 88 89 100 99 4.3-4.8 8407/2.1=58...(12) H ARG 35 - QD2 LEU 29 far 0 100 0 - 8.2-9.1 QD TYR 115 - QD2 LEU 29 far 0 100 0 - 8.7-9.9 HZ2 TRP 17 - QD2 LEU 29 far 0 76 0 - 9.7-15.8 Violated in 0 structures by 0.00 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 3.5-3.9 6124/2.1=79, 6125/2.1=77...(20) HE21 GLN 25 - QD1 LEU 29 far 0 89 0 - 4.9-7.9 QD PHE 23 - QD1 LEU 29 far 0 63 0 - 5.9-6.9 HE21 GLN 22 - QD1 LEU 29 far 0 97 0 - 7.0-10.7 QD TYR 112 - QD1 LEU 29 far 0 85 0 - 7.6-8.6 HD2 HIS 14 - QD1 LEU 29 far 0 95 0 - 9.5-18.7 Violated in 1 structures by 0.00 A. Peak 380 from cnoeabs.peaks (3.94, 0.96, 25.10 ppm; 3.96 A increased from 3.73 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 29 + QD1 LEU 29 OK 100 100 100 100 3.8-3.9 345=100, 372/2.1=97...(17) HA3 GLY 94 - QD1 LEU 29 far 0 92 0 - 7.7-8.5 HA TYR 112 - QD1 LEU 29 far 0 57 0 - 8.8-9.6 Violated in 0 structures by 0.00 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 2.1-2.5 3.1=100 HG3 PRO 57 - QD1 LEU 29 far 0 99 0 - 7.9-8.7 HG2 LYS 34 - QD1 LEU 29 far 0 71 0 - 9.5-10.3 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 2.2-2.5 3.1=100 HG2 LYS 34 - QD1 LEU 29 far 0 96 0 - 9.5-10.3 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 3 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 - 5.1-6.9 HG2 GLN 111 - QD1 LEU 29 far 0 63 0 - 9.9-10.8 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 0 96 0 - 4.1-4.7 QG1 VAL 63 - QD1 LEU 29 far 0 99 0 - 5.3-5.9 QG1 VAL 53 - QD1 LEU 29 far 0 98 0 - 6.9-7.8 QG2 ILE 91 - QD1 LEU 29 far 0 96 0 - 7.0-7.7 HB2 LEU 64 - QD1 LEU 29 far 0 100 0 - 7.0-7.6 QD1 ILE 101 - QD1 LEU 29 far 0 60 0 - 9.7-10.3 HB2 LEU 108 - QD1 LEU 29 far 0 93 0 - 9.8-10.8 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 4.1-4.5 6131/3.1=67, 6132/3.1=67...(14) H PHE 67 + QD1 LEU 29 OK 89 89 100 100 2.2-2.8 8407=64, 10876/8075=52...(25) H ARG 35 - QD1 LEU 29 far 0 100 0 - 6.4-7.1 QD TYR 115 - QD1 LEU 29 far 0 100 0 - 7.7-8.9 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 - 8.1-9.2 H PHE 67 - HA ASP 30 far 0 89 0 - 9.0-10.1 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 2.6-3.0 3.0=100 HE2 LYS 93 - HA ASN 96 far 0 24 0 - 3.5-7.7 HB3 PHE 67 - HA ASP 30 far 0 68 0 - 6.8-7.9 HB3 TYR 27 - HA ASP 30 far 0 98 0 - 9.6-10.0 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 5 assignments used, quality = 1.00: * HB3 ASP 30 + HA ASP 30 OK 100 100 100 100 2.3-2.9 3.0=100 HB3 ASP 65 - HA ASP 30 far 0 68 0 - 6.9-8.8 HB2 PHE 67 - HA ASP 30 far 0 68 0 - 7.9-9.3 HB3 ASP 65 - HA ASN 96 far 0 27 0 - 7.9-9.3 HB3 ASP 30 - HA ASN 96 far 0 49 0 - 9.5-11.7 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 1 assignment used, quality = 1.00: * H GLY 31 + HA ASP 30 OK 100 100 100 100 3.5-3.5 3.6=100 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 2.6-3.7 3.8=100 H ARG 35 - HB2 ASP 30 far 0 100 0 - 5.5-7.2 H PHE 67 - HB2 ASP 30 far 0 89 0 - 7.3-9.5 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 2.6-3.0 3.0=100 HA PRO 33 - HB2 ASP 30 far 0 78 0 - 8.0-9.1 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 5 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 - 6.0-8.2 HB3 ASP 65 - HB2 ASP 30 far 0 68 0 - 6.3-9.4 HE2 LYS 34 - HB2 ASP 30 far 0 95 0 - 8.5-10.5 HE3 LYS 34 - HB2 ASP 30 far 0 98 0 - 8.7-11.3 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 5 assignments used, quality = 1.00: * HA ASP 30 + HB3 ASP 30 OK 100 100 100 100 2.3-2.9 3.0=100 HA PRO 33 - HE2 LYS 34 far 0 52 0 - 7.0-8.2 HA PRO 33 - HE3 LYS 34 far 0 61 0 - 7.3-8.7 HA PRO 33 - HB3 ASP 30 far 0 78 0 - 9.1-10.0 HA ASN 96 - HB3 ASP 30 far 0 96 0 - 9.5-11.7 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 14 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 - 4.6-6.5 HA VAL 82 - HE2 LYS 86 far 0 96 0 - 7.2-8.6 HA VAL 82 - HE3 LYS 86 far 0 95 0 - 7.6-9.1 HE2 LYS 85 - HE3 LYS 86 far 0 54 0 - 7.7-11.1 HE2 LYS 85 - HE2 LYS 86 far 0 55 0 - 8.3-11.0 HA VAL 71 - HE3 LYS 34 far 0 84 0 - 8.4-12.0 HB2 ASP 30 - HE2 LYS 34 far 0 75 0 - 8.5-10.5 HB2 ASP 30 - HE3 LYS 34 far 0 86 0 - 8.7-11.3 HA VAL 71 - HB3 ASP 30 far 0 99 0 - 9.1-10.4 HB2 PHE 106 - HE2 LYS 86 far 0 62 0 - 9.2-10.9 HA VAL 71 - HE2 LYS 34 far 0 73 0 - 9.2-12.6 HB2 PHE 106 - HE3 LYS 86 far 0 61 0 - 9.3-11.4 HB3 TYR 27 - HB3 ASP 30 far 0 98 0 - 9.4-10.8 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 2.9-3.0 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 3.4-3.5 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 2.4-2.5 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 1 assignment used, quality = 1.00: * H ASP 32 + HA3 GLY 31 OK 100 100 100 100 3.0-3.2 3.5=100 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 2.5-3.0 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 2.4-3.0 3.0=100 HD2 ARG 35 - HA ASP 32 far 0 78 0 - 5.0-8.7 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 3.0-3.7 6153=92, 6154/1.8=83...(8) H LEU 39 - HB2 ASP 32 far 0 97 0 - 7.8-9.5 Violated in 2 structures by 0.02 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 2.5-3.0 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 far 0 78 0 - 4.6-7.6 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 2.1-2.8 6154=100, 414/1.8=74...(7) H LEU 39 - HB3 ASP 32 far 0 97 0 - 8.4-10.2 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 2.4-3.0 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 2.2-2.5 423=100, 425/1.8=69...(14) 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 2.2-2.5 422=97, 1.8/424=68...(14) 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...(13) 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...(13) 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 - 8.9-9.4 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 - 5.8-5.9 HA ARG 35 - HD2 PRO 33 far 0 87 0 - 6.9-7.5 HB2 GLU 37 - HD2 PRO 33 far 0 65 0 - 7.5-8.8 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 1 assignment used, quality = 1.00: * HB3 PRO 33 + HD2 PRO 33 OK 100 100 100 100 4.0-4.0 3.0=100 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 - 9.7-10.3 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 - 9.7-10.3 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 2.8-3.1 6159/2.3=81, 441/1.8=67...(19) 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 - 9.2-9.6 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 - 7.2-7.3 HA ARG 35 - HD3 PRO 33 far 0 87 0 - 8.0-8.3 HB2 GLU 37 - HD3 PRO 33 far 0 65 0 - 8.2-9.3 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 1 assignment used, quality = 1.00: * HB3 PRO 33 + HD3 PRO 33 OK 100 100 100 100 3.9-3.9 3.0=100 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 - 9.5-10.3 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 - 9.5-10.3 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 3.9-4.1 6159/2.3=89, 433/1.8=86...(15) 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 - 5.5-6.7 HB3 LYS 34 - HA PRO 33 far 0 99 0 - 6.3-6.5 HA ARG 35 - HA PRO 33 far 0 87 0 - 6.4-6.7 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 - 8.7-12.8 Violated in 0 structures by 0.00 A. Peak 445 from cnoeabs.peaks (2.10, 4.41, 64.61 ppm; 4.06 A increased from 3.61 A): 2 out of 3 assignments used, quality = 1.00: * HG2 PRO 33 + HA PRO 33 OK 100 100 100 100 3.9-3.9 3.8=100 HG3 PRO 33 + HA PRO 33 OK 97 97 100 100 4.0-4.0 3.8=100 HB3 LYS 36 - HA PRO 33 far 0 98 0 - 5.9-6.8 Violated in 0 structures by 0.00 A. Peak 446 from cnoeabs.peaks (2.09, 4.41, 64.61 ppm; 3.90 A increased from 3.67 A): 2 out of 3 assignments used, quality = 1.00: * HG3 PRO 33 + HA PRO 33 OK 100 100 100 100 4.0-4.0 3.8=100 HG2 PRO 33 + HA PRO 33 OK 97 97 100 100 3.9-3.9 3.8=100 HB3 LYS 36 - HA PRO 33 far 0 100 0 - 5.9-6.8 Violated in 0 structures by 0.00 A. Peak 447 from cnoeabs.peaks (4.05, 4.41, 64.61 ppm; 4.29 A increased from 4.04 A): 1 out of 2 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 poor 16 78 20 - 4.6-4.7 Violated in 0 structures by 0.00 A. Peak 448 from cnoeabs.peaks (4.09, 4.41, 64.61 ppm; 4.21 A): 1 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 far 0 83 0 - 4.6-4.7 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 3.3-3.4 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 - 6.3-6.5 HA ASP 40 - HB2 PRO 52 far 0 67 0 - 9.7-10.8 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 5 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 far 7 73 10 - 2.5-4.5 HG3 GLN 47 - HB2 PRO 52 far 0 73 0 - 3.9-5.3 QE MET 46 - HB2 PRO 52 far 0 62 0 - 5.1-6.1 HB3 PRO 33 - HB3 LYS 34 far 0 90 0 - 5.6-6.0 Violated in 0 structures by 0.00 A. Peak 453 from cnoeabs.peaks (2.10, 2.04, 32.01 ppm; 4.11 A): 2 out of 8 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 0 90 0 - 5.0-5.3 HB VAL 53 - HB2 PRO 52 far 0 77 0 - 5.8-6.2 HG3 PRO 33 - HB3 LYS 34 far 0 84 0 - 6.7-7.0 HB3 LYS 36 - HB2 PRO 33 far 0 98 0 - 7.8-8.8 HD2 ARG 49 - HB2 PRO 52 far 0 39 0 - 8.5-10.5 HB3 LYS 36 - HB3 LYS 34 far 0 86 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 454 from cnoeabs.peaks (2.09, 2.04, 32.01 ppm; 4.11 A): 2 out of 8 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 0 84 0 - 5.0-5.3 HB VAL 53 - HB2 PRO 52 far 0 73 0 - 5.8-6.2 HG3 PRO 33 - HB3 LYS 34 far 0 90 0 - 6.7-7.0 HB3 LYS 36 - HB2 PRO 33 far 0 100 0 - 7.8-8.8 HD2 ARG 49 - HB2 PRO 52 far 0 60 0 - 8.5-10.5 HB3 LYS 36 - HB3 LYS 34 far 0 90 0 - 8.6-9.3 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 2.3-2.3 3.0=100 HA VAL 53 - HB2 PRO 52 far 0 41 0 - 5.6-6.0 HA LYS 34 - HB2 PRO 33 far 0 78 0 - 5.7-5.7 HD2 PRO 33 - HB3 LYS 34 far 0 90 0 - 5.8-5.9 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 2.3-2.3 3.0=100 HA VAL 53 - HB2 PRO 52 far 0 67 0 - 5.6-6.0 HA LYS 34 - HB2 PRO 33 far 0 83 0 - 5.7-5.7 HD3 PRO 33 - HB3 LYS 34 far 0 90 0 - 7.2-7.3 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 4.4-4.5 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 - 5.2-6.2 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 6 assignments used, quality = 1.00: * HB2 PRO 33 + HB3 PRO 33 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 37 - HB3 PRO 33 far 0 65 0 - 5.4-6.7 HB3 LYS 34 - HB3 PRO 33 far 0 99 0 - 5.6-6.0 HA ARG 35 - HG2 MET 68 far 0 80 0 - 7.2-7.6 HA ARG 35 - HB3 PRO 33 far 0 87 0 - 7.9-8.1 HB3 GLN 62 - HG2 MET 11 far 0 48 0 - 8.1-14.4 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 6 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 - 5.5-9.8 HB3 LYS 36 - HB3 PRO 33 far 0 98 0 - 7.4-8.6 HB2 LEU 26 - HG2 MET 68 far 0 59 0 - 9.0-9.8 HB3 GLN 25 - HG2 MET 68 far 0 95 0 - 9.3-10.8 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 7 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 - 5.5-9.8 HB3 LYS 36 - HB3 PRO 33 far 0 100 0 - 7.4-8.6 HB3 GLN 62 - HG2 MET 11 far 0 68 0 - 8.1-14.4 HB2 LEU 26 - HG2 MET 68 far 0 83 0 - 9.0-9.8 HB3 GLN 25 - HG2 MET 68 far 0 94 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 463 from cnoeabs.peaks (4.05, 2.43, 32.01 ppm; 4.17 A increased from 3.70 A): 2 out of 4 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 78 78 100 100 4.3-4.4 3.0/6158=66, ~6156=39...(17) HA LEU 26 - HG2 MET 68 far 0 78 0 - 6.3-7.0 HA GLN 25 - HG2 MET 68 far 0 92 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 464 from cnoeabs.peaks (4.09, 2.43, 32.01 ppm; 4.09 A increased from 3.64 A): 2 out of 3 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 74 83 90 99 4.3-4.4 3.0/6158=64, ~6156=38...(16) HA LEU 26 - HG2 MET 68 far 0 69 0 - 6.3-7.0 Violated in 0 structures by 0.00 A. Peak 466 from cnoeabs.peaks (4.41, 2.10, 27.30 ppm; 3.95 A increased from 3.72 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 cnoeabs.peaks (2.04, 2.10, 27.30 ppm; 4.11 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 0 99 0 - 5.0-5.3 HB2 GLU 37 - HG2 PRO 33 far 0 65 0 - 6.3-7.5 HB3 LYS 34 - HG3 PRO 33 far 0 86 0 - 6.7-7.0 HA ARG 35 - HG2 PRO 33 far 0 87 0 - 7.6-8.0 HB2 GLU 37 - HG3 PRO 33 far 0 53 0 - 7.7-8.9 HA ARG 35 - HG3 PRO 33 far 0 72 0 - 8.9-9.2 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): 1 out of 2 assignments used, quality = 1.00: * H LYS 34 + HG2 PRO 33 OK 100 100 100 100 2.9-3.4 6159=100, 6158/2.3=67...(17) H LYS 34 - HG3 PRO 33 far 0 90 0 - 4.3-4.7 Violated in 0 structures by 0.00 A. Peak 474 from cnoeabs.peaks (4.41, 2.09, 27.30 ppm; 3.91 A increased from 3.68 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 cnoeabs.peaks (2.04, 2.09, 27.30 ppm; 4.11 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 0 86 0 - 5.0-5.3 HB2 GLU 37 - HG2 PRO 33 far 0 53 0 - 6.3-7.5 HB3 LYS 34 - HG3 PRO 33 far 0 99 0 - 6.7-7.0 HA ARG 35 - HG2 PRO 33 far 0 72 0 - 7.6-8.0 HB2 GLU 37 - HG3 PRO 33 far 0 65 0 - 7.7-8.9 HA ARG 35 - HG3 PRO 33 far 0 87 0 - 8.9-9.2 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 = 0.93: H LYS 34 + HG2 PRO 33 OK 90 90 100 100 2.9-3.4 6160=100, 6158/2.3=74...(17) * H LYS 34 + HG3 PRO 33 OK 35 100 35 100 4.3-4.7 6159/1.8=89, 6158/2.3=74...(16) 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 - 7.0-7.1 H MET 113 - HA LEU 132 far 0 37 0 - 9.9-10.5 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 4 assignments used, quality = 1.00: * HB2 LYS 34 + HA LYS 34 OK 100 100 100 100 3.0-3.0 3.0=100 QE MET 113 - HA LEU 132 far 0 35 0 - 5.9-6.3 HB VAL 63 - HA LEU 26 far 0 64 0 - 6.6-7.5 HB ILE 56 - HA LEU 26 far 0 97 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 485 from cnoeabs.peaks (2.03, 4.07, 57.19 ppm; 3.14 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 34 + HA LYS 34 OK 100 100 100 100 2.3-2.3 3.0=100 HB2 GLU 37 + HA LYS 34 OK 64 85 95 79 2.2-3.7 3.0/10918=35...(6) HB3 GLU 37 - HA LYS 34 far 0 78 0 - 3.7-4.5 HA ARG 35 - HA LYS 34 far 0 68 0 - 4.7-4.8 HB2 PRO 33 - HA LYS 34 far 0 99 0 - 5.7-5.7 HA ARG 35 - HA LEU 26 far 0 66 0 - 7.2-8.3 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 7 assignments used, quality = 1.00: * HG2 LYS 34 + HA LYS 34 OK 100 100 100 100 2.8-2.9 4.0=53, 6166/3.0=51...(28) QB ALA 135 + HA LEU 132 OK 43 44 100 97 2.8-3.1 4586=60, 2.9/7728=39...(14) HB2 LEU 29 - HA LEU 26 far 0 69 0 - 4.3-4.5 HB3 LEU 29 - HA LEU 26 far 0 94 0 - 4.5-4.8 QB ALA 134 - HA LEU 132 far 0 51 0 - 4.6-4.8 HG3 PRO 57 - HA LEU 26 far 0 83 0 - 9.3-10.4 HB2 LEU 29 - HA LYS 34 far 0 71 0 - 9.5-10.8 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 5 assignments used, quality = 1.00: * HG3 LYS 34 + HA LYS 34 OK 100 100 100 100 3.9-3.9 1.8/486=82, 4.0=79...(26) HB3 LEU 26 + HA LEU 26 OK 98 98 100 100 2.5-2.7 3.0=100 HG13 ILE 136 - HA LEU 132 far 0 42 0 - 6.3-6.5 HD2 LYS 24 - HA LEU 26 far 0 99 0 - 7.1-9.9 HB3 LEU 64 - HA LEU 26 far 0 94 0 - 8.0-9.1 Violated in 0 structures by 0.00 A. Peak 488 from cnoeabs.peaks (1.79, 4.07, 57.19 ppm; 4.02 A increased from 3.58 A): 4 out of 9 assignments used, quality = 1.00: HD3 LYS 34 + HA LYS 34 OK 100 100 100 100 3.6-4.0 539/3.0=74, 2.9/486=74...(23) * HD2 LYS 34 + HA LYS 34 OK 95 100 95 100 3.5-4.3 2.9/486=74, 4.7=62...(30) HB VAL 80 + HA LEU 132 OK 42 42 100 100 4.0-4.2 2.1/8748=89...(20) HD3 LYS 36 + HA LYS 34 OK 38 60 90 71 3.0-4.4 6223/10889=29...(8) HG LEU 39 - HA LEU 26 far 0 81 0 - 5.5-6.1 HB3 ARG 35 - HA LYS 34 far 0 71 0 - 5.6-6.5 HB3 ARG 35 - HA LEU 26 far 0 69 0 - 5.7-7.6 HG LEU 39 - HA LYS 34 far 0 83 0 - 7.3-7.7 HB3 LYS 24 - HA LEU 26 far 0 99 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 489 from cnoeabs.peaks (1.79, 4.07, 57.19 ppm; 4.02 A increased from 3.58 A): 4 out of 9 assignments used, quality = 1.00: * HD3 LYS 34 + HA LYS 34 OK 100 100 100 100 3.6-4.0 539/3.0=74, 2.9/486=74...(23) HD2 LYS 34 + HA LYS 34 OK 95 100 95 100 3.5-4.3 2.9/486=74, 4.7=62...(30) HB VAL 80 + HA LEU 132 OK 42 42 100 100 4.0-4.2 2.1/8748=89...(20) HD3 LYS 36 + HA LYS 34 OK 38 60 90 71 3.0-4.4 6223/10889=29...(8) HG LEU 39 - HA LEU 26 far 0 81 0 - 5.5-6.1 HB3 ARG 35 - HA LYS 34 far 0 71 0 - 5.6-6.5 HB3 ARG 35 - HA LEU 26 far 0 69 0 - 5.7-7.6 HG LEU 39 - HA LYS 34 far 0 83 0 - 7.3-7.7 HB3 LYS 24 - HA LEU 26 far 0 99 0 - 7.7-8.4 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 9 assignments used, quality = 1.00: * HE2 LYS 34 + HA LYS 34 OK 100 100 100 100 5.5-5.9 3.7/486=96, 6.2=84...(20) HE3 LYS 34 + HA LYS 34 OK 100 100 100 100 5.4-6.0 3.7/486=96, 6.2=84...(20) HB2 TYR 27 + HA LEU 26 OK 97 99 100 99 5.5-5.7 6096/3.6=92, 290/2.9=41...(11) HB2 PHE 67 + HA LEU 26 OK 85 93 100 92 5.2-5.9 10564/268=63...(6) HB3 ASP 65 + HA LEU 26 OK 73 93 80 99 4.4-6.8 10565/276=78...(9) HB3 ASP 30 - HA LEU 26 far 0 93 0 - 7.7-9.6 HA2 GLY 78 - HA LEU 132 far 0 41 0 - 8.1-9.4 HB2 PHE 67 - HA LYS 34 far 0 95 0 - 8.3-8.6 HB3 ASP 30 - HA LYS 34 far 0 95 0 - 9.3-10.8 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 9 assignments used, quality = 1.00: * HE3 LYS 34 + HA LYS 34 OK 100 100 100 100 5.4-6.0 3.7/486=96, 6.2=85...(20) HE2 LYS 34 + HA LYS 34 OK 100 100 100 100 5.5-5.9 3.7/486=96, 6.2=85...(20) HB2 TYR 27 + HA LEU 26 OK 98 99 100 99 5.5-5.7 6096/3.6=92, 290/2.9=41...(11) HB2 PHE 67 + HA LEU 26 OK 79 87 100 92 5.2-5.9 10564/268=63...(6) HB3 ASP 65 + HA LEU 26 OK 68 87 80 98 4.4-6.8 10565/276=79...(9) HB3 ASP 30 - HA LEU 26 far 0 97 0 - 7.7-9.6 HA2 GLY 78 - HA LEU 132 far 0 48 0 - 8.1-9.4 HB2 PHE 67 - HA LYS 34 far 0 89 0 - 8.3-8.6 HB3 ASP 30 - HA LYS 34 far 0 98 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 492 from cnoeabs.peaks (7.31, 4.07, 57.19 ppm; 4.22 A): 1 out of 7 assignments used, quality = 1.00: * H ARG 35 + HA LYS 34 OK 100 100 100 100 3.2-3.4 3.6=100 H PHE 67 - HA LEU 26 far 0 81 0 - 4.8-5.5 H GLU 81 - HA LEU 132 far 0 53 0 - 6.0-6.1 H ASP 30 - HA LEU 26 far 0 99 0 - 6.1-6.3 H ARG 35 - HA LEU 26 far 0 99 0 - 8.9-9.9 H ASP 30 - HA LYS 34 far 0 100 0 - 9.2-10.2 QD TYR 115 - HA LEU 26 far 0 99 0 - 9.3-10.9 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 2.8-3.0 6164=100, 6157/1.8=81...(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 4 assignments used, quality = 1.00: * HA LYS 34 + HB2 LYS 34 OK 100 100 100 100 3.0-3.0 3.0=100 HD2 PRO 33 - HB2 LYS 34 far 0 78 0 - 4.9-5.2 HA THR 99 - HB3 PRO 98 far 0 42 0 - 6.1-6.4 HD3 PRO 33 - HB2 LYS 34 far 0 83 0 - 6.5-6.7 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): 2 out of 8 assignments used, quality = 1.00: * HB3 LYS 34 + HB2 LYS 34 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 98 + HB3 PRO 98 OK 48 48 100 100 2.3-2.3 2.3=100 HG2 PRO 98 - HB3 PRO 98 far 0 70 0 - 3.0-3.0 HA ARG 35 - HB2 LYS 34 far 0 68 0 - 4.1-4.2 HB2 GLU 37 - HB2 LYS 34 far 0 85 0 - 4.3-6.5 HB3 GLU 37 - HB2 LYS 34 far 0 78 0 - 5.5-6.7 HB2 PRO 33 - HB2 LYS 34 far 0 99 0 - 7.0-7.2 HG3 GLU 122 - HB3 ARG 124 far 0 29 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 497 from cnoeabs.peaks (1.50, 1.96, 31.79 ppm; 3.62 A): 1 out of 7 assignments used, quality = 1.00: * HG2 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.8-2.9 2.9=100 HG13 ILE 101 - HB3 PRO 98 far 0 77 0 - 4.6-5.1 HB2 LYS 123 - HB3 ARG 124 far 0 45 0 - 5.2-5.4 HB2 GLU 122 - HB3 ARG 124 far 0 53 0 - 7.5-8.6 HG2 LYS 93 - HB3 PRO 98 far 0 44 0 - 7.5-9.5 HB2 LEU 29 - HB2 LYS 34 far 0 71 0 - 8.1-9.9 HB3 LEU 29 - HB2 LYS 34 far 0 96 0 - 9.3-11.3 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 3 assignments used, quality = 1.00: * HG3 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.2-2.2 2.9=100 HB2 LEU 97 - HB3 PRO 98 far 0 54 0 - 5.4-6.1 HD3 LYS 93 - HB3 PRO 98 far 0 56 0 - 7.0-9.2 Violated in 0 structures by 0.00 A. Peak 499 from cnoeabs.peaks (1.79, 1.96, 31.79 ppm; 3.05 A): 3 out of 9 assignments used, quality = 1.00: HD3 LYS 34 + HB2 LYS 34 OK 100 100 100 100 3.0-3.2 539=86, 542/2.9=26...(39) 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 ! HD2 LYS 34 - HB2 LYS 34 far 0 100 0 - 3.9-4.0 HB3 ARG 35 - HB2 LYS 34 far 0 71 0 - 4.9-6.1 HD3 LYS 36 - HB2 LYS 34 far 0 60 0 - 5.7-6.9 HG LEU 39 - HB2 LYS 34 far 0 83 0 - 7.2-7.7 HB3 MET 59 - HB3 PRO 98 far 0 69 0 - 8.0-10.8 HB VAL 80 - HB3 ARG 124 far 0 34 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 500 from cnoeabs.peaks (1.79, 1.96, 31.79 ppm; 3.05 A): 3 out of 9 assignments used, quality = 1.00: * HD3 LYS 34 + HB2 LYS 34 OK 100 100 100 100 3.0-3.2 539=86, 542/2.9=26...(39) 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 HD2 LYS 34 - HB2 LYS 34 far 0 100 0 - 3.9-4.0 HB3 ARG 35 - HB2 LYS 34 far 0 71 0 - 4.9-6.1 HD3 LYS 36 - HB2 LYS 34 far 0 60 0 - 5.7-6.9 HG LEU 39 - HB2 LYS 34 far 0 83 0 - 7.2-7.7 HB3 MET 59 - HB3 PRO 98 far 0 69 0 - 8.0-10.8 HB VAL 80 - HB3 ARG 124 far 0 34 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 501 from cnoeabs.peaks (3.05, 1.96, 31.79 ppm; 6.80 A): 4 out of 7 assignments used, quality = 1.00: * HE2 LYS 34 + HB2 LYS 34 OK 100 100 100 100 3.5-5.1 4.6=100 HE3 LYS 34 + HB2 LYS 34 OK 100 100 100 100 3.3-5.0 4.6=100 HB2 HIS 10 + HB3 MET 11 OK 42 88 100 47 3.3-6.2 4.0/8098=46 HA2 GLY 78 + HB3 ARG 124 OK 26 32 100 80 5.0-5.7 9839/9495=76...(3) HB2 PHE 67 - HB2 LYS 34 far 5 95 5 - 7.0-7.5 HB3 ASP 30 - HB2 LYS 34 far 0 95 0 - 7.5-9.1 HA TYR 119 - HB3 ARG 124 far 0 29 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 502 from cnoeabs.peaks (3.06, 1.96, 31.79 ppm; 6.80 A): 4 out of 7 assignments used, quality = 1.00: * HE3 LYS 34 + HB2 LYS 34 OK 100 100 100 100 3.3-5.0 4.6=100 HE2 LYS 34 + HB2 LYS 34 OK 100 100 100 100 3.5-5.1 4.6=100 HB2 HIS 10 + HB3 MET 11 OK 41 86 100 47 3.3-6.2 4.0/8098=46 HA2 GLY 78 + HB3 ARG 124 OK 34 38 100 90 5.0-5.7 9839/9495=87...(3) HB2 PHE 67 - HB2 LYS 34 far 4 89 5 - 7.0-7.5 HB3 ASP 30 - HB2 LYS 34 far 0 98 0 - 7.5-9.1 HA TYR 119 - HB3 ARG 124 far 0 35 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 504 from cnoeabs.peaks (8.89, 2.03, 31.79 ppm; 4.09 A): 1 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 poor 18 90 20 - 4.4-4.5 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 2.3-2.3 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 - 5.7-5.7 HD2 PRO 33 - HB3 LYS 34 far 0 78 0 - 5.8-5.9 HD3 PRO 33 - HB3 LYS 34 far 0 83 0 - 7.2-7.3 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 - 7.0-7.2 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): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.7-2.9 2.9=100 HG2 LYS 34 - HB2 PRO 33 far 0 90 0 - 4.7-5.0 HB2 LEU 29 - HB3 LYS 34 far 0 71 0 - 9.6-11.4 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 2.8-2.9 2.9=100 HG3 LYS 34 - HB2 PRO 33 far 0 90 0 - 5.9-6.5 Violated in 0 structures by 0.00 A. Peak 510 from cnoeabs.peaks (1.79, 2.03, 31.79 ppm; 4.27 A): 2 out of 9 assignments used, quality = 1.00: HD3 LYS 34 + HB3 LYS 34 OK 100 100 100 100 1.9-2.0 3.4=100 * HD2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.9-3.2 3.4=100 HD3 LYS 36 - HB2 PRO 33 far 7 48 15 - 3.9-6.0 HD3 LYS 36 - HB3 LYS 34 far 0 60 0 - 5.2-6.5 HD2 LYS 34 - HB2 PRO 33 far 0 90 0 - 6.2-6.4 HB3 ARG 35 - HB3 LYS 34 far 0 71 0 - 6.3-7.2 HB3 ARG 35 - HB2 PRO 33 far 0 58 0 - 7.3-8.8 HD3 LYS 34 - HB2 PRO 33 far 0 90 0 - 7.3-7.7 HG LEU 39 - HB3 LYS 34 far 0 83 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 511 from cnoeabs.peaks (1.79, 2.03, 31.79 ppm; 4.27 A): 2 out of 9 assignments used, quality = 1.00: * HD3 LYS 34 + HB3 LYS 34 OK 100 100 100 100 1.9-2.0 3.4=100 HD2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.9-3.2 3.4=100 HD3 LYS 36 - HB2 PRO 33 far 7 48 15 - 3.9-6.0 HD3 LYS 36 - HB3 LYS 34 far 0 60 0 - 5.2-6.5 HD2 LYS 34 - HB2 PRO 33 far 0 90 0 - 6.2-6.4 HB3 ARG 35 - HB3 LYS 34 far 0 71 0 - 6.3-7.2 HB3 ARG 35 - HB2 PRO 33 far 0 58 0 - 7.3-8.8 HD3 LYS 34 - HB2 PRO 33 far 0 90 0 - 7.3-7.7 HG LEU 39 - HB3 LYS 34 far 0 83 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 512 from cnoeabs.peaks (3.05, 2.03, 31.79 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * HE2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 3.7-4.5 4.6=100 HE3 LYS 34 + HB3 LYS 34 OK 100 100 100 100 3.4-4.4 4.6=100 HE2 LYS 34 + HB2 PRO 33 OK 31 90 35 99 6.7-8.1 ~10523=82, ~10807=81...(13) HE3 LYS 34 - HB2 PRO 33 far 9 89 10 - 7.0-8.5 HB2 PHE 67 - HB3 LYS 34 far 0 95 0 - 8.0-8.8 HB3 ASP 30 - HB3 LYS 34 far 0 95 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 513 from cnoeabs.peaks (3.06, 2.03, 31.79 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * HE3 LYS 34 + HB3 LYS 34 OK 100 100 100 100 3.4-4.4 4.6=100 HE2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 3.7-4.5 4.6=100 HE2 LYS 34 + HB2 PRO 33 OK 31 89 35 99 6.7-8.1 ~10523=82, ~10807=81...(13) HE3 LYS 34 - HB2 PRO 33 far 9 90 10 - 7.0-8.5 HB2 PHE 67 - HB3 LYS 34 far 0 89 0 - 8.0-8.8 HB3 ASP 30 - HB3 LYS 34 far 0 98 0 - 9.2-10.8 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 2.0-2.4 6166=100, 6167/1.8=84...(30) Violated in 0 structures by 0.00 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 2.8-2.9 486=100, 3.0/6166=55...(28) HD2 PRO 33 + HG2 LYS 34 OK 73 78 100 93 3.2-3.6 ~10968=28, 527/1.8=26...(15) HD3 PRO 33 - HG2 LYS 34 far 0 83 0 - 4.6-4.8 Violated in 0 structures by 0.00 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 2.8-2.9 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): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.7-2.9 2.9=100 HB2 PRO 33 - HG2 LYS 34 far 0 99 0 - 4.7-5.0 HB2 GLU 37 - HG2 LYS 34 far 0 85 0 - 4.9-6.4 HA ARG 35 - HG2 LYS 34 far 0 68 0 - 6.2-6.3 HB3 GLU 37 - HG2 LYS 34 far 0 78 0 - 6.3-7.2 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 2.2-2.3 2.9=100 HD3 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.8-2.9 2.9=100 HD3 LYS 36 - HG2 LYS 34 far 0 60 0 - 5.4-6.4 HB3 ARG 35 - HG2 LYS 34 far 0 71 0 - 6.2-7.5 HG LEU 39 - HG2 LYS 34 far 0 83 0 - 9.4-9.8 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 2.2-2.3 2.9=100 * HD3 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.8-2.9 2.9=100 HD3 LYS 36 - HG2 LYS 34 far 0 60 0 - 5.4-6.4 HB3 ARG 35 - HG2 LYS 34 far 0 71 0 - 6.2-7.5 HG LEU 39 - HG2 LYS 34 far 0 83 0 - 9.4-9.8 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 2.9-3.7 3.7=100 HE3 LYS 34 + HG2 LYS 34 OK 100 100 100 100 3.0-4.1 3.7=100 HB3 ASP 30 - HG2 LYS 34 far 0 95 0 - 9.0-10.2 HB2 PHE 67 - HG2 LYS 34 far 0 95 0 - 9.6-9.9 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 3.0-4.1 3.7=100 HE2 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.9-3.7 3.7=100 HB3 ASP 30 - HG2 LYS 34 far 0 98 0 - 9.0-10.2 HB2 PHE 67 - HG2 LYS 34 far 0 89 0 - 9.6-9.9 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 2.6-2.9 6167=100, 6166/1.8=80...(27) Violated in 0 structures by 0.00 A. Peak 527 from cnoeabs.peaks (4.07, 1.63, 25.32 ppm; 3.83 A increased from 3.60 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 34 + HG3 LYS 34 OK 100 100 100 100 3.9-3.9 4.0=90, 486/1.8=87...(26) HD2 PRO 33 + HG3 LYS 34 OK 77 78 100 98 3.4-3.8 2.3/10968=55, 516/1.8=37...(16) HD3 PRO 33 - HG3 LYS 34 far 0 83 0 - 5.1-5.5 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 2.2-2.2 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 2.8-2.9 2.9=100 HB2 GLU 37 - HG3 LYS 34 far 0 85 0 - 5.8-7.6 HA ARG 35 - HG3 LYS 34 far 0 68 0 - 5.9-6.1 HB2 PRO 33 - HG3 LYS 34 far 0 99 0 - 5.9-6.5 HB3 GLU 37 - HG3 LYS 34 far 0 78 0 - 7.2-8.1 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 2 assignments used, quality = 1.00: * HG2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 29 - HG3 LYS 34 far 0 71 0 - 9.5-10.6 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: HD3 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.7-2.9 2.9=100 * HD2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.8-2.9 2.9=100 HB3 ARG 35 - HG3 LYS 34 far 0 71 0 - 5.8-7.6 HD3 LYS 36 - HG3 LYS 34 far 0 60 0 - 6.6-7.8 HG LEU 39 - HG3 LYS 34 far 0 83 0 - 9.3-9.7 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: * HD3 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.7-2.9 2.9=100 HD2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.8-2.9 2.9=100 HB3 ARG 35 - HG3 LYS 34 far 0 71 0 - 5.8-7.6 HD3 LYS 36 - HG3 LYS 34 far 0 60 0 - 6.6-7.8 HG LEU 39 - HG3 LYS 34 far 0 83 0 - 9.3-9.7 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 2.0-3.4 3.7=100 HE3 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.1-3.5 3.7=100 HB3 ASP 30 - HG3 LYS 34 far 0 95 0 - 8.1-9.2 HB2 PHE 67 - HG3 LYS 34 far 0 95 0 - 9.0-9.3 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 2.1-3.5 3.7=100 HE2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.0-3.4 3.7=100 HB3 ASP 30 - HG3 LYS 34 far 0 98 0 - 8.1-9.2 HB2 PHE 67 - HG3 LYS 34 far 0 89 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 537 from cnoeabs.peaks (8.89, 1.79, 28.37 ppm; 4.66 A increased from 3.93 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 34 + HD2 LYS 34 OK 100 100 100 100 4.2-4.6 6167/2.9=93, 6166/2.9=90...(35) H LYS 34 + HD3 LYS 34 OK 100 100 100 100 4.6-4.8 6167/2.9=93, 6166/2.9=90...(35) Violated in 0 structures by 0.00 A. Peak 538 from cnoeabs.peaks (4.07, 1.79, 28.37 ppm; 4.11 A increased from 3.46 A): 2 out of 6 assignments used, quality = 1.00: * HA LYS 34 + HD2 LYS 34 OK 100 100 100 100 3.5-4.3 486/2.9=76, 4.7=66...(30) HA LYS 34 + HD3 LYS 34 OK 100 100 100 100 3.6-4.0 3.0/539=76, 486/2.9=76...(23) HD2 PRO 33 - HD2 LYS 34 far 0 78 0 - 5.0-5.5 HD2 PRO 33 - HD3 LYS 34 far 0 78 0 - 5.9-6.1 HD3 PRO 33 - HD2 LYS 34 far 0 83 0 - 6.3-6.7 HD3 PRO 33 - HD3 LYS 34 far 0 83 0 - 7.4-7.6 Violated in 0 structures by 0.00 A. Peak 539 from cnoeabs.peaks (1.96, 1.79, 28.37 ppm; 3.20 A): 1 out of 2 assignments used, quality = 1.00: HB2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 3.0-3.2 3.4=84, 2.9/542=28...(38) ! HB2 LYS 34 - HD2 LYS 34 far 0 100 0 - 3.9-4.0 Violated in 0 structures by 0.00 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 1.9-2.0 3.4=100 * HB3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.9-3.2 3.4=100 HB2 GLU 37 - HD3 LYS 34 far 0 85 0 - 4.8-6.9 HB2 GLU 37 - HD2 LYS 34 far 0 85 0 - 5.0-7.0 HB3 GLU 37 - HD3 LYS 34 far 0 78 0 - 5.7-6.9 HB3 GLU 37 - HD2 LYS 34 far 0 78 0 - 5.9-7.9 HB2 PRO 33 - HD2 LYS 34 far 0 99 0 - 6.2-6.4 HA ARG 35 - HD3 LYS 34 far 0 68 0 - 6.9-7.1 HB2 PRO 33 - HD3 LYS 34 far 0 99 0 - 7.3-7.7 HA ARG 35 - HD2 LYS 34 far 0 68 0 - 7.7-7.9 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 2 assignments used, quality = 1.00: * HG2 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.2-2.3 2.9=100 HG2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 542 from cnoeabs.peaks (1.63, 1.79, 28.37 ppm; 2.90 A increased from 2.73 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.8-2.9 2.9=99, ~550=21, ~539=21...(14) HG3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.7-2.9 2.9=99, 2.9/539=42...(15) 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 5 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 2.4-3.0 2.9=100 HE3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.3-2.9 2.9=100 HE3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 PHE 67 - HD3 LYS 34 far 0 95 0 - 9.7-10.5 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 5 assignments used, quality = 1.00: HE3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.3-2.9 2.9=100 * HE3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.4-3.0 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 2.4-3.0 2.9=100 HB2 PHE 67 - HD3 LYS 34 far 0 89 0 - 9.7-10.5 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 2 assignments used, quality = 1.00: H ARG 35 + HD3 LYS 34 OK 100 100 100 100 5.9-6.1 6176/539=99, 6178/2.9=97...(7) * H ARG 35 + HD2 LYS 34 OK 100 100 100 100 6.0-6.3 6176/3.4=98, 6178/2.9=97...(8) Violated in 0 structures by 0.00 A. Peak 548 from cnoeabs.peaks (8.89, 1.79, 28.37 ppm; 4.66 A increased from 3.93 A): 2 out of 2 assignments used, quality = 1.00: H LYS 34 + HD2 LYS 34 OK 100 100 100 100 4.2-4.6 6167/2.9=93, 6166/2.9=90...(35) * H LYS 34 + HD3 LYS 34 OK 100 100 100 100 4.6-4.8 6167/2.9=93, 6166/2.9=90...(35) Violated in 0 structures by 0.00 A. Peak 549 from cnoeabs.peaks (4.07, 1.79, 28.37 ppm; 4.11 A increased from 3.46 A): 2 out of 6 assignments used, quality = 1.00: HA LYS 34 + HD2 LYS 34 OK 100 100 100 100 3.5-4.3 486/2.9=76, 4.7=66...(30) * HA LYS 34 + HD3 LYS 34 OK 100 100 100 100 3.6-4.0 3.0/539=76, 486/2.9=76...(23) HD2 PRO 33 - HD2 LYS 34 far 0 78 0 - 5.0-5.5 HD2 PRO 33 - HD3 LYS 34 far 0 78 0 - 5.9-6.1 HD3 PRO 33 - HD2 LYS 34 far 0 83 0 - 6.3-6.7 HD3 PRO 33 - HD3 LYS 34 far 0 83 0 - 7.4-7.6 Violated in 0 structures by 0.00 A. Peak 550 from cnoeabs.peaks (1.96, 1.79, 28.37 ppm; 3.20 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 3.0-3.2 3.4=84, 2.9/542=28...(38) HB2 LYS 34 - HD2 LYS 34 far 0 100 0 - 3.9-4.0 Violated in 0 structures by 0.00 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 1.9-2.0 3.4=100 HB3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.9-3.2 3.4=100 HB2 GLU 37 - HD3 LYS 34 far 0 85 0 - 4.8-6.9 HB2 GLU 37 - HD2 LYS 34 far 0 85 0 - 5.0-7.0 HB3 GLU 37 - HD3 LYS 34 far 0 78 0 - 5.7-6.9 HB3 GLU 37 - HD2 LYS 34 far 0 78 0 - 5.9-7.9 HB2 PRO 33 - HD2 LYS 34 far 0 99 0 - 6.2-6.4 HA ARG 35 - HD3 LYS 34 far 0 68 0 - 6.9-7.1 HB2 PRO 33 - HD3 LYS 34 far 0 99 0 - 7.3-7.7 HA ARG 35 - HD2 LYS 34 far 0 68 0 - 7.7-7.9 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 2 assignments used, quality = 1.00: HG2 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.2-2.3 2.9=100 * HG2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 553 from cnoeabs.peaks (1.63, 1.79, 28.37 ppm; 2.90 A increased from 2.73 A): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.8-2.9 2.9=99, ~550=21, ~539=21...(14) * HG3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.7-2.9 2.9=99, 2.9/539=42...(15) 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 5 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 2.4-3.0 2.9=100 HE3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.3-2.9 2.9=100 HE3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 PHE 67 - HD3 LYS 34 far 0 95 0 - 9.7-10.5 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 5 assignments used, quality = 1.00: * HE3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.3-2.9 2.9=100 HE3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.4-3.0 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 2.4-3.0 2.9=100 HB2 PHE 67 - HD3 LYS 34 far 0 89 0 - 9.7-10.5 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 2 assignments used, quality = 1.00: * H ARG 35 + HD3 LYS 34 OK 100 100 100 100 5.9-6.1 6176/539=99, 6178/2.9=97...(7) H ARG 35 + HD2 LYS 34 OK 100 100 100 100 6.0-6.3 6176/3.4=98, 6178/2.9=97...(8) Violated in 0 structures by 0.00 A. Peak 560 from cnoeabs.peaks (4.07, 3.05, 41.80 ppm; 5.74 A): 4 out of 10 assignments used, quality = 1.00: * HA LYS 34 + HE2 LYS 34 OK 100 100 100 100 5.5-5.9 486/3.7=95, 6.2=80...(20) HA LYS 34 + HE3 LYS 34 OK 99 99 100 100 5.4-6.0 486/3.7=95, 6.2=80...(20) HD2 PRO 33 + HE2 LYS 34 OK 75 78 100 96 4.0-5.8 ~10523=51, ~10807=50...(9) HD2 PRO 33 + HE3 LYS 34 OK 41 76 55 97 4.3-6.5 ~10523=51, ~10807=50...(13) HD3 PRO 33 - HE2 LYS 34 poor 17 83 20 - 5.7-7.2 HD3 PRO 33 - HE3 LYS 34 far 8 81 10 - 6.0-8.0 HD2 PRO 33 - HB3 ASP 30 far 0 52 0 - 7.6-8.6 HA LEU 26 - HB3 ASP 30 far 0 75 0 - 7.7-9.6 HD3 PRO 33 - HB3 ASP 30 far 0 55 0 - 8.4-9.2 HA LYS 34 - HB3 ASP 30 far 0 75 0 - 9.3-10.8 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 5 assignments used, quality = 0.99: HB2 LYS 34 + HE3 LYS 34 OK 94 99 95 100 3.3-5.0 4.6=100 * HB2 LYS 34 + HE2 LYS 34 OK 90 100 90 100 3.5-5.1 4.6=100 HB2 GLU 142 - HE3 LYS 86 far 2 47 5 - 4.9-7.9 HB2 GLU 142 - HE2 LYS 86 far 0 45 0 - 5.2-7.6 HB2 LYS 34 - HB3 ASP 30 far 0 75 0 - 7.5-9.1 Violated in 0 structures by 0.00 A. Peak 562 from cnoeabs.peaks (2.03, 3.05, 41.80 ppm; 6.34 A): 2 out of 12 assignments used, quality = 1.00: * HB3 LYS 34 + HE2 LYS 34 OK 100 100 100 100 3.7-4.5 4.6=100 HB3 LYS 34 + HE3 LYS 34 OK 99 99 100 100 3.4-4.4 4.6=100 HA ARG 35 - HB3 ASP 30 poor 11 44 25 - 5.7-7.5 HB2 PRO 33 - HE2 LYS 34 far 0 99 0 - 6.7-8.1 HB2 GLU 37 - HE2 LYS 34 far 0 85 0 - 6.9-9.1 HB2 PRO 33 - HE3 LYS 34 far 0 97 0 - 7.0-8.5 HB2 GLU 37 - HE3 LYS 34 far 0 83 0 - 7.1-9.0 HA ARG 35 - HE3 LYS 34 far 0 66 0 - 7.3-9.1 HA ARG 35 - HE2 LYS 34 far 0 68 0 - 7.5-9.1 HB3 GLU 37 - HE3 LYS 34 far 0 76 0 - 7.8-9.1 HB3 GLU 37 - HE2 LYS 34 far 0 78 0 - 8.0-9.5 HB3 LYS 34 - HB3 ASP 30 far 0 75 0 - 9.2-10.8 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 11 assignments used, quality = 1.00: * HG2 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.9-3.7 3.7=99, ~550=24, ~539=24...(14) HG2 LYS 34 + HE3 LYS 34 OK 60 99 60 100 3.0-4.1 3.7=99, ~550=24, ~539=24...(14) HB3 LEU 29 + HB3 ASP 30 OK 28 68 75 55 3.7-5.2 6132/3.8=42, ~10922=8...(5) HB2 LEU 29 - HB3 ASP 30 poor 18 46 85 46 3.4-5.4 6131/3.8=31, ~10922=8...(5) QB ALA 135 - HE2 LYS 86 far 0 40 0 - 5.0-5.6 QB ALA 135 - HE3 LYS 86 far 0 42 0 - 6.4-7.0 HG3 LYS 85 - HE2 LYS 86 far 0 45 0 - 6.5-8.8 HG3 LYS 85 - HE3 LYS 86 far 0 47 0 - 6.7-9.3 QB ALA 134 - HE2 LYS 86 far 0 47 0 - 8.4-8.8 HG2 LYS 34 - HB3 ASP 30 far 0 75 0 - 9.0-10.2 QB ALA 134 - HE3 LYS 86 far 0 49 0 - 9.6-10.2 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 11 assignments used, quality = 1.00: * HG3 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.0-3.4 3.7=100 HG3 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.1-3.5 3.7=100 HG2 ARG 140 - HE2 LYS 86 far 0 37 0 - 7.7-9.0 HG3 LYS 34 - HB3 ASP 30 far 0 75 0 - 8.1-9.2 HB2 LEU 87 - HE2 LYS 86 far 0 57 0 - 8.3-9.5 HB2 LEU 87 - HE3 LYS 86 far 0 59 0 - 8.5-9.3 HG2 ARG 140 - HE3 LYS 86 far 0 38 0 - 8.7-10.3 HB3 LEU 26 - HB3 ASP 30 far 0 72 0 - 9.0-11.3 HG13 ILE 136 - HE2 LYS 86 far 0 39 0 - 9.0-9.8 HG2 ARG 141 - HE2 LYS 86 far 0 44 0 - 9.6-11.9 HG2 ARG 141 - HE3 LYS 86 far 0 45 0 - 9.7-12.6 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 16 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 2.4-3.0 2.9=100 HD3 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.3-2.9 2.9=100 HD2 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.4-3.0 2.9=100 HD3 LYS 86 + HE3 LYS 86 OK 64 64 100 100 2.5-2.9 3.0=100 HD3 LYS 86 + HE2 LYS 86 OK 62 62 100 100 2.3-2.9 3.0=100 HB3 ARG 35 - HB3 ASP 30 far 0 46 0 - 3.8-7.2 HB3 ARG 35 - HE3 LYS 34 far 0 69 0 - 7.8-10.8 HG LEU 39 - HB3 ASP 30 far 0 55 0 - 7.9-9.6 HB3 ARG 35 - HE2 LYS 34 far 0 71 0 - 8.1-10.3 HD3 LYS 36 - HE2 LYS 34 far 0 60 0 - 8.3-9.4 HD3 LYS 36 - HE3 LYS 34 far 0 58 0 - 8.5-9.6 HB3 LEU 72 - HB3 ASP 30 far 0 62 0 - 9.2-10.5 HG LEU 72 - HB3 ASP 30 far 0 72 0 - 9.3-10.6 HD3 LYS 36 - HB3 ASP 30 far 0 38 0 - 9.6-12.7 HB VAL 80 - HE2 LYS 86 far 0 39 0 - 9.9-11.4 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 16 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 2.4-3.0 2.9=100 HD3 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.3-2.9 2.9=100 HD2 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.4-3.0 2.9=100 HD3 LYS 86 + HE3 LYS 86 OK 64 64 100 100 2.5-2.9 3.0=100 HD3 LYS 86 + HE2 LYS 86 OK 62 62 100 100 2.3-2.9 3.0=100 HB3 ARG 35 - HB3 ASP 30 far 0 46 0 - 3.8-7.2 HB3 ARG 35 - HE3 LYS 34 far 0 69 0 - 7.8-10.8 HG LEU 39 - HB3 ASP 30 far 0 55 0 - 7.9-9.6 HB3 ARG 35 - HE2 LYS 34 far 0 71 0 - 8.1-10.3 HD3 LYS 36 - HE2 LYS 34 far 0 60 0 - 8.3-9.4 HD3 LYS 36 - HE3 LYS 34 far 0 58 0 - 8.5-9.6 HB3 LEU 72 - HB3 ASP 30 far 0 62 0 - 9.2-10.5 HG LEU 72 - HB3 ASP 30 far 0 72 0 - 9.3-10.6 HD3 LYS 36 - HB3 ASP 30 far 0 38 0 - 9.6-12.7 HB VAL 80 - HE2 LYS 86 far 0 39 0 - 9.9-11.4 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; 5.64 A increased from 5.01 A): 4 out of 10 assignments used, quality = 1.00: HA LYS 34 + HE2 LYS 34 OK 99 99 100 100 5.5-5.9 486/3.7=94, 6.2=75...(20) * HA LYS 34 + HE3 LYS 34 OK 85 100 85 100 5.4-6.0 486/3.7=94, 6.2=75...(20) HD2 PRO 33 + HE2 LYS 34 OK 73 76 100 95 4.0-5.8 ~10523=49, ~10807=48...(9) HD2 PRO 33 + HE3 LYS 34 OK 41 78 55 96 4.3-6.5 ~10523=49, ~10807=48...(13) HD3 PRO 33 - HE2 LYS 34 far 8 81 10 - 5.7-7.2 HD3 PRO 33 - HE3 LYS 34 far 0 83 0 - 6.0-8.0 HD2 PRO 33 - HB3 ASP 30 far 0 61 0 - 7.6-8.6 HA LEU 26 - HB3 ASP 30 far 0 85 0 - 7.7-9.6 HD3 PRO 33 - HB3 ASP 30 far 0 65 0 - 8.4-9.2 HA LYS 34 - HB3 ASP 30 far 0 86 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 572 from cnoeabs.peaks (1.96, 3.06, 41.80 ppm; 4.72 A increased from 3.97 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LYS 34 + HE3 LYS 34 OK 100 100 100 100 3.3-5.0 4.6=100 HB2 LYS 34 + HE2 LYS 34 OK 89 99 90 100 3.5-5.1 4.6=100 HB2 GLU 142 - HE3 LYS 86 far 3 52 5 - 4.9-7.9 HB2 GLU 142 - HE2 LYS 86 far 0 51 0 - 5.2-7.6 HB2 LYS 34 - HB3 ASP 30 far 0 86 0 - 7.5-9.1 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 12 assignments used, quality = 1.00: * HB3 LYS 34 + HE3 LYS 34 OK 100 100 100 100 3.4-4.4 4.6=100 HB3 LYS 34 + HE2 LYS 34 OK 99 99 100 100 3.7-4.5 4.6=100 HA ARG 35 - HB3 ASP 30 far 0 52 0 - 5.7-7.5 HB2 PRO 33 - HE2 LYS 34 far 0 97 0 - 6.7-8.1 HB2 GLU 37 - HE2 LYS 34 far 0 83 0 - 6.9-9.1 HB2 PRO 33 - HE3 LYS 34 far 0 99 0 - 7.0-8.5 HB2 GLU 37 - HE3 LYS 34 far 0 85 0 - 7.1-9.0 HA ARG 35 - HE3 LYS 34 far 0 68 0 - 7.3-9.1 HA ARG 35 - HE2 LYS 34 far 0 66 0 - 7.5-9.1 HB3 GLU 37 - HE3 LYS 34 far 0 78 0 - 7.8-9.1 HB3 GLU 37 - HE2 LYS 34 far 0 76 0 - 8.0-9.5 HB3 LYS 34 - HB3 ASP 30 far 0 86 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 574 from cnoeabs.peaks (1.50, 3.06, 41.80 ppm; 3.60 A increased from 3.39 A): 3 out of 11 assignments used, quality = 1.00: HG2 LYS 34 + HE2 LYS 34 OK 99 99 100 99 2.9-3.7 3.7=92, ~550=23, ~539=23...(13) * HG2 LYS 34 + HE3 LYS 34 OK 54 100 55 99 3.0-4.1 3.7=92, ~550=23, ~539=23...(13) HB3 LEU 29 + HB3 ASP 30 OK 27 78 65 53 3.7-5.2 6132/3.8=40, ~10922=7...(5) HB2 LEU 29 - HB3 ASP 30 poor 17 54 70 44 3.4-5.4 6131/3.8=30, ~10922=7...(5) QB ALA 135 - HE2 LYS 86 far 0 46 0 - 5.0-5.6 QB ALA 135 - HE3 LYS 86 far 0 47 0 - 6.4-7.0 HG3 LYS 85 - HE2 LYS 86 far 0 51 0 - 6.5-8.8 HG3 LYS 85 - HE3 LYS 86 far 0 52 0 - 6.7-9.3 QB ALA 134 - HE2 LYS 86 far 0 53 0 - 8.4-8.8 HG2 LYS 34 - HB3 ASP 30 far 0 86 0 - 9.0-10.2 QB ALA 134 - HE3 LYS 86 far 0 54 0 - 9.6-10.2 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 11 assignments used, quality = 1.00: * HG3 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.1-3.5 3.7=100 HG3 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.0-3.4 3.7=100 HG2 ARG 140 - HE2 LYS 86 far 0 42 0 - 7.7-9.0 HG3 LYS 34 - HB3 ASP 30 far 0 86 0 - 8.1-9.2 HB2 LEU 87 - HE2 LYS 86 far 0 64 0 - 8.3-9.5 HB2 LEU 87 - HE3 LYS 86 far 0 65 0 - 8.5-9.3 HG2 ARG 140 - HE3 LYS 86 far 0 43 0 - 8.7-10.3 HB3 LEU 26 - HB3 ASP 30 far 0 83 0 - 9.0-11.3 HG13 ILE 136 - HE2 LYS 86 far 0 44 0 - 9.0-9.8 HG2 ARG 141 - HE2 LYS 86 far 0 49 0 - 9.6-11.9 HG2 ARG 141 - HE3 LYS 86 far 0 50 0 - 9.7-12.6 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 16 assignments used, quality = 1.00: HD3 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.3-2.9 2.9=100 * HD2 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.4-3.0 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 2.4-3.0 2.9=100 HD3 LYS 86 + HE3 LYS 86 OK 70 70 100 100 2.5-2.9 3.0=98, 2739/4.9=20...(22) HD3 LYS 86 + HE2 LYS 86 OK 69 69 100 100 2.3-2.9 3.0=98, 2739/4.9=20...(29) HB3 ARG 35 - HB3 ASP 30 far 0 54 0 - 3.8-7.2 HB3 ARG 35 - HE3 LYS 34 far 0 71 0 - 7.8-10.8 HG LEU 39 - HB3 ASP 30 far 0 65 0 - 7.9-9.6 HB3 ARG 35 - HE2 LYS 34 far 0 69 0 - 8.1-10.3 HD3 LYS 36 - HE2 LYS 34 far 0 58 0 - 8.3-9.4 HD3 LYS 36 - HE3 LYS 34 far 0 60 0 - 8.5-9.6 HB3 LEU 72 - HB3 ASP 30 far 0 72 0 - 9.2-10.5 HG LEU 72 - HB3 ASP 30 far 0 82 0 - 9.3-10.6 HD3 LYS 36 - HB3 ASP 30 far 0 45 0 - 9.6-12.7 HB VAL 80 - HE2 LYS 86 far 0 44 0 - 9.9-11.4 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 16 assignments used, quality = 1.00: * HD3 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.3-2.9 2.9=100 HD2 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.4-3.0 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 2.4-3.0 2.9=100 HD3 LYS 86 + HE3 LYS 86 OK 70 70 100 100 2.5-2.9 3.0=98, 2739/4.9=20...(22) HD3 LYS 86 + HE2 LYS 86 OK 69 69 100 100 2.3-2.9 3.0=98, 2739/4.9=20...(29) HB3 ARG 35 - HB3 ASP 30 far 0 54 0 - 3.8-7.2 HB3 ARG 35 - HE3 LYS 34 far 0 71 0 - 7.8-10.8 HG LEU 39 - HB3 ASP 30 far 0 65 0 - 7.9-9.6 HB3 ARG 35 - HE2 LYS 34 far 0 69 0 - 8.1-10.3 HD3 LYS 36 - HE2 LYS 34 far 0 58 0 - 8.3-9.4 HD3 LYS 36 - HE3 LYS 34 far 0 60 0 - 8.5-9.6 HB3 LEU 72 - HB3 ASP 30 far 0 72 0 - 9.2-10.5 HG LEU 72 - HB3 ASP 30 far 0 82 0 - 9.3-10.6 HD3 LYS 36 - HB3 ASP 30 far 0 45 0 - 9.6-12.7 HB VAL 80 - HE2 LYS 86 far 0 44 0 - 9.9-11.4 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 ASP 30 - HA ARG 35 far 0 100 0 - 5.7-6.9 H PHE 67 - HA ARG 35 far 0 83 0 - 6.2-6.4 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): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 35 + HA ARG 35 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 LYS 36 - HA ARG 35 far 0 99 0 - 5.2-7.4 HB3 LEU 39 - HA ARG 35 far 0 63 0 - 6.2-6.7 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 2.2-3.0 3.0=100 HG LEU 39 + HA ARG 35 OK 99 100 100 99 3.5-3.9 6266/6252=49...(22) HD3 LYS 34 - HA ARG 35 far 0 71 0 - 6.9-7.1 HD2 LYS 34 - HA ARG 35 far 0 71 0 - 7.7-7.9 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 2.1-3.4 3.9=100 QD2 LEU 26 - HA ARG 35 far 0 100 0 - 6.8-7.9 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 2.9-4.1 3.9=100 QD1 LEU 29 + HA ARG 35 OK 92 100 100 92 4.6-5.5 11472/8100=36...(12) HB2 LEU 39 + HA ARG 35 OK 74 83 90 100 4.8-5.6 3.3/6252=74, 3.2/8100=63...(18) QD1 LEU 116 - HA ARG 35 far 0 60 0 - 8.3-9.0 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 3.5-3.6 3.6=100 H GLU 37 + HA ARG 35 OK 63 65 100 96 4.2-4.4 3.6/6234=57, 6215=52...(11) QD TYR 27 - HA ARG 35 far 0 95 0 - 5.9-7.6 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 2.5-4.5 2.6/9777=89...(12) HB3 ASP 40 - HA ARG 35 far 0 71 0 - 7.8-8.4 HB3 TYR 70 - HA ARG 35 far 0 100 0 - 8.7-10.0 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 2.6-4.7 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 2.1-2.6 3.6=100 H ASP 30 + HB2 ARG 35 OK 24 100 50 47 3.9-5.2 6135/2.9=20...(7) H PHE 67 - HB2 ARG 35 far 0 83 0 - 7.4-8.2 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 2.5-3.0 3.0=100 HB3 LYS 34 - HB2 ARG 35 far 0 68 0 - 6.1-7.0 HB2 PRO 33 - HB2 ARG 35 far 0 87 0 - 6.8-7.5 HB2 LEU 26 - HB2 ARG 35 far 0 92 0 - 7.9-9.2 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): 1 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 far 0 100 0 - 5.2-5.9 HD3 LYS 34 - HB2 ARG 35 far 0 71 0 - 7.8-8.6 HD2 LYS 34 - HB2 ARG 35 far 0 71 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 597 from cnoeabs.peaks (1.07, 1.40, 30.17 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 35 + HB2 ARG 35 OK 100 100 100 100 2.4-3.0 2.9=100 QD2 LEU 26 - HB2 ARG 35 far 0 100 0 - 7.1-8.3 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 2.4-3.0 2.9=100 QD1 LEU 29 + HB2 ARG 35 OK 98 100 100 98 4.9-5.9 11472/10977=49...(14) HB2 LEU 39 + HB2 ARG 35 OK 83 83 100 100 5.9-7.0 3.2/10977=80, ~8111=75...(32) QD1 LEU 116 - HB2 ARG 35 far 0 60 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 601 from cnoeabs.peaks (7.19, 1.40, 30.17 ppm; 5.32 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 36 + HB2 ARG 35 OK 100 100 100 100 2.4-3.6 4.3=100 H GLU 37 + HB2 ARG 35 OK 62 65 100 95 4.7-5.5 6215/3.0=43...(9) QD TYR 27 - HB2 ARG 35 poor 19 95 20 - 5.0-7.0 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 2.5-3.5 3.6=100 H ASP 30 + HB3 ARG 35 OK 21 100 50 42 3.7-5.5 6135/2.9=20, 593/1.8=15...(6) H PHE 67 - HB3 ARG 35 far 0 83 0 - 5.7-8.1 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 2.2-3.0 3.0=100 HB3 LYS 34 - HB3 ARG 35 far 0 68 0 - 6.3-7.2 HB2 LEU 26 - HB3 ARG 35 far 0 92 0 - 6.9-9.1 HB2 PRO 33 - HB3 ARG 35 far 0 87 0 - 7.3-8.8 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 4 assignments used, quality = 1.00: * HB2 ARG 35 + HB3 ARG 35 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 36 - HB3 ARG 35 far 0 99 0 - 5.0-7.6 HB3 LEU 39 - HB3 ARG 35 far 0 63 0 - 6.5-8.3 HG2 LYS 24 - HB3 ARG 35 far 0 99 0 - 8.0-11.3 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 2.4-3.0 2.9=100 QD2 LEU 26 + HB3 ARG 35 OK 28 100 45 62 6.3-7.7 10574/857=36...(7) 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 95 100 100 95 3.7-5.4 586/3.0=33, 598/1.8=30...(12) HB2 LEU 39 + HB3 ARG 35 OK 83 83 100 100 5.2-7.1 ~8111=75, ~10977=73...(32) QD1 LEU 116 - HB3 ARG 35 far 0 60 0 - 8.6-11.0 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 2.2-4.1 4.3=100 H GLU 37 + HB3 ARG 35 OK 64 65 100 98 4.5-5.9 3.9/6197=87, 6215/3.0=47...(7) QD TYR 27 + HB3 ARG 35 OK 27 95 65 43 4.8-7.3 3.7/10807=21...(6) 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 7 assignments used, quality = 1.00: * HA ARG 35 + HG2 ARG 35 OK 100 100 100 100 2.1-3.4 3.9=100 HB2 LEU 26 + QD2 LEU 26 OK 89 89 100 100 2.8-3.2 3.1=100 HB2 LEU 26 - HG2 ARG 35 far 0 92 0 - 5.8-7.7 HB3 GLN 62 - QD2 LEU 26 far 0 94 0 - 6.8-8.1 HA ARG 35 - QD2 LEU 26 far 0 99 0 - 6.8-7.9 HB3 LYS 34 - HG2 ARG 35 far 0 68 0 - 6.9-8.1 HB2 PRO 33 - HG2 ARG 35 far 0 87 0 - 8.1-9.8 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 2.4-3.0 2.9=100 HG2 LYS 36 - HG2 ARG 35 far 0 99 0 - 4.1-8.0 HB3 LEU 39 - HG2 ARG 35 far 0 63 0 - 5.4-6.6 HB3 LEU 39 - QD2 LEU 26 far 0 60 0 - 5.4-5.9 HB2 LEU 69 - QD2 LEU 26 far 0 78 0 - 5.8-6.5 HG2 LYS 24 - QD2 LEU 26 far 0 97 0 - 7.0-8.9 HG LEU 116 - QD2 LEU 26 far 0 99 0 - 7.1-7.9 HB2 ARG 35 - QD2 LEU 26 far 0 99 0 - 7.1-8.3 HG2 LYS 24 - HG2 ARG 35 far 0 99 0 - 7.3-12.2 HB2 LEU 69 - HG2 ARG 35 far 0 81 0 - 9.3-12.0 HG2 LYS 36 - QD2 LEU 26 far 0 97 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 614 from cnoeabs.peaks (1.77, 1.07, 26.58 ppm; 3.55 A): 2 out of 11 assignments used, quality = 1.00: * HB3 ARG 35 + HG2 ARG 35 OK 100 100 100 100 2.4-3.0 2.9=100 HG LEU 39 + HG2 ARG 35 OK 78 100 85 92 2.9-4.3 2.1/8111=53...(21) HG LEU 39 - QD2 LEU 26 far 0 98 0 - 5.0-5.7 HB3 ARG 35 - QD2 LEU 26 far 0 99 0 - 6.3-7.7 HG2 PRO 57 - QD2 LEU 26 far 0 87 0 - 6.5-7.5 HB3 MET 59 - QD2 LEU 26 far 0 95 0 - 7.9-9.5 HG LEU 95 - QD2 LEU 26 far 0 96 0 - 8.0-8.7 HD3 LYS 34 - HG2 ARG 35 far 0 71 0 - 8.7-9.9 HB3 ARG 55 - QD2 LEU 26 far 0 97 0 - 8.8-10.4 HD2 LYS 34 - HG2 ARG 35 far 0 71 0 - 9.4-10.5 HB2 PRO 12 - QD2 LEU 26 far 0 97 0 - 9.9-15.6 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): 2 out of 8 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 94 99 100 95 1.9-2.3 8075/2.1=45...(21) QD1 LEU 29 - HG2 ARG 35 poor 19 100 35 54 2.9-5.1 379/10882=10...(12) HB2 LEU 39 - HG2 ARG 35 far 0 83 0 - 4.2-5.7 HG3 ARG 35 - QD2 LEU 26 far 0 99 0 - 5.0-6.8 QD1 LEU 116 - QD2 LEU 26 far 0 57 0 - 5.5-6.4 HB2 LEU 39 - QD2 LEU 26 far 0 80 0 - 6.0-6.6 QD1 LEU 116 - HG2 ARG 35 far 0 60 0 - 8.1-10.2 Violated in 0 structures by 0.00 A. Peak 621 from cnoeabs.peaks (2.06, 0.96, 26.58 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 35 + HG3 ARG 35 OK 100 100 100 100 2.9-4.1 3.9=100 HB2 LEU 26 + HG3 ARG 35 OK 28 92 100 31 5.5-7.1 10874/855=14, ~606=11...(4) HB3 LYS 34 - HG3 ARG 35 far 0 68 0 - 7.9-8.6 HB2 PRO 33 - HG3 ARG 35 far 0 87 0 - 8.1-9.9 Violated in 0 structures by 0.00 A. Peak 622 from cnoeabs.peaks (1.40, 0.96, 26.58 ppm; 6.00 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 35 + HG3 ARG 35 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 LEU 39 - HG3 ARG 35 poor 16 63 25 - 5.4-7.5 HG2 LYS 36 - HG3 ARG 35 far 10 99 10 - 4.8-8.3 HG2 LYS 24 - HG3 ARG 35 far 0 99 0 - 6.6-10.5 HB2 LEU 69 - HG3 ARG 35 far 0 81 0 - 9.7-12.0 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 3 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 3.3-5.3 ~8111=95, ~10977=69...(22) HD3 LYS 34 - HG3 ARG 35 far 0 71 0 - 9.7-10.3 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 0 100 0 - 5.0-6.8 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 92 95 100 97 2.7-4.4 2.2/11205=56...(27) 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 2.4-2.6 3.0=100 HB2 LYS 24 - HA LYS 36 far 0 65 0 - 9.5-11.1 HB3 GLU 28 - HA LYS 36 far 0 90 0 - 9.5-10.6 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 3 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 - 6.6-7.2 HG2 PRO 33 - HA LYS 36 far 0 98 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 651 from cnoeabs.peaks (1.41, 3.87, 59.28 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 36 + HA LYS 36 OK 100 100 100 100 3.5-4.2 3.8=100 HB2 ARG 35 - HA LYS 36 far 10 99 10 - 4.2-5.5 HG2 LYS 24 - HA LYS 36 far 0 100 0 - 8.2-10.9 Violated in 2 structures by 0.01 A. Peak 652 from cnoeabs.peaks (1.59, 3.87, 59.28 ppm; 4.31 A increased from 3.83 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 36 + HA LYS 36 OK 100 100 100 100 3.6-4.2 3.8=100 HB2 LEU 66 - HA LYS 36 far 0 76 0 - 8.7-9.1 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 1 assignment used, quality = 1.00: * HD2 LYS 36 + HA LYS 36 OK 100 100 100 100 3.8-4.1 707/3.0=78, 710/3.8=65...(21) Violated in 1 structures by 0.01 A. Peak 654 from cnoeabs.peaks (1.82, 3.87, 59.28 ppm; 4.87 A increased from 4.10 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 36 + HA LYS 36 OK 100 100 100 100 4.3-5.1 1.8/653=95, 6208/2.8=89...(22) HB3 LYS 24 - HA LYS 36 far 0 73 0 - 8.4-11.7 HD3 LYS 34 - HA LYS 36 far 0 60 0 - 9.7-10.2 HD2 LYS 34 - HA LYS 36 far 0 60 0 - 9.8-10.8 Violated in 3 structures by 0.01 A. Peak 655 from cnoeabs.peaks (3.02, 3.87, 59.28 ppm; 6.80 A): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 36 + HA LYS 36 OK 100 100 100 100 4.5-6.4 6.4=100 HE3 LYS 36 + HA LYS 36 OK 100 100 100 100 5.0-6.3 6.4=100 HD3 ARG 35 + HA LYS 36 OK 75 100 75 100 2.6-7.6 ~6199=74, 3.8/11623=69...(10) HB2 PHE 67 + HA LYS 36 OK 61 68 100 89 6.3-7.0 4.4/9804=64...(9) 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 4 assignments used, quality = 1.00: HE2 LYS 36 + HA LYS 36 OK 100 100 100 100 4.5-6.4 6.4=100 * HE3 LYS 36 + HA LYS 36 OK 100 100 100 100 5.0-6.3 6.4=100 HD3 ARG 35 + HA LYS 36 OK 75 100 75 100 2.6-7.6 ~6199=74, 3.8/11623=69...(10) HB2 PHE 67 + HA LYS 36 OK 58 65 100 88 6.3-7.0 4.4/9804=64...(9) 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 H LYS 36 + HA LYS 36 OK 65 65 100 100 2.8-2.9 2.8=100 QD TYR 27 + HA LYS 36 OK 65 93 75 93 2.7-4.4 2.2/11205=42, 682/3.0=27...(25) 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 3.7-4.0 6253=100, 6267/8104=71...(12) H ASP 32 - HA LYS 36 far 0 97 0 - 7.3-8.5 H GLN 25 - HA LYS 36 far 0 100 0 - 9.8-10.8 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 4 assignments used, quality = 0.99: * HB2 LEU 39 + HA LYS 36 OK 99 100 100 99 2.7-3.4 3.2/8104=72, 3.3/6253=66...(13) HG3 ARG 35 + HA LYS 36 OK 45 83 55 99 3.0-5.6 6199/2.8=60, ~6197=44...(19) QD1 LEU 29 - HA LYS 36 far 0 85 0 - 6.1-6.8 QD2 LEU 116 - HA LYS 36 far 0 63 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 660 from cnoeabs.peaks (1.38, 3.87, 59.28 ppm; 5.08 A increased from 4.52 A): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 39 + HA LYS 36 OK 100 100 100 100 4.3-5.1 3.2/8104=77, 3.3/6253=71...(14) HB2 ARG 35 + HA LYS 36 OK 37 63 60 99 4.2-5.5 ~6197=65, 3.6/11235=55...(18) Violated in 0 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 2.2-2.8 6203=100, 6204/1.8=80...(12) QD TYR 27 + HB2 LYS 36 OK 94 95 100 100 2.1-4.1 3.7/10970=38, ~9779=30...(27) H GLU 37 + HB2 LYS 36 OK 64 65 100 97 3.7-4.1 4.5=63, 3.9/6203=56...(10) HE3 TRP 88 - HB3 LYS 76 far 0 62 0 - 7.2-7.9 HE3 TRP 88 - HB3 LYS 93 far 0 58 0 - 8.3-8.9 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 5 assignments used, quality = 1.00: * HA LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.4-2.6 3.0=100 HA LEU 72 - HB3 LYS 76 far 0 51 0 - 5.4-5.9 HD3 PRO 98 - HB3 LYS 93 far 0 33 0 - 8.8-9.7 HA LEU 72 - HB3 LYS 93 far 0 47 0 - 9.4-10.1 HB2 SER 127 - HB3 LYS 76 far 0 40 0 - 9.5-10.4 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 - HB3 LYS 48 far 0 72 0 - 4.6-8.9 HD2 ARG 49 - HB2 LYS 48 far 0 71 0 - 5.6-8.0 HB VAL 73 - HB3 LYS 76 far 0 36 0 - 5.7-5.9 HB2 LEU 26 - HB2 LYS 36 far 0 87 0 - 7.7-8.8 HG2 PRO 118 - HB3 LYS 48 far 0 92 0 - 7.8-11.0 HG2 PRO 33 - HB2 LYS 36 far 0 98 0 - 8.2-8.6 HG2 GLU 122 - HB3 LYS 48 far 0 85 0 - 8.5-12.4 HG3 PRO 33 - HB2 LYS 36 far 0 100 0 - 8.7-9.2 HG2 GLU 122 - HB2 LYS 48 far 0 83 0 - 9.1-11.8 HG2 PRO 118 - HB2 LYS 48 far 0 91 0 - 9.1-10.4 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 8 assignments used, quality = 1.00: * HG2 LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 LYS 93 + HB3 LYS 93 OK 64 64 100 100 2.6-2.9 2.9=100 HB2 ARG 35 - HB2 LYS 36 far 0 99 0 - 3.9-5.5 HG2 ARG 49 - HB3 LYS 48 far 0 61 0 - 4.1-7.5 HG2 ARG 49 - HB2 LYS 48 far 0 60 0 - 5.1-6.8 HG12 ILE 91 - HB3 LYS 76 far 0 60 0 - 5.4-5.8 HG12 ILE 91 - HB3 LYS 93 far 0 55 0 - 7.0-7.3 HG2 LYS 24 - HB2 LYS 36 far 0 100 0 - 7.4-10.1 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 13 assignments used, quality = 1.00: * HG3 LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 48 + HB3 LYS 48 OK 90 90 100 100 2.5-3.0 2.9=100 HG3 LYS 48 + HB2 LYS 48 OK 89 89 100 100 2.2-3.0 2.9=100 HG3 ARG 49 + HB3 LYS 48 OK 26 70 70 53 2.8-8.3 6458/4.3=33...(4) HG3 ARG 49 - HB2 LYS 48 far 3 69 5 - 3.7-7.2 HB2 LEU 87 - HB3 LYS 76 far 0 47 0 - 4.4-6.7 HD2 LYS 85 - HB3 LYS 76 far 0 38 0 - 5.6-8.2 HD3 LYS 85 - HB3 LYS 76 far 0 52 0 - 5.9-7.4 HB2 LEU 126 - HB3 LYS 76 far 0 42 0 - 7.6-8.5 HB2 LEU 97 - HB3 LYS 93 far 0 58 0 - 7.6-8.1 HB2 LEU 79 - HB3 LYS 76 far 0 69 0 - 7.9-8.1 HB2 LEU 87 - HB3 LYS 93 far 0 44 0 - 8.8-10.4 HG LEU 108 - HB3 LYS 93 far 0 55 0 - 10.0-10.3 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 1.9-3.5 707=100, 710/3.0=59...(18) HG3 ARG 89 - HB3 LYS 93 far 0 62 0 - 3.6-7.1 HB3 GLU 81 - HB3 LYS 76 far 0 68 0 - 3.7-4.2 HB2 GLU 81 - HB3 LYS 76 far 0 67 0 - 5.1-5.5 HB2 ARG 49 - HB2 LYS 48 far 0 88 0 - 5.2-6.6 HB2 ARG 49 - HB3 LYS 48 far 0 89 0 - 5.4-6.1 HG LEU 95 - HB3 LYS 93 far 0 35 0 - 6.1-6.3 HB3 LEU 95 - HB3 LYS 93 far 0 32 0 - 7.7-7.9 HB ILE 83 - HB3 LYS 76 far 0 49 0 - 9.0-9.4 HG3 ARG 89 - HB3 LYS 76 far 0 67 0 - 9.6-12.3 Violated in 1 structures by 0.01 A. Peak 668 from cnoeabs.peaks (1.82, 1.87, 32.16 ppm; 4.11 A): 2 out of 10 assignments used, quality = 1.00: * HD3 LYS 36 + HB2 LYS 36 OK 100 100 100 100 3.3-4.2 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 - 6.5-7.0 HB3 LYS 24 - HB2 LYS 36 far 0 73 0 - 7.9-12.0 HB3 LEU 72 - HB3 LYS 93 far 0 57 0 - 8.1-8.7 HB3 LEU 126 - HB3 LYS 76 far 0 52 0 - 8.3-8.8 HB VAL 80 - HB3 LYS 76 far 0 69 0 - 8.6-9.1 HD3 LYS 34 - HB2 LYS 36 far 0 60 0 - 9.5-10.4 HD2 LYS 34 - HB2 LYS 36 far 0 60 0 - 9.5-10.3 HB3 MET 68 - HB3 LYS 93 far 0 65 0 - 9.6-10.2 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 = 0.98: QD TYR 27 + HB2 LYS 36 OK 83 93 90 99 2.1-4.1 682/1.8=33, 3.7/10970=30...(26) * H GLU 37 + HB2 LYS 36 OK 74 100 75 99 3.7-4.1 6218=66, 6219/1.8=54...(10) H LYS 36 + HB2 LYS 36 OK 64 65 100 97 2.2-2.8 3.9=72, 3.9/6218=37...(12) QD PHE 45 - HB3 LYS 48 far 0 92 0 - 4.5-7.3 QD PHE 45 - HB2 LYS 48 far 0 90 0 - 5.6-6.8 HE3 TRP 88 - HB3 LYS 76 far 0 58 0 - 7.2-7.9 HE3 TRP 88 - HB3 LYS 93 far 0 54 0 - 8.3-8.9 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 3.5-3.6 3.9=100 QD TYR 27 + HB3 LYS 36 OK 94 95 100 100 2.5-4.2 3.7/10971=36, ~9779=34...(39) H GLU 37 + HB3 LYS 36 OK 65 65 100 99 3.8-4.2 4.5=75, 3.9/6204=55...(11) 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 - 9.0-9.8 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 HB2 LYS 24 - HB3 LYS 36 far 0 65 0 - 9.1-10.9 HB3 GLU 28 - HB3 LYS 36 far 0 90 0 - 9.9-11.3 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): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ARG 35 - HB3 LYS 36 far 0 99 0 - 5.3-6.9 HG2 LYS 24 - HB3 LYS 36 far 0 100 0 - 8.1-11.0 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 1 assignment used, quality = 1.00: * HG3 LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.2-2.6 3.0=100 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 2.2-3.7 3.6=100 Violated in 0 structures by 0.00 A. Peak 679 from cnoeabs.peaks (1.82, 2.09, 32.16 ppm; 4.25 A increased from 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 36 + HB3 LYS 36 OK 100 100 100 100 3.5-4.2 3.6=100 HB3 LYS 24 - HB3 LYS 36 far 0 73 0 - 8.1-11.8 HD2 LYS 34 - HB3 LYS 36 far 0 60 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 680 from cnoeabs.peaks (3.02, 2.09, 32.16 ppm; 6.66 A): 3 out of 5 assignments used, quality = 1.00: * HE2 LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.9-5.4 4.8=100 HE3 LYS 36 + HB3 LYS 36 OK 100 100 100 100 3.8-5.4 4.8=100 HB3 ASN 128 + HB2 PRO 129 OK 38 38 100 100 5.4-5.5 ~9519=92, ~9519=92...(39) HD3 ARG 35 - HB3 LYS 36 poor 20 100 30 65 3.7-9.2 6209/6204=27, ~659=21...(6) HB2 PHE 67 - HB3 LYS 36 far 0 68 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 681 from cnoeabs.peaks (3.01, 2.09, 32.16 ppm; 6.66 A): 3 out of 5 assignments used, quality = 1.00: HE2 LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.9-5.4 4.8=100 * HE3 LYS 36 + HB3 LYS 36 OK 100 100 100 100 3.8-5.4 4.8=100 HB3 ASN 128 + HB2 PRO 129 OK 40 40 100 100 5.4-5.5 ~9519=92, ~9519=92...(39) HD3 ARG 35 - HB3 LYS 36 poor 20 100 30 65 3.7-9.2 6210/6204=27, ~659=21...(6) HB2 PHE 67 - HB3 LYS 36 far 0 65 0 - 8.5-9.3 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 = 0.97: QD TYR 27 + HB3 LYS 36 OK 88 93 95 99 2.5-4.2 671/1.8=30, 3.7/10971=29...(38) H LYS 36 + HB3 LYS 36 OK 65 65 100 99 3.5-3.6 3.9=85, 6203/1.8=46...(12) * H GLU 37 + HB3 LYS 36 OK 25 100 25 100 3.8-4.2 6219=69, 6218/1.8=65...(12) 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 1.8-3.9 4.6=100 H GLU 37 + HG2 LYS 36 OK 65 65 100 99 1.9-4.1 6220=52, 6221/1.8=48...(15) QD TYR 27 + HG2 LYS 36 OK 28 95 30 100 4.5-6.0 ~9779=63, 2.2/10777=59...(31) 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 3.5-4.2 3.8=100 Violated in 2 structures by 0.01 A. Peak 685 from cnoeabs.peaks (1.87, 1.41, 25.32 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.5-3.0 3.0=100 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 2.3-3.0 3.0=100 HG2 PRO 33 - HG2 LYS 36 far 0 98 0 - 6.2-8.7 HG3 PRO 33 - HG2 LYS 36 far 0 100 0 - 6.9-9.7 HB2 LEU 26 - HG2 LYS 36 far 0 87 0 - 9.9-10.7 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 3 assignments used, quality = 1.00: * HD3 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.2-2.9 2.9=100 HD2 LYS 34 - HG2 LYS 36 far 0 60 0 - 7.2-9.7 HD3 LYS 34 - HG2 LYS 36 far 0 60 0 - 7.7-9.9 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 2.1-4.0 3.9=100 HE3 LYS 36 + HG2 LYS 36 OK 100 100 100 100 3.0-4.2 3.9=100 HD3 ARG 35 - HG2 LYS 36 far 5 100 5 - 2.8-9.8 HB2 PHE 67 - HG2 LYS 36 far 0 68 0 - 8.5-10.7 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: HE2 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.1-4.0 3.9=100 * HE3 LYS 36 + HG2 LYS 36 OK 100 100 100 100 3.0-4.2 3.9=100 HD3 ARG 35 - HG2 LYS 36 far 5 100 5 - 2.8-9.8 HB2 PHE 67 - HG2 LYS 36 far 0 65 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 693 from cnoeabs.peaks (7.21, 1.41, 25.32 ppm; 4.31 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 37 + HG2 LYS 36 OK 100 100 100 100 1.9-4.1 6220=100, 6221/1.8=76...(15) H LYS 36 + HG2 LYS 36 OK 65 65 100 100 1.8-3.9 4.6=82, 3.9/6220=54...(18) QD TYR 27 - HG2 LYS 36 far 5 93 5 - 4.5-6.0 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 3.2-4.1 4.6=100 QD TYR 27 + HG3 LYS 36 OK 90 95 95 100 4.2-5.6 2.2/9779=92, ~10777=54...(30) H GLU 37 + HG3 LYS 36 OK 65 65 100 100 2.3-4.1 3.9/6206=73, 4.4/9800=56...(12) Violated in 0 structures by 0.00 A. Peak 695 from cnoeabs.peaks (3.87, 1.59, 25.32 ppm; 4.38 A increased from 4.12 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 36 + HG3 LYS 36 OK 100 100 100 100 3.6-4.2 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 3 assignments used, quality = 1.00: * HB2 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 48 + HG3 LYS 48 OK 95 95 100 100 2.5-3.0 2.9=100 HB2 LYS 48 + HG3 LYS 48 OK 95 95 100 100 2.2-3.0 2.9=100 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 8 assignments used, quality = 1.00: * HB3 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.2-2.6 3.0=100 HD2 ARG 49 - HG3 LYS 48 far 0 75 0 - 6.5-9.4 HG2 PRO 33 - HG3 LYS 36 far 0 98 0 - 7.0-8.8 HG3 PRO 33 - HG3 LYS 36 far 0 100 0 - 7.4-9.5 HG2 PRO 118 - HG3 LYS 48 far 0 95 0 - 8.2-11.1 HG2 GLU 122 - HG3 LYS 48 far 0 87 0 - 9.6-12.7 HB2 LEU 26 - HG3 LYS 36 far 0 87 0 - 10.0-10.8 HB VAL 53 - HG3 LYS 48 far 0 93 0 - 10.0-12.9 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 far 0 63 0 - 5.5-7.9 HB2 ARG 35 - HG3 LYS 36 far 0 99 0 - 5.9-7.6 HG2 LYS 24 - HG3 LYS 36 far 0 100 0 - 8.9-12.4 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): 1 out of 2 assignments used, quality = 1.00: * HD2 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.5-3.0 2.9=100 HB2 ARG 49 - HG3 LYS 48 far 5 92 5 - 3.7-8.4 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 2.2-2.9 2.9=100 HD2 LYS 34 - HG3 LYS 36 far 0 60 0 - 8.6-10.2 HD3 LYS 34 - HG3 LYS 36 far 0 60 0 - 8.9-10.3 HB3 LYS 24 - HG3 LYS 36 far 0 73 0 - 9.7-13.8 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 2.0-3.5 3.9=100 HE3 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.0-4.2 3.9=100 HD3 ARG 35 - HG3 LYS 36 far 15 100 15 - 3.6-10.3 HB2 PHE 67 - HG3 LYS 36 far 0 68 0 - 9.6-10.6 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 2.0-4.2 3.9=100 HE2 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.0-3.5 3.9=100 HD3 ARG 35 - HG3 LYS 36 far 15 100 15 - 3.6-10.3 HB2 PHE 67 - HG3 LYS 36 far 0 65 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 704 from cnoeabs.peaks (7.21, 1.59, 25.32 ppm; 4.37 A): 3 out of 4 assignments used, quality = 1.00: * H GLU 37 + HG3 LYS 36 OK 100 100 100 100 2.3-4.1 6221=100, 6220/1.8=83...(12) H LYS 36 + HG3 LYS 36 OK 65 65 100 100 3.2-4.1 4.6=86, 3.9/6221=52...(15) QD TYR 27 + HG3 LYS 36 OK 37 93 40 100 4.2-5.6 2.2/9779=72, 682/3.0=37...(30) QD PHE 45 - HG3 LYS 48 far 0 94 0 - 5.0-6.8 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 4 assignments used, quality = 1.00: * H LYS 36 + HD2 LYS 36 OK 100 100 100 100 1.8-4.0 6207=100, 6208/1.8=100...(16) H GLU 37 + HD2 LYS 36 OK 65 65 100 100 1.9-4.3 4.5/707=76, 3.6/653=76...(15) QD TYR 27 + HD2 LYS 36 OK 47 95 50 100 4.1-5.9 ~9779=52, 10794/2.9=41...(18) HE3 TRP 88 - HB3 GLU 81 far 0 87 0 - 9.3-9.8 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 4 assignments used, quality = 1.00: * HA LYS 36 + HD2 LYS 36 OK 100 100 100 100 3.8-4.1 5.3=100 HB2 SER 127 - HB2 GLU 81 poor 12 57 100 22 4.8-5.4 10265/8784=20 HB2 SER 127 - HB3 GLU 81 lone 1 60 100 2 6.5-7.0 HA LEU 72 - HB3 GLU 81 far 0 74 0 - 9.4-9.6 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 6 assignments used, quality = 0.93: * HB2 LYS 36 + HD2 LYS 36 OK 93 100 95 98 1.9-3.5 667=69, 3.0/710=47...(17) HB3 LYS 76 - HB3 GLU 81 far 0 83 0 - 3.7-4.2 HB3 LYS 76 - HB2 GLU 81 far 0 80 0 - 5.1-5.5 HB3 LYS 85 - HB3 GLU 81 far 0 89 0 - 6.3-7.0 HB3 LYS 85 - HB2 GLU 81 far 0 86 0 - 7.7-8.3 HB3 GLU 28 - HD2 LYS 36 far 0 90 0 - 8.5-13.0 Violated in 1 structures by 0.03 A. Peak 708 from cnoeabs.peaks (2.09, 1.73, 28.90 ppm; 3.74 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.2-3.7 3.6=100 HG2 PRO 33 - HD2 LYS 36 far 0 98 0 - 6.1-8.2 HG3 PRO 33 - HD2 LYS 36 far 0 100 0 - 6.8-9.0 HB VAL 73 - HB3 GLU 81 far 0 55 0 - 7.7-8.0 HB VAL 73 - HB2 GLU 81 far 0 52 0 - 8.2-8.9 HB2 GLU 131 - HB2 GLU 81 far 0 91 0 - 8.9-9.2 HB2 LEU 26 - HD2 LYS 36 far 0 87 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 709 from cnoeabs.peaks (1.41, 1.73, 28.90 ppm; 3.31 A): 1 out of 5 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 0 99 0 - 3.7-7.5 HG12 ILE 91 - HB3 GLU 81 far 0 85 0 - 8.2-8.6 HG2 LYS 24 - HD2 LYS 36 far 0 100 0 - 8.5-12.1 HG12 ILE 91 - HB2 GLU 81 far 0 82 0 - 9.6-10.2 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 11 assignments used, quality = 1.00: * HG3 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.5-3.0 2.9=98, 3.0/707=46...(11) HD2 LYS 85 - HB3 GLU 81 far 0 57 0 - 4.1-5.9 HD3 LYS 85 - HB3 GLU 81 far 0 76 0 - 4.1-6.1 HB2 LEU 126 - HB2 GLU 81 far 0 60 0 - 4.4-5.3 HD2 LYS 85 - HB2 GLU 81 far 0 55 0 - 5.3-7.1 HD3 LYS 85 - HB2 GLU 81 far 0 73 0 - 5.3-7.3 HB2 LEU 87 - HB3 GLU 81 far 0 69 0 - 5.7-7.8 HB2 LEU 126 - HB3 GLU 81 far 0 62 0 - 5.8-6.8 HB2 LEU 79 - HB2 GLU 81 far 0 92 0 - 7.1-7.6 HB2 LEU 79 - HB3 GLU 81 far 0 94 0 - 7.1-7.6 HB2 LEU 87 - HB2 GLU 81 far 0 67 0 - 7.3-9.3 Violated in 2 structures by 0.00 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 10 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 - 4.1-4.2 HB3 LEU 126 - HB2 GLU 81 far 0 73 0 - 4.9-5.6 HB VAL 80 - HB3 GLU 81 far 0 94 0 - 5.2-5.5 HB3 LEU 126 - HB3 GLU 81 far 0 76 0 - 6.3-7.0 HD2 LYS 34 - HD2 LYS 36 far 0 60 0 - 7.0-9.1 HD3 LYS 34 - HD2 LYS 36 far 0 60 0 - 7.2-9.4 HB3 LYS 24 - HD2 LYS 36 far 0 73 0 - 9.1-14.3 HD3 LYS 86 - HB3 GLU 81 far 0 72 0 - 9.7-11.1 HB2 ARG 124 - HB2 GLU 81 far 0 71 0 - 9.8-10.5 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 2.4-3.0 3.0=100 HE3 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 - 2.5-7.8 HB2 PHE 67 - HD2 LYS 36 far 0 68 0 - 8.3-9.7 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 2.2-3.0 3.0=100 HE2 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 35 - HD2 LYS 36 far 10 100 10 - 2.5-7.8 HB2 PHE 67 - HD2 LYS 36 far 0 65 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 715 from cnoeabs.peaks (7.21, 1.73, 28.90 ppm; 4.45 A): 2 out of 4 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...(15) H LYS 36 + HD2 LYS 36 OK 65 65 100 100 1.8-4.0 3.9/707=73, 2.8/653=73...(16) QD TYR 27 - HD2 LYS 36 far 14 93 15 - 4.1-5.9 HE3 TRP 88 - HB3 GLU 81 far 0 83 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 716 from cnoeabs.peaks (7.19, 1.82, 28.90 ppm; 5.37 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.3-3.8 6208=100, 6207/1.8=100...(17) H GLU 37 + HD3 LYS 36 OK 65 65 100 100 1.9-3.7 3.9/6208=84...(17) QD TYR 27 - HD3 LYS 36 far 5 95 5 - 5.6-7.0 Violated in 0 structures by 0.00 A. Peak 717 from cnoeabs.peaks (3.87, 1.82, 28.90 ppm; 5.11 A increased from 4.54 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 36 + HD3 LYS 36 OK 100 100 100 100 4.3-5.1 654=100, 653/1.8=98...(22) 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 3.3-4.2 3.6=100 HB3 GLU 28 - HD3 LYS 36 far 0 90 0 - 9.8-13.4 Violated in 1 structures by 0.00 A. Peak 719 from cnoeabs.peaks (2.09, 1.82, 28.90 ppm; 4.18 A increased from 3.52 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 36 + HD3 LYS 36 OK 100 100 100 100 3.5-4.2 3.6=100 HG2 PRO 33 - HD3 LYS 36 far 0 98 0 - 5.3-6.5 HG3 PRO 33 - HD3 LYS 36 far 0 100 0 - 5.8-7.5 Violated in 2 structures by 0.00 A. Peak 720 from cnoeabs.peaks (1.41, 1.82, 28.90 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 36 + HD3 LYS 36 OK 100 100 100 100 2.2-2.9 2.9=100 HB2 ARG 35 - HD3 LYS 36 far 0 99 0 - 4.3-7.0 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 2.2-2.9 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 2.3-3.0 3.0=100 HD3 ARG 35 - HD3 LYS 36 far 5 100 5 - 3.9-9.3 HB2 PHE 67 - HD3 LYS 36 far 0 68 0 - 8.8-10.1 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 2.3-3.0 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 5 100 5 - 3.9-9.3 HB2 PHE 67 - HD3 LYS 36 far 0 65 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 726 from cnoeabs.peaks (7.21, 1.82, 28.90 ppm; 4.64 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 37 + HD3 LYS 36 OK 100 100 100 100 1.9-3.7 6223=100, 6222/1.8=88...(17) H LYS 36 + HD3 LYS 36 OK 65 65 100 100 2.3-3.8 3.9/6223=64, 2.8/654=62...(16) QD TYR 27 - HD3 LYS 36 far 0 93 0 - 5.6-7.0 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 3.0-5.3 6.7=100 H LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.6-5.1 6.7=100 QD TYR 27 + HE2 LYS 36 OK 90 95 95 100 4.0-7.7 10794/3.9=67, ~11490=62...(9) QD TYR 27 + HE3 LYS 36 OK 80 94 85 100 4.8-7.5 10794/3.9=67, ~11490=62...(9) H GLU 37 + HE2 LYS 36 OK 65 65 100 100 4.1-5.7 6223/3.0=52, 6222/3.0=52...(12) H GLU 37 + HE3 LYS 36 OK 65 65 100 100 4.1-5.9 6223/3.0=52, 6222/3.0=52...(12) Violated in 0 structures by 0.00 A. Peak 728 from cnoeabs.peaks (3.87, 3.02, 42.54 ppm; 4.97 A): 0 out of 2 assignments used, quality = 0.00: ! HA LYS 36 - HE2 LYS 36 far 5 100 5 - 4.5-6.4 HA LYS 36 - HE3 LYS 36 far 5 100 5 - 5.0-6.3 Violated in 16 structures by 0.23 A. Peak 730 from cnoeabs.peaks (2.09, 3.02, 42.54 ppm; 5.91 A): 4 out of 6 assignments used, quality = 1.00: * HB3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.9-5.4 4.8=100 HB3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 3.8-5.4 4.8=100 HG3 PRO 33 + HE3 LYS 36 OK 54 100 60 91 5.2-7.9 2.3/10798=45...(9) HG2 PRO 33 + HE3 LYS 36 OK 54 98 60 92 4.9-7.6 2.3/10798=45...(10) HG3 PRO 33 - HE2 LYS 36 poor 20 100 20 - 5.3-8.9 HG2 PRO 33 - HE2 LYS 36 poor 20 98 20 - 5.1-8.6 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 6 assignments used, quality = 0.98: * HG2 LYS 36 + HE2 LYS 36 OK 94 100 95 99 2.1-4.0 3.9=87, ~710=40...(16) HG2 LYS 36 + HE3 LYS 36 OK 60 100 60 99 3.0-4.2 3.9=87, ~710=40...(16) HB2 ARG 35 - HE3 LYS 36 far 0 99 0 - 4.4-8.1 HB2 ARG 35 - HE2 LYS 36 far 0 99 0 - 5.6-8.5 HG2 LYS 24 - HE2 LYS 36 far 0 100 0 - 9.4-13.8 HG2 LYS 24 - HE3 LYS 36 far 0 100 0 - 9.9-13.4 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 2.0-3.5 3.9=93, 710/3.0=73...(12) HG3 LYS 36 + HE3 LYS 36 OK 95 100 95 100 2.0-4.2 3.9=93, 710/3.0=73...(12) 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 2.4-3.0 3.0=100 HD2 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.2-3.0 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 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 2.3-3.0 3.0=100 HD2 LYS 34 - HE3 LYS 36 far 0 60 0 - 6.9-9.5 HD2 LYS 34 - HE2 LYS 36 far 0 60 0 - 7.2-10.3 HD3 LYS 34 - HE3 LYS 36 far 0 60 0 - 7.7-10.3 HD3 LYS 34 - HE2 LYS 36 far 0 60 0 - 7.9-10.5 HB3 LYS 24 - HE2 LYS 36 far 0 73 0 - 9.9-16.1 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 95 100 95 100 4.1-5.7 6223/3.0=91, 6222/3.0=88...(12) H GLU 37 + HE3 LYS 36 OK 95 100 95 100 4.1-5.9 6223/3.0=91, 6222/3.0=88...(12) H LYS 36 + HE2 LYS 36 OK 65 65 100 100 3.0-5.3 ~653=54, 6.7=52, ~653=50...(16) H LYS 36 + HE3 LYS 36 OK 65 65 100 100 2.6-5.1 ~653=54, 6.7=52, ~653=50...(16) QD TYR 27 + HE2 LYS 36 OK 35 93 40 93 4.0-7.7 ~11490=39, ~10797=36...(9) QD TYR 27 + HE3 LYS 36 OK 26 93 30 93 4.8-7.5 ~11490=39, ~10797=36...(9) 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 2.6-5.1 6.7=100 H LYS 36 + HE2 LYS 36 OK 100 100 100 100 3.0-5.3 6.7=100 QD TYR 27 + HE2 LYS 36 OK 89 94 95 100 4.0-7.7 10794/3.9=67, ~11490=62...(9) QD TYR 27 + HE3 LYS 36 OK 80 95 85 100 4.8-7.5 10794/3.9=67, ~11490=62...(9) H GLU 37 + HE3 LYS 36 OK 65 65 100 100 4.1-5.9 6223/3.0=52, 6222/3.0=52...(12) H GLU 37 + HE2 LYS 36 OK 65 65 100 100 4.1-5.7 6223/3.0=52, 6222/3.0=52...(12) Violated in 0 structures by 0.00 A. Peak 739 from cnoeabs.peaks (3.87, 3.01, 42.54 ppm; 4.97 A): 0 out of 2 assignments used, quality = 0.00: HA LYS 36 - HE2 LYS 36 far 5 100 5 - 4.5-6.4 ! HA LYS 36 - HE3 LYS 36 far 5 100 5 - 5.0-6.3 Violated in 16 structures by 0.23 A. Peak 741 from cnoeabs.peaks (2.09, 3.01, 42.54 ppm; 5.91 A): 4 out of 6 assignments used, quality = 1.00: * HB3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 3.8-5.4 4.8=100 HB3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.9-5.4 4.8=100 HG3 PRO 33 + HE3 LYS 36 OK 54 100 60 91 5.2-7.9 2.3/10798=45...(9) HG2 PRO 33 + HE3 LYS 36 OK 54 98 60 92 4.9-7.6 2.3/10798=45...(10) HG3 PRO 33 - HE2 LYS 36 poor 20 100 20 - 5.3-8.9 HG2 PRO 33 - HE2 LYS 36 poor 20 98 20 - 5.1-8.6 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 6 assignments used, quality = 0.98: HG2 LYS 36 + HE2 LYS 36 OK 94 100 95 99 2.1-4.0 3.9=87, ~710=40...(16) * HG2 LYS 36 + HE3 LYS 36 OK 60 100 60 99 3.0-4.2 3.9=87, ~710=40...(16) HB2 ARG 35 - HE3 LYS 36 far 0 99 0 - 4.4-8.1 HB2 ARG 35 - HE2 LYS 36 far 0 99 0 - 5.6-8.5 HG2 LYS 24 - HE2 LYS 36 far 0 100 0 - 9.4-13.8 HG2 LYS 24 - HE3 LYS 36 far 0 100 0 - 9.9-13.4 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 2.0-3.5 3.9=93, 710/3.0=73...(12) * HG3 LYS 36 + HE3 LYS 36 OK 95 100 95 100 2.0-4.2 3.9=93, 710/3.0=73...(12) 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 2.2-3.0 3.0=100 HD2 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.4-3.0 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 7 assignments used, quality = 1.00: * HD3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.3-3.0 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 - 6.9-9.5 HD2 LYS 34 - HE2 LYS 36 far 0 60 0 - 7.2-10.3 HD3 LYS 34 - HE3 LYS 36 far 0 60 0 - 7.7-10.3 HD3 LYS 34 - HE2 LYS 36 far 0 60 0 - 7.9-10.5 HB3 LYS 24 - HE2 LYS 36 far 0 73 0 - 9.9-16.1 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 95 100 95 100 4.1-5.9 6223/3.0=91, 6222/3.0=88...(12) H GLU 37 + HE2 LYS 36 OK 95 100 95 100 4.1-5.7 6223/3.0=91, 6222/3.0=88...(12) H LYS 36 + HE3 LYS 36 OK 65 65 100 100 2.6-5.1 ~653=54, 6.7=52, ~653=50...(16) H LYS 36 + HE2 LYS 36 OK 65 65 100 100 3.0-5.3 ~653=54, 6.7=52, ~653=50...(16) QD TYR 27 + HE2 LYS 36 OK 35 93 40 93 4.0-7.7 ~11490=39, ~10797=36...(9) QD TYR 27 + HE3 LYS 36 OK 26 93 30 93 4.8-7.5 ~11490=39, ~10797=36...(9) 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 - 5.1-5.3 QD TYR 27 - HA GLU 37 far 0 93 0 - 6.9-8.0 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 4 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 2.4-2.7 3.0=100 HB3 LYS 34 - HA GLU 37 far 0 85 0 - 6.2-7.0 HB2 PRO 33 - HA GLU 37 far 0 65 0 - 8.6-9.8 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 3 assignments used, quality = 1.00: * HB3 GLU 37 + HA GLU 37 OK 100 100 100 100 2.4-2.7 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 - 6.2-7.0 Violated in 0 structures by 0.00 A. Peak 753 from cnoeabs.peaks (2.23, 4.02, 58.63 ppm; 3.73 A increased from 3.31 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 37 + HA GLU 37 OK 100 100 100 100 2.3-3.6 774=100, 1.8/754=72...(12) Violated in 0 structures by 0.00 A. Peak 754 from cnoeabs.peaks (2.38, 4.02, 58.63 ppm; 3.79 A increased from 3.57 A): 1 out of 1 assignment used, quality = 0.95: * HG3 GLU 37 + HA GLU 37 OK 95 100 95 100 2.2-4.2 3.8=96, 1.8/774=80...(12) Violated in 3 structures by 0.02 A. Peak 755 from cnoeabs.peaks (7.87, 4.02, 58.63 ppm; 3.98 A): 1 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 far 0 55 0 - 4.6-4.8 H ALA 135 - HA GLU 81 far 0 71 0 - 7.8-8.1 HD22 ASN 139 - HA GLU 81 far 0 64 0 - 8.1-9.3 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 = 1.00: * H ASP 40 + HA GLU 37 OK 98 100 100 98 3.6-4.1 3.3/757=50, 3.3/758=49...(14) H LYS 85 + HA GLU 81 OK 80 85 95 99 4.0-4.3 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): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 40 + HA GLU 37 OK 100 100 100 100 3.4-4.2 877=92, 1.8/883=56...(10) HB3 ASP 41 - HA GLU 37 far 0 63 0 - 5.0-6.3 Violated in 0 structures by 0.00 A. Peak 758 from cnoeabs.peaks (2.75, 4.02, 58.63 ppm; 3.98 A): 1 out of 6 assignments used, quality = 0.96: * HB3 ASP 40 + HA GLU 37 OK 96 100 100 96 2.5-3.2 1.8/877=63, 883=45...(11) HB2 ASP 41 - HA GLU 37 poor 13 87 30 51 3.9-4.9 3.8/6289=35, 796/4.9=16...(4) HB3 ASN 84 - HA GLU 81 far 8 55 15 - 4.0-4.4 HB2 PHE 38 - HA GLU 37 far 0 71 0 - 5.6-6.1 HE3 LYS 76 - HA GLU 81 far 0 89 0 - 8.0-11.1 HE2 LYS 76 - HA GLU 81 far 0 91 0 - 9.5-11.1 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 6227=100, 6230/3.0=59...(10) H GLU 37 + HB3 GLU 37 OK 100 100 100 100 3.5-3.6 6228/1.8=88, 4.0=75...(12) H LYS 36 - HB2 GLU 37 far 0 65 0 - 4.4-5.0 H LYS 36 - HB3 GLU 37 far 0 64 0 - 5.9-6.3 QD TYR 27 - HB2 GLU 37 far 0 93 0 - 7.7-9.1 QD TYR 27 - HB3 GLU 37 far 0 92 0 - 8.8-9.8 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 2.4-2.7 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 2.2-2.9 3.0=100 HG2 GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.7-3.0 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 2.4-2.9 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 2.2-3.9 6231/6228=76, 4.6=74...(7) H PHE 38 + HB3 GLU 37 OK 99 100 100 99 2.9-3.8 4.6=74, 6231/4.0=59...(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 6228/1.8=88, 4.0=75...(12) H GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.2-2.6 6228=100, 6230/3.0=59...(10) H LYS 36 - HB2 GLU 37 far 0 64 0 - 4.4-5.0 H LYS 36 - HB3 GLU 37 far 0 65 0 - 5.9-6.3 QD TYR 27 - HB2 GLU 37 far 0 92 0 - 7.7-9.1 QD TYR 27 - HB3 GLU 37 far 0 93 0 - 8.8-9.8 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 2.4-2.7 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 2.7-3.0 3.0=100 HG2 GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.2-2.9 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 2.4-2.9 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 2.2-3.9 6231/6228=76, 4.6=74...(7) * H PHE 38 + HB3 GLU 37 OK 99 100 100 99 2.9-3.8 4.6=74, 6231/4.0=59...(7) Violated in 0 structures by 0.00 A. Peak 773 from cnoeabs.peaks (7.21, 2.23, 36.00 ppm; 3.55 A): 1 out of 6 assignments used, quality = 1.00: * H GLU 37 + HG2 GLU 37 OK 100 100 100 100 2.1-3.5 6229=97, 6230/1.8=77...(13) H LYS 36 - HG2 GLU 37 far 0 65 0 - 4.0-5.7 QD TYR 27 - HG2 GLU 28 far 0 73 0 - 5.2-6.3 QD TYR 27 - HG2 GLU 37 far 0 93 0 - 6.9-8.9 H LYS 36 - HG2 GLU 28 far 0 48 0 - 7.3-10.1 H GLU 37 - HG2 GLU 28 far 0 84 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 774 from cnoeabs.peaks (4.02, 2.23, 36.00 ppm; 3.60 A increased from 3.20 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 37 + HG2 GLU 37 OK 100 100 100 100 2.3-3.6 753=100, 754/1.8=68...(13) HA GLN 25 - HG2 GLU 28 far 3 59 5 - 1.9-6.1 Violated in 1 structures by 0.00 A. Peak 775 from cnoeabs.peaks (2.01, 2.23, 36.00 ppm; 2.91 A): 2 out of 6 assignments used, quality = 1.00: * HB2 GLU 37 + HG2 GLU 37 OK 98 100 100 98 2.2-2.9 3.0=91, 6228/773=36...(6) HB3 GLU 37 + HG2 GLU 37 OK 97 100 100 97 2.7-3.0 3.0=91, 3.0/774=36...(6) HB3 LYS 34 - HG2 GLU 37 far 0 85 0 - 3.4-6.3 HB2 PRO 33 - HG2 GLU 37 far 0 65 0 - 5.7-7.4 HB2 PRO 33 - HG2 GLU 28 far 0 48 0 - 9.1-14.8 HB VAL 63 - HG2 GLU 28 far 0 57 0 - 9.2-13.1 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 4 assignments used, quality = 1.00: HB2 GLU 37 + HG2 GLU 37 OK 98 100 100 98 2.2-2.9 3.0=91, 6228/773=36...(6) * HB3 GLU 37 + HG2 GLU 37 OK 97 100 100 97 2.7-3.0 3.0=91, 3.0/774=36...(6) HB3 LYS 34 - HG2 GLU 37 far 0 78 0 - 3.4-6.3 HB VAL 63 - HG2 GLU 28 far 0 63 0 - 9.2-13.1 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 - 4.5-8.6 HG2 GLN 25 - HG2 GLU 28 far 0 83 0 - 5.2-9.5 Violated in 0 structures by 0.00 A. Peak 779 from cnoeabs.peaks (7.87, 2.23, 36.00 ppm; 4.91 A increased from 4.14 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 38 + HG2 GLU 37 OK 100 100 100 100 1.9-4.8 6241=100, 6231/773=85...(7) Violated in 0 structures by 0.00 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 2.8-3.4 6230=91, 773/1.8=62...(17) HE3 TRP 88 + HB ILE 91 OK 86 86 100 99 2.1-2.3 8998/2.1=55, 8993/3.2=30...(19) H LYS 36 - HG3 GLU 37 far 0 65 0 - 4.7-5.6 QD TYR 27 - HG3 GLU 37 far 0 93 0 - 7.6-9.2 Violated in 0 structures by 0.00 A. Peak 781 from cnoeabs.peaks (4.02, 2.38, 36.00 ppm; 3.95 A increased from 3.33 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 37 + HG3 GLU 37 OK 100 100 100 100 2.2-4.2 3.8=100 HA LEU 69 - HB ILE 91 far 0 70 0 - 4.5-5.1 HB THR 107 - HB ILE 91 far 0 96 0 - 8.7-9.1 Violated in 1 structures by 0.01 A. Peak 782 from cnoeabs.peaks (2.01, 2.38, 36.00 ppm; 3.10 A): 2 out of 8 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 2.4-2.9 3.0=100 HB3 LYS 34 - HG3 GLU 37 far 4 85 5 - 3.2-7.0 HB2 GLU 90 - HB ILE 91 far 0 88 0 - 5.2-6.2 HB2 PRO 33 - HG3 GLU 37 far 0 65 0 - 5.5-8.4 QE MET 59 - HB ILE 91 far 0 68 0 - 5.6-7.5 HB3 GLU 90 - HB ILE 91 far 0 94 0 - 6.3-6.8 HB2 GLN 111 - HB ILE 91 far 0 85 0 - 8.6-9.3 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 7 assignments used, quality = 1.00: * HB3 GLU 37 + HG3 GLU 37 OK 100 100 100 100 2.4-2.9 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 - 3.2-7.0 HB2 GLU 90 - HB ILE 91 far 0 83 0 - 5.2-6.2 QE MET 59 - HB ILE 91 far 0 75 0 - 5.6-7.5 HB3 GLU 90 - HB ILE 91 far 0 96 0 - 6.3-6.8 HB2 GLN 111 - HB ILE 91 far 0 89 0 - 8.6-9.3 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 - 5.1-7.5 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; 4.86 A increased from 4.32 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 38 + HG3 GLU 37 OK 100 100 100 100 3.6-4.8 6242=94, 6231/6230=86...(8) H ILE 83 - HB ILE 91 far 0 60 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 787 from cnoeabs.peaks (7.87, 4.17, 60.77 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: * H PHE 38 + HA PHE 38 OK 100 100 100 100 2.8-2.8 2.9=100 H TYR 119 - HA GLU 120 far 0 42 0 - 5.2-5.4 H ILE 83 - HA TRP 88 far 0 53 0 - 6.5-6.8 HD22 ASN 139 - HA TRP 88 far 0 62 0 - 9.4-11.0 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 10 assignments used, quality = 1.00: * HB2 PHE 38 + HA PHE 38 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 120 + HA GLU 120 OK 54 54 100 100 2.4-3.0 3.0=100 HB3 ASP 40 - HA PHE 38 far 0 71 0 - 5.2-5.8 HB3 TYR 70 - HA GLU 120 far 0 54 0 - 5.7-6.7 HE2 LYS 76 - HA TRP 88 far 0 48 0 - 5.7-7.2 HB3 CYS 121 - HA GLU 120 far 0 40 0 - 5.8-6.6 HB3 TYR 70 - HA PHE 38 far 0 100 0 - 8.1-9.2 HB3 MET 46 - HA GLU 120 far 0 51 0 - 9.4-11.9 HB2 ASN 84 - HA TRP 88 far 0 80 0 - 9.9-10.2 HB3 PHE 43 - HA PHE 38 far 0 89 0 - 9.9-10.3 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 5 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 2.6-2.7 3.0=100 HD2 ARG 124 - HA GLU 120 far 0 36 0 - 5.7-6.8 HD3 ARG 109 - HA TRP 88 far 0 70 0 - 8.4-10.8 HB3 PHE 38 - HA GLU 120 far 0 54 0 - 9.3-11.5 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 3.0-3.2 3.1=100 QD PHE 38 - HA GLU 120 far 0 53 0 - 6.8-8.1 QE PHE 43 - HA PHE 38 far 0 60 0 - 7.6-8.1 HD21 ASN 139 - HA TRP 88 far 0 70 0 - 9.5-11.5 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 4.9-5.0 4.7=100 QE PHE 38 - HA GLU 120 lone 6 53 100 10 5.3-6.4 4765=6, ~10760=2, 804/4007=1 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 - 6.5-6.9 H VAL 71 - HA GLU 120 far 0 30 0 - 8.5-9.0 H VAL 71 - HA PHE 38 far 0 68 0 - 9.3-10.1 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 3.8-4.1 6290=100, 3.8/903=49...(8) QD PHE 43 - HA PHE 38 far 0 63 0 - 7.7-8.0 H GLY 77 - HA TRP 88 far 0 72 0 - 9.7-10.3 H GLY 77 - HA GLU 120 far 0 41 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 796 from cnoeabs.peaks (2.77, 4.17, 60.77 ppm; 4.37 A): 2 out of 8 assignments used, quality = 0.97: * HB2 ASP 41 + HA PHE 38 OK 93 100 100 93 2.9-4.5 1.8/903=70, 3.8/6290=56...(5) HB3 ASP 41 + HA PHE 38 OK 55 65 100 84 3.0-4.6 3.8/6290=56, 903=43...(4) HB3 ASP 40 - HA PHE 38 far 0 87 0 - 5.2-5.8 HB3 TYR 119 - HA GLU 120 far 0 50 0 - 5.4-5.5 HE3 LYS 76 - HA TRP 88 far 0 84 0 - 5.6-7.9 HE2 LYS 76 - HA TRP 88 far 0 79 0 - 5.7-7.2 HB3 TYR 119 - HA PHE 38 far 0 97 0 - 8.4-9.0 HB3 PHE 43 - HA PHE 38 far 0 68 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 797 from cnoeabs.peaks (2.80, 4.17, 60.77 ppm; 4.88 A): 2 out of 5 assignments used, quality = 1.00: * HB3 ASP 41 + HA PHE 38 OK 100 100 100 100 3.0-4.6 903=100, 3.8/6290=68...(4) HB2 ASP 41 + HA PHE 38 OK 64 65 100 97 2.9-4.5 1.8/903=85, 3.8/6290=68...(5) HB3 TYR 119 - HA GLU 120 far 0 42 0 - 5.4-5.5 HB2 ASP 40 - HA PHE 38 far 0 63 0 - 6.6-7.0 HB3 TYR 119 - HA PHE 38 far 0 89 0 - 8.4-9.0 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 6 assignments used, quality = 1.00: * HA ARG 35 + HB2 PHE 38 OK 100 100 100 100 2.5-4.5 591=100, 9777/2.6=95...(12) HB3 LYS 34 + HB2 PHE 38 OK 55 68 100 80 4.2-5.4 ~8098=41, ~8098=32...(5) HA ARG 35 - HB3 TYR 70 far 0 74 0 - 8.7-10.0 HG2 PRO 118 - HB3 TYR 70 far 0 37 0 - 9.3-10.2 HB2 LEU 26 - HB2 PHE 38 far 0 92 0 - 9.3-11.6 HB2 PRO 33 - HB2 PHE 38 far 0 87 0 - 9.9-10.7 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 3 assignments used, quality = 1.00: * H PHE 38 + HB2 PHE 38 OK 100 100 100 100 2.2-2.8 3.2=100 H TYR 119 - HB3 TYR 70 far 0 59 0 - 7.7-8.6 H PHE 38 - HB3 TYR 70 far 0 74 0 - 9.3-10.7 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 7 assignments used, quality = 1.00: * HA PHE 38 + HB2 PHE 38 OK 100 100 100 100 2.3-3.0 3.0=100 HA PHE 67 + HB3 TYR 70 OK 41 45 100 92 3.8-4.8 8507/8504=46...(12) HA PHE 67 - HB2 PHE 38 poor 14 71 20 - 4.5-5.8 HA GLU 120 - HB3 TYR 70 far 0 72 0 - 5.7-6.7 HG1 THR 74 - HB3 TYR 70 far 0 73 0 - 6.2-6.5 HA PHE 38 - HB3 TYR 70 far 0 74 0 - 8.1-9.2 HA CYS 121 - HB3 TYR 70 far 0 59 0 - 9.9-11.1 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 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 TYR 70 far 0 74 0 - 7.0-8.6 HD2 ARG 124 - HB3 TYR 70 far 0 50 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 803 from cnoeabs.peaks (6.97, 2.73, 39.31 ppm; 4.20 A): 1 out of 4 assignments used, quality = 1.00: * QD PHE 38 + HB2 PHE 38 OK 100 100 100 100 2.3-2.4 2.6=100 QD PHE 38 - HB3 TYR 70 far 0 73 0 - 5.1-6.1 QE PHE 43 - HB2 PHE 38 far 0 60 0 - 7.3-8.5 QE PHE 43 - HB3 TYR 70 far 0 37 0 - 7.4-9.0 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 4.4-4.4 4.5=100 QE PHE 38 + HB3 TYR 70 OK 72 72 100 100 3.1-4.1 8490/6712=90...(10) 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 2.6-3.9 4.4=100 H VAL 71 + HB3 TYR 70 OK 43 43 100 100 3.5-4.0 4.4=100 H VAL 71 - HB2 PHE 38 far 0 68 0 - 7.6-8.3 H ASP 32 - HB2 PHE 38 far 0 97 0 - 7.7-9.6 H LEU 39 - HB3 TYR 70 far 0 74 0 - 8.4-9.5 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 3 assignments used, quality = 1.00: * HA ARG 35 + HB3 PHE 38 OK 100 100 100 100 2.6-4.7 592=100, 9777/2.6=95...(10) HB3 LYS 34 + HB3 PHE 38 OK 55 68 100 80 4.2-5.1 ~8098=41, ~8098=32...(5) HB2 LEU 26 - HB3 PHE 38 far 0 92 0 - 9.2-12.0 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 1 assignment used, quality = 1.00: * H PHE 38 + HB3 PHE 38 OK 100 100 100 100 2.3-3.0 3.2=100 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 3 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 far 0 71 0 - 5.0-6.0 HA GLU 120 - HB3 PHE 38 far 0 99 0 - 9.3-11.5 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 ASP 40 - HB3 PHE 38 far 0 71 0 - 6.5-7.6 HB3 TYR 70 - HB3 PHE 38 far 0 100 0 - 7.0-8.6 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 2.3-2.4 2.6=100 QE PHE 43 - HB3 PHE 38 far 0 60 0 - 7.3-8.8 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 4.4-4.4 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 2.5-4.0 4.4=100 H VAL 71 - HB3 PHE 38 far 0 68 0 - 7.5-8.5 H ASP 32 - HB3 PHE 38 far 0 97 0 - 8.1-9.8 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 - 9.2-9.9 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): 2 out of 6 assignments used, quality = 1.00: * HB2 LEU 39 + HA LEU 39 OK 100 100 100 100 3.0-3.0 3.0=100 QD2 LEU 116 + HA LEU 39 OK 38 63 100 60 4.7-5.0 10692=33, 9392/11062=21...(5) QD1 LEU 29 - HA LEU 39 far 0 85 0 - 5.8-6.4 QD1 LEU 116 - HA LEU 39 far 0 98 0 - 6.3-6.8 HG3 ARG 35 - HA LEU 39 far 0 83 0 - 6.4-8.3 QD2 LEU 69 - HA LEU 39 far 0 60 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 819 from cnoeabs.peaks (1.38, 3.14, 57.29 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 39 + HA LEU 39 OK 100 100 100 100 2.4-2.6 3.0=100 HG LEU 116 - HA LEU 39 far 0 68 0 - 7.5-8.0 HB2 ARG 35 - HA LEU 39 far 0 63 0 - 8.0-8.7 HB2 LEU 69 - HA LEU 39 far 0 99 0 - 9.5-9.9 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): 1 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...(14) QD2 LEU 66 - HA LEU 39 far 0 100 0 - 4.4-6.7 HB3 LEU 116 - HA LEU 39 far 0 97 0 - 8.3-8.8 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 3.3-3.8 3.8/6304=90...(7) 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 3.0-3.0 3.0=100 HB2 TYR 70 - HB2 LEU 39 far 0 99 0 - 9.4-11.3 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 3 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 - 5.9-7.0 HG LEU 116 - HB2 LEU 39 far 0 68 0 - 10.0-10.6 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 3 assignments used, quality = 1.00: * HG LEU 39 + HB2 LEU 39 OK 100 100 100 100 2.4-2.5 3.0=100 HB3 ARG 35 + HB2 LEU 39 OK 60 100 60 100 5.2-7.1 ~8111=54, ~10977=53...(32) HB3 LYS 24 - HB2 LEU 39 far 0 71 0 - 10.0-12.0 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 2.2-2.4 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): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 39 + HB2 LEU 39 OK 100 100 100 100 3.2-3.2 3.2=100 QD2 LEU 66 - HB2 LEU 39 far 0 100 0 - 5.7-7.3 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 2 assignments used, quality = 1.00: * H LEU 39 + HB3 LEU 39 OK 100 100 100 100 3.6-3.6 3.3=100 H GLN 25 - HB3 LEU 39 far 0 100 0 - 9.7-10.4 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 2.4-2.6 3.0=100 HB2 TYR 70 - HB3 LEU 39 far 0 99 0 - 9.0-11.0 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 QD1 LEU 29 - HB3 LEU 39 far 0 85 0 - 5.3-6.0 HG3 ARG 35 - HB3 LEU 39 far 0 83 0 - 5.4-7.5 QD2 LEU 116 - HB3 LEU 39 far 0 63 0 - 6.0-6.6 QD1 LEU 116 - HB3 LEU 39 far 0 98 0 - 7.4-8.0 QD2 LEU 69 - HB3 LEU 39 far 0 60 0 - 9.4-10.1 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 2 assignments used, quality = 1.00: * HG LEU 39 + HB3 LEU 39 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 ARG 35 + HB3 LEU 39 OK 45 100 45 100 6.5-8.3 ~8111=73, ~10977=72...(31) 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 2.3-2.4 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 2 assignments used, quality = 1.00: * QD2 LEU 39 + HB3 LEU 39 OK 100 100 100 100 2.2-2.4 3.2=100 QD2 LEU 66 + HB3 LEU 39 OK 24 100 25 97 4.3-6.2 ~11496=29, ~11497=27...(24) 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 3.1-3.6 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 6 assignments used, quality = 1.00: * H LEU 39 + HG LEU 39 OK 100 100 100 100 2.1-2.6 4.7=100 H VAL 71 - HG LEU 72 far 0 32 0 - 6.8-6.9 H ASP 32 - HG LEU 39 far 0 97 0 - 8.0-8.6 H VAL 71 - HG LEU 39 far 0 68 0 - 8.5-9.2 H VAL 71 - HG LEU 95 far 0 39 0 - 8.6-8.8 H LEU 64 - HG LEU 95 far 0 51 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 846 from cnoeabs.peaks (3.14, 1.77, 26.52 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 39 + HG LEU 39 OK 100 100 100 100 3.0-3.1 3.7=100 HB2 TYR 70 - HG LEU 39 far 0 99 0 - 7.3-9.3 HB2 TYR 70 - HG LEU 72 far 0 56 0 - 9.2-10.2 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 12 assignments used, quality = 1.00: * HB2 LEU 39 + HG LEU 39 OK 100 100 100 100 2.4-2.5 3.0=100 QD1 LEU 29 + HG LEU 39 OK 75 85 100 88 3.7-4.4 ~11064=44, 863/2.1=41...(12) HG3 ARG 35 + HG LEU 39 OK 45 83 55 99 3.3-5.3 ~8111=54, 1.8/614=41...(22) QD2 LEU 69 - HG LEU 95 far 0 34 0 - 5.7-6.0 QD2 LEU 116 - HG LEU 39 far 0 63 0 - 5.9-6.3 QD1 LEU 116 - HG LEU 39 far 0 98 0 - 6.6-7.3 QD1 LEU 29 - HG LEU 95 far 0 51 0 - 7.0-7.6 QD2 LEU 69 - HG LEU 72 far 0 28 0 - 7.7-8.0 QD1 LEU 116 - HG LEU 95 far 0 64 0 - 7.9-8.1 QD1 LEU 116 - HG LEU 72 far 0 54 0 - 8.3-8.7 QD1 LEU 29 - HG LEU 72 far 0 42 0 - 8.7-9.4 QD2 LEU 69 - HG LEU 39 far 0 60 0 - 9.0-9.5 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 3.0-3.0 3.0=100 HB2 LEU 69 + HG LEU 95 OK 66 66 100 100 5.8-6.2 9073/2.1=100, ~8733=78...(25) HB2 ARG 35 + HG LEU 39 OK 63 63 100 100 5.2-5.9 ~8111=74, ~8100=60...(27) HB2 LEU 69 - HG LEU 72 far 0 55 0 - 7.6-8.0 HG LEU 116 - HG LEU 39 far 0 68 0 - 8.7-9.3 HB2 LEU 69 - HG LEU 39 far 0 99 0 - 8.9-9.4 HB VAL 82 - HG LEU 72 far 0 56 0 - 9.5-10.0 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 1 assignment used, quality = 1.00: * QD1 LEU 39 + HG LEU 39 OK 100 100 100 100 2.1-2.1 2.1=100 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 5 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 0 100 0 - 5.3-6.4 QD2 LEU 66 - HG LEU 95 far 0 68 0 - 7.8-10.2 HB3 LEU 116 - HG LEU 39 far 0 97 0 - 9.7-10.2 QD2 LEU 39 - HG LEU 95 far 0 68 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 852 from cnoeabs.peaks (8.57, 1.77, 26.52 ppm; 4.40 A increased from 3.91 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 40 + HG LEU 39 OK 100 100 100 100 4.1-4.5 6279/3.0=75...(10) H LEU 72 + HG LEU 72 OK 56 56 100 100 4.1-4.2 2141/2.1=94, 6747/3.0=83...(38) H LEU 72 - HG LEU 95 far 0 67 0 - 7.1-7.4 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 3.4-3.7 4.3=100 H GLN 25 - QD1 LEU 39 far 0 100 0 - 6.5-6.9 H ASP 32 - QD1 LEU 39 far 0 97 0 - 6.7-7.2 H VAL 71 - QD1 LEU 39 far 0 68 0 - 8.2-8.8 H LEU 64 - QD1 LEU 39 far 0 85 0 - 8.3-9.2 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 - 7.4-9.3 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 2.2-2.4 3.2=100 QD1 LEU 29 + QD1 LEU 39 OK 83 85 100 98 2.2-3.0 2.1/11064=50, 863/2.1=36...(23) HG3 ARG 35 + QD1 LEU 39 OK 81 83 100 98 2.1-3.8 1.8/8111=67...(25) QD2 LEU 116 - QD1 LEU 39 far 0 63 0 - 5.8-6.1 QD1 LEU 116 - QD1 LEU 39 far 0 98 0 - 6.3-6.7 QD2 LEU 69 - QD1 LEU 39 far 0 60 0 - 7.6-8.1 Violated in 0 structures by 0.00 A. Peak 856 from cnoeabs.peaks (1.38, 0.02, 26.33 ppm; 4.19 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 39 + QD1 LEU 39 OK 100 100 100 100 2.3-2.4 3.2=100 HB2 ARG 35 - QD1 LEU 39 far 6 63 10 - 4.0-5.0 HB2 LEU 69 - QD1 LEU 39 far 0 99 0 - 7.6-8.1 HG LEU 116 - QD1 LEU 39 far 0 68 0 - 7.8-8.4 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 5 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 64 100 65 99 3.2-4.9 2.9/8111=58...(27) HB3 LYS 24 - QD1 LEU 39 far 0 71 0 - 7.1-8.5 HD3 LYS 34 - QD1 LEU 39 far 0 83 0 - 9.5-10.2 HG2 PRO 57 - QD1 LEU 39 far 0 97 0 - 9.6-10.9 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): 1 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 far 0 100 0 - 4.2-4.8 HB3 LEU 116 - QD1 LEU 39 far 0 97 0 - 9.3-9.7 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 4.2-4.4 6281=100, 6279/3.2=90...(13) H LEU 72 - QD1 LEU 39 far 0 100 0 - 10.0-10.6 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 3.3-3.6 6268=100, 6266/2.1=75...(11) H VAL 71 - QD2 LEU 39 far 0 68 0 - 6.5-7.1 H LEU 64 - QD2 LEU 39 far 0 85 0 - 7.9-8.6 H ASP 32 - QD2 LEU 39 far 0 97 0 - 8.1-8.8 H GLN 25 - QD2 LEU 39 far 0 100 0 - 8.2-8.7 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 1.9-2.2 822=79, 2.9/6268=54...(14) HB2 TYR 70 - QD2 LEU 39 far 0 99 0 - 5.2-7.1 Violated in 0 structures by 0.00 A. Peak 863 from cnoeabs.peaks (0.98, 0.67, 22.21 ppm; 3.36 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 39 + QD2 LEU 39 OK 100 100 100 100 3.2-3.2 3.2=100 QD1 LEU 29 + QD2 LEU 39 OK 80 85 100 94 2.9-3.4 863=31, 8407/6652=27...(20) QD2 LEU 116 - QD2 LEU 39 far 0 63 0 - 3.7-3.9 HG3 ARG 35 - QD2 LEU 39 far 0 83 0 - 4.1-5.9 QD1 LEU 116 - QD2 LEU 39 far 0 98 0 - 4.4-4.8 QD2 LEU 69 - QD2 LEU 39 far 0 60 0 - 6.1-6.5 QG2 THR 51 - QD2 LEU 39 far 0 81 0 - 9.2-9.7 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 2.2-2.4 3.2=100 HG LEU 116 - QD2 LEU 39 far 0 68 0 - 5.6-6.0 HB2 ARG 35 - QD2 LEU 39 far 0 63 0 - 6.0-6.7 HB2 LEU 69 - QD2 LEU 39 far 0 99 0 - 6.0-6.5 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 6 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 - 4.9-6.4 HG2 PRO 57 - QD2 LEU 39 far 0 97 0 - 8.1-9.4 HB3 LYS 24 - QD2 LEU 39 far 0 71 0 - 9.4-10.6 HD3 LYS 34 - QD2 LEU 39 far 0 83 0 - 9.7-10.3 HG LEU 95 - QD2 LEU 39 far 0 93 0 - 9.9-10.3 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 2 assignments used, quality = 1.00: * HB2 ASP 40 + HA ASP 40 OK 100 100 100 100 2.4-2.6 3.0=100 HB3 ASP 41 - HA ASP 40 far 0 63 0 - 5.9-6.6 Violated in 0 structures by 0.00 A. Peak 872 from cnoeabs.peaks (2.75, 4.42, 57.18 ppm; 3.98 A): 1 out of 4 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 far 0 99 0 - 4.8-5.4 HB2 ASP 41 - HA ASP 40 far 0 87 0 - 5.6-5.8 HB2 PHE 38 - HA ASP 40 far 0 71 0 - 7.7-8.6 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 3.6-3.6 3.6=100 QD PHE 43 + HA ASP 40 OK 42 63 100 67 2.7-3.6 2.7/875=41, 5.0/6340=21...(6) 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 2 assignments used, quality = 0.84: * HB2 PHE 43 + HA ASP 40 OK 84 100 100 84 3.2-3.8 4.5/6340=43, 2.7/873=27...(8) HB3 TYR 115 - HA ASP 40 far 0 100 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 876 from cnoeabs.peaks (2.74, 4.42, 57.18 ppm; 3.95 A): 1 out of 5 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 far 0 100 0 - 4.8-5.4 HB2 ASP 41 - HA ASP 40 far 0 68 0 - 5.6-5.8 HB2 PHE 38 - HA ASP 40 far 0 89 0 - 7.7-8.6 HB3 MET 46 - HA ASP 40 far 0 71 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 877 from cnoeabs.peaks (4.02, 2.83, 39.41 ppm; 4.45 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 37 + HB2 ASP 40 OK 100 100 100 100 3.4-4.2 757=100, 758/1.8=78...(10) HB3 SER 138 - HB2 ASN 139 far 0 54 0 - 4.9-5.5 HB2 SER 138 - HB2 ASN 139 far 0 54 0 - 5.0-5.4 HB2 SER 103 - HB2 ASN 139 far 0 77 0 - 9.4-12.1 HA LYS 114 - HB3 ASN 54 far 0 65 0 - 9.6-12.6 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 2.3-2.7 3.3=100 H LYS 85 - HB2 ASN 139 far 0 73 0 - 9.0-9.4 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 4 assignments used, quality = 1.00: * HA ASP 40 + HB2 ASP 40 OK 100 100 100 100 2.4-2.6 3.0=100 HA ASN 84 - HB2 ASN 139 far 0 77 0 - 6.3-6.7 HA PRO 57 - HB3 ASN 54 far 0 79 0 - 8.6-10.8 HA PRO 33 - HB2 ASP 40 far 0 93 0 - 9.5-10.5 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 9 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 - 5.6-6.2 HE2 LYS 114 - HB3 ASN 54 far 0 89 0 - 6.2-11.0 HB3 ASP 137 - HB2 ASN 139 far 0 78 0 - 6.5-6.9 HB2 PHE 38 - HB2 ASP 40 far 0 71 0 - 7.2-8.3 HB3 PHE 43 - HB2 ASP 40 far 0 99 0 - 7.2-7.8 HB3 PHE 43 - HB3 ASN 54 far 0 87 0 - 7.9-9.4 HB3 ASN 84 - HB2 ASN 139 far 0 46 0 - 8.9-9.3 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 2 assignments used, quality = 1.00: * HA GLU 37 + HB3 ASP 40 OK 100 100 100 100 2.5-3.2 757/1.8=96, 758=88...(11) HA LYS 114 - HB2 ASN 54 far 0 65 0 - 9.7-13.8 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 2.4-2.8 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 3 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 - 9.3-10.5 HA PRO 57 - HB2 ASN 54 far 0 79 0 - 9.4-11.9 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 - 4.7-5.7 HE3 LYS 114 - HB2 ASN 54 far 0 88 0 - 7.9-11.8 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 - 6.4-6.7 H ARG 49 - HA ASP 41 far 0 99 0 - 9.9-10.9 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): 2 out of 6 assignments used, quality = 1.00: * HB2 ASP 41 + HA ASP 41 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 ASP 41 + HA ASP 41 OK 65 65 100 100 2.5-3.0 3.0=100 HB3 ASP 40 - HA ASP 41 far 0 87 0 - 4.0-4.5 HB3 PHE 43 - HA ASP 41 far 0 68 0 - 7.1-7.3 HB3 TYR 119 - HA ASP 41 far 0 97 0 - 8.3-9.4 HG3 GLN 111 - HA SER 103 far 0 68 0 - 9.5-10.6 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 6 assignments used, quality = 1.00: * HB3 ASP 41 + HA ASP 41 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 ASP 41 + HA ASP 41 OK 65 65 100 100 2.5-3.0 3.0=100 HB2 ASP 40 - HA ASP 41 far 0 63 0 - 5.5-5.6 HB3 TYR 119 - HA ASP 41 far 0 89 0 - 8.3-9.4 HB3 ASN 139 - HA SER 103 far 0 70 0 - 8.7-11.0 HG3 GLN 111 - HA SER 103 far 0 54 0 - 9.5-10.6 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 3.7-3.9 6341=50, 6342/3.6=44...(12) H THR 110 - HA SER 103 far 0 69 0 - 8.9-9.4 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 = 0.89: * HB2 SER 44 + HA ASP 41 OK 85 100 100 85 2.5-3.1 3.9/894=44, 10730/2.9=35...(8) HB3 SER 44 + HA ASP 41 OK 29 100 35 82 3.3-4.7 3.9/894=44, ~10730=27...(10) HA PHE 38 - HA ASP 41 far 0 98 0 - 5.7-6.1 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 = 0.89: HB2 SER 44 + HA ASP 41 OK 85 100 100 85 2.5-3.1 3.9/894=44, 10730/2.9=35...(8) * HB3 SER 44 + HA ASP 41 OK 29 100 35 82 3.3-4.7 3.9/894=44, ~10730=27...(10) HA PHE 38 - HA ASP 41 far 0 98 0 - 5.7-6.1 Violated in 0 structures by 0.00 A. Peak 897 from cnoeabs.peaks (4.17, 2.77, 41.76 ppm; 5.29 A): 4 out of 11 assignments used, quality = 1.00: * HA PHE 38 + HB2 ASP 41 OK 97 100 100 97 2.9-4.5 6290/3.8=76, 796=63...(5) HA LYS 76 + HE3 LYS 76 OK 76 76 100 100 2.3-4.6 2296/3.0=85, 2307/3.0=84...(26) HB2 SER 44 + HB2 ASP 41 OK 66 98 70 96 5.0-5.8 895/3.0=64, 10730/3.8=58...(8) HA LYS 76 + HE2 LYS 76 OK 65 65 100 100 3.7-4.6 2296/3.0=85, 2307/3.0=84...(28) HA TRP 88 - HE3 LYS 76 far 0 92 0 - 5.6-7.9 HA TRP 88 - HE2 LYS 76 far 0 80 0 - 5.7-7.2 HB3 SER 44 - HB2 ASP 41 far 0 98 0 - 5.8-7.6 HA PHE 43 - HB2 ASP 41 far 0 60 0 - 7.8-8.7 HG1 THR 74 - HE2 LYS 76 far 0 80 0 - 7.9-9.4 HG1 THR 74 - HE3 LYS 76 far 0 92 0 - 8.7-10.0 HA PHE 67 - HB2 ASP 41 far 0 71 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 898 from cnoeabs.peaks (7.38, 2.77, 41.76 ppm; 4.15 A): 1 out of 6 assignments used, quality = 1.00: * H ASP 41 + HB2 ASP 41 OK 100 100 100 100 2.2-2.5 3.8=100 H LYS 114 - HE2 LYS 114 poor 18 73 25 - 4.2-5.8 H GLY 77 - HE3 LYS 76 far 0 75 0 - 5.3-7.4 H GLY 77 - HE2 LYS 76 far 0 63 0 - 6.8-7.3 QD PHE 43 - HB2 ASP 41 far 0 63 0 - 7.1-7.9 QD PHE 43 - HE2 LYS 114 far 0 40 0 - 9.9-11.3 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 3 assignments used, quality = 1.00: * HA ASP 41 + HB2 ASP 41 OK 100 100 100 100 2.5-3.0 3.0=100 HA SER 44 - HB2 ASP 41 far 0 97 0 - 7.9-8.3 HA ILE 58 - HE2 LYS 114 far 0 42 0 - 9.8-13.2 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 5 assignments used, quality = 0.97: * HA PHE 38 + HB3 ASP 41 OK 96 100 100 96 3.0-4.6 6290/3.8=70, 797=61...(4) HB2 SER 44 + HB3 ASP 41 OK 33 98 35 95 4.9-5.8 896/3.0=60, 10730/3.8=52...(8) HB3 SER 44 - HB3 ASP 41 far 0 98 0 - 6.2-7.5 HA PHE 43 - HB3 ASP 41 far 0 60 0 - 7.7-8.1 HA PHE 67 - HB3 ASP 41 far 0 71 0 - 9.3-10.9 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 2.6-3.6 3.8=100 QD PHE 43 - HB3 ASP 41 far 0 63 0 - 7.1-7.9 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 2.5-3.0 3.0=100 HA SER 44 - HB3 ASP 41 far 0 97 0 - 7.6-8.2 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 2.5-3.7 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 2.8-2.8 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 2.3-2.4 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 3.0-3.0 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 3.1-3.4 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 2.2-2.4 947=100, 6329/3.6=36...(16) 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 4.0-4.0 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 3.6-3.6 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, 3.2/6343=78...(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 = 0.94: * HB2 PHE 45 + HA LEU 42 OK 94 100 100 94 2.1-2.7 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 2.7-2.9 3.8=100 H LEU 69 - HB2 LEU 42 far 0 100 0 - 9.9-10.3 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 2 assignments used, quality = 1.00: * HA LEU 42 + HB2 LEU 42 OK 100 100 100 100 2.3-2.4 3.0=100 HB3 PHE 45 + HB2 LEU 42 OK 92 92 100 100 5.6-6.2 ~918=90, ~918=84...(14) 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 - 9.6-10.8 QD1 LEU 64 - HB2 LEU 42 far 0 98 0 - 9.9-11.2 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 1 assignment used, quality = 1.00: * HG LEU 42 + HB2 LEU 42 OK 100 100 100 100 3.0-3.0 3.0=100 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 2.2-2.4 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 2.4-2.6 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 2.5-2.6 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 3.2-3.2 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 2.1-2.3 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 2 assignments used, quality = 1.00: * H LEU 42 + HG LEU 42 OK 100 100 100 100 4.1-4.4 6314=93, 3.8/934=78...(9) H LEU 69 + QD1 LEU 95 OK 99 99 100 100 3.6-4.2 8466/2.1=93, 2.9/9066=70...(13) 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 3.1-3.4 3.7=100 HB3 PHE 45 + HG LEU 42 OK 92 92 100 100 6.1-6.8 ~8161=92, ~8161=89...(6) HD2 PRO 98 + QD1 LEU 95 OK 76 77 100 99 5.7-6.6 4.8/10096=90...(5) HB2 TYR 117 - HG LEU 42 far 0 100 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 941 from cnoeabs.peaks (0.87, 0.81, 26.98 ppm; 2.54 A): 4 out of 9 assignments used, quality = 1.00: * HB3 LEU 42 + HG LEU 42 OK 94 100 100 94 2.5-2.6 934=87, 3.8/6314=15...(7) QD1 LEU 97 + QD1 LEU 95 OK 87 94 100 92 1.7-2.0 3228=24, 9017/9067=21...(27) QD2 LEU 97 + QD1 LEU 95 OK 66 77 100 86 2.1-2.8 3.1/10096=21...(23) QD1 LEU 64 + QD1 LEU 95 OK 23 97 100 24 1.8-2.0 5.0/11417=6, 3.9/10093=6...(6) QD1 ILE 101 - QD1 LEU 95 far 0 87 0 - 4.7-5.1 QG2 ILE 56 - QD1 LEU 95 far 0 99 0 - 6.1-6.7 QG2 ILE 101 - QD1 LEU 95 far 0 92 0 - 6.4-7.0 QG2 ILE 56 - HG LEU 42 far 0 100 0 - 8.0-9.5 QD1 LEU 64 - HG LEU 42 far 0 98 0 - 9.4-10.7 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 - 9.5-9.8 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 far 0 91 0 - 5.5-5.7 QD2 LEU 42 - QD1 LEU 95 far 0 100 0 - 8.1-8.6 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 4.2-4.3 4.4=100 H LEU 69 - QD1 LEU 42 far 0 100 0 - 8.1-8.6 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 2.2-2.4 914=86, 3.6/6329=32...(16) HB3 PHE 45 - QD1 LEU 42 far 0 92 0 - 4.6-5.2 HB2 TYR 117 - QD1 LEU 42 far 0 100 0 - 6.0-6.4 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 2.2-2.4 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 3 assignments used, quality = 1.00: * HB3 LEU 42 + QD1 LEU 42 OK 100 100 100 100 3.2-3.2 3.2=100 QG2 ILE 56 - QD1 LEU 42 far 0 100 0 - 7.5-8.8 QD1 LEU 64 - QD1 LEU 42 far 0 98 0 - 7.8-8.8 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 QD1 LEU 95 - QD1 LEU 42 far 0 100 0 - 9.5-9.8 QD2 LEU 126 - QD1 LEU 42 far 0 71 0 - 9.8-10.9 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 2.0-2.1 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): 1 out of 3 assignments used, quality = 1.00: * HA LEU 42 + QD2 LEU 42 OK 100 100 100 100 4.0-4.0 3.8=100 HB3 PHE 45 - QD2 LEU 42 far 0 92 0 - 6.7-7.2 HB2 TYR 117 - QD2 LEU 42 far 0 100 0 - 7.5-8.1 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 2.4-2.6 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 4 assignments used, quality = 1.00: * HB3 LEU 42 + QD2 LEU 42 OK 100 100 100 100 2.1-2.3 3.1=100 QG2 ILE 56 - QD2 LEU 42 far 0 100 0 - 5.8-6.9 QD1 LEU 64 - QD2 LEU 42 far 0 98 0 - 6.3-7.4 QD1 LEU 97 - QD2 LEU 42 far 0 96 0 - 9.6-10.4 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 2 assignments used, quality = 1.00: * HG LEU 42 + QD2 LEU 42 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 95 - QD2 LEU 42 far 0 100 0 - 8.1-8.6 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 2.0-2.1 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 2.7-2.8 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 3 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 50 100 70 71 5.0-8.2 5569/3.1=28...(6) HB2 PHE 43 - HA PHE 45 far 0 57 0 - 7.3-7.6 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 9 assignments used, quality = 1.00: * HB3 PHE 43 + HA PHE 43 OK 100 100 100 100 2.4-2.5 3.0=100 HB3 MET 46 + HA PHE 43 OK 56 71 80 99 4.5-5.5 1.8/971=83, 4.2/10486=58...(13) HB3 MET 46 - HA PHE 45 far 0 33 0 - 5.9-6.6 HB2 ASP 41 - HA PHE 45 far 0 32 0 - 7.2-7.7 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 - 8.3-8.6 HB2 ASN 54 - HA PHE 43 far 0 100 0 - 8.4-10.8 HB3 ASP 40 - HA PHE 45 far 0 54 0 - 9.5-9.8 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 2.0-2.1 3.1=100 H ASP 41 - HA PHE 43 far 0 65 0 - 7.2-7.3 QD PHE 43 - HA PHE 45 far 0 57 0 - 7.7-8.1 H ASP 41 - HA PHE 45 far 0 30 0 - 7.9-8.2 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 3.4-3.9 6355/3.6=65, 4.0/971=56...(20) 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 24 26 100 95 3.8-4.2 4.9/10671=39...(13) H LYS 48 - HA PHE 43 far 0 57 0 - 6.6-7.1 H LEU 108 - HA ILE 101 far 0 43 0 - 9.2-9.7 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 3.5-4.9 1084/10486=93...(14) HB2 MET 46 + HA PHE 45 OK 56 57 100 99 5.9-6.6 ~8172=68, ~10682=65...(7) Violated in 0 structures by 0.00 A. Peak 972 from cnoeabs.peaks (2.72, 4.20, 61.03 ppm; 5.19 A): 2 out of 6 assignments used, quality = 1.00: * HB3 MET 46 + HA PHE 43 OK 100 100 100 100 4.5-5.5 1.8/971=86...(14) HB3 PHE 43 + HA PHE 43 OK 71 71 100 100 2.4-2.5 3.0=100 HB3 TYR 115 - HA PHE 43 poor 13 57 40 56 5.0-8.2 1085/10486=20...(7) HB3 MET 46 - HA PHE 45 far 0 57 0 - 5.9-6.6 HB3 PHE 43 - HA PHE 45 far 0 33 0 - 7.7-8.2 HB2 ASN 54 - HA PHE 43 far 0 60 0 - 8.4-10.8 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 6 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 - 6.0-6.6 HB2 ASP 41 - HB2 PHE 43 far 0 68 0 - 7.1-7.7 HB3 MET 46 - HB2 PHE 43 far 0 71 0 - 7.3-8.3 HB2 ASN 54 - HB2 PHE 43 far 0 100 0 - 8.5-11.3 HB2 PHE 38 - HB2 PHE 43 far 0 89 0 - 9.4-10.6 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 2.4-2.5 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 - 9.9-10.3 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 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 - 6.4-10.0 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 2.3-2.7 3.0=100 * HB2 SER 44 + HA SER 44 OK 100 100 100 100 3.0-3.0 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 2.3-2.7 3.0=100 HB2 SER 44 + HA SER 44 OK 100 100 100 100 3.0-3.0 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 3.3-3.6 6395=100, 6434/6430=59...(11) H THR 51 - HA SER 44 far 0 76 0 - 7.5-8.4 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 3 assignments used, quality = 1.00: * HB2 GLN 47 + HA SER 44 OK 99 100 100 99 3.2-4.2 1099=66, 1.8/1109=55...(13) HB3 GLN 47 + HA SER 44 OK 77 78 100 99 2.0-2.7 1.8/1099=60, 4.0/6395=50...(13) HG2 MET 46 - HA SER 44 far 0 57 0 - 5.1-5.7 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 2.0-2.7 1109=90, 1.8/1099=80...(14) HB2 GLN 47 + HA SER 44 OK 78 78 100 100 3.2-4.2 1.8/1109=75, 1099=68...(12) Violated in 0 structures by 0.00 A. Peak 999 from cnoeabs.peaks (4.46, 4.16, 62.87 ppm; 3.60 A): 3 out of 4 assignments used, quality = 1.00: HA SER 44 + HB3 SER 44 OK 97 97 100 100 2.3-2.7 3.0=100 HA SER 44 + HB2 SER 44 OK 97 97 100 100 3.0-3.0 3.0=100 * HA ASP 41 + HB2 SER 44 OK 91 100 100 91 2.5-3.1 895=59, 894/3.9=38...(8) HA ASP 41 - HB3 SER 44 far 5 100 5 - 3.3-4.7 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 96 100 100 96 2.3-2.9 3.9=69, 6353/1.8=37...(14) H SER 44 + HB3 SER 44 OK 94 100 100 94 2.2-3.6 3.9=69, 6353/1.8=38...(10) Violated in 0 structures by 0.00 A. Peak 1001 from cnoeabs.peaks (4.47, 4.16, 62.87 ppm; 3.60 A): 3 out of 4 assignments used, quality = 1.00: HA SER 44 + HB3 SER 44 OK 100 100 100 100 2.3-2.7 3.0=100 * HA SER 44 + HB2 SER 44 OK 100 100 100 100 3.0-3.0 3.0=100 HA ASP 41 + HB2 SER 44 OK 88 97 100 90 2.5-3.1 895=57, 894/3.9=36...(8) HA ASP 41 - HB3 SER 44 far 5 97 5 - 3.3-4.7 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 2.5-3.1 4.6=61, 6363/1.8=35...(12) H PHE 45 + HB3 SER 44 OK 90 100 95 95 3.5-4.2 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): 3 out of 4 assignments used, quality = 1.00: HA SER 44 + HB3 SER 44 OK 97 97 100 100 2.3-2.7 3.0=100 HA SER 44 + HB2 SER 44 OK 97 97 100 100 3.0-3.0 3.0=100 HA ASP 41 + HB2 SER 44 OK 91 100 100 91 2.5-3.1 895=59, 894/3.9=38...(8) ! HA ASP 41 - HB3 SER 44 far 5 100 5 - 3.3-4.7 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 96 100 100 96 2.3-2.9 3.9=69, 6353/1.8=37...(14) * H SER 44 + HB3 SER 44 OK 94 100 100 94 2.2-3.6 3.9=69, 6353/1.8=38...(10) Violated in 0 structures by 0.00 A. Peak 1007 from cnoeabs.peaks (4.47, 4.16, 62.87 ppm; 3.60 A): 3 out of 4 assignments used, quality = 1.00: * HA SER 44 + HB3 SER 44 OK 100 100 100 100 2.3-2.7 3.0=100 HA SER 44 + HB2 SER 44 OK 100 100 100 100 3.0-3.0 3.0=100 HA ASP 41 + HB2 SER 44 OK 88 97 100 90 2.5-3.1 895=57, 894/3.9=36...(8) HA ASP 41 - HB3 SER 44 far 5 97 5 - 3.3-4.7 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 2.5-3.1 4.6=61, 6363/1.8=35...(12) * H PHE 45 + HB3 SER 44 OK 90 100 95 95 3.5-4.2 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): 1 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 far 0 57 0 - 4.0-4.7 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 - 4.9-5.3 HD3 PRO 52 - HA PHE 43 far 0 38 0 - 7.5-8.4 HD3 PRO 52 - HA PHE 45 far 0 78 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 1014 from cnoeabs.peaks (3.46, 4.22, 60.96 ppm; 3.89 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PHE 45 + HA PHE 45 OK 100 100 100 100 2.3-2.3 3.0=100 HA LEU 42 - HA PHE 43 far 0 48 0 - 4.8-4.8 HA LEU 42 - HA PHE 45 far 0 93 0 - 5.0-5.6 HB3 PHE 45 - HA PHE 43 far 0 57 0 - 6.5-6.9 HB2 TYR 117 - HA PHE 43 far 0 51 0 - 9.9-11.0 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 2.8-3.1 3.1=100 QD PHE 45 - HA PHE 43 far 0 54 0 - 4.8-5.5 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 3.4-3.9 6355/3.6=49, 6379=35...(20) H LYS 48 + HA PHE 45 OK 55 57 100 96 3.8-4.2 3.8/1020=53, 6431=37...(13) H LYS 48 - HA PHE 43 far 0 26 0 - 6.6-7.1 H LEU 108 - HA ILE 101 far 0 63 0 - 9.2-9.7 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 3.8-4.2 6431=86, 6443/1020=61...(13) 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 97 3.4-3.9 6355/3.6=28, 5.1/9187=27...(19) H LYS 48 - HA PHE 43 far 0 57 0 - 6.6-7.1 H LEU 108 - HA ILE 101 far 0 99 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 1020 from cnoeabs.peaks (1.87, 4.22, 60.96 ppm; 4.21 A increased from 3.74 A): 1 out of 3 assignments used, quality = 0.92: HB3 LYS 48 + HA PHE 45 OK 92 99 95 97 3.6-5.3 6443/6431=54, 1148=51...(9) ! HB2 LYS 48 - HA PHE 45 far 0 100 0 - 5.1-5.7 HB3 LYS 48 - HA PHE 43 far 0 55 0 - 8.5-9.4 Violated in 2 structures by 0.06 A. Peak 1021 from cnoeabs.peaks (1.87, 4.22, 60.96 ppm; 3.77 A): 2 out of 4 assignments used, quality = 0.85: HB ILE 101 + HA ILE 101 OK 65 65 100 100 3.0-3.0 3.0=100 * HB3 LYS 48 + HA PHE 45 OK 56 100 60 94 3.6-5.3 1148=48, 6444/6431=43...(8) HB2 LYS 48 - HA PHE 45 far 0 99 0 - 5.1-5.7 HB3 LYS 48 - HA PHE 43 far 0 57 0 - 8.5-9.4 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 2.1-2.7 918=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 - 9.8-10.5 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): 1 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 far 0 83 0 - 4.9-5.3 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 98 2.1-2.7 918=86, 10746/2.4=32...(9) HB2 TYR 117 - HB2 PHE 45 far 0 96 0 - 9.8-10.5 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 2.3-2.4 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 2.9-3.1 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 2.3-2.3 3.0=100 HA PHE 43 - HB3 PHE 45 far 0 83 0 - 6.5-6.9 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 2.4-2.5 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 44 57 95 82 3.7-4.6 4.6/10681=36...(10) H CYS 121 - HA MET 46 far 0 100 0 - 9.3-11.1 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 2.2-2.5 3.0=100 HB3 TYR 115 - HA MET 46 far 0 57 0 - 7.1-10.1 HB3 PHE 43 - HA MET 46 far 0 71 0 - 7.5-8.2 HB3 CYS 121 - HA MET 46 far 0 97 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 1044 from cnoeabs.peaks (2.39, 3.90, 57.09 ppm; 5.68 A): 2 out of 4 assignments used, quality = 1.00: * HG2 MET 46 + HA MET 46 OK 100 100 100 100 3.8-3.9 4.1=100 QE MET 46 + HA MET 46 OK 60 60 100 100 3.9-4.5 5.2=100 HB3 PRO 118 - HA MET 46 poor 16 57 45 60 5.3-7.0 2.3/11504=35...(7) HB2 GLN 47 - HA MET 46 far 0 57 0 - 6.1-6.5 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 2.7-3.7 4.1=100 HB3 TYR 117 - HA MET 46 far 0 100 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 1046 from cnoeabs.peaks (2.42, 3.90, 57.09 ppm; 5.26 A): 3 out of 5 assignments used, quality = 1.00: * QE MET 46 + HA MET 46 OK 100 100 100 100 3.9-4.5 5.2=100 HG2 MET 46 + HA MET 46 OK 60 60 100 100 3.8-3.9 4.1=100 HB3 PRO 118 + HA MET 46 OK 22 100 35 62 5.3-7.0 2.3/11504=31...(7) HG3 GLN 47 - HA MET 46 far 0 99 0 - 5.8-6.7 HG2 GLN 47 - HA MET 46 far 0 99 0 - 6.8-7.6 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 3.4-3.5 3.6=100 H THR 51 + HA MET 46 OK 74 76 100 97 4.0-4.8 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 9 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 far 0 71 0 - 5.1-7.2 HB3 TYR 115 - HB2 MET 46 far 0 57 0 - 5.4-8.4 HB3 TYR 115 - HB3 PRO 57 far 0 46 0 - 7.1-9.5 HB2 ASN 54 - HB2 MET 46 far 0 60 0 - 7.9-13.0 HB3 GLU 120 - HB2 MET 46 far 0 100 0 - 9.0-12.7 HB3 ASP 16 - HB3 PRO 57 far 0 62 0 - 9.0-16.2 HB3 CYS 121 - HB2 MET 46 far 0 97 0 - 9.7-15.4 HB2 ASN 54 - HB3 PRO 57 far 0 48 0 - 9.8-12.3 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 7 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 0 88 0 - 4.9-8.9 HB2 GLN 47 - HB2 MET 46 far 0 57 0 - 4.9-6.8 HB3 PRO 118 - HB2 MET 46 far 0 57 0 - 5.5-9.2 HG3 MET 59 - HB3 PRO 57 far 0 89 0 - 5.7-8.6 QE MET 46 - HB3 PRO 57 far 0 48 0 - 8.4-9.4 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 7 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 0 100 0 - 5.5-9.2 HG3 MET 59 - HB3 PRO 57 far 0 46 0 - 5.7-8.6 HG3 GLN 47 - HB2 MET 46 far 0 99 0 - 5.9-8.1 HG2 GLN 47 - HB2 MET 46 far 0 99 0 - 6.7-8.5 QE MET 46 - HB3 PRO 57 far 0 90 0 - 8.4-9.4 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 2.7-3.6 4.0=100 H LYS 48 + HB3 MET 46 OK 30 57 95 55 5.2-6.2 6434/4.6=34, 1040/3.0=28 H CYS 121 - HB3 MET 46 far 0 100 0 - 8.6-11.5 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 2.2-2.5 3.0=100 HA TYR 112 - HB3 MET 46 far 0 97 0 - 9.6-10.7 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 1 assignment used, quality = 1.00: * HB2 MET 46 + HB3 MET 46 OK 100 100 100 100 1.8-1.8 1.8=100 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 2.3-3.0 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 far 0 57 0 - 5.2-7.6 HB2 GLN 47 - HB3 MET 46 far 0 57 0 - 5.8-7.1 Violated in 0 structures by 0.00 A. Peak 1064 from cnoeabs.peaks (2.42, 2.72, 31.86 ppm; 4.96 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 60 60 100 100 2.3-3.0 3.0=100 HB3 PRO 118 - HB3 MET 46 far 5 100 5 - 5.2-7.6 HG3 GLN 47 - HB3 MET 46 far 0 99 0 - 7.0-8.1 HG2 GLN 47 - HB3 MET 46 far 0 99 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 1066 from cnoeabs.peaks (8.54, 2.39, 34.70 ppm; 4.68 A): 1 out of 2 assignments used, quality = 1.00: * H MET 46 + HG2 MET 46 OK 100 100 100 100 2.1-3.2 6388=100, 9795/1.8=94...(18) H LYS 48 - HG2 MET 46 far 3 57 5 - 5.0-6.2 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 1 assignment used, quality = 1.00: * HA MET 46 + HG2 MET 46 OK 100 100 100 100 3.8-3.9 4.1=100 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 4 assignments used, quality = 1.00: * HB3 MET 46 + HG2 MET 46 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 PHE 43 + HG2 MET 46 OK 71 71 100 100 4.3-5.0 3.0/9187=65, ~971=48...(23) HB3 TYR 115 + HG2 MET 46 OK 40 57 70 100 4.6-8.0 ~10482=64, ~10691=63...(20) HB2 ASN 54 - HG2 MET 46 far 0 60 0 - 8.5-10.8 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 HD3 ARG 55 - HG2 MET 46 far 0 60 0 - 8.8-15.2 HB3 TYR 117 - HG2 MET 46 far 0 100 0 - 9.6-10.2 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): 1 out of 3 assignments used, quality = 1.00: * H MET 46 + HG3 MET 46 OK 100 100 100 100 1.7-2.1 6388/1.8=92, 9795=91...(18) H LYS 48 - HG3 MET 46 far 0 57 0 - 5.1-5.7 H CYS 121 - HG3 MET 46 far 0 100 0 - 9.3-11.1 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 2.7-3.7 4.1=100 HA TYR 112 - HG3 MET 46 far 0 96 0 - 9.9-11.0 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 2.5-3.0 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 6 assignments used, quality = 1.00: * HB3 MET 46 + HG3 MET 46 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 PHE 43 + HG3 MET 46 OK 71 71 100 100 4.3-6.1 ~971=66, ~9187=66...(17) HB3 TYR 115 + HG3 MET 46 OK 40 57 70 100 5.3-8.0 ~10482=84, ~10691=82...(19) HB3 GLU 120 - HG3 MET 46 far 0 100 0 - 9.3-11.8 HB3 TYR 70 - HG3 MET 46 far 0 99 0 - 9.6-11.3 HB2 ASN 54 - HG3 MET 46 far 0 60 0 - 9.9-12.5 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 4 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 3.4-3.4 3.3=100 HB2 GLN 47 - HG3 MET 46 far 0 57 0 - 4.9-7.5 HB3 PRO 118 - HG3 MET 46 far 0 57 0 - 7.4-8.5 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 5 assignments used, quality = 1.00: * QE MET 46 + HG3 MET 46 OK 100 100 100 100 3.4-3.4 3.3=100 HG2 MET 46 + HG3 MET 46 OK 60 60 100 100 1.8-1.8 1.8=100 HG3 GLN 47 - HG3 MET 46 far 0 99 0 - 6.1-8.0 HG2 GLN 47 - HG3 MET 46 far 0 99 0 - 6.8-8.5 HB3 PRO 118 - HG3 MET 46 far 0 100 0 - 7.4-8.5 Violated in 0 structures by 0.00 A. Peak 1082 from cnoeabs.peaks (8.54, 2.42, 18.74 ppm; 4.86 A increased from 4.09 A): 1 out of 4 assignments used, quality = 1.00: * H MET 46 + QE MET 46 OK 100 100 100 100 4.2-4.6 9795/3.3=78, 6388/3.3=78...(15) H LYS 48 - QE MET 46 far 0 57 0 - 6.1-6.5 H GLN 111 - QE MET 46 far 0 98 0 - 8.7-9.7 H CYS 121 - QE MET 46 far 0 100 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 1083 from cnoeabs.peaks (3.90, 2.42, 18.74 ppm; 4.44 A increased from 4.18 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 46 + QE MET 46 OK 100 100 100 100 3.9-4.5 3.0/1084=79, 3.0/1085=76...(15) HA TYR 112 - QE MET 46 far 0 97 0 - 6.7-7.2 Violated in 3 structures by 0.00 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...(11) HB2 MET 113 - QE MET 46 far 0 100 0 - 7.5-8.5 HB3 PRO 57 - QE MET 46 far 0 97 0 - 8.4-9.4 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 7 assignments used, quality = 0.98: * HB3 MET 46 + QE MET 46 OK 97 100 100 97 1.9-3.1 1.8/1084=70, 4.2=56...(10) HB3 TYR 115 + QE MET 46 OK 39 57 70 98 2.0-4.4 2.9/10696=63...(15) HB3 PHE 43 - QE MET 46 far 0 71 0 - 4.7-5.8 HB2 ASN 54 - QE MET 46 far 0 60 0 - 5.9-8.3 HG3 MET 113 - QE MET 46 far 0 63 0 - 8.6-9.4 HB3 TYR 70 - QE MET 46 far 0 99 0 - 8.8-9.2 HB3 GLU 120 - QE MET 46 far 0 100 0 - 8.9-9.5 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 3.4-3.4 3.3=100 HD3 ARG 55 - QE MET 46 far 0 60 0 - 5.7-11.1 HB3 TYR 117 - QE MET 46 far 0 100 0 - 6.1-6.6 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 54 76 100 71 2.8-3.7 4.8/10471=28...(8) 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): 2 out of 3 assignments used, quality = 1.00: * HB2 GLN 47 + HA GLN 47 OK 100 100 100 100 2.2-2.3 2.9=100 HB3 GLN 47 + HA GLN 47 OK 78 78 100 100 2.7-3.0 2.9=100 HG2 MET 46 - HA GLN 47 poor 20 57 50 68 3.4-6.0 ~6400=24, 6402/2.9=22...(7) 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 2.7-3.0 2.9=100 HB2 GLN 47 + HA GLN 47 OK 78 78 100 100 2.2-2.3 2.9=100 Violated in 0 structures by 0.00 A. Peak 1094 from cnoeabs.peaks (2.42, 3.80, 59.57 ppm; 3.87 A increased from 3.64 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLN 47 + HA GLN 47 OK 100 100 100 100 2.9-4.2 3.6=100 HG3 GLN 47 + HA GLN 47 OK 100 100 100 100 3.4-3.7 3.6=100 QE MET 46 - HA GLN 47 far 0 99 0 - 4.4-5.5 HB3 PRO 118 - HA GLN 47 far 0 99 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 1095 from cnoeabs.peaks (2.42, 3.80, 59.57 ppm; 3.87 A increased from 3.64 A): 2 out of 4 assignments used, quality = 1.00: HG2 GLN 47 + HA GLN 47 OK 100 100 100 100 2.9-4.2 3.6=100 * HG3 GLN 47 + HA GLN 47 OK 100 100 100 100 3.4-3.7 3.6=100 QE MET 46 - HA GLN 47 far 0 99 0 - 4.4-5.5 HB3 PRO 118 - HA GLN 47 far 0 99 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 1098 from cnoeabs.peaks (8.51, 3.80, 59.57 ppm; 4.35 A): 1 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 far 0 57 0 - 5.0-5.2 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 2 assignments used, quality = 1.00: * HA SER 44 + HB2 GLN 47 OK 100 100 100 100 3.2-4.2 6395/4.0=69, 997=56...(14) HA ASP 41 - HB2 GLN 47 far 0 97 0 - 8.7-9.8 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 2.9-3.4 4.0=100 H THR 51 - HB2 GLN 47 far 0 76 0 - 5.1-6.0 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 2.2-2.3 2.9=100 HA3 GLY 50 - HB2 GLN 47 far 0 73 0 - 5.5-8.2 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 3 assignments used, quality = 1.00: * HG2 GLN 47 + HB2 GLN 47 OK 100 100 100 100 2.4-2.5 3.0=100 HG3 GLN 47 + HB2 GLN 47 OK 100 100 100 100 3.0-3.0 3.0=100 QE MET 46 - HB2 GLN 47 far 0 99 0 - 5.1-6.7 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 3 assignments used, quality = 1.00: HG2 GLN 47 + HB2 GLN 47 OK 100 100 100 100 2.4-2.5 3.0=100 * HG3 GLN 47 + HB2 GLN 47 OK 100 100 100 100 3.0-3.0 3.0=100 QE MET 46 - HB2 GLN 47 far 0 99 0 - 5.1-6.7 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 3.9-4.3 6437/1.8=91, 4.7=87...(9) H MET 46 - HB2 GLN 47 far 0 57 0 - 5.3-5.9 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 2 assignments used, quality = 1.00: * HA SER 44 + HB3 GLN 47 OK 100 100 100 100 2.0-2.7 6395/4.0=87...(14) HA ASP 41 - HB3 GLN 47 far 0 97 0 - 7.3-8.1 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 2.1-2.2 4.0=100 H THR 51 - HB3 GLN 47 far 0 76 0 - 5.5-6.3 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 2.7-3.0 2.9=100 HA3 GLY 50 - HB3 GLN 47 far 0 73 0 - 6.5-8.5 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 3 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 2.3-2.6 3.0=100 QE MET 46 - HB3 GLN 47 far 0 99 0 - 5.5-6.4 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 3 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 2.3-2.6 3.0=100 QE MET 46 - HB3 GLN 47 far 0 99 0 - 5.5-6.4 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 2.8-3.6 6437=100, 6434/4.0=64...(9) H MET 46 + HB3 GLN 47 OK 55 57 100 96 4.3-4.5 3.0/6407=45, ~1128=33...(11) Violated in 0 structures by 0.00 A. Peak 1119 from cnoeabs.peaks (7.99, 2.42, 33.10 ppm; 3.98 A): 1 out of 6 assignments used, quality = 1.00: H GLN 47 + HG3 GLN 47 OK 100 100 100 100 3.2-4.1 6409=97, 6434/4.9=40...(8) ! H GLN 47 - HG2 GLN 47 far 10 100 10 - 4.2-4.5 H THR 51 - HG2 GLN 47 far 0 76 0 - 5.0-7.5 H THR 51 - HG3 GLN 47 far 0 76 0 - 5.8-6.6 H ARG 140 - HG3 GLN 133 far 0 98 0 - 8.0-9.0 H ARG 140 - HG2 GLN 133 far 0 99 0 - 9.7-10.2 Violated in 3 structures by 0.01 A. Peak 1120 from cnoeabs.peaks (3.80, 2.42, 33.10 ppm; 3.91 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.9-4.2 3.6=100 HA GLN 47 + HG3 GLN 47 OK 100 100 100 100 3.4-3.7 3.6=100 HA3 GLY 50 - HG2 GLN 47 far 0 73 0 - 5.1-7.3 HA3 GLY 50 - HG3 GLN 47 far 0 73 0 - 5.7-8.1 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 6 assignments used, quality = 1.00: * HB2 GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 GLN 47 + HG3 GLN 47 OK 100 100 100 100 3.0-3.0 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 2.3-2.6 3.0=100 HG2 MET 46 - HG3 GLN 47 far 0 57 0 - 5.8-7.8 HG2 MET 46 - HG2 GLN 47 far 0 57 0 - 5.9-8.1 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 2.3-2.6 3.0=100 HB2 GLN 47 + HG2 GLN 47 OK 78 78 100 100 2.4-2.5 3.0=100 HB2 GLN 47 + HG3 GLN 47 OK 78 78 100 100 3.0-3.0 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 2.2-3.5 3.5=100 HE ARG 49 - HG3 GLN 47 far 0 99 0 - 7.5-10.0 HE ARG 49 - HG2 GLN 47 far 0 99 0 - 8.7-11.6 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 2 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 3.5-4.1 3.5=100 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 2.3-3.3 6437/3.0=64, 6439=57...(17) * H LYS 48 + HG2 GLN 47 OK 90 100 90 100 3.4-4.5 6437/3.0=64, 4.9=57...(14) H MET 46 - HG3 GLN 47 far 0 57 0 - 5.1-6.4 H MET 46 - HG2 GLN 47 far 0 57 0 - 6.2-7.1 Violated in 0 structures by 0.00 A. Peak 1128 from cnoeabs.peaks (7.99, 2.42, 33.10 ppm; 3.98 A): 1 out of 6 assignments used, quality = 1.00: * H GLN 47 + HG3 GLN 47 OK 100 100 100 100 3.2-4.1 6409=97, 6434/4.9=40...(8) H GLN 47 - HG2 GLN 47 far 10 100 10 - 4.2-4.5 H THR 51 - HG2 GLN 47 far 0 76 0 - 5.0-7.5 H THR 51 - HG3 GLN 47 far 0 76 0 - 5.8-6.6 H ARG 140 - HG3 GLN 133 far 0 98 0 - 8.0-9.0 H ARG 140 - HG2 GLN 133 far 0 99 0 - 9.7-10.2 Violated in 3 structures by 0.01 A. Peak 1129 from cnoeabs.peaks (3.80, 2.42, 33.10 ppm; 3.91 A): 2 out of 4 assignments used, quality = 1.00: HA GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.9-4.2 3.6=100 * HA GLN 47 + HG3 GLN 47 OK 100 100 100 100 3.4-3.7 3.6=100 HA3 GLY 50 - HG2 GLN 47 far 0 73 0 - 5.1-7.3 HA3 GLY 50 - HG3 GLN 47 far 0 73 0 - 5.7-8.1 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 6 assignments used, quality = 1.00: HB2 GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.4-2.5 3.0=100 * HB2 GLN 47 + HG3 GLN 47 OK 100 100 100 100 3.0-3.0 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 2.3-2.6 3.0=100 HG2 MET 46 - HG3 GLN 47 far 0 57 0 - 5.8-7.8 HG2 MET 46 - HG2 GLN 47 far 0 57 0 - 5.9-8.1 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 2.3-2.6 3.0=100 HB2 GLN 47 + HG2 GLN 47 OK 78 78 100 100 2.4-2.5 3.0=100 HB2 GLN 47 + HG3 GLN 47 OK 78 78 100 100 3.0-3.0 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 2.2-3.5 3.5=100 HE ARG 49 - HG3 GLN 47 far 0 99 0 - 7.5-10.0 HE ARG 49 - HG2 GLN 47 far 0 99 0 - 8.7-11.6 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 2 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 3.5-4.1 3.5=100 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 2.3-3.3 6437/3.0=64, 6439=57...(17) H LYS 48 + HG2 GLN 47 OK 90 100 90 100 3.4-4.5 6437/3.0=64, 4.9=57...(14) H MET 46 - HG3 GLN 47 far 0 57 0 - 5.1-6.4 H MET 46 - HG2 GLN 47 far 0 57 0 - 6.2-7.1 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 - 6.9-7.2 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 2.4-2.7 3.0=100 HB3 LYS 48 + HA LYS 48 OK 99 99 100 100 2.3-3.0 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 2.3-3.0 3.0=100 HB2 LYS 48 + HA LYS 48 OK 99 99 100 100 2.4-2.7 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 = 0.95: * HG2 LYS 48 + HA LYS 48 OK 95 100 95 100 2.2-3.9 1173=100, 1.8/1184=68...(33) Violated in 1 structures by 0.03 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 2.8-3.6 3.8=100 HG3 ARG 49 - HA LYS 48 far 0 95 0 - 4.8-7.0 Violated in 0 structures by 0.00 A. Peak 1143 from cnoeabs.peaks (1.67, 3.95, 59.08 ppm; 4.83 A increased from 3.87 A): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 48 + HA LYS 48 OK 100 100 100 100 3.0-4.8 3.0/1173=91, 3.0/1184=88...(43) HD3 LYS 48 + HA LYS 48 OK 94 99 95 100 3.3-5.3 3.0/1173=91, 3.0/1184=88...(43) Violated in 0 structures by 0.00 A. Peak 1144 from cnoeabs.peaks (1.67, 3.95, 59.08 ppm; 4.74 A increased from 4.46 A): 2 out of 2 assignments used, quality = 1.00: HD2 LYS 48 + HA LYS 48 OK 99 99 100 100 3.0-4.8 3.0/1173=89, 3.0/1184=87...(43) * HD3 LYS 48 + HA LYS 48 OK 95 100 95 100 3.3-5.3 3.0/1173=89, 3.0/1184=87...(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 4.9-6.2 6.0=100 HE3 LYS 48 + HA LYS 48 OK 100 100 100 100 4.8-6.4 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 4.8-6.4 6.0=100 HE2 LYS 48 + HA LYS 48 OK 100 100 100 100 4.9-6.2 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 3.5-3.6 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): 1 out of 6 assignments used, quality = 0.68: HA LYS 85 + HB3 LYS 85 OK 68 68 100 100 2.2-2.4 2.9=100 HA PHE 45 - HB3 LYS 48 far 15 98 15 - 3.6-5.3 ! HA PHE 45 - HB2 LYS 48 far 0 100 0 - 5.1-5.7 HA PHE 43 - HB3 LYS 48 far 0 78 0 - 8.5-9.4 HA LYS 85 - HB3 LYS 76 far 0 88 0 - 8.7-9.6 HA PHE 67 - HB2 LYS 36 far 0 62 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 1149 from cnoeabs.peaks (8.51, 1.87, 31.89 ppm; 3.17 A): 1 out of 5 assignments used, quality = 0.98: H LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.2-2.9 6443=100, 1172/2.9=43...(20) ! H LYS 48 - HB2 LYS 48 far 0 100 0 - 3.5-3.6 H MET 46 - HB3 LYS 48 far 0 54 0 - 5.2-7.0 H MET 46 - HB2 LYS 48 far 0 57 0 - 6.9-7.4 H VAL 80 - HB3 LYS 76 far 0 74 0 - 7.8-8.1 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 2.4-2.7 3.0=100 HA LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.3-3.0 3.0=100 HA GLU 75 - HB3 LYS 76 far 0 60 0 - 5.7-5.8 HA LYS 86 - HB3 LYS 85 far 0 49 0 - 5.9-6.4 HA LYS 86 - HB3 LYS 76 far 0 66 0 - 8.9-9.1 HA LEU 29 - HB2 LYS 36 far 0 85 0 - 9.8-10.6 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 8 assignments used, quality = 1.00: * HG2 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.2-3.0 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 - 4.9-7.3 HG12 ILE 91 - HB3 LYS 76 far 0 62 0 - 5.4-5.8 HB2 LYS 76 - HB3 LYS 85 far 0 64 0 - 5.6-7.0 HG12 ILE 91 - HB3 LYS 85 far 0 45 0 - 8.8-9.6 HG LEU 126 - HB3 LYS 76 far 0 77 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 1154 from cnoeabs.peaks (1.60, 1.87, 31.89 ppm; 3.55 A): 6 out of 12 assignments used, quality = 1.00: * HG3 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.5-3.0 2.9=100 HG3 LYS 36 + HB2 LYS 36 OK 89 89 100 100 2.3-3.0 3.0=100 HB2 LEU 87 + HB3 LYS 85 OK 53 60 90 98 3.2-6.4 ~10065=30, 3.2/8891=27...(25) HG3 ARG 49 + HB3 LYS 48 OK 52 91 95 60 2.8-8.3 6458/4.3=37...(5) HD3 LYS 85 + HB3 LYS 85 OK 38 38 100 100 2.0-3.6 3.6=98, 1.8/2640=35...(43) HG3 ARG 49 - HB2 LYS 48 far 9 95 10 - 3.7-7.2 HB2 LEU 87 - HB3 LYS 76 far 0 79 0 - 4.4-6.7 HD3 LYS 85 - HB3 LYS 76 far 0 53 0 - 5.9-7.4 HD2 LYS 24 - HB2 LYS 36 far 0 55 0 - 7.2-11.4 HB2 LEU 79 - HB3 LYS 76 far 0 88 0 - 7.9-8.1 HG3 LYS 34 - HB2 LYS 36 far 0 55 0 - 8.7-9.5 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: HD3 LYS 48 + HB2 LYS 48 OK 99 99 100 100 2.7-3.7 3.6=86, 1179/2.9=32...(51) HD2 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.3-3.5 3.6=86, 1178/2.9=32...(55) HD3 LYS 48 + HB3 LYS 48 OK 91 96 95 100 2.0-4.1 3.6=86, 1179/2.9=32...(56) * HD2 LYS 48 + HB2 LYS 48 OK 65 100 65 100 2.1-4.1 3.6=86, 1178/2.9=32...(50) HG2 ARG 89 - HB3 LYS 85 far 0 69 0 - 8.0-11.1 HG2 ARG 124 - HB3 LYS 76 far 0 89 0 - 9.1-10.4 HB VAL 71 - HB3 LYS 76 far 0 89 0 - 9.1-9.6 HG2 ARG 89 - HB3 LYS 76 far 0 89 0 - 9.3-12.0 HG LEU 26 - HB2 LYS 36 far 0 64 0 - 9.4-10.9 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 12 assignments used, quality = 1.00: * HD3 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.7-3.7 3.6=100 HD2 LYS 48 + HB3 LYS 48 OK 96 96 100 100 2.3-3.5 3.6=100 HD3 LYS 48 + HB3 LYS 48 OK 93 98 95 100 2.0-4.1 3.6=100 HD2 LYS 48 + HB2 LYS 48 OK 74 99 75 100 2.1-4.1 3.6=100 HB2 LYS 85 + HB3 LYS 85 OK 38 38 100 100 1.8-1.8 1.8=100 HB2 LYS 85 - HB3 LYS 76 far 0 53 0 - 5.9-7.2 HD2 LYS 86 - HB3 LYS 85 far 0 36 0 - 6.0-7.0 HG2 ARG 89 - HB3 LYS 85 far 0 67 0 - 8.0-11.1 HG2 ARG 124 - HB3 LYS 76 far 0 84 0 - 9.1-10.4 HB VAL 71 - HB3 LYS 76 far 0 87 0 - 9.1-9.6 HG2 ARG 89 - HB3 LYS 76 far 0 87 0 - 9.3-12.0 HG LEU 26 - HB2 LYS 36 far 0 79 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 1157 from cnoeabs.peaks (2.95, 1.87, 31.89 ppm; 5.36 A): 7 out of 12 assignments used, quality = 1.00: * HE2 LYS 48 + HB2 LYS 48 OK 100 100 100 100 3.6-4.9 4.9=100 HE3 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.8-5.4 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 98 98 100 100 3.4-4.6 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.9-4.6 4.9=100 HB3 TYR 27 + HB2 LYS 36 OK 75 75 100 100 3.9-5.6 3.0/10970=72, ~10971=52...(19) HE2 LYS 85 + HB3 LYS 85 OK 69 69 100 100 2.2-4.0 4.8=100 HE3 LYS 85 + HB3 LYS 85 OK 67 67 100 100 2.0-4.5 4.8=100 HE2 LYS 85 - HB3 LYS 76 far 9 89 10 - 4.3-8.7 HE3 LYS 85 - HB3 LYS 76 far 9 87 10 - 4.9-8.7 HA VAL 71 - HB3 LYS 76 far 0 66 0 - 8.3-8.8 HB2 ASP 30 - HB2 LYS 36 far 0 55 0 - 8.6-10.7 HB3 PHE 67 - HB2 LYS 36 far 0 92 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 1158 from cnoeabs.peaks (2.95, 1.87, 31.89 ppm; 5.36 A): 7 out of 11 assignments used, quality = 1.00: * HE3 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.8-5.4 4.9=100 HE2 LYS 48 + HB2 LYS 48 OK 100 100 100 100 3.6-4.9 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.9-4.6 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 98 98 100 100 3.4-4.6 4.9=100 HE2 LYS 85 + HB3 LYS 85 OK 69 69 100 100 2.2-4.0 4.8=100 HE3 LYS 85 + HB3 LYS 85 OK 69 69 100 100 2.0-4.5 4.8=100 HB3 TYR 27 + HB2 LYS 36 OK 67 67 100 100 3.9-5.6 3.0/10970=72, ~10971=52...(19) HE2 LYS 85 - HB3 LYS 76 far 9 89 10 - 4.3-8.7 HE3 LYS 85 - HB3 LYS 76 far 9 89 10 - 4.9-8.7 HA VAL 71 - HB3 LYS 76 far 0 57 0 - 8.3-8.8 HB3 PHE 67 - HB2 LYS 36 far 0 91 0 - 8.9-9.6 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 3.5-4.0 4.3=79, 6456/1.8=61...(8) H ARG 49 + HB3 LYS 48 OK 91 98 95 98 2.4-4.3 4.3=79, 6453/6443=71...(10) H GLY 77 + HB3 LYS 76 OK 49 55 100 90 3.0-3.4 4.6=64, 6820/6813=41...(9) H ASP 41 - HB2 LYS 36 far 0 89 0 - 7.8-8.4 H GLY 77 - HB3 LYS 85 far 0 40 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 1160 from cnoeabs.peaks (4.22, 1.87, 31.89 ppm; 3.52 A): 2 out of 8 assignments used, quality = 0.86: HA LYS 93 + HB3 LYS 93 OK 68 68 100 100 2.6-2.7 3.0=100 HA LYS 85 + HB3 LYS 85 OK 55 55 100 100 2.2-2.4 2.9=100 ! HA PHE 45 - HB3 LYS 48 far 15 100 15 - 3.6-5.3 HB THR 92 - HB3 LYS 93 far 0 39 0 - 4.9-5.0 HA PHE 45 - HB2 LYS 48 far 0 98 0 - 5.1-5.7 HA PHE 43 - HB3 LYS 48 far 0 83 0 - 8.5-9.4 HA LYS 85 - HB3 LYS 76 far 0 68 0 - 8.7-9.6 HA PHE 67 - HB2 LYS 36 far 0 63 0 - 9.9-11.0 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 5 assignments used, quality = 1.00: * H LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.2-2.9 6444=100, 1172/2.9=51...(20) H LYS 48 + HB2 LYS 48 OK 98 98 100 100 3.5-3.6 6444/1.8=80, 3.8=74...(18) H MET 46 - HB3 LYS 48 far 0 57 0 - 5.2-7.0 H MET 46 - HB2 LYS 48 far 0 54 0 - 6.9-7.4 H VAL 80 - HB3 LYS 76 far 0 55 0 - 7.8-8.1 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 2.3-3.0 3.0=100 HA LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.4-2.7 3.0=100 HA3 GLY 94 - HB3 LYS 93 far 0 68 0 - 5.6-5.8 HA GLU 75 - HB3 LYS 76 far 0 43 0 - 5.7-5.8 HA LYS 86 - HB3 LYS 85 far 0 39 0 - 5.9-6.4 HA LYS 86 - HB3 LYS 76 far 0 49 0 - 8.9-9.1 HA LEU 29 - HB2 LYS 36 far 0 86 0 - 9.8-10.6 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 9 assignments used, quality = 1.00: * HG2 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.3-3.0 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 - 4.9-7.3 HG12 ILE 91 - HB3 LYS 76 far 0 45 0 - 5.4-5.8 HB2 LYS 76 - HB3 LYS 85 far 0 52 0 - 5.6-7.0 HG12 ILE 91 - HB3 LYS 93 far 0 44 0 - 7.0-7.3 HG12 ILE 91 - HB3 LYS 85 far 0 36 0 - 8.8-9.6 HG LEU 126 - HB3 LYS 76 far 0 58 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 1166 from cnoeabs.peaks (1.60, 1.87, 31.89 ppm; 3.82 A): 6 out of 15 assignments used, quality = 1.00: * HG3 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.5-3.0 2.9=100 HG3 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.2-3.0 2.9=100 HG3 LYS 36 + HB2 LYS 36 OK 90 90 100 100 2.3-3.0 3.0=100 HG3 ARG 49 + HB3 LYS 48 OK 60 95 95 67 2.8-8.3 6458/4.3=43...(5) HB2 LEU 87 + HB3 LYS 85 OK 43 48 90 99 3.2-6.4 ~10065=36, 3.2/8891=29...(25) HD3 LYS 85 + HB3 LYS 85 OK 30 30 100 100 2.0-3.6 3.6=100 HG3 ARG 49 - HB2 LYS 48 poor 15 91 25 65 3.7-7.2 6458/4.3=43, 3493/3.8=20...(5) HB2 LEU 87 - HB3 LYS 76 far 0 60 0 - 4.4-6.7 HD3 LYS 85 - HB3 LYS 76 far 0 38 0 - 5.9-7.4 HD2 LYS 24 - HB2 LYS 36 far 0 56 0 - 7.2-11.4 HB2 LEU 97 - HB3 LYS 93 far 0 67 0 - 7.6-8.1 HB2 LEU 79 - HB3 LYS 76 far 0 68 0 - 7.9-8.1 HG3 LYS 34 - HB2 LYS 36 far 0 56 0 - 8.7-9.5 HB2 LEU 87 - HB3 LYS 93 far 0 59 0 - 8.8-10.4 HG LEU 108 - HB3 LYS 93 far 0 66 0 - 10.0-10.3 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 2.3-3.5 3.6=100 HD3 LYS 48 + HB2 LYS 48 OK 96 96 100 100 2.7-3.7 3.6=100 HD3 LYS 48 + HB3 LYS 48 OK 94 99 95 100 2.0-4.1 3.6=100 HD2 LYS 48 + HB2 LYS 48 OK 74 98 75 100 2.1-4.1 3.6=100 HD2 LYS 93 + HB3 LYS 93 OK 61 61 100 100 2.0-2.4 3.4=100 HD3 LYS 93 + HB3 LYS 93 OK 57 57 100 100 2.4-3.1 3.4=100 HG2 ARG 89 - HB3 LYS 93 far 7 68 10 - 3.7-7.5 HG LEU 97 - HB3 LYS 93 far 0 53 0 - 6.6-7.0 HG2 ARG 89 - HB3 LYS 85 far 0 56 0 - 8.0-11.1 HB2 MET 68 - HB3 LYS 93 far 0 67 0 - 8.6-9.2 HB2 LEU 95 - HB3 LYS 93 far 0 68 0 - 8.7-8.9 HG2 ARG 124 - HB3 LYS 76 far 0 69 0 - 9.1-10.4 HB VAL 71 - HB3 LYS 76 far 0 69 0 - 9.1-9.6 HG2 ARG 89 - HB3 LYS 76 far 0 69 0 - 9.3-12.0 HG LEU 26 - HB2 LYS 36 far 0 66 0 - 9.4-10.9 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 18 assignments used, quality = 1.00: * HD3 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.0-4.1 3.6=100 HD2 LYS 48 + HB3 LYS 48 OK 99 99 100 100 2.3-3.5 3.6=100 HD3 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.7-3.7 3.6=100 HD2 LYS 48 + HB2 LYS 48 OK 96 96 100 100 2.1-4.1 3.6=100 HD2 LYS 93 + HB3 LYS 93 OK 67 67 100 100 2.0-2.4 3.4=100 HD3 LYS 93 + HB3 LYS 93 OK 46 46 100 100 2.4-3.1 3.4=100 HB2 LYS 85 + HB3 LYS 85 OK 30 30 100 100 1.8-1.8 1.8=100 HG2 ARG 89 - HB3 LYS 93 poor 13 66 20 - 3.7-7.5 HB2 LYS 85 - HB3 LYS 76 far 0 38 0 - 5.9-7.2 HD2 LYS 86 - HB3 LYS 85 far 0 29 0 - 6.0-7.0 HG LEU 97 - HB3 LYS 93 far 0 62 0 - 6.6-7.0 HG2 ARG 89 - HB3 LYS 85 far 0 54 0 - 8.0-11.1 HB2 MET 68 - HB3 LYS 93 far 0 62 0 - 8.6-9.2 HB2 LEU 95 - HB3 LYS 93 far 0 66 0 - 8.7-8.9 HG2 ARG 124 - HB3 LYS 76 far 0 64 0 - 9.1-10.4 HB VAL 71 - HB3 LYS 76 far 0 67 0 - 9.1-9.6 HG2 ARG 89 - HB3 LYS 76 far 0 67 0 - 9.3-12.0 HG LEU 26 - HB2 LYS 36 far 0 80 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 1169 from cnoeabs.peaks (2.95, 1.87, 31.89 ppm; 5.84 A): 9 out of 14 assignments used, quality = 1.00: * HE2 LYS 48 + HB3 LYS 48 OK 100 100 100 100 3.4-4.6 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.9-4.6 4.9=100 HE2 LYS 48 + HB2 LYS 48 OK 98 98 100 100 3.6-4.9 4.9=100 HE3 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.8-5.4 4.9=100 HB3 TYR 27 + HB2 LYS 36 OK 76 76 100 100 3.9-5.6 3.0/10970=81, ~10971=61...(19) HE2 LYS 93 + HB3 LYS 93 OK 68 68 100 100 3.9-4.4 5.1=100 HE3 LYS 93 + HB3 LYS 93 OK 62 62 100 100 4.0-4.5 5.1=100 HE2 LYS 85 + HB3 LYS 85 OK 56 56 100 100 2.2-4.0 4.8=100 HE3 LYS 85 + HB3 LYS 85 OK 54 54 100 100 2.0-4.5 4.8=100 HE2 LYS 85 - HB3 LYS 76 far 7 69 10 - 4.3-8.7 HE3 LYS 85 - HB3 LYS 76 far 7 67 10 - 4.9-8.7 HA VAL 71 - HB3 LYS 76 far 0 49 0 - 8.3-8.8 HB2 ASP 30 - HB2 LYS 36 far 0 56 0 - 8.6-10.7 HB3 PHE 67 - HB2 LYS 36 far 0 93 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 1170 from cnoeabs.peaks (2.95, 1.87, 31.89 ppm; 5.84 A): 9 out of 13 assignments used, quality = 1.00: * HE3 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.9-4.6 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 100 100 100 100 3.4-4.6 4.9=100 HE3 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.8-5.4 4.9=100 HE2 LYS 48 + HB2 LYS 48 OK 98 98 100 100 3.6-4.9 4.9=100 HB3 TYR 27 + HB2 LYS 36 OK 68 68 100 100 3.9-5.6 3.0/10970=81, ~10971=61...(19) HE2 LYS 93 + HB3 LYS 93 OK 68 68 100 100 3.9-4.4 5.1=100 HE3 LYS 93 + HB3 LYS 93 OK 66 66 100 100 4.0-4.5 5.1=100 HE2 LYS 85 + HB3 LYS 85 OK 56 56 100 100 2.2-4.0 4.8=100 HE3 LYS 85 + HB3 LYS 85 OK 56 56 100 100 2.0-4.5 4.8=100 HE2 LYS 85 - HB3 LYS 76 far 7 69 10 - 4.3-8.7 HE3 LYS 85 - HB3 LYS 76 far 7 69 10 - 4.9-8.7 HA VAL 71 - HB3 LYS 76 far 0 42 0 - 8.3-8.8 HB3 PHE 67 - HB2 LYS 36 far 0 92 0 - 8.9-9.6 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 2.4-4.3 4.3=100 H ARG 49 + HB2 LYS 48 OK 98 98 100 100 3.5-4.0 4.3=100 H GLY 77 + HB3 LYS 76 OK 38 40 100 96 3.0-3.4 4.6=84, 6820/4.0=44...(9) H ASP 41 - HB2 LYS 36 far 0 90 0 - 7.8-8.4 H GLY 77 - HB3 LYS 85 far 0 31 0 - 9.0-10.1 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 2.0-3.8 6445=81, 6443/2.9=67...(24) H MET 46 - HG2 LYS 48 far 0 57 0 - 5.3-7.6 Violated in 4 structures by 0.02 A. Peak 1173 from cnoeabs.peaks (3.95, 1.45, 25.35 ppm; 3.28 A): 1 out of 1 assignment used, quality = 0.95: * HA LYS 48 + HG2 LYS 48 OK 95 100 95 100 2.2-3.9 1141=99, 1184/1.8=65...(32) Violated in 1 structures by 0.03 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 2.3-3.0 2.9=100 HB3 LYS 48 + HG2 LYS 48 OK 99 99 100 100 2.2-3.0 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 2.2-3.0 2.9=100 HB2 LYS 48 + HG2 LYS 48 OK 99 99 100 100 2.3-3.0 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 far 0 95 0 - 5.1-8.2 Violated in 0 structures by 0.00 A. Peak 1178 from cnoeabs.peaks (1.67, 1.45, 25.35 ppm; 3.02 A increased from 2.68 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=100 HD3 LYS 48 + HG2 LYS 48 OK 99 99 100 100 2.3-3.0 3.0=100 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 2.3-3.0 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 2.1-4.2 3.6=100 HE3 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.3-4.0 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 2.3-4.0 3.6=100 HE2 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.1-4.2 3.6=100 Violated in 0 structures by 0.00 A. Peak 1183 from cnoeabs.peaks (8.51, 1.60, 25.35 ppm; 4.13 A increased from 3.48 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 48 + HG3 LYS 48 OK 100 100 100 100 1.8-4.2 1172/1.8=87, 6444/2.9=80...(26) H MET 46 - HG3 LYS 48 far 3 57 5 - 4.4-7.6 Violated in 1 structures by 0.00 A. Peak 1184 from cnoeabs.peaks (3.95, 1.60, 25.35 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.8-3.6 1142=86, 1173/1.8=77...(30) Violated in 2 structures by 0.01 A. Peak 1185 from cnoeabs.peaks (1.87, 1.60, 25.35 ppm; 3.42 A): 3 out of 3 assignments used, quality = 1.00: * HB2 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LYS 48 + HG3 LYS 48 OK 99 99 100 100 2.5-3.0 2.9=100 HB2 LYS 36 + HG3 LYS 36 OK 95 95 100 100 2.3-3.0 3.0=100 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 3 assignments used, quality = 1.00: * HB3 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.5-3.0 2.9=100 HB2 LYS 48 + HG3 LYS 48 OK 99 99 100 100 2.2-3.0 2.9=100 HB2 LYS 36 + HG3 LYS 36 OK 95 95 100 100 2.3-3.0 3.0=100 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 2 assignments used, quality = 1.00: * HD2 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 48 + HG3 LYS 48 OK 99 99 100 100 2.3-3.0 3.0=100 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 2 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 2.4-3.0 3.0=100 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 3 assignments used, quality = 1.00: * HE2 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.2-3.6 3.6=100 HE3 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.0-4.1 3.6=100 HB3 TYR 27 - HG3 LYS 36 far 0 79 0 - 5.7-7.7 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 3 assignments used, quality = 1.00: * HE3 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.0-4.1 3.6=100 HE2 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.2-3.6 3.6=100 HB3 TYR 27 - HG3 LYS 36 far 0 71 0 - 5.7-7.7 Violated in 0 structures by 0.00 A. Peak 1193 from cnoeabs.peaks (7.39, 1.60, 25.35 ppm; 5.57 A increased from 4.95 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 49 + HG3 LYS 48 OK 100 100 100 100 2.4-5.4 4.9=100 H ASP 41 - HG3 LYS 36 far 0 93 0 - 6.3-8.5 Violated in 0 structures by 0.00 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 3.1-4.5 1172/3.0=76, 6444/3.6=75...(28) H LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.0-4.1 1172/3.0=76, 6444/3.6=75...(28) H MET 46 - HD3 LYS 48 poor 10 52 20 - 4.5-6.0 H MET 46 - HD2 LYS 48 far 0 57 0 - 4.9-7.1 H VAL 80 - HG13 ILE 136 far 0 64 0 - 8.4-8.6 H GLN 111 - HG13 ILE 136 far 0 57 0 - 8.5-9.6 H LEU 108 - HG13 ILE 136 far 0 79 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 1195 from cnoeabs.peaks (3.95, 1.67, 28.90 ppm; 4.83 A increased from 4.07 A): 2 out of 6 assignments used, quality = 1.00: * HA LYS 48 + HD2 LYS 48 OK 100 100 100 100 3.0-4.8 1173/3.0=91, 1184/3.0=88...(43) HA LYS 48 + HD3 LYS 48 OK 92 97 95 100 3.3-5.3 1173/3.0=91, 1184/3.0=88...(43) HA PHE 106 - HG13 ILE 136 far 0 78 0 - 6.4-8.1 HA3 GLY 94 - HD2 LYS 93 far 0 86 0 - 7.3-7.7 HA3 GLY 94 - HD3 LYS 93 far 0 77 0 - 7.7-8.2 HA LYS 86 - HG13 ILE 136 far 0 57 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 1196 from cnoeabs.peaks (1.87, 1.67, 28.90 ppm; 3.46 A): 8 out of 9 assignments used, quality = 1.00: HB3 LYS 48 + HD2 LYS 48 OK 99 99 100 100 2.3-3.5 3.6=88, 2.9/1178=32...(48) HB2 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.7-3.7 3.6=88, 2.9/1179=32...(45) HB3 LYS 48 + HD3 LYS 48 OK 91 96 95 100 2.0-4.1 3.6=88, 2.9/1179=32...(48) * HB2 LYS 48 + HD2 LYS 48 OK 65 100 65 100 2.1-4.1 3.6=88, 2.9/1178=32...(46) HB3 LYS 93 + HD2 LYS 93 OK 62 62 100 100 2.0-2.4 3.4=100 HB3 LYS 93 + HD3 LYS 93 OK 53 53 100 100 2.4-3.1 3.4=100 HB2 LYS 93 + HD2 LYS 93 OK 53 53 100 100 3.0-3.5 3.4=100 HB2 LYS 93 + HD3 LYS 93 OK 32 45 70 100 3.6-4.0 3.4=100 HB3 ARG 140 - HG13 ILE 136 far 0 53 0 - 7.9-8.6 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 11 assignments used, quality = 1.00: * HB3 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.3-3.5 3.6=88, 2.9/1178=32...(48) HB2 LYS 48 + HD3 LYS 48 OK 95 96 100 100 2.7-3.7 3.6=88, 2.9/1179=32...(45) HB3 LYS 48 + HD3 LYS 48 OK 92 97 95 100 2.0-4.1 3.6=88, 2.9/1179=32...(48) HB3 LYS 93 + HD2 LYS 93 OK 73 73 100 100 2.0-2.4 3.4=100 HB2 LYS 48 + HD2 LYS 48 OK 65 99 65 100 2.1-4.1 3.6=88, 2.9/1178=32...(46) HB3 LYS 93 + HD3 LYS 93 OK 64 64 100 100 2.4-3.1 3.4=100 HB3 ARG 89 - HD2 LYS 93 far 0 55 0 - 4.6-6.9 HB3 ARG 89 - HD3 LYS 93 far 0 47 0 - 4.6-7.5 HB3 ARG 140 - HG13 ILE 136 far 0 64 0 - 7.9-8.6 HB ILE 101 - HD2 LYS 93 far 0 53 0 - 8.9-11.7 HB ILE 101 - HD3 LYS 93 far 0 45 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 1198 from cnoeabs.peaks (1.45, 1.67, 28.90 ppm; 3.04 A increased from 2.86 A): 2 out of 5 assignments used, quality = 1.00: * HG2 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.3-3.0 3.0=100 HG12 ILE 91 - HD2 LYS 93 far 0 59 0 - 8.8-9.2 HG12 ILE 91 - HD3 LYS 93 far 0 51 0 - 9.0-10.1 HG3 LYS 86 - HG13 ILE 136 far 0 59 0 - 9.7-12.2 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 8 assignments used, quality = 1.00: * HG3 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.4-3.0 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 2.6-4.4 ~9669=40, ~9669=36...(19) HG3 ARG 49 - HD3 LYS 48 far 4 89 5 - 4.2-7.2 HG3 ARG 49 - HD2 LYS 48 far 0 95 0 - 4.8-7.0 HB2 LEU 97 - HD2 LYS 93 far 0 86 0 - 6.9-9.7 HB2 LEU 97 - HD3 LYS 93 far 0 76 0 - 7.6-9.1 HB2 LEU 79 - HG13 ILE 136 far 0 77 0 - 8.6-9.0 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 2.2-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 96 96 100 100 2.2-3.0 3.0=100 HE2 LYS 93 + HD2 LYS 93 OK 87 87 100 100 2.4-3.0 3.0=100 HE3 LYS 93 + HD2 LYS 93 OK 80 80 100 100 2.2-2.7 3.0=100 HE2 LYS 93 + HD3 LYS 93 OK 77 77 100 100 2.5-3.0 3.0=100 HE3 LYS 93 + HD3 LYS 93 OK 71 71 100 100 2.2-2.7 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 79 0 - 8.6-10.2 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 2.3-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 96 96 100 100 2.2-3.0 3.0=100 HE2 LYS 93 + HD2 LYS 93 OK 86 86 100 100 2.4-3.0 3.0=100 HE3 LYS 93 + HD2 LYS 93 OK 84 84 100 100 2.2-2.7 3.0=100 HE2 LYS 93 + HD3 LYS 93 OK 77 77 100 100 2.5-3.0 3.0=100 HE3 LYS 93 + HD3 LYS 93 OK 74 74 100 100 2.2-2.7 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 78 0 - 8.6-10.2 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 98 100 100 98 3.9-5.8 6453/6.0=72, 6456/3.6=67...(6) H ARG 49 + HD3 LYS 48 OK 96 97 100 99 3.9-5.3 6453/6.0=72, 6456/3.6=67...(6) H LYS 114 - HG13 ILE 136 far 0 79 0 - 8.6-9.5 H ASP 41 - HD2 LYS 48 far 0 99 0 - 9.1-12.0 H ASP 41 - HD3 LYS 48 far 0 94 0 - 9.2-11.0 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 2.0-4.1 1172/3.0=76, 6444/3.6=75...(27) H LYS 48 + HD2 LYS 48 OK 97 97 100 100 3.1-4.5 1172/3.0=76, 6444/3.6=75...(27) H MET 46 - HD3 LYS 48 poor 11 57 20 - 4.5-6.0 H MET 46 - HD2 LYS 48 far 0 52 0 - 4.9-7.1 H VAL 80 - HG13 ILE 136 far 0 43 0 - 8.4-8.6 H GLN 111 - HG13 ILE 136 far 0 37 0 - 8.5-9.6 H LEU 108 - HG13 ILE 136 far 0 54 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 1206 from cnoeabs.peaks (3.95, 1.67, 28.90 ppm; 4.79 A increased from 4.26 A): 2 out of 5 assignments used, quality = 1.00: HA LYS 48 + HD2 LYS 48 OK 97 97 100 100 3.0-4.8 1173/3.0=90, 1184/3.0=88...(43) * HA LYS 48 + HD3 LYS 48 OK 95 100 95 100 3.3-5.3 1173/3.0=90, 1184/3.0=88...(43) HA PHE 106 - HG13 ILE 136 far 0 53 0 - 6.4-8.1 HA3 GLY 94 - HD2 LYS 93 far 0 99 0 - 7.3-7.7 HA LYS 86 - HG13 ILE 136 far 0 37 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 1207 from cnoeabs.peaks (1.87, 1.67, 28.90 ppm; 3.65 A): 6 out of 7 assignments used, quality = 1.00: * HB2 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.7-3.7 3.6=100 HB3 LYS 48 + HD2 LYS 48 OK 96 96 100 100 2.3-3.5 3.6=100 HB3 LYS 48 + HD3 LYS 48 OK 94 99 95 100 2.0-4.1 3.6=100 HB3 LYS 93 + HD2 LYS 93 OK 75 75 100 100 2.0-2.4 3.4=100 HB2 LYS 48 + HD2 LYS 48 OK 73 97 75 100 2.1-4.1 3.6=100 HB2 LYS 93 + HD2 LYS 93 OK 65 65 100 100 3.0-3.5 3.4=100 HB3 ARG 140 - HG13 ILE 136 far 0 35 0 - 7.9-8.6 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 8 assignments used, quality = 1.00: HB2 LYS 48 + HD3 LYS 48 OK 99 99 100 100 2.7-3.7 3.6=100 HB3 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.3-3.5 3.6=100 * HB3 LYS 48 + HD3 LYS 48 OK 95 100 95 100 2.0-4.1 3.6=100 HB3 LYS 93 + HD2 LYS 93 OK 87 87 100 100 2.0-2.4 3.4=100 HB2 LYS 48 + HD2 LYS 48 OK 72 96 75 100 2.1-4.1 3.6=100 HB3 ARG 89 - HD2 LYS 93 far 0 68 0 - 4.6-6.9 HB3 ARG 140 - HG13 ILE 136 far 0 43 0 - 7.9-8.6 HB ILE 101 - HD2 LYS 93 far 0 65 0 - 8.9-11.7 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 4 assignments used, quality = 1.00: * HG2 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.3-3.0 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 - 8.8-9.2 HG3 LYS 86 - HG13 ILE 136 far 0 39 0 - 9.7-12.2 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 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 2.4-3.0 3.0=100 HG3 ARG 109 + HG13 ILE 136 OK 34 35 100 99 2.6-4.4 ~9669=40, ~9669=36...(19) HG3 ARG 49 - HD3 LYS 48 far 5 95 5 - 4.2-7.2 HG3 ARG 49 - HD2 LYS 48 far 0 89 0 - 4.8-7.0 HB2 LEU 97 - HD2 LYS 93 far 0 98 0 - 6.9-9.7 HB2 LEU 79 - HG13 ILE 136 far 0 53 0 - 8.6-9.0 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 2.2-3.0 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 93 + HD2 LYS 93 OK 99 99 100 100 2.4-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 96 96 100 100 2.3-3.0 3.0=100 HE3 LYS 93 + HD2 LYS 93 OK 94 94 100 100 2.2-2.7 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 55 0 - 8.6-10.2 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 2.2-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 93 + HD2 LYS 93 OK 99 99 100 100 2.4-3.0 3.0=100 HE3 LYS 93 + HD2 LYS 93 OK 97 97 100 100 2.2-2.7 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.3-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 96 96 100 100 2.2-3.0 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 53 0 - 8.6-10.2 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 = 0.98: * H ARG 49 + HD3 LYS 48 OK 96 100 100 96 3.9-5.3 6456/3.6=59, 6453/6.0=52...(6) H ARG 49 + HD2 LYS 48 OK 50 97 55 95 3.9-5.8 6456/3.6=59, 6453/6.0=52...(6) H LYS 114 - HG13 ILE 136 far 0 54 0 - 8.6-9.5 H ASP 41 - HD2 LYS 48 far 0 94 0 - 9.1-12.0 H ASP 41 - HD3 LYS 48 far 0 99 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 1217 from cnoeabs.peaks (3.95, 2.95, 41.80 ppm; 6.25 A increased from 5.00 A): 4 out of 10 assignments used, quality = 1.00: * HA LYS 48 + HE2 LYS 48 OK 100 100 100 100 4.9-6.2 6.0=100 HA LYS 48 + HE3 LYS 48 OK 99 99 100 100 4.8-6.4 6.0=100 HA ALA 60 + HE3 LYS 61 OK 43 73 60 98 4.8-8.2 8323/4.8=64, 1644/7.2=56...(8) HA ALA 60 + HE2 LYS 61 OK 36 73 50 99 3.9-7.4 8323/4.8=64, 1644/7.2=56...(8) HA LYS 86 - HE3 LYS 85 far 0 75 0 - 7.2-9.6 HA3 GLY 94 - HE2 LYS 93 far 0 100 0 - 7.4-8.8 HA LYS 86 - HE2 LYS 85 far 0 80 0 - 7.7-9.4 HA GLU 75 - HE2 LYS 85 far 0 73 0 - 8.5-12.6 HA GLU 75 - HE3 LYS 85 far 0 68 0 - 8.8-13.0 HA3 GLY 94 - HE3 LYS 93 far 0 89 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 1218 from cnoeabs.peaks (1.87, 2.95, 41.80 ppm; 4.60 A): 9 out of 14 assignments used, quality = 1.00: HB3 LYS 48 + HE2 LYS 48 OK 99 99 100 100 3.4-4.6 4.9=84, 6443/7.0=28...(34) HB3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.2-4.0 4.8=86, 3.0/2652=43...(45) HB3 LYS 48 + HE3 LYS 48 OK 98 98 100 100 2.9-4.6 4.9=84, 2.9/1220=28...(34) HB3 LYS 85 + HE3 LYS 85 OK 95 95 100 100 2.0-4.5 4.8=86, 2640/2.9=41...(45) * HB2 LYS 48 + HE2 LYS 48 OK 95 100 95 100 3.6-4.9 4.9=84, 2264/3.6=27...(32) HB3 LYS 93 + HE2 LYS 93 OK 78 78 100 100 3.9-4.4 5.1=72, 2.9/3105=69...(52) HB2 LYS 93 + HE2 LYS 93 OK 68 68 100 100 4.0-4.6 5.1=72, 2.9/3105=69...(53) HB2 LYS 48 + HE3 LYS 48 OK 65 99 65 100 2.8-5.4 4.9=84, 2.9/1220=28...(32) HB3 LYS 93 + HE3 LYS 93 OK 64 64 100 100 4.0-4.5 5.1=72, 3070/3.0=67...(53) HB3 LYS 76 - HE2 LYS 85 far 10 96 10 - 4.3-8.7 HB2 LYS 93 - HE3 LYS 93 far 3 55 5 - 4.8-5.4 HB3 LYS 76 - HE3 LYS 85 far 0 92 0 - 4.9-8.7 HB3 LEU 126 - HE2 LYS 85 far 0 62 0 - 9.3-13.5 HB3 LEU 126 - HE3 LYS 85 far 0 58 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 1219 from cnoeabs.peaks (1.87, 2.95, 41.80 ppm; 4.58 A): 8 out of 15 assignments used, quality = 1.00: * HB3 LYS 48 + HE2 LYS 48 OK 100 100 100 100 3.4-4.6 4.9=83, 6444/7.0=27...(34) HB3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.9-4.6 4.9=83, 2.9/1220=28...(34) HB3 LYS 85 + HE2 LYS 85 OK 94 94 100 100 2.2-4.0 4.8=85, 3.0/2652=43...(45) HB3 LYS 93 + HE2 LYS 93 OK 90 90 100 100 3.9-4.4 3070/3.0=77, 5.1=71...(52) HB2 LYS 48 + HE2 LYS 48 OK 89 99 90 100 3.6-4.9 4.9=83, 1155/3.0=23...(32) HB3 LYS 85 + HE3 LYS 85 OK 89 89 100 100 2.0-4.5 4.8=85, 3.0/2652=40...(45) HB3 LYS 93 + HE3 LYS 93 OK 76 76 100 100 4.0-4.5 3070/3.0=77, 5.1=71...(53) HB2 LYS 48 + HE3 LYS 48 OK 64 98 65 100 2.8-5.4 4.9=83, 2.9/1220=28...(32) HB3 LYS 76 - HE2 LYS 85 far 9 88 10 - 4.3-8.7 HB3 LYS 76 - HE3 LYS 85 far 0 83 0 - 4.9-8.7 HB3 ARG 89 - HE3 LYS 93 far 0 57 0 - 5.8-8.4 HB3 ARG 89 - HE2 LYS 93 far 0 71 0 - 6.7-9.5 HB ILE 101 - HE3 LYS 93 far 0 55 0 - 9.2-12.8 HB ILE 101 - HE2 LYS 61 far 0 43 0 - 9.5-13.4 HB ILE 101 - HE2 LYS 93 far 0 68 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 1220 from cnoeabs.peaks (1.45, 2.95, 41.80 ppm; 3.79 A increased from 3.37 A): 2 out of 8 assignments used, quality = 1.00: HG2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.3-4.0 3.6=100 * HG2 LYS 48 + HE2 LYS 48 OK 85 100 85 100 2.1-4.2 3.6=100 HB2 LYS 76 - HE2 LYS 85 far 10 97 10 - 2.8-7.2 HB2 LYS 76 - HE3 LYS 85 far 9 93 10 - 3.3-7.2 HG3 LYS 86 - HE3 LYS 85 far 0 77 0 - 6.1-10.6 HG3 LYS 86 - HE2 LYS 85 far 0 82 0 - 6.2-10.5 HG12 ILE 91 - HE2 LYS 85 far 0 75 0 - 8.0-11.9 HG12 ILE 91 - HE3 LYS 85 far 0 70 0 - 8.1-11.9 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 2.2-3.6 3.6=100 HG3 LYS 48 + HE3 LYS 48 OK 94 99 95 100 2.0-4.1 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 2.3-3.0 2.9=100 HD3 LYS 85 + HE3 LYS 85 OK 60 60 100 100 2.4-3.0 2.9=100 HB2 LEU 87 - HE3 LYS 85 far 0 88 0 - 3.9-7.7 HB2 LEU 87 - HE2 LYS 85 far 0 93 0 - 4.7-7.4 HG3 ARG 49 - HE3 LYS 48 far 0 93 0 - 5.6-9.3 HG3 ARG 49 - HE2 LYS 48 far 0 95 0 - 6.0-9.5 HB2 LEU 97 - HE2 LYS 93 far 0 100 0 - 7.1-10.8 HB2 LEU 97 - HE3 LYS 93 far 0 89 0 - 7.3-10.4 HB2 LEU 97 - HE2 LYS 61 far 0 73 0 - 8.8-12.5 HB2 LEU 97 - HE3 LYS 61 far 0 73 0 - 8.8-12.6 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 16 assignments used, quality = 1.00: * HD2 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.3-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 98 98 100 100 2.2-3.0 3.0=100 HD2 LYS 93 + HE2 LYS 93 OK 96 96 100 100 2.4-3.0 3.0=100 HD3 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.5-3.0 3.0=100 HD2 LYS 93 + HE3 LYS 93 OK 82 82 100 100 2.2-2.7 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 78 78 100 100 2.2-2.7 3.0=100 HG2 ARG 89 - HE3 LYS 93 far 0 90 0 - 4.9-9.4 HG2 ARG 89 - HE2 LYS 93 far 0 100 0 - 5.6-10.4 HG LEU 97 - HE2 LYS 93 far 0 87 0 - 6.7-10.3 HG LEU 97 - HE3 LYS 93 far 0 72 0 - 7.6-10.2 HB2 LEU 95 - HE2 LYS 93 far 0 100 0 - 8.8-12.0 HG2 ARG 89 - HE3 LYS 85 far 0 97 0 - 9.0-14.6 HG2 ARG 89 - HE2 LYS 85 far 0 100 0 - 9.8-14.8 HB2 MET 68 - HE2 LYS 93 far 0 100 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 1223 from cnoeabs.peaks (1.67, 2.95, 41.80 ppm; 3.31 A): 8 out of 22 assignments used, quality = 1.00: * HD3 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 98 98 100 100 2.3-3.0 3.0=100 HD2 LYS 93 + HE3 LYS 93 OK 88 88 100 100 2.2-2.7 3.0=100 HD3 LYS 93 + HE2 LYS 93 OK 78 78 100 100 2.5-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 64 64 100 100 2.2-2.7 3.0=100 HB2 LYS 85 - HE2 LYS 85 far 10 65 15 - 3.1-4.9 HB2 LYS 85 - HE3 LYS 85 far 9 60 15 - 2.1-5.1 HG2 ARG 89 - HE3 LYS 93 far 0 87 0 - 4.9-9.4 HG2 ARG 89 - HE2 LYS 93 far 0 99 0 - 5.6-10.4 HG LEU 97 - HE2 LYS 93 far 0 96 0 - 6.7-10.3 HD2 LYS 86 - HE3 LYS 85 far 0 58 0 - 7.1-9.9 HD2 LYS 86 - HE2 LYS 85 far 0 62 0 - 7.3-9.9 HB ILE 58 - HE3 LYS 61 far 0 39 0 - 7.6-10.7 HG LEU 97 - HE3 LYS 93 far 0 83 0 - 7.6-10.2 HB ILE 58 - HE2 LYS 61 far 0 39 0 - 8.1-10.6 HB2 LEU 95 - HE2 LYS 93 far 0 99 0 - 8.8-12.0 HG2 ARG 89 - HE3 LYS 85 far 0 95 0 - 9.0-14.6 HG2 ARG 89 - HE2 LYS 85 far 0 99 0 - 9.8-14.8 HB2 MET 68 - HE2 LYS 93 far 0 96 0 - 9.9-12.4 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; 6.23 A increased from 4.98 A): 4 out of 10 assignments used, quality = 1.00: * HA LYS 48 + HE3 LYS 48 OK 100 100 100 100 4.8-6.4 6.0=100 HA LYS 48 + HE2 LYS 48 OK 99 99 100 100 4.9-6.2 6.0=100 HA ALA 60 + HE3 LYS 61 OK 51 86 60 98 4.8-8.2 8323/4.8=64, 1644/7.2=55...(8) HA ALA 60 + HE2 LYS 61 OK 38 86 45 99 3.9-7.4 8323/4.8=64, 1644/7.2=55...(8) HA LYS 86 - HE3 LYS 85 far 0 80 0 - 7.2-9.6 HA3 GLY 94 - HE2 LYS 93 far 0 100 0 - 7.4-8.8 HA LYS 86 - HE2 LYS 85 far 0 80 0 - 7.7-9.4 HA GLU 75 - HE2 LYS 85 far 0 73 0 - 8.5-12.6 HA GLU 75 - HE3 LYS 85 far 0 72 0 - 8.8-13.0 HA3 GLY 94 - HE3 LYS 93 far 0 97 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 1229 from cnoeabs.peaks (1.87, 2.95, 41.80 ppm; 4.49 A): 9 out of 14 assignments used, quality = 1.00: HB3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.9-4.6 4.9=78, 2.9/1220=27...(34) HB3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.2-4.0 4.8=80, 3.0/2652=42...(45) HB3 LYS 85 + HE3 LYS 85 OK 98 98 100 100 2.0-4.5 4.8=80, 2640/2.9=40...(45) HB3 LYS 48 + HE2 LYS 48 OK 98 98 100 100 3.4-4.6 4.9=78, 6443/7.0=26...(34) HB2 LYS 48 + HE2 LYS 48 OK 79 99 80 100 3.6-4.9 4.9=78, 2264/3.6=26...(32) HB3 LYS 93 + HE2 LYS 93 OK 77 77 100 100 3.9-4.4 2.9/3105=81, 5.1=67...(52) HB3 LYS 93 + HE3 LYS 93 OK 72 72 100 100 4.0-4.5 5.1=67, 3070/3.0=65...(53) HB2 LYS 93 + HE2 LYS 93 OK 67 67 100 100 4.0-4.6 2.9/3105=81, 5.1=67...(53) * HB2 LYS 48 + HE3 LYS 48 OK 65 100 65 100 2.8-5.4 4.9=78, 2.9/1220=27...(32) HB3 LYS 76 - HE2 LYS 85 far 10 96 10 - 4.3-8.7 HB2 LYS 93 - HE3 LYS 93 far 0 63 0 - 4.8-5.4 HB3 LYS 76 - HE3 LYS 85 far 0 96 0 - 4.9-8.7 HB3 LEU 126 - HE2 LYS 85 far 0 62 0 - 9.3-13.5 HB3 LEU 126 - HE3 LYS 85 far 0 62 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 1230 from cnoeabs.peaks (1.87, 2.95, 41.80 ppm; 4.48 A): 8 out of 15 assignments used, quality = 1.00: * HB3 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.9-4.6 4.9=77, 2.9/1220=27...(34) HB3 LYS 48 + HE2 LYS 48 OK 99 99 100 100 3.4-4.6 4.9=77, 6444/7.0=26...(34) HB3 LYS 85 + HE2 LYS 85 OK 94 94 100 100 2.2-4.0 4.8=80, 3.0/2652=42...(45) HB3 LYS 85 + HE3 LYS 85 OK 94 94 100 100 2.0-4.5 4.8=80, 3.0/2652=39...(45) HB3 LYS 93 + HE2 LYS 93 OK 89 89 100 100 3.9-4.4 2.9/3105=80, 3070/3.0=75...(52) HB3 LYS 93 + HE3 LYS 93 OK 85 85 100 100 4.0-4.5 3070/3.0=75, 5.1=66...(53) HB2 LYS 48 + HE2 LYS 48 OK 78 98 80 100 3.6-4.9 4.9=77, 1155/3.0=23...(32) HB2 LYS 48 + HE3 LYS 48 OK 64 99 65 100 2.8-5.4 4.9=77, 2.9/1220=27...(32) HB3 LYS 76 - HE2 LYS 85 far 9 88 10 - 4.3-8.7 HB3 LYS 76 - HE3 LYS 85 far 0 88 0 - 4.9-8.7 HB3 ARG 89 - HE3 LYS 93 far 0 65 0 - 5.8-8.4 HB3 ARG 89 - HE2 LYS 93 far 0 70 0 - 6.7-9.5 HB ILE 101 - HE3 LYS 93 far 0 63 0 - 9.2-12.8 HB ILE 101 - HE2 LYS 61 far 0 53 0 - 9.5-13.4 HB ILE 101 - HE2 LYS 93 far 0 67 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 1231 from cnoeabs.peaks (1.45, 2.95, 41.80 ppm; 3.74 A increased from 3.33 A): 2 out of 8 assignments used, quality = 1.00: * HG2 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.3-4.0 3.6=100 HG2 LYS 48 + HE2 LYS 48 OK 85 99 85 100 2.1-4.2 3.6=100 HB2 LYS 76 - HE2 LYS 85 far 10 97 10 - 2.8-7.2 HB2 LYS 76 - HE3 LYS 85 far 10 97 10 - 3.3-7.2 HG3 LYS 86 - HE3 LYS 85 far 0 82 0 - 6.1-10.6 HG3 LYS 86 - HE2 LYS 85 far 0 82 0 - 6.2-10.5 HG12 ILE 91 - HE2 LYS 85 far 0 75 0 - 8.0-11.9 HG12 ILE 91 - HE3 LYS 85 far 0 75 0 - 8.1-11.9 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: 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 2.3-3.0 2.9=100 HG3 LYS 48 + HE2 LYS 48 OK 65 99 70 93 2.2-3.6 3.6=65, 1.8/1220=15...(33) HD3 LYS 85 + HE3 LYS 85 OK 64 64 100 100 2.4-3.0 2.9=100 * HG3 LYS 48 + HE3 LYS 48 OK 51 100 55 93 2.0-4.1 3.6=65, 1.8/1220=19...(33) HB2 LEU 87 - HE3 LYS 85 far 0 92 0 - 3.9-7.7 HB2 LEU 87 - HE2 LYS 85 far 0 93 0 - 4.7-7.4 HG3 ARG 49 - HE3 LYS 48 far 0 95 0 - 5.6-9.3 HG3 ARG 49 - HE2 LYS 48 far 0 93 0 - 6.0-9.5 HB2 LEU 97 - HE2 LYS 93 far 0 99 0 - 7.1-10.8 HB2 LEU 97 - HE3 LYS 93 far 0 96 0 - 7.3-10.4 HB2 LEU 97 - HE2 LYS 61 far 0 86 0 - 8.8-12.5 HB2 LEU 97 - HE3 LYS 61 far 0 86 0 - 8.8-12.6 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 16 assignments used, quality = 1.00: * HD2 LYS 48 + HE3 LYS 48 OK 99 100 100 99 2.3-3.0 3.0=98, 1178/3.6=19...(10) HD2 LYS 48 + HE2 LYS 48 OK 98 99 100 99 2.2-3.0 3.0=98, 1178/3.6=19...(10) HD3 LYS 48 + HE3 LYS 48 OK 98 99 100 99 2.2-3.0 3.0=98, 1179/3.6=19...(10) HD3 LYS 48 + HE2 LYS 48 OK 97 98 100 99 2.2-3.0 3.0=98, 1179/3.6=19...(11) HD2 LYS 93 + HE2 LYS 93 OK 95 95 100 100 2.4-3.0 3.0=98, 3.0/3105=39...(34) HD3 LYS 93 + HE2 LYS 93 OK 91 91 100 100 2.5-3.0 3.0=98, 3.0/3105=39...(34) HD2 LYS 93 + HE3 LYS 93 OK 90 90 100 100 2.2-2.7 3.0=98, ~3105=22...(41) HD3 LYS 93 + HE3 LYS 93 OK 86 86 100 100 2.2-2.7 3.0=98, 3052/3.8=33...(41) HG2 ARG 89 - HE3 LYS 93 far 0 97 0 - 4.9-9.4 HG2 ARG 89 - HE2 LYS 93 far 0 100 0 - 5.6-10.4 HG LEU 97 - HE2 LYS 93 far 0 86 0 - 6.7-10.3 HG LEU 97 - HE3 LYS 93 far 0 81 0 - 7.6-10.2 HB2 LEU 95 - HE2 LYS 93 far 0 100 0 - 8.8-12.0 HG2 ARG 89 - HE3 LYS 85 far 0 100 0 - 9.0-14.6 HG2 ARG 89 - HE2 LYS 85 far 0 100 0 - 9.8-14.8 HB2 MET 68 - HE2 LYS 93 far 0 99 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 1234 from cnoeabs.peaks (1.67, 2.95, 41.80 ppm; 3.37 A): 8 out of 22 assignments used, quality = 1.00: * HD3 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 2.2-3.0 3.0=100 HD2 LYS 93 + HE2 LYS 93 OK 99 99 100 100 2.4-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.3-3.0 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 98 98 100 100 2.2-3.0 3.0=100 HD2 LYS 93 + HE3 LYS 93 OK 96 96 100 100 2.2-2.7 3.0=100 HD3 LYS 93 + HE2 LYS 93 OK 77 77 100 100 2.5-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 72 72 100 100 2.2-2.7 3.0=100 HB2 LYS 85 - HE3 LYS 85 poor 13 64 20 - 2.1-5.1 HB2 LYS 85 - HE2 LYS 85 far 10 65 15 - 3.1-4.9 HG2 ARG 89 - HE3 LYS 93 far 0 95 0 - 4.9-9.4 HG2 ARG 89 - HE2 LYS 93 far 0 98 0 - 5.6-10.4 HG LEU 97 - HE2 LYS 93 far 0 96 0 - 6.7-10.3 HD2 LYS 86 - HE3 LYS 85 far 0 62 0 - 7.1-9.9 HD2 LYS 86 - HE2 LYS 85 far 0 62 0 - 7.3-9.9 HB ILE 58 - HE3 LYS 61 far 0 48 0 - 7.6-10.7 HG LEU 97 - HE3 LYS 93 far 0 92 0 - 7.6-10.2 HB ILE 58 - HE2 LYS 61 far 0 48 0 - 8.1-10.6 HB2 LEU 95 - HE2 LYS 93 far 0 98 0 - 8.8-12.0 HG2 ARG 89 - HE3 LYS 85 far 0 98 0 - 9.0-14.6 HG2 ARG 89 - HE2 LYS 85 far 0 99 0 - 9.8-14.8 HB2 MET 68 - HE2 LYS 93 far 0 96 0 - 9.9-12.4 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 2.6-2.9 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 2.2-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 1242 from cnoeabs.peaks (1.39, 4.27, 55.41 ppm; 3.97 A increased from 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 49 + HA ARG 49 OK 100 100 100 100 3.8-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 1243 from cnoeabs.peaks (1.61, 4.27, 55.41 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 49 + HA ARG 49 OK 100 100 100 100 2.9-3.6 3.9=96, 6467/2.9=60...(15) HG3 LYS 48 - HA ARG 49 far 0 95 0 - 4.4-6.7 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 3.8-4.9 5.2=100 HG2 PRO 118 - HA ARG 49 far 0 90 0 - 7.8-8.7 HB2 PRO 52 - HA ARG 49 far 0 90 0 - 8.4-8.8 HG2 GLU 122 - HA ARG 49 far 0 99 0 - 9.7-12.0 Violated in 0 structures by 0.00 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 4.6-5.5 5.2=100 HA TYR 119 - HA ARG 49 far 0 100 0 - 9.6-11.2 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 3.2-3.4 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 - 7.4-8.6 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 5 assignments used, quality = 1.00: * HA ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.6-2.9 3.0=100 HA2 GLY 50 - HB2 ARG 49 far 0 97 0 - 4.6-5.9 HA PRO 118 - HB2 ARG 49 far 0 99 0 - 7.3-8.9 HA ARG 140 - HB3 ARG 109 far 0 38 0 - 9.1-10.4 HA ALA 135 - HB3 ARG 109 far 0 35 0 - 9.4-10.9 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 - 6.0-7.9 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 6 assignments used, quality = 1.00: * HG2 ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.2-2.4 3.0=100 HB2 ARG 109 + HB3 ARG 109 OK 38 38 100 100 1.8-1.8 1.8=100 HB VAL 82 - HB3 ARG 109 far 0 32 0 - 6.0-7.9 HG LEU 132 - HB3 ARG 109 far 0 36 0 - 7.8-9.0 HG2 LYS 86 - HB3 ARG 109 far 0 38 0 - 9.1-10.5 HD2 LYS 114 - HB3 ARG 109 far 0 26 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 1252 from cnoeabs.peaks (1.61, 1.74, 30.11 ppm; 4.31 A): 1 out of 5 assignments used, quality = 1.00: * HG3 ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.9-3.0 3.0=100 HG3 LYS 48 - HB2 ARG 49 far 5 95 5 - 3.7-8.4 HG LEU 108 - HB3 ARG 109 far 0 37 0 - 6.3-6.8 HB2 LEU 79 - HB3 ARG 109 far 0 28 0 - 7.5-8.5 HB2 LEU 87 - HB3 ARG 109 far 0 39 0 - 9.3-13.0 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 4 assignments used, quality = 1.00: * HD2 ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.6-3.9 3.7=100 HG2 PRO 118 - HB2 ARG 49 far 0 90 0 - 5.4-6.8 HB2 PRO 52 - HB2 ARG 49 far 0 90 0 - 7.5-8.9 HG2 GLU 122 - HB2 ARG 49 far 0 99 0 - 8.8-11.7 Violated in 1 structures by 0.00 A. Peak 1254 from cnoeabs.peaks (3.08, 1.74, 30.11 ppm; 3.96 A): 1 out of 5 assignments used, quality = 1.00: * HD3 ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.7-3.8 3.7=100 HB3 TRP 88 - HB3 ARG 109 far 0 35 0 - 6.3-7.9 HA TYR 119 - HB2 ARG 49 far 0 100 0 - 7.3-9.8 HE2 LYS 86 - HB3 ARG 109 far 0 33 0 - 8.7-10.4 HE3 LYS 86 - HB3 ARG 109 far 0 32 0 - 9.8-11.0 Violated in 0 structures by 0.00 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 3.7-3.9 4.7=100 H VAL 82 - HB3 ARG 109 far 0 24 0 - 8.1-10.0 H GLU 122 - HB2 ARG 49 far 0 87 0 - 9.8-11.9 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 1 assignment used, quality = 1.00: * H ARG 49 + HB3 ARG 49 OK 100 100 100 100 2.8-3.6 3.7=100 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 2.2-2.3 3.0=100 HA2 GLY 50 - HB3 ARG 49 far 0 97 0 - 5.4-6.3 HA PRO 118 - HB3 ARG 49 far 0 99 0 - 7.0-8.6 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 2.9-3.0 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 2.5-2.7 3.0=100 HG3 LYS 48 - HB3 ARG 49 far 0 95 0 - 4.9-8.1 Violated in 0 structures by 0.00 A. Peak 1262 from cnoeabs.peaks (2.07, 1.34, 30.11 ppm; 4.84 A): 1 out of 4 assignments used, quality = 1.00: * HD2 ARG 49 + HB3 ARG 49 OK 100 100 100 100 2.0-3.5 3.7=100 HG2 PRO 118 - HB3 ARG 49 far 0 90 0 - 5.9-6.9 HG2 GLU 122 - HB3 ARG 49 far 0 99 0 - 8.0-10.9 HB2 PRO 52 - HB3 ARG 49 far 0 90 0 - 8.9-9.6 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 2.6-3.7 3.7=100 HA TYR 119 - HB3 ARG 49 far 0 100 0 - 7.6-9.6 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 4.3-4.6 4.7=99 H GLU 122 - HB3 ARG 49 far 0 87 0 - 9.5-11.4 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 3 assignments used, quality = 1.00: * H ARG 49 + HG2 ARG 49 OK 100 100 100 100 2.1-3.3 6466=100, 6458/1.8=82...(15) H LYS 114 - HG LEU 116 far 0 72 0 - 5.7-6.3 H LYS 114 - HG LEU 132 far 0 90 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 1266 from cnoeabs.peaks (4.27, 1.39, 26.78 ppm; 4.02 A): 1 out of 7 assignments used, quality = 1.00: * HA ARG 49 + HG2 ARG 49 OK 100 100 100 100 3.8-3.9 3.9=100 HA2 GLY 50 - HG2 ARG 49 far 0 97 0 - 4.5-6.4 HA PRO 118 - HG2 ARG 49 far 0 99 0 - 6.9-8.8 HA ALA 135 - HG LEU 132 far 0 84 0 - 7.2-7.5 HA PRO 118 - HG LEU 116 far 0 69 0 - 9.8-9.9 HA PRO 118 - HG LEU 132 far 0 87 0 - 9.8-10.8 HA3 GLY 78 - HG LEU 132 far 0 87 0 - 9.9-10.7 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 5 assignments used, quality = 1.00: * HB2 ARG 49 + HG2 ARG 49 OK 100 100 100 100 2.2-2.4 3.0=100 HG LEU 66 - HG LEU 116 far 0 58 0 - 3.9-5.4 HB ILE 83 - HG LEU 132 far 0 82 0 - 6.1-6.3 HB3 ARG 109 - HG LEU 132 far 0 71 0 - 7.8-9.0 HG3 ARG 140 - HG LEU 132 far 0 90 0 - 8.6-10.9 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 2.9-3.0 3.0=100 HB VAL 82 - HG LEU 132 far 0 53 0 - 9.4-9.6 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 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 far 0 95 0 - 5.5-7.9 HB2 LEU 79 - HG LEU 132 far 0 71 0 - 7.2-7.3 HB2 LEU 79 - HG LEU 116 far 0 55 0 - 7.6-8.3 HB3 LEU 64 - HG LEU 116 far 0 72 0 - 7.8-9.3 HB3 LEU 26 - HG LEU 116 far 0 51 0 - 9.5-10.8 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 9 assignments used, quality = 1.00: * HD2 ARG 49 + HG2 ARG 49 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 PRO 118 + HG2 ARG 49 OK 22 90 25 98 4.3-5.9 ~10983=45, ~11511=39...(16) HB2 PRO 52 - HG2 ARG 49 far 0 90 0 - 6.5-7.9 HB2 PRO 129 - HG LEU 132 far 0 88 0 - 6.9-7.1 HG2 PRO 118 - HG LEU 116 far 0 59 0 - 7.7-8.1 HB2 GLU 131 - HG LEU 132 far 0 76 0 - 7.7-7.8 HB VAL 53 - HG LEU 116 far 0 40 0 - 7.9-9.3 HG2 GLU 122 - HG2 ARG 49 far 0 99 0 - 8.2-11.5 HB VAL 53 - HG2 ARG 49 far 0 65 0 - 9.1-9.9 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 5 assignments used, quality = 1.00: * HD3 ARG 49 + HG2 ARG 49 OK 100 100 100 100 2.2-2.5 3.0=100 HA TYR 119 - HG2 ARG 49 far 0 100 0 - 7.2-9.2 HA TYR 119 - HG LEU 116 far 0 71 0 - 8.9-9.3 HD3 ARG 49 - HG LEU 116 far 0 72 0 - 9.5-11.4 HA2 GLY 78 - HG LEU 132 far 0 90 0 - 10.0-10.8 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 2.8-4.4 6476=100, 6477/1.8=97...(9) H LEU 66 - HG LEU 116 far 0 59 0 - 6.3-6.8 H GLU 122 - HG2 ARG 49 far 0 87 0 - 9.5-11.5 H VAL 82 - HG LEU 132 far 0 62 0 - 9.5-9.7 HD21 ASN 130 - HG LEU 132 far 0 81 0 - 9.6-10.0 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 1 assignment used, quality = 0.95: * H ARG 49 + HG3 ARG 49 OK 95 100 95 100 1.7-4.2 6467=100, 6466/1.8=86...(16) Violated in 1 structures by 0.02 A. Peak 1275 from cnoeabs.peaks (4.27, 1.61, 26.78 ppm; 4.19 A): 1 out of 15 assignments used, quality = 1.00: * HA ARG 49 + HG3 ARG 49 OK 100 100 100 100 2.9-3.6 3.9=100 HA GLU 142 - HG2 ARG 144 poor 10 32 30 - 3.8-9.8 HA GLU 142 - HG2 ARG 141 far 6 38 15 - 3.6-6.4 HA GLU 142 - HG3 ARG 144 far 4 42 10 - 3.2-9.5 HA ARG 140 - HG3 ARG 144 far 0 67 0 - 4.9-11.6 HA2 GLY 50 - HG3 ARG 49 far 0 97 0 - 5.0-6.5 HA SER 138 - HG2 ARG 141 far 0 58 0 - 5.1-5.6 HA ARG 140 - HG2 ARG 144 far 0 52 0 - 5.3-11.3 HB THR 92 - HG LEU 108 far 0 50 0 - 5.9-6.1 HA ARG 140 - HG2 ARG 141 far 0 60 0 - 6.7-7.3 HA ARG 89 - HG LEU 108 far 0 69 0 - 6.8-7.4 HA PRO 118 - HG3 ARG 49 far 0 99 0 - 7.2-8.9 HB THR 99 - HG LEU 108 far 0 90 0 - 8.8-9.4 HA SER 138 - HG3 ARG 144 far 0 64 0 - 8.9-14.6 HA SER 138 - HG2 ARG 144 far 0 50 0 - 9.0-14.3 Violated in 0 structures by 0.00 A. Peak 1276 from cnoeabs.peaks (1.74, 1.61, 26.78 ppm; 3.03 A increased from 2.85 A): 3 out of 10 assignments used, quality = 1.00: * HB2 ARG 49 + HG3 ARG 49 OK 100 100 100 100 2.9-3.0 3.0=100 HB3 ARG 144 + HG3 ARG 144 OK 62 62 100 100 2.2-3.0 3.0=100 HB3 ARG 144 + HG2 ARG 144 OK 48 48 100 100 2.3-3.0 3.0=100 HG3 ARG 140 - HG2 ARG 141 far 0 61 0 - 4.2-8.7 HB3 ARG 144 - HG2 ARG 141 far 0 55 0 - 4.7-11.2 HB3 ARG 109 - HG LEU 108 far 0 73 0 - 6.3-6.8 HG3 ARG 140 - HG3 ARG 144 far 0 68 0 - 6.9-14.3 HG LEU 95 - HG LEU 108 far 0 75 0 - 7.0-7.6 HG3 ARG 140 - HG2 ARG 144 far 0 53 0 - 7.6-13.9 HG3 ARG 89 - HG LEU 108 far 0 79 0 - 7.9-10.7 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 2.5-2.7 3.0=100 QB ALA 60 - HG LEU 108 far 0 91 0 - 7.4-7.9 HB VAL 82 - HG LEU 108 far 0 55 0 - 9.2-9.5 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 4 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 - 6.3-7.1 HB2 LEU 69 - HG LEU 108 far 0 92 0 - 7.8-8.3 HB VAL 82 - HG LEU 108 far 0 81 0 - 9.2-9.5 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 9 assignments used, quality = 1.00: * HD2 ARG 49 + HG3 ARG 49 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 142 - HG3 ARG 144 far 0 39 0 - 5.0-10.4 HG2 PRO 118 - HG3 ARG 49 far 0 90 0 - 5.1-6.4 HB3 GLU 142 - HG2 ARG 144 far 0 29 0 - 5.6-10.6 HB3 GLU 142 - HG2 ARG 141 far 0 34 0 - 5.7-8.4 HB2 PRO 52 - HG3 ARG 49 far 0 90 0 - 6.6-8.9 HG2 GLU 122 - HG3 ARG 49 far 0 99 0 - 7.5-10.3 HG2 PRO 98 - HG LEU 108 far 0 60 0 - 8.8-9.6 HB VAL 53 - HG3 ARG 49 far 0 65 0 - 9.4-11.7 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 5 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 - 5.8-6.4 HA TYR 119 - HG3 ARG 49 far 0 100 0 - 7.5-8.7 HE2 LYS 86 - HG2 ARG 141 far 0 52 0 - 9.6-11.9 HE3 LYS 86 - HG2 ARG 141 far 0 51 0 - 9.7-12.6 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 2.6-3.9 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 2.0-3.5 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 1 assignment used, quality = 1.00: * HG2 ARG 49 + HD2 ARG 49 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1288 from cnoeabs.peaks (1.61, 2.07, 44.17 ppm; 4.43 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 0 95 0 - 6.5-9.4 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 - 5.8-7.8 Violated in 0 structures by 0.00 A. Peak 1293 from cnoeabs.peaks (4.27, 3.08, 44.17 ppm; 5.58 A increased from 5.25 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 49 + HD3 ARG 49 OK 100 100 100 100 4.6-5.5 5.2=100 HA PRO 118 + HD3 ARG 49 OK 44 99 45 100 4.8-6.9 2.3/11511=91...(13) HA2 GLY 50 - HD3 ARG 49 far 0 97 0 - 6.8-8.3 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 2.7-3.8 3.7=100 Violated in 0 structures by 0.00 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 2.6-3.7 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 2.2-2.5 3.0=100 HG LEU 116 - HD3 ARG 49 far 0 90 0 - 9.5-11.4 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 0 95 0 - 6.0-8.8 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 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 80 90 95 94 2.9-3.9 1.8/10983=47...(20) HG2 GLU 122 - HD3 ARG 49 far 0 99 0 - 5.8-9.7 HB2 PRO 52 - HD3 ARG 49 far 0 90 0 - 7.4-10.0 HB VAL 53 - HD3 ARG 49 far 0 65 0 - 8.7-11.1 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 2.4-3.0 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 - 5.1-5.8 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 3.0-3.4 3.6=100 H GLN 47 - HA2 GLY 50 far 0 76 0 - 7.1-7.9 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 2.3-3.0 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 - 4.5-5.1 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 3.1-3.5 3.6=100 H GLN 47 - HA3 GLY 50 far 0 76 0 - 6.4-7.7 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 2.3-2.5 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 3.1-3.5 4.0=100 H GLN 47 - HB THR 51 far 0 76 0 - 7.0-7.6 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 2 assignments used, quality = 1.00: * HA THR 51 + HB THR 51 OK 100 100 100 100 2.3-2.5 3.0=100 HA LEU 116 - HB THR 51 far 0 99 0 - 9.8-10.6 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): 1 out of 2 assignments used, quality = 1.00: * H THR 51 + QG2 THR 51 OK 100 100 100 100 1.9-2.4 6489=100, 6484/8192=39...(17) H GLN 47 - QG2 THR 51 far 0 76 0 - 4.1-4.8 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 far 0 99 0 - 6.5-7.2 HA TYR 117 - QG2 THR 51 far 0 68 0 - 7.3-8.3 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 2.1-2.2 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 2.1-2.2 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 2.9-3.1 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 2.9-3.1 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 3.9-3.9 3.0=100 HD2 ARG 49 - HD2 PRO 52 far 0 90 0 - 7.8-10.0 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 2 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 4.0-4.0 3.0=100 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 2 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 4.0-4.0 3.0=100 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 1 assignment used, quality = 1.00: * HG3 PRO 52 + HD2 PRO 52 OK 100 100 100 100 2.3-2.7 2.3=100 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 3.0-3.0 3.0=100 HD2 ARG 49 - HD3 PRO 52 far 0 90 0 - 7.3-9.1 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 2 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 3.9-3.9 3.0=100 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 2 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 3.9-3.9 3.0=100 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 1 assignment used, quality = 1.00: * HG3 PRO 52 + HD3 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 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): 1 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 far 0 92 0 - 4.6-5.6 HB2 PRO 52 - HA VAL 53 far 0 53 0 - 5.6-6.0 HG3 PRO 98 - HA THR 99 far 0 96 0 - 6.2-6.9 HD2 ARG 49 - HA PRO 52 far 0 90 0 - 7.1-9.4 HB2 GLU 90 - HA THR 99 far 0 56 0 - 9.3-10.4 HD2 ARG 49 - HA VAL 53 far 0 43 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 1343 from cnoeabs.peaks (1.94, 4.10, 62.73 ppm; 4.72 A): 3 out of 9 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 52 + HA VAL 53 OK 39 53 100 74 4.2-4.9 2.3/9845=18, ~1385=14...(11) HG2 PRO 52 - HA VAL 53 far 8 53 15 - 4.8-6.9 HB2 ARG 89 - HA THR 99 far 5 95 5 - 4.9-6.9 HB3 PRO 98 - HA THR 99 far 0 86 0 - 6.1-6.4 HB2 MET 59 - HA THR 99 far 0 80 0 - 7.8-10.0 HB ILE 56 - HA VAL 53 far 0 40 0 - 8.3-9.1 HB2 PRO 118 - HA PRO 52 far 0 90 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 1344 from cnoeabs.peaks (1.94, 4.10, 62.73 ppm; 4.73 A): 3 out of 9 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 52 + HA VAL 53 OK 39 53 100 74 4.2-4.9 2.3/9845=18, ~1385=14...(11) HG2 PRO 52 - HA VAL 53 far 8 53 15 - 4.8-6.9 HB2 ARG 89 - HA THR 99 far 5 95 5 - 4.9-6.9 HB3 PRO 98 - HA THR 99 far 0 88 0 - 6.1-6.4 HB2 MET 59 - HA THR 99 far 0 78 0 - 7.8-10.0 HB ILE 56 - HA VAL 53 far 0 41 0 - 8.3-9.1 HB2 PRO 118 - HA PRO 52 far 0 89 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 1345 from cnoeabs.peaks (2.00, 4.10, 62.73 ppm; 5.17 A): 1 out of 5 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 59 - HA THR 99 far 13 89 15 - 5.0-6.6 HG3 PRO 52 - HA VAL 53 far 5 53 10 - 4.8-6.7 HB2 GLU 90 - HA THR 99 far 0 61 0 - 9.3-10.4 HB3 GLU 90 - HA THR 99 far 0 95 0 - 9.7-10.8 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 2.2-2.6 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 0 88 0 - 5.5-6.7 H ILE 56 - HA VAL 53 far 0 28 0 - 7.1-7.7 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 VAL 53 - HB2 PRO 52 far 0 87 0 - 5.6-6.0 HA LYS 34 - HB2 PRO 33 far 0 49 0 - 5.7-5.7 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 3 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 HB2 LYS 34 - HB2 PRO 33 far 0 45 0 - 7.0-7.2 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 3 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 HB2 LYS 34 - HB2 PRO 33 far 0 47 0 - 7.0-7.2 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 3 assignments used, quality = 1.00: * HG3 PRO 52 + HB2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLU 37 - HB2 PRO 33 far 0 69 0 - 6.8-8.1 HB3 GLU 37 - HB2 PRO 33 far 0 73 0 - 8.2-9.4 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 3.9-3.9 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): 1 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 VAL 53 - HB3 PRO 52 far 0 87 0 - 4.2-4.9 HA THR 99 - HB3 PRO 98 far 0 79 0 - 6.1-6.4 Violated in 0 structures by 0.00 A. Peak 1358 from cnoeabs.peaks (2.05, 1.94, 32.05 ppm; 2.68 A): 2 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 2.3-2.3 2.3=100 HG2 PRO 98 - HB3 PRO 98 far 0 76 0 - 3.0-3.0 HB3 LYS 61 - HB3 PRO 98 far 0 62 0 - 7.6-10.6 HB3 GLN 62 - HB3 PRO 98 far 0 70 0 - 8.6-10.4 HD2 ARG 49 - HB3 PRO 52 far 0 90 0 - 9.7-11.8 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 3 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 59 - HB3 PRO 98 far 0 73 0 - 7.9-8.8 QE MET 11 - HB3 PRO 98 far 0 80 0 - 9.2-11.4 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 2 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 poor 12 87 25 55 4.8-6.9 9845/1.8=35, 3.0/6494=18...(4) 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 6 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 - 4.6-11.7 HB3 LYS 61 - HG2 PRO 12 far 0 68 0 - 4.7-8.4 HB3 GLN 62 - HG3 PRO 12 far 0 67 0 - 5.5-13.3 HB3 LYS 61 - HG3 PRO 12 far 0 59 0 - 5.8-10.1 HD2 ARG 49 - HG2 PRO 52 far 0 90 0 - 9.6-11.6 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): 2 out of 5 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 70 87 90 89 2.1-4.0 8017/2.3=30, 8016/2.3=28...(17) QE MET 11 - HG3 PRO 12 far 0 77 0 - 3.5-5.1 HB VAL 63 - HG2 PRO 12 far 0 80 0 - 8.3-14.2 HB VAL 63 - HG3 PRO 12 far 0 71 0 - 8.3-15.5 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): 2 out of 3 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 4.4-4.8 3598/3.9=65, 9284/3.0=63...(17) HA VAL 53 - HG3 PRO 52 far 9 87 10 - 4.8-6.7 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 2 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 - 9.5-11.6 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 4 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 - 6.7-8.5 HB ILE 56 - HB2 GLN 111 far 0 85 0 - 9.5-10.3 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 4 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 - 6.7-8.5 HB ILE 56 - HB2 GLN 111 far 0 87 0 - 9.5-10.3 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): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 52 + HG3 PRO 52 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 TYR 112 + HB2 GLN 111 OK 59 99 100 60 4.1-4.3 7366/7359=60 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 2.2-2.6 3.6=100 H ILE 56 - HA VAL 53 far 0 65 0 - 7.1-7.7 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 33 53 100 63 4.5-4.6 2.1/1385=27, 1387=25...(5) HD2 ARG 49 - HA PRO 52 far 0 28 0 - 7.1-9.4 HG2 PRO 118 - HA PRO 52 far 0 48 0 - 8.1-9.4 HG2 PRO 118 - HA VAL 53 far 0 97 0 - 9.3-10.8 HD2 ARG 49 - HA VAL 53 far 0 65 0 - 9.8-12.2 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 2.4-2.5 3.2=100 QG1 VAL 53 - HA PRO 52 far 0 53 0 - 5.5-5.5 QG2 VAL 63 - HA VAL 53 far 0 81 0 - 8.9-9.7 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 4 assignments used, quality = 1.00: * QG2 VAL 53 + HA VAL 53 OK 100 100 100 100 2.1-2.3 3.2=100 QG2 VAL 53 + HA PRO 52 OK 43 53 100 81 3.4-4.0 1396/3.6=51...(11) HG3 LYS 114 - HA VAL 53 far 0 100 0 - 8.7-10.0 QD2 LEU 26 - HA VAL 53 far 0 81 0 - 8.8-9.6 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 2.3-2.7 3.9=100 H ASN 130 - HB2 GLU 131 far 0 67 0 - 5.9-6.0 H ILE 56 - HB VAL 53 far 0 65 0 - 7.4-8.8 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 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 LEU 132 + HB2 GLU 131 OK 57 67 85 98 4.8-4.9 2.8/7661=71...(11) HA PRO 52 + HB VAL 53 OK 54 87 100 62 4.5-4.6 1385/2.1=27, 1383=25...(5) 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): 1 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 far 0 61 0 - 4.2-4.3 QG2 VAL 63 - HB VAL 53 far 0 81 0 - 8.6-9.4 QG2 ILE 136 - HB2 GLU 131 far 0 44 0 - 9.8-10.0 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 2 assignments used, quality = 1.00: * QG2 VAL 53 + HB VAL 53 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 26 - HB VAL 53 far 0 81 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 1391 from cnoeabs.peaks (8.69, 0.91, 22.18 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 53 + QG1 VAL 53 OK 100 100 100 100 3.7-3.9 4.0=100 H ILE 56 - QG1 VAL 53 far 0 65 0 - 4.4-5.4 H ILE 56 - QG1 VAL 63 far 0 35 0 - 6.7-7.2 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 7 assignments used, quality = 1.00: * HA VAL 53 + QG1 VAL 53 OK 100 100 100 100 2.4-2.5 3.2=100 HA LEU 26 - QG1 VAL 63 far 0 61 0 - 4.7-5.2 HA PRO 52 - QG1 VAL 53 far 0 87 0 - 5.5-5.5 HA LYS 24 - QG1 VAL 63 far 0 47 0 - 5.9-7.3 HA LEU 26 - QG1 VAL 53 far 0 98 0 - 7.6-8.4 HA LYS 24 - QG1 VAL 53 far 0 83 0 - 9.3-10.5 HD3 PRO 118 - QG1 VAL 53 far 0 92 0 - 9.5-10.1 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 9 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 62 65 100 96 1.9-2.5 9829/2.1=62, 1.8/9873=34...(18) HB3 GLN 62 - QG1 VAL 63 far 0 32 0 - 3.4-4.5 HB2 LEU 26 - QG1 VAL 63 far 0 39 0 - 4.8-5.9 HB2 LEU 26 - QG1 VAL 53 far 0 71 0 - 6.1-7.3 HB3 LYS 61 - QG1 VAL 63 far 0 40 0 - 7.4-8.4 HB3 GLN 25 - QG1 VAL 53 far 0 100 0 - 8.3-10.8 HG2 PRO 118 - QG1 VAL 53 far 0 97 0 - 9.0-9.6 HD2 ARG 49 - QG1 VAL 53 far 0 65 0 - 9.8-11.6 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 9 assignments used, quality = 1.00: * QG2 VAL 53 + QG1 VAL 53 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 26 - QG1 VAL 63 far 0 45 0 - 3.1-3.8 QD2 LEU 26 - QG1 VAL 53 far 0 81 0 - 5.3-6.0 HB2 LEU 116 - QG1 VAL 53 far 0 87 0 - 8.2-9.0 HG3 LYS 114 - QG1 VAL 53 far 0 100 0 - 8.7-9.6 HG2 ARG 35 - QG1 VAL 63 far 0 53 0 - 8.8-10.2 QG2 VAL 53 - QG1 VAL 63 far 0 65 0 - 9.2-9.8 QG2 THR 110 - QG1 VAL 53 far 0 76 0 - 9.3-10.0 HG2 ARG 35 - QG1 VAL 53 far 0 90 0 - 9.4-10.7 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 = 0.98: * H VAL 53 + QG2 VAL 53 OK 98 100 100 98 2.2-3.1 6501=78, 3.0/1397=64...(7) H ILE 56 - QG2 VAL 53 far 0 65 0 - 6.8-7.6 Violated in 0 structures by 0.00 A. Peak 1397 from cnoeabs.peaks (4.08, 1.05, 21.00 ppm; 3.11 A): 1 out of 5 assignments used, quality = 0.98: * HA VAL 53 + QG2 VAL 53 OK 98 100 100 98 2.1-2.3 3.2=92, 3.0/1396=42...(9) HA PRO 52 - QG2 VAL 53 far 0 87 0 - 3.4-4.0 HD3 PRO 118 - QG2 VAL 53 far 0 92 0 - 7.3-7.8 HA LEU 26 - QG2 VAL 53 far 0 98 0 - 8.9-9.9 HB THR 110 - QG2 VAL 53 far 0 65 0 - 9.9-11.3 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 - 6.5-7.2 HD2 ARG 49 - QG2 VAL 53 far 0 65 0 - 7.2-9.1 HB2 LEU 26 - QG2 VAL 53 far 0 71 0 - 7.7-8.9 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 5 assignments used, quality = 1.00: * QG1 VAL 53 + QG2 VAL 53 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 VAL 63 - QG2 VAL 53 far 0 81 0 - 7.1-7.8 QD2 LEU 29 - QG2 VAL 53 far 0 98 0 - 8.6-9.4 QG1 VAL 63 - QG2 VAL 53 far 0 100 0 - 9.2-9.8 HB2 LEU 64 - QG2 VAL 53 far 0 95 0 - 9.3-10.4 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 2 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 - 8.2-8.5 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 3 assignments used, quality = 1.00: * HG2 ARG 55 + HA ARG 55 OK 100 100 100 100 2.2-3.9 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 - 8.4-8.6 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 3 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 2.2-3.9 3.9=100 HG3 PRO 57 - HA ARG 55 far 0 63 0 - 8.4-8.6 Violated in 0 structures by 0.00 A. Peak 1405 from cnoeabs.peaks (3.18, 4.69, 55.01 ppm; 3.61 A): 0 out of 3 assignments used, quality = 0.00: HD3 ARG 55 - HA ARG 55 poor 20 99 20 - 2.1-5.4 ! HD2 ARG 55 - HA ARG 55 poor 18 100 20 88 2.5-5.4 5.3=32, 1430/2.9=25...(11) HB2 TRP 17 - HA ARG 55 far 0 65 0 - 8.9-15.7 Violated in 14 structures by 0.36 A. Peak 1406 from cnoeabs.peaks (3.19, 4.69, 55.01 ppm; 3.61 A): 0 out of 2 assignments used, quality = 0.00: HD2 ARG 55 - HA ARG 55 poor 20 99 20 - 2.5-5.4 ! HD3 ARG 55 - HA ARG 55 poor 17 100 20 87 2.1-5.4 5.3=32, 1437/2.9=29...(11) Violated in 14 structures by 0.36 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 2.2-2.5 3.6=100 H VAL 53 - HA ARG 55 far 0 65 0 - 7.6-8.8 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 2.4-3.0 3.0=100 HG3 PRO 57 - HB3 ARG 55 far 0 68 0 - 7.6-9.5 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 2.4-3.0 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 - 7.6-9.5 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 2.0-4.2 3.9=100 HD3 ARG 55 + HB3 ARG 55 OK 99 99 100 100 2.2-3.9 3.9=100 HB2 TRP 17 - HB3 ARG 55 far 0 65 0 - 9.2-16.4 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 2.2-3.9 3.9=100 HD2 ARG 55 + HB3 ARG 55 OK 99 99 100 100 2.0-4.2 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 = 0.85: * H ILE 56 + HB3 ARG 55 OK 85 100 100 85 2.4-4.1 4.4=71, 10610/3.0=32...(4) H VAL 53 - HB3 ARG 55 far 0 65 0 - 8.8-10.2 Violated in 4 structures by 0.02 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 2.2-3.9 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 + HG3 ARG 55 OK 94 100 100 94 2.4-3.0 3.0=87, 1437/3.0=17...(10) * HB3 ARG 55 + HG2 ARG 55 OK 94 100 100 94 2.2-3.0 3.0=87, 1437/3.0=17...(10) HB ILE 83 - HG2 ARG 109 far 0 26 0 - 4.8-7.1 HG2 PRO 57 - HG2 ARG 55 far 0 98 0 - 6.0-9.9 HG2 PRO 57 - HG3 ARG 55 far 0 98 0 - 6.1-10.1 HD3 LYS 86 - HG2 ARG 109 far 0 22 0 - 8.5-12.5 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 6 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 HA VAL 73 - HG2 ARG 109 far 0 38 0 - 9.0-10.7 HB2 TRP 17 - HG3 ARG 55 far 0 65 0 - 9.7-18.5 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 5 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 - 9.0-10.7 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 2.2-3.9 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 + HG3 ARG 55 OK 94 100 100 94 2.4-3.0 3.0=87, 1437/3.0=17...(10) HB3 ARG 55 + HG2 ARG 55 OK 94 100 100 94 2.2-3.0 3.0=87, 1437/3.0=17...(10) HB ILE 83 - HG2 ARG 109 far 0 30 0 - 4.8-7.1 HG2 PRO 57 - HG2 ARG 55 far 0 98 0 - 6.0-9.9 HG2 PRO 57 - HG3 ARG 55 far 0 98 0 - 6.1-10.1 HD3 LYS 86 - HG2 ARG 109 far 0 25 0 - 8.5-12.5 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 6 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 HA VAL 73 - HG2 ARG 109 far 0 43 0 - 9.0-10.7 HB2 TRP 17 - HG3 ARG 55 far 0 65 0 - 9.7-18.5 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 6 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 - 8.0-12.2 HA VAL 73 - HG2 ARG 109 far 0 46 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 1429 from cnoeabs.peaks (4.69, 3.18, 43.14 ppm; 4.88 A increased from 4.59 A): 2 out of 2 assignments used, quality = 0.99: HA ARG 55 + HD3 ARG 55 OK 93 98 95 100 2.1-5.4 1406=99, 1405/1.8=99...(11) * HA ARG 55 + HD2 ARG 55 OK 80 100 80 100 2.5-5.4 1405=100, 1406/1.8=99...(11) Violated in 0 structures by 0.00 A. Peak 1430 from cnoeabs.peaks (1.77, 3.18, 43.14 ppm; 3.77 A increased from 3.54 A): 2 out of 6 assignments used, quality = 1.00: HB3 ARG 55 + HD3 ARG 55 OK 97 98 100 99 2.2-3.9 3.9=87, 2.9/1406=60...(10) * HB3 ARG 55 + HD2 ARG 55 OK 84 100 85 99 2.0-4.2 3.9=87, 2.9/1405=60...(10) HB3 ARG 145 - HD3 ARG 144 far 0 72 0 - 4.9-9.8 HB3 ARG 145 - HD2 ARG 144 far 0 79 0 - 4.9-9.6 HG2 PRO 57 - HD3 ARG 55 far 0 95 0 - 6.2-10.7 HG2 PRO 57 - HD2 ARG 55 far 0 98 0 - 6.6-11.5 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 10 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 HG2 ARG 145 - HD2 ARG 144 far 3 62 5 - 3.6-10.1 HG3 ARG 145 - HD2 ARG 144 far 0 66 0 - 4.2-9.9 HG3 ARG 145 - HD3 ARG 144 far 0 60 0 - 4.8-9.7 HG2 ARG 145 - HD3 ARG 144 far 0 56 0 - 5.3-9.2 HG3 PRO 57 - HD3 ARG 55 far 0 64 0 - 7.3-11.0 HG3 PRO 57 - HD2 ARG 55 far 0 68 0 - 7.5-11.8 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 10 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 4 71 5 - 4.2-9.9 HG2 ARG 145 - HD2 ARG 144 far 3 66 5 - 3.6-10.1 HG3 ARG 145 - HD3 ARG 144 far 0 64 0 - 4.8-9.7 HG2 ARG 145 - HD3 ARG 144 far 0 60 0 - 5.3-9.2 HG3 PRO 57 - HD3 ARG 55 far 0 59 0 - 7.3-11.0 HG3 PRO 57 - HD2 ARG 55 far 0 63 0 - 7.5-11.8 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; 4.88 A increased from 4.59 A): 2 out of 2 assignments used, quality = 0.99: * HA ARG 55 + HD3 ARG 55 OK 95 100 95 100 2.1-5.4 1406=100, 1405/1.8=99...(11) HA ARG 55 + HD2 ARG 55 OK 78 98 80 100 2.5-5.4 1405=99, 1406/1.8=99...(11) Violated in 0 structures by 0.00 A. Peak 1437 from cnoeabs.peaks (1.77, 3.19, 43.14 ppm; 3.83 A increased from 3.61 A): 2 out of 8 assignments used, quality = 1.00: * HB3 ARG 55 + HD3 ARG 55 OK 100 100 100 100 2.2-3.9 3.9=91, 2.9/1406=62...(10) HB3 ARG 55 + HD2 ARG 55 OK 83 98 85 100 2.0-4.2 3.9=91, 2.9/1405=62...(10) HB3 ARG 145 - HD3 ARG 144 far 0 79 0 - 4.9-9.8 HB3 ARG 145 - HD2 ARG 144 far 0 79 0 - 4.9-9.6 HG2 PRO 57 - HD3 ARG 55 far 0 98 0 - 6.2-10.7 HG2 PRO 57 - HD2 ARG 55 far 0 95 0 - 6.6-11.5 HB3 ARG 145 - HD2 ARG 141 far 0 55 0 - 7.7-17.5 HB3 ARG 145 - HD3 ARG 141 far 0 42 0 - 9.1-16.3 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 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 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 3 66 5 - 4.2-9.9 HG2 ARG 145 - HD2 ARG 144 far 3 62 5 - 3.6-10.1 HG3 ARG 145 - HD3 ARG 144 far 0 67 0 - 4.8-9.7 HG2 ARG 145 - HD3 ARG 144 far 0 62 0 - 5.3-9.2 HG3 ARG 145 - HD2 ARG 141 far 0 45 0 - 7.0-19.3 HG3 PRO 57 - HD3 ARG 55 far 0 68 0 - 7.3-11.0 HG3 PRO 57 - HD2 ARG 55 far 0 64 0 - 7.5-11.8 QB ALA 135 - HD3 ARG 141 far 0 37 0 - 8.1-10.7 QB ALA 135 - HD2 ARG 141 far 0 48 0 - 8.1-10.8 HG3 ARG 145 - HD3 ARG 141 far 0 34 0 - 8.5-17.9 HG2 ARG 145 - HD2 ARG 141 far 0 41 0 - 8.6-19.8 HG2 ARG 145 - HD3 ARG 141 far 0 31 0 - 9.9-18.5 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 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 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 4 71 5 - 4.2-9.9 HG2 ARG 145 - HD2 ARG 144 far 3 66 5 - 3.6-10.1 HG3 ARG 145 - HD3 ARG 144 far 0 71 0 - 4.8-9.7 HG2 ARG 145 - HD3 ARG 144 far 0 67 0 - 5.3-9.2 HG3 ARG 145 - HD2 ARG 141 far 0 48 0 - 7.0-19.3 HG3 PRO 57 - HD3 ARG 55 far 0 63 0 - 7.3-11.0 HG3 PRO 57 - HD2 ARG 55 far 0 59 0 - 7.5-11.8 QB ALA 135 - HD3 ARG 141 far 0 34 0 - 8.1-10.7 QB ALA 135 - HD2 ARG 141 far 0 45 0 - 8.1-10.8 HG3 ARG 145 - HD3 ARG 141 far 0 37 0 - 8.5-17.9 HG2 ARG 145 - HD2 ARG 141 far 0 45 0 - 8.6-19.8 HG2 ARG 145 - HD3 ARG 141 far 0 34 0 - 9.9-18.5 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 1 assignment used, quality = 1.00: * HB ILE 56 + HA ILE 56 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1446 from cnoeabs.peaks (0.86, 4.31, 56.11 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: * QG2 ILE 56 + HA ILE 56 OK 100 100 100 100 2.2-2.6 3.2=100 QD1 LEU 64 - HA ILE 56 far 15 99 15 - 6.8-7.6 QD1 LEU 97 - HA ILE 56 far 0 92 0 - 8.9-10.2 QD2 LEU 97 - HA ILE 56 far 0 85 0 - 9.5-10.0 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 2.5-3.5 3.8=100 HG13 ILE 56 + HA ILE 56 OK 100 100 100 100 2.5-2.9 3.8=100 QD1 LEU 26 + HA ILE 56 OK 78 78 100 100 4.6-5.5 9863/8400=74...(18) QG2 THR 107 - HA ILE 56 far 0 85 0 - 7.7-8.4 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 2.5-2.9 3.8=100 HG12 ILE 56 + HA ILE 56 OK 100 100 100 100 2.5-3.5 3.8=100 QD1 LEU 26 + HA ILE 56 OK 81 81 100 100 4.6-5.5 9863/8400=76...(18) QG2 THR 107 - HA ILE 56 far 0 83 0 - 7.7-8.4 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 3.6-3.8 4.2=100 QD1 LEU 66 + HA ILE 56 OK 80 81 100 100 4.8-5.6 2.1/8400=86, ~9901=79...(7) QG2 ILE 58 - HA ILE 56 far 0 85 0 - 7.2-7.6 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 1 assignment used, quality = 1.00: * H ILE 56 + HB ILE 56 OK 100 100 100 100 2.4-2.9 4.0=100 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 3.0-3.0 3.0=100 HA THR 18 - HB ILE 56 far 0 83 0 - 9.3-15.7 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 - 6.9-8.2 QD1 LEU 97 - HB ILE 56 far 0 92 0 - 8.6-10.3 QD2 LEU 97 - HB ILE 56 far 0 85 0 - 8.7-9.7 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 2.5-3.0 3.0=100 QD1 LEU 26 + HB ILE 56 OK 74 78 95 100 4.4-5.0 ~10911=51, ~10595=49...(24) QG2 THR 107 - HB ILE 56 far 0 85 0 - 8.5-9.5 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 2.5-3.0 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 77 81 95 100 4.4-5.0 ~10911=51, ~10595=49...(24) QG2 THR 107 - HB ILE 56 far 0 83 0 - 8.5-9.5 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 2.3-2.7 3.2=100 QG2 ILE 58 - HB ILE 56 far 0 85 0 - 5.4-6.3 QD1 LEU 66 - HB ILE 56 far 0 81 0 - 6.2-7.2 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 4 assignments used, quality = 1.00: * H ILE 56 + QG2 ILE 56 OK 100 100 100 100 3.6-3.9 4.0=100 H LEU 69 - QG2 ILE 56 far 0 68 0 - 7.5-8.4 H THR 92 - QG2 ILE 101 far 0 41 0 - 7.9-8.9 H VAL 53 - QG2 ILE 56 far 0 65 0 - 8.2-9.3 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 4 assignments used, quality = 1.00: * HA ILE 56 + QG2 ILE 56 OK 100 100 100 100 2.2-2.6 3.2=100 HA SER 100 - QG2 ILE 101 far 0 47 0 - 5.8-6.0 HA ARG 89 - QG2 ILE 101 far 0 39 0 - 7.4-8.5 HA THR 18 - QG2 ILE 56 far 0 83 0 - 9.4-14.7 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 8 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 0 48 0 - 6.9-7.1 HB2 GLN 62 - QG2 ILE 101 far 0 23 0 - 7.3-9.2 HB2 GLN 62 - QG2 ILE 56 far 0 60 0 - 7.9-8.7 HB2 LYS 61 - QG2 ILE 101 far 0 48 0 - 7.9-9.4 HB2 ARG 89 - QG2 ILE 101 far 0 32 0 - 8.6-10.7 HB2 LYS 61 - QG2 ILE 56 far 0 100 0 - 9.6-10.8 HB3 PRO 52 - QG2 ILE 56 far 0 87 0 - 9.9-10.9 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 6 assignments used, quality = 1.00: * HG12 ILE 56 + QG2 ILE 56 OK 100 100 100 100 2.3-3.2 3.2=100 HG13 ILE 56 + QG2 ILE 56 OK 100 100 100 100 2.5-3.2 3.2=100 QD1 LEU 26 + QG2 ILE 56 OK 74 78 100 94 2.4-3.3 9863/9901=34, ~10911=22...(20) QG2 THR 107 - QG2 ILE 101 far 0 36 0 - 3.8-4.3 QG2 THR 107 - QG2 ILE 56 far 0 85 0 - 6.3-6.9 HB3 LEU 108 - QG2 ILE 101 far 0 40 0 - 6.9-7.7 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 6 assignments used, quality = 1.00: * HG13 ILE 56 + QG2 ILE 56 OK 100 100 100 100 2.5-3.2 3.2=100 HG12 ILE 56 + QG2 ILE 56 OK 100 100 100 100 2.3-3.2 3.2=100 QD1 LEU 26 + QG2 ILE 56 OK 76 81 100 94 2.4-3.3 9863/9901=35, ~10911=22...(20) QG2 THR 107 - QG2 ILE 101 far 0 34 0 - 3.8-4.3 QG2 THR 107 - QG2 ILE 56 far 0 83 0 - 6.3-6.9 HB3 LEU 108 - QG2 ILE 101 far 0 41 0 - 6.9-7.7 Violated in 0 structures by 0.00 A. Peak 1463 from cnoeabs.peaks (0.60, 0.86, 17.79 ppm; 2.88 A): 1 out of 5 assignments used, quality = 0.99: * QD1 ILE 56 + QG2 ILE 56 OK 99 100 100 99 1.8-2.1 1481=90, 1479/3.2=27...(18) QD1 LEU 66 - QG2 ILE 56 far 0 81 0 - 3.4-4.4 QG2 ILE 58 - QG2 ILE 56 far 0 85 0 - 4.5-5.5 QG2 ILE 58 - QG2 ILE 101 far 0 36 0 - 6.6-7.0 QD1 LEU 66 - QG2 ILE 101 far 0 33 0 - 9.3-10.2 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 2.5-3.5 3.8=100 HA ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.5-2.9 3.8=100 HA THR 18 - HG12 ILE 56 far 0 83 0 - 8.5-17.5 HA THR 18 - HG13 ILE 56 far 0 83 0 - 9.8-17.2 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 4 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 2.5-3.0 3.0=100 HB3 PRO 52 - HG13 ILE 56 far 0 87 0 - 9.3-10.3 HB3 PRO 52 - HG12 ILE 56 far 0 87 0 - 9.8-11.4 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 8 assignments used, quality = 1.00: * QG2 ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.3-3.2 3.2=100 QG2 ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.5-3.2 3.2=100 QD1 LEU 64 - HG12 ILE 56 far 0 99 0 - 7.0-9.0 QD1 LEU 64 - HG13 ILE 56 far 0 99 0 - 7.2-8.9 QD1 LEU 97 - HG12 ILE 56 far 0 92 0 - 9.3-11.8 HB3 LEU 42 - HG12 ILE 56 far 0 100 0 - 9.3-12.1 QD2 LEU 97 - HG12 ILE 56 far 0 85 0 - 9.5-11.0 HB3 LEU 42 - HG13 ILE 56 far 0 100 0 - 9.7-11.4 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 far 0 81 0 - 4.7-7.6 QD1 LEU 66 - HG13 ILE 56 far 0 80 0 - 5.2-7.0 QG2 ILE 58 - HG12 ILE 56 far 0 85 0 - 7.1-7.9 QG2 ILE 58 - HG13 ILE 56 far 0 85 0 - 7.8-8.5 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 2.8-3.6 4.8=100 H ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.1-4.4 4.8=100 H VAL 53 - HG13 ILE 56 far 0 65 0 - 7.6-8.4 H VAL 53 - HG12 ILE 56 far 0 65 0 - 8.1-9.7 H LEU 69 - HG12 ILE 56 far 0 68 0 - 10.0-13.0 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 2.5-2.9 3.8=100 HA ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.5-3.5 3.8=100 HA THR 18 - HG12 ILE 56 far 0 83 0 - 8.5-17.5 HA THR 18 - HG13 ILE 56 far 0 83 0 - 9.8-17.2 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 4 assignments used, quality = 1.00: * HB ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.5-3.0 3.0=100 HB ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 PRO 52 - HG13 ILE 56 far 0 87 0 - 9.3-10.3 HB3 PRO 52 - HG12 ILE 56 far 0 87 0 - 9.8-11.4 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 8 assignments used, quality = 1.00: * QG2 ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.5-3.2 3.2=100 QG2 ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.3-3.2 3.2=100 QD1 LEU 64 - HG12 ILE 56 far 0 99 0 - 7.0-9.0 QD1 LEU 64 - HG13 ILE 56 far 0 99 0 - 7.2-8.9 QD1 LEU 97 - HG12 ILE 56 far 0 92 0 - 9.3-11.8 HB3 LEU 42 - HG12 ILE 56 far 0 100 0 - 9.3-12.1 QD2 LEU 97 - HG12 ILE 56 far 0 85 0 - 9.5-11.0 HB3 LEU 42 - HG13 ILE 56 far 0 100 0 - 9.7-11.4 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 far 0 80 0 - 4.7-7.6 QD1 LEU 66 - HG13 ILE 56 far 0 81 0 - 5.2-7.0 QG2 ILE 58 - HG12 ILE 56 far 0 85 0 - 7.1-7.9 QG2 ILE 58 - HG13 ILE 56 far 0 85 0 - 7.8-8.5 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 3.7-4.2 5.0=84, 4.0/1463=78...(6) H VAL 53 - QD1 ILE 56 far 0 65 0 - 7.4-8.3 H LEU 69 - QD1 ILE 56 far 0 68 0 - 8.2-9.3 H LEU 42 - QD1 ILE 56 far 0 81 0 - 8.8-10.4 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 3.6-3.8 4.2=93, 3.2/1463=78...(9) HA THR 18 - QD1 ILE 56 far 0 83 0 - 7.3-14.2 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 2.3-2.7 3.2=100 HB3 PRO 52 - QD1 ILE 56 far 0 87 0 - 8.9-10.1 HB2 GLN 62 - QD1 ILE 56 far 0 60 0 - 9.3-9.8 HG2 PRO 52 - QD1 ILE 56 far 0 89 0 - 9.9-12.2 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 5 assignments used, quality = 1.00: * QG2 ILE 56 + QD1 ILE 56 OK 100 100 100 100 1.8-2.1 1463=100, 3.2/1479=30...(19) QD1 LEU 64 - QD1 ILE 56 far 0 99 0 - 5.7-6.8 HB3 LEU 42 - QD1 ILE 56 far 0 100 0 - 7.6-9.0 QD2 LEU 97 - QD1 ILE 56 far 0 85 0 - 7.8-8.3 QD1 LEU 97 - QD1 ILE 56 far 0 92 0 - 7.9-9.1 Violated in 0 structures by 0.00 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 77 78 100 99 1.8-2.2 2.1/10595=71...(22) QG2 THR 107 - QD1 ILE 56 far 0 85 0 - 8.5-9.2 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 1.8-2.2 2.1/10595=71...(22) QG2 THR 107 - QD1 ILE 56 far 0 83 0 - 8.5-9.2 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 2 assignments used, quality = 1.00: * HA ILE 56 + HD2 PRO 57 OK 100 100 100 100 2.1-2.1 3.8=100 HA ILE 56 + HD3 PRO 57 OK 100 100 100 100 2.3-2.3 3.8=100 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 2.1-2.1 3.8=100 HD3 PRO 57 + HA ILE 56 OK 100 100 100 100 2.3-2.3 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 2 assignments used, quality = 1.00: * HA ILE 56 + HD3 PRO 57 OK 100 100 100 100 2.3-2.3 3.8=100 HA ILE 56 + HD2 PRO 57 OK 100 100 100 100 2.1-2.1 3.8=100 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 2.3-2.3 3.8=100 HD2 PRO 57 + HA ILE 56 OK 100 100 100 100 2.1-2.1 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 4 assignments used, quality = 1.00: * HA PRO 57 + HD2 PRO 57 OK 100 100 100 100 4.1-4.1 3.6=100 HA PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.6-3.6 3.6=100 HA ILE 58 + HD2 PRO 57 OK 50 76 100 65 5.6-5.9 8362/8359=33...(4) HA ILE 58 + HD3 PRO 57 OK 49 75 100 66 6.6-6.7 8362/8359=28...(4) Violated in 0 structures by 0.00 A. Peak 1490 from cnoeabs.peaks (1.65, 3.34, 49.96 ppm; 5.54 A): 2 out of 7 assignments used, quality = 1.00: * HB2 PRO 57 + HD2 PRO 57 OK 100 100 100 100 4.0-4.0 3.0=100 HB2 PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.9-3.9 3.0=100 HB2 LYS 114 - HD3 PRO 57 poor 17 100 50 34 5.4-6.5 9353/9346=33 HB2 LYS 114 - HD2 PRO 57 far 0 100 0 - 6.4-7.7 HB3 LEU 26 - HD2 PRO 57 far 0 93 0 - 8.0-9.3 HB2 LEU 95 - HD2 PRO 57 far 0 90 0 - 9.6-10.3 HB3 LEU 26 - HD3 PRO 57 far 0 92 0 - 9.6-10.7 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 3 assignments used, quality = 1.00: * HB3 PRO 57 + HD2 PRO 57 OK 100 100 100 100 3.9-3.9 3.0=100 HB3 PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 GLN 25 - HD2 PRO 57 far 0 89 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 1492 from cnoeabs.peaks (1.78, 3.34, 49.96 ppm; 4.70 A): 2 out of 6 assignments used, quality = 1.00: * HG2 PRO 57 + HD2 PRO 57 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 57 + HD3 PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 ARG 55 - HD3 PRO 57 far 0 97 0 - 5.1-6.9 HB3 ARG 55 - HD2 PRO 57 far 0 98 0 - 6.0-7.8 HB3 MET 59 - HD2 PRO 57 far 0 99 0 - 6.9-8.9 HB3 MET 59 - HD3 PRO 57 far 0 99 0 - 7.6-9.6 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 8 assignments used, quality = 1.00: * HG3 PRO 57 + HD2 PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 HG3 PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.0-3.0 2.3=100 HG3 ARG 55 - HD2 PRO 57 poor 13 63 20 - 5.4-8.8 HG3 ARG 55 - HD3 PRO 57 poor 10 62 60 27 4.0-7.9 10610/4.7=19, 3.0/1500=9 HG2 ARG 55 - HD2 PRO 57 far 7 68 10 - 5.1-8.5 HG2 ARG 55 - HD3 PRO 57 poor 5 67 35 22 3.9-7.7 10610/4.7=13, 3.0/1500=9 HD3 LYS 114 - HD3 PRO 57 far 0 67 0 - 6.4-8.9 HD3 LYS 114 - HD2 PRO 57 far 0 68 0 - 7.6-10.4 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 4 assignments used, quality = 1.00: * HA PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.6-3.6 3.6=100 HA PRO 57 + HD2 PRO 57 OK 100 100 100 100 4.1-4.1 3.6=100 HA ILE 58 + HD3 PRO 57 OK 50 76 100 66 6.6-6.7 8362/8359=29...(4) HA ILE 58 + HD2 PRO 57 OK 49 75 100 66 5.6-5.9 8362/8359=34...(4) Violated in 0 structures by 0.00 A. Peak 1498 from cnoeabs.peaks (1.65, 3.34, 49.96 ppm; 5.54 A): 2 out of 7 assignments used, quality = 1.00: * HB2 PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.9-3.9 3.0=100 HB2 PRO 57 + HD2 PRO 57 OK 100 100 100 100 4.0-4.0 3.0=100 HB2 LYS 114 - HD3 PRO 57 poor 17 100 50 34 5.4-6.5 9353/9346=33 HB2 LYS 114 - HD2 PRO 57 far 0 100 0 - 6.4-7.7 HB3 LEU 26 - HD2 PRO 57 far 0 92 0 - 8.0-9.3 HB2 LEU 95 - HD2 PRO 57 far 0 89 0 - 9.6-10.3 HB3 LEU 26 - HD3 PRO 57 far 0 93 0 - 9.6-10.7 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 3 assignments used, quality = 1.00: * HB3 PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 PRO 57 + HD2 PRO 57 OK 100 100 100 100 3.9-3.9 3.0=100 HB2 GLN 25 - HD2 PRO 57 far 0 88 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 1500 from cnoeabs.peaks (1.78, 3.34, 49.96 ppm; 4.70 A): 2 out of 6 assignments used, quality = 1.00: * HG2 PRO 57 + HD3 PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 57 + HD2 PRO 57 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 ARG 55 - HD3 PRO 57 far 0 98 0 - 5.1-6.9 HB3 ARG 55 - HD2 PRO 57 far 0 97 0 - 6.0-7.8 HB3 MET 59 - HD2 PRO 57 far 0 99 0 - 6.9-8.9 HB3 MET 59 - HD3 PRO 57 far 0 99 0 - 7.6-9.6 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 8 assignments used, quality = 1.00: * HG3 PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.0-3.0 2.3=100 HG3 PRO 57 + HD2 PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 HG3 ARG 55 - HD2 PRO 57 poor 12 62 20 - 5.4-8.8 HG3 ARG 55 - HD3 PRO 57 poor 10 63 60 27 4.0-7.9 10610/4.7=19, 3.0/1500=9 HG2 ARG 55 - HD2 PRO 57 far 7 67 10 - 5.1-8.5 HG2 ARG 55 - HD3 PRO 57 poor 5 68 35 22 3.9-7.7 10610/4.7=13, 3.0/1500=9 HD3 LYS 114 - HD3 PRO 57 far 0 68 0 - 6.4-8.9 HD3 LYS 114 - HD2 PRO 57 far 0 67 0 - 7.6-10.4 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 2 assignments used, quality = 1.00: * HB2 PRO 57 + HA PRO 57 OK 100 100 100 100 2.7-2.7 2.3=100 HB2 LYS 114 - HA PRO 57 far 0 100 0 - 7.8-8.8 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 1 assignment used, quality = 1.00: * HB3 PRO 57 + HA PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 1508 from cnoeabs.peaks (1.78, 4.41, 62.67 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 57 + HA PRO 57 OK 100 100 100 100 4.0-4.0 3.8=100 HB3 ARG 55 - HA PRO 57 lone 8 98 60 14 5.2-7.4 1500/3.6=12 HB3 MET 59 - HA PRO 57 lone 2 99 75 3 5.8-8.0 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 4 assignments used, quality = 1.00: * HG3 PRO 57 + HA PRO 57 OK 100 100 100 100 3.9-3.9 3.8=100 HG3 ARG 55 - HA PRO 57 poor 16 63 25 - 4.2-8.5 HG2 ARG 55 - HA PRO 57 far 7 68 10 - 4.3-7.8 HD3 LYS 114 - HA PRO 57 far 0 68 0 - 7.7-10.3 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 4.1-4.1 3.6=100 HD3 PRO 57 + HA PRO 57 OK 100 100 100 100 3.6-3.6 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 3.6-3.6 3.6=100 HD2 PRO 57 + HA PRO 57 OK 100 100 100 100 4.1-4.1 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 2.2-2.3 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 3 assignments used, quality = 1.00: * HA PRO 57 + HB2 PRO 57 OK 100 100 100 100 2.7-2.7 2.3=100 HA ILE 58 - HB2 PRO 57 far 0 76 0 - 4.7-4.9 HA ASP 30 - HB VAL 71 far 0 51 0 - 8.8-10.3 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 3 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 - 6.9-7.2 HG LEU 29 - HB VAL 71 far 0 41 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 1516 from cnoeabs.peaks (1.78, 1.65, 31.87 ppm; 3.57 A): 1 out of 8 assignments used, quality = 1.00: * HG2 PRO 57 + HB2 PRO 57 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 LEU 72 - HB VAL 71 far 0 43 0 - 4.1-4.2 HB3 MET 59 - HB2 PRO 57 far 0 99 0 - 4.1-6.3 HG LEU 72 - HB VAL 71 far 0 72 0 - 5.4-5.6 HB3 ARG 55 - HB2 PRO 57 far 0 98 0 - 7.6-9.6 HG LEU 95 - HB VAL 71 far 0 43 0 - 8.1-8.3 HB3 ARG 35 - HB VAL 71 far 0 59 0 - 8.1-11.4 HG LEU 39 - HB VAL 71 far 0 65 0 - 9.4-10.2 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 7 assignments used, quality = 1.00: * HG3 PRO 57 + HB2 PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 ARG 55 - HB2 PRO 57 far 0 68 0 - 6.5-10.3 HG3 ARG 55 - HB2 PRO 57 far 0 63 0 - 6.6-10.7 HD3 LYS 114 - HB2 PRO 57 far 0 68 0 - 6.6-9.7 HB2 LEU 29 - HB VAL 71 far 0 70 0 - 8.1-9.2 HD2 LYS 76 - HB VAL 71 far 0 63 0 - 9.0-9.6 HG3 LYS 76 - HB VAL 71 far 0 67 0 - 9.4-9.7 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 4.0-4.0 3.0=100 HD3 PRO 57 + HB2 PRO 57 OK 100 100 100 100 3.9-3.9 3.0=100 HB3 PHE 38 - HB VAL 71 far 0 54 0 - 8.6-9.4 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 3.9-3.9 3.0=100 HD2 PRO 57 + HB2 PRO 57 OK 100 100 100 100 4.0-4.0 3.0=100 HB3 PHE 38 - HB VAL 71 far 0 59 0 - 8.6-9.4 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 3.8-4.2 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 3 assignments used, quality = 1.00: * HA PRO 57 + HB3 PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 HA ILE 58 - HB3 PRO 57 far 0 76 0 - 5.9-6.0 HA ASP 40 - HB2 MET 46 far 0 78 0 - 9.2-10.9 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 5 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 - 5.8-6.7 HD3 LYS 48 - HB2 MET 46 far 0 62 0 - 6.4-8.0 HD2 LYS 48 - HB2 MET 46 far 0 76 0 - 6.9-9.0 HB2 LYS 114 - HB2 MET 46 far 0 89 0 - 8.5-9.8 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 3 assignments used, quality = 1.00: * HG2 PRO 57 + HB3 PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 MET 59 - HB3 PRO 57 far 0 99 0 - 5.8-8.1 HB3 ARG 55 - HB3 PRO 57 far 0 98 0 - 6.4-8.3 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 5 assignments used, quality = 1.00: * HG3 PRO 57 + HB3 PRO 57 OK 100 100 100 100 3.0-3.0 2.3=100 HG2 ARG 55 - HB3 PRO 57 far 0 68 0 - 5.2-9.1 HG3 ARG 55 - HB3 PRO 57 far 0 63 0 - 5.2-9.4 HD3 LYS 114 - HB3 PRO 57 far 0 68 0 - 5.5-8.4 HB2 GLU 122 - HB2 MET 46 far 0 85 0 - 8.3-12.4 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 3.9-3.9 3.0=100 HD3 PRO 57 + HB3 PRO 57 OK 100 100 100 100 3.0-3.0 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 3.0-3.0 3.0=100 HD2 PRO 57 + HB3 PRO 57 OK 100 100 100 100 3.9-3.9 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 4.0-4.0 3.8=100 HA ILE 58 - HG2 PRO 57 far 0 76 0 - 6.6-6.7 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 3 assignments used, quality = 1.00: * HB2 PRO 57 + HG2 PRO 57 OK 100 100 100 100 2.7-2.7 2.3=100 HB2 LYS 114 - HG2 PRO 57 far 0 100 0 - 4.8-5.7 HB3 LEU 26 - HG2 PRO 57 far 0 93 0 - 10.0-11.8 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 2 assignments used, quality = 1.00: * HB3 PRO 57 + HG2 PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 MET 113 - HG2 PRO 57 far 0 97 0 - 9.1-9.7 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 - 5.2-8.4 HG2 ARG 55 - HG2 PRO 57 far 0 68 0 - 6.0-9.9 HG3 ARG 55 - HG2 PRO 57 far 0 63 0 - 6.1-10.1 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 2.7-2.7 2.3=100 HD3 PRO 57 + HG2 PRO 57 OK 100 100 100 100 2.3-2.3 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 2.3-2.3 2.3=100 HD2 PRO 57 + HG2 PRO 57 OK 100 100 100 100 2.7-2.7 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 2 assignments used, quality = 1.00: * HA PRO 57 + HG3 PRO 57 OK 100 100 100 100 3.9-3.9 3.8=100 HA ILE 58 + HG3 PRO 57 OK 28 76 100 37 5.1-5.3 11243/11012=16...(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 6 assignments used, quality = 1.00: * HB2 PRO 57 + HG3 PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 LYS 114 - HG3 PRO 57 far 0 100 0 - 6.5-7.4 HB2 LEU 95 - HG3 PRO 57 far 0 90 0 - 8.6-9.4 HG2 ARG 89 - HD2 LYS 76 far 0 65 0 - 8.8-11.1 HB VAL 71 - HD2 LYS 76 far 0 65 0 - 9.0-9.6 HB3 LEU 26 - HG3 PRO 57 far 0 93 0 - 9.1-10.8 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 3 assignments used, quality = 1.00: * HB3 PRO 57 + HG3 PRO 57 OK 100 100 100 100 3.0-3.0 2.3=100 HG2 GLU 75 + HD2 LYS 76 OK 68 68 100 100 2.0-3.0 1.8/9970=92...(20) HB2 GLN 25 - HG3 PRO 57 far 0 89 0 - 9.5-11.5 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 6 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 - 4.9-6.9 HG LEU 72 - HD2 LYS 76 far 0 79 0 - 6.5-6.8 HB3 LEU 72 - HD2 LYS 76 far 0 48 0 - 6.7-7.3 HB3 ARG 55 - HG3 PRO 57 far 0 98 0 - 7.6-9.5 HG LEU 95 - HG3 PRO 57 far 0 71 0 - 9.8-10.3 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 2.3-2.3 2.3=100 HD3 PRO 57 + HG3 PRO 57 OK 100 100 100 100 3.0-3.0 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 3.0-3.0 2.3=100 HD2 PRO 57 + HG3 PRO 57 OK 100 100 100 100 2.3-2.3 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 - 7.8-8.8 HG LEU 66 - HA ILE 58 far 0 76 0 - 8.0-10.0 HG LEU 97 - HA ILE 58 far 0 89 0 - 8.6-9.9 HB3 LEU 95 - HA ILE 58 far 0 100 0 - 8.8-9.5 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 2.2-2.4 3.2=100 QD1 ILE 58 + HA ILE 58 OK 83 83 100 100 2.1-2.3 4.1=79, 3.1/1562=68...(12) QD1 ILE 56 - HA ILE 58 far 0 85 0 - 5.9-6.4 QD1 LEU 66 - HA ILE 58 far 0 100 0 - 7.4-8.3 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 7 assignments used, quality = 1.00: * HG12 ILE 58 + HA ILE 58 OK 100 100 100 100 3.1-3.2 4.1=100 HG13 ILE 58 + HA ILE 58 OK 100 100 100 100 3.7-3.8 4.1=100 HG2 LYS 61 - HA ILE 58 far 0 83 0 - 7.4-9.1 HG3 LYS 61 - HA ILE 58 far 0 68 0 - 7.7-9.3 QB ALA 104 - HA ILE 58 far 0 100 0 - 9.2-10.1 HB3 LEU 97 - HA ILE 58 far 0 63 0 - 9.4-10.9 QG2 THR 102 - HA ILE 58 far 0 89 0 - 10.0-13.2 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 5 assignments used, quality = 1.00: * HG13 ILE 58 + HA ILE 58 OK 100 100 100 100 3.7-3.8 4.1=100 HG12 ILE 58 + HA ILE 58 OK 100 100 100 100 3.1-3.2 4.1=100 HG2 LYS 61 - HA ILE 58 far 0 71 0 - 7.4-9.1 QB ALA 104 - HA ILE 58 far 0 98 0 - 9.2-10.1 QG2 THR 102 - HA ILE 58 far 0 78 0 - 10.0-13.2 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 2.1-2.3 1586=100, 3.1/1562=64...(12) QG2 ILE 58 + HA ILE 58 OK 83 83 100 100 2.2-2.4 3.2=100 QD1 LEU 66 - HA ILE 58 far 0 87 0 - 7.4-8.3 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 2.1-2.2 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 2.6-2.7 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): 1 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 far 0 76 0 - 4.7-4.9 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 78 83 100 95 3.2-3.2 3.2=82, 1586/3.0=32...(9) QD1 ILE 56 - HB ILE 58 far 0 85 0 - 7.4-8.2 QD1 LEU 66 - HB ILE 58 far 0 100 0 - 9.6-10.4 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 5 assignments used, quality = 1.00: * HG12 ILE 58 + HB ILE 58 OK 100 100 100 100 2.4-2.5 2.9=100 HG13 ILE 58 + HB ILE 58 OK 100 100 100 100 2.4-2.5 2.9=100 HG2 LYS 61 - HB ILE 58 far 0 83 0 - 6.2-8.4 HG3 LYS 61 - HB ILE 58 far 0 68 0 - 6.6-8.2 QG2 THR 102 - HB ILE 58 far 0 89 0 - 9.3-12.7 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 4 assignments used, quality = 1.00: * HG13 ILE 58 + HB ILE 58 OK 100 100 100 100 2.4-2.5 2.9=100 HG12 ILE 58 + HB ILE 58 OK 100 100 100 100 2.4-2.5 2.9=100 HG2 LYS 61 - HB ILE 58 far 0 71 0 - 6.2-8.4 QG2 THR 102 - HB ILE 58 far 0 78 0 - 9.3-12.7 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 3.2-3.2 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 - 9.6-10.4 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 4.2-4.4 4.4=100 Violated in 0 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 3.8-3.8 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 2.2-2.4 3.2=97, 1586/3.1=47...(12) HA PRO 57 - QG2 ILE 58 far 0 76 0 - 5.5-5.6 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 26 - QG2 ILE 58 far 0 96 0 - 7.9-8.9 HG LEU 97 - QG2 ILE 58 far 0 89 0 - 8.2-9.2 HB3 LEU 95 - QG2 ILE 58 far 0 100 0 - 8.4-9.1 HG LEU 66 - QG2 ILE 58 far 0 76 0 - 8.9-10.6 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 7 assignments used, quality = 1.00: * HG12 ILE 58 + QG2 ILE 58 OK 100 100 100 100 3.2-3.2 3.2=100 HG13 ILE 58 + QG2 ILE 58 OK 100 100 100 100 2.3-2.4 3.2=100 HG3 LYS 61 - QG2 ILE 58 far 0 68 0 - 4.3-5.7 HG2 LYS 61 - QG2 ILE 58 far 0 83 0 - 4.4-5.5 QG2 THR 102 - QG2 ILE 58 far 0 89 0 - 8.2-10.9 QB ALA 104 - QG2 ILE 58 far 0 100 0 - 8.5-9.0 HB3 LEU 97 - QG2 ILE 58 far 0 63 0 - 8.7-9.7 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 5 assignments used, quality = 1.00: * HG13 ILE 58 + QG2 ILE 58 OK 100 100 100 100 2.3-2.4 3.2=100 HG12 ILE 58 + QG2 ILE 58 OK 100 100 100 100 3.2-3.2 3.2=100 HG2 LYS 61 - QG2 ILE 58 far 0 71 0 - 4.4-5.5 QG2 THR 102 - QG2 ILE 58 far 0 78 0 - 8.2-10.9 QB ALA 104 - QG2 ILE 58 far 0 98 0 - 8.5-9.0 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 2.9-3.2 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 1.9-2.2 4.5=100 H ILE 58 + HG13 ILE 58 OK 99 99 100 100 3.5-3.7 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): 3 out of 5 assignments used, quality = 1.00: * HA ILE 58 + HG12 ILE 58 OK 100 100 100 100 3.1-3.2 4.1=100 HA ILE 58 + HG13 ILE 58 OK 99 99 100 100 3.7-3.8 4.1=100 HA PRO 57 + HG12 ILE 58 OK 64 76 100 84 3.8-4.1 10594/2.1=52...(6) HA PRO 57 - HG13 ILE 58 far 0 73 0 - 5.5-5.8 HA ASN 84 - HG LEU 87 far 0 54 0 - 6.9-9.8 Violated in 0 structures by 0.00 A. Peak 1571 from cnoeabs.peaks (1.70, 1.28, 26.45 ppm; 3.86 A): 2 out of 10 assignments used, quality = 1.00: * HB ILE 58 + HG12 ILE 58 OK 100 100 100 100 2.4-2.5 2.9=100 HB ILE 58 + HG13 ILE 58 OK 99 99 100 100 2.4-2.5 2.9=100 HB2 LYS 85 - HG LEU 87 far 5 54 10 - 1.9-4.3 HB3 GLU 81 - HG LEU 87 far 0 30 0 - 5.4-6.8 HG3 ARG 89 - HG LEU 87 far 0 33 0 - 5.5-9.7 HD2 LYS 86 - HG LEU 87 far 0 54 0 - 6.1-9.0 HG LEU 26 - HG12 ILE 58 far 0 96 0 - 8.4-9.7 HG LEU 26 - HG13 ILE 58 far 0 93 0 - 9.0-10.4 HG LEU 66 - HG12 ILE 58 far 0 76 0 - 9.3-11.1 HD2 LYS 93 - HG LEU 87 far 0 35 0 - 9.5-12.5 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 3.2-3.2 3.2=100 QG2 ILE 58 + HG13 ILE 58 OK 99 99 100 100 2.3-2.4 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 - 5.7-6.6 QD1 ILE 56 - HG13 ILE 58 far 0 82 0 - 6.2-7.3 QD1 LEU 66 - HG12 ILE 58 far 0 100 0 - 8.4-9.5 QD1 LEU 132 - HG LEU 87 far 0 51 0 - 9.6-10.8 QD1 LEU 66 - HG13 ILE 58 far 0 99 0 - 9.6-10.6 QG1 VAL 71 - HG LEU 87 far 0 54 0 - 9.7-12.0 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 3.2-3.2 3.2=100 QG2 ILE 58 + HG13 ILE 58 OK 80 80 100 100 2.3-2.4 3.2=100 QD1 LEU 66 - HG12 ILE 58 far 0 87 0 - 8.4-9.5 QD1 LEU 132 - HG LEU 87 far 0 26 0 - 9.6-10.8 QD1 LEU 66 - HG13 ILE 58 far 0 84 0 - 9.6-10.6 QG1 VAL 71 - HG LEU 87 far 0 33 0 - 9.7-12.0 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 3.5-3.7 4.5=100 H ILE 58 + HG12 ILE 58 OK 99 99 100 100 1.9-2.2 4.5=100 H GLN 133 - HG LEU 79 far 0 61 0 - 7.3-7.7 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 3.7-3.8 4.1=100 HA ILE 58 + HG12 ILE 58 OK 99 99 100 100 3.1-3.2 4.1=100 HA PRO 57 + HG12 ILE 58 OK 63 73 100 87 3.8-4.1 10594/2.1=55...(6) HA PRO 57 + HG13 ILE 58 OK 23 76 35 87 5.5-5.8 10594/2.1=55...(6) HA ASN 84 - HG LEU 87 far 0 69 0 - 6.9-9.8 HA ASN 84 - HG LEU 79 far 0 65 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 1579 from cnoeabs.peaks (1.70, 1.29, 26.45 ppm; 3.94 A): 2 out of 13 assignments used, quality = 1.00: * HB ILE 58 + HG13 ILE 58 OK 100 100 100 100 2.4-2.5 2.9=100 HB ILE 58 + HG12 ILE 58 OK 99 99 100 100 2.4-2.5 2.9=100 HB2 LYS 85 - HG LEU 87 far 10 69 15 - 1.9-4.3 HB3 GLU 81 - HG LEU 87 far 0 40 0 - 5.4-6.8 HG3 ARG 89 - HG LEU 87 far 0 43 0 - 5.5-9.7 HB3 ARG 109 - HG LEU 79 far 0 45 0 - 5.5-6.7 HD2 LYS 86 - HG LEU 87 far 0 69 0 - 6.1-9.0 HB3 GLU 81 - HG LEU 79 far 0 37 0 - 7.4-7.8 HG LEU 26 - HG12 ILE 58 far 0 93 0 - 8.4-9.7 HG LEU 26 - HG13 ILE 58 far 0 96 0 - 9.0-10.4 HG LEU 66 - HG12 ILE 58 far 0 73 0 - 9.3-11.1 HD2 LYS 93 - HG LEU 87 far 0 45 0 - 9.5-12.5 HD2 LYS 86 - HG LEU 79 far 0 65 0 - 9.7-10.2 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 2.3-2.4 3.2=100 QG2 ILE 58 + HG12 ILE 58 OK 99 99 100 100 3.2-3.2 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 2.0-2.3 2.1/10979=60, ~8738=47...(20) QD1 ILE 56 - HG12 ILE 58 far 0 82 0 - 5.7-6.6 QD1 ILE 56 - HG13 ILE 58 far 0 85 0 - 6.2-7.3 QD1 LEU 66 - HG12 ILE 58 far 0 99 0 - 8.4-9.5 QD1 LEU 66 - HG LEU 79 far 0 65 0 - 9.4-10.0 QD1 LEU 132 - HG LEU 87 far 0 65 0 - 9.6-10.8 QD1 LEU 66 - HG13 ILE 58 far 0 100 0 - 9.6-10.6 QG1 VAL 71 - HG LEU 87 far 0 68 0 - 9.7-12.0 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 2.3-2.4 3.2=100 QG2 ILE 58 + HG12 ILE 58 OK 80 80 100 100 3.2-3.2 3.2=100 QD1 LEU 132 + HG LEU 79 OK 32 32 100 99 2.0-2.3 2.1/10979=60, ~8738=47...(17) QD1 LEU 66 - HG12 ILE 58 far 0 84 0 - 8.4-9.5 QD1 LEU 66 - HG LEU 79 far 0 50 0 - 9.4-10.0 QD1 LEU 132 - HG LEU 87 far 0 34 0 - 9.6-10.8 QD1 LEU 66 - HG13 ILE 58 far 0 87 0 - 9.6-10.6 QG1 VAL 71 - HG LEU 87 far 0 43 0 - 9.7-12.0 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 3.0-3.2 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 2.1-2.3 1562/3.1=52, 4.1=50...(12) HA PRO 57 - QD1 ILE 58 far 0 76 0 - 4.2-4.6 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 3.2-3.2 3.2=100 HG LEU 26 - QD1 ILE 58 far 0 96 0 - 5.6-6.7 HG LEU 66 - QD1 ILE 58 far 0 76 0 - 7.0-8.5 HB3 LEU 95 - QD1 ILE 58 far 0 100 0 - 8.7-9.4 HG LEU 97 - QD1 ILE 58 far 0 89 0 - 8.9-10.0 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 8 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 HG3 LYS 61 - QD1 ILE 58 far 0 68 0 - 6.3-8.4 HG2 LYS 61 - QD1 ILE 58 far 0 83 0 - 6.5-8.2 HG3 LYS 24 - QD1 ILE 58 far 0 85 0 - 9.6-10.6 QB ALA 104 - QD1 ILE 58 far 0 100 0 - 9.7-10.3 HB3 LEU 97 - QD1 ILE 58 far 0 63 0 - 9.8-10.9 QG2 THR 102 - QD1 ILE 58 far 0 89 0 - 10.0-12.7 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 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 100 100 100 100 2.1-2.1 2.1=100 HG2 LYS 61 - QD1 ILE 58 far 0 71 0 - 6.5-8.2 HG3 LYS 24 - QD1 ILE 58 far 0 93 0 - 9.6-10.6 QB ALA 104 - QD1 ILE 58 far 0 98 0 - 9.7-10.3 QG2 THR 102 - QD1 ILE 58 far 0 78 0 - 10.0-12.7 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 3.8-4.0 1568/3.1=72...(18) Violated in 0 structures by 0.00 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 6 assignments used, quality = 1.00: * HB2 MET 59 + HA MET 59 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 GLN 62 - HA MET 59 far 0 99 0 - 5.9-7.2 HB ILE 101 - HA MET 59 far 0 87 0 - 6.3-7.2 HB2 LYS 24 - HA GLU 28 far 0 39 0 - 7.5-8.2 HB3 GLN 111 - HA MET 59 far 0 81 0 - 7.8-9.6 QE MET 68 - HA GLU 28 far 0 47 0 - 9.3-10.5 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 6 assignments used, quality = 1.00: * HB3 MET 59 + HA MET 59 OK 100 100 100 100 2.3-2.8 3.0=100 HB3 ARG 35 - HA GLU 28 far 0 49 0 - 4.8-6.9 HB3 LYS 24 - HA GLU 28 far 0 37 0 - 5.9-8.0 HG2 PRO 57 - HA MET 59 far 0 99 0 - 7.4-8.4 HG LEU 39 - HA GLU 28 far 0 52 0 - 8.6-9.2 HG LEU 95 - HA MET 59 far 0 85 0 - 9.6-10.7 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 4 assignments used, quality = 1.00: * HG2 MET 59 + HA MET 59 OK 100 100 100 100 2.2-3.8 3.7=100 HG3 MET 59 + HA MET 59 OK 100 100 100 100 2.4-4.0 3.7=100 HG3 GLN 25 - HA GLU 28 far 0 40 0 - 6.6-7.4 HG2 GLN 25 - HA GLU 28 far 0 52 0 - 8.1-8.6 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 4 assignments used, quality = 1.00: * HG3 MET 59 + HA MET 59 OK 100 100 100 100 2.4-4.0 3.7=100 HG2 MET 59 + HA MET 59 OK 100 100 100 100 2.2-3.8 3.7=100 HG3 GLN 25 - HA GLU 28 far 0 45 0 - 6.6-7.4 HG2 GLN 25 - HA GLU 28 far 0 53 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 1599 from cnoeabs.peaks (1.99, 4.56, 54.90 ppm; 4.65 A increased from 4.14 A): 1 out of 5 assignments used, quality = 1.00: * QE MET 59 + HA MET 59 OK 100 100 100 100 3.2-4.6 4.6=100 QE MET 11 - HA MET 59 far 0 95 0 - 7.5-11.2 HB2 GLN 111 - HA MET 59 far 0 99 0 - 7.8-9.3 HB VAL 63 - HA MET 59 far 0 100 0 - 8.0-8.3 HB2 LYS 34 - HA GLU 28 far 0 29 0 - 9.8-11.8 Violated in 0 structures by 0.00 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 2.2-2.2 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): 1 out of 3 assignments used, quality = 1.00: * HA MET 59 + HB2 MET 59 OK 100 100 100 100 2.5-3.0 3.0=100 HA LEU 97 - HB2 MET 59 far 5 99 5 - 4.6-6.2 HA PRO 98 - HB2 MET 59 far 0 95 0 - 8.1-10.1 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 3 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 - 6.5-8.4 HG LEU 95 - HB2 MET 59 far 0 85 0 - 7.2-8.7 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 2.2-3.0 3.0=100 HG2 GLN 25 - HB2 MET 59 far 0 100 0 - 8.3-11.1 HG3 GLN 25 - HB2 MET 59 far 0 87 0 - 8.8-11.6 HB ILE 91 - HB2 MET 59 far 0 100 0 - 9.5-10.1 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 2.2-3.0 3.0=100 HG2 MET 59 + HB2 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLN 25 - HB2 MET 59 far 0 100 0 - 8.3-11.1 HG3 GLN 25 - HB2 MET 59 far 0 93 0 - 8.8-11.6 HB ILE 91 - HB2 MET 59 far 0 100 0 - 9.5-10.1 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 = 0.99: * QE MET 59 + HB2 MET 59 OK 99 100 100 99 2.4-4.1 4.2=92, 1636/1.8=67...(12) HB2 GLN 111 - HB2 MET 59 far 0 99 0 - 6.7-8.5 HB VAL 63 - HB2 MET 59 far 0 100 0 - 6.9-9.3 QE MET 11 - HB2 MET 59 far 0 95 0 - 9.0-12.1 Violated in 0 structures by 0.00 A. Peak 1610 from cnoeabs.peaks (4.56, 1.78, 35.50 ppm; 4.69 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 59 + HB3 MET 59 OK 100 100 100 100 2.3-2.8 3.0=100 HA LEU 97 - HB3 MET 59 poor 20 99 20 - 4.4-7.6 HA PRO 98 - HB3 MET 59 far 0 95 0 - 8.1-10.9 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 HB ILE 101 - HB3 MET 59 far 0 87 0 - 4.7-7.1 HB2 GLN 62 - HB3 MET 59 far 0 99 0 - 5.8-8.0 HB3 GLN 111 - HB3 MET 59 far 0 81 0 - 5.9-8.6 HB3 LEU 69 - HB3 MET 59 far 0 93 0 - 9.9-11.4 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 2.5-3.0 3.0=100 HG3 MET 59 + HB3 MET 59 OK 100 100 100 100 2.4-3.0 3.0=100 HB ILE 91 - HB3 MET 59 far 0 100 0 - 9.4-10.4 HG2 GLN 25 - HB3 MET 59 far 0 100 0 - 9.4-11.1 HG3 GLN 25 - HB3 MET 59 far 0 87 0 - 9.8-11.7 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 2.5-3.0 3.0=100 HB ILE 91 - HB3 MET 59 far 0 100 0 - 9.4-10.4 HG2 GLN 25 - HB3 MET 59 far 0 100 0 - 9.4-11.1 HG3 GLN 25 - HB3 MET 59 far 0 93 0 - 9.8-11.7 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 2.0-3.5 4.2=100 HB2 GLN 111 - HB3 MET 59 far 0 99 0 - 5.8-8.3 HB VAL 63 - HB3 MET 59 far 0 100 0 - 7.9-9.1 QE MET 11 - HB3 MET 59 far 0 95 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 1618 from cnoeabs.peaks (4.56, 2.38, 32.38 ppm; 4.75 A): 3 out of 6 assignments used, quality = 1.00: * HA MET 59 + HG2 MET 59 OK 100 100 100 100 2.2-3.8 3.7=100 HA MET 59 + HG3 MET 59 OK 99 99 100 100 2.4-4.0 3.7=100 HA LEU 97 + HG2 MET 59 OK 62 99 65 96 4.1-7.7 4.1/8378=69, 3.7/9128=33...(12) HA LEU 97 - HG3 MET 59 far 5 97 5 - 4.6-7.0 HA PRO 98 - HG2 MET 59 far 0 95 0 - 7.2-10.9 HA PRO 98 - HG3 MET 59 far 0 93 0 - 8.0-10.4 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 10 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 2.2-3.0 3.0=100 HB ILE 101 + HG3 MET 59 OK 59 85 70 99 4.3-7.5 3.2/9181=35, 2.1/9186=34...(29) HB ILE 101 + HG2 MET 59 OK 30 87 35 99 4.5-7.2 2.1/9186=39, 3.2/9181=31...(29) HB2 GLN 62 - HG2 MET 59 far 0 99 0 - 4.9-8.8 HB2 GLN 62 - HG3 MET 59 far 0 98 0 - 5.3-8.9 HB3 GLN 111 - HG3 MET 59 far 0 79 0 - 5.8-9.6 HB3 GLN 111 - HG2 MET 59 far 0 81 0 - 5.9-9.0 HB3 LEU 69 - HG3 MET 59 far 0 92 0 - 8.9-12.3 HB3 LEU 69 - HG2 MET 59 far 0 93 0 - 9.8-11.3 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 6 assignments used, quality = 1.00: * HB3 MET 59 + HG2 MET 59 OK 100 100 100 100 2.5-3.0 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 - 5.4-9.2 HG2 PRO 57 - HG3 MET 59 far 0 98 0 - 5.8-9.3 HG LEU 95 - HG3 MET 59 far 0 83 0 - 6.7-9.0 HG LEU 95 - HG2 MET 59 far 0 85 0 - 6.9-9.0 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 2.0-3.4 3.4=100 HB2 GLN 111 - HG3 MET 59 far 0 97 0 - 5.3-8.9 HB2 GLN 111 - HG2 MET 59 far 0 99 0 - 5.7-8.4 HB VAL 63 - HG3 MET 59 far 0 99 0 - 6.7-10.0 HB VAL 63 - HG2 MET 59 far 0 100 0 - 6.7-9.8 QE MET 11 - HG2 MET 59 far 0 95 0 - 9.1-13.2 QE MET 11 - HG3 MET 59 far 0 93 0 - 9.4-13.1 Violated in 0 structures by 0.00 A. Peak 1626 from cnoeabs.peaks (4.56, 2.39, 32.38 ppm; 4.70 A): 3 out of 6 assignments used, quality = 1.00: * HA MET 59 + HG3 MET 59 OK 100 100 100 100 2.4-4.0 3.7=100 HA MET 59 + HG2 MET 59 OK 99 99 100 100 2.2-3.8 3.7=100 HA LEU 97 + HG2 MET 59 OK 56 97 60 96 4.1-7.7 4.1/8378=67, 3.7/9128=32...(12) HA LEU 97 - HG3 MET 59 far 5 99 5 - 4.6-7.0 HA PRO 98 - HG2 MET 59 far 0 93 0 - 7.2-10.9 HA PRO 98 - HG3 MET 59 far 0 95 0 - 8.0-10.4 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 10 assignments used, quality = 1.00: * HB2 MET 59 + HG3 MET 59 OK 100 100 100 100 2.2-3.0 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 4.3-7.5 3.2/9181=34, 2.1/9186=31...(29) HB ILE 101 + HG2 MET 59 OK 21 85 25 99 4.5-7.2 2.1/9186=36, 3.2/9181=30...(29) HB2 GLN 62 - HG2 MET 59 far 0 98 0 - 4.9-8.8 HB2 GLN 62 - HG3 MET 59 far 0 99 0 - 5.3-8.9 HB3 GLN 111 - HG3 MET 59 far 0 81 0 - 5.8-9.6 HB3 GLN 111 - HG2 MET 59 far 0 79 0 - 5.9-9.0 HB3 LEU 69 - HG3 MET 59 far 0 93 0 - 8.9-12.3 HB3 LEU 69 - HG2 MET 59 far 0 92 0 - 9.8-11.3 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 6 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 2.5-3.0 3.0=100 HG2 PRO 57 - HG2 MET 59 far 0 98 0 - 5.4-9.2 HG2 PRO 57 - HG3 MET 59 far 0 99 0 - 5.8-9.3 HG LEU 95 - HG3 MET 59 far 0 85 0 - 6.7-9.0 HG LEU 95 - HG2 MET 59 far 0 83 0 - 6.9-9.0 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 2.0-3.4 3.4=100 QE MET 59 + HG2 MET 59 OK 99 99 100 100 2.0-3.4 3.4=100 HB2 GLN 111 - HG3 MET 59 far 0 99 0 - 5.3-8.9 HB2 GLN 111 - HG2 MET 59 far 0 97 0 - 5.7-8.4 HB VAL 63 - HG3 MET 59 far 0 100 0 - 6.7-10.0 HB VAL 63 - HG2 MET 59 far 0 99 0 - 6.7-9.8 QE MET 11 - HG2 MET 59 far 0 93 0 - 9.1-13.2 QE MET 11 - HG3 MET 59 far 0 95 0 - 9.4-13.1 Violated in 0 structures by 0.00 A. Peak 1634 from cnoeabs.peaks (4.56, 1.99, 17.69 ppm; 6.10 A): 2 out of 3 assignments used, quality = 1.00: * HA MET 59 + QE MET 59 OK 100 100 100 100 3.2-4.6 4.6=100 HA LEU 97 + QE MET 59 OK 83 99 85 99 5.3-6.9 9033/10097=75...(8) HA PRO 98 - QE MET 59 far 0 95 0 - 7.1-8.8 Violated in 0 structures by 0.00 A. Peak 1635 from cnoeabs.peaks (1.92, 1.99, 17.69 ppm; 4.11 A): 2 out of 10 assignments used, quality = 1.00: * HB2 MET 59 + QE MET 59 OK 100 100 100 100 2.4-4.1 1607=100, 1.8/1636=67...(12) HB ILE 101 + QE MET 59 OK 86 87 100 99 3.1-4.1 9199/9200=70...(19) HB3 GLN 111 - QE MET 59 far 0 81 0 - 5.3-6.3 HB2 GLN 62 - QE MET 59 far 0 99 0 - 7.0-9.0 HB3 LEU 69 - QE MET 59 far 0 93 0 - 7.4-8.7 HB2 ARG 89 - QE MET 59 far 0 93 0 - 7.8-10.3 HB3 ARG 89 - QE MET 59 far 0 85 0 - 7.9-9.5 HB3 LYS 93 - QE MET 59 far 0 63 0 - 8.2-10.0 QE MET 68 - QE MET 59 far 0 96 0 - 8.8-10.5 HG13 ILE 83 - QE MET 59 far 0 100 0 - 9.4-10.5 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 4 assignments used, quality = 1.00: * HB3 MET 59 + QE MET 59 OK 100 100 100 100 2.0-3.5 4.2=100 HG LEU 95 - QE MET 59 far 0 85 0 - 5.6-7.6 HG2 PRO 57 - QE MET 59 far 0 99 0 - 5.8-6.8 HG LEU 72 - QE MET 59 far 0 99 0 - 9.1-11.0 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 5 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 2.0-3.4 3.4=100 HB ILE 91 - QE MET 59 far 0 100 0 - 5.6-7.5 HG2 GLN 25 - QE MET 59 far 0 100 0 - 9.9-11.4 HG3 GLN 25 - QE MET 59 far 0 87 0 - 9.9-11.5 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 5 assignments used, quality = 1.00: * HG3 MET 59 + QE MET 59 OK 100 100 100 100 2.0-3.4 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 - 5.6-7.5 HG2 GLN 25 - QE MET 59 far 0 100 0 - 9.9-11.4 HG3 GLN 25 - QE MET 59 far 0 93 0 - 9.9-11.5 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 2.6-2.9 3.6=98, 8295/8318=25...(15) H SER 103 - HA ALA 60 far 0 68 0 - 7.7-10.5 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 2 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 - 8.7-10.6 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; 3.85 A increased from 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 3.7=100 H SER 103 - QB ALA 60 far 0 68 0 - 7.1-9.3 Violated in 0 structures by 0.00 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 2.3-2.7 3.0=100 HB3 MET 11 - HA LYS 61 far 0 100 0 - 7.6-11.0 HB3 PRO 98 - HA LYS 61 far 0 99 0 - 9.6-11.2 HB ILE 56 - HA LYS 61 far 0 100 0 - 9.8-10.7 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 4 assignments used, quality = 1.00: * HB3 LYS 61 + HA LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLN 62 - HA LYS 61 far 0 100 0 - 5.5-6.4 HG3 PRO 98 - HA LYS 61 far 0 90 0 - 7.8-8.8 HG2 PRO 98 - HA LYS 61 far 0 63 0 - 8.4-9.5 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 5 assignments used, quality = 1.00: HG3 LYS 61 + HA LYS 61 OK 99 99 100 100 2.6-3.8 3.8=90, 1.8/1683=37...(25) * HG2 LYS 61 + HA LYS 61 OK 95 100 95 100 2.6-4.0 3.8=90, 1.8/1683=36...(25) HG13 ILE 58 - HA LYS 61 far 0 71 0 - 5.0-5.9 HG12 ILE 58 - HA LYS 61 far 0 83 0 - 6.1-6.9 QG2 THR 102 - HA LYS 61 far 0 100 0 - 8.9-12.2 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 5 assignments used, quality = 1.00: * HG3 LYS 61 + HA LYS 61 OK 100 100 100 100 2.6-3.8 3.8=100 HG2 LYS 61 + HA LYS 61 OK 99 99 100 100 2.6-4.0 3.8=100 HG12 ILE 58 - HA LYS 61 far 0 68 0 - 6.1-6.9 HG12 ILE 101 - HA LYS 61 far 0 63 0 - 7.6-8.0 QG2 THR 102 - HA LYS 61 far 0 98 0 - 8.9-12.2 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 = 0.99: * HD2 LYS 61 + HA LYS 61 OK 95 100 95 100 2.2-5.4 5.2=93, 1707/3.0=46...(33) HD3 LYS 61 + HA LYS 61 OK 85 100 85 100 3.0-5.5 5.2=93, 1717/3.0=47...(33) HB3 LEU 64 - HA LYS 61 far 0 76 0 - 8.9-10.5 HB2 LEU 97 - HA LYS 61 far 0 96 0 - 9.2-9.9 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 = 0.99: HD2 LYS 61 + HA LYS 61 OK 95 100 95 100 2.2-5.4 5.2=93, 1707/3.0=46...(33) * HD3 LYS 61 + HA LYS 61 OK 85 100 85 100 3.0-5.5 5.2=93, 1717/3.0=47...(33) HB3 LEU 64 - HA LYS 61 far 0 76 0 - 8.9-10.5 HB2 LEU 97 - HA LYS 61 far 0 96 0 - 9.2-9.9 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 1 assignment used, quality = 1.00: * H GLN 62 + HA LYS 61 OK 100 100 100 100 3.0-3.2 3.5=100 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 3.2-4.0 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 2.3-2.7 3.0=100 HD3 PRO 12 - HB2 LYS 61 far 0 63 0 - 6.9-9.3 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 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 0 100 0 - 5.7-6.8 HG3 PRO 98 - HB2 LYS 61 far 0 90 0 - 6.7-8.7 HG2 PRO 98 - HB2 LYS 61 far 0 63 0 - 7.3-9.9 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 4 assignments used, quality = 1.00: * HG2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 61 + HB2 LYS 61 OK 99 99 100 100 2.3-3.0 3.0=100 HG13 ILE 58 - HB2 LYS 61 far 0 71 0 - 6.8-7.9 HG12 ILE 58 - HB2 LYS 61 far 0 83 0 - 8.1-9.0 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 4 assignments used, quality = 1.00: * HG3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 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 63 0 - 7.2-9.1 HG12 ILE 58 - HB2 LYS 61 far 0 68 0 - 8.1-9.0 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: * HD2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.1-4.1 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 96 0 - 9.0-10.7 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: HD2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.1-4.1 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 96 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 1668 from cnoeabs.peaks (2.94, 1.96, 30.27 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.0-4.4 4.8=100 HE3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.5-4.6 4.8=100 HB2 HIS 14 - HB2 LYS 61 lone 12 97 65 18 5.1-9.5 ~9820=5, ~9853=5...(4) Violated in 0 structures by 0.00 A. Peak 1669 from cnoeabs.peaks (2.94, 1.96, 30.27 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: HE2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.0-4.4 4.8=100 * HE3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.5-4.6 4.8=100 HB2 HIS 14 - HB2 LYS 61 lone 12 97 65 18 5.1-9.5 ~9820=5, ~9853=5...(4) 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 3.0-3.9 3.8=100 H ASP 137 - HB2 GLU 131 far 0 45 0 - 8.9-9.3 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 2.2-3.0 3.0=100 HD3 PRO 12 - HB3 LYS 61 far 0 63 0 - 7.7-10.1 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 - 5.8-10.1 HB3 PRO 98 - HB3 LYS 61 far 0 99 0 - 7.6-10.6 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 6 assignments used, quality = 1.00: * HG2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 61 + HB3 LYS 61 OK 99 99 100 100 2.3-3.0 3.0=100 HB2 LEU 132 - HB2 GLU 131 far 0 74 0 - 6.0-6.1 HG13 ILE 58 - HB3 LYS 61 far 0 71 0 - 7.0-8.6 HG12 ILE 58 - HB3 LYS 61 far 0 83 0 - 8.3-9.6 QG2 THR 102 - HB3 LYS 61 far 0 100 0 - 8.8-12.6 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 6 assignments used, quality = 1.00: * HG3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 61 + HB3 LYS 61 OK 99 99 100 100 2.3-3.0 3.0=100 HB2 LEU 132 - HB2 GLU 131 far 0 74 0 - 6.0-6.1 HG12 ILE 101 - HB3 LYS 61 far 0 63 0 - 7.1-8.7 HG12 ILE 58 - HB3 LYS 61 far 0 68 0 - 8.3-9.6 QG2 THR 102 - HB3 LYS 61 far 0 98 0 - 8.8-12.6 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 4 assignments used, quality = 1.00: HD3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.0-4.0 3.6=100 * HD2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.1-3.9 3.6=100 HB2 LEU 97 - HB3 LYS 61 far 0 96 0 - 8.7-10.4 HB2 LEU 126 - HB2 GLU 131 far 0 45 0 - 9.6-10.0 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 4 assignments used, quality = 1.00: * HD3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.0-4.0 3.6=100 HD2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.1-3.9 3.6=100 HB2 LEU 97 - HB3 LYS 61 far 0 96 0 - 8.7-10.4 HB2 LEU 126 - HB2 GLU 131 far 0 45 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 1679 from cnoeabs.peaks (2.94, 2.07, 30.27 ppm; 6.79 A): 3 out of 4 assignments used, quality = 1.00: HE3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.3-5.3 4.8=100 * HE2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 3.0-4.9 4.8=100 HB3 ASN 130 + HB2 GLU 131 OK 74 74 100 100 6.1-6.2 9542/1.8=100...(14) HB2 HIS 14 - HB3 LYS 61 poor 10 97 35 29 5.9-9.8 ~1668=7, ~1669=6...(6) Violated in 0 structures by 0.00 A. Peak 1680 from cnoeabs.peaks (2.94, 2.07, 30.27 ppm; 6.79 A): 3 out of 4 assignments used, quality = 1.00: * HE3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.3-5.3 4.8=100 HE2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 3.0-4.9 4.8=100 HB3 ASN 130 + HB2 GLU 131 OK 74 74 100 100 6.1-6.2 9542/1.8=100...(14) HB2 HIS 14 - HB3 LYS 61 poor 10 97 35 29 5.9-9.8 ~1668=7, ~1669=6...(6) 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 3 assignments used, quality = 1.00: * H GLN 62 + HB3 LYS 61 OK 100 100 100 100 3.8-4.6 4.6=100 H LEU 132 + HB2 GLU 131 OK 74 74 100 100 4.0-4.0 4.6=100 HD21 ASN 128 + HB2 GLU 131 OK 69 69 100 100 3.7-3.9 9514/2.9=78...(21) Violated in 0 structures by 0.00 A. Peak 1682 from cnoeabs.peaks (8.42, 1.26, 25.29 ppm; 4.23 A increased from 3.98 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 61 + HG2 LYS 61 OK 100 100 100 100 2.8-4.3 4.9=66, 6568/1.8=36...(28) H LYS 61 + HG3 LYS 61 OK 83 98 85 100 2.6-5.0 4.9=66, 6568/1.8=42...(28) 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 2.6-4.0 3.8=93, 1653/1.8=38...(25) HA LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.6-3.8 3.8=93, 1653/1.8=37...(25) HD3 PRO 12 - HG3 LYS 61 far 0 59 0 - 6.9-11.2 HD3 PRO 12 - HG2 LYS 61 far 0 63 0 - 7.6-11.1 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 2.2-3.0 3.0=100 HB2 LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.3-3.0 3.0=100 HB3 MET 11 - HG3 LYS 61 far 0 97 0 - 4.5-11.2 HB3 MET 11 - HG2 LYS 61 far 0 100 0 - 5.6-11.2 HB3 PRO 98 - HG2 LYS 61 far 0 99 0 - 6.8-10.3 HB3 PRO 98 - HG3 LYS 61 far 0 97 0 - 6.9-10.5 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 2.3-3.0 3.0=100 HB3 LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.3-3.0 3.0=100 HB3 GLN 62 - HG3 LYS 61 far 10 97 10 - 3.7-8.1 HB3 GLN 62 - HG2 LYS 61 far 5 100 5 - 3.6-8.3 HG3 PRO 98 - HG2 LYS 61 far 0 90 0 - 5.2-8.1 HG3 PRO 98 - HG3 LYS 61 far 0 86 0 - 5.4-8.4 HG2 PRO 98 - HG2 LYS 61 far 0 63 0 - 6.2-9.2 HG2 PRO 98 - HG3 LYS 61 far 0 59 0 - 6.2-9.4 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 - HG2 LYS 61 far 0 96 0 - 8.3-10.8 HB2 LEU 97 - HG3 LYS 61 far 0 92 0 - 8.4-10.4 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 - HG2 LYS 61 far 0 96 0 - 8.3-10.8 HB2 LEU 97 - HG3 LYS 61 far 0 92 0 - 8.4-10.4 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: 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 2.4-4.2 3.8=100 HE2 LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.0-4.2 3.8=100 HE3 LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.2-4.2 3.8=100 HB2 HIS 14 - HG3 LYS 61 far 0 94 0 - 5.5-10.7 HB2 HIS 14 - HG2 LYS 61 far 0 97 0 - 6.5-10.5 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: * 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 2.4-4.2 3.8=100 HE2 LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.0-4.2 3.8=100 HE3 LYS 61 + HG3 LYS 61 OK 98 98 100 100 2.2-4.2 3.8=100 HB2 HIS 14 - HG3 LYS 61 far 0 94 0 - 5.5-10.7 HB2 HIS 14 - HG2 LYS 61 far 0 97 0 - 6.5-10.5 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 2 assignments used, quality = 1.00: H LYS 61 + HG2 LYS 61 OK 98 98 100 100 2.8-4.3 4.9=65, 6568/1.8=36...(28) * H LYS 61 + HG3 LYS 61 OK 85 100 85 100 2.6-5.0 4.9=65, 6568/1.8=42...(28) 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 2.6-3.8 3.8=99 HA LYS 61 + HG2 LYS 61 OK 98 98 100 99 2.6-4.0 3.8=99 HD3 PRO 12 - HG3 LYS 61 far 0 63 0 - 6.9-11.2 HD3 PRO 12 - HG2 LYS 61 far 0 59 0 - 7.6-11.1 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 2.3-3.0 3.0=100 HB2 LYS 61 + HG2 LYS 61 OK 98 98 100 100 2.2-3.0 3.0=100 HB3 MET 11 - HG3 LYS 61 far 0 100 0 - 4.5-11.2 HB3 MET 11 - HG2 LYS 61 far 0 97 0 - 5.6-11.2 HB3 PRO 98 - HG2 LYS 61 far 0 97 0 - 6.8-10.3 HB3 PRO 98 - HG3 LYS 61 far 0 99 0 - 6.9-10.5 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 2.3-3.0 3.0=100 HB3 LYS 61 + HG2 LYS 61 OK 98 98 100 100 2.3-3.0 3.0=100 HB3 GLN 62 - HG3 LYS 61 far 10 100 10 - 3.7-8.1 HB3 GLN 62 - HG2 LYS 61 far 5 97 5 - 3.6-8.3 HG3 PRO 98 - HG2 LYS 61 far 0 86 0 - 5.2-8.1 HG3 PRO 98 - HG3 LYS 61 far 0 90 0 - 5.4-8.4 HG2 PRO 98 - HG2 LYS 61 far 0 59 0 - 6.2-9.2 HG2 PRO 98 - HG3 LYS 61 far 0 63 0 - 6.2-9.4 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 - HG2 LYS 61 far 0 92 0 - 8.3-10.8 HB2 LEU 97 - HG3 LYS 61 far 0 96 0 - 8.4-10.4 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 - HG2 LYS 61 far 0 92 0 - 8.3-10.8 HB2 LEU 97 - HG3 LYS 61 far 0 96 0 - 8.4-10.4 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 2.0-4.2 3.8=100 HE3 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.2-4.2 3.8=100 HE3 LYS 61 + HG2 LYS 61 OK 98 98 100 100 2.0-4.2 3.8=100 HE2 LYS 61 + HG2 LYS 61 OK 98 98 100 100 2.4-4.2 3.8=100 HB2 HIS 14 - HG3 LYS 61 far 0 97 0 - 5.5-10.7 HB2 HIS 14 - HG2 LYS 61 far 0 94 0 - 6.5-10.5 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 2.0-4.2 3.8=100 * HE3 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.2-4.2 3.8=100 HE3 LYS 61 + HG2 LYS 61 OK 98 98 100 100 2.0-4.2 3.8=100 HE2 LYS 61 + HG2 LYS 61 OK 98 98 100 100 2.4-4.2 3.8=100 HB2 HIS 14 - HG3 LYS 61 far 0 97 0 - 5.5-10.7 HB2 HIS 14 - HG2 LYS 61 far 0 94 0 - 6.5-10.5 Violated in 0 structures by 0.00 A. Peak 1704 from cnoeabs.peaks (8.42, 1.59, 28.90 ppm; 5.60 A increased from 4.97 A): 2 out of 2 assignments used, quality = 0.98: * H LYS 61 + HD2 LYS 61 OK 90 100 90 100 3.4-6.2 6.2=74, 1682/3.0=49...(24) H LYS 61 + HD3 LYS 61 OK 85 100 85 100 2.8-6.0 6.2=74, 1682/3.0=49...(24) 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 = 0.99: * HA LYS 61 + HD2 LYS 61 OK 95 100 95 100 2.2-5.4 5.2=91, 3.0/1707=46...(33) HA LYS 61 + HD3 LYS 61 OK 80 100 80 100 3.0-5.5 5.2=91, 3.0/1717=46...(33) HD3 PRO 12 - HD2 LYS 61 far 0 63 0 - 6.5-10.9 HD3 PRO 12 - HD3 LYS 61 far 0 63 0 - 7.1-10.5 Violated in 0 structures by 0.00 A. Peak 1706 from cnoeabs.peaks (1.96, 1.59, 28.90 ppm; 3.76 A increased from 3.54 A): 2 out of 7 assignments used, quality = 1.00: HB2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.1-4.0 3.6=100 * HB2 LYS 61 + HD2 LYS 61 OK 95 100 95 100 2.1-4.1 3.6=100 HB3 MET 11 - HD2 LYS 61 far 0 100 0 - 4.5-11.2 HB3 MET 11 - HD3 LYS 61 far 0 100 0 - 4.5-10.4 HB3 PRO 98 - HD3 LYS 61 far 0 99 0 - 7.2-11.5 HB3 PRO 98 - HD2 LYS 61 far 0 99 0 - 7.4-10.7 HB2 ARG 89 - HD3 LYS 85 far 0 36 0 - 9.4-13.8 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 8 assignments used, quality = 1.00: * HB3 LYS 61 + HD2 LYS 61 OK 99 100 100 99 2.1-3.9 3.6=99 HB3 LYS 61 + HD3 LYS 61 OK 94 100 95 99 2.0-4.0 3.6=99 HG3 PRO 98 - HD3 LYS 61 far 0 90 0 - 5.1-9.3 HG3 PRO 98 - HD2 LYS 61 far 0 90 0 - 5.2-8.5 HB3 GLN 62 - HD3 LYS 61 far 0 100 0 - 5.3-9.5 HB3 GLN 62 - HD2 LYS 61 far 0 100 0 - 5.4-9.3 HG2 PRO 98 - HD2 LYS 61 far 0 63 0 - 5.5-10.0 HG2 PRO 98 - HD3 LYS 61 far 0 63 0 - 5.7-9.8 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 - HD2 LYS 61 far 0 71 0 - 7.0-10.5 HG13 ILE 58 - HD3 LYS 61 far 0 71 0 - 7.8-10.7 HG12 ILE 58 - HD2 LYS 61 far 0 83 0 - 8.1-11.6 QB ALA 104 - HD2 LYS 61 far 0 90 0 - 8.5-12.4 HG12 ILE 58 - HD3 LYS 61 far 0 83 0 - 8.6-11.9 QB ALA 104 - HD3 LYS 61 far 0 90 0 - 9.1-12.2 QG2 THR 102 - HD3 LYS 61 far 0 100 0 - 9.3-13.3 QG2 THR 102 - HD2 LYS 61 far 0 100 0 - 9.4-13.7 HB3 LEU 97 - HD2 LYS 61 far 0 99 0 - 9.6-13.2 HB3 LEU 97 - HD3 LYS 61 far 0 99 0 - 9.9-13.5 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 0 33 0 - 5.3-7.5 HG12 ILE 101 - HD2 LYS 61 far 0 63 0 - 5.4-10.1 HG12 ILE 101 - HD3 LYS 61 far 0 63 0 - 6.0-9.9 HG12 ILE 58 - HD2 LYS 61 far 0 68 0 - 8.1-11.6 QB ALA 104 - HD2 LYS 61 far 0 78 0 - 8.5-12.4 HG12 ILE 58 - HD3 LYS 61 far 0 68 0 - 8.6-11.9 QB ALA 104 - HD3 LYS 61 far 0 78 0 - 9.1-12.2 QG2 THR 102 - HD3 LYS 61 far 0 98 0 - 9.3-13.3 QG2 THR 102 - HD2 LYS 61 far 0 98 0 - 9.4-13.7 HB3 LEU 97 - HD2 LYS 61 far 0 100 0 - 9.6-13.2 HB3 LEU 97 - HD3 LYS 61 far 0 100 0 - 9.9-13.5 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 2.4-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 50 50 100 100 2.3-3.0 2.9=100 HB2 HIS 14 - HD2 LYS 61 far 0 97 0 - 5.1-11.3 HB2 HIS 14 - HD3 LYS 61 far 0 97 0 - 6.2-11.4 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 2.4-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 50 50 100 100 2.3-3.0 2.9=100 HB2 HIS 14 - HD2 LYS 61 far 0 97 0 - 5.1-11.3 HB2 HIS 14 - HD3 LYS 61 far 0 97 0 - 6.2-11.4 Violated in 0 structures by 0.00 A. Peak 1715 from cnoeabs.peaks (8.42, 1.59, 28.90 ppm; 5.60 A increased from 4.97 A): 2 out of 2 assignments used, quality = 0.98: H LYS 61 + HD2 LYS 61 OK 90 100 90 100 3.4-6.2 6.2=74, 1682/3.0=49...(24) * H LYS 61 + HD3 LYS 61 OK 85 100 85 100 2.8-6.0 6.2=74, 1682/3.0=49...(24) 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 = 0.99: HA LYS 61 + HD2 LYS 61 OK 95 100 95 100 2.2-5.4 5.2=91, 3.0/1707=46...(33) * HA LYS 61 + HD3 LYS 61 OK 80 100 80 100 3.0-5.5 5.2=91, 3.0/1717=46...(33) HD3 PRO 12 - HD2 LYS 61 far 0 63 0 - 6.5-10.9 HD3 PRO 12 - HD3 LYS 61 far 0 63 0 - 7.1-10.5 Violated in 0 structures by 0.00 A. Peak 1717 from cnoeabs.peaks (1.96, 1.59, 28.90 ppm; 3.76 A increased from 3.54 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LYS 61 + HD3 LYS 61 OK 100 100 100 100 2.1-4.0 3.6=100 HB2 LYS 61 + HD2 LYS 61 OK 95 100 95 100 2.1-4.1 3.6=100 HB3 MET 11 - HD2 LYS 61 far 0 100 0 - 4.5-11.2 HB3 MET 11 - HD3 LYS 61 far 0 100 0 - 4.5-10.4 HB3 PRO 98 - HD3 LYS 61 far 0 99 0 - 7.2-11.5 HB3 PRO 98 - HD2 LYS 61 far 0 99 0 - 7.4-10.7 HB2 ARG 89 - HD3 LYS 85 far 0 36 0 - 9.4-13.8 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 8 assignments used, quality = 1.00: HB3 LYS 61 + HD2 LYS 61 OK 99 100 100 99 2.1-3.9 3.6=99 * HB3 LYS 61 + HD3 LYS 61 OK 94 100 95 99 2.0-4.0 3.6=99 HG3 PRO 98 - HD3 LYS 61 far 0 90 0 - 5.1-9.3 HG3 PRO 98 - HD2 LYS 61 far 0 90 0 - 5.2-8.5 HB3 GLN 62 - HD3 LYS 61 far 0 100 0 - 5.3-9.5 HB3 GLN 62 - HD2 LYS 61 far 0 100 0 - 5.4-9.3 HG2 PRO 98 - HD2 LYS 61 far 0 63 0 - 5.5-10.0 HG2 PRO 98 - HD3 LYS 61 far 0 63 0 - 5.7-9.8 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 - HD2 LYS 61 far 0 71 0 - 7.0-10.5 HG13 ILE 58 - HD3 LYS 61 far 0 71 0 - 7.8-10.7 HG12 ILE 58 - HD2 LYS 61 far 0 83 0 - 8.1-11.6 QB ALA 104 - HD2 LYS 61 far 0 90 0 - 8.5-12.4 HG12 ILE 58 - HD3 LYS 61 far 0 83 0 - 8.6-11.9 QB ALA 104 - HD3 LYS 61 far 0 90 0 - 9.1-12.2 QG2 THR 102 - HD3 LYS 61 far 0 100 0 - 9.3-13.3 QG2 THR 102 - HD2 LYS 61 far 0 100 0 - 9.4-13.7 HB3 LEU 97 - HD2 LYS 61 far 0 99 0 - 9.6-13.2 HB3 LEU 97 - HD3 LYS 61 far 0 99 0 - 9.9-13.5 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 0 33 0 - 5.3-7.5 HG12 ILE 101 - HD2 LYS 61 far 0 63 0 - 5.4-10.1 HG12 ILE 101 - HD3 LYS 61 far 0 63 0 - 6.0-9.9 HG12 ILE 58 - HD2 LYS 61 far 0 68 0 - 8.1-11.6 QB ALA 104 - HD2 LYS 61 far 0 78 0 - 8.5-12.4 HG12 ILE 58 - HD3 LYS 61 far 0 68 0 - 8.6-11.9 QB ALA 104 - HD3 LYS 61 far 0 78 0 - 9.1-12.2 QG2 THR 102 - HD3 LYS 61 far 0 98 0 - 9.3-13.3 QG2 THR 102 - HD2 LYS 61 far 0 98 0 - 9.4-13.7 HB3 LEU 97 - HD2 LYS 61 far 0 100 0 - 9.6-13.2 HB3 LEU 97 - HD3 LYS 61 far 0 100 0 - 9.9-13.5 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 2.4-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 50 50 100 100 2.3-3.0 2.9=100 HB2 HIS 14 - HD2 LYS 61 far 0 97 0 - 5.1-11.3 HB2 HIS 14 - HD3 LYS 61 far 0 97 0 - 6.2-11.4 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 2.4-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 50 50 100 100 2.3-3.0 2.9=100 HB2 HIS 14 - HD2 LYS 61 far 0 97 0 - 5.1-11.3 HB2 HIS 14 - HD3 LYS 61 far 0 97 0 - 6.2-11.4 Violated in 0 structures by 0.00 A. Peak 1728 from cnoeabs.peaks (1.96, 2.94, 41.80 ppm; 4.51 A increased from 4.01 A): 2 out of 19 assignments used, quality = 1.00: * HB2 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.0-4.4 4.8=83, 1717/3.0=41...(33) HB2 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.5-4.6 4.8=83, 1717/3.0=41...(33) HB3 MET 11 - HE2 LYS 61 far 10 100 10 - 4.2-9.9 HB3 MET 11 - HE3 LYS 61 far 5 100 5 - 4.5-10.1 HB2 ARG 89 - HE3 LYS 93 far 0 70 0 - 5.6-8.7 HB3 PRO 98 - HE3 LYS 93 far 0 98 0 - 5.7-10.3 HB3 PRO 98 - HE2 LYS 93 far 0 75 0 - 6.4-11.4 HB3 PRO 98 - HE2 LYS 61 far 0 99 0 - 6.4-11.4 HB2 ARG 89 - HE2 LYS 93 far 0 49 0 - 6.8-9.5 HB3 PRO 98 - HE3 LYS 61 far 0 99 0 - 7.0-11.4 HB2 ARG 89 - HE3 LYS 85 far 0 64 0 - 8.6-14.0 HB3 GLU 75 - HE2 LYS 85 far 0 62 0 - 9.2-13.4 HB3 GLU 122 - HE2 LYS 48 far 0 60 0 - 9.2-12.7 HB3 PRO 52 - HE3 LYS 48 far 0 66 0 - 9.3-12.5 HB3 GLU 75 - HE3 LYS 85 far 0 75 0 - 9.3-13.5 HB3 PRO 52 - HE2 LYS 48 far 0 54 0 - 9.5-12.4 HG2 PRO 52 - HE3 LYS 48 far 0 68 0 - 9.5-13.1 HB3 GLU 122 - HE3 LYS 48 far 0 73 0 - 9.6-12.5 HG2 PRO 52 - HE2 LYS 48 far 0 56 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 1729 from cnoeabs.peaks (2.07, 2.94, 41.80 ppm; 4.58 A): 2 out of 20 assignments used, quality = 0.99: * HB3 LYS 61 + HE2 LYS 61 OK 95 100 95 100 3.0-4.9 4.8=87, 1707/3.0=41...(30) HB3 LYS 61 + HE3 LYS 61 OK 85 100 85 100 2.3-5.3 4.8=87, 1707/3.0=41...(30) HB3 GLN 62 - HE2 LYS 61 far 5 100 5 - 4.5-10.3 HG3 PRO 98 - HE2 LYS 61 far 0 90 0 - 5.3-9.4 HB3 GLN 62 - HE3 LYS 61 far 0 100 0 - 5.5-10.6 HG3 PRO 98 - HE3 LYS 61 far 0 90 0 - 6.0-9.6 HG2 PRO 98 - HE2 LYS 61 far 0 63 0 - 6.5-10.9 HG2 PRO 98 - HE3 LYS 61 far 0 63 0 - 6.9-10.8 HD2 ARG 49 - HE3 LYS 48 far 0 86 0 - 7.0-10.1 HD2 ARG 49 - HE2 LYS 48 far 0 73 0 - 7.5-10.3 HG3 PRO 98 - HE3 LYS 93 far 0 87 0 - 7.6-11.8 HG2 PRO 98 - HE3 LYS 93 far 0 60 0 - 7.7-10.8 HG2 GLU 122 - HE2 LYS 48 far 0 73 0 - 7.8-12.3 HG2 GLU 122 - HE3 LYS 48 far 0 86 0 - 7.8-13.1 HB2 PRO 52 - HE3 LYS 48 far 0 68 0 - 7.9-10.9 HG3 PRO 98 - HE2 LYS 93 far 0 64 0 - 8.0-12.8 HB2 PRO 52 - HE2 LYS 48 far 0 56 0 - 8.0-10.9 HG2 PRO 98 - HE2 LYS 93 far 0 41 0 - 8.1-11.9 HG2 PRO 118 - HE2 LYS 48 far 0 65 0 - 9.2-11.8 HG2 PRO 118 - HE3 LYS 48 far 0 78 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 1730 from cnoeabs.peaks (1.26, 2.94, 41.80 ppm; 3.65 A increased from 3.25 A): 4 out of 17 assignments used, quality = 1.00: HG3 LYS 61 + HE3 LYS 61 OK 94 99 95 99 2.2-4.2 3.8=87, 3.0/1739=21...(20) * HG2 LYS 61 + HE2 LYS 61 OK 89 100 90 99 2.4-4.2 3.8=87, 3.0/1740=22...(20) HG3 LYS 61 + HE2 LYS 61 OK 79 99 80 99 2.0-4.2 3.8=87, 3.0/1740=22...(20) HG2 LYS 61 + HE3 LYS 61 OK 59 100 60 99 2.0-4.2 3.8=87, 3.0/1739=21...(21) QG2 THR 99 - HE3 LYS 93 far 5 98 5 - 3.0-4.2 QG2 THR 99 - HE2 LYS 93 far 0 75 0 - 4.3-5.8 HB3 LEU 97 - HE2 LYS 93 far 0 74 0 - 5.8-9.4 HB3 LEU 97 - HE3 LYS 93 far 0 97 0 - 6.2-8.9 QB ALA 104 - HE3 LYS 93 far 0 87 0 - 8.2-10.1 HG13 ILE 58 - HE2 LYS 61 far 0 71 0 - 8.3-11.4 QB ALA 104 - HE2 LYS 93 far 0 64 0 - 8.5-10.7 HG13 ILE 58 - HE3 LYS 61 far 0 71 0 - 8.7-11.7 QG2 THR 102 - HE2 LYS 61 far 0 100 0 - 8.8-14.2 QG2 THR 102 - HE3 LYS 61 far 0 100 0 - 9.5-15.0 HG12 ILE 58 - HE2 LYS 61 far 0 83 0 - 9.7-12.6 QB ALA 104 - HE2 LYS 61 far 0 90 0 - 9.7-12.9 HG12 ILE 58 - HE3 LYS 61 far 0 83 0 - 9.8-12.8 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 19 assignments used, quality = 1.00: HG3 LYS 61 + HE3 LYS 61 OK 95 100 95 100 2.2-4.2 3.8=97, 3.0/1739=23...(21) HG2 LYS 61 + HE2 LYS 61 OK 89 99 90 100 2.4-4.2 3.8=97, 3.0/1740=23...(20) * HG3 LYS 61 + HE2 LYS 61 OK 85 100 85 100 2.0-4.2 3.8=97, 3.0/1740=23...(20) HG2 LYS 61 + HE3 LYS 61 OK 74 99 75 100 2.0-4.2 3.8=97, 3.0/1739=23...(21) QG2 THR 99 - HE3 LYS 93 far 15 99 15 - 3.0-4.2 QG2 THR 99 - HE2 LYS 93 far 0 77 0 - 4.3-5.8 HB3 LEU 87 - HE3 LYS 85 far 0 59 0 - 4.8-8.5 HB3 LEU 87 - HE2 LYS 85 far 0 48 0 - 5.6-8.5 HB3 LEU 97 - HE2 LYS 93 far 0 77 0 - 5.8-9.4 HB3 LEU 97 - HE3 LYS 93 far 0 99 0 - 6.2-8.9 HG12 ILE 101 - HE2 LYS 61 far 0 63 0 - 6.8-10.6 HG12 ILE 101 - HE3 LYS 61 far 0 63 0 - 7.4-11.2 QB ALA 104 - HE3 LYS 93 far 0 75 0 - 8.2-10.1 QB ALA 104 - HE2 LYS 93 far 0 53 0 - 8.5-10.7 QG2 THR 102 - HE2 LYS 61 far 0 98 0 - 8.8-14.2 QG2 THR 102 - HE3 LYS 61 far 0 98 0 - 9.5-15.0 HG12 ILE 58 - HE2 LYS 61 far 0 68 0 - 9.7-12.6 QB ALA 104 - HE2 LYS 61 far 0 78 0 - 9.7-12.9 HG12 ILE 58 - HE3 LYS 61 far 0 68 0 - 9.8-12.8 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 2.4-3.0 2.9=100 HD3 LYS 85 + HE2 LYS 85 OK 62 62 100 100 2.3-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 57 57 100 100 2.3-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 46 46 100 100 2.4-3.0 2.9=100 HG3 LYS 48 + HE2 LYS 48 OK 45 70 70 92 2.2-3.6 3.6=64, 1142/6.0=13...(33) HG3 LYS 48 + HE3 LYS 48 OK 42 83 55 92 2.0-4.1 3.6=64, 1.8/1220=14...(33) HB2 LEU 87 - HE3 LYS 85 far 0 69 0 - 3.9-7.7 HB2 LEU 87 - HE2 LYS 85 far 0 56 0 - 4.7-7.4 HG3 ARG 49 - HE3 LYS 48 far 0 64 0 - 5.6-9.3 HG3 ARG 49 - HE2 LYS 48 far 0 52 0 - 6.0-9.5 HB2 LEU 97 - HE2 LYS 93 far 0 70 0 - 7.1-10.8 HB2 LEU 97 - HE3 LYS 93 far 0 93 0 - 7.3-10.4 HB2 LEU 126 - HE2 LYS 85 far 0 50 0 - 8.6-12.5 HB2 LEU 126 - HE3 LYS 85 far 0 62 0 - 8.7-12.8 HB2 LEU 97 - HE2 LYS 61 far 0 96 0 - 8.8-12.5 HB2 LEU 97 - HE3 LYS 61 far 0 96 0 - 8.8-12.6 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 2.4-3.0 2.9=100 HD3 LYS 85 + HE2 LYS 85 OK 62 62 100 100 2.3-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 57 57 100 100 2.3-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 46 46 100 100 2.4-3.0 2.9=100 HG3 LYS 48 + HE2 LYS 48 OK 45 70 70 92 2.2-3.6 3.6=64, 1142/6.0=13...(33) HG3 LYS 48 + HE3 LYS 48 OK 42 83 55 92 2.0-4.1 3.6=64, 1.8/1220=14...(33) HB2 LEU 87 - HE3 LYS 85 far 0 69 0 - 3.9-7.7 HB2 LEU 87 - HE2 LYS 85 far 0 56 0 - 4.7-7.4 HG3 ARG 49 - HE3 LYS 48 far 0 64 0 - 5.6-9.3 HG3 ARG 49 - HE2 LYS 48 far 0 52 0 - 6.0-9.5 HB2 LEU 97 - HE2 LYS 93 far 0 70 0 - 7.1-10.8 HB2 LEU 97 - HE3 LYS 93 far 0 93 0 - 7.3-10.4 HB2 LEU 126 - HE2 LYS 85 far 0 50 0 - 8.6-12.5 HB2 LEU 126 - HE3 LYS 85 far 0 62 0 - 8.7-12.8 HB2 LEU 97 - HE2 LYS 61 far 0 96 0 - 8.8-12.5 HB2 LEU 97 - HE3 LYS 61 far 0 96 0 - 8.8-12.6 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; 4.51 A increased from 4.01 A): 2 out of 19 assignments used, quality = 1.00: HB2 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.0-4.4 4.8=83, 1717/3.0=41...(33) * HB2 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.5-4.6 4.8=83, 1717/3.0=41...(33) HB3 MET 11 - HE2 LYS 61 far 10 100 10 - 4.2-9.9 HB3 MET 11 - HE3 LYS 61 far 5 100 5 - 4.5-10.1 HB2 ARG 89 - HE3 LYS 93 far 0 70 0 - 5.6-8.7 HB3 PRO 98 - HE3 LYS 93 far 0 98 0 - 5.7-10.3 HB3 PRO 98 - HE2 LYS 93 far 0 75 0 - 6.4-11.4 HB3 PRO 98 - HE2 LYS 61 far 0 99 0 - 6.4-11.4 HB2 ARG 89 - HE2 LYS 93 far 0 49 0 - 6.8-9.5 HB3 PRO 98 - HE3 LYS 61 far 0 99 0 - 7.0-11.4 HB2 ARG 89 - HE3 LYS 85 far 0 64 0 - 8.6-14.0 HB3 GLU 75 - HE2 LYS 85 far 0 62 0 - 9.2-13.4 HB3 GLU 122 - HE2 LYS 48 far 0 60 0 - 9.2-12.7 HB3 PRO 52 - HE3 LYS 48 far 0 66 0 - 9.3-12.5 HB3 GLU 75 - HE3 LYS 85 far 0 75 0 - 9.3-13.5 HB3 PRO 52 - HE2 LYS 48 far 0 54 0 - 9.5-12.4 HG2 PRO 52 - HE3 LYS 48 far 0 68 0 - 9.5-13.1 HB3 GLU 122 - HE3 LYS 48 far 0 73 0 - 9.6-12.5 HG2 PRO 52 - HE2 LYS 48 far 0 56 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 1740 from cnoeabs.peaks (2.07, 2.94, 41.80 ppm; 4.58 A): 2 out of 20 assignments used, quality = 0.99: HB3 LYS 61 + HE2 LYS 61 OK 95 100 95 100 3.0-4.9 4.8=87, 1707/3.0=41...(30) * HB3 LYS 61 + HE3 LYS 61 OK 85 100 85 100 2.3-5.3 4.8=87, 1707/3.0=41...(30) HB3 GLN 62 - HE2 LYS 61 far 5 100 5 - 4.5-10.3 HG3 PRO 98 - HE2 LYS 61 far 0 90 0 - 5.3-9.4 HB3 GLN 62 - HE3 LYS 61 far 0 100 0 - 5.5-10.6 HG3 PRO 98 - HE3 LYS 61 far 0 90 0 - 6.0-9.6 HG2 PRO 98 - HE2 LYS 61 far 0 63 0 - 6.5-10.9 HG2 PRO 98 - HE3 LYS 61 far 0 63 0 - 6.9-10.8 HD2 ARG 49 - HE3 LYS 48 far 0 86 0 - 7.0-10.1 HD2 ARG 49 - HE2 LYS 48 far 0 73 0 - 7.5-10.3 HG3 PRO 98 - HE3 LYS 93 far 0 87 0 - 7.6-11.8 HG2 PRO 98 - HE3 LYS 93 far 0 60 0 - 7.7-10.8 HG2 GLU 122 - HE2 LYS 48 far 0 73 0 - 7.8-12.3 HG2 GLU 122 - HE3 LYS 48 far 0 86 0 - 7.8-13.1 HB2 PRO 52 - HE3 LYS 48 far 0 68 0 - 7.9-10.9 HG3 PRO 98 - HE2 LYS 93 far 0 64 0 - 8.0-12.8 HB2 PRO 52 - HE2 LYS 48 far 0 56 0 - 8.0-10.9 HG2 PRO 98 - HE2 LYS 93 far 0 41 0 - 8.1-11.9 HG2 PRO 118 - HE2 LYS 48 far 0 65 0 - 9.2-11.8 HG2 PRO 118 - HE3 LYS 48 far 0 78 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 1741 from cnoeabs.peaks (1.26, 2.94, 41.80 ppm; 3.65 A increased from 3.25 A): 4 out of 17 assignments used, quality = 1.00: HG3 LYS 61 + HE3 LYS 61 OK 94 99 95 99 2.2-4.2 3.8=87, 3.0/1739=21...(20) HG2 LYS 61 + HE2 LYS 61 OK 89 100 90 99 2.4-4.2 3.8=87, 3.0/1740=22...(20) HG3 LYS 61 + HE2 LYS 61 OK 79 99 80 99 2.0-4.2 3.8=87, 3.0/1740=22...(20) * HG2 LYS 61 + HE3 LYS 61 OK 59 100 60 99 2.0-4.2 3.8=87, 3.0/1739=21...(21) QG2 THR 99 - HE3 LYS 93 far 5 98 5 - 3.0-4.2 QG2 THR 99 - HE2 LYS 93 far 0 75 0 - 4.3-5.8 HB3 LEU 97 - HE2 LYS 93 far 0 74 0 - 5.8-9.4 HB3 LEU 97 - HE3 LYS 93 far 0 97 0 - 6.2-8.9 QB ALA 104 - HE3 LYS 93 far 0 87 0 - 8.2-10.1 HG13 ILE 58 - HE2 LYS 61 far 0 71 0 - 8.3-11.4 QB ALA 104 - HE2 LYS 93 far 0 64 0 - 8.5-10.7 HG13 ILE 58 - HE3 LYS 61 far 0 71 0 - 8.7-11.7 QG2 THR 102 - HE2 LYS 61 far 0 100 0 - 8.8-14.2 QG2 THR 102 - HE3 LYS 61 far 0 100 0 - 9.5-15.0 HG12 ILE 58 - HE2 LYS 61 far 0 83 0 - 9.7-12.6 QB ALA 104 - HE2 LYS 61 far 0 90 0 - 9.7-12.9 HG12 ILE 58 - HE3 LYS 61 far 0 83 0 - 9.8-12.8 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 19 assignments used, quality = 1.00: * HG3 LYS 61 + HE3 LYS 61 OK 95 100 95 100 2.2-4.2 3.8=97, 3.0/1739=23...(21) HG2 LYS 61 + HE2 LYS 61 OK 89 99 90 100 2.4-4.2 3.8=97, 3.0/1740=23...(20) HG3 LYS 61 + HE2 LYS 61 OK 85 100 85 100 2.0-4.2 3.8=97, 3.0/1740=23...(20) HG2 LYS 61 + HE3 LYS 61 OK 74 99 75 100 2.0-4.2 3.8=97, 3.0/1739=23...(21) QG2 THR 99 - HE3 LYS 93 far 15 99 15 - 3.0-4.2 QG2 THR 99 - HE2 LYS 93 far 0 77 0 - 4.3-5.8 HB3 LEU 87 - HE3 LYS 85 far 0 59 0 - 4.8-8.5 HB3 LEU 87 - HE2 LYS 85 far 0 48 0 - 5.6-8.5 HB3 LEU 97 - HE2 LYS 93 far 0 77 0 - 5.8-9.4 HB3 LEU 97 - HE3 LYS 93 far 0 99 0 - 6.2-8.9 HG12 ILE 101 - HE2 LYS 61 far 0 63 0 - 6.8-10.6 HG12 ILE 101 - HE3 LYS 61 far 0 63 0 - 7.4-11.2 QB ALA 104 - HE3 LYS 93 far 0 75 0 - 8.2-10.1 QB ALA 104 - HE2 LYS 93 far 0 53 0 - 8.5-10.7 QG2 THR 102 - HE2 LYS 61 far 0 98 0 - 8.8-14.2 QG2 THR 102 - HE3 LYS 61 far 0 98 0 - 9.5-15.0 HG12 ILE 58 - HE2 LYS 61 far 0 68 0 - 9.7-12.6 QB ALA 104 - HE2 LYS 61 far 0 78 0 - 9.7-12.9 HG12 ILE 58 - HE3 LYS 61 far 0 68 0 - 9.8-12.8 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 2.4-3.0 2.9=100 HD3 LYS 85 + HE2 LYS 85 OK 62 62 100 100 2.3-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 57 57 100 100 2.3-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 46 46 100 100 2.4-3.0 2.9=100 HG3 LYS 48 + HE2 LYS 48 OK 45 70 70 92 2.2-3.6 3.6=64, 1142/6.0=13...(33) HG3 LYS 48 + HE3 LYS 48 OK 42 83 55 92 2.0-4.1 3.6=64, 1.8/1220=14...(33) HB2 LEU 87 - HE3 LYS 85 far 0 69 0 - 3.9-7.7 HB2 LEU 87 - HE2 LYS 85 far 0 56 0 - 4.7-7.4 HG3 ARG 49 - HE3 LYS 48 far 0 64 0 - 5.6-9.3 HG3 ARG 49 - HE2 LYS 48 far 0 52 0 - 6.0-9.5 HB2 LEU 97 - HE2 LYS 93 far 0 70 0 - 7.1-10.8 HB2 LEU 97 - HE3 LYS 93 far 0 93 0 - 7.3-10.4 HB2 LEU 126 - HE2 LYS 85 far 0 50 0 - 8.6-12.5 HB2 LEU 126 - HE3 LYS 85 far 0 62 0 - 8.7-12.8 HB2 LEU 97 - HE2 LYS 61 far 0 96 0 - 8.8-12.5 HB2 LEU 97 - HE3 LYS 61 far 0 96 0 - 8.8-12.6 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 2.4-3.0 2.9=100 HD3 LYS 85 + HE2 LYS 85 OK 62 62 100 100 2.3-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 57 57 100 100 2.3-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 46 46 100 100 2.4-3.0 2.9=100 HG3 LYS 48 + HE2 LYS 48 OK 45 70 70 92 2.2-3.6 3.6=64, 1142/6.0=13...(33) HG3 LYS 48 + HE3 LYS 48 OK 42 83 55 92 2.0-4.1 3.6=64, 1.8/1220=14...(33) HB2 LEU 87 - HE3 LYS 85 far 0 69 0 - 3.9-7.7 HB2 LEU 87 - HE2 LYS 85 far 0 56 0 - 4.7-7.4 HG3 ARG 49 - HE3 LYS 48 far 0 64 0 - 5.6-9.3 HG3 ARG 49 - HE2 LYS 48 far 0 52 0 - 6.0-9.5 HB2 LEU 97 - HE2 LYS 93 far 0 70 0 - 7.1-10.8 HB2 LEU 97 - HE3 LYS 93 far 0 93 0 - 7.3-10.4 HB2 LEU 126 - HE2 LYS 85 far 0 50 0 - 8.6-12.5 HB2 LEU 126 - HE3 LYS 85 far 0 62 0 - 8.7-12.8 HB2 LEU 97 - HE2 LYS 61 far 0 96 0 - 8.8-12.5 HB2 LEU 97 - HE3 LYS 61 far 0 96 0 - 8.8-12.6 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 1 assignment used, quality = 1.00: * H GLN 62 + HA GLN 62 OK 100 100 100 100 2.9-2.9 2.9=100 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): 1 out of 9 assignments used, quality = 1.00: * HB2 GLN 62 + HA GLN 62 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 PRO 12 - HA MET 11 far 0 76 0 - 4.2-4.6 HG3 PRO 12 - HA MET 11 far 0 75 0 - 4.3-4.5 HG2 PRO 12 - HA GLN 62 far 0 100 0 - 4.6-10.4 HG3 PRO 12 - HA GLN 62 far 0 100 0 - 5.7-11.9 HB2 MET 59 - HA GLN 62 far 0 99 0 - 6.4-7.7 HB ILE 56 - HA GLN 62 far 0 60 0 - 8.0-8.7 HB2 GLN 62 - HA MET 11 far 0 76 0 - 8.4-14.4 HB3 PRO 98 - HA GLN 62 far 0 71 0 - 10.0-11.5 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 7 assignments used, quality = 1.00: * HB3 GLN 62 + HA GLN 62 OK 100 100 100 100 2.2-2.4 3.0=100 HB3 LYS 61 - HA GLN 62 far 0 100 0 - 4.7-5.9 HB3 GLN 25 - HA GLN 62 far 0 65 0 - 6.1-7.5 HB3 LYS 61 - HA MET 11 far 0 74 0 - 7.2-10.3 HG3 PRO 98 - HA GLN 62 far 0 97 0 - 8.5-9.6 HB3 GLN 62 - HA MET 11 far 0 76 0 - 8.6-14.8 HG2 PRO 98 - HA GLN 62 far 0 76 0 - 9.1-10.3 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 2 assignments used, quality = 1.00: * HG2 GLN 62 + HA GLN 62 OK 100 100 100 100 3.1-4.2 3.9=100 HG3 GLN 62 + HA GLN 62 OK 100 100 100 100 3.3-3.7 3.9=100 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 2 assignments used, quality = 1.00: * HG3 GLN 62 + HA GLN 62 OK 100 100 100 100 3.3-3.7 3.9=100 HG2 GLN 62 + HA GLN 62 OK 100 100 100 100 3.1-4.2 3.9=100 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 2.7-3.3 4.0=100 H SER 100 - HB2 GLN 62 far 0 100 0 - 9.6-12.4 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 2.5-3.0 3.0=100 HA MET 11 - HB2 GLN 62 far 0 100 0 - 8.4-14.4 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 - 3.9-5.7 HG3 PRO 98 - HB2 GLN 62 far 0 97 0 - 5.8-7.6 HG2 PRO 98 - HB2 GLN 62 far 0 76 0 - 6.4-8.5 HB3 GLN 25 - HB2 GLN 62 far 0 65 0 - 7.0-9.4 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 2.2-3.0 2.9=100 HG3 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 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 2.4-3.0 2.9=100 HG2 GLN 62 + HB2 GLN 62 OK 100 100 100 100 2.2-3.0 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 1 assignment used, quality = 1.00: * H GLN 62 + HB3 GLN 62 OK 100 100 100 100 3.6-3.9 4.0=100 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 2.2-2.4 3.0=100 HA MET 11 - HB3 GLN 62 far 0 100 0 - 8.6-14.8 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 6 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 - 4.6-11.7 HG3 PRO 12 - HB3 GLN 62 far 0 100 0 - 5.5-13.3 HB2 MET 59 - HB3 GLN 62 far 0 99 0 - 6.3-7.9 HB3 PRO 98 - HB3 GLN 62 far 0 71 0 - 8.6-10.4 HB ILE 56 - HB3 GLN 62 far 0 60 0 - 9.1-10.3 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 2.5-3.0 2.9=100 HG3 GLN 62 + HB3 GLN 62 OK 100 100 100 100 2.5-3.0 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 2.5-3.0 2.9=100 HG2 GLN 62 + HB3 GLN 62 OK 100 100 100 100 2.5-3.0 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 2.4-4.7 4.9=100 H GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.7-4.1 4.9=100 H SER 100 - HG2 GLN 62 far 0 100 0 - 8.6-12.8 H LEU 132 - HB3 MET 113 far 0 57 0 - 9.2-9.9 H SER 100 - HG3 GLN 62 far 0 100 0 - 9.7-12.3 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 4 assignments used, quality = 1.00: * HA GLN 62 + HG2 GLN 62 OK 100 100 100 100 3.1-4.2 3.9=100 HA GLN 62 + HG3 GLN 62 OK 100 100 100 100 3.3-3.7 3.9=100 HG1 THR 110 - HB3 MET 113 far 0 43 0 - 5.5-7.6 HA GLN 111 - HB3 MET 113 far 0 43 0 - 5.9-7.0 Violated in 0 structures by 0.00 A. Peak 1774 from cnoeabs.peaks (1.93, 2.29, 33.54 ppm; 3.65 A): 2 out of 21 assignments used, quality = 1.00: * HB2 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 MET 59 - HG3 GLN 62 poor 13 98 30 43 3.8-5.8 4.8/9852=15, ~11399=9...(8) HB2 MET 59 - HG2 GLN 62 far 10 99 10 - 3.6-7.4 HB3 PRO 98 - HG2 GLN 62 far 0 71 0 - 6.5-10.0 HG13 ILE 83 - HB3 MET 113 far 0 50 0 - 6.6-7.2 HG2 PRO 12 - HG2 GLN 62 far 0 100 0 - 6.7-13.1 HB3 LEU 132 - HB3 MET 113 far 0 57 0 - 7.0-7.8 HG2 PRO 12 - HG3 GLN 62 far 0 100 0 - 7.2-13.5 HB3 GLN 111 - HB3 MET 113 far 0 29 0 - 7.4-8.5 HB ILE 136 - HB3 MET 113 far 0 48 0 - 7.7-8.1 HG3 PRO 12 - HG2 GLN 62 far 0 100 0 - 8.0-14.7 HB3 PRO 98 - HG3 GLN 62 far 0 70 0 - 8.0-9.7 HG3 PRO 12 - HG3 GLN 62 far 0 100 0 - 8.3-15.1 HB ILE 56 - HG3 GLN 62 far 0 59 0 - 8.4-9.7 HB ILE 56 - HG2 GLN 62 far 0 60 0 - 8.4-11.1 HB ILE 101 - HG2 GLN 62 far 0 71 0 - 8.4-11.0 HB ILE 101 - HG3 GLN 62 far 0 70 0 - 8.9-10.7 HB3 LEU 69 - HB3 MET 113 far 0 39 0 - 9.3-9.8 QE MET 68 - HG2 GLN 62 far 0 85 0 - 9.5-11.7 QE MET 68 - HG3 GLN 62 far 0 84 0 - 9.8-10.9 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 13 assignments used, quality = 1.00: * HB3 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 LYS 61 - HG2 GLN 62 far 0 100 0 - 4.6-8.3 HG3 PRO 98 - HG2 GLN 62 far 0 97 0 - 5.1-9.1 HG2 PRO 98 - HG2 GLN 62 far 0 76 0 - 5.6-9.7 HB3 LYS 61 - HG3 GLN 62 far 0 99 0 - 5.7-8.1 HB3 GLN 25 - HG2 GLN 62 far 0 65 0 - 6.0-9.6 HG3 PRO 98 - HG3 GLN 62 far 0 96 0 - 6.6-8.2 HG2 PRO 98 - HG3 GLN 62 far 0 75 0 - 6.9-8.6 HB3 GLN 25 - HG3 GLN 62 far 0 64 0 - 7.0-8.3 HB2 PRO 129 - HB3 MET 113 far 0 54 0 - 9.7-10.6 HB2 LEU 26 - HG2 GLN 62 far 0 100 0 - 9.9-13.0 HG2 PRO 118 - HB3 MET 113 far 0 43 0 - 9.9-10.1 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 2.5-4.1 3.5=100 HE21 GLN 62 + HG3 GLN 62 OK 100 100 100 100 3.5-4.0 3.5=100 HE21 GLN 111 - HB3 MET 113 far 0 29 0 - 7.4-9.3 HZ PHE 23 - HG2 GLN 62 far 0 76 0 - 8.4-12.3 HZ PHE 23 - HG3 GLN 62 far 0 75 0 - 8.8-11.0 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 2.2-3.7 3.5=100 HE22 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.2-4.1 3.5=100 HE22 GLN 25 - HG3 GLN 62 far 0 67 0 - 5.2-9.1 HE22 GLN 25 - HG2 GLN 62 far 0 68 0 - 5.3-10.3 HD1 TRP 88 - HB3 MET 113 far 0 53 0 - 9.9-10.6 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 2.7-4.1 4.9=100 H GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.4-4.7 4.9=100 H SER 100 - HG2 GLN 62 far 0 100 0 - 8.6-12.8 H SER 100 - HG3 GLN 62 far 0 100 0 - 9.7-12.3 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 2 assignments used, quality = 1.00: * HA GLN 62 + HG3 GLN 62 OK 100 100 100 100 3.3-3.7 3.9=100 HA GLN 62 + HG2 GLN 62 OK 100 100 100 100 3.1-4.2 3.9=100 Violated in 0 structures by 0.00 A. Peak 1782 from cnoeabs.peaks (1.93, 2.29, 33.54 ppm; 3.65 A): 2 out of 16 assignments used, quality = 1.00: * HB2 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 MET 59 - HG3 GLN 62 poor 13 99 30 43 3.8-5.8 4.8/9852=15, ~11399=9...(8) HB2 MET 59 - HG2 GLN 62 far 10 98 10 - 3.6-7.4 HB3 PRO 98 - HG2 GLN 62 far 0 70 0 - 6.5-10.0 HG2 PRO 12 - HG2 GLN 62 far 0 100 0 - 6.7-13.1 HG2 PRO 12 - HG3 GLN 62 far 0 100 0 - 7.2-13.5 HG3 PRO 12 - HG2 GLN 62 far 0 100 0 - 8.0-14.7 HB3 PRO 98 - HG3 GLN 62 far 0 71 0 - 8.0-9.7 HG3 PRO 12 - HG3 GLN 62 far 0 100 0 - 8.3-15.1 HB ILE 56 - HG3 GLN 62 far 0 60 0 - 8.4-9.7 HB ILE 56 - HG2 GLN 62 far 0 59 0 - 8.4-11.1 HB ILE 101 - HG2 GLN 62 far 0 70 0 - 8.4-11.0 HB ILE 101 - HG3 GLN 62 far 0 71 0 - 8.9-10.7 QE MET 68 - HG2 GLN 62 far 0 84 0 - 9.5-11.7 QE MET 68 - HG3 GLN 62 far 0 85 0 - 9.8-10.9 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 2.5-3.0 2.9=100 HB3 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 LYS 61 - HG2 GLN 62 far 0 99 0 - 4.6-8.3 HG3 PRO 98 - HG2 GLN 62 far 0 96 0 - 5.1-9.1 HG2 PRO 98 - HG2 GLN 62 far 0 75 0 - 5.6-9.7 HB3 LYS 61 - HG3 GLN 62 far 0 100 0 - 5.7-8.1 HB3 GLN 25 - HG2 GLN 62 far 0 64 0 - 6.0-9.6 HG3 PRO 98 - HG3 GLN 62 far 0 97 0 - 6.6-8.2 HG2 PRO 98 - HG3 GLN 62 far 0 76 0 - 6.9-8.6 HB3 GLN 25 - HG3 GLN 62 far 0 65 0 - 7.0-8.3 HB2 LEU 26 - HG2 GLN 62 far 0 99 0 - 9.9-13.0 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 3.5-4.0 3.5=100 HE21 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.5-4.1 3.5=100 HZ PHE 23 - HG2 GLN 62 far 0 75 0 - 8.4-12.3 HZ PHE 23 - HG3 GLN 62 far 0 76 0 - 8.8-11.0 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 2.2-4.1 3.5=100 HE22 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.2-3.7 3.5=100 HE22 GLN 25 - HG3 GLN 62 far 0 68 0 - 5.2-9.1 HE22 GLN 25 - HG2 GLN 62 far 0 67 0 - 5.3-10.3 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 8 assignments used, quality = 1.00: * HB VAL 63 + HA VAL 63 OK 100 100 100 100 2.2-2.3 3.0=100 QE MET 59 - HB2 SER 103 far 0 66 0 - 5.2-7.0 QE MET 59 - HA VAL 63 far 0 100 0 - 6.7-7.9 QE MET 59 - HB3 SER 100 far 0 79 0 - 8.5-9.6 QE MET 11 - HA VAL 63 far 0 96 0 - 8.7-11.8 HB2 GLN 111 - HA VAL 63 far 0 99 0 - 9.0-10.0 HB2 GLN 111 - HB2 SER 103 far 0 64 0 - 9.3-10.9 QE MET 113 - HB2 SER 103 far 0 66 0 - 9.8-10.7 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 2.5-2.8 3.2=100 QG2 ILE 101 - HB2 SER 103 far 0 41 0 - 4.6-5.7 HB2 LEU 64 - HA VAL 63 far 0 96 0 - 4.6-5.4 QD1 ILE 101 - HB3 SER 100 far 0 56 0 - 4.7-6.7 QD1 LEU 97 - HA VAL 63 far 0 68 0 - 5.8-7.2 QD2 LEU 29 - HA VAL 63 far 0 99 0 - 6.1-6.6 QG2 ILE 101 - HB3 SER 100 far 0 50 0 - 6.7-7.1 QD1 ILE 101 - HB2 SER 103 far 0 46 0 - 7.3-8.4 QD1 ILE 101 - HA VAL 63 far 0 81 0 - 7.4-8.6 QD1 LEU 97 - HB3 SER 100 far 0 46 0 - 7.7-10.4 QG1 VAL 53 - HA VAL 63 far 0 100 0 - 8.2-9.1 QD1 LEU 97 - HB2 SER 103 far 0 38 0 - 8.5-10.0 QG2 ILE 101 - HA VAL 63 far 0 73 0 - 8.6-9.4 QG2 ILE 136 - HB2 SER 103 far 0 41 0 - 8.6-10.2 HB2 LEU 108 - HB2 SER 103 far 0 45 0 - 9.2-10.3 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 2.5-2.8 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 - 4.6-5.4 QD2 LEU 29 - HA VAL 63 far 0 96 0 - 6.1-6.6 QG1 VAL 53 - HA VAL 63 far 0 81 0 - 8.2-9.1 HB2 LEU 108 - HB2 SER 103 far 0 66 0 - 9.2-10.3 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 5 assignments used, quality = 1.00: * H LEU 64 + HA VAL 63 OK 100 100 100 100 2.1-2.2 3.6=100 H THR 99 - HB3 SER 100 far 0 52 0 - 4.9-6.0 H GLN 25 - HA VAL 63 far 0 90 0 - 7.8-8.7 H GLY 143 - HB2 SER 103 far 0 46 0 - 9.6-17.0 H THR 18 - HA VAL 63 far 0 96 0 - 9.9-14.0 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 2.2-2.3 3.0=100 HA GLN 25 - HB VAL 63 far 0 89 0 - 7.1-7.4 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 7 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 - 5.6-6.3 HB2 LEU 64 - HB VAL 63 far 0 96 0 - 6.3-7.3 QD1 LEU 97 - HB VAL 63 far 0 68 0 - 7.4-8.8 QG1 VAL 53 - HB VAL 63 far 0 100 0 - 7.6-8.5 QD1 ILE 101 - HB VAL 63 far 0 81 0 - 9.2-10.4 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 - 5.6-6.3 HB2 LEU 64 - HB VAL 63 far 0 99 0 - 6.3-7.3 QG1 VAL 53 - HB VAL 63 far 0 81 0 - 7.6-8.5 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 3.6-4.0 1807/2.1=77, 4.4=74...(13) H GLN 25 - HB VAL 63 far 0 90 0 - 6.0-6.7 H THR 18 - HB VAL 63 far 0 96 0 - 8.2-13.3 Violated in 0 structures by 0.00 A. Peak 1798 from cnoeabs.peaks (4.03, 0.91, 21.64 ppm; 3.25 A increased from 3.06 A): 1 out of 5 assignments used, quality = 1.00: * HA VAL 63 + QG1 VAL 63 OK 100 100 100 100 3.1-3.2 3.2=100 HA GLN 25 - QG1 VAL 63 far 0 89 0 - 4.2-4.4 HA LYS 114 - QG1 VAL 53 far 0 35 0 - 8.0-8.9 HA VAL 63 - QG1 VAL 53 far 0 65 0 - 8.2-9.1 HA MET 113 - QG1 VAL 53 far 0 35 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 1799 from cnoeabs.peaks (1.99, 0.91, 21.64 ppm; 2.78 A): 1 out of 7 assignments used, quality = 1.00: * HB VAL 63 + QG1 VAL 63 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 PRO 52 - QG1 VAL 53 far 0 59 0 - 6.3-7.6 QE MET 11 - QG1 VAL 63 far 0 96 0 - 6.8-9.9 QE MET 59 - QG1 VAL 63 far 0 100 0 - 7.6-8.6 HB VAL 63 - QG1 VAL 53 far 0 65 0 - 7.6-8.5 HB2 GLN 111 - QG1 VAL 53 far 0 63 0 - 8.3-9.4 QE MET 59 - QG1 VAL 53 far 0 65 0 - 9.8-11.1 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; 4.33 A increased from 3.65 A): 2 out of 7 assignments used, quality = 1.00: * H LEU 64 + QG1 VAL 63 OK 100 100 100 100 4.1-4.3 4.4=97, 1807/2.1=85...(14) H GLN 25 + QG1 VAL 63 OK 86 90 100 96 3.4-4.4 4.0/9873=60, 4.7/9832=44...(10) H LEU 64 - QG1 VAL 53 far 0 65 0 - 7.6-8.5 H THR 18 - QG1 VAL 63 far 0 96 0 - 7.8-12.6 H LEU 39 - QG1 VAL 53 far 0 49 0 - 7.9-8.9 H GLN 25 - QG1 VAL 53 far 0 53 0 - 9.1-10.6 H THR 18 - QG1 VAL 53 far 0 58 0 - 10.0-16.0 Violated in 0 structures by 0.00 A. Peak 1803 from cnoeabs.peaks (4.03, 0.93, 20.65 ppm; 3.06 A): 1 out of 3 assignments used, quality = 0.97: * HA VAL 63 + QG2 VAL 63 OK 97 100 100 97 2.5-2.8 3.2=87, 8284/8351=41...(6) HA GLN 25 - QG2 VAL 63 far 0 89 0 - 5.1-5.6 HA LEU 69 - QG2 VAL 63 far 0 63 0 - 8.9-9.3 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 - 6.6-7.8 HB2 GLN 111 - QG2 VAL 63 far 0 99 0 - 7.9-8.6 QE MET 11 - QG2 VAL 63 far 0 96 0 - 8.8-11.5 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): 1 out of 4 assignments used, quality = 1.00: * H LEU 64 + QG2 VAL 63 OK 100 100 100 100 2.1-2.6 4.3=67, 1797/2.1=62...(15) H GLN 25 - QG2 VAL 63 far 0 90 0 - 4.8-5.3 H THR 18 - QG2 VAL 63 far 0 96 0 - 8.1-13.0 H LEU 39 - QG2 VAL 63 far 0 85 0 - 9.7-10.4 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 - 9.2-12.1 H GLN 25 - HA LEU 64 far 0 90 0 - 9.6-10.7 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): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 64 + HA LEU 64 OK 100 100 100 100 2.2-2.4 3.0=100 QG2 VAL 63 + HA LEU 64 OK 96 99 100 97 3.6-3.9 1807/3.0=58, 8352/3.0=54...(9) QG1 VAL 63 - HA LEU 64 far 0 96 0 - 4.7-5.1 QD2 LEU 29 - HA LEU 64 far 0 100 0 - 5.0-5.6 QG2 ILE 91 - HA LEU 64 far 0 99 0 - 7.3-7.7 HB2 LEU 108 - HA LEU 64 far 0 97 0 - 8.2-8.9 QG1 VAL 53 - HA LEU 64 far 0 95 0 - 9.1-9.9 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 2.8-3.0 3.0=100 HB2 LEU 97 - HA LEU 64 far 0 97 0 - 5.7-6.8 HG LEU 108 - HA LEU 64 far 0 98 0 - 7.3-8.3 HB3 LEU 26 - HA LEU 64 far 0 85 0 - 8.8-9.7 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 3 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 0 63 0 - 4.7-5.2 QG2 THR 92 - HA LEU 64 far 0 90 0 - 6.0-6.5 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 3.8-4.1 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): 3 out of 6 assignments used, quality = 1.00: * QD1 LEU 64 + HA LEU 64 OK 98 100 100 98 1.9-2.9 1849=71, 1850/3.0=59...(11) QD2 LEU 97 + HA LEU 64 OK 60 95 100 63 2.6-3.3 1849=32, 2.1/1810=13...(11) QD1 LEU 97 + HA LEU 64 OK 29 81 75 48 2.6-4.0 2.1/1849=22, 1822/3.0=9...(10) QG2 ILE 56 - HA LEU 64 far 0 99 0 - 4.6-4.9 QD1 ILE 101 - HA LEU 64 far 0 68 0 - 5.9-6.6 QG2 ILE 101 - HA LEU 64 far 0 76 0 - 7.5-8.5 Violated in 0 structures by 0.00 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 2.1-2.2 6622=100, 1855/3.9=30...(9) H TYR 112 - HA LEU 64 far 0 100 0 - 8.9-10.2 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 2.7-3.4 3.8=100 H THR 99 - HB2 LEU 64 far 0 76 0 - 8.9-12.4 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 1 assignment used, quality = 1.00: * HA LEU 64 + HB2 LEU 64 OK 100 100 100 100 2.2-2.4 3.0=100 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 HB2 LEU 97 - HB2 LEU 64 far 0 97 0 - 5.6-7.7 HG LEU 108 - HB2 LEU 64 far 0 98 0 - 5.9-6.6 HB3 LEU 26 - HB2 LEU 64 far 0 85 0 - 9.9-10.9 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 3 assignments used, quality = 1.00: * HG LEU 64 + HB2 LEU 64 OK 100 100 100 100 3.0-3.0 3.0=100 QD1 LEU 69 + HB2 LEU 64 OK 63 63 100 100 3.9-4.9 ~11015=56, ~10624=55...(18) QG2 THR 92 - HB2 LEU 64 far 0 90 0 - 5.4-6.6 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 2.2-2.6 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): 3 out of 6 assignments used, quality = 1.00: * QD1 LEU 64 + HB2 LEU 64 OK 100 100 100 100 2.2-2.4 3.2=100 QD2 LEU 97 + HB2 LEU 64 OK 67 95 95 74 3.1-4.6 1849/3.0=25, 6627/4.4=13...(18) QD1 LEU 97 + HB2 LEU 64 OK 61 81 95 79 2.2-4.5 9129/10634=32, ~1849=13...(16) QG2 ILE 56 - HB2 LEU 64 far 5 99 5 - 4.0-5.0 QD1 ILE 101 - HB2 LEU 64 far 0 68 0 - 5.6-6.5 QG2 ILE 101 - HB2 LEU 64 far 0 76 0 - 6.5-7.6 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 5 assignments used, quality = 1.00: * H LEU 64 + HB3 LEU 64 OK 100 100 100 100 2.1-2.4 3.8=100 H GLN 25 - HB3 LEU 26 far 0 42 0 - 6.3-6.4 H LEU 39 - HB3 LEU 26 far 0 39 0 - 6.3-6.6 H LEU 64 - HB3 LEU 26 far 0 53 0 - 8.3-9.1 H ASP 32 - HB3 LEU 26 far 0 25 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 1825 from cnoeabs.peaks (4.17, 1.62, 42.22 ppm; 5.10 A): 1 out of 9 assignments used, quality = 1.00: * HA LEU 64 + HB3 LEU 64 OK 100 100 100 100 2.8-3.0 3.0=100 HA TRP 88 - HB2 LEU 87 far 10 100 10 - 4.3-5.9 HA LYS 76 - HB2 LEU 87 far 0 83 0 - 5.6-7.2 HA PHE 67 - HB3 LEU 26 far 0 33 0 - 6.7-7.8 HA LEU 64 - HB3 LEU 26 far 0 53 0 - 8.8-9.7 HA PHE 43 - HB3 LEU 26 far 0 28 0 - 9.4-10.1 HA PHE 38 - HB3 LEU 26 far 0 52 0 - 9.7-10.1 HA PHE 67 - HB3 LEU 64 far 0 76 0 - 9.8-10.8 HG1 THR 74 - HB2 LEU 87 far 0 100 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 1826 from cnoeabs.peaks (0.92, 1.62, 42.22 ppm; 3.49 A): 2 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 35 99 40 89 3.4-4.1 8352=45, 1807/3.8=39...(10) QD2 LEU 29 - HB3 LEU 26 far 0 52 0 - 4.1-4.8 QG2 VAL 63 - HB3 LEU 26 far 0 50 0 - 4.6-5.3 QG2 ILE 91 - HB2 LEU 87 far 0 98 0 - 5.4-8.4 QG1 VAL 63 - HB3 LEU 64 far 0 96 0 - 5.8-6.0 QG1 VAL 53 - HB3 LEU 26 far 0 46 0 - 6.0-7.1 QG1 VAL 63 - HB3 LEU 26 far 0 47 0 - 6.0-6.5 QD2 LEU 29 - HB3 LEU 64 far 0 100 0 - 6.4-6.9 QG1 VAL 53 - HB3 LEU 64 far 0 95 0 - 6.9-8.7 HB2 LEU 108 - HB3 LEU 64 far 0 97 0 - 7.7-8.2 QG2 ILE 91 - HB3 LEU 64 far 0 99 0 - 7.7-8.3 HB2 LEU 108 - HB2 LEU 87 far 0 96 0 - 8.6-11.6 QG2 VAL 80 - HB2 LEU 87 far 0 69 0 - 9.4-11.4 HB2 LEU 64 - HB3 LEU 26 far 0 53 0 - 9.9-10.9 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): 1 out of 12 assignments used, quality = 1.00: * HG LEU 64 + HB3 LEU 64 OK 100 100 100 100 2.4-2.6 3.0=100 HG2 LYS 76 - HB2 LEU 87 far 3 67 5 - 4.2-7.1 QD1 LEU 69 - HB3 LEU 64 far 0 63 0 - 5.1-5.6 HB2 LEU 72 - HB2 LEU 87 far 0 61 0 - 6.2-9.3 QG2 THR 92 - HB3 LEU 64 far 0 90 0 - 6.6-7.9 QB ALA 105 - HB2 LEU 87 far 0 81 0 - 6.8-7.5 QD1 LEU 69 - HB2 LEU 87 far 0 61 0 - 7.7-10.6 QG2 THR 92 - HB2 LEU 87 far 0 89 0 - 7.8-9.4 HG LEU 64 - HB3 LEU 26 far 0 53 0 - 7.8-8.9 QG2 THR 18 - HB3 LEU 26 far 0 53 0 - 8.8-18.8 QD1 LEU 69 - HB3 LEU 26 far 0 26 0 - 9.3-10.5 QG2 THR 18 - HB3 LEU 64 far 0 100 0 - 9.9-17.5 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 2.1-2.4 3.1=100 QD2 LEU 64 - HB3 LEU 26 far 0 53 0 - 8.3-9.3 QD1 LEU 126 - HB2 LEU 87 far 0 99 0 - 9.0-11.5 QD2 LEU 79 - HB2 LEU 87 far 0 94 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 1830 from cnoeabs.peaks (0.86, 1.62, 42.22 ppm; 3.87 A): 2 out of 11 assignments used, quality = 1.00: * QD1 LEU 64 + HB3 LEU 64 OK 100 100 100 100 3.2-3.2 3.2=100 QG2 ILE 56 + HB3 LEU 64 OK 98 99 100 99 2.8-3.8 11010=99, 6618/3.8=10...(7) QD1 LEU 97 - HB3 LEU 64 far 8 81 10 - 3.5-5.9 QD2 LEU 97 - HB3 LEU 64 far 0 95 0 - 4.2-5.7 QG2 ILE 56 - HB3 LEU 26 far 0 51 0 - 5.1-5.8 QD1 ILE 101 - HB3 LEU 64 far 0 68 0 - 6.5-8.0 QD1 LEU 64 - HB3 LEU 26 far 0 53 0 - 7.3-8.6 QG2 ILE 83 - HB2 LEU 87 far 0 99 0 - 7.3-8.8 QG2 ILE 101 - HB3 LEU 64 far 0 76 0 - 7.5-9.0 HB3 LEU 42 - HB3 LEU 26 far 0 49 0 - 7.8-8.5 QD2 LEU 97 - HB3 LEU 26 far 0 46 0 - 9.8-10.5 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 - 6.5-7.0 HA CYS 121 - HD2 LYS 123 far 0 46 0 - 7.8-8.7 HA PHE 67 - HG LEU 64 far 0 76 0 - 7.9-8.4 HA3 GLY 125 - HD2 LYS 123 far 0 44 0 - 8.2-9.4 HA PHE 38 - HD2 LYS 123 far 0 56 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 1834 from cnoeabs.peaks (0.92, 1.14, 27.00 ppm; 3.85 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 64 + HG LEU 64 OK 100 100 100 100 3.0-3.0 3.0=100 QG2 VAL 63 - HG LEU 64 far 15 99 15 - 3.8-4.7 QD2 LEU 29 - HG LEU 64 far 0 100 0 - 5.7-6.2 QG1 VAL 63 - HG LEU 64 far 0 96 0 - 6.1-6.9 QG2 ILE 91 - HG LEU 64 far 0 99 0 - 6.3-7.2 QG1 VAL 53 - HG LEU 64 far 0 95 0 - 6.8-7.8 HB2 LEU 108 - HG LEU 64 far 0 97 0 - 6.9-7.8 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 2.4-2.6 3.0=100 HG LEU 108 - HG LEU 64 far 0 98 0 - 7.2-8.1 HB3 LEU 26 - HG LEU 64 far 0 85 0 - 7.8-8.9 HB2 LEU 97 - HG LEU 64 far 0 97 0 - 8.4-9.3 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 - 8.8-9.2 QD2 LEU 79 - HG LEU 64 far 0 96 0 - 9.6-10.6 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 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 far 10 99 10 - 3.2-4.4 QD1 LEU 97 - HG LEU 64 far 0 81 0 - 4.6-5.6 QD2 LEU 97 - HG LEU 64 far 0 95 0 - 5.5-5.9 QD1 ILE 101 - HG LEU 64 far 0 68 0 - 7.9-8.5 QG2 ILE 101 - HG LEU 64 far 0 76 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 1841 from cnoeabs.peaks (4.17, 0.63, 25.34 ppm; 4.20 A increased from 3.95 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 64 + QD2 LEU 64 OK 100 100 100 100 3.8-4.1 4.0=100 HA PHE 67 - QD2 LEU 64 far 0 76 0 - 7.9-8.1 HA TRP 88 - QD2 LEU 64 far 0 100 0 - 8.2-9.2 Violated in 0 structures by 0.00 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 2.2-2.6 3.1=100 HB2 LEU 108 - QD2 LEU 64 far 0 97 0 - 4.2-4.9 QG2 VAL 63 - QD2 LEU 64 far 0 99 0 - 4.6-5.0 QG2 ILE 91 - QD2 LEU 64 far 0 99 0 - 5.2-5.5 QG1 VAL 53 - QD2 LEU 64 far 0 95 0 - 6.0-7.1 QG1 VAL 63 - QD2 LEU 64 far 0 96 0 - 6.4-6.9 QD2 LEU 29 - QD2 LEU 64 far 0 100 0 - 6.4-6.9 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 2.1-2.4 3.1=91, 1851/2.1=41...(19) HG LEU 108 - QD2 LEU 64 far 0 98 0 - 4.5-5.1 HB2 LEU 97 - QD2 LEU 64 far 0 97 0 - 6.6-7.6 HB3 LEU 26 - QD2 LEU 64 far 0 85 0 - 8.3-9.3 HB2 LEU 79 - QD2 LEU 64 far 0 81 0 - 8.8-9.5 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 5 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 39 63 65 95 2.8-3.3 2.1/11015=59, 11376=31...(17) QG2 THR 92 - QD2 LEU 64 far 0 90 0 - 5.1-5.5 QB ALA 105 - QD2 LEU 64 far 0 83 0 - 8.0-8.4 HB2 LEU 72 - QD2 LEU 64 far 0 63 0 - 9.0-9.4 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 8 assignments used, quality = 1.00: * QD1 LEU 64 + QD2 LEU 64 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 ILE 56 - QD2 LEU 64 far 0 99 0 - 3.4-4.4 QD1 LEU 97 - QD2 LEU 64 far 0 81 0 - 3.7-4.4 QD2 LEU 97 - QD2 LEU 64 far 0 95 0 - 4.8-5.4 QD1 ILE 101 - QD2 LEU 64 far 0 68 0 - 6.0-6.5 QG2 ILE 101 - QD2 LEU 64 far 0 76 0 - 6.3-7.0 QG2 ILE 83 - QD2 LEU 64 far 0 100 0 - 9.7-10.4 HB3 LEU 42 - QD2 LEU 64 far 0 98 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 1847 from cnoeabs.peaks (9.19, 0.63, 25.34 ppm; 4.53 A increased from 4.03 A): 2 out of 2 assignments used, quality = 1.00: * H ASP 65 + QD2 LEU 64 OK 100 100 100 100 4.5-4.8 6626=84, 1855/2.1=76...(13) H TYR 112 + QD2 LEU 64 OK 100 100 100 100 3.7-4.6 9297/10624=73, 9299=64...(12) Violated in 0 structures by 0.00 A. Peak 1848 from cnoeabs.peaks (8.29, 0.86, 22.38 ppm; 4.43 A): 1 out of 7 assignments used, quality = 1.00: * H LEU 64 + QD1 LEU 64 OK 100 100 100 100 4.1-4.3 4.5=93, 3.8/1850=81...(10) H THR 99 - QD2 LEU 97 far 8 55 15 - 4.7-7.0 H LEU 64 - QD2 LEU 97 far 8 82 10 - 4.6-5.3 H VAL 71 - QD1 LEU 64 far 0 99 0 - 6.8-7.5 H THR 99 - QD1 LEU 64 far 0 76 0 - 7.9-10.7 H GLN 25 - QD2 LEU 97 far 0 68 0 - 9.4-10.7 H GLN 25 - QD1 LEU 64 far 0 90 0 - 9.9-10.8 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 6 assignments used, quality = 0.97: * HA LEU 64 + QD1 LEU 64 OK 95 100 100 95 1.9-2.9 3.0/1850=53, 1814=44...(11) HA LEU 64 + QD2 LEU 97 OK 44 82 95 57 2.6-3.3 1814=27, 6622/6627=11...(11) HA PHE 67 - QD1 LEU 64 far 0 76 0 - 6.2-7.3 HA TRP 88 - QD1 LEU 64 far 0 100 0 - 7.4-8.6 HA TRP 88 - QD2 LEU 97 far 0 82 0 - 9.1-9.9 HG1 THR 74 - QD1 LEU 64 far 0 100 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 1850 from cnoeabs.peaks (0.92, 0.86, 22.38 ppm; 2.54 A): 1 out of 13 assignments used, quality = 0.91: * HB2 LEU 64 + QD1 LEU 64 OK 91 100 100 91 2.2-2.4 1822=58, 1.8/1851=31...(11) HB2 LEU 64 - QD2 LEU 97 far 0 82 0 - 3.1-4.6 QG2 ILE 91 - QD1 LEU 64 far 0 99 0 - 4.1-4.4 HB2 LEU 108 - QD1 LEU 64 far 0 97 0 - 4.3-4.9 QG2 VAL 63 - QD1 LEU 64 far 0 99 0 - 4.5-4.8 QD2 LEU 29 - QD1 LEU 64 far 0 100 0 - 4.8-5.4 QG2 VAL 63 - QD2 LEU 97 far 0 79 0 - 5.0-5.6 QG1 VAL 63 - QD2 LEU 97 far 0 74 0 - 5.1-5.8 QD2 LEU 29 - QD2 LEU 97 far 0 81 0 - 5.2-5.7 QG1 VAL 63 - QD1 LEU 64 far 0 96 0 - 5.9-6.2 QG2 ILE 91 - QD2 LEU 97 far 0 79 0 - 6.1-6.4 QG1 VAL 53 - QD1 LEU 64 far 0 95 0 - 7.1-8.2 HB2 LEU 108 - QD2 LEU 97 far 0 77 0 - 7.2-7.9 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 3.2-3.2 3.2=100 HB2 LEU 97 + QD2 LEU 97 OK 76 76 100 100 2.4-2.5 3.1=100 HB3 LEU 64 - QD2 LEU 97 far 0 82 0 - 4.2-5.7 HG LEU 108 - QD1 LEU 64 far 0 98 0 - 4.3-5.6 HB2 LEU 97 - QD1 LEU 64 far 0 97 0 - 5.2-6.6 HG LEU 108 - QD2 LEU 97 far 0 78 0 - 6.0-7.0 HD2 LYS 61 - QD2 LEU 97 far 0 55 0 - 7.2-9.6 HB3 LEU 26 - QD1 LEU 64 far 0 85 0 - 7.3-8.6 HD3 LYS 61 - QD2 LEU 97 far 0 55 0 - 7.3-10.0 HB2 LEU 79 - QD1 LEU 64 far 0 81 0 - 9.3-9.7 HB3 LEU 26 - QD2 LEU 97 far 0 63 0 - 9.8-10.5 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 10 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 85 1.8-2.0 ~11015=23, ~10624=23...(16) QG2 THR 92 - QD2 LEU 97 far 0 68 0 - 4.0-4.3 QG2 THR 92 - QD1 LEU 64 far 0 90 0 - 4.2-4.9 QD1 LEU 69 - QD2 LEU 97 far 0 45 0 - 4.5-5.0 HG LEU 64 - QD2 LEU 97 far 0 82 0 - 5.5-5.9 HB2 LEU 72 - QD1 LEU 64 far 0 63 0 - 7.5-7.7 QB ALA 105 - QD1 LEU 64 far 0 83 0 - 7.9-8.7 QB ALA 105 - QD2 LEU 97 far 0 61 0 - 8.6-9.0 HB2 LEU 72 - QD2 LEU 97 far 0 45 0 - 9.0-9.5 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 - 4.8-5.4 QD2 LEU 79 - QD1 LEU 64 far 0 96 0 - 8.1-8.3 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): 2 out of 4 assignments used, quality = 0.98: * H ASP 65 + QD1 LEU 64 OK 98 100 100 98 2.0-2.3 6627=74, 6622/3.9=35...(13) H ASP 65 + QD2 LEU 97 OK 27 82 60 56 3.3-3.6 6627=25, 6622/1849=16...(7) H TYR 112 - QD1 LEU 64 far 0 100 0 - 5.4-6.2 H TYR 112 - QD2 LEU 97 far 0 82 0 - 9.3-10.5 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 1 assignment used, quality = 1.00: * H ASP 65 + HA ASP 65 OK 100 100 100 100 2.8-2.9 3.0=100 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 2.5-3.0 3.0=100 HG3 GLU 28 - HA ASP 65 far 0 87 0 - 9.6-11.3 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 0 100 0 - 5.6-6.0 HD3 ARG 35 - HA ASP 65 far 0 68 0 - 6.9-11.2 HB3 ASP 30 - HA ASP 65 far 0 68 0 - 8.0-9.8 HB2 TYR 27 - HA ASP 65 far 0 87 0 - 9.4-9.9 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 - 8.4-9.2 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 2.4-2.8 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 2.5-3.0 3.0=100 HA ASN 96 - HB2 ASP 65 far 0 78 0 - 7.6-8.3 HA TYR 70 - HB2 ASP 65 far 0 60 0 - 9.0-10.7 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 4 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 0 100 0 - 6.2-7.1 HB3 ASP 30 - HB2 ASP 65 far 0 68 0 - 6.8-8.6 HD3 ARG 35 - HB2 ASP 65 far 0 68 0 - 7.1-12.2 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 1 assignment used, quality = 1.00: * H ASP 65 + HB3 ASP 65 OK 100 100 100 100 2.6-3.6 4.0=100 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 4 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 - 7.9-9.3 HA TYR 70 - HB3 ASP 65 far 0 60 0 - 9.0-9.9 HA ASP 65 - HB2 TYR 27 far 0 65 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 1868 from cnoeabs.peaks (2.47, 3.04, 38.94 ppm; 3.74 A): 2 out of 3 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 32 50 70 91 3.5-4.4 8049/1.8=44, ~8050=34...(9) HG3 GLU 28 - HB3 ASP 65 far 0 87 0 - 9.4-13.0 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 1 assignment used, quality = 1.00: * H LEU 66 + HA LEU 66 OK 100 100 100 100 2.8-2.8 2.8=100 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 1 assignment used, quality = 1.00: * HB2 LEU 66 + HA LEU 66 OK 100 100 100 100 3.0-3.0 3.0=100 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 2.5-2.6 3.0=100 HB3 LYS 114 - HA LEU 66 far 0 96 0 - 9.9-11.2 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 3.0-3.8 3.7=100 HB3 LEU 95 - HA LEU 66 far 0 81 0 - 7.6-8.0 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 1.9-2.1 1907=100, 6641/2.8=56...(19) QD1 ILE 56 - HA LEU 66 far 0 81 0 - 5.8-7.2 QG1 VAL 71 - HA LEU 66 far 0 99 0 - 8.6-8.8 QD1 ILE 58 - HA LEU 66 far 0 87 0 - 8.8-9.4 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 2.4-3.8 4.0=100 QD2 LEU 39 + HA LEU 66 OK 30 100 30 100 4.5-4.8 11496/3.0=70, 8117=69...(16) HB3 LEU 116 - HA LEU 66 far 0 97 0 - 5.9-6.5 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 1 assignment used, quality = 1.00: * H LEU 69 + HA LEU 66 OK 100 100 100 100 3.3-3.4 6660/3.6=62...(12) 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 3 assignments used, quality = 1.00: * HB2 LEU 69 + HA LEU 66 OK 100 100 100 100 2.2-2.5 1.8/1881=85, 3.2/8462=69...(14) HG LEU 116 + HA LEU 66 OK 85 85 100 100 4.1-4.6 2.1/9372=82, 2.1/9375=73...(14) HB3 LEU 39 - HA LEU 66 far 0 99 0 - 7.9-8.6 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 2.9-3.2 3.2/8462=62, 3.2/8465=52...(15) HB3 GLN 111 - HA LEU 66 far 0 99 0 - 6.0-6.9 QE MET 68 - HA LEU 66 far 0 100 0 - 7.3-7.4 HB2 MET 59 - HA LEU 66 far 0 93 0 - 8.4-11.4 Violated in 0 structures by 0.00 A. Peak 1883 from cnoeabs.peaks (3.82, 1.57, 43.18 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 66 + HB2 LEU 66 OK 100 100 100 100 3.0-3.0 3.0=100 HA MET 68 - HB2 LEU 66 far 0 87 0 - 7.6-7.8 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 1 assignment used, quality = 1.00: * HB3 LEU 66 + HB2 LEU 66 OK 100 100 100 100 1.8-1.8 1.8=100 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 2.4-2.4 2.9=100 HB3 LEU 95 - HB2 LEU 66 far 0 81 0 - 9.5-9.8 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 4 assignments used, quality = 1.00: * QD1 LEU 66 + HB2 LEU 66 OK 100 100 100 100 3.2-3.2 3.1=100 QD1 ILE 56 + HB2 LEU 66 OK 47 81 60 98 4.1-5.7 10911/11465=82, ~9901=45...(8) QD1 ILE 58 - HB2 LEU 66 far 0 87 0 - 8.5-9.2 QG1 VAL 71 - HB2 LEU 66 far 0 99 0 - 9.5-9.7 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 2.2-2.6 11496=97, 11497/1.8=64...(22) HB3 LEU 116 - HB2 LEU 66 far 0 97 0 - 6.8-7.6 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 2.5-2.6 3.0=100 HA MET 68 - HB3 LEU 66 far 0 87 0 - 7.6-7.7 HD2 PRO 118 - HB3 LEU 66 far 0 100 0 - 9.0-9.8 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 1 assignment used, quality = 1.00: * HG LEU 66 + HB3 LEU 66 OK 100 100 100 100 2.5-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1895 from cnoeabs.peaks (0.57, 1.45, 43.18 ppm; 4.91 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 66 + HB3 LEU 66 OK 100 100 100 100 2.3-2.4 3.1=100 QD1 ILE 56 - HB3 LEU 66 far 4 81 5 - 5.1-6.8 QG1 VAL 71 - HB3 LEU 66 far 0 99 0 - 9.1-9.3 QD1 ILE 58 - HB3 LEU 66 far 0 87 0 - 9.5-10.1 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 3.0-3.4 11496/1.8=79, 11497=67...(24) HB3 LEU 116 - HB3 LEU 66 far 0 97 0 - 5.0-5.9 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 2.3-3.7 6640=100, 6641/2.1=86...(13) Violated in 0 structures by 0.00 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 3.0-3.8 3.7=100 HA MET 68 - HG LEU 66 far 0 87 0 - 9.1-9.7 HD2 PRO 118 - HG LEU 66 far 0 100 0 - 9.3-11.2 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 3 assignments used, quality = 1.00: * HB2 LEU 66 + HG LEU 66 OK 100 100 100 100 2.4-2.4 2.9=100 HG3 ARG 55 - HG LEU 66 far 0 71 0 - 8.7-12.1 HG2 ARG 55 - HG LEU 66 far 0 65 0 - 8.8-12.1 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 2.5-3.0 2.9=100 HB3 LYS 114 - HG LEU 66 far 0 96 0 - 8.1-10.3 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 4 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 46 81 60 95 3.3-4.9 10911/11466=61, ~9901=39...(10) QD1 ILE 58 - HG LEU 66 far 0 87 0 - 7.0-8.5 QG2 ILE 58 - HG LEU 66 far 0 100 0 - 8.9-10.6 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 45 100 45 100 3.7-4.5 11496/2.9=58...(24) HB3 LEU 116 - HG LEU 66 far 0 97 0 - 6.6-8.1 Violated in 0 structures by 0.00 A. Peak 1906 from cnoeabs.peaks (7.64, 0.57, 21.20 ppm; 3.80 A increased from 3.58 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 66 + QD1 LEU 66 OK 100 100 100 100 3.1-3.8 6641=100, 6640/2.1=75...(8) H LEU 97 - QD1 LEU 66 far 0 95 0 - 9.7-10.8 Violated in 1 structures by 0.00 A. Peak 1907 from cnoeabs.peaks (3.82, 0.57, 21.20 ppm; 3.17 A): 1 out of 4 assignments used, quality = 0.99: * HA LEU 66 + QD1 LEU 66 OK 99 100 100 99 1.9-2.1 1876=63, 2.8/6641=41...(18) HD2 PRO 118 - QD1 LEU 66 far 0 100 0 - 6.8-7.7 HA MET 68 - QD1 LEU 66 far 0 87 0 - 7.5-7.7 HA THR 110 - QD1 LEU 66 far 0 97 0 - 7.9-8.7 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 6 assignments used, quality = 1.00: * HB2 LEU 66 + QD1 LEU 66 OK 100 100 100 100 3.2-3.2 3.1=100 HG3 ARG 55 - QD1 LEU 66 far 0 71 0 - 7.3-10.5 HG2 ARG 55 - QD1 LEU 66 far 0 65 0 - 7.6-10.8 HB2 LEU 79 - QD1 LEU 66 far 0 71 0 - 8.1-8.6 HG2 ARG 109 - QD1 LEU 66 far 0 99 0 - 9.1-9.8 HB3 LEU 79 - QD1 LEU 66 far 0 81 0 - 9.4-9.9 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 2.3-2.4 3.1=100 HB3 LYS 114 - QD1 LEU 66 far 0 96 0 - 5.8-7.2 HG12 ILE 91 - QD1 LEU 66 far 0 68 0 - 9.9-10.5 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 - 7.7-8.5 HB3 ARG 109 - QD1 LEU 66 far 0 100 0 - 9.4-9.8 HB ILE 58 - QD1 LEU 66 far 0 76 0 - 9.6-10.4 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 HB3 LEU 116 - QD1 LEU 66 far 0 97 0 - 4.2-5.1 QD2 LEU 39 - QD1 LEU 66 far 0 100 0 - 4.3-4.7 QD1 ILE 83 - QD1 LEU 66 far 0 99 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 1913 from cnoeabs.peaks (7.29, 0.57, 21.20 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.92: QD TYR 115 + QD1 LEU 66 OK 92 92 100 100 2.7-3.6 2.5/9898=62, 2.5/9897=61...(20) ! H PHE 67 - QD1 LEU 66 far 0 100 0 - 4.5-4.7 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 1.9-3.8 6640/2.1=80, 6641/2.1=76...(12) H LEU 97 - QD2 LEU 66 far 0 95 0 - 9.5-12.1 Violated in 0 structures by 0.00 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 2.4-3.8 4.0=100 HD2 PRO 118 - QD2 LEU 66 far 0 100 0 - 7.5-9.4 HA MET 68 - QD2 LEU 66 far 0 87 0 - 7.5-8.7 HA GLN 47 - QD2 LEU 66 far 0 65 0 - 9.1-12.0 HA THR 110 - QD2 LEU 66 far 0 97 0 - 9.5-10.5 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 3 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 - 6.7-9.4 HG2 ARG 55 - QD2 LEU 66 far 0 65 0 - 7.0-9.7 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 - 6.4-7.5 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 - 7.2-9.8 HB ILE 58 - QD2 LEU 66 far 0 76 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 1919 from cnoeabs.peaks (0.57, 0.67, 24.82 ppm; 2.73 A): 1 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 far 8 81 10 - 2.5-4.2 QD1 ILE 58 - QD2 LEU 66 far 0 87 0 - 5.7-7.3 QG2 ILE 58 - QD2 LEU 66 far 0 100 0 - 7.3-9.0 QG1 VAL 71 - QD2 LEU 66 far 0 99 0 - 9.2-9.7 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 3 assignments used, quality = 1.00: * H PHE 67 + QD2 LEU 66 OK 100 100 100 100 3.8-4.5 6650/2.1=69, 6649/3.1=64...(14) QD TYR 115 + QD2 LEU 66 OK 92 92 100 100 1.9-4.5 1913/2.1=83...(29) H ASP 30 - QD2 LEU 66 far 0 89 0 - 9.2-10.5 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 ASP 30 - HA PHE 67 far 0 89 0 - 7.6-8.8 H ARG 35 - HA PHE 67 far 0 83 0 - 7.6-8.6 QD TYR 115 - HA PHE 67 far 0 92 0 - 8.6-9.6 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 5 assignments used, quality = 1.00: * HB2 PHE 67 + HA PHE 67 OK 100 100 100 100 2.4-2.5 3.0=100 HD3 ARG 35 - HA PHE 67 poor 14 68 20 - 4.4-9.2 HB3 ASP 65 - HA PHE 67 far 0 100 0 - 6.0-6.9 HB3 ASP 30 - HA PHE 67 far 0 68 0 - 6.8-8.8 HE3 LYS 34 - HA PHE 67 far 0 89 0 - 9.9-12.5 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 3.0-3.0 3.0=100 HA VAL 71 - HA PHE 67 far 0 83 0 - 6.3-6.5 HB2 ASP 30 - HA PHE 67 far 0 68 0 - 7.3-9.5 HB2 TYR 115 - HA PHE 67 far 0 100 0 - 8.2-8.8 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 2.6-3.2 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): 2 out of 3 assignments used, quality = 1.00: * H MET 68 + HA PHE 67 OK 100 100 100 100 3.6-3.6 3.6=100 QD TYR 70 + HA PHE 67 OK 45 97 55 85 2.0-4.9 4.4/6700=41, 2.6/1932=30...(7) QE PHE 67 - HA PHE 67 far 0 95 0 - 4.6-4.8 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 1 assignment used, quality = 1.00: * H TYR 70 + HA PHE 67 OK 100 100 100 100 3.8-3.9 6700=100, 6678/3.6=77...(14) 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 3.2-5.5 6711/6700=83...(9) HA LEU 39 + HA PHE 67 OK 88 99 100 88 5.3-5.9 3.9/8413=71...(5) 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 3 assignments used, quality = 1.00: HB2 PHE 38 + HA PHE 67 OK 100 100 100 100 4.5-5.8 2.6/9868=96, 4.5/8396=77...(8) * HB3 TYR 70 + HA PHE 67 OK 100 100 100 100 3.8-4.8 6712/6700=81...(12) HB3 GLU 120 - HA PHE 67 far 0 100 0 - 8.5-11.2 Violated in 0 structures by 0.00 A. Peak 1933 from cnoeabs.peaks (7.29, 3.04, 38.31 ppm; 5.16 A): 1 out of 7 assignments used, quality = 1.00: * H PHE 67 + HB2 PHE 67 OK 100 100 100 100 2.4-2.6 3.7=100 H ASP 30 - HB2 PHE 67 far 0 89 0 - 5.6-6.8 H ARG 35 - HB2 PHE 67 far 0 83 0 - 6.4-6.8 H ASP 30 - HB2 TYR 27 far 0 24 0 - 7.6-8.1 H ARG 35 - HB2 TYR 27 far 0 21 0 - 8.4-10.0 QD TYR 115 - HB2 PHE 67 far 0 92 0 - 9.1-10.5 H PHE 67 - HB2 TYR 27 far 0 31 0 - 9.5-10.1 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 3 assignments used, quality = 1.00: * HA PHE 67 + HB2 PHE 67 OK 100 100 100 100 2.4-2.5 3.0=100 HA PHE 38 - HB2 PHE 67 far 0 71 0 - 6.7-7.2 HA LEU 64 - HB2 PHE 67 far 0 76 0 - 9.8-10.2 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 0 68 0 - 6.0-8.2 HA VAL 71 - HB2 PHE 67 far 0 83 0 - 8.1-8.4 HB3 TYR 27 - HB2 PHE 67 far 0 89 0 - 8.5-9.7 HB3 PHE 67 - HB2 TYR 27 far 0 31 0 - 9.1-10.0 HB2 TYR 115 - HB2 PHE 67 far 0 100 0 - 9.3-10.0 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 - 8.8-9.7 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 3.7-3.8 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 - 4.3-7.0 QE PHE 67 - HB2 TYR 27 far 0 26 0 - 10.0-10.9 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 2.5-2.7 3.7=100 QE PHE 106 + HB2 PHE 106 OK 73 73 100 100 4.4-4.5 4.4=100 H ASP 30 + HB3 PHE 67 OK 23 89 40 66 4.9-5.8 4.8/10536=49...(5) H ARG 35 - HB3 PHE 67 far 0 83 0 - 6.9-7.3 H ARG 35 - HB3 TYR 27 far 0 23 0 - 7.1-9.1 H ASP 30 - HB3 TYR 27 far 0 25 0 - 7.1-7.5 H PHE 67 - HB3 TYR 27 far 0 33 0 - 9.7-10.6 QD TYR 115 - HB3 PHE 67 far 0 92 0 - 10.0-11.0 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 5 assignments used, quality = 1.00: * HA PHE 67 + HB3 PHE 67 OK 100 100 100 100 3.0-3.0 3.0=100 HA THR 102 - HB2 PHE 106 far 0 55 0 - 7.8-8.6 HA PHE 38 - HB3 PHE 67 far 0 71 0 - 8.2-8.8 HA LEU 64 - HB3 PHE 67 far 0 76 0 - 8.8-9.3 HA TRP 88 - HB2 PHE 106 far 0 49 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 1943 from cnoeabs.peaks (3.04, 2.95, 38.31 ppm; 3.73 A): 3 out of 11 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 33 100 50 67 3.8-5.5 8068/10536=28...(9) HB2 TYR 27 + HB3 TYR 27 OK 25 25 100 100 1.8-1.8 1.8=100 HD3 ARG 35 - HB3 PHE 67 poor 6 68 30 27 2.7-7.6 3.0/11527=6, ~10844=5...(9) HB3 ASP 30 - HB3 PHE 67 far 0 68 0 - 4.6-6.5 HB3 TRP 88 - HB2 PHE 106 far 0 45 0 - 7.2-7.8 HB2 PHE 67 - HB3 TYR 27 far 0 33 0 - 8.5-9.7 HB2 TYR 27 - HB3 PHE 67 far 0 87 0 - 9.1-10.0 HE2 LYS 86 - HB2 PHE 106 far 0 51 0 - 9.2-10.9 HE3 LYS 86 - HB2 PHE 106 far 0 53 0 - 9.3-11.4 HE3 LYS 36 - HB3 PHE 67 far 0 65 0 - 9.8-12.7 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 QD PHE 67 - HB3 TYR 27 far 0 33 0 - 8.2-9.5 HZ2 TRP 88 - HB2 PHE 106 far 0 76 0 - 8.3-9.0 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 2.3-2.4 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 10 97 10 - 4.8-7.1 QE PHE 67 - HB3 TYR 27 far 0 28 0 - 9.2-10.5 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 41 95 50 87 3.9-4.6 ~6668=36, 8523/8506=34...(10) QD TYR 70 - HA MET 68 far 0 97 0 - 5.0-6.1 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 8 assignments used, quality = 1.00: * HB2 MET 68 + HA MET 68 OK 100 100 100 100 2.5-2.5 3.0=100 HB VAL 71 + HA MET 68 OK 100 100 100 100 2.4-2.5 2085=100, 2.1/8506=82...(9) HB2 LEU 95 - HA MET 68 far 0 100 0 - 5.9-6.3 HG LEU 97 - HA ALA 104 far 0 61 0 - 7.7-8.4 HB2 PRO 57 - HA ALA 104 far 0 78 0 - 8.0-8.8 HG LEU 97 - HA MET 68 far 0 78 0 - 9.1-9.4 HB3 LEU 26 - HA MET 68 far 0 68 0 - 9.5-10.7 HG2 ARG 89 - HA ALA 104 far 0 85 0 - 9.7-11.3 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 - 4.6-4.9 HB2 LYS 93 - HA MET 68 far 0 85 0 - 9.5-10.5 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 3.0-3.1 3.7=100 HG3 GLN 25 - HA MET 68 far 0 60 0 - 9.8-11.2 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 1 assignment used, quality = 1.00: * HG3 MET 68 + HA MET 68 OK 100 100 100 100 3.7-3.7 3.7=100 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 7 assignments used, quality = 1.00: * QE MET 68 + HA MET 68 OK 100 100 100 100 1.9-2.0 1992=100, 8426/8506=66...(24) HB ILE 101 + HA ALA 104 OK 84 84 100 100 2.8-3.7 2.1/9169=85, 9199/2.1=85...(21) HB2 MET 59 - HA ALA 104 far 0 78 0 - 4.8-7.4 HB3 LEU 69 - HA MET 68 far 0 100 0 - 6.1-6.1 HB3 GLN 111 - HA ALA 104 far 0 82 0 - 9.0-9.6 HB3 ARG 89 - HA ALA 104 far 0 83 0 - 9.0-10.0 HB2 ARG 89 - HA ALA 104 far 0 52 0 - 9.0-10.7 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 3.4-3.5 6719=100, 2092/8506=82...(16) H THR 99 - HA ALA 104 far 0 72 0 - 7.1-8.8 H LEU 39 - HA MET 68 far 0 68 0 - 9.8-10.2 H LEU 64 - HA ALA 104 far 0 83 0 - 10.0-10.9 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 7 assignments used, quality = 1.00: * HB VAL 71 + HA MET 68 OK 100 100 100 100 2.4-2.5 2085=100, 2.1/8506=82...(9) HB2 MET 68 + HA MET 68 OK 100 100 100 100 2.5-2.5 3.0=100 HB2 LEU 95 - HA MET 68 far 0 100 0 - 5.9-6.3 HG LEU 97 - HA ALA 104 far 0 69 0 - 7.7-8.4 HB2 PRO 57 - HA ALA 104 far 0 72 0 - 8.0-8.8 HG LEU 97 - HA MET 68 far 0 87 0 - 9.1-9.4 HG2 ARG 89 - HA ALA 104 far 0 86 0 - 9.7-11.3 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 3.6-3.6 3.6=100 QE PHE 67 - HB2 MET 68 far 0 95 0 - 5.7-6.6 QD TYR 70 - HB2 MET 68 far 0 97 0 - 7.0-8.1 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 2.5-2.5 3.0=100 HA LEU 72 - HB2 MET 68 far 0 99 0 - 6.3-6.6 HA LEU 66 - HB2 MET 68 far 0 87 0 - 6.8-7.0 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 - 4.2-4.5 HB2 LYS 93 - HB2 MET 68 far 0 85 0 - 7.4-8.3 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 3.0-3.0 2.9=100 HG3 GLN 25 - HB2 MET 68 far 0 60 0 - 8.9-10.4 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 2.4-2.4 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 3 assignments used, quality = 1.00: * QE MET 68 + HB2 MET 68 OK 100 100 100 100 1.9-2.0 1996/2.9=69, 4.2=68...(11) HB3 LEU 69 - HB2 MET 68 far 0 100 0 - 6.3-6.5 HB3 LYS 93 - HB2 MET 68 far 0 90 0 - 8.6-9.2 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 3.5-3.8 6685=100, 6686/1.8=77...(10) 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 3 assignments used, quality = 0.99: * H MET 68 + HB3 MET 68 OK 99 100 100 99 2.4-2.4 3.6=99 QE PHE 67 - HB3 MET 68 far 0 95 0 - 6.1-6.9 QD TYR 70 - HB3 MET 68 far 0 97 0 - 6.6-8.1 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 2.4-2.9 8747/2.1=71...(13) HA LEU 66 - HB3 MET 68 far 0 87 0 - 5.3-5.6 HA LEU 72 - HB3 MET 68 far 0 99 0 - 7.6-8.0 HA GLN 133 - HB VAL 80 far 0 86 0 - 8.8-9.0 Violated in 0 structures by 0.00 A. Peak 1969 from cnoeabs.peaks (1.66, 1.82, 30.27 ppm; 2.76 A): 2 out of 10 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 2.3-3.0 2.8=99 HB2 LEU 95 - HB3 MET 68 far 10 100 10 - 3.0-3.4 HG2 ARG 140 - HB2 ARG 141 far 0 98 0 - 3.8-7.8 HB VAL 71 - HB3 MET 68 far 0 100 0 - 5.2-5.3 HG LEU 97 - HB3 MET 68 far 0 78 0 - 6.4-6.7 HB3 LEU 26 - HB3 MET 68 far 0 68 0 - 8.5-9.8 HB2 ARG 145 - HB2 ARG 141 far 0 98 0 - 8.7-14.7 HG LEU 26 - HB3 MET 68 far 0 65 0 - 9.2-10.0 HG13 ILE 136 - HB VAL 80 far 0 87 0 - 9.3-9.6 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): 1 out of 5 assignments used, quality = 1.00: * HG2 MET 68 + HB3 MET 68 OK 100 100 100 100 2.4-2.4 2.9=100 HG3 GLU 131 - HB VAL 80 far 0 84 0 - 4.6-4.9 HB3 GLU 131 - HB VAL 80 far 0 62 0 - 6.3-6.5 HG3 GLN 25 - HB3 MET 68 far 0 60 0 - 7.5-9.1 HG3 GLN 133 - HB2 ARG 141 far 0 96 0 - 8.7-13.3 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 2.4-2.5 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 3.3-3.3 4.2=95, 1965/1.8=88...(11) HB3 ARG 141 + HB2 ARG 141 OK 83 83 100 100 1.8-1.8 1.8=100 HB2 ARG 140 - HB2 ARG 141 far 0 80 0 - 4.8-7.5 HB3 ARG 140 - HB2 ARG 141 far 0 90 0 - 5.2-6.8 HB3 LEU 69 - HB3 MET 68 far 0 100 0 - 5.6-5.9 HG13 ILE 83 - HB VAL 80 far 0 88 0 - 6.2-6.7 HB3 LEU 132 - HB VAL 80 far 0 75 0 - 6.2-6.5 HB ILE 136 - HB2 ARG 141 far 0 98 0 - 8.7-11.1 HB2 MET 59 - HB3 MET 68 far 0 96 0 - 9.2-11.6 HB ILE 136 - HB VAL 80 far 0 89 0 - 9.5-9.7 HB3 LYS 93 - HB3 MET 68 far 0 90 0 - 9.6-10.2 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 2.6-3.0 6686=100, 6685/1.8=83...(10) Violated in 0 structures by 0.00 A. Peak 1975 from cnoeabs.peaks (7.07, 2.43, 31.81 ppm; 3.79 A): 1 out of 5 assignments used, quality = 1.00: * H MET 68 + HG2 MET 68 OK 100 100 100 100 2.3-2.4 6674=100, 1983/1.8=71...(16) QE PHE 67 - HG2 MET 68 far 0 95 0 - 4.5-5.5 QD TYR 70 - HG2 MET 68 far 0 97 0 - 6.7-8.5 QE PHE 67 - HB3 PRO 33 far 0 88 0 - 7.9-8.3 HD1 TRP 17 - HG2 MET 11 far 0 78 0 - 8.7-12.0 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 4 assignments used, quality = 1.00: * HA MET 68 + HG2 MET 68 OK 100 100 100 100 3.0-3.1 3.7=100 HA LEU 66 - HG2 MET 68 far 0 87 0 - 6.6-6.8 HA LYS 36 - HB3 PRO 33 far 0 59 0 - 8.3-9.0 HA LEU 72 - HG2 MET 68 far 0 99 0 - 8.7-9.0 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 3.0-3.0 2.9=100 HB2 LEU 95 - HG2 MET 68 far 0 100 0 - 4.6-5.0 HB VAL 71 - HG2 MET 68 far 0 100 0 - 5.4-5.5 HB3 LEU 26 - HG2 MET 68 far 0 68 0 - 7.7-8.8 HG LEU 97 - HG2 MET 68 far 0 78 0 - 8.2-8.6 HG LEU 26 - HG2 MET 68 far 0 65 0 - 8.9-9.6 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 5 assignments used, quality = 1.00: * HB3 MET 68 + HG2 MET 68 OK 100 100 100 100 2.4-2.4 2.9=100 HB2 MET 11 + HG2 MET 11 OK 88 88 100 100 2.6-3.0 3.0=100 HD3 LYS 36 - HB3 PRO 33 far 0 96 0 - 3.8-5.0 HB3 LEU 72 - HG2 MET 68 far 0 92 0 - 6.9-7.3 HB2 LYS 93 - HG2 MET 68 far 0 85 0 - 9.9-10.7 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 3 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 - 4.0-8.4 HB2 ASP 16 - HG2 MET 11 far 0 79 0 - 6.9-15.9 Violated in 0 structures by 0.00 A. Peak 1981 from cnoeabs.peaks (1.91, 2.43, 31.81 ppm; 3.43 A): 1 out of 5 assignments used, quality = 1.00: * QE MET 68 + HG2 MET 68 OK 100 100 100 100 3.4-3.4 3.3=100 HG2 PRO 12 - HG2 MET 11 far 0 72 0 - 4.0-4.4 HG3 PRO 12 - HG2 MET 11 far 0 78 0 - 4.4-5.6 HB3 LEU 69 - HG2 MET 68 far 0 100 0 - 7.4-7.6 HB2 GLN 62 - HG2 MET 11 far 0 72 0 - 7.5-14.1 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 1 assignment used, quality = 1.00: * H LEU 69 + HG2 MET 68 OK 100 100 100 100 4.4-4.5 6685/2.9=89, 6686/2.9=88...(12) 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 3.7-3.8 6675=95, 6674/1.8=82...(15) QE PHE 67 - HG3 MET 68 far 0 95 0 - 5.4-6.6 QD TYR 70 - HG3 MET 68 far 0 97 0 - 8.0-9.4 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 3.7-3.7 3.7=100 HA LEU 66 - HG3 MET 68 far 0 87 0 - 7.5-7.8 HA LEU 72 - HG3 MET 68 far 0 99 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 1985 from cnoeabs.peaks (1.66, 2.54, 31.81 ppm; 3.34 A): 1 out of 6 assignments used, quality = 1.00: * HB2 MET 68 + HG3 MET 68 OK 100 100 100 100 2.4-2.4 2.9=100 HB2 LEU 95 - HG3 MET 68 far 0 100 0 - 3.7-4.1 HB VAL 71 - HG3 MET 68 far 0 100 0 - 5.8-5.9 HG LEU 97 - HG3 MET 68 far 0 78 0 - 7.1-7.5 HB3 LEU 26 - HG3 MET 68 far 0 68 0 - 9.1-10.2 HG LEU 26 - HG3 MET 68 far 0 65 0 - 10.0-10.8 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 2.4-2.5 2.9=100 HB3 LEU 72 - HG3 MET 68 far 0 92 0 - 6.6-6.9 HB2 LYS 93 - HG3 MET 68 far 0 85 0 - 8.4-9.1 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 2 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 - 7.1-8.5 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 3 assignments used, quality = 1.00: * QE MET 68 + HG3 MET 68 OK 100 100 100 100 2.7-2.7 3.3=100 HB3 LEU 69 - HG3 MET 68 far 0 100 0 - 8.1-8.2 HB3 LYS 93 - HG3 MET 68 far 0 90 0 - 9.5-10.2 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 5.0-5.2 8466/8427=93...(12) Violated in 0 structures by 0.00 A. Peak 1991 from cnoeabs.peaks (7.07, 1.91, 15.10 ppm; 4.19 A increased from 3.35 A): 2 out of 3 assignments used, quality = 1.00: * H MET 68 + QE MET 68 OK 100 100 100 100 4.1-4.2 6676=85, 2.9/1992=81...(14) QE PHE 67 + QE MET 68 OK 42 95 45 98 3.8-4.7 2.2/8414=76...(11) QD TYR 70 - QE MET 68 far 0 97 0 - 6.1-6.7 Violated in 0 structures by 0.00 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 1.9-2.0 8506/8426=43...(23) HA LEU 72 - QE MET 68 far 0 99 0 - 4.5-4.8 HA LEU 66 - QE MET 68 far 0 87 0 - 7.3-7.4 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 7 assignments used, quality = 1.00: HB VAL 71 + QE MET 68 OK 95 100 100 95 2.5-2.7 2.1/8425=49, 2.1/8426=42...(14) * HB2 MET 68 + QE MET 68 OK 92 100 100 92 1.9-2.0 1965=43, 2.9/1996=39...(10) HB2 LEU 95 - QE MET 68 far 0 100 0 - 4.8-5.3 HG LEU 97 - QE MET 68 far 0 78 0 - 7.1-7.5 HD2 LYS 93 - QE MET 68 far 0 90 0 - 8.7-9.7 HD3 LYS 93 - QE MET 68 far 0 97 0 - 9.1-9.7 HB3 LEU 26 - QE MET 68 far 0 68 0 - 9.6-10.5 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 3.3-3.3 4.2=95, 1.8/1965=88...(11) HB3 LEU 72 + QE MET 68 OK 92 92 100 100 3.8-4.0 3.2/8424=85, 3.4/8454=63...(13) HB2 LYS 93 - QE MET 68 far 0 85 0 - 6.2-6.9 Violated in 0 structures by 0.00 A. Peak 1995 from cnoeabs.peaks (2.43, 1.91, 15.10 ppm; 3.56 A increased from 3.17 A): 1 out of 2 assignments used, quality = 1.00: * HG2 MET 68 + QE MET 68 OK 100 100 100 100 3.4-3.4 3.3=100 HG3 GLN 25 - QE MET 68 far 0 60 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 1996 from cnoeabs.peaks (2.54, 1.91, 15.10 ppm; 3.01 A): 1 out of 1 assignment used, quality = 0.98: * HG3 MET 68 + QE MET 68 OK 98 100 100 98 2.7-2.7 3.3=75, 2.9/1965=39...(13) Violated in 0 structures by 0.00 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; 4.76 A increased from 4.48 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + QE MET 68 OK 100 100 100 100 4.5-4.6 3.6/1992=83...(12) Violated in 0 structures by 0.00 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): 1 out of 8 assignments used, quality = 1.00: * HB2 LEU 69 + HA LEU 69 OK 100 100 100 100 2.7-2.8 3.0=100 HD2 LYS 114 - HA LYS 114 far 0 48 0 - 4.4-5.0 HG LEU 116 - HA LEU 69 far 0 85 0 - 7.2-7.8 HG LEU 116 - HA LYS 114 far 0 57 0 - 7.4-7.8 HB VAL 82 - HA LEU 69 far 0 96 0 - 8.5-8.9 HG2 ARG 49 - HA LYS 114 far 0 75 0 - 8.5-10.1 HB2 ARG 109 - HA LYS 114 far 0 75 0 - 9.4-10.6 HG LEU 132 - HA LYS 114 far 0 73 0 - 9.8-10.2 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 8 assignments used, quality = 1.00: * HB3 LEU 69 + HA LEU 69 OK 100 100 100 100 2.9-2.9 3.0=100 QE MET 68 - HA LEU 69 far 0 100 0 - 4.9-5.1 HB2 PRO 118 - HA GLU 122 far 0 88 0 - 6.2-7.0 HB3 GLN 111 - HA LYS 114 far 0 73 0 - 7.0-7.8 HB2 PRO 118 - HA LYS 114 far 0 62 0 - 8.7-9.8 HB3 GLN 111 - HA LEU 69 far 0 99 0 - 8.8-9.4 HB3 LYS 93 - HA LEU 69 far 0 93 0 - 9.4-9.9 HB2 MET 59 - HA LEU 69 far 0 93 0 - 9.5-11.4 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 2.8-2.8 3.7=100 HB3 LYS 76 - HA LEU 69 far 0 100 0 - 8.3-8.8 HB2 LYS 93 - HA LEU 69 far 0 89 0 - 8.9-9.5 HB3 LEU 126 - HA GLU 122 far 0 82 0 - 9.0-10.9 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 7 assignments used, quality = 1.00: * QD1 LEU 69 + HA LEU 69 OK 100 100 100 100 1.9-2.0 2037=100, 9894/11533=55...(20) HB2 LEU 72 - HA LEU 69 far 0 100 0 - 4.4-4.8 QG2 THR 92 - HA LEU 69 far 0 96 0 - 6.0-6.3 HG LEU 64 - HA LEU 69 far 0 63 0 - 6.2-7.2 HB3 LEU 108 - HA LEU 69 far 0 83 0 - 7.3-7.7 HG2 LYS 76 - HA LEU 69 far 0 100 0 - 7.5-8.1 QD1 LEU 26 - HA LEU 69 far 0 95 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 2005 from cnoeabs.peaks (1.01, 4.00, 58.18 ppm; 3.94 A): 1 out of 9 assignments used, quality = 1.00: * QD2 LEU 69 + HA LEU 69 OK 100 100 100 100 3.8-3.8 3.9=100 QD1 LEU 116 - HA LEU 69 far 0 83 0 - 4.3-4.5 QG2 THR 110 - HA LYS 114 far 0 50 0 - 5.1-5.7 QD2 LEU 116 - HA LEU 69 far 0 100 0 - 6.5-6.8 HB2 LEU 116 - HA LEU 69 far 0 63 0 - 7.0-7.2 QD2 LEU 116 - HA LYS 114 far 0 75 0 - 7.5-8.1 HB2 LEU 116 - HA LYS 114 far 0 40 0 - 7.5-7.9 QD1 LEU 116 - HA LYS 114 far 0 55 0 - 7.8-8.2 QD2 LEU 69 - HA LYS 114 far 0 75 0 - 8.1-8.4 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 HE ARG 49 - HA LYS 114 far 0 74 0 - 6.7-12.2 H LEU 126 - HA GLU 122 far 0 58 0 - 7.0-7.9 HE ARG 49 - HA GLU 122 far 0 99 0 - 7.7-11.0 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 3.8-3.9 3.4/2009=81, 3.0/6753=73...(14) H CYS 121 + HA GLU 122 OK 67 68 100 98 5.0-5.3 ~7513=47, ~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 7 assignments used, quality = 1.00: QD1 LEU 69 + HA LEU 69 OK 100 100 100 100 1.9-2.0 2037=100, 9894/11533=55...(20) ! HB2 LEU 72 - HA LEU 69 far 0 100 0 - 4.4-4.8 QG2 THR 92 - HA LEU 69 far 0 96 0 - 6.0-6.3 HG LEU 64 - HA LEU 69 far 0 63 0 - 6.2-7.2 HB3 LEU 108 - HA LEU 69 far 0 83 0 - 7.3-7.7 HG2 LYS 76 - HA LEU 69 far 0 100 0 - 7.5-8.1 QD1 LEU 26 - HA LEU 69 far 0 95 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 2009 from cnoeabs.peaks (1.81, 4.00, 58.18 ppm; 3.85 A): 1 out of 6 assignments used, quality = 0.92: * HB3 LEU 72 + HA LEU 69 OK 92 100 100 92 3.2-3.5 8535/11533=36...(12) HB3 MET 68 - HA LEU 69 far 0 92 0 - 4.3-4.4 HG LEU 72 - HA LEU 69 far 0 73 0 - 5.1-5.4 HB2 ARG 124 - HA GLU 122 far 0 98 0 - 6.5-6.9 HG2 PRO 57 - HA LYS 114 far 0 46 0 - 7.8-8.6 HG2 PRO 57 - HA LEU 69 far 0 71 0 - 9.9-10.4 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 3 assignments used, quality = 1.00: * HA LEU 66 + HB2 LEU 69 OK 100 100 100 100 2.2-2.5 1881/1.8=99, 8462/3.2=89...(14) HA MET 68 + HB2 LEU 69 OK 86 87 100 100 5.5-5.6 3.6/6691=91...(12) HA LEU 72 - HB2 LEU 69 far 0 71 0 - 8.4-8.6 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 2.1-2.1 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 3 assignments used, quality = 1.00: * HA LEU 69 + HB2 LEU 69 OK 100 100 100 100 2.7-2.8 3.0=100 HA MET 113 - HB2 LEU 69 far 0 100 0 - 9.6-10.4 HA VAL 63 - HB2 LEU 69 far 0 63 0 - 9.9-10.3 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 4 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 far 0 100 0 - 6.1-6.2 HB3 GLN 111 - HB2 LEU 69 far 0 99 0 - 6.7-7.6 HB2 MET 59 - HB2 LEU 69 far 0 93 0 - 8.3-10.6 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 3.0-3.0 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 6 assignments used, quality = 1.00: * QD1 LEU 69 + HB2 LEU 69 OK 100 100 100 100 2.4-2.4 3.2=100 HG LEU 64 + HB2 LEU 69 OK 53 63 85 100 3.8-4.8 2.1/10625=71, ~11015=45...(20) QD1 LEU 26 - HB2 LEU 69 far 0 95 0 - 6.6-7.0 QG2 THR 92 - HB2 LEU 69 far 0 96 0 - 6.7-7.2 HB2 LEU 72 - HB2 LEU 69 far 0 100 0 - 7.1-7.5 HB3 LEU 108 - HB2 LEU 69 far 0 83 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 2017 from cnoeabs.peaks (1.01, 1.38, 41.39 ppm; 3.78 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 69 + HB2 LEU 69 OK 100 100 100 100 2.2-2.4 3.2=100 QD1 LEU 116 + HB2 LEU 69 OK 82 83 100 99 3.0-3.2 6709/6705=48, ~9378=38...(24) QD2 LEU 116 - HB2 LEU 69 far 0 100 0 - 5.1-5.3 HB2 LEU 116 - HB2 LEU 69 far 0 63 0 - 5.8-6.3 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 3 assignments used, quality = 1.00: * HA LEU 66 + HB3 LEU 69 OK 100 100 100 100 2.9-3.2 1881=100, 8462/3.2=98...(15) HA MET 68 + HB3 LEU 69 OK 86 87 100 99 6.1-6.1 10203/6706=56, ~8440=56...(11) HA LEU 72 - HB3 LEU 69 far 0 71 0 - 8.1-8.2 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 3.1-3.1 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 2.9-2.9 3.0=100 HA MET 113 - HB3 LEU 69 far 0 100 0 - 8.3-9.0 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 4 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 72 85 85 100 4.3-4.8 2.1/10229=42, ~10296=40...(21) HB VAL 82 - HB3 LEU 69 far 0 96 0 - 9.1-9.5 HB2 ARG 109 - HB3 LEU 69 far 0 100 0 - 9.9-11.0 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 2.4-2.4 3.0=100 HB3 LYS 76 - HB3 LEU 69 far 0 100 0 - 9.9-10.2 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 3.2-3.2 3.2=100 HG LEU 64 - HB3 LEU 69 far 3 63 5 - 4.9-6.0 HB2 LEU 72 - HB3 LEU 69 far 0 100 0 - 7.0-7.3 QD1 LEU 26 - HB3 LEU 69 far 0 95 0 - 7.3-7.6 QG2 THR 92 - HB3 LEU 69 far 0 96 0 - 7.4-7.8 HB3 LEU 108 - HB3 LEU 69 far 0 83 0 - 7.6-8.0 HG2 LYS 76 - HB3 LEU 69 far 0 100 0 - 9.4-10.1 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 4 assignments used, quality = 1.00: * QD2 LEU 69 + HB3 LEU 69 OK 100 100 100 100 2.3-2.4 3.2=100 QD2 LEU 116 + HB3 LEU 69 OK 100 100 100 100 4.3-4.5 9403/6706=44...(27) QD1 LEU 116 + HB3 LEU 69 OK 83 83 100 100 1.9-2.2 6709/6706=63...(23) HB2 LEU 116 + HB3 LEU 69 OK 43 63 70 98 4.3-4.7 3.1/10229=32...(24) 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 2.8-2.8 3.7=100 HA MET 113 - HG LEU 69 far 0 100 0 - 8.0-8.8 HB THR 107 - HG LEU 69 far 0 85 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 2030 from cnoeabs.peaks (1.38, 1.86, 26.80 ppm; 5.01 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 69 + HG LEU 69 OK 100 100 100 100 3.0-3.0 3.0=100 HG LEU 116 - HG LEU 69 far 0 85 0 - 5.7-6.4 HB VAL 82 - HG LEU 69 far 0 96 0 - 7.3-7.7 HB2 ARG 109 - HG LEU 69 far 0 100 0 - 7.9-9.1 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 2.4-2.4 3.0=100 HB3 GLN 111 - HG LEU 69 far 0 99 0 - 6.7-7.2 QE MET 68 - HG LEU 69 far 0 100 0 - 7.2-7.4 HG13 ILE 83 - HG LEU 69 far 0 98 0 - 8.4-8.9 HB2 MET 59 - HG LEU 69 far 0 93 0 - 9.0-10.6 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): 1 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 HG LEU 64 - HG LEU 69 far 0 63 0 - 5.3-6.6 HB3 LEU 108 - HG LEU 69 far 0 83 0 - 5.4-5.7 QG2 THR 92 - HG LEU 69 far 0 96 0 - 5.8-6.2 HB2 LEU 72 - HG LEU 69 far 0 100 0 - 6.1-6.6 HG2 LYS 76 - HG LEU 69 far 0 100 0 - 8.5-9.1 QD1 LEU 26 - HG LEU 69 far 0 95 0 - 8.8-9.2 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 82 83 100 99 3.4-3.7 10296/2.1=45...(26) HB2 LEU 116 - HG LEU 69 far 0 63 0 - 5.2-5.6 QD2 LEU 116 - HG LEU 69 far 0 100 0 - 6.0-6.3 QG2 THR 110 - HG LEU 69 far 0 76 0 - 9.6-9.9 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 3.1-3.2 6694=100, 2.9/2037=73...(16) 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 4 assignments used, quality = 0.99: * HA LEU 69 + QD1 LEU 69 OK 99 100 100 99 1.9-2.0 2008=67, 11533/9894=43...(19) HB THR 107 - QD1 LEU 69 far 0 85 0 - 6.7-7.0 HA VAL 63 - QD1 LEU 69 far 0 63 0 - 8.3-8.6 HA MET 113 - QD1 LEU 69 far 0 100 0 - 8.5-9.1 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 4 assignments used, quality = 1.00: * HB2 LEU 69 + QD1 LEU 69 OK 100 100 100 100 2.4-2.4 3.2=100 HG LEU 116 - QD1 LEU 69 far 0 85 0 - 6.2-6.7 HB VAL 82 - QD1 LEU 69 far 0 96 0 - 7.0-7.4 HB2 ARG 109 - QD1 LEU 69 far 0 100 0 - 7.5-8.4 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 3.2-3.2 3.2=100 QE MET 68 - QD1 LEU 69 far 0 100 0 - 5.2-5.4 HB3 GLN 111 - QD1 LEU 69 far 0 99 0 - 5.7-6.2 HB2 MET 59 - QD1 LEU 69 far 0 93 0 - 5.8-7.3 HB3 LYS 93 - QD1 LEU 69 far 0 93 0 - 7.6-7.9 HG13 ILE 83 - QD1 LEU 69 far 0 98 0 - 8.1-8.6 HB ILE 101 - QD1 LEU 69 far 0 100 0 - 8.3-8.7 HB2 ARG 89 - QD1 LEU 69 far 0 63 0 - 8.9-9.3 HB3 ARG 89 - QD1 LEU 69 far 0 100 0 - 8.9-9.3 HB2 GLN 62 - QD1 LEU 69 far 0 81 0 - 9.1-10.5 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 - 7.6-7.9 HB3 LYS 76 - QD1 LEU 69 far 0 100 0 - 7.9-8.3 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 - 4.1-4.3 QD2 LEU 116 - QD1 LEU 69 far 0 100 0 - 6.1-6.3 HB2 LEU 116 - QD1 LEU 69 far 0 63 0 - 6.2-6.6 QG2 THR 110 - QD1 LEU 69 far 0 76 0 - 8.5-8.9 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 4.0-4.1 6694/2.1=81, 6691/3.2=68...(15) H ILE 56 - QD2 LEU 69 far 0 68 0 - 9.6-10.2 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 5 assignments used, quality = 1.00: * HA LEU 69 + QD2 LEU 69 OK 100 100 100 100 3.8-3.8 3.9=100 HA MET 113 - QD2 LEU 69 far 0 100 0 - 6.4-6.9 HB THR 107 - QD2 LEU 69 far 0 85 0 - 6.4-6.9 HA VAL 63 - QD2 LEU 69 far 0 63 0 - 7.9-8.2 HA LYS 114 - QD2 LEU 69 far 0 100 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 2046 from cnoeabs.peaks (1.38, 1.01, 26.03 ppm; 3.48 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 69 + QD2 LEU 69 OK 100 100 100 100 2.2-2.4 3.2=100 HG LEU 116 - QD2 LEU 69 far 0 85 0 - 3.8-4.4 HB2 ARG 109 - QD2 LEU 69 far 0 100 0 - 6.8-7.4 HB VAL 82 - QD2 LEU 69 far 0 96 0 - 7.6-8.0 HD2 LYS 114 - QD2 LEU 69 far 0 73 0 - 7.9-8.9 HB3 LEU 39 - QD2 LEU 69 far 0 99 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 2047 from cnoeabs.peaks (1.90, 1.01, 26.03 ppm; 3.55 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 69 + QD2 LEU 69 OK 100 100 100 100 2.3-2.4 3.2=100 HB3 GLN 111 - QD2 LEU 69 poor 20 99 20 - 3.8-4.3 HB2 MET 59 - QD2 LEU 69 far 0 93 0 - 6.0-7.6 QE MET 68 - QD2 LEU 69 far 0 100 0 - 6.9-7.0 HG13 ILE 83 - QD2 LEU 69 far 0 98 0 - 7.9-8.4 HB ILE 101 - QD2 LEU 69 far 0 100 0 - 9.2-9.9 HB2 GLN 62 - QD2 LEU 69 far 0 81 0 - 9.9-11.2 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 - 9.2-9.6 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 37 63 65 92 2.5-3.7 2.1/8478=52...(15) HB3 LEU 108 - QD2 LEU 69 far 0 83 0 - 4.5-4.8 QG2 THR 92 - QD2 LEU 69 far 0 96 0 - 4.8-5.4 QD1 LEU 26 - QD2 LEU 69 far 0 95 0 - 6.0-6.5 HB2 LEU 72 - QD2 LEU 69 far 0 100 0 - 7.0-7.4 HG2 LYS 76 - QD2 LEU 69 far 0 100 0 - 9.1-9.6 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 - 9.6-10.5 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 - 6.3-6.7 HA LEU 39 - HA TYR 70 far 0 99 0 - 9.9-10.6 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 4 assignments used, quality = 1.00: * HB3 TYR 70 + HA TYR 70 OK 100 100 100 100 2.4-2.7 3.0=100 HB3 GLU 120 - HA TYR 70 far 5 100 5 - 4.6-6.9 HB2 PHE 38 - HA TYR 70 far 0 100 0 - 9.4-10.2 HE2 LYS 76 - HA TYR 70 far 0 60 0 - 9.8-11.8 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 3.5-3.6 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 3.7-3.9 6754=100, 6765/2060=89...(13) 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 2 assignments used, quality = 1.00: * HB VAL 73 + HA TYR 70 OK 100 100 100 100 2.3-2.6 6765/6754=65...(11) HB2 GLU 75 - HA TYR 70 far 0 100 0 - 7.6-7.7 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 2.3-3.5 3.6=100 H LEU 126 - HB2 TYR 70 far 0 60 0 - 9.5-12.0 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 - 8.6-10.7 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 - 5.3-8.4 HB2 PHE 38 - HB2 TYR 70 far 0 100 0 - 6.4-8.5 HB3 CYS 121 - HB2 TYR 70 far 0 85 0 - 9.5-13.5 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 2.3-2.5 2.6=100 H MET 68 - HB2 TYR 70 far 0 97 0 - 5.5-7.7 QE PHE 67 - HB2 TYR 70 far 0 73 0 - 5.9-7.7 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 2.5-4.1 4.4=100 H LEU 39 - HB2 TYR 70 far 0 68 0 - 7.9-9.9 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 2 assignments used, quality = 1.00: * H TYR 70 + HB3 TYR 70 OK 100 100 100 100 2.2-2.8 3.6=100 H TYR 70 - HB2 PHE 38 far 0 74 0 - 8.0-9.1 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 4 assignments used, quality = 1.00: * HA TYR 70 + HB3 TYR 70 OK 100 100 100 100 2.4-2.7 3.0=100 HA ASP 65 - HB3 TYR 70 far 0 60 0 - 8.7-9.5 HA TYR 70 - HB2 PHE 38 far 0 74 0 - 9.4-10.2 HA ASP 65 - HB2 PHE 38 far 0 37 0 - 9.9-11.6 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 0 72 0 - 4.6-5.6 HB2 TYR 70 - HB2 PHE 38 far 0 74 0 - 6.4-8.5 HA LEU 39 - HB3 TYR 70 far 0 99 0 - 7.5-8.3 HA LEU 79 - HB3 TYR 70 far 0 73 0 - 8.1-9.0 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 3.5-4.0 4.4=100 H LEU 39 + HB2 PHE 38 OK 43 43 100 100 2.6-3.9 4.4=100 H VAL 71 - HB2 PHE 38 far 0 74 0 - 7.6-8.3 H LEU 39 - HB3 TYR 70 far 0 68 0 - 8.4-9.5 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 2.8-2.8 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 4 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 - 6.3-7.2 HB2 MET 68 - HA VAL 71 far 0 100 0 - 7.1-7.3 HG2 ARG 89 - HA VAL 82 far 0 61 0 - 8.0-11.2 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 2.3-2.4 2093=100, 2.1/2081=60...(20) 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 2.4-2.4 2099=94, 2.1/2093=69...(21) QD1 LEU 132 - HA VAL 82 far 0 60 0 - 7.6-7.7 QD1 LEU 66 - HA VAL 71 far 0 99 0 - 9.1-9.4 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 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 LYS 85 + HA VAL 82 OK 59 59 100 100 3.2-3.4 6949=94, 8906/8901=69...(20) 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 3 assignments used, quality = 1.00: * H THR 74 + HA VAL 71 OK 100 100 100 100 3.9-4.0 6772=100, 8610/8503=78...(16) H THR 74 - HA VAL 82 far 0 61 0 - 8.5-8.8 H ARG 124 - HA VAL 71 far 0 98 0 - 9.8-10.7 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 4 assignments used, quality = 1.00: * HB THR 74 + HA VAL 71 OK 100 100 100 100 4.8-5.0 2190=100, 2.1/8496=100...(8) HA ILE 91 - HA VAL 71 far 0 93 0 - 8.2-8.8 HA ILE 91 - HA VAL 82 far 0 52 0 - 8.3-8.8 HA ILE 136 - HA VAL 82 far 0 58 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 2085 from cnoeabs.peaks (3.84, 1.67, 31.76 ppm; 3.59 A): 1 out of 6 assignments used, quality = 1.00: * HA MET 68 + HB VAL 71 OK 100 100 100 100 2.4-2.5 8506/2.1=78, 8438/2.1=62...(9) HA LEU 72 - HB VAL 71 far 0 99 0 - 4.3-4.4 HA LEU 66 - HB VAL 71 far 0 87 0 - 7.9-8.2 HA LEU 66 - HB2 PRO 57 far 0 56 0 - 8.0-8.7 HA ALA 104 - HB2 PRO 57 far 0 71 0 - 8.0-8.8 HA THR 110 - HB2 PRO 57 far 0 36 0 - 8.8-9.7 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 2.5-2.6 6729=100, 2092/2.1=87...(22) H LEU 64 - HB2 PRO 57 far 0 69 0 - 4.4-4.9 H GLY 143 - HB2 ARG 145 far 0 29 0 - 7.2-9.9 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 HB3 PHE 67 - HB VAL 71 far 0 83 0 - 6.0-6.2 HB2 ASP 30 - HB VAL 71 far 0 99 0 - 6.9-8.8 HB2 TYR 115 - HB2 PRO 57 far 0 51 0 - 8.0-9.2 HB2 PHE 106 - HB2 ARG 145 far 0 41 0 - 8.2-22.2 HB3 HIS 14 - HB2 PRO 57 far 0 56 0 - 9.6-14.7 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 ILE 58 - HB2 PRO 57 far 0 45 0 - 5.3-5.7 QD1 LEU 66 - HB2 PRO 57 far 0 70 0 - 5.4-6.2 QG2 ILE 58 - HB2 PRO 57 far 0 71 0 - 6.1-6.2 QD1 ILE 56 - HB2 PRO 57 far 0 60 0 - 7.2-7.4 QD1 LEU 66 - HB VAL 71 far 0 99 0 - 8.5-8.7 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 2.3-2.4 6741=100, 2103/2.1=72...(26) 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 2.0-2.2 6730=99, 6729/2.1=50...(26) H LEU 39 - QG2 VAL 71 far 0 68 0 - 7.1-7.8 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 = 0.99: * HA VAL 71 + QG2 VAL 71 OK 99 100 100 99 2.3-2.4 2080=80, 2081/2.1=52...(19) HB3 PHE 67 - QG2 VAL 71 far 0 83 0 - 4.2-4.7 HB2 ASP 30 - QG2 VAL 71 far 0 99 0 - 5.2-6.8 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 4 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 - 4.7-5.0 HG2 ARG 124 - QG2 VAL 71 far 0 100 0 - 7.1-7.7 HB2 LEU 95 - QG2 VAL 71 far 0 100 0 - 7.8-8.1 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 2.0-2.1 2.1=100 QD1 LEU 66 - QG2 VAL 71 far 0 99 0 - 7.1-7.3 QD1 ILE 56 - QG2 VAL 71 far 0 92 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 2097 from cnoeabs.peaks (8.57, 0.24, 22.24 ppm; 3.85 A increased from 3.42 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 72 + QG2 VAL 71 OK 100 100 100 100 3.7-3.8 6742=94, 2103/2.1=78...(29) H ASP 40 - QG2 VAL 71 far 0 100 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 2098 from cnoeabs.peaks (8.30, 0.58, 20.44 ppm; 3.90 A increased from 3.47 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 71 + QG1 VAL 71 OK 100 100 100 100 3.8-3.8 6731=100, 2092/2.1=94...(25) H LEU 39 - QG1 VAL 71 far 0 68 0 - 9.6-10.3 Violated in 0 structures by 0.00 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 2.4-2.4 2081=100, 2093/2.1=72...(21) HB2 ASP 30 - QG1 VAL 71 far 0 99 0 - 6.1-7.6 HB3 PHE 67 - QG1 VAL 71 far 0 83 0 - 6.4-6.7 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 4 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 - 5.1-5.2 HG2 ARG 124 - QG1 VAL 71 far 0 100 0 - 7.4-8.0 HB2 LEU 95 - QG1 VAL 71 far 0 100 0 - 8.4-8.7 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 2.0-2.1 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 3.0-3.3 6743=99, 6741/2.1=67...(27) 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 2.8-2.9 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): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 72 + HA LEU 72 OK 100 100 100 100 2.7-2.7 3.0=100 HG2 LYS 76 - HA LEU 72 far 5 100 5 - 3.9-4.1 QD1 LEU 69 - HA LEU 72 far 0 100 0 - 6.6-6.8 QG2 THR 92 - HA LEU 72 far 0 96 0 - 9.1-9.3 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 3.6-3.7 3.7=100 HB3 MET 68 - HA LEU 72 far 0 92 0 - 7.6-8.0 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 3.6-3.7 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 - 8.2-8.6 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 2.6-2.7 2142=100, 2141/2.9=54...(22) QD1 LEU 72 + HA LEU 72 OK 100 100 100 100 1.9-2.0 2.1/2142=77, 2150=66...(29) QG2 VAL 73 - HA LEU 72 far 0 99 0 - 5.2-5.3 QD2 LEU 95 - HA LEU 72 far 0 90 0 - 5.6-6.0 QG2 THR 74 - HA LEU 72 far 0 78 0 - 5.9-6.0 QD2 LEU 126 - HA LEU 72 far 0 60 0 - 7.7-8.9 QD1 LEU 108 - HA LEU 72 far 0 92 0 - 8.9-9.1 QD1 LEU 79 - HA LEU 72 far 0 83 0 - 8.9-9.3 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 1.9-2.0 2.1/2142=77, 2150=66...(29) QD2 LEU 72 + HA LEU 72 OK 100 100 100 100 2.6-2.7 2142=100, 2141/2.9=54...(22) QG2 VAL 73 - HA LEU 72 far 0 100 0 - 5.2-5.3 QD2 LEU 95 - HA LEU 72 far 0 83 0 - 5.6-6.0 QG2 THR 74 - HA LEU 72 far 0 68 0 - 5.9-6.0 QD2 LEU 108 - HA LEU 72 far 0 65 0 - 8.5-9.0 QD1 LEU 108 - HA LEU 72 far 0 97 0 - 8.9-9.1 QD1 LEU 79 - HA LEU 72 far 0 73 0 - 8.9-9.3 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 3.6-3.6 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 3.2-3.4 6787=100, 6795/2113=80...(14) 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 2 assignments used, quality = 1.00: * HB2 GLU 75 + HA LEU 72 OK 100 100 100 100 2.7-2.9 1.8/2216=84...(15) HB VAL 73 - HA LEU 72 far 0 100 0 - 5.7-5.7 Violated in 0 structures by 0.00 A. Peak 2114 from cnoeabs.peaks (1.98, 3.85, 57.42 ppm; 4.30 A increased from 4.05 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 75 + HA LEU 72 OK 100 100 100 100 4.1-4.2 2216=100, 1.8/2113=80...(16) HB3 GLU 90 - HA LEU 72 far 0 60 0 - 6.1-7.7 Violated in 0 structures by 0.00 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 3.4-3.5 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 2.7-2.7 3.0=100 HA MET 68 - HB2 LEU 72 far 0 99 0 - 6.3-6.6 HA LEU 66 - HB2 LEU 72 far 0 71 0 - 9.3-9.8 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 2.4-2.4 3.0=100 HB3 MET 68 - HB2 LEU 72 far 0 92 0 - 6.9-7.3 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 2.4-2.4 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 - 6.3-6.6 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 3.2-3.2 3.2=100 QD1 LEU 72 + HB2 LEU 72 OK 100 100 100 100 2.4-2.4 3.1=100 QG2 VAL 73 + HB2 LEU 72 OK 96 99 100 97 3.7-3.9 2179/6759=59...(14) QD2 LEU 95 - HB2 LEU 72 far 0 90 0 - 4.3-4.6 QD1 LEU 108 - HB2 LEU 72 far 0 92 0 - 6.6-6.9 QG2 THR 74 - HB2 LEU 72 far 0 78 0 - 6.7-6.9 QD1 LEU 79 - HB2 LEU 72 far 0 83 0 - 7.8-8.0 QD2 LEU 126 - HB2 LEU 72 far 0 60 0 - 8.8-10.1 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 2.4-2.4 3.1=100 QD2 LEU 72 + HB2 LEU 72 OK 100 100 100 100 3.2-3.2 3.2=100 QG2 VAL 73 + HB2 LEU 72 OK 97 100 100 97 3.7-3.9 2179/6759=60...(14) QD2 LEU 95 - HB2 LEU 72 far 0 83 0 - 4.3-4.6 QD2 LEU 108 - HB2 LEU 72 far 0 65 0 - 6.4-6.9 QD1 LEU 108 - HB2 LEU 72 far 0 97 0 - 6.6-6.9 QG2 THR 74 - HB2 LEU 72 far 0 68 0 - 6.7-6.9 QD1 LEU 79 - HB2 LEU 72 far 0 73 0 - 7.8-8.0 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 2.1-2.2 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 98 99 100 99 4.6-4.9 9874/3.4=64...(13) HA LEU 66 - HB3 LEU 72 far 0 71 0 - 7.9-8.2 Violated in 0 structures by 0.00 A. Peak 2127 from cnoeabs.peaks (1.17, 1.81, 42.88 ppm; 3.81 A): 1 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 far 0 100 0 - 4.2-4.4 HG2 LYS 76 - HB3 LEU 72 far 0 100 0 - 5.1-5.6 QG2 THR 92 - HB3 LEU 72 far 0 96 0 - 7.0-7.2 HB3 LEU 108 - HB3 LEU 72 far 0 83 0 - 9.1-9.4 HG LEU 64 - HB3 LEU 72 far 0 63 0 - 9.3-10.2 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 2.2-2.3 3.2=100 QD1 LEU 72 + HB3 LEU 72 OK 100 100 100 100 3.2-3.2 3.1=100 QG2 VAL 73 + HB3 LEU 72 OK 98 99 100 99 3.9-4.0 2179/6760=55...(15) QD2 LEU 95 + HB3 LEU 72 OK 67 90 100 74 3.3-3.6 8733/2009=39...(13) QG2 THR 74 - HB3 LEU 72 far 0 78 0 - 6.4-6.6 QD1 LEU 108 - HB3 LEU 72 far 0 92 0 - 6.9-7.1 QD1 LEU 79 - HB3 LEU 72 far 0 83 0 - 7.9-8.3 QD2 LEU 126 - HB3 LEU 72 far 0 60 0 - 9.1-10.5 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 3.2-3.2 3.1=100 QD2 LEU 72 + HB3 LEU 72 OK 100 100 100 100 2.2-2.3 3.2=100 QG2 VAL 73 + HB3 LEU 72 OK 99 100 100 99 3.9-4.0 2179/6760=56...(15) QD2 LEU 95 + HB3 LEU 72 OK 58 83 100 70 3.3-3.6 8733/2009=33...(14) QD2 LEU 108 - HB3 LEU 72 far 0 65 0 - 6.2-6.6 QG2 THR 74 - HB3 LEU 72 far 0 68 0 - 6.4-6.6 QD1 LEU 108 - HB3 LEU 72 far 0 97 0 - 6.9-7.1 QD1 LEU 79 - HB3 LEU 72 far 0 73 0 - 7.9-8.3 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 4.1-4.2 2141/2.1=99, 2149/2.1=91...(38) H ASP 40 + HG LEU 39 OK 56 56 100 100 4.1-4.5 6279/3.0=83, 6282/2.1=74...(10) Violated in 0 structures by 0.00 A. Peak 2134 from cnoeabs.peaks (3.85, 1.78, 27.00 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * HA LEU 72 + HG LEU 72 OK 100 100 100 100 3.6-3.7 3.7=100 HA MET 68 + HG LEU 72 OK 98 99 100 99 5.8-5.9 9874/5.3=80, 2126/3.0=49...(9) HA LYS 36 + HG LEU 39 OK 41 41 100 100 3.9-4.4 9811/2.1=95...(17) HA LEU 66 - HG LEU 39 far 0 34 0 - 7.3-7.7 HA MET 68 - HG LEU 39 far 0 55 0 - 8.2-8.8 HA LEU 66 - HG LEU 72 far 0 71 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 2135 from cnoeabs.peaks (1.17, 1.78, 27.00 ppm; 4.43 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LEU 72 + HG LEU 72 OK 100 100 100 100 2.4-2.4 3.0=100 QD1 LEU 26 + HG LEU 39 OK 48 50 95 100 3.8-4.9 10907/2.1=71, ~8121=59...(21) QD1 LEU 69 - HG LEU 72 far 0 100 0 - 5.2-5.6 HG2 LYS 76 - HG LEU 72 far 0 100 0 - 5.4-5.7 QG2 THR 92 - HG LEU 72 far 0 96 0 - 6.8-7.0 HG LEU 64 - HG LEU 39 far 0 29 0 - 9.7-10.3 QD1 LEU 69 - HG LEU 39 far 0 57 0 - 9.7-10.2 HB3 LEU 108 - HG LEU 72 far 0 83 0 - 9.9-10.3 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 8 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 far 5 90 5 - 3.6-4.0 QG2 VAL 73 - HG LEU 72 far 0 99 0 - 5.5-5.7 QD1 LEU 108 - HG LEU 72 far 0 92 0 - 7.0-7.3 QG2 THR 74 - HG LEU 72 far 0 78 0 - 8.3-8.4 QD2 LEU 95 - HG LEU 39 far 0 46 0 - 9.0-9.5 QD1 LEU 79 - HG LEU 72 far 0 83 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 2139 from cnoeabs.peaks (0.76, 1.78, 27.00 ppm; 3.73 A): 3 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 QD2 LEU 72 + HG LEU 72 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 95 + HG LEU 72 OK 29 83 100 35 3.6-4.0 8970/8972=13...(7) QG2 VAL 73 - HG LEU 72 far 0 100 0 - 5.5-5.7 QD2 LEU 108 - HG LEU 72 far 0 65 0 - 6.7-7.2 QD1 LEU 108 - HG LEU 72 far 0 97 0 - 7.0-7.3 QG2 THR 74 - HG LEU 72 far 0 68 0 - 8.3-8.4 QD2 LEU 95 - HG LEU 39 far 0 41 0 - 9.0-9.5 QD1 LEU 79 - HG LEU 72 far 0 73 0 - 9.5-9.8 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 4.8-5.0 6759/3.0=93, 2148/2.1=90...(20) Violated in 0 structures by 0.00 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 2.2-2.5 6748=89, 2.9/2142=60...(33) H LEU 72 - QD2 LEU 95 far 0 45 0 - 4.3-4.5 Violated in 0 structures by 0.00 A. Peak 2142 from cnoeabs.peaks (3.85, 0.76, 22.25 ppm; 2.79 A increased from 2.62 A): 1 out of 7 assignments used, quality = 0.98: * HA LEU 72 + QD2 LEU 72 OK 98 100 100 98 2.6-2.7 2142=42, 2.9/2141=39...(22) HA MET 68 - QD2 LEU 72 far 0 99 0 - 3.1-3.3 HA MET 68 - QD2 LEU 95 far 0 43 0 - 3.7-3.8 HA LEU 66 - QD2 LEU 95 far 0 26 0 - 4.6-5.1 HA LEU 72 - QD2 LEU 95 far 0 45 0 - 5.6-6.0 HA LEU 66 - QD2 LEU 72 far 0 71 0 - 7.6-7.9 HA ALA 104 - QD2 LEU 95 far 0 42 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 2143 from cnoeabs.peaks (1.17, 0.76, 22.25 ppm; 2.88 A): 2 out of 14 assignments used, quality = 0.64: QD1 LEU 69 + QD2 LEU 95 OK 44 45 100 98 1.9-2.4 8473=53, 9074/2.1=28...(33) * HB2 LEU 72 + QD2 LEU 72 OK 35 100 35 99 3.2-3.2 3.2=74, 3.0/2142=46...(32) HB2 LEU 72 - QD2 LEU 95 far 0 45 0 - 4.3-4.6 QG2 THR 92 - QD2 LEU 95 far 0 40 0 - 4.5-4.8 QD1 LEU 69 - QD2 LEU 72 far 0 100 0 - 4.7-5.0 HG LEU 64 - QD2 LEU 95 far 0 22 0 - 5.0-5.7 HG2 LYS 76 - QD2 LEU 72 far 0 100 0 - 5.5-5.7 QG2 THR 92 - QD2 LEU 72 far 0 96 0 - 6.8-7.1 HB3 LEU 108 - QD2 LEU 95 far 0 32 0 - 7.1-7.7 QD1 LEU 26 - QD2 LEU 95 far 0 39 0 - 7.1-7.4 HG2 LYS 76 - QD2 LEU 95 far 0 45 0 - 7.5-8.0 HG LEU 64 - QD2 LEU 72 far 0 63 0 - 8.8-9.5 QD1 LEU 26 - QD2 LEU 72 far 0 95 0 - 9.3-9.8 HB3 LEU 108 - QD2 LEU 72 far 0 83 0 - 9.6-9.9 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 2.2-2.3 3.2=90, 3.0/2142=53...(29) 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 35 37 100 95 1.9-2.0 2.9/8427=42, 2.9/8428=36...(15) HB3 LEU 72 - QD2 LEU 95 far 2 45 5 - 3.3-3.6 HG LEU 72 - QD2 LEU 95 far 0 27 0 - 3.6-4.0 HB3 MET 68 - QD2 LEU 72 far 0 92 0 - 4.1-4.4 HG2 PRO 57 - QD2 LEU 95 far 0 26 0 - 8.7-9.4 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 11 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 71 73 100 97 2.2-2.3 3.2=50, 3.0/2142=35...(26) HG LEU 95 + QD2 LEU 95 OK 25 25 100 100 2.1-2.1 2.1=100 HB3 LEU 72 - QD2 LEU 95 far 0 27 0 - 3.3-3.6 HG LEU 72 - QD2 LEU 95 far 0 45 0 - 3.6-4.0 HG LEU 95 - QD2 LEU 72 far 0 68 0 - 4.9-5.3 HB3 MET 59 - QD2 LEU 95 far 0 43 0 - 7.0-8.6 HB3 ARG 35 - QD2 LEU 95 far 0 35 0 - 8.7-10.8 HG2 PRO 57 - QD2 LEU 95 far 0 45 0 - 8.7-9.4 HB3 ARG 35 - QD2 LEU 72 far 0 89 0 - 8.7-11.3 HG LEU 39 - QD2 LEU 95 far 0 40 0 - 9.0-9.5 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; 4.48 A increased from 3.98 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 73 + QD2 LEU 72 OK 100 100 100 100 4.2-4.3 3.0/2141=84, 3.6/2142=82...(21) H VAL 73 - QD2 LEU 95 far 0 45 0 - 5.0-5.3 Violated in 0 structures by 0.00 A. Peak 2149 from cnoeabs.peaks (8.57, 0.76, 26.47 ppm; 4.03 A increased from 3.39 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 72 + QD1 LEU 72 OK 100 100 100 100 3.8-3.9 2141/2.1=88, 6747/3.1=72...(34) H LEU 72 - QD1 LEU 108 far 0 89 0 - 8.4-8.7 H LYS 85 - QD1 LEU 108 far 0 86 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 2150 from cnoeabs.peaks (3.85, 0.76, 26.47 ppm; 3.44 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 72 + QD1 LEU 72 OK 100 100 100 100 1.9-2.0 2142/2.1=82, 3.8=75...(29) HA ALA 104 + QD1 LEU 108 OK 33 85 40 99 3.5-4.2 2.1/9196=69, ~9201=33...(14) HA MET 68 - QD1 LEU 72 far 0 99 0 - 5.7-5.9 HA LEU 66 - QD1 LEU 108 far 0 57 0 - 8.3-8.6 HA LEU 72 - QD1 LEU 108 far 0 89 0 - 8.9-9.1 HB2 SER 100 - QD1 LEU 108 far 0 72 0 - 9.0-10.0 HA MET 68 - QD1 LEU 108 far 0 86 0 - 9.7-9.9 HA LEU 66 - QD1 LEU 72 far 0 71 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 2151 from cnoeabs.peaks (1.17, 0.76, 26.47 ppm; 2.90 A): 3 out of 11 assignments used, quality = 1.00: * HB2 LEU 72 + QD1 LEU 72 OK 100 100 100 100 2.4-2.4 3.1=79, 2143/2.1=36...(33) QG2 THR 92 + QD1 LEU 108 OK 80 81 100 99 1.7-1.8 9028=57, 9197/9196=42...(21) HB3 LEU 108 + QD1 LEU 108 OK 67 68 100 99 2.0-2.0 3.2=76, 1.8/3511=62...(16) HG2 LYS 76 - QD1 LEU 72 far 5 100 5 - 3.2-3.6 QD1 LEU 69 - QD1 LEU 108 far 0 89 0 - 3.3-3.7 QD1 LEU 69 - QD1 LEU 72 far 0 100 0 - 5.9-6.1 HB2 LEU 72 - QD1 LEU 108 far 0 89 0 - 6.6-6.9 QG2 THR 92 - QD1 LEU 72 far 0 96 0 - 7.1-7.3 HG LEU 64 - QD1 LEU 108 far 0 50 0 - 7.3-8.0 HG2 LYS 76 - QD1 LEU 108 far 0 89 0 - 8.0-8.5 HB3 LEU 108 - QD1 LEU 72 far 0 83 0 - 9.6-10.0 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 8 assignments used, quality = 1.00: * HB3 LEU 72 + QD1 LEU 72 OK 100 100 100 100 3.2-3.2 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 - 6.7-6.9 HB3 LEU 72 - QD1 LEU 108 far 0 89 0 - 6.9-7.1 HG LEU 72 - QD1 LEU 108 far 0 59 0 - 7.0-7.3 HD3 LYS 86 - QD1 LEU 108 far 0 85 0 - 8.1-10.0 HB3 MET 68 - QD1 LEU 108 far 0 77 0 - 8.2-8.5 HG2 PRO 57 - QD1 LEU 108 far 0 57 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 2153 from cnoeabs.peaks (1.78, 0.76, 26.47 ppm; 2.85 A): 1 out of 9 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 far 0 73 0 - 3.2-3.2 HG LEU 95 - QD1 LEU 108 far 0 54 0 - 5.3-5.5 HB3 MET 59 - QD1 LEU 108 far 0 86 0 - 6.2-6.7 HG LEU 95 - QD1 LEU 72 far 0 68 0 - 6.2-6.6 HB3 LEU 72 - QD1 LEU 108 far 0 59 0 - 6.9-7.1 HG LEU 72 - QD1 LEU 108 far 0 89 0 - 7.0-7.3 HD3 LYS 86 - QD1 LEU 108 far 0 75 0 - 8.1-10.0 HG2 PRO 57 - QD1 LEU 108 far 0 89 0 - 8.5-9.0 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): 1 out of 3 assignments used, quality = 1.00: * H VAL 73 + QD1 LEU 72 OK 100 100 100 100 4.4-4.5 6759/3.1=80, 2148/2.1=78...(22) H ALA 104 - QD1 LEU 108 far 0 89 0 - 5.0-5.5 H VAL 73 - QD1 LEU 108 far 0 89 0 - 7.1-7.3 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 2.7-2.8 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 - 6.1-6.2 HG2 GLU 81 - HA VAL 73 far 0 81 0 - 7.6-8.0 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 2.5-2.5 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 8 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...(20) QG2 THR 74 - HA VAL 73 far 0 63 0 - 4.9-5.0 QD1 LEU 72 - HA VAL 73 far 0 100 0 - 5.0-5.2 QD1 LEU 79 - HA VAL 73 far 0 68 0 - 5.0-5.4 QD2 LEU 72 - HA VAL 73 far 0 99 0 - 6.0-6.0 QD2 LEU 95 - HA VAL 73 far 0 78 0 - 6.6-7.0 QD1 LEU 108 - HA VAL 73 far 0 98 0 - 6.8-7.0 QD2 LEU 108 - HA VAL 73 far 0 71 0 - 6.9-7.4 Violated in 0 structures by 0.00 A. Peak 2163 from cnoeabs.peaks (6.79, 3.19, 65.90 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 76 + HA VAL 73 OK 100 100 100 100 3.7-3.8 6802=100, 8823/8804=60...(16) QE TYR 112 - HA VAL 73 far 0 99 0 - 4.9-5.7 Violated in 0 structures by 0.00 A. Peak 2164 from cnoeabs.peaks (1.46, 3.19, 65.90 ppm; 4.90 A increased from 4.35 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 76 + HA VAL 73 OK 100 100 100 100 4.5-4.8 2249=83, 1.8/2165=74...(12) HG LEU 126 - HA VAL 73 far 0 100 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 2165 from cnoeabs.peaks (1.86, 3.19, 65.90 ppm; 5.16 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 76 + HA VAL 73 OK 100 100 100 100 3.0-3.2 1.8/2164=86...(14) HG LEU 69 - HA VAL 73 far 0 100 0 - 5.7-6.0 HB3 LEU 126 - HA VAL 73 far 0 89 0 - 8.6-9.1 HB3 LYS 85 - HA VAL 73 far 0 100 0 - 9.6-10.7 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 2.3-2.6 2060=100, 6754/6765=98...(11) HA3 GLY 77 - HB VAL 73 far 0 60 0 - 8.7-8.9 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 2.4-2.4 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 - 9.4-10.5 HB3 TYR 117 - HB VAL 73 far 0 63 0 - 9.6-10.1 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): 2 out of 8 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 98 3.3-3.5 6779/6777=58...(13) QD1 LEU 79 - HB VAL 73 far 0 68 0 - 4.5-5.0 QD2 LEU 72 - HB VAL 73 far 0 99 0 - 6.1-6.2 QD2 LEU 95 - HB VAL 73 far 0 78 0 - 6.2-6.7 QD1 LEU 72 - HB VAL 73 far 0 100 0 - 6.3-6.4 QD2 LEU 108 - HB VAL 73 far 0 71 0 - 6.9-7.3 QD1 LEU 108 - HB VAL 73 far 0 98 0 - 7.5-7.7 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 2 assignments used, quality = 1.00: * H THR 74 + HB VAL 73 OK 100 100 100 100 2.7-2.7 4.7=100 H GLY 125 - HB VAL 73 far 0 99 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 2173 from cnoeabs.peaks (8.00, 0.11, 19.31 ppm; 3.83 A increased from 3.61 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + QG1 VAL 73 OK 100 100 100 100 3.7-3.7 6766=92, 2179/2.1=86...(25) Violated in 0 structures by 0.00 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 2.5-2.5 3.2=98, 2161/2.1=64...(29) HB3 TYR 117 - QG1 VAL 73 far 0 63 0 - 7.2-7.7 HD3 ARG 124 - QG1 VAL 73 far 0 65 0 - 7.3-8.5 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 3 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 - 6.5-6.7 HB2 GLU 75 - QG1 VAL 73 far 0 100 0 - 6.6-6.7 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 68 100 81 2.4-2.9 3.1/8591=22, 4.0/8715=21...(16) QG2 THR 74 + QG1 VAL 73 OK 50 63 100 80 2.7-2.8 6779/6778=23...(14) QD1 LEU 72 - QG1 VAL 73 far 0 100 0 - 6.3-6.4 QD2 LEU 108 - QG1 VAL 73 far 0 71 0 - 6.3-6.7 QD1 LEU 108 - QG1 VAL 73 far 0 98 0 - 6.4-6.6 QD2 LEU 72 - QG1 VAL 73 far 0 99 0 - 6.6-6.6 QD2 LEU 95 - QG1 VAL 73 far 0 78 0 - 6.7-7.1 QD1 ILE 136 - QG1 VAL 73 far 0 100 0 - 7.0-7.3 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 3.0-3.1 6778=100, 6777/2.1=79...(23) H GLY 125 - QG1 VAL 73 far 0 99 0 - 7.3-9.5 H ARG 124 - QG1 VAL 73 far 0 98 0 - 8.1-8.6 H ILE 136 - QG1 VAL 73 far 0 100 0 - 9.8-10.0 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 2.3-2.5 6767=76, 6765/2.1=59...(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 - 8.0-8.4 HD3 ARG 124 - QG2 VAL 73 far 0 65 0 - 9.7-10.7 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 - 6.8-6.9 HG2 GLU 81 - QG2 VAL 73 far 0 81 0 - 8.1-8.4 HG2 GLN 111 - QG2 VAL 73 far 0 97 0 - 8.8-9.4 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 2 assignments used, quality = 1.00: * H THR 74 + QG2 VAL 73 OK 100 100 100 100 4.0-4.0 6777/2.1=85, 4.4=83...(20) H GLY 125 - QG2 VAL 73 far 0 99 0 - 9.7-12.0 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 2.9-2.9 3.0=100 H GLY 125 - HA THR 74 far 0 99 0 - 7.4-9.0 H ARG 124 - HA THR 74 far 0 98 0 - 8.2-8.9 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 2.5-2.5 3.0=100 HA ILE 91 - HA THR 74 far 0 93 0 - 9.2-9.7 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 2.3-2.4 3.2=100 QD2 LEU 126 + HA THR 74 OK 68 99 70 98 2.5-4.2 2.1/9493=54...(20) QG2 VAL 73 - HA THR 74 far 0 63 0 - 5.4-5.4 QD1 LEU 79 - HA THR 74 far 0 100 0 - 6.6-7.1 QD1 LEU 72 - HA THR 74 far 0 68 0 - 7.1-7.2 QD2 LEU 72 - HA THR 74 far 0 78 0 - 7.7-7.8 QG1 VAL 80 - HA THR 74 far 0 95 0 - 8.8-9.1 QD2 LEU 95 - HA THR 74 far 0 99 0 - 9.5-9.8 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 1 assignment used, quality = 1.00: * H GLU 75 + HA THR 74 OK 100 100 100 100 3.5-3.5 3.6=100 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 1 assignment used, quality = 1.00: * HA VAL 71 + HB THR 74 OK 100 100 100 100 4.8-5.0 8496/2.1=100...(8) 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 - 7.1-8.1 H ARG 124 - HB THR 74 far 0 98 0 - 7.2-8.0 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 2.5-2.5 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 53 99 55 97 2.7-4.2 2.1/9492=51, ~9493=21...(16) QG2 VAL 73 - HB THR 74 far 0 63 0 - 6.8-6.8 QD1 LEU 72 - HB THR 74 far 0 68 0 - 7.5-7.6 QD2 LEU 72 - HB THR 74 far 0 78 0 - 7.7-7.8 QD1 LEU 79 - HB THR 74 far 0 100 0 - 8.4-8.9 QD2 LEU 95 - HB THR 74 far 0 99 0 - 9.9-10.2 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 1 assignment used, quality = 1.00: * H GLU 75 + HB THR 74 OK 100 100 100 100 3.6-3.7 6792=100, 8628/2.8=88...(13) Violated in 0 structures by 0.00 A. Peak 2196 from cnoeabs.peaks (8.22, 0.78, 22.22 ppm; 2.97 A): 1 out of 12 assignments used, quality = 1.00: * H THR 74 + QG2 THR 74 OK 100 100 100 100 2.3-2.5 6782=94, 8610/3.0=48...(17) H GLY 125 - QD2 LEU 126 far 0 90 0 - 3.9-5.3 H ILE 136 - QG1 VAL 80 far 0 58 0 - 4.3-4.8 H THR 74 - QD2 LEU 126 far 0 92 0 - 5.0-6.5 H GLY 125 - QG2 THR 74 far 0 99 0 - 5.1-6.8 H ARG 124 - QG2 THR 74 far 0 98 0 - 5.2-5.8 H ARG 124 - QD2 LEU 126 far 0 88 0 - 6.1-6.5 H THR 74 - QD1 LEU 79 far 0 88 0 - 6.4-7.0 H ILE 136 - QD1 LEU 79 far 0 87 0 - 6.9-7.3 H THR 74 - QD2 LEU 95 far 0 63 0 - 7.2-7.5 H GLY 125 - QD1 LEU 79 far 0 85 0 - 9.3-12.0 H GLY 125 - QG1 VAL 80 far 0 57 0 - 9.6-11.1 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 10 assignments used, quality = 1.00: * HA THR 74 + QG2 THR 74 OK 100 100 100 100 2.3-2.4 3.2=100 HB3 TYR 112 + QD1 LEU 79 OK 79 84 100 95 2.2-2.8 2.7/9962=37...(16) HA THR 74 + QD2 LEU 126 OK 64 92 70 98 2.5-4.2 9493/2.1=54, 2188=40...(20) HA THR 74 - QD1 LEU 79 far 0 88 0 - 6.6-7.1 HB3 TYR 112 - QG2 THR 74 far 0 98 0 - 7.9-8.2 HD2 PRO 98 - QD2 LEU 95 far 0 41 0 - 7.9-8.5 HB3 TYR 112 - QD2 LEU 95 far 0 59 0 - 8.1-8.9 HA THR 74 - QG1 VAL 80 far 0 60 0 - 8.8-9.1 HB3 TYR 112 - QG1 VAL 80 far 0 56 0 - 9.0-9.9 HA THR 74 - QD2 LEU 95 far 0 63 0 - 9.5-9.8 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 12 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 26 92 30 92 2.7-4.2 9492/2.1=39, 2194=24...(16) HA ILE 91 - QD2 LEU 95 far 0 54 0 - 3.5-3.8 HA LEU 108 - QD1 LEU 79 far 0 86 0 - 5.8-6.1 HA ILE 136 - QG1 VAL 80 far 0 57 0 - 6.1-6.4 HA ILE 136 - QD1 LEU 79 far 0 85 0 - 6.7-7.1 HA LEU 108 - QD2 LEU 95 far 0 61 0 - 6.7-7.5 HA THR 107 - QD1 LEU 79 far 0 87 0 - 7.9-8.1 HA ILE 91 - QD1 LEU 79 far 0 77 0 - 8.0-8.3 HA ILE 91 - QG2 THR 74 far 0 93 0 - 8.2-8.7 HB THR 74 - QD1 LEU 79 far 0 88 0 - 8.4-8.9 HB THR 74 - QD2 LEU 95 far 0 63 0 - 9.9-10.2 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; 4.03 A increased from 3.58 A): 1 out of 7 assignments used, quality = 1.00: * H GLU 75 + QG2 THR 74 OK 100 100 100 100 3.9-4.0 6793=100, 6790/2196=75...(11) H GLU 75 - QD2 LEU 126 far 0 92 0 - 4.9-6.2 H TYR 117 - QD1 LEU 79 far 0 82 0 - 6.9-7.2 H TYR 117 - QG2 THR 74 far 0 97 0 - 7.7-8.1 H GLU 75 - QD2 LEU 95 far 0 63 0 - 7.9-8.1 H GLU 75 - QD1 LEU 79 far 0 88 0 - 8.3-8.7 H GLY 31 - QD2 LEU 95 far 0 57 0 - 9.0-9.9 Violated in 0 structures by 0.00 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 2.8-2.8 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 2.6-2.7 3.0=100 HB VAL 73 - HA GLU 75 far 0 100 0 - 7.7-7.7 HG2 GLU 81 - HA GLU 75 far 0 85 0 - 8.0-8.6 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 2.3-2.3 3.0=99 HB3 ARG 124 - HA GLU 75 far 0 100 0 - 8.6-9.3 HB3 GLU 90 - HA GLU 75 far 0 60 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 2205 from cnoeabs.peaks (2.20, 3.98, 59.14 ppm; 3.63 A increased from 3.42 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 75 + HA GLU 75 OK 100 100 100 100 3.5-3.6 2225=100, 2227/2218=69...(18) Violated in 0 structures by 0.00 A. Peak 2206 from cnoeabs.peaks (2.29, 3.98, 59.14 ppm; 3.37 A): 0 out of 5 assignments used, quality = 0.00: ! HG3 GLU 75 - HA GLU 75 far 0 100 0 - 4.2-4.2 HG2 GLU 120 - HA GLU 75 far 0 97 0 - 8.8-10.3 HG3 GLU 120 - HA GLU 75 far 0 68 0 - 9.3-10.5 HG2 GLU 90 - HA GLU 75 far 0 90 0 - 9.4-11.7 HG3 GLU 81 - HA GLU 75 far 0 100 0 - 9.7-10.1 Violated in 20 structures by 0.82 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 3.4-3.4 3.6=100 QE TYR 112 - HA GLU 75 far 0 99 0 - 9.1-9.6 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 2.7-2.9 2113=76, 2216/1.8=64...(15) HD2 PRO 118 + HG3 PRO 118 OK 52 52 100 100 2.7-2.7 2.3=100 HA MET 68 - HB2 GLU 75 far 0 99 0 - 7.7-8.0 HA3 GLY 50 - HG3 PRO 118 far 0 38 0 - 8.0-10.3 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 2.2-2.2 6795=100, 2217/1.8=51...(17) H TYR 117 - HG3 PRO 118 far 0 65 0 - 4.1-4.3 Violated in 0 structures by 0.00 A. Peak 2210 from cnoeabs.peaks (3.98, 2.12, 28.78 ppm; 3.01 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.6-2.7 3.0=100 HA LYS 114 - HG3 PRO 118 far 0 50 0 - 6.3-7.4 HA MET 113 - HG3 PRO 118 far 0 50 0 - 7.3-7.4 HA3 GLY 94 - HB2 GLU 75 far 0 81 0 - 8.1-8.8 HA LEU 69 - HB2 GLU 75 far 0 83 0 - 8.3-8.5 HA GLU 122 - HG3 PRO 118 far 0 50 0 - 8.8-9.5 HA LYS 48 - HG3 PRO 118 far 0 45 0 - 9.5-10.5 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 - 6.1-9.8 HB3 GLU 90 - HB2 GLU 75 far 0 60 0 - 7.8-9.6 QE MET 113 - HG3 PRO 118 far 0 59 0 - 9.2-9.6 HB3 ARG 124 - HB2 GLU 75 far 0 100 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 2213 from cnoeabs.peaks (2.20, 2.12, 28.78 ppm; 4.11 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.7-2.7 3.0=100 HB2 MET 46 - HG3 PRO 118 poor 12 71 50 35 3.5-7.0 ~11504=13, 1084/3974=12...(7) HB2 MET 113 - HG3 PRO 118 far 0 71 0 - 8.8-9.3 HG2 PRO 129 - HG3 PRO 118 far 0 50 0 - 9.2-10.3 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 7 assignments used, quality = 1.00: * HG3 GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.2-2.2 3.0=100 HG2 GLU 90 - HB2 GLU 75 far 0 90 0 - 7.7-10.7 HG2 GLU 120 - HB2 GLU 75 far 0 97 0 - 9.2-10.9 HB3 MET 113 - HG3 PRO 118 far 0 56 0 - 9.5-9.8 HG2 GLU 120 - HG3 PRO 118 far 0 66 0 - 9.7-10.7 HG3 GLU 120 - HG3 PRO 118 far 0 41 0 - 9.7-10.6 HG3 GLU 120 - HB2 GLU 75 far 0 68 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 2215 from cnoeabs.peaks (6.79, 2.12, 28.78 ppm; 3.96 A increased from 3.72 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 76 + HB2 GLU 75 OK 100 100 100 100 3.8-3.9 6807=100, 6799/6795=81...(11) QE TYR 112 - HB2 GLU 75 far 0 99 0 - 8.3-8.9 QD PHE 67 - HB2 GLU 75 far 0 57 0 - 8.9-9.8 QE TYR 112 - HG3 PRO 118 far 0 68 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 2216 from cnoeabs.peaks (3.85, 1.98, 28.78 ppm; 4.39 A increased from 3.69 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 72 + HB3 GLU 75 OK 100 100 100 100 4.1-4.2 2114=100, 2113/1.8=83...(16) HA MET 68 - HB3 GLU 75 far 0 99 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 2217 from cnoeabs.peaks (8.41, 1.98, 28.78 ppm; 3.61 A increased from 3.04 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 75 + HB3 GLU 75 OK 100 100 100 100 3.5-3.5 6796=98, 6795/1.8=93...(15) Violated in 0 structures by 0.00 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 2.3-2.3 2204=92, 6794/2217=37...(25) HA3 GLY 94 - HB3 GLU 75 far 0 81 0 - 9.1-9.7 HA LEU 69 - HB3 GLU 75 far 0 83 0 - 9.9-10.1 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 - 8.4-8.4 HG2 GLU 81 - HB3 GLU 75 far 0 85 0 - 9.3-10.0 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 2.9-2.9 2227=100, 1.8/2222=67...(17) Violated in 0 structures by 0.00 A. Peak 2222 from cnoeabs.peaks (2.29, 1.98, 28.78 ppm; 2.97 A): 1 out of 2 assignments used, quality = 0.99: * HG3 GLU 75 + HB3 GLU 75 OK 99 100 100 99 2.7-2.7 3.0=99 HG2 GLU 90 - HB3 GLU 75 far 0 90 0 - 8.2-10.8 Violated in 0 structures by 0.00 A. Peak 2223 from cnoeabs.peaks (6.79, 1.98, 28.78 ppm; 4.42 A increased from 3.54 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 76 + HB3 GLU 75 OK 100 100 100 100 4.3-4.3 4.4=100 QE TYR 112 - HB3 GLU 75 far 0 99 0 - 9.8-10.4 Violated in 0 structures by 0.00 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 3.0-3.1 6797=82, 6795/3.0=61...(13) Violated in 0 structures by 0.00 A. Peak 2225 from cnoeabs.peaks (3.98, 2.20, 36.56 ppm; 3.62 A increased from 3.05 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 75 + HG2 GLU 75 OK 100 100 100 100 3.5-3.6 2205=99, 2218/2227=69...(18) HA3 GLY 94 - HG2 GLU 75 far 0 81 0 - 7.9-8.5 HA LEU 69 - HG2 GLU 75 far 0 83 0 - 8.2-8.5 Violated in 0 structures by 0.00 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 2.7-2.7 3.0=100 HB VAL 73 - HG2 GLU 75 far 0 100 0 - 6.7-6.7 HG2 GLU 81 - HG2 GLU 75 far 0 85 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 2227 from cnoeabs.peaks (1.98, 2.20, 36.56 ppm; 2.94 A increased from 2.77 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 75 + HG2 GLU 75 OK 100 100 100 100 2.9-2.9 2221=99, 2222/1.8=66...(17) HB3 GLU 90 - HG2 GLU 75 far 0 60 0 - 5.7-7.6 Violated in 1 structures by 0.00 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 4 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 - 5.8-8.3 HG3 GLU 81 - HG2 GLU 75 far 0 100 0 - 9.3-10.0 HG2 GLU 120 - HG2 GLU 75 far 0 97 0 - 9.8-11.0 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 2.3-2.4 6799/2224=78...(13) QE TYR 112 - HG2 GLU 75 far 0 99 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 2231 from cnoeabs.peaks (8.41, 2.29, 36.56 ppm; 3.67 A increased from 3.27 A): 1 out of 4 assignments used, quality = 1.00: * H GLU 75 + HG3 GLU 75 OK 100 100 100 100 3.4-3.6 6798=99, 2224/1.8=83...(20) H TYR 117 - HG2 GLU 120 far 0 74 0 - 6.6-7.7 H GLU 75 - HG2 GLU 120 far 0 80 0 - 7.2-8.7 H GLU 75 - HG2 GLU 90 far 0 39 0 - 8.1-10.9 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 16 assignments used, quality = 0.52: HB3 SER 127 + HG2 GLU 131 OK 52 64 100 82 2.7-3.0 ~9501=25, ~10288=19...(10) ! HA GLU 75 - HG3 GLU 75 far 0 100 0 - 4.2-4.2 HB2 SER 138 - HG3 GLU 142 far 0 56 0 - 4.3-8.1 HA3 GLY 94 - HG2 GLU 90 far 0 26 0 - 5.3-8.8 HA3 GLY 143 - HG3 GLU 142 far 0 74 0 - 5.7-7.0 HB3 SER 138 - HG3 GLU 142 far 0 56 0 - 5.8-9.5 HA3 GLY 94 - HG3 GLU 75 far 0 81 0 - 6.6-7.3 HB3 SER 127 - HG2 GLU 120 far 0 75 0 - 6.7-8.7 HA MET 113 - HG2 GLU 120 far 0 58 0 - 7.0-8.9 HA LEU 69 - HG2 GLU 90 far 0 27 0 - 7.4-10.9 HA LEU 69 - HG3 GLU 75 far 0 83 0 - 7.8-8.0 HA GLU 122 - HG2 GLU 120 far 0 58 0 - 8.2-9.4 HA GLU 75 - HG2 GLU 120 far 0 80 0 - 8.8-10.3 HA LEU 69 - HG2 GLU 120 far 0 60 0 - 8.8-10.4 HB3 SER 138 - HG2 GLU 131 far 0 50 0 - 9.4-9.8 HA GLU 75 - HG2 GLU 90 far 0 39 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 2233 from cnoeabs.peaks (2.12, 2.29, 36.56 ppm; 2.85 A): 2 out of 14 assignments used, quality = 1.00: * HB2 GLU 75 + HG3 GLU 75 OK 100 100 100 100 2.2-2.2 2214=88, 1.8/2222=62...(21) HB3 GLU 142 + HG3 GLU 142 OK 48 48 100 99 2.7-3.0 3.0=86, 3.0/4836=37...(17) HB VAL 73 - HG2 GLU 120 far 0 80 0 - 4.9-6.1 HB3 GLN 133 - HG2 GLU 131 far 0 45 0 - 6.9-7.1 HB VAL 73 - HG3 GLU 75 far 0 100 0 - 7.1-7.2 HB2 GLN 133 - HG2 GLU 131 far 0 46 0 - 7.3-7.6 HB2 GLU 75 - HG2 GLU 90 far 0 39 0 - 7.7-10.7 HB VAL 73 - HG2 GLU 90 far 0 39 0 - 8.5-11.5 HB2 GLU 75 - HG2 GLU 120 far 0 80 0 - 9.2-10.9 HG2 GLU 81 - HG2 GLU 131 far 0 52 0 - 9.5-9.9 HG2 GLU 81 - HG3 GLU 75 far 0 85 0 - 9.5-10.2 HG3 PRO 118 - HG2 GLU 120 far 0 67 0 - 9.7-10.7 HG2 GLU 81 - HG2 GLU 90 far 0 28 0 - 9.9-11.4 HG2 GLU 81 - HG2 GLU 120 far 0 62 0 - 10.0-10.9 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 2.7-2.7 2222=85, 2227/1.8=62...(24) HB2 GLU 142 + HG3 GLU 142 OK 71 72 100 98 2.3-3.0 3.0=82, 3.0/4836=36...(15) HB3 ARG 124 - HG2 GLU 120 far 4 80 5 - 3.0-4.8 HB3 GLU 90 - HG3 GLU 75 far 0 60 0 - 5.6-7.4 HB3 GLU 75 - HG2 GLU 90 far 0 39 0 - 8.2-10.8 QE MET 113 - HG2 GLU 131 far 0 56 0 - 8.2-8.7 QE MET 113 - HG2 GLU 120 far 0 67 0 - 8.4-10.7 HG3 GLU 122 - HG2 GLU 120 far 0 44 0 - 8.6-11.0 QE MET 59 - HG2 GLU 90 far 0 33 0 - 9.9-12.7 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 HG2 GLU 75 - HG2 GLU 90 far 0 39 0 - 5.8-8.3 HB3 LYS 86 - HG2 GLU 90 far 0 30 0 - 7.9-10.7 HB3 LYS 86 - HG3 GLU 142 far 0 61 0 - 8.2-11.3 HG2 PRO 129 - HG2 GLU 131 far 0 48 0 - 8.6-8.9 HB2 MET 113 - HG2 GLU 120 far 0 80 0 - 9.6-11.7 HG2 GLU 75 - HG2 GLU 120 far 0 80 0 - 9.8-11.0 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; 4.20 A increased from 3.96 A): 1 out of 9 assignments used, quality = 1.00: * H LYS 76 + HG3 GLU 75 OK 100 100 100 100 3.9-4.0 6810=84, 2230/1.8=77...(17) QE TYR 112 - HG2 GLU 120 lone 11 77 90 16 2.9-4.5 9401/10697=14, 11008/9559=2 H LYS 76 - HG2 GLU 90 far 0 39 0 - 7.2-9.3 H LYS 76 - HG2 GLU 120 far 0 80 0 - 8.0-8.9 QE TYR 112 - HG3 GLU 75 far 0 99 0 - 8.7-9.3 QD PHE 67 - HG3 GLU 75 far 0 57 0 - 9.4-10.3 QE TYR 112 - HG2 GLU 90 far 0 37 0 - 9.6-12.9 QE TYR 112 - HG2 GLU 131 far 0 65 0 - 9.9-10.2 HE21 GLN 133 - HG2 GLU 131 far 0 55 0 - 9.9-10.1 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 2.9-2.9 3.0=100 QE TYR 112 - HA LYS 76 far 0 99 0 - 9.7-10.4 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 2.5-2.6 2.9=100 HG LEU 126 - HA LYS 76 far 0 100 0 - 9.8-10.3 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 - 7.2-8.7 HB3 LEU 126 - HA LYS 76 far 0 89 0 - 9.0-10.0 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 2 assignments used, quality = 1.00: * HG2 LYS 76 + HA LYS 76 OK 100 100 100 100 3.0-3.4 2274=79, 1.8/2285=68...(22) HB2 LEU 72 - HA LYS 76 far 0 100 0 - 6.7-6.9 Violated in 0 structures by 0.00 A. Peak 2243 from cnoeabs.peaks (1.53, 4.15, 54.47 ppm; 3.26 A): 1 out of 3 assignments used, quality = 1.00: HD2 LYS 76 + HA LYS 76 OK 100 100 100 100 2.1-2.6 2296=100, 1.8/2245=64...(29) ! HG3 LYS 76 - HA LYS 76 far 0 100 0 - 3.6-3.7 HG3 LYS 85 - HA LYS 76 far 0 99 0 - 6.0-6.7 Violated in 0 structures by 0.00 A. Peak 2244 from cnoeabs.peaks (1.53, 4.15, 54.47 ppm; 3.25 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 76 + HA LYS 76 OK 100 100 100 100 2.1-2.6 2296=100, 1.8/2245=64...(29) HG3 LYS 76 - HA LYS 76 far 0 100 0 - 3.6-3.7 HG3 LYS 85 - HA LYS 76 far 0 97 0 - 6.0-6.7 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 2.0-3.6 2307=97, 1.8/2296=79...(27) HB VAL 82 - HA LYS 76 far 0 71 0 - 7.5-7.9 HG2 LYS 85 - HA LYS 76 far 0 73 0 - 7.6-8.2 Violated in 2 structures by 0.01 A. Peak 2246 from cnoeabs.peaks (2.76, 4.15, 54.47 ppm; 5.24 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 76 + HA LYS 76 OK 100 100 100 100 3.7-4.6 3.0/2296=97, 3.0/2245=95...(28) HE3 LYS 76 + HA LYS 76 OK 100 100 100 100 2.3-4.6 3.0/2296=97, 3.0/2245=95...(26) 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 2 assignments used, quality = 1.00: * HE3 LYS 76 + HA LYS 76 OK 100 100 100 100 2.3-4.6 3.0/2296=97, 3.0/2245=95...(26) HE2 LYS 76 + HA LYS 76 OK 100 100 100 100 3.7-4.6 3.0/2296=97, 3.0/2245=95...(28) 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 3.3-3.5 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 4.5-4.8 2164=100, 2165/1.8=82...(13) HD3 ARG 124 - HB3 LYS 123 far 0 48 0 - 6.0-7.2 Violated in 0 structures by 0.00 A. Peak 2250 from cnoeabs.peaks (6.79, 1.46, 31.92 ppm; 4.07 A): 1 out of 3 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 - HB2 LYS 76 far 0 99 0 - 8.8-9.5 QE TYR 112 - HB3 LYS 123 far 0 80 0 - 9.9-10.7 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 7 assignments used, quality = 1.00: * HA LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.5-2.6 2.9=100 HA GLU 120 - HB3 LYS 123 far 0 77 0 - 5.0-6.0 HA TRP 88 - HB2 LYS 76 far 0 87 0 - 6.7-7.9 HG1 THR 74 - HB2 LYS 76 far 0 87 0 - 7.7-7.9 HA PHE 38 - HB3 LYS 123 far 0 68 0 - 7.8-9.5 HA3 GLY 125 - HB3 LYS 123 far 0 83 0 - 7.9-8.7 HG1 THR 74 - HB3 LYS 123 far 0 66 0 - 9.9-11.3 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 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 0 100 0 - 5.6-7.0 HB3 LEU 126 - HB2 LYS 76 far 0 89 0 - 8.8-9.8 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 3 assignments used, quality = 1.00: * HG2 LYS 76 + HB2 LYS 76 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 72 - HB2 LYS 76 far 0 100 0 - 6.4-6.7 QD1 LEU 69 - HB2 LYS 76 far 0 100 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 2255 from cnoeabs.peaks (1.53, 1.46, 31.92 ppm; 4.11 A): 4 out of 7 assignments used, quality = 1.00: * HG3 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.3-2.4 3.0=100 HD2 LYS 76 + HB2 LYS 76 OK 100 100 100 100 3.3-3.6 3.5=100 HB2 LYS 123 + HB3 LYS 123 OK 77 77 100 100 1.8-1.8 1.8=100 HG3 LYS 85 + HB2 LYS 76 OK 35 99 75 47 4.2-4.7 10049/11145=23...(3) HB2 GLU 122 - HB3 LYS 123 far 0 66 0 - 5.0-7.0 QB ALA 135 - HB2 LYS 76 far 0 100 0 - 9.0-9.4 HB3 LEU 79 - HB2 LYS 76 far 0 76 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 2256 from cnoeabs.peaks (1.53, 1.46, 31.92 ppm; 4.11 A): 4 out of 7 assignments used, quality = 1.00: * HD2 LYS 76 + HB2 LYS 76 OK 100 100 100 100 3.3-3.6 3.5=100 HG3 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.3-2.4 3.0=100 HB2 LYS 123 + HB3 LYS 123 OK 72 72 100 100 1.8-1.8 1.8=100 HG3 LYS 85 + HB2 LYS 76 OK 33 97 75 45 4.2-4.7 10049/11145=22...(3) HB2 GLU 122 - HB3 LYS 123 far 0 59 0 - 5.0-7.0 QB ALA 135 - HB2 LYS 76 far 0 99 0 - 9.0-9.4 HB3 LEU 79 - HB2 LYS 76 far 0 85 0 - 9.5-9.8 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 2.4-3.8 3.5=100 HB VAL 82 - HB2 LYS 76 far 0 71 0 - 5.3-5.6 HG2 LYS 85 - HB2 LYS 76 far 0 73 0 - 5.9-6.4 Violated in 0 structures by 0.00 A. Peak 2258 from cnoeabs.peaks (2.76, 1.46, 31.92 ppm; 6.80 A): 2 out of 7 assignments used, quality = 1.00: * HE2 LYS 76 + HB2 LYS 76 OK 100 100 100 100 3.4-4.7 5.1=100 HE3 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.0-4.8 5.1=100 HB3 TYR 119 - HB3 LYS 123 far 0 54 0 - 7.2-8.0 HB3 ASN 84 - HB2 LYS 76 far 0 76 0 - 8.3-9.2 HB2 ASP 41 - HB3 LYS 123 far 0 73 0 - 8.4-10.4 HB2 PHE 38 - HB3 LYS 123 far 0 44 0 - 8.5-11.4 HB3 TYR 70 - HB3 LYS 123 far 0 44 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 2259 from cnoeabs.peaks (2.76, 1.46, 31.92 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HE3 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.0-4.8 5.1=100 HE2 LYS 76 + HB2 LYS 76 OK 100 100 100 100 3.4-4.7 5.1=100 HB3 TYR 119 - HB3 LYS 123 far 0 63 0 - 7.2-8.0 HB3 ASN 84 - HB2 LYS 76 far 0 85 0 - 8.3-9.2 HB2 ASP 41 - HB3 LYS 123 far 0 78 0 - 8.4-10.4 Violated in 0 structures by 0.00 A. Peak 2261 from cnoeabs.peaks (3.19, 1.86, 31.92 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 73 + HB3 LYS 76 OK 100 100 100 100 3.0-3.2 2165=100, 2164/1.8=100...(14) HG3 MET 46 - HB3 LYS 48 poor 11 42 75 35 6.4-8.1 8197/4.3=19, 10980/1020=18 HG3 MET 46 - HB2 LYS 48 far 0 57 0 - 8.1-8.8 HA VAL 73 - HB3 LYS 85 far 0 69 0 - 9.6-10.7 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 2.3-2.5 4.0=100 QD PHE 67 - HB2 LYS 36 far 0 33 0 - 7.3-7.6 QE TYR 112 - HB3 LYS 76 far 0 99 0 - 7.4-8.1 HD21 ASN 96 - HB2 LYS 93 far 0 65 0 - 8.4-9.8 H LYS 76 - HB3 LYS 85 far 0 69 0 - 9.2-10.6 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 HG1 THR 74 - HB3 LYS 76 far 0 87 0 - 6.1-6.4 HB2 SER 44 - HB3 LYS 48 far 0 66 0 - 6.2-7.9 HB3 SER 44 - HB3 LYS 48 far 0 66 0 - 6.5-7.9 HA TRP 88 - HB3 LYS 76 far 0 87 0 - 6.6-7.5 HB3 SER 44 - HB2 LYS 48 far 0 86 0 - 7.2-8.6 HA LYS 76 - HB3 LYS 85 far 0 69 0 - 7.2-8.7 HB2 SER 44 - HB2 LYS 48 far 0 86 0 - 7.2-9.2 HA TRP 88 - HB3 LYS 85 far 0 54 0 - 8.2-9.9 HA PHE 38 - HB2 LYS 36 far 0 55 0 - 8.4-8.7 HA TRP 88 - HB2 LYS 93 far 0 57 0 - 8.6-8.9 HA LEU 126 - HB3 LYS 76 far 0 100 0 - 9.7-10.7 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 7 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 2.3-3.0 2.9=99, 1141/3.0=37...(30) HG2 LYS 48 + HB3 LYS 48 OK 64 64 100 100 2.2-3.0 2.9=99, 1141/3.0=37...(32) HG3 LYS 86 - HB3 LYS 85 far 0 64 0 - 4.9-7.3 HB2 LYS 76 - HB3 LYS 85 far 0 69 0 - 5.6-7.0 HG LEU 126 - HB3 LYS 76 far 0 100 0 - 9.2-9.5 HB3 LEU 29 - HB2 LYS 36 far 0 35 0 - 9.6-10.7 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 11 assignments used, quality = 1.00: * HG2 LYS 76 + HB3 LYS 76 OK 100 100 100 100 2.3-2.4 3.0=100 HB2 LEU 72 - HB3 LYS 76 far 0 100 0 - 5.2-5.6 QG2 THR 92 - HB2 LYS 93 far 0 68 0 - 6.4-6.5 HB2 LEU 72 - HB2 LYS 93 far 0 73 0 - 6.8-7.7 QD1 LEU 26 - HB2 LYS 36 far 0 58 0 - 7.1-8.8 QD1 LEU 69 - HB2 LYS 93 far 0 73 0 - 7.6-7.9 QD1 LEU 69 - HB3 LYS 76 far 0 100 0 - 7.9-8.3 HG2 LYS 76 - HB3 LYS 85 far 0 69 0 - 8.2-9.5 HG2 LYS 76 - HB2 LYS 93 far 0 73 0 - 8.9-9.8 QG2 THR 92 - HB3 LYS 76 far 0 97 0 - 9.6-9.9 HB3 LEU 108 - HB3 LYS 76 far 0 78 0 - 10.0-10.6 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 15 assignments used, quality = 1.00: * HG3 LYS 76 + HB3 LYS 76 OK 100 100 100 100 2.5-2.6 3.0=100 HD2 LYS 76 + HB3 LYS 76 OK 100 100 100 100 3.6-4.0 3.5=100 HG2 LYS 93 + HB2 LYS 93 OK 73 73 100 100 2.6-2.9 2.9=100 HG3 LYS 85 + HB3 LYS 85 OK 67 67 100 100 2.9-3.0 3.0=100 HG3 LYS 85 - HB3 LYS 76 far 0 99 0 - 5.3-6.1 HG3 LYS 76 - HB3 LYS 85 far 0 69 0 - 6.7-8.0 HG2 LYS 34 - HB2 LYS 36 far 0 36 0 - 7.8-8.5 HB2 LEU 29 - HB2 LYS 36 far 0 69 0 - 7.8-9.1 HD2 LYS 76 - HB3 LYS 85 far 0 68 0 - 8.0-9.1 QB ALA 135 - HB3 LYS 85 far 0 68 0 - 8.0-8.3 HB3 LEU 79 - HB3 LYS 76 far 0 76 0 - 8.4-8.6 HG3 LYS 76 - HB2 LYS 93 far 0 73 0 - 8.7-9.8 QB ALA 135 - HB3 LYS 76 far 0 100 0 - 9.1-9.4 HD2 LYS 76 - HB2 LYS 93 far 0 73 0 - 9.2-10.0 HB2 GLU 122 - HB3 LYS 48 far 0 54 0 - 9.4-13.0 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 14 assignments used, quality = 1.00: * HD2 LYS 76 + HB3 LYS 76 OK 100 100 100 100 3.6-4.0 3.5=100 HG3 LYS 76 + HB3 LYS 76 OK 100 100 100 100 2.5-2.6 3.0=100 HG2 LYS 93 + HB2 LYS 93 OK 73 73 100 100 2.6-2.9 2.9=100 HG3 LYS 85 + HB3 LYS 85 OK 63 63 100 100 2.9-3.0 3.0=100 HG3 LYS 85 - HB3 LYS 76 far 0 97 0 - 5.3-6.1 HG3 LYS 76 - HB3 LYS 85 far 0 68 0 - 6.7-8.0 HB2 LEU 29 - HB2 LYS 36 far 0 67 0 - 7.8-9.1 HD2 LYS 76 - HB3 LYS 85 far 0 69 0 - 8.0-9.1 QB ALA 135 - HB3 LYS 85 far 0 66 0 - 8.0-8.3 HB3 LEU 79 - HB3 LYS 76 far 0 85 0 - 8.4-8.6 HG3 LYS 76 - HB2 LYS 93 far 0 73 0 - 8.7-9.8 QB ALA 135 - HB3 LYS 76 far 0 99 0 - 9.1-9.4 HD2 LYS 76 - HB2 LYS 93 far 0 73 0 - 9.2-10.0 HB2 GLU 122 - HB3 LYS 48 far 0 47 0 - 9.4-13.0 Violated in 0 structures by 0.00 A. Peak 2269 from cnoeabs.peaks (1.34, 1.86, 31.92 ppm; 4.25 A): 2 out of 9 assignments used, quality = 1.00: * HD3 LYS 76 + HB3 LYS 76 OK 100 100 100 100 3.5-4.2 3.5=100 HG2 LYS 85 + HB3 LYS 85 OK 43 43 100 100 2.5-2.8 3.0=100 HB3 ARG 49 - HB3 LYS 48 poor 17 69 25 - 4.4-7.0 HB VAL 82 - HB3 LYS 76 far 0 71 0 - 4.7-5.0 HB3 ARG 49 - HB2 LYS 48 far 0 89 0 - 5.2-6.2 HD3 LYS 76 - HB3 LYS 85 far 0 69 0 - 6.3-8.4 HG2 LYS 85 - HB3 LYS 76 far 0 73 0 - 7.1-7.7 HB VAL 82 - HB3 LYS 85 far 0 42 0 - 7.5-8.4 HD3 LYS 76 - HB2 LYS 93 far 0 73 0 - 7.7-11.3 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 3.0-3.4 4.6=87, 6822/6813=77...(12) H ARG 49 + HB2 LYS 48 OK 55 55 100 100 3.5-4.0 4.3=100 H ARG 49 + HB3 LYS 48 OK 40 40 100 100 2.4-4.3 4.3=100 H ASP 41 - HB2 LYS 36 far 0 54 0 - 7.8-8.4 QD PHE 43 - HB2 LYS 36 far 0 64 0 - 8.7-9.5 H GLY 77 - HB3 LYS 85 far 0 69 0 - 9.0-10.1 QD PHE 43 - HB3 LYS 48 far 0 64 0 - 9.8-10.4 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 4 assignments used, quality = 1.00: * H LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.5-2.9 6814=100, 2284/1.8=72...(36) QD PHE 67 - QD1 LEU 26 far 0 26 0 - 5.6-6.4 QE TYR 112 - HG2 LYS 76 far 0 99 0 - 7.7-8.6 QE TYR 112 - QD1 LEU 26 far 0 55 0 - 8.5-9.2 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 7 assignments used, quality = 1.00: * HA LYS 76 + HG2 LYS 76 OK 100 100 100 100 3.0-3.4 2242=100, 2285/1.8=78...(23) HG1 THR 74 - HG2 LYS 76 far 0 87 0 - 5.8-6.3 HA LEU 64 - QD1 LEU 26 far 0 42 0 - 6.4-7.0 HA TRP 88 - HG2 LYS 76 far 0 87 0 - 6.4-7.3 HA PHE 38 - QD1 LEU 26 far 0 45 0 - 8.1-9.0 HB3 SER 44 - QD1 LEU 26 far 0 55 0 - 9.4-11.5 HB2 SER 44 - QD1 LEU 26 far 0 55 0 - 9.8-10.7 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 4 assignments used, quality = 1.00: * HB2 LYS 76 + HG2 LYS 76 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LEU 66 + QD1 LEU 26 OK 22 55 40 99 3.7-4.3 3.1/9899=52...(17) HB3 LEU 29 - QD1 LEU 26 far 0 28 0 - 6.0-6.9 HB3 LYS 114 - QD1 LEU 26 far 0 42 0 - 9.2-10.4 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 7 assignments used, quality = 1.00: * HB3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.3-2.4 3.0=100 HB2 LYS 36 - QD1 LEU 26 far 0 48 0 - 7.1-8.8 HB3 LYS 85 - HG2 LYS 76 far 0 100 0 - 8.2-9.5 HB3 GLU 28 - QD1 LEU 26 far 0 57 0 - 8.3-9.6 HG LEU 69 - HG2 LYS 76 far 0 100 0 - 8.5-9.1 HG LEU 69 - QD1 LEU 26 far 0 57 0 - 8.8-9.2 HB2 LYS 93 - HG2 LYS 76 far 0 92 0 - 8.9-9.8 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 7 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 99 2.2-2.4 3.0=73, 2296/2242=28...(31) HG3 PRO 57 - QD1 LEU 26 far 0 54 0 - 5.5-7.0 HB2 LEU 29 - QD1 LEU 26 far 0 57 0 - 5.6-6.8 HG3 LYS 85 - HG2 LYS 76 far 0 99 0 - 7.1-7.5 HG2 ARG 55 - QD1 LEU 26 far 0 45 0 - 7.8-9.6 HG3 ARG 55 - QD1 LEU 26 far 0 42 0 - 7.8-9.6 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 7 assignments used, quality = 1.00: * HD2 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.2-2.4 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 - 5.5-7.0 HB2 LEU 29 - QD1 LEU 26 far 0 55 0 - 5.6-6.8 HG3 LYS 85 - HG2 LYS 76 far 0 97 0 - 7.1-7.5 HG2 ARG 55 - QD1 LEU 26 far 0 50 0 - 7.8-9.6 HG3 ARG 55 - QD1 LEU 26 far 0 48 0 - 7.8-9.6 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 3 assignments used, quality = 1.00: * HD3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.4-3.0 3.0=100 HB VAL 82 - HG2 LYS 76 far 0 71 0 - 6.1-6.6 HG2 LYS 85 - HG2 LYS 76 far 0 73 0 - 8.8-9.2 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 11 assignments used, quality = 1.00: * HE2 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.6-3.9 3.9=100 HE3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 3.1-3.9 3.9=100 HB3 PHE 43 - QD1 LEU 26 far 0 51 0 - 6.3-6.8 HB2 PHE 38 - QD1 LEU 26 far 0 28 0 - 7.0-8.8 HB3 ASP 40 - QD1 LEU 26 far 0 57 0 - 7.7-9.0 HB3 TYR 70 - QD1 LEU 26 far 0 28 0 - 7.9-8.5 HB2 ASN 54 - QD1 LEU 26 far 0 55 0 - 8.8-10.6 HE2 LYS 114 - QD1 LEU 26 far 0 57 0 - 8.9-11.2 HB2 ASP 41 - QD1 LEU 26 far 0 49 0 - 9.4-10.6 HG3 GLN 111 - QD1 LEU 26 far 0 38 0 - 9.5-10.7 HB3 TYR 119 - QD1 LEU 26 far 0 35 0 - 9.9-10.6 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 9 assignments used, quality = 1.00: * HE3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 3.1-3.9 3.9=100 HE2 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.6-3.9 3.9=100 HB3 PHE 43 - QD1 LEU 26 far 0 46 0 - 6.3-6.8 HB3 ASP 40 - QD1 LEU 26 far 0 55 0 - 7.7-9.0 HB2 ASN 54 - QD1 LEU 26 far 0 51 0 - 8.8-10.6 HE2 LYS 114 - QD1 LEU 26 far 0 57 0 - 8.9-11.2 HB2 ASP 41 - QD1 LEU 26 far 0 53 0 - 9.4-10.6 HG3 GLN 111 - QD1 LEU 26 far 0 44 0 - 9.5-10.7 HB3 TYR 119 - QD1 LEU 26 far 0 41 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 2284 from cnoeabs.peaks (6.79, 1.53, 24.82 ppm; 4.04 A increased from 3.81 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 76 + HG3 LYS 76 OK 100 100 100 100 3.9-4.1 6814/1.8=88, 6813/3.0=70...(30) HD21 ASN 96 - HG2 LYS 93 far 0 87 0 - 6.2-7.6 QE TYR 112 - HG3 LYS 76 far 0 99 0 - 8.5-9.2 Violated in 2 structures by 0.00 A. Peak 2285 from cnoeabs.peaks (4.15, 1.53, 24.82 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 76 + HG3 LYS 76 OK 100 100 100 100 3.6-3.7 2242/1.8=77, 4.1=74...(24) HA TRP 88 - HG3 LYS 76 far 0 87 0 - 5.2-6.3 HG1 THR 74 - HG3 LYS 76 far 0 87 0 - 7.5-7.7 Violated in 0 structures by 0.00 A. Peak 2286 from cnoeabs.peaks (1.46, 1.53, 24.82 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.3-2.4 3.0=100 HG3 LYS 86 - HG3 LYS 76 far 0 97 0 - 9.9-10.5 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 5 assignments used, quality = 1.00: * HB3 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.5-2.6 3.0=100 HB2 LYS 93 + HG2 LYS 93 OK 84 84 100 100 2.6-2.9 2.9=100 HB3 LYS 85 - HG3 LYS 76 far 0 100 0 - 6.7-8.0 HB2 LYS 93 - HG3 LYS 76 far 0 92 0 - 8.7-9.8 HG LEU 69 - HG3 LYS 76 far 0 100 0 - 8.8-9.3 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 8 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 0 100 0 - 4.4-4.8 QG2 THR 92 - HG2 LYS 93 far 0 91 0 - 6.9-7.3 QD1 LEU 69 - HG3 LYS 76 far 0 100 0 - 7.5-7.9 QG2 THR 92 - HG3 LYS 76 far 0 97 0 - 8.4-8.8 QD1 LEU 69 - HG2 LYS 93 far 0 95 0 - 8.8-9.2 HB2 LEU 72 - HG2 LYS 93 far 0 95 0 - 9.3-10.3 HB3 LEU 108 - HG3 LYS 76 far 0 78 0 - 9.5-10.1 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 4 assignments used, quality = 1.00: * HD3 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.4-2.8 3.0=100 HB VAL 82 - HG3 LYS 76 far 0 71 0 - 5.5-5.8 HG2 LYS 85 - HG3 LYS 76 far 0 73 0 - 7.4-7.9 QB ALA 60 - HG2 LYS 93 far 0 93 0 - 8.8-9.5 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 5 assignments used, quality = 1.00: * HE2 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.1-3.1 3.9=100 HE3 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 75 0 - 6.4-7.1 HE2 LYS 76 - HG2 LYS 93 far 0 95 0 - 9.7-11.4 HB3 ASN 84 - HG3 LYS 76 far 0 76 0 - 9.7-10.8 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 5 assignments used, quality = 1.00: * HE3 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.1-3.6 3.9=100 HE2 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.1-3.1 3.9=100 HB2 ASN 96 - HG2 LYS 93 far 0 66 0 - 6.4-7.1 HE2 LYS 76 - HG2 LYS 93 far 0 95 0 - 9.7-11.4 HB3 ASN 84 - HG3 LYS 76 far 0 85 0 - 9.7-10.8 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 3.1-4.1 3.0/2296=79, 6814/3.0=74...(39) QE TYR 112 - HG3 PRO 57 far 0 75 0 - 9.4-10.0 QE TYR 112 - HD2 LYS 76 far 0 99 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 2296 from cnoeabs.peaks (4.15, 1.53, 27.80 ppm; 3.21 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.1-2.6 2244=97, 2245/1.8=62...(29) HA LEU 64 - HG3 PRO 57 far 0 60 0 - 4.6-5.7 HG1 THR 74 - HD2 LYS 76 far 0 87 0 - 6.7-7.7 HA TRP 88 - HD2 LYS 76 far 0 87 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 2297 from cnoeabs.peaks (1.46, 1.53, 27.80 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 76 + HD2 LYS 76 OK 100 100 100 100 3.3-3.6 3.5=100 HB3 LEU 66 - HG3 PRO 57 far 0 76 0 - 7.1-7.8 HB3 LYS 114 - HG3 PRO 57 far 0 60 0 - 7.4-9.0 Violated in 0 structures by 0.00 A. Peak 2298 from cnoeabs.peaks (1.86, 1.53, 27.80 ppm; 4.07 A increased from 3.83 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 76 + HD2 LYS 76 OK 100 100 100 100 3.6-4.0 3.5=100 HG LEU 69 - HG3 PRO 57 far 0 78 0 - 7.9-8.4 HB3 LYS 85 - HD2 LYS 76 far 0 100 0 - 8.0-9.1 HB2 LYS 93 - HD2 LYS 76 far 0 92 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 2299 from cnoeabs.peaks (1.16, 1.53, 27.80 ppm; 3.18 A): 2 out of 8 assignments used, quality = 1.00: * HG2 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.2-2.4 3.0=100 HG LEU 64 + HG3 PRO 57 OK 44 46 95 100 3.2-3.7 2.1/11012=51, ~9879=36...(28) HB2 LEU 72 - HD2 LYS 76 far 0 100 0 - 5.2-5.7 QD1 LEU 26 - HG3 PRO 57 far 0 67 0 - 5.5-7.0 QD1 LEU 69 - HG3 PRO 57 far 0 78 0 - 6.0-6.5 QG2 THR 92 - HG3 PRO 57 far 0 73 0 - 8.0-8.6 HB3 LEU 108 - HG3 PRO 57 far 0 54 0 - 9.0-9.5 QD1 LEU 69 - HD2 LYS 76 far 0 100 0 - 9.2-9.5 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 - 8.1-8.4 QB ALA 60 - HG3 PRO 57 far 0 76 0 - 8.7-9.1 HG2 LYS 85 - HD2 LYS 76 far 0 73 0 - 8.9-9.3 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 4 assignments used, quality = 1.00: * HE2 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 GLN 111 - HG3 PRO 57 far 0 54 0 - 4.5-5.3 HE2 LYS 114 - HG3 PRO 57 far 0 79 0 - 5.3-9.2 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 4 assignments used, quality = 1.00: * HE3 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.5-3.0 3.0=100 HE2 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLN 111 - HG3 PRO 57 far 0 62 0 - 4.5-5.3 HE2 LYS 114 - HG3 PRO 57 far 0 78 0 - 5.3-9.2 Violated in 0 structures by 0.00 A. Peak 2306 from cnoeabs.peaks (6.79, 1.34, 27.80 ppm; 4.48 A increased from 4.22 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 76 + HD3 LYS 76 OK 100 100 100 100 4.2-4.4 6817=97, 2295/1.8=84...(34) QE TYR 112 - HD3 LYS 76 far 0 99 0 - 9.7-11.0 Violated in 0 structures by 0.00 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 2.0-3.6 2245=100, 2296/1.8=80...(27) HA TRP 88 - HD3 LYS 76 far 0 87 0 - 7.1-8.9 HG1 THR 74 - HD3 LYS 76 far 0 87 0 - 7.5-8.6 Violated in 2 structures by 0.01 A. Peak 2308 from cnoeabs.peaks (1.46, 1.34, 27.80 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.4-3.8 3.5=100 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 3 assignments used, quality = 0.90: * HB3 LYS 76 + HD3 LYS 76 OK 90 100 90 100 3.5-4.2 3.5=100 HB3 LYS 85 - HD3 LYS 76 far 0 100 0 - 6.3-8.4 HB2 LYS 93 - HD3 LYS 76 far 0 92 0 - 7.7-11.3 Violated in 2 structures by 0.04 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 2.4-3.0 3.0=100 HB2 LEU 72 - HD3 LYS 76 far 0 100 0 - 4.5-6.8 QD1 LEU 69 - HD3 LYS 76 far 0 100 0 - 8.5-10.1 QG2 THR 92 - HD3 LYS 76 far 0 97 0 - 9.1-11.0 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 3 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 2.4-2.8 3.0=79, 2285/2245=26...(19) HG3 LYS 85 - HD3 LYS 76 far 0 99 0 - 5.9-8.0 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 3 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 91 100 100 91 2.4-2.8 3.0=60, 2285/2245=21...(17) HG3 LYS 85 - HD3 LYS 76 far 0 97 0 - 5.9-8.0 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 3 assignments used, quality = 1.00: * HE2 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ASN 84 - HD3 LYS 76 far 0 76 0 - 9.9-12.8 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 3 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 2.3-3.0 3.0=100 HB3 ASN 84 - HD3 LYS 76 far 0 85 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 2318 from cnoeabs.peaks (4.15, 2.76, 41.80 ppm; 5.79 A): 5 out of 9 assignments used, quality = 1.00: * HA LYS 76 + HE2 LYS 76 OK 100 100 100 100 3.7-4.6 2296/3.0=100...(28) HA LYS 76 + HE3 LYS 76 OK 99 99 100 100 2.3-4.6 2296/3.0=100...(26) HB2 SER 44 + HB2 ASP 41 OK 76 77 100 98 5.0-5.8 895/3.0=70, 10730/3.8=68...(8) HA PHE 38 + HB2 ASP 41 OK 62 65 100 96 2.9-4.5 6290/3.8=76, 797/1.8=49...(5) HA TRP 88 + HE3 LYS 76 OK 21 85 35 71 5.6-7.9 8991/11059=40...(5) HA TRP 88 - HE2 LYS 76 far 9 87 10 - 5.7-7.2 HB3 SER 44 - HB2 ASP 41 far 4 77 5 - 5.8-7.6 HG1 THR 74 - HE2 LYS 76 far 0 87 0 - 7.9-9.4 HG1 THR 74 - HE3 LYS 76 far 0 85 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 2319 from cnoeabs.peaks (1.46, 2.76, 41.80 ppm; 3.58 A): 2 out of 7 assignments used, quality = 0.89: HB3 LYS 114 + HE2 LYS 114 OK 79 79 100 100 2.0-3.2 1.8/3811=65, 3.0/3738=49...(19) HB2 LYS 76 + HE3 LYS 76 OK 50 99 50 100 2.0-4.8 5.1=35, 3.0/2332=25...(40) ! HB2 LYS 76 - HE2 LYS 76 far 10 100 10 - 3.4-4.7 HB3 LYS 123 - HB2 ASP 41 far 0 78 0 - 8.4-10.4 HG3 LYS 86 - HE3 LYS 76 far 0 96 0 - 9.3-11.6 HG2 LYS 48 - HB2 ASP 41 far 0 75 0 - 9.5-12.6 HB3 LEU 66 - HE2 LYS 114 far 0 95 0 - 9.8-12.3 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 8 assignments used, quality = 1.00: * HB3 LYS 76 + HE2 LYS 76 OK 100 100 100 100 4.5-5.1 5.1=100 HB3 LYS 76 + HE3 LYS 76 OK 99 99 100 100 3.5-5.5 5.1=100 HB3 LYS 85 + HE3 LYS 76 OK 72 99 80 91 5.8-7.9 3.0/8864=76...(4) HB3 LYS 85 - HE2 LYS 76 far 15 100 15 - 6.4-8.9 HB2 LYS 93 - HE2 LYS 76 lone 1 92 25 2 6.9-8.8 HB2 LYS 93 - HE3 LYS 76 far 0 90 0 - 7.6-10.3 HB2 LYS 36 - HB2 ASP 41 far 0 68 0 - 9.3-10.1 HG LEU 69 - HE2 LYS 76 far 0 100 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 2321 from cnoeabs.peaks (1.16, 2.76, 41.80 ppm; 4.19 A): 3 out of 13 assignments used, quality = 1.00: * HG2 LYS 76 + HE2 LYS 76 OK 100 100 100 100 2.6-3.9 3.9=100 HG2 LYS 76 + HE3 LYS 76 OK 99 99 100 100 3.1-3.9 3.9=100 HB2 LEU 72 + HE2 LYS 76 OK 33 100 55 60 3.9-6.5 8537/11720=27...(5) HB2 LEU 72 - HE3 LYS 76 far 0 99 0 - 5.0-7.0 QD1 LEU 69 - HE2 LYS 76 far 0 100 0 - 7.8-9.8 HG LEU 64 - HE2 LYS 114 far 0 63 0 - 7.8-11.8 QD1 LEU 69 - HE3 LYS 76 far 0 99 0 - 8.2-10.0 QG2 THR 92 - HE2 LYS 76 far 0 97 0 - 8.4-9.7 QG2 THR 92 - HE3 LYS 76 far 0 96 0 - 8.4-10.4 QD1 LEU 69 - HE2 LYS 114 far 0 97 0 - 8.9-12.0 QD1 LEU 26 - HE2 LYS 114 far 0 86 0 - 8.9-11.2 QD1 LEU 26 - HB2 ASP 41 far 0 68 0 - 9.4-10.6 HB3 LEU 108 - HE2 LYS 114 far 0 72 0 - 9.9-13.6 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 11 assignments used, quality = 1.00: HD2 LYS 76 + HE2 LYS 76 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 76 + HE3 LYS 76 OK 99 99 100 100 2.5-3.0 3.0=100 * HG3 LYS 76 + HE2 LYS 76 OK 99 100 100 99 2.1-3.1 3.9=75, 2312/3.0=35...(16) HG3 LYS 76 + HE3 LYS 76 OK 98 99 100 99 2.1-3.6 3.9=75, 2312/3.0=35...(16) HG3 PRO 57 - HE2 LYS 114 far 0 93 0 - 5.3-9.2 HG3 LYS 85 - HE3 LYS 76 far 0 98 0 - 5.3-8.1 HG3 ARG 55 - HE2 LYS 114 far 0 79 0 - 5.5-10.9 HG2 ARG 55 - HE2 LYS 114 far 0 83 0 - 5.7-10.5 HG3 LYS 85 - HE2 LYS 76 far 0 99 0 - 6.5-8.5 HB2 LYS 123 - HB2 ASP 41 far 0 74 0 - 8.8-10.8 HG2 LYS 93 - HE2 LYS 76 far 0 100 0 - 9.7-11.4 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 11 assignments used, quality = 1.00: * HD2 LYS 76 + HE2 LYS 76 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 76 + HE3 LYS 76 OK 99 99 100 100 2.5-3.0 3.0=100 HG3 LYS 76 + HE2 LYS 76 OK 98 100 100 99 2.1-3.1 3.9=74, 2312/3.0=35...(16) HG3 LYS 76 + HE3 LYS 76 OK 98 99 100 99 2.1-3.6 3.9=74, 2312/3.0=35...(16) HG3 PRO 57 - HE2 LYS 114 far 0 89 0 - 5.3-9.2 HG3 LYS 85 - HE3 LYS 76 far 0 95 0 - 5.3-8.1 HG3 ARG 55 - HE2 LYS 114 far 0 86 0 - 5.5-10.9 HG2 ARG 55 - HE2 LYS 114 far 0 89 0 - 5.7-10.5 HG3 LYS 85 - HE2 LYS 76 far 0 97 0 - 6.5-8.5 HB2 LYS 123 - HB2 ASP 41 far 0 68 0 - 8.8-10.8 HG2 LYS 93 - HE2 LYS 76 far 0 100 0 - 9.7-11.4 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 6 assignments used, quality = 1.00: * HD3 LYS 76 + HE2 LYS 76 OK 100 100 100 100 2.3-3.0 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 71 0 - 6.8-9.5 HB VAL 82 - HE3 LYS 76 far 0 69 0 - 7.2-9.2 HB VAL 82 - HE2 LYS 76 far 0 71 0 - 7.4-8.6 HG2 LYS 85 - HE2 LYS 76 far 0 73 0 - 7.9-10.1 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): 4 out of 9 assignments used, quality = 1.00: * HA LYS 76 + HE3 LYS 76 OK 100 100 100 100 2.3-4.6 2296/3.0=99, 2245/3.0=98...(26) HA LYS 76 + HE2 LYS 76 OK 99 99 100 100 3.7-4.6 2296/3.0=99, 2245/3.0=98...(28) HB2 SER 44 + HB2 ASP 41 OK 87 88 100 98 5.0-5.8 895/3.0=69, 10730/3.8=66...(8) HA PHE 38 + HB2 ASP 41 OK 73 76 100 95 2.9-4.5 6290/3.8=74, 796=50...(5) HA TRP 88 - HE3 LYS 76 poor 15 87 25 70 5.6-7.9 8991/11059=39...(5) HA TRP 88 - HE2 LYS 76 far 8 85 10 - 5.7-7.2 HB3 SER 44 - HB2 ASP 41 far 4 88 5 - 5.8-7.6 HG1 THR 74 - HE2 LYS 76 far 0 85 0 - 7.9-9.4 HG1 THR 74 - HE3 LYS 76 far 0 87 0 - 8.7-10.0 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 = 0.98: * HB2 LYS 76 + HE3 LYS 76 OK 85 100 85 100 2.0-4.8 5.1=44, 3.0/2332=29...(40) HB3 LYS 114 + HE2 LYS 114 OK 78 78 100 100 2.0-3.2 1.8/3811=74, 3.0/3738=57...(19) HB2 LYS 76 + HE2 LYS 76 OK 30 99 30 100 3.4-4.7 5.1=44, 3.0/2332=29...(40) HB3 LYS 123 - HB2 ASP 41 far 0 89 0 - 8.4-10.4 HG3 LYS 86 - HE3 LYS 76 far 0 97 0 - 9.3-11.6 HG2 LYS 48 - HB2 ASP 41 far 0 87 0 - 9.5-12.6 HB3 LEU 66 - HE2 LYS 114 far 0 94 0 - 9.8-12.3 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 8 assignments used, quality = 1.00: * HB3 LYS 76 + HE3 LYS 76 OK 100 100 100 100 3.5-5.5 5.1=100 HB3 LYS 76 + HE2 LYS 76 OK 99 99 100 100 4.5-5.1 5.1=100 HB3 LYS 85 + HE3 LYS 76 OK 73 100 80 91 5.8-7.9 3.0/8864=75...(4) HB3 LYS 85 - HE2 LYS 76 far 15 99 15 - 6.4-8.9 HB2 LYS 93 - HE2 LYS 76 lone 1 90 25 2 6.9-8.8 HB2 LYS 93 - HE3 LYS 76 far 0 92 0 - 7.6-10.3 HB2 LYS 36 - HB2 ASP 41 far 0 80 0 - 9.3-10.1 HG LEU 69 - HE2 LYS 76 far 0 99 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 2332 from cnoeabs.peaks (1.16, 2.76, 41.80 ppm; 4.45 A): 3 out of 13 assignments used, quality = 1.00: * HG2 LYS 76 + HE3 LYS 76 OK 100 100 100 100 3.1-3.9 3.9=100 HG2 LYS 76 + HE2 LYS 76 OK 99 99 100 100 2.6-3.9 3.9=100 HB2 LEU 72 + HE2 LYS 76 OK 42 99 65 65 3.9-6.5 8537/11720=30...(5) HB2 LEU 72 - HE3 LYS 76 far 0 100 0 - 5.0-7.0 QD1 LEU 69 - HE2 LYS 76 far 0 99 0 - 7.8-9.8 HG LEU 64 - HE2 LYS 114 far 0 62 0 - 7.8-11.8 QD1 LEU 69 - HE3 LYS 76 far 0 100 0 - 8.2-10.0 QG2 THR 92 - HE2 LYS 76 far 0 96 0 - 8.4-9.7 QG2 THR 92 - HE3 LYS 76 far 0 97 0 - 8.4-10.4 QD1 LEU 69 - HE2 LYS 114 far 0 96 0 - 8.9-12.0 QD1 LEU 26 - HE2 LYS 114 far 0 85 0 - 8.9-11.2 QD1 LEU 26 - HB2 ASP 41 far 0 80 0 - 9.4-10.6 HB3 LEU 108 - HE2 LYS 114 far 0 71 0 - 9.9-13.6 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 11 assignments used, quality = 1.00: HD2 LYS 76 + HE3 LYS 76 OK 100 100 100 100 2.5-3.0 3.0=100 * HG3 LYS 76 + HE3 LYS 76 OK 100 100 100 100 2.1-3.6 3.9=89, 2312/3.0=38...(16) HG3 LYS 76 + HE2 LYS 76 OK 99 99 100 100 2.1-3.1 3.9=89, 2312/3.0=38...(16) HD2 LYS 76 + HE2 LYS 76 OK 99 99 100 100 2.3-3.0 3.0=100 HG3 PRO 57 - HE2 LYS 114 far 0 93 0 - 5.3-9.2 HG3 LYS 85 - HE3 LYS 76 far 0 99 0 - 5.3-8.1 HG3 ARG 55 - HE2 LYS 114 far 0 78 0 - 5.5-10.9 HG2 ARG 55 - HE2 LYS 114 far 0 82 0 - 5.7-10.5 HG3 LYS 85 - HE2 LYS 76 far 0 98 0 - 6.5-8.5 HB2 LYS 123 - HB2 ASP 41 far 0 85 0 - 8.8-10.8 HG2 LYS 93 - HE2 LYS 76 far 0 99 0 - 9.7-11.4 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 11 assignments used, quality = 1.00: * HD2 LYS 76 + HE3 LYS 76 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 LYS 76 + HE3 LYS 76 OK 99 100 100 100 2.1-3.6 3.9=88, 2312/3.0=38...(16) HD2 LYS 76 + HE2 LYS 76 OK 99 99 100 100 2.3-3.0 3.0=100 HG3 LYS 76 + HE2 LYS 76 OK 99 99 100 100 2.1-3.1 3.9=88, 2312/3.0=38...(16) HG3 PRO 57 - HE2 LYS 114 far 0 88 0 - 5.3-9.2 HG3 LYS 85 - HE3 LYS 76 far 0 97 0 - 5.3-8.1 HG3 ARG 55 - HE2 LYS 114 far 0 85 0 - 5.5-10.9 HG2 ARG 55 - HE2 LYS 114 far 0 88 0 - 5.7-10.5 HG3 LYS 85 - HE2 LYS 76 far 0 95 0 - 6.5-8.5 HB2 LYS 123 - HB2 ASP 41 far 0 80 0 - 8.8-10.8 HG2 LYS 93 - HE2 LYS 76 far 0 99 0 - 9.7-11.4 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 6 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 2.3-3.0 3.0=100 HG2 LYS 85 - HE3 LYS 76 far 0 73 0 - 6.8-9.5 HB VAL 82 - HE3 LYS 76 far 0 71 0 - 7.2-9.2 HB VAL 82 - HE2 LYS 76 far 0 69 0 - 7.4-8.6 HG2 LYS 85 - HE2 LYS 76 far 0 71 0 - 7.9-10.1 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 2.5-2.6 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 1 assignment used, quality = 1.00: * HA3 GLY 77 + HA2 GLY 77 OK 100 100 100 100 1.8-1.8 1.8=100 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 3.2-3.3 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 2.9-3.0 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 3.2-3.3 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 2.5-3.0 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 2.4-2.8 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 2.8-2.8 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 6 assignments used, quality = 1.00: * HB2 LEU 79 + HA LEU 79 OK 100 100 100 100 2.4-2.4 3.0=100 HG3 ARG 109 - HA LEU 79 far 0 89 0 - 6.6-8.4 HB2 LEU 126 - HA LEU 79 far 0 65 0 - 6.8-8.2 HB2 LEU 87 - HA LEU 79 far 0 83 0 - 7.0-10.3 HD2 LYS 85 - HA LEU 79 far 0 60 0 - 9.2-10.9 HD3 LYS 85 - HA LEU 79 far 0 81 0 - 9.5-10.9 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 9 assignments used, quality = 1.00: * HB3 LEU 79 + HA LEU 79 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 ARG 109 - HA LEU 79 far 0 95 0 - 5.5-7.4 QB ALA 135 - HA LEU 79 far 0 65 0 - 6.5-6.8 HG3 ARG 109 - HA LEU 79 far 0 60 0 - 6.6-8.4 HB2 LEU 126 - HA LEU 79 far 0 85 0 - 6.8-8.2 HG3 LYS 76 - HA LEU 79 far 0 76 0 - 7.4-7.7 HD2 LYS 85 - HA LEU 79 far 0 89 0 - 9.2-10.9 HD2 LYS 76 - HA LEU 79 far 0 85 0 - 9.4-10.0 HD3 LYS 85 - HA LEU 79 far 0 71 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 2359 from cnoeabs.peaks (1.31, 3.12, 58.71 ppm; 5.02 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 79 + HA LEU 79 OK 100 100 100 100 3.2-3.3 3.7=100 HG12 ILE 83 - HA LEU 79 far 0 100 0 - 5.4-5.8 HG LEU 87 - HA LEU 79 far 0 99 0 - 8.4-8.6 HG2 LYS 85 - HA LEU 79 far 0 95 0 - 9.1-9.3 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 3.8-3.9 3.8=100 QD1 LEU 126 - HA LEU 79 far 0 87 0 - 5.2-5.6 QD2 LEU 64 - HA LEU 79 far 0 96 0 - 9.1-9.7 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 = 1.00: * QD1 LEU 79 + HA LEU 79 OK 100 100 100 100 2.0-2.2 2398=100, 8616/10006=28...(15) QG2 VAL 73 + HA LEU 79 OK 64 68 100 94 3.1-3.4 2.1/8715=60, ~8713=25...(13) QG2 THR 74 - HA LEU 79 far 0 100 0 - 5.4-5.7 QG1 VAL 80 - HA LEU 79 far 0 92 0 - 6.1-6.2 QD1 ILE 136 - HA LEU 79 far 0 71 0 - 6.5-6.7 QD2 LEU 126 - HA LEU 79 far 0 98 0 - 6.9-7.8 QD1 LEU 72 - HA LEU 79 far 0 73 0 - 8.9-9.2 QD2 LEU 95 - HA LEU 79 far 0 100 0 - 9.2-9.7 QD2 LEU 72 - HA LEU 79 far 0 83 0 - 9.5-9.7 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 3.8-3.9 6884=100, 6896/10006=76...(12) 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 3.1-3.3 2.1/10006=75...(11) HB2 ARG 109 - HA LEU 79 far 0 98 0 - 6.2-8.5 HG LEU 132 - HA LEU 79 far 0 99 0 - 7.9-8.1 HD3 LYS 76 - HA LEU 79 far 0 71 0 - 9.3-9.7 HB2 LEU 69 - HA LEU 79 far 0 96 0 - 9.4-9.6 Violated in 0 structures by 0.00 A. Peak 2366 from cnoeabs.peaks (3.12, 1.59, 41.06 ppm; 5.00 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 79 + HB2 LEU 79 OK 100 100 100 100 2.4-2.4 3.0=100 HA VAL 80 - HB2 LEU 79 far 0 97 0 - 5.6-5.6 HB3 ASN 96 - HB2 LEU 97 far 0 66 0 - 6.1-6.5 HD2 ARG 109 - HB2 LEU 79 far 0 97 0 - 6.5-7.5 HB2 TYR 70 - HB2 LEU 79 far 0 73 0 - 6.7-9.0 HA ALA 105 - HB2 LEU 97 far 0 63 0 - 8.5-9.2 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 8 assignments used, quality = 1.00: * HB3 LEU 79 + HB2 LEU 79 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 109 - HB2 LEU 79 far 0 95 0 - 5.7-7.3 HB2 LEU 126 - HB2 LEU 79 far 0 85 0 - 6.5-8.5 HG3 ARG 109 - HB2 LEU 79 far 0 60 0 - 7.1-8.7 QB ALA 135 - HB2 LEU 79 far 0 65 0 - 7.2-7.5 HG2 LYS 93 - HB2 LEU 97 far 0 49 0 - 7.7-8.6 HG3 ARG 124 - HB2 LEU 79 far 0 65 0 - 9.4-10.7 HG3 LYS 76 - HB2 LEU 79 far 0 76 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 2369 from cnoeabs.peaks (1.31, 1.59, 41.06 ppm; 5.69 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 79 + HB2 LEU 79 OK 100 100 100 100 3.0-3.0 3.0=100 QB ALA 104 + HB2 LEU 97 OK 35 41 100 84 4.1-4.9 10129/10130=54...(6) HG12 ILE 83 - HB2 LEU 79 far 0 100 0 - 6.5-7.0 Violated in 0 structures by 0.00 A. Peak 2370 from cnoeabs.peaks (0.62, 1.59, 41.06 ppm; 4.75 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 79 + HB2 LEU 79 OK 100 100 100 100 2.2-2.3 3.1=100 QD1 LEU 126 - HB2 LEU 79 poor 20 87 30 75 4.8-5.6 6850/3.6=74, 2402/2371=4 QD2 LEU 64 - HB2 LEU 97 far 0 67 0 - 6.6-7.6 QD2 LEU 64 - HB2 LEU 79 far 0 96 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 2371 from cnoeabs.peaks (0.78, 1.59, 41.06 ppm; 5.04 A): 3 out of 10 assignments used, quality = 1.00: * QD1 LEU 79 + HB2 LEU 79 OK 100 100 100 100 2.3-2.4 3.1=100 QG2 VAL 73 + HB2 LEU 79 OK 68 68 100 100 4.1-4.3 ~8591=71, ~8591=67...(18) QG2 THR 74 + HB2 LEU 79 OK 26 100 65 39 5.1-5.5 6851/3.6=35, 2402/2370=5 QD1 ILE 136 - HB2 LEU 79 far 0 71 0 - 6.4-6.6 QD2 LEU 95 - HB2 LEU 97 far 0 73 0 - 6.5-6.7 QG1 VAL 80 - HB2 LEU 79 far 0 92 0 - 6.6-6.7 QD2 LEU 126 - HB2 LEU 79 far 0 98 0 - 7.0-8.1 QD2 LEU 72 - HB2 LEU 97 far 0 55 0 - 9.5-9.9 QG2 VAL 73 - HB2 LEU 97 far 0 43 0 - 9.7-10.1 QD2 LEU 95 - HB2 LEU 79 far 0 100 0 - 9.7-10.3 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 7 assignments used, quality = 1.00: * HA LEU 79 + HB3 LEU 79 OK 100 100 100 100 3.0-3.0 3.0=100 HA VAL 80 + HB3 LEU 79 OK 96 97 100 100 4.2-4.3 8744/3.0=79, 3.2/8753=56...(15) HD2 ARG 109 - HB3 LEU 79 far 0 97 0 - 6.6-7.2 HA LEU 79 - HB2 LEU 126 far 0 48 0 - 6.8-8.2 HA VAL 80 - HB2 LEU 126 far 0 43 0 - 7.8-8.7 HB2 TYR 70 - HB3 LEU 79 far 0 73 0 - 8.2-10.5 HB2 TYR 70 - HB2 LEU 126 far 0 29 0 - 9.5-12.6 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 9 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 0 65 0 - 5.8-7.7 HB2 LEU 79 - HB2 LEU 126 far 0 48 0 - 6.5-8.5 HG3 ARG 124 - HB2 LEU 126 far 0 35 0 - 6.6-7.5 HG3 ARG 109 - HB3 LEU 79 far 0 89 0 - 6.9-8.8 HD2 LYS 85 - HB2 LEU 126 far 0 23 0 - 9.1-12.0 HD3 LYS 85 - HB2 LEU 126 far 0 33 0 - 9.6-11.6 HB2 LEU 87 - HB3 LEU 79 far 0 83 0 - 9.8-12.9 HG3 ARG 124 - HB3 LEU 79 far 0 85 0 - 9.9-11.0 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 3 assignments used, quality = 1.00: * HG LEU 79 + HB3 LEU 79 OK 100 100 100 100 2.4-2.5 3.0=100 HG12 ILE 83 + HB3 LEU 79 OK 100 100 100 100 6.4-6.6 ~8736=59, ~8736=52...(18) HG LEU 79 - HB2 LEU 126 far 0 48 0 - 8.0-9.6 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 4 assignments used, quality = 1.00: * QD2 LEU 79 + HB3 LEU 79 OK 100 100 100 100 2.3-2.4 3.1=100 QD1 LEU 126 + HB3 LEU 79 OK 81 87 100 93 4.8-5.5 6850/3.6=84, 10249/8591=53 QD1 LEU 126 + HB2 LEU 126 OK 36 36 100 100 1.9-2.8 3.1=100 QD2 LEU 79 - HB2 LEU 126 far 0 48 0 - 7.1-8.8 Violated in 0 structures by 0.00 A. Peak 2379 from cnoeabs.peaks (0.78, 1.55, 41.06 ppm; 5.28 A): 4 out of 12 assignments used, quality = 1.00: * QD1 LEU 79 + HB3 LEU 79 OK 100 100 100 100 3.2-3.2 3.1=100 QG1 VAL 80 + HB3 LEU 79 OK 91 92 100 99 5.3-5.4 2419/4.1=65, 8760/3.0=61...(11) QG2 VAL 73 + HB3 LEU 79 OK 61 68 90 100 5.4-5.6 2.1/8591=90, ~8715=68...(17) QD2 LEU 126 + HB2 LEU 126 OK 45 45 100 100 1.9-3.1 3.1=100 QG2 THR 74 - HB2 LEU 126 poor 17 48 35 - 4.8-5.9 QD1 ILE 136 - HB3 LEU 79 far 11 71 15 - 5.5-5.8 QG2 THR 74 - HB3 LEU 79 far 0 100 0 - 5.9-6.2 QG1 VAL 80 - HB2 LEU 126 far 0 40 0 - 6.4-7.1 QD2 LEU 126 - HB3 LEU 79 far 0 98 0 - 7.0-7.8 QD1 LEU 79 - HB2 LEU 126 far 0 48 0 - 7.6-8.9 QG2 VAL 73 - HB2 LEU 126 far 0 26 0 - 8.0-9.2 QD1 ILE 136 - HB2 LEU 126 far 0 28 0 - 9.8-10.9 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 11 assignments used, quality = 1.00: * HA LEU 79 + HG LEU 79 OK 100 100 100 100 3.2-3.3 3.7=100 HA VAL 80 + HG LEU 79 OK 97 97 100 100 3.3-3.6 8744=94, ~6860=80...(17) HD2 ARG 109 + HG LEU 79 OK 96 97 100 100 4.3-5.1 2390/2.1=49...(22) HB2 TRP 17 - HG13 ILE 58 far 5 30 15 - 5.4-11.8 HA VAL 80 - HG2 LYS 85 far 0 53 0 - 7.7-8.1 HA LEU 79 - HG LEU 87 far 0 85 0 - 8.4-8.6 HA ALA 105 - HG LEU 87 far 0 72 0 - 8.7-9.6 HA VAL 80 - HG LEU 87 far 0 78 0 - 8.9-10.7 HA LEU 79 - HG2 LYS 85 far 0 58 0 - 9.1-9.3 HB2 TYR 70 - HG LEU 79 far 0 73 0 - 9.7-11.8 HA ALA 105 - HG LEU 79 far 0 92 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 2383 from cnoeabs.peaks (1.59, 1.31, 26.38 ppm; 4.88 A): 5 out of 13 assignments used, quality = 1.00: * HB2 LEU 79 + HG LEU 79 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 ARG 109 + HG LEU 79 OK 79 89 90 99 4.5-6.4 ~2400=35, 10677/2.1=34...(21) HB2 LEU 87 + HG LEU 87 OK 64 64 100 100 2.5-3.0 3.0=100 HD3 LYS 85 + HG2 LYS 85 OK 40 40 100 100 2.2-3.0 3.0=100 HD2 LYS 85 + HG2 LYS 85 OK 28 28 100 100 2.3-3.0 3.0=100 HD3 LYS 85 - HG LEU 87 far 6 62 10 - 3.3-7.2 HD2 LYS 85 - HG LEU 87 far 4 44 10 - 4.1-6.9 HB2 LEU 87 - HG2 LYS 85 far 0 42 0 - 5.5-6.8 HD2 LYS 61 - HG13 ILE 58 far 0 65 0 - 7.0-10.5 HB3 LEU 64 - HG13 ILE 58 far 0 45 0 - 7.5-8.0 HD3 LYS 61 - HG13 ILE 58 far 0 65 0 - 7.8-10.7 HB2 LEU 126 - HG LEU 79 far 0 65 0 - 8.0-9.6 HB2 LEU 87 - HG LEU 79 far 0 83 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 2384 from cnoeabs.peaks (1.55, 1.31, 26.38 ppm; 4.11 A): 5 out of 17 assignments used, quality = 1.00: * HB3 LEU 79 + HG LEU 79 OK 100 100 100 100 2.4-2.5 3.0=100 HG2 ARG 109 + HG LEU 79 OK 86 95 95 96 3.4-5.3 2400/2.1=40, 2392/2.1=36...(21) HG3 LYS 76 + HG LEU 87 OK 52 57 90 100 2.3-4.7 ~9944=53, ~8665=41...(25) HD2 LYS 85 + HG2 LYS 85 OK 46 46 100 100 2.3-3.0 3.0=100 HD3 LYS 85 + HG2 LYS 85 OK 34 34 100 100 2.2-3.0 3.0=100 HD3 LYS 85 - HG LEU 87 far 5 53 10 - 3.3-7.2 HD2 LYS 85 - HG LEU 87 far 3 69 5 - 4.1-6.9 HG3 ARG 109 - HG LEU 79 far 0 60 0 - 4.5-6.4 HD2 LYS 76 - HG LEU 87 far 0 65 0 - 4.5-6.7 QB ALA 135 - HG LEU 79 far 0 65 0 - 5.0-5.3 HG2 ARG 55 - HG13 ILE 58 far 0 63 0 - 5.6-10.2 HG3 ARG 55 - HG13 ILE 58 far 0 64 0 - 6.2-9.8 QB ALA 135 - HG2 LYS 85 far 0 31 0 - 6.2-6.6 HG3 LYS 76 - HG2 LYS 85 far 0 37 0 - 7.4-7.9 QB ALA 135 - HG LEU 87 far 0 49 0 - 7.8-10.0 HB2 LEU 126 - HG LEU 79 far 0 85 0 - 8.0-9.6 HD2 LYS 76 - HG2 LYS 85 far 0 43 0 - 8.9-9.3 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 7 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 - 6.2-7.3 QD1 LEU 126 - HG LEU 79 far 0 87 0 - 6.7-7.4 QD2 LEU 64 - HG13 ILE 58 far 0 58 0 - 8.3-8.6 QD1 LEU 126 - HG2 LYS 85 far 0 45 0 - 9.3-10.1 QD1 LEU 126 - HG LEU 87 far 0 67 0 - 9.4-9.9 QD2 LEU 64 - HG LEU 79 far 0 96 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 2387 from cnoeabs.peaks (0.78, 1.31, 26.38 ppm; 4.57 A): 2 out of 19 assignments used, quality = 1.00: * QD1 LEU 79 + HG LEU 79 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 136 + HG LEU 79 OK 50 71 100 71 3.9-4.2 9595/10979=56...(8) QG1 VAL 80 - HG LEU 79 far 0 92 0 - 4.9-5.2 QG2 VAL 73 - HG LEU 79 far 0 68 0 - 5.3-5.6 QD1 LEU 72 - HG LEU 87 far 0 55 0 - 5.7-8.2 QG2 VAL 73 - HG LEU 87 far 0 51 0 - 6.0-7.3 QG1 VAL 80 - HG2 LYS 85 far 0 49 0 - 6.3-6.6 QG2 THR 74 - HG LEU 79 far 0 100 0 - 7.5-7.8 QD2 LEU 72 - HG LEU 87 far 0 64 0 - 7.9-10.3 QD1 LEU 79 - HG LEU 87 far 0 85 0 - 8.0-8.3 QG1 VAL 80 - HG LEU 87 far 0 72 0 - 8.3-10.3 QD2 LEU 95 - HG LEU 87 far 0 84 0 - 8.7-11.2 QD2 LEU 126 - HG LEU 79 far 0 98 0 - 8.8-9.5 QD1 LEU 79 - HG2 LYS 85 far 0 58 0 - 8.8-9.2 QG2 VAL 73 - HG2 LYS 85 far 0 33 0 - 9.1-9.4 QD2 LEU 126 - HG2 LYS 85 far 0 55 0 - 9.4-9.9 QG2 THR 74 - HG LEU 87 far 0 84 0 - 9.5-10.5 QD1 ILE 136 - HG2 LYS 85 far 0 34 0 - 9.7-10.0 QD2 LEU 126 - HG LEU 87 far 0 80 0 - 9.7-10.4 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 4.2-4.2 4.9=92, ~2398=62...(9) Violated in 0 structures by 0.00 A. Peak 2390 from cnoeabs.peaks (3.12, 0.62, 26.93 ppm; 4.25 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 79 + QD2 LEU 79 OK 100 100 100 100 3.8-3.9 3.8=100 HD2 ARG 109 + QD2 LEU 79 OK 94 97 100 98 3.2-4.2 9338/8735=34...(20) HA VAL 80 - QD2 LEU 79 far 0 97 0 - 4.5-4.7 HB2 TYR 70 - QD2 LEU 79 far 0 73 0 - 7.1-8.9 HA ALA 105 - QD2 LEU 79 far 0 92 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 2391 from cnoeabs.peaks (1.59, 0.62, 26.93 ppm; 4.12 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 79 + QD2 LEU 79 OK 100 100 100 100 2.2-2.3 3.1=100 HG3 ARG 109 - QD2 LEU 79 far 0 89 0 - 4.6-5.5 HB2 LEU 126 - QD2 LEU 79 far 0 65 0 - 7.1-8.8 HG LEU 108 - QD2 LEU 79 far 0 96 0 - 8.9-9.4 HB2 LEU 87 - QD2 LEU 79 far 0 83 0 - 9.3-11.9 HG3 ARG 124 - QD2 LEU 79 far 0 85 0 - 9.7-10.7 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 7 assignments used, quality = 1.00: * HB3 LEU 79 + QD2 LEU 79 OK 100 100 100 100 2.3-2.4 3.1=100 HG2 ARG 109 + QD2 LEU 79 OK 93 95 100 99 3.2-4.1 2400/2.1=40...(28) HG3 ARG 109 - QD2 LEU 79 far 0 60 0 - 4.6-5.5 QB ALA 135 - QD2 LEU 79 far 0 65 0 - 5.5-5.8 HB2 LEU 126 - QD2 LEU 79 far 0 85 0 - 7.1-8.8 HG3 ARG 124 - QD2 LEU 79 far 0 65 0 - 9.7-10.7 HG3 LYS 76 - QD2 LEU 79 far 0 76 0 - 9.9-10.1 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 2 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 - 4.9-5.1 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 7 assignments used, quality = 1.00: * QD1 LEU 79 + QD2 LEU 79 OK 100 100 100 100 1.9-2.0 2.1=100 QD1 ILE 136 - QD2 LEU 79 far 0 71 0 - 3.7-4.0 QG2 VAL 73 - QD2 LEU 79 far 0 68 0 - 4.8-4.9 QG1 VAL 80 - QD2 LEU 79 far 0 92 0 - 5.3-5.6 QG2 THR 74 - QD2 LEU 79 far 0 100 0 - 6.0-6.4 QD2 LEU 126 - QD2 LEU 79 far 0 98 0 - 7.7-8.4 QD2 LEU 95 - QD2 LEU 79 far 0 100 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 2397 from cnoeabs.peaks (8.82, 0.78, 22.56 ppm; 4.20 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 79 + QD1 LEU 79 OK 100 100 100 100 4.0-4.1 4.2=98, 2.8/2398=82...(8) H LEU 79 + QG2 THR 74 OK 80 88 100 91 4.1-4.4 6851=48, 3.6/8705=40...(8) H LEU 79 - QD2 LEU 126 far 0 56 0 - 5.1-6.0 Violated in 0 structures by 0.00 A. Peak 2398 from cnoeabs.peaks (3.12, 0.78, 22.56 ppm; 3.19 A): 1 out of 16 assignments used, quality = 0.93: * HA LEU 79 + QD1 LEU 79 OK 93 100 100 93 2.0-2.2 2361=58, 10006/8616=23...(14) HB2 TYR 70 - QG2 THR 74 far 6 58 10 - 3.1-4.5 HD2 ARG 109 - QD1 LEU 79 far 5 97 5 - 3.2-4.4 HA VAL 80 - QD1 LEU 79 far 0 97 0 - 4.2-4.6 HA LEU 79 - QG2 THR 74 far 0 88 0 - 5.4-5.7 HB3 ASN 96 - QD2 LEU 95 far 0 89 0 - 5.8-6.2 HB2 TYR 70 - QD2 LEU 95 far 0 67 0 - 6.5-7.9 HA ALA 105 - QD1 LEU 79 far 0 92 0 - 6.7-7.2 HB2 TYR 70 - QD1 LEU 79 far 0 73 0 - 6.8-8.6 HA LEU 79 - QD2 LEU 126 far 0 56 0 - 6.9-7.8 HB2 TYR 70 - QD2 LEU 126 far 0 34 0 - 7.3-10.0 HA VAL 80 - QD2 LEU 126 far 0 50 0 - 8.5-8.9 HA ALA 105 - QD2 LEU 95 far 0 86 0 - 8.5-8.9 HA VAL 80 - QG2 THR 74 far 0 82 0 - 8.7-9.0 HB3 PHE 106 - QD1 LEU 79 far 0 100 0 - 9.0-9.5 HA LEU 79 - QD2 LEU 95 far 0 97 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 2399 from cnoeabs.peaks (1.59, 0.78, 22.56 ppm; 3.49 A): 4 out of 24 assignments used, quality = 1.00: * HB2 LEU 79 + QD1 LEU 79 OK 100 100 100 100 2.3-2.4 3.1=100 HG3 ARG 124 + QG2 THR 74 OK 37 69 60 90 3.2-4.4 3.0/9481=44...(8) HB2 LEU 126 + QD2 LEU 126 OK 30 30 100 100 1.9-3.1 3.1=100 HG3 ARG 109 + QD1 LEU 79 OK 29 89 35 95 3.5-4.8 3.9/9271=37, 10677=23...(21) HG3 ARG 124 - QD2 LEU 126 far 0 41 0 - 4.2-5.1 HB2 LEU 126 - QG2 THR 74 far 0 51 0 - 4.8-5.9 HB2 LEU 79 - QG2 THR 74 far 0 88 0 - 5.1-5.5 HB3 LEU 64 - QD2 LEU 95 far 0 74 0 - 6.1-7.1 HB2 LEU 97 - QD2 LEU 95 far 0 92 0 - 6.5-6.7 HB2 LEU 66 - QD2 LEU 95 far 0 65 0 - 6.5-6.9 HG LEU 108 - QD2 LEU 95 far 0 90 0 - 6.7-7.3 HB2 LEU 87 - QD1 LEU 79 far 0 83 0 - 6.9-9.6 HB2 LEU 79 - QD2 LEU 126 far 0 56 0 - 7.0-8.1 HG LEU 108 - QD1 LEU 79 far 0 96 0 - 7.0-7.4 HB2 LEU 126 - QD1 LEU 79 far 0 65 0 - 7.6-8.9 HD2 LYS 85 - QD2 LEU 126 far 0 27 0 - 8.1-10.1 HD3 LYS 85 - QD2 LEU 126 far 0 38 0 - 8.4-10.1 HB2 LEU 87 - QD2 LEU 95 far 0 76 0 - 8.9-11.3 HB2 LEU 87 - QG2 THR 74 far 0 67 0 - 9.0-11.7 HB2 LEU 66 - QG2 THR 74 far 0 56 0 - 9.4-9.9 HD2 LYS 85 - QD1 LEU 79 far 0 60 0 - 9.4-10.5 HD3 LYS 85 - QD1 LEU 79 far 0 81 0 - 9.5-10.7 HB2 LEU 79 - QD2 LEU 95 far 0 97 0 - 9.7-10.3 HB2 LEU 87 - QD2 LEU 126 far 0 40 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 2400 from cnoeabs.peaks (1.55, 0.78, 22.56 ppm; 3.50 A): 4 out of 30 assignments used, quality = 1.00: * HB3 LEU 79 + QD1 LEU 79 OK 100 100 100 100 3.2-3.2 3.1=100 HG2 ARG 109 + QD1 LEU 79 OK 91 95 100 96 2.3-3.8 3.9/9271=37, 2392/2.1=28...(24) HB2 LEU 126 + QD2 LEU 126 OK 41 41 100 100 1.9-3.1 3.1=100 HG3 ARG 124 + QG2 THR 74 OK 27 51 60 88 3.2-4.4 3.0/9481=45...(8) HG3 ARG 109 - QD1 LEU 79 poor 20 60 35 93 3.5-4.8 3.9/9271=37, 2.8/8784=23...(21) HG3 ARG 124 - QD2 LEU 126 far 0 30 0 - 4.2-5.1 HB2 LEU 126 - QG2 THR 74 far 0 69 0 - 4.8-5.9 QB ALA 135 - QD1 LEU 79 far 0 65 0 - 5.2-5.5 HB3 LEU 79 - QG2 THR 74 far 0 88 0 - 5.9-6.2 HB2 LEU 29 - QD2 LEU 95 far 0 62 0 - 6.4-7.2 HB2 LEU 66 - QD2 LEU 95 far 0 74 0 - 6.5-6.9 HG2 LYS 93 - QD2 LEU 95 far 0 69 0 - 7.0-7.2 HB3 LEU 79 - QD2 LEU 126 far 0 56 0 - 7.0-7.8 HG3 LYS 76 - QD1 LEU 79 far 0 76 0 - 7.6-7.9 HD2 LYS 76 - QG2 THR 74 far 0 69 0 - 7.6-8.4 HB2 LEU 126 - QD1 LEU 79 far 0 85 0 - 7.6-8.9 HG3 LYS 76 - QG2 THR 74 far 0 60 0 - 7.6-7.8 HD2 LYS 76 - QD2 LEU 126 far 0 41 0 - 7.7-8.5 HG3 LYS 76 - QD2 LEU 95 far 0 69 0 - 7.9-8.5 HG3 LYS 76 - QD2 LEU 126 far 0 35 0 - 8.0-8.9 HD2 LYS 85 - QD2 LEU 126 far 0 44 0 - 8.1-10.1 HD3 LYS 85 - QD2 LEU 126 far 0 32 0 - 8.4-10.1 HD2 LYS 76 - QD2 LEU 95 far 0 78 0 - 8.8-9.3 QB ALA 135 - QD2 LEU 126 far 0 30 0 - 9.0-9.3 HB2 LEU 66 - QG2 THR 74 far 0 65 0 - 9.4-9.9 HD2 LYS 85 - QD1 LEU 79 far 0 89 0 - 9.4-10.5 HD3 LYS 85 - QD1 LEU 79 far 0 71 0 - 9.5-10.7 QB ALA 135 - QG2 THR 74 far 0 51 0 - 9.5-9.9 HD2 LYS 76 - QD1 LEU 79 far 0 85 0 - 9.6-10.1 HG2 ARG 109 - QG2 THR 74 far 0 79 0 - 9.7-11.2 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 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 84 100 95 88 3.0-3.6 4.4/9937=17, 11153=15...(20) QB ALA 104 - QD2 LEU 95 far 0 60 0 - 7.2-7.6 HG LEU 79 - QG2 THR 74 far 0 88 0 - 7.5-7.8 HG LEU 87 - QD1 LEU 79 far 0 99 0 - 8.0-8.3 QB ALA 104 - QD1 LEU 79 far 0 65 0 - 8.5-8.9 HG LEU 87 - QD2 LEU 95 far 0 94 0 - 8.7-11.2 HG LEU 79 - QD2 LEU 126 far 0 56 0 - 8.8-9.5 HG2 LYS 85 - QD1 LEU 79 far 0 95 0 - 8.8-9.2 HG2 LYS 85 - QD2 LEU 126 far 0 48 0 - 9.4-9.9 HG LEU 87 - QG2 THR 74 far 0 85 0 - 9.5-10.5 HG LEU 87 - QD2 LEU 126 far 0 53 0 - 9.7-10.4 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 1.9-2.0 2.1=100 QD1 LEU 126 + QG2 THR 74 OK 65 71 100 93 1.9-2.4 4304=37, 9492/2.1=27...(24) QD1 LEU 126 + QD2 LEU 126 OK 42 42 100 100 1.9-2.0 2.1=100 QD2 LEU 64 - QD2 LEU 95 far 0 90 0 - 4.9-5.5 QD1 LEU 126 - QD1 LEU 79 far 0 87 0 - 5.8-6.4 QD2 LEU 79 - QG2 THR 74 far 0 88 0 - 6.0-6.4 QD2 LEU 64 - QD1 LEU 79 far 0 96 0 - 6.4-6.9 QD2 LEU 79 - QD2 LEU 126 far 0 56 0 - 7.7-8.4 QD1 ILE 56 - QD2 LEU 95 far 0 72 0 - 8.1-8.9 QD2 LEU 64 - QG2 THR 74 far 0 80 0 - 9.0-9.4 QD2 LEU 79 - QD2 LEU 95 far 0 97 0 - 9.1-9.7 QD1 LEU 126 - QD2 LEU 95 far 0 80 0 - 9.4-9.9 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 2.8-2.8 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 - 7.5-8.5 HD3 LYS 86 - HA VAL 80 far 0 89 0 - 8.9-10.0 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 2.3-2.4 3.2=100 QD1 LEU 79 - HA VAL 80 far 0 92 0 - 4.2-4.6 QD2 LEU 126 - HA VAL 80 far 0 99 0 - 8.5-8.9 QG2 THR 74 - HA VAL 80 far 0 95 0 - 8.7-9.0 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 2.4-2.4 2426=100, 6865/2.8=48...(13) QG2 ILE 136 - HA VAL 80 far 0 97 0 - 7.1-7.3 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 3.6-3.6 3.6=100 H ARG 109 - HA VAL 80 far 0 93 0 - 9.2-9.8 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 3.6-3.7 6914/8742=74...(17) HD22 ASN 139 - HA VAL 80 far 0 100 0 - 7.3-7.6 H ASN 139 - HA VAL 80 far 0 65 0 - 8.9-9.2 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 2.7-2.9 2505=71, 3.2/8742=60...(17) HB2 GLU 81 - HA VAL 80 far 0 93 0 - 5.6-5.8 HB3 GLU 81 - HA VAL 80 far 0 68 0 - 5.9-6.2 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 2.6-2.7 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): 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 97 0 - 5.9-6.0 HB2 TYR 70 - HB3 MET 68 far 0 81 0 - 7.0-8.9 HB3 ASN 96 - HB3 MET 68 far 0 60 0 - 7.1-8.1 HD2 ARG 145 - HB2 ARG 141 far 0 78 0 - 8.9-17.8 HD2 ARG 109 - HB VAL 80 far 0 78 0 - 9.0-9.5 HD3 ARG 145 - HB2 ARG 141 far 0 80 0 - 9.5-16.5 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): 2 out of 7 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 67 71 100 95 1.9-2.0 8430/1.8=46...(16) QD1 LEU 95 - HB3 MET 68 far 0 69 0 - 3.6-4.1 QD1 LEU 79 - HB VAL 80 far 0 92 0 - 6.0-6.3 QD2 LEU 126 - HB VAL 80 far 0 99 0 - 6.7-7.1 QG2 THR 74 - HB VAL 80 far 0 95 0 - 8.1-8.4 QG2 THR 74 - HB3 MET 68 far 0 81 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 2417 from cnoeabs.peaks (0.89, 1.82, 30.54 ppm; 3.69 A): 1 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 far 0 67 0 - 4.4-4.9 QD1 LEU 97 - HB3 MET 68 far 0 81 0 - 6.0-6.6 QG2 ILE 136 - HB2 ARG 141 far 0 91 0 - 6.8-8.6 HB2 LEU 64 - HB3 MET 68 far 0 58 0 - 6.9-8.5 QG2 ILE 56 - HB3 MET 68 far 0 51 0 - 8.1-8.8 QG1 VAL 63 - HB3 MET 68 far 0 81 0 - 8.2-8.9 QG2 ILE 136 - HB VAL 80 far 0 97 0 - 9.4-9.6 QD1 ILE 101 - HB3 MET 68 far 0 87 0 - 9.5-9.9 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 2 assignments used, quality = 1.00: * H GLU 81 + HB VAL 80 OK 100 100 100 100 2.4-2.5 6873=100, 6874/2.1=82...(11) H ASP 30 - HB3 MET 68 far 0 65 0 - 6.9-8.0 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...(15) H VAL 80 - QD2 LEU 126 far 0 93 0 - 6.5-7.0 H VAL 80 - QG2 THR 74 far 0 60 0 - 6.6-6.9 H LYS 123 - QG2 THR 74 far 0 32 0 - 6.9-7.4 H LYS 123 - QD2 LEU 126 far 0 55 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 2420 from cnoeabs.peaks (3.13, 0.80, 21.79 ppm; 3.23 A): 1 out of 9 assignments used, quality = 1.00: * HA VAL 80 + QG1 VAL 80 OK 100 100 100 100 2.3-2.4 3.2=100 HB2 TYR 70 - QG2 THR 74 far 5 52 10 - 3.1-4.5 HA LEU 79 - QG2 THR 74 far 0 54 0 - 5.4-5.7 HA LEU 79 - QG1 VAL 80 far 0 97 0 - 6.1-6.2 HA LEU 79 - QD2 LEU 126 far 0 86 0 - 6.9-7.8 HD2 ARG 109 - QG1 VAL 80 far 0 78 0 - 7.0-7.6 HB2 TYR 70 - QD2 LEU 126 far 0 84 0 - 7.3-10.0 HA VAL 80 - QD2 LEU 126 far 0 93 0 - 8.5-8.9 HA VAL 80 - QG2 THR 74 far 0 60 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 2421 from cnoeabs.peaks (1.82, 0.80, 21.79 ppm; 2.79 A): 2 out of 13 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 32 65 50 98 2.0-3.2 3.1=70, 1.8/4308=61...(10) HB2 ARG 124 - QG2 THR 74 far 0 48 0 - 3.3-3.9 HB2 ARG 124 - QD2 LEU 126 far 0 79 0 - 4.5-5.3 HB3 LEU 126 - QG2 THR 74 far 0 38 0 - 4.6-5.5 HB3 LEU 72 - QG2 THR 74 far 0 56 0 - 6.4-6.6 HB3 LEU 126 - QG1 VAL 80 far 0 76 0 - 6.4-7.1 HB VAL 80 - QD2 LEU 126 far 0 93 0 - 6.7-7.1 HB VAL 80 - QG2 THR 74 far 0 60 0 - 8.1-8.4 HD3 LYS 86 - QG1 VAL 80 far 0 89 0 - 8.2-9.3 HB3 MET 68 - QG2 THR 74 far 0 58 0 - 9.0-9.2 HB3 LEU 72 - QD2 LEU 126 far 0 89 0 - 9.1-10.5 HD3 LYS 34 - QG2 THR 74 far 0 35 0 - 9.9-11.6 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 2.0-2.1 2.1=100 QG2 VAL 80 - QD2 LEU 126 far 0 93 0 - 6.4-6.7 QG2 ILE 136 - QG1 VAL 80 far 0 97 0 - 6.6-6.9 QG2 VAL 80 - QG2 THR 74 far 0 60 0 - 6.9-7.2 HB3 LEU 42 - QG2 THR 74 far 0 35 0 - 9.6-10.3 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 3.4-3.6 6874=100, 6873/2.1=67...(12) H GLU 81 - QD2 LEU 126 far 0 93 0 - 5.9-6.2 H GLU 81 - QG2 THR 74 far 0 60 0 - 7.1-7.3 H ARG 109 - QG1 VAL 80 far 0 93 0 - 9.9-10.5 Violated in 0 structures by 0.00 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 1.9-2.1 6865=100, 2.8/2426=64...(13) 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 2.4-2.4 2409=92, 2.8/6865=46...(12) HA LEU 79 - QG2 VAL 80 far 0 97 0 - 4.9-5.0 HD2 ARG 109 - QG2 VAL 80 far 0 78 0 - 6.3-6.5 HB2 TYR 70 - QG2 VAL 80 far 0 95 0 - 9.8-11.8 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 - 4.8-5.8 HB2 ARG 124 - QG2 VAL 80 far 0 90 0 - 8.3-8.8 HD3 LYS 86 - QG2 VAL 80 far 0 89 0 - 9.8-10.8 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 2.0-2.1 2.1=100 QD1 LEU 79 - QG2 VAL 80 far 0 92 0 - 4.5-4.8 QD2 LEU 126 - QG2 VAL 80 far 0 99 0 - 6.4-6.7 QG2 THR 74 - QG2 VAL 80 far 0 95 0 - 6.9-7.2 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 3.6-3.7 6875=100, 6874/2.1=87...(13) H ARG 109 - QG2 VAL 80 far 0 93 0 - 9.4-9.9 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 - 6.5-6.8 QD PHE 43 - HA GLU 37 far 0 71 0 - 7.7-8.3 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): 2 out of 5 assignments used, quality = 1.00: * HB2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.5-2.8 3.0=100 HB3 GLU 81 + HA GLU 81 OK 96 96 100 100 2.9-3.0 3.0=100 HD2 LYS 36 - HA GLU 37 far 4 90 5 - 2.8-6.4 HB ILE 83 - HA GLU 81 far 0 93 0 - 5.3-5.5 HB3 ARG 35 - HA GLU 37 far 0 50 0 - 7.2-8.4 Violated in 0 structures by 0.00 A. Peak 2434 from cnoeabs.peaks (1.73, 4.02, 58.92 ppm; 3.55 A): 2 out of 6 assignments used, quality = 1.00: * HB3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 GLU 81 + HA GLU 81 OK 96 96 100 100 2.5-2.8 3.0=100 HD2 LYS 36 - HA GLU 37 far 5 91 5 - 2.8-6.4 HB ILE 83 - HA GLU 81 far 0 68 0 - 5.3-5.5 HB2 LYS 85 - HA GLU 81 far 0 65 0 - 5.7-6.5 HD2 LYS 86 - HA GLU 81 far 0 68 0 - 7.4-8.4 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 1 assignment used, quality = 1.00: * HG2 GLU 81 + HA GLU 81 OK 100 100 100 100 3.3-3.5 3.7=86, 1.8/2436=73...(14) Violated in 0 structures by 0.00 A. Peak 2436 from cnoeabs.peaks (2.29, 4.02, 58.92 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.0-2.3 3.7=85, 1.8/2435=72...(13) HG2 GLU 131 - HA GLU 81 far 0 95 0 - 6.9-7.1 HG2 GLU 120 - HA GLU 81 far 0 96 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 2437 from cnoeabs.peaks (7.63, 4.02, 58.92 ppm; 3.79 A increased from 3.56 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 82 + HA GLU 81 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 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 3.5-3.7 6919=100, 6930/2439=62...(15) H LYS 34 - HA GLU 37 far 0 91 0 - 7.4-7.9 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 2.6-2.8 2553=85, 1.8/2561=63...(10) HB2 PHE 38 - HA GLU 37 far 0 83 0 - 5.6-6.1 HB2 PHE 43 - HA GLU 37 far 0 50 0 - 8.5-9.1 HB2 ASP 32 - HA GLU 37 far 0 67 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 2440 from cnoeabs.peaks (2.78, 4.02, 58.92 ppm; 3.97 A): 1 out of 6 assignments used, quality = 0.50: HB3 ASP 40 + HA GLU 37 OK 50 55 100 92 2.5-3.2 1.8/877=63, 4.4/6289=31...(10) ! HB3 ASN 84 - HA GLU 81 far 15 100 15 - 4.0-4.4 HB2 ASP 41 - HA GLU 37 poor 14 88 30 52 3.9-4.9 3.8/6289=35, 796/4.9=20, 3810=6 HB3 ASP 41 - HA GLU 37 far 0 75 0 - 5.0-6.3 HE3 LYS 76 - HA GLU 81 far 0 85 0 - 8.0-11.1 HE2 LYS 76 - HA GLU 81 far 0 76 0 - 9.5-11.1 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 8 assignments used, quality = 1.00: * H GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.1-2.3 4.0=90, 2462/3.0=49...(18) H GLU 81 + HB3 GLU 81 OK 87 87 100 100 2.8-3.2 4.0=90, 2462/3.0=49...(17) H ARG 35 + HD2 LYS 36 OK 43 73 80 74 3.3-6.3 6194/6207=45...(6) H ARG 109 + HB3 ARG 109 OK 33 33 100 100 2.2-2.7 4.0=90, 7292/1.8=77...(13) H ASP 30 - HD2 LYS 36 far 0 67 0 - 7.5-11.0 QD PHE 43 - HD2 LYS 36 far 0 71 0 - 8.7-10.8 H GLU 81 - HB3 ARG 109 far 0 39 0 - 9.5-11.1 QD TYR 115 - HB3 ARG 109 far 0 23 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 2442 from cnoeabs.peaks (4.02, 1.74, 29.11 ppm; 4.00 A): 2 out of 7 assignments used, quality = 1.00: * HA GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.5-2.8 3.0=100 HA GLU 81 + HB3 GLU 81 OK 87 87 100 100 2.9-3.0 3.0=100 HA GLU 37 - HD2 LYS 36 far 9 92 10 - 2.8-6.4 HB THR 107 - HB3 ARG 109 far 0 39 0 - 6.7-7.4 HB2 SER 103 - HB3 ARG 109 far 0 36 0 - 7.6-8.9 HA MET 113 - HB3 ARG 109 far 0 24 0 - 7.8-8.2 HA LYS 114 - HB3 ARG 109 far 0 24 0 - 9.5-11.1 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 9 assignments used, quality = 1.00: * HG2 GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.3-2.8 3.0=100 HG2 GLU 81 + HB3 GLU 81 OK 87 87 100 100 2.2-2.6 3.0=100 HB VAL 73 - HB3 GLU 81 far 0 64 0 - 7.7-8.0 HB VAL 73 - HB2 GLU 81 far 0 81 0 - 8.2-8.9 HG LEU 29 - HD2 LYS 36 far 0 77 0 - 8.3-10.8 HG2 GLN 111 - HB3 ARG 109 far 0 35 0 - 8.5-9.4 HB2 GLU 75 - HB3 GLU 81 far 0 68 0 - 9.2-9.4 HB VAL 73 - HB3 ARG 109 far 0 27 0 - 9.3-10.9 HB2 GLU 75 - HB2 GLU 81 far 0 85 0 - 9.9-10.4 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 12 assignments used, quality = 1.00: * HG3 GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.7-2.9 3.0=100 HG3 GLU 81 + HB3 GLU 81 OK 87 87 100 100 2.7-3.0 3.0=100 HB3 MET 113 - HB3 ARG 109 far 0 31 0 - 5.5-6.1 HG2 GLU 131 - HB2 GLU 81 far 0 95 0 - 7.5-7.7 HG2 GLU 120 - HB2 GLU 81 far 0 96 0 - 7.6-9.1 HG3 GLU 120 - HB2 GLU 81 far 0 63 0 - 8.0-8.9 HG2 GLU 120 - HB3 GLU 81 far 0 79 0 - 8.3-9.4 HG3 GLU 90 - HB3 GLU 81 far 0 44 0 - 8.6-9.7 HG2 GLU 131 - HB3 GLU 81 far 0 78 0 - 8.7-9.0 HG3 GLU 120 - HB3 GLU 81 far 0 48 0 - 9.0-10.0 HG3 GLU 75 - HB3 GLU 81 far 0 87 0 - 9.1-9.4 HG2 GLU 90 - HB3 GLU 81 far 0 76 0 - 9.3-10.9 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 3.2-3.6 4.6=87, 6881/4.0=67...(34) H VAL 82 + HB3 GLU 81 OK 87 87 100 100 2.3-2.4 4.6=87, 6896/11010=77...(29) H VAL 82 - HB3 ARG 109 far 0 39 0 - 8.1-10.0 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 8 assignments used, quality = 1.00: * H GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.8-3.2 4.0=82, 2462/3.0=46...(17) H GLU 81 + HB2 GLU 81 OK 87 87 100 100 2.1-2.3 4.0=82, 2462/3.0=46...(18) H ARG 109 + HB3 ARG 109 OK 55 55 100 100 2.2-2.7 7293=89, 7292/1.8=74...(13) H ARG 35 + HD2 LYS 36 OK 44 76 80 72 3.3-6.3 6194/6207=43...(6) H ASP 30 - HD2 LYS 36 far 0 69 0 - 7.5-11.0 QD PHE 43 - HD2 LYS 36 far 0 74 0 - 8.7-10.8 H GLU 81 - HB3 ARG 109 far 0 65 0 - 9.5-11.1 QD TYR 115 - HB3 ARG 109 far 0 40 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 2449 from cnoeabs.peaks (4.02, 1.73, 29.11 ppm; 3.92 A): 2 out of 7 assignments used, quality = 1.00: * HA GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.9-3.0 3.0=100 HA GLU 81 + HB2 GLU 81 OK 87 87 100 100 2.5-2.8 3.0=100 HA GLU 37 - HD2 LYS 36 far 5 94 5 - 2.8-6.4 HB THR 107 - HB3 ARG 109 far 0 63 0 - 6.7-7.4 HB2 SER 103 - HB3 ARG 109 far 0 60 0 - 7.6-8.9 HA MET 113 - HB3 ARG 109 far 0 42 0 - 7.8-8.2 HA LYS 114 - HB3 ARG 109 far 0 42 0 - 9.5-11.1 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 9 assignments used, quality = 1.00: * HG2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.2-2.6 3.0=100 HG2 GLU 81 + HB2 GLU 81 OK 87 87 100 100 2.3-2.8 3.0=100 HB VAL 73 - HB3 GLU 81 far 0 81 0 - 7.7-8.0 HB VAL 73 - HB2 GLU 81 far 0 64 0 - 8.2-8.9 HG LEU 29 - HD2 LYS 36 far 0 80 0 - 8.3-10.8 HG2 GLN 111 - HB3 ARG 109 far 0 59 0 - 8.5-9.4 HB2 GLU 75 - HB3 GLU 81 far 0 85 0 - 9.2-9.4 HB VAL 73 - HB3 ARG 109 far 0 45 0 - 9.3-10.9 HB2 GLU 75 - HB2 GLU 81 far 0 68 0 - 9.9-10.4 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 12 assignments used, quality = 1.00: * HG3 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.7-3.0 3.0=100 HG3 GLU 81 + HB2 GLU 81 OK 87 87 100 100 2.7-2.9 3.0=100 HB3 MET 113 - HB3 ARG 109 far 0 53 0 - 5.5-6.1 HG2 GLU 131 - HB2 GLU 81 far 0 78 0 - 7.5-7.7 HG2 GLU 120 - HB2 GLU 81 far 0 79 0 - 7.6-9.1 HG3 GLU 120 - HB2 GLU 81 far 0 48 0 - 8.0-8.9 HG2 GLU 120 - HB3 GLU 81 far 0 96 0 - 8.3-9.4 HG3 GLU 90 - HB3 GLU 81 far 0 57 0 - 8.6-9.7 HG2 GLU 131 - HB3 GLU 81 far 0 95 0 - 8.7-9.0 HG3 GLU 120 - HB3 GLU 81 far 0 63 0 - 9.0-10.0 HG3 GLU 75 - HB3 GLU 81 far 0 100 0 - 9.1-9.4 HG2 GLU 90 - HB3 GLU 81 far 0 93 0 - 9.3-10.9 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 2.3-2.4 4.6=76, 6896/11010=66...(29) H VAL 82 + HB2 GLU 81 OK 87 87 100 100 3.2-3.6 4.6=76, 6881/4.0=62...(34) H VAL 82 - HB3 ARG 109 far 0 65 0 - 8.1-10.0 Violated in 0 structures by 0.00 A. Peak 2455 from cnoeabs.peaks (7.33, 2.14, 35.27 ppm; 4.64 A increased from 3.71 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 81 + HG2 GLU 81 OK 100 100 100 100 4.5-4.6 6879=88, 2462/1.8=86...(15) Violated in 0 structures by 0.00 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 3.3-3.5 3.7=100 Violated in 0 structures by 0.00 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 2.3-2.8 3.0=100 HB3 GLU 81 + HG2 GLU 81 OK 96 96 100 100 2.2-2.6 3.0=100 HB ILE 83 - HG2 GLU 81 far 0 93 0 - 8.3-8.6 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 2.2-2.6 3.0=100 HB2 GLU 81 + HG2 GLU 81 OK 96 96 100 100 2.3-2.8 3.0=100 HB2 LYS 85 - HG2 GLU 81 far 0 65 0 - 5.6-6.3 HB ILE 83 - HG2 GLU 81 far 0 68 0 - 8.3-8.6 HD2 LYS 86 - HG2 GLU 81 far 0 68 0 - 9.5-10.7 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 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 90 - HG2 GLU 81 far 0 57 0 - 9.3-10.2 HG2 GLU 131 - HG2 GLU 81 far 0 95 0 - 9.5-9.9 HG3 GLU 75 - HG2 GLU 81 far 0 100 0 - 9.5-10.2 HG2 GLU 90 - HG2 GLU 81 far 0 93 0 - 9.9-11.4 HG2 GLU 120 - HG2 GLU 81 far 0 96 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 2461 from cnoeabs.peaks (7.63, 2.14, 35.27 ppm; 4.63 A increased from 4.35 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 82 + HG2 GLU 81 OK 100 100 100 100 4.4-4.7 6891=94, 3.6/2435=74...(25) Violated in 1 structures by 0.01 A. Peak 2462 from cnoeabs.peaks (7.33, 2.29, 35.27 ppm; 4.32 A increased from 3.64 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 81 + HG3 GLU 81 OK 100 100 100 100 4.0-4.3 6880=92, 2.9/2436=78...(17) Violated in 0 structures by 0.00 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 2.0-2.3 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 2.7-2.9 3.0=100 HB3 GLU 81 + HG3 GLU 81 OK 96 96 100 100 2.7-3.0 3.0=100 HB ILE 83 - HG3 GLU 81 far 0 93 0 - 7.3-7.6 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 2.7-3.0 3.0=100 HB2 GLU 81 + HG3 GLU 81 OK 96 96 100 100 2.7-2.9 3.0=100 HB2 LYS 85 - HG3 GLU 81 far 0 65 0 - 5.1-6.4 HB ILE 83 - HG3 GLU 81 far 0 68 0 - 7.3-7.6 HD2 LYS 86 - HG3 GLU 81 far 0 68 0 - 8.3-9.8 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 1 assignment used, quality = 1.00: * HG2 GLU 81 + HG3 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 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 2.8-2.8 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 - 5.7-7.0 HG2 LYS 86 - HA VAL 82 far 0 85 0 - 7.9-8.3 HB2 ARG 109 - HA VAL 82 far 0 98 0 - 7.9-10.5 HB2 LEU 69 - HA VAL 71 far 0 55 0 - 8.0-8.1 HD3 LYS 76 - HA VAL 71 far 0 36 0 - 9.1-10.5 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 2.4-2.5 2.4=100 QG1 VAL 82 - HA VAL 71 far 0 61 0 - 9.7-10.0 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 2.2-2.4 3.2=100 QG2 VAL 82 - HA VAL 71 far 0 61 0 - 7.8-8.1 QD2 LEU 132 - HA VAL 82 far 0 73 0 - 9.8-10.1 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 3.6-3.6 3.6=100 HD22 ASN 139 - HA VAL 82 far 0 100 0 - 7.6-9.3 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 2 assignments used, quality = 1.00: * H LYS 85 + HA VAL 82 OK 100 100 100 100 3.2-3.4 6949=100, 9982/2.4=70...(19) H LEU 72 + HA VAL 71 OK 59 59 100 100 3.6-3.6 3.6=100 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 5 assignments used, quality = 1.00: * HB2 LYS 85 + HA VAL 82 OK 100 100 100 100 2.9-4.2 2580=74, 6959/6949=62...(9) HB3 GLU 81 + HA VAL 82 OK 65 65 100 99 3.8-4.0 ~2461=29, ~6891=29...(25) HD2 LYS 86 - HA VAL 82 far 0 100 0 - 6.1-6.6 HB3 ARG 109 - HA VAL 82 far 0 78 0 - 8.2-10.1 HG3 ARG 89 - HA VAL 82 far 0 71 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 2477 from cnoeabs.peaks (1.86, 2.98, 66.39 ppm; 4.75 A): 2 out of 6 assignments used, quality = 1.00: HB3 LYS 76 + HA VAL 82 OK 100 100 100 100 4.2-4.5 8801/2492=81, ~8655=53...(23) * HB3 LYS 85 + HA VAL 82 OK 90 100 90 100 4.5-5.5 1.8/2580=80...(11) HB3 LYS 76 - HA VAL 71 far 0 61 0 - 8.3-8.8 HG LEU 69 - HA VAL 71 far 0 61 0 - 8.4-8.7 HG LEU 69 - HA VAL 82 far 0 100 0 - 9.7-10.2 HB3 LEU 126 - HA VAL 82 far 0 81 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 2478 from cnoeabs.peaks (3.12, 1.37, 30.17 ppm; 4.64 A): 2 out of 9 assignments used, quality = 1.00: * HA LEU 79 + HB VAL 82 OK 100 100 100 100 3.1-3.3 2364=100, 10006/2.1=87...(11) HD2 ARG 109 + HB2 ARG 109 OK 52 52 100 100 3.2-4.2 3.6=100 HA VAL 80 - HB VAL 82 far 0 97 0 - 5.3-5.4 HA ALA 105 - HB2 ARG 109 far 0 48 0 - 5.3-6.4 HB3 PHE 106 - HB2 ARG 109 far 0 58 0 - 5.6-7.4 HA LEU 79 - HB2 ARG 109 far 0 58 0 - 6.2-8.5 HA VAL 80 - HB2 ARG 109 far 0 52 0 - 7.1-8.7 HD2 ARG 109 - HB VAL 82 far 0 97 0 - 7.4-8.8 HA ALA 105 - HB VAL 82 far 0 92 0 - 7.5-8.1 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 2.4-2.5 6894=100, 6896/2.1=88...(21) H VAL 82 - HB2 ARG 109 far 0 58 0 - 7.8-10.2 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 - 7.9-10.5 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 - 4.4-6.7 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 QG2 VAL 82 - HB2 ARG 109 far 0 58 0 - 6.5-8.8 QD2 LEU 132 - HB2 ARG 109 far 0 35 0 - 6.7-7.2 HG2 LYS 114 - HB2 ARG 109 far 0 34 0 - 7.3-9.8 QD2 LEU 132 - HB VAL 82 far 0 73 0 - 7.8-8.1 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 2.3-2.5 4.5=100 H ILE 83 - HB2 ARG 109 far 0 58 0 - 5.4-7.8 HD22 ASN 139 - HB2 ARG 109 far 0 57 0 - 7.9-8.9 HD22 ASN 139 - HB VAL 82 far 0 100 0 - 7.9-9.3 H ASN 139 - HB2 ARG 109 far 0 31 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 2485 from cnoeabs.peaks (7.63, -1.12, 18.38 ppm; 3.82 A increased from 3.60 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 6895=96, 6896/2.1=90...(22) H LYS 93 - QG1 VAL 82 far 0 97 0 - 7.5-7.9 Violated in 0 structures by 0.00 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 2.4-2.5 2.4=100 HA VAL 71 - QG1 VAL 82 far 0 97 0 - 9.7-10.0 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 - 4.4-6.7 HD3 LYS 76 - QG1 VAL 82 far 0 71 0 - 5.6-6.2 HG2 LYS 86 - QG1 VAL 82 far 0 85 0 - 6.6-7.0 HB2 LEU 69 - QG1 VAL 82 far 0 96 0 - 8.3-8.7 HG LEU 132 - QG1 VAL 82 far 0 99 0 - 9.1-9.5 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 1.9-1.9 2.1=100 QD2 LEU 132 - QG1 VAL 82 far 0 73 0 - 7.7-8.1 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 3.1-3.4 6907=100, 6906/2.1=83...(24) HD22 ASN 139 - QG1 VAL 82 far 0 100 0 - 6.4-7.7 H ASN 139 - QG1 VAL 82 far 0 65 0 - 9.2-9.6 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 2.1-2.5 6896=100, 6894/2.1=63...(30) H LYS 93 - QG2 VAL 82 far 0 97 0 - 8.2-8.5 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 2.2-2.4 3.2=87, 2.9/6896=53...(22) HA VAL 71 - QG2 VAL 82 far 0 97 0 - 7.8-8.1 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 - 4.3-4.7 HB2 ARG 109 - QG2 VAL 82 far 0 98 0 - 6.5-8.8 HB2 LEU 69 - QG2 VAL 82 far 0 96 0 - 8.1-8.5 HG2 LYS 86 - QG2 VAL 82 far 0 85 0 - 8.8-8.9 HG LEU 132 - QG2 VAL 82 far 0 99 0 - 9.5-9.8 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 1.9-1.9 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 3.8-3.9 6908=100, 6906/2.1=85...(29) HD22 ASN 139 - QG2 VAL 82 far 0 100 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 2497 from cnoeabs.peaks (7.90, 3.67, 64.81 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 83 + HA ILE 83 OK 100 100 100 100 2.8-2.8 2.9=100 HD22 ASN 139 - HA ILE 83 poor 20 100 20 - 3.9-5.2 H ASN 139 - HA ILE 83 far 0 65 0 - 6.9-7.5 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 - 7.4-7.5 HB2 GLU 81 - HA ILE 83 far 0 93 0 - 8.1-8.4 HG3 ARG 140 - HA ILE 83 far 0 95 0 - 9.6-11.1 HG3 ARG 89 - HA ILE 83 far 0 63 0 - 9.7-12.7 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 2.3-2.4 2515=100, 2541/2503=38...(31) QG2 ILE 136 - HA ILE 83 far 0 65 0 - 6.4-6.8 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 2.6-2.8 3.8=97, 2518/2515=66...(23) HG LEU 79 - HA ILE 83 far 0 100 0 - 6.0-6.4 HG LEU 87 - HA ILE 83 far 0 100 0 - 6.1-8.0 HG2 LYS 85 - HA ILE 83 far 0 90 0 - 6.7-7.1 QB ALA 104 - HA ILE 83 far 0 73 0 - 9.0-9.8 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 2.6-2.9 3.8=100 HB2 LYS 86 - HA ILE 83 far 0 100 0 - 5.9-6.6 HB ILE 136 - HA ILE 83 far 0 100 0 - 7.8-8.2 HB2 ARG 89 - HA ILE 83 far 0 85 0 - 9.3-11.9 HB3 ARG 89 - HA ILE 83 far 0 93 0 - 9.6-11.9 HB2 ARG 140 - HA ILE 83 far 0 95 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 2503 from cnoeabs.peaks (0.67, 3.67, 64.81 ppm; 3.93 A increased from 3.70 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 83 + HA ILE 83 OK 100 100 100 100 3.8-3.9 2539=91, 2541/2515=81...(22) Violated in 0 structures by 0.00 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 3.5-3.5 3.6=100 H MET 113 - HA ILE 83 far 0 76 0 - 9.5-10.1 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 4 assignments used, quality = 1.00: * HA VAL 80 + HB ILE 83 OK 100 100 100 100 2.7-2.9 2412=100, 8742/3.2=73...(17) HD2 ARG 109 - HB ILE 83 far 0 78 0 - 5.4-6.7 HA LEU 79 - HB ILE 83 far 0 97 0 - 5.7-6.0 HA ALA 105 - HB ILE 83 far 0 68 0 - 9.0-10.0 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 2.5-2.6 6910=100, 6911/2.1=70...(30) HD22 ASN 139 - HB ILE 83 far 0 100 0 - 4.7-5.1 H ASN 139 - HB ILE 83 far 0 65 0 - 6.7-7.0 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 - 6.0-6.2 Violated in 0 structures by 0.00 A. Peak 2510 from cnoeabs.peaks (1.30, 1.75, 38.66 ppm; 4.17 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 83 + HB ILE 83 OK 100 100 100 100 3.0-3.0 3.0=100 HG LEU 79 - HB ILE 83 far 0 100 0 - 4.5-4.8 HG2 LYS 85 - HB ILE 83 far 0 90 0 - 7.0-7.2 HG LEU 87 - HB ILE 83 far 0 100 0 - 7.7-9.8 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 4 assignments used, quality = 1.00: * HG13 ILE 83 + HB ILE 83 OK 100 100 100 100 2.5-2.7 3.0=100 HB ILE 136 - HB ILE 83 far 0 100 0 - 6.3-6.5 HB3 LEU 132 - HB ILE 83 far 0 97 0 - 7.5-7.7 HB2 LYS 86 - HB ILE 83 far 0 100 0 - 8.6-8.9 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 2.2-2.4 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 2.9-3.0 6924=100, 6925/2.1=69...(19) H MET 113 - HB ILE 83 far 0 76 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 2514 from cnoeabs.peaks (7.90, 0.85, 16.44 ppm; 3.40 A): 1 out of 3 assignments used, quality = 0.98: HD22 ASN 139 + QG2 ILE 83 OK 98 100 100 98 2.5-2.9 1.7/9733=64, 9737=45...(13) ! H ILE 83 - QG2 ILE 83 far 0 100 0 - 3.8-3.8 H ASN 139 - QG2 ILE 83 far 0 65 0 - 3.9-4.3 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 2.3-2.4 2500=100, 2503/2541=39...(31) 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 4 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 - 5.9-7.2 HB3 GLU 81 - QG2 ILE 83 far 0 68 0 - 7.4-7.7 HB2 GLU 81 - QG2 ILE 83 far 0 93 0 - 7.6-7.9 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 2.1-2.3 3.2=97, 2.1/2541=77...(30) HG LEU 79 - QG2 ILE 83 far 0 100 0 - 4.9-5.1 HG2 LYS 85 - QG2 ILE 83 far 0 90 0 - 6.9-7.2 HG LEU 87 - QG2 ILE 83 far 0 100 0 - 7.3-9.1 QB ALA 104 - QG2 ILE 83 far 0 73 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 2519 from cnoeabs.peaks (1.91, 0.85, 16.44 ppm; 3.41 A): 1 out of 9 assignments used, quality = 1.00: * HG13 ILE 83 + QG2 ILE 83 OK 100 100 100 100 3.1-3.2 3.2=100 HB ILE 136 - QG2 ILE 83 far 0 100 0 - 4.0-4.3 HB2 LYS 86 - QG2 ILE 83 far 0 100 0 - 6.4-7.1 HB2 ARG 140 - QG2 ILE 83 far 0 95 0 - 6.5-7.3 HB3 LEU 132 - QG2 ILE 83 far 0 97 0 - 6.8-7.0 HB3 ARG 140 - QG2 ILE 83 far 0 78 0 - 7.6-8.0 HB3 ARG 141 - QG2 ILE 83 far 0 68 0 - 7.8-8.3 HB2 ARG 89 - QG2 ILE 83 far 0 85 0 - 10.0-12.1 HB3 ARG 89 - QG2 ILE 83 far 0 93 0 - 10.0-12.2 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 2.1-2.4 2541=100, 2.1/2518=46...(27) Violated in 0 structures by 0.00 A. Peak 2521 from cnoeabs.peaks (8.89, 0.85, 16.44 ppm; 3.95 A increased from 3.51 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 84 + QG2 ILE 83 OK 100 100 100 100 3.5-3.8 6925=100, 6924/2.1=87...(21) H MET 113 - QG2 ILE 83 far 0 76 0 - 7.6-8.2 Violated in 0 structures by 0.00 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 2.6-2.8 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 3.0-3.0 3.0=100 HB3 GLU 81 - HG12 ILE 83 far 0 68 0 - 8.3-8.6 HG3 ARG 140 - HG12 ILE 83 far 0 95 0 - 8.4-10.6 HB2 GLU 81 - HG12 ILE 83 far 0 93 0 - 8.7-9.1 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 2 assignments used, quality = 1.00: * QG2 ILE 83 + HG12 ILE 83 OK 100 100 100 100 2.1-2.3 3.2=100 QG2 ILE 136 - HG12 ILE 83 far 0 65 0 - 4.9-5.6 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 5 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 - 6.0-6.7 HB3 LEU 132 - HG12 ILE 83 far 0 97 0 - 8.2-8.8 HB2 LYS 86 - HG12 ILE 83 far 0 100 0 - 8.4-9.3 HB2 ARG 140 - HG12 ILE 83 far 0 95 0 - 8.8-10.8 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 1 assignment used, quality = 1.00: * QD1 ILE 83 + HG12 ILE 83 OK 100 100 100 100 2.1-2.1 2.1=100 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 1.9-2.3 4.4=100 HD22 ASN 139 + HG13 ILE 83 OK 50 100 50 100 6.2-6.9 2514/3.2=100, ~9733=86...(9) H ASN 139 - HG13 ILE 83 far 0 65 0 - 8.4-8.9 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 2.6-2.9 3.8=100 HD3 PRO 12 + HG3 PRO 12 OK 57 57 100 100 2.3-2.3 2.3=100 HD3 PRO 12 + HG2 PRO 12 OK 51 51 100 100 3.0-3.0 2.3=100 HA THR 92 - HB3 GLN 111 far 0 50 0 - 9.9-10.7 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 8 assignments used, quality = 1.00: * HB ILE 83 + HG13 ILE 83 OK 100 100 100 100 2.5-2.7 3.0=100 HB2 PRO 12 + HG3 PRO 12 OK 74 74 100 100 2.3-2.7 2.3=100 HB2 PRO 12 + HG2 PRO 12 OK 67 67 100 100 2.3-3.0 2.3=100 HG LEU 66 - HB3 GLN 111 far 0 28 0 - 5.3-6.6 HB3 MET 59 - HB3 GLN 111 far 0 35 0 - 5.9-8.6 HB3 GLU 81 - HG13 ILE 83 far 0 68 0 - 6.6-7.0 HB2 GLU 81 - HG13 ILE 83 far 0 93 0 - 7.0-7.5 HB3 ARG 55 - HB3 GLN 111 far 0 39 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 2533 from cnoeabs.peaks (0.85, 1.91, 27.66 ppm; 4.18 A): 1 out of 9 assignments used, quality = 1.00: * QG2 ILE 83 + HG13 ILE 83 OK 100 100 100 100 3.1-3.2 3.2=100 QD1 LEU 64 - HB3 GLN 111 far 3 58 5 - 4.4-5.2 QG2 ILE 56 - HB3 GLN 111 far 0 54 0 - 5.1-6.0 QG2 ILE 136 - HG13 ILE 83 far 0 65 0 - 6.4-6.8 QD1 LEU 97 - HB3 GLN 111 far 0 35 0 - 6.5-7.7 QD2 LEU 97 - HB3 GLN 111 far 0 55 0 - 8.0-8.9 QD2 LEU 97 - HG2 PRO 12 far 0 65 0 - 8.3-13.6 QG2 ILE 101 - HB3 GLN 111 far 0 31 0 - 8.4-9.5 QD2 LEU 97 - HG3 PRO 12 far 0 73 0 - 9.0-15.1 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 10 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 98 100 100 98 3.2-3.6 2542/2.1=46, ~2401=35...(21) HG LEU 87 - HG13 ILE 83 far 0 100 0 - 7.3-8.7 HG2 LYS 85 - HG13 ILE 83 far 0 90 0 - 7.9-8.3 HG12 ILE 58 - HB3 GLN 111 far 0 42 0 - 8.8-9.8 HG13 ILE 58 - HG2 PRO 12 far 0 58 0 - 8.8-12.4 QB ALA 104 - HB3 GLN 111 far 0 36 0 - 8.8-9.5 HG3 LYS 24 - HG3 PRO 12 far 0 77 0 - 9.2-19.4 HG13 ILE 58 - HG3 PRO 12 far 0 65 0 - 9.3-13.6 QB ALA 104 - HG13 ILE 83 far 0 73 0 - 9.8-10.5 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 5 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 0 57 0 - 4.4-5.9 QD2 LEU 39 - HB3 GLN 111 far 0 57 0 - 8.3-9.5 HB3 LEU 116 - HB3 GLN 111 far 0 58 0 - 8.5-9.2 QD1 ILE 83 - HB3 GLN 111 far 0 59 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 2537 from cnoeabs.peaks (8.89, 1.91, 27.66 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * H ASN 84 + HG13 ILE 83 OK 100 100 100 100 4.2-4.5 6927=100, 3.2/6913=100...(21) H MET 113 + HB3 GLN 111 OK 37 38 100 99 5.2-6.2 3.9/7360=81, ~3613=79...(5) H MET 113 - HG13 ILE 83 far 0 76 0 - 7.3-8.0 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 3.0-3.4 6914=100, 6913/2.1=70...(27) HD22 ASN 139 - QD1 ILE 83 far 0 100 0 - 5.4-5.9 H ASN 139 - QD1 ILE 83 far 0 65 0 - 6.4-6.9 Violated in 0 structures by 0.00 A. Peak 2539 from cnoeabs.peaks (3.67, 0.67, 15.13 ppm; 4.06 A increased from 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 83 + QD1 ILE 83 OK 100 100 100 100 3.8-3.9 2503=100, 2515/2541=84...(22) Violated in 0 structures by 0.00 A. Peak 2540 from cnoeabs.peaks (1.75, 0.67, 15.13 ppm; 3.24 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 83 + QD1 ILE 83 OK 100 100 100 100 2.2-2.4 3.2=100 HB2 GLU 81 - QD1 ILE 83 far 0 93 0 - 6.2-6.9 HB3 GLU 81 - QD1 ILE 83 far 0 68 0 - 6.3-6.8 HG3 ARG 140 - QD1 ILE 83 far 0 95 0 - 7.2-9.2 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 2.1-2.4 2520=94, 2518/2.1=43...(27) QG2 ILE 136 - QD1 ILE 83 far 0 65 0 - 4.1-4.5 QD1 LEU 64 - QD1 ILE 83 far 0 100 0 - 9.1-9.6 QD1 LEU 97 - QD1 ILE 83 far 0 71 0 - 9.9-10.5 Violated in 0 structures by 0.00 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 85 100 100 85 1.9-2.0 10979/10018=25...(21) HG2 LYS 85 - QD1 ILE 83 far 0 90 0 - 7.9-8.2 HG LEU 87 - QD1 ILE 83 far 0 100 0 - 8.0-9.3 QB ALA 104 - QD1 ILE 83 far 0 73 0 - 9.1-10.0 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 - 4.3-4.7 HB3 LEU 132 - QD1 ILE 83 far 0 97 0 - 5.0-5.3 HB2 ARG 140 - QD1 ILE 83 far 0 95 0 - 8.1-9.2 HB2 LYS 86 - QD1 ILE 83 far 0 100 0 - 8.8-9.3 HB3 LEU 69 - QD1 ILE 83 far 0 98 0 - 9.1-9.6 HB3 ARG 140 - QD1 ILE 83 far 0 78 0 - 9.3-10.0 HB3 GLN 111 - QD1 ILE 83 far 0 90 0 - 9.5-10.1 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; 4.76 A increased from 4.24 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 84 + QD1 ILE 83 OK 100 100 100 100 4.5-4.7 6928=100, 6924/3.2=87...(19) H MET 113 - QD1 ILE 83 far 0 76 0 - 5.2-5.9 Violated in 0 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 2.9-2.9 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 2.9-3.0 3.0=100 HB2 ASP 137 - HA ASN 84 far 0 83 0 - 9.5-10.4 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 2.6-2.7 3.0=100 HB3 ASN 139 - HA ASN 84 far 0 76 0 - 7.0-7.4 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 4.3-4.5 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 2.6-2.8 2439=100, 2561/1.8=85...(10) HB3 SER 138 - HB2 ASN 84 far 0 73 0 - 7.2-7.6 HB2 SER 138 - HB2 ASN 84 far 0 73 0 - 7.4-8.0 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 2.1-2.3 6930=100, 6931/1.8=81...(10) 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 2.9-3.0 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 HE3 LYS 76 - HB2 ASN 84 far 0 85 0 - 9.2-12.0 HB3 ASN 139 - HB2 ASN 84 far 0 76 0 - 9.7-10.1 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 3.4-3.5 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 2.1-2.2 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 2.6-2.8 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 4.0-4.4 2439/1.8=92...(9) HB2 SER 138 - HB3 ASN 84 far 0 73 0 - 6.4-7.1 HB3 SER 138 - HB3 ASN 84 far 0 73 0 - 6.4-7.0 HA GLU 122 - HB3 TYR 119 far 0 74 0 - 7.7-8.1 HA LYS 123 - HB3 TYR 119 far 0 99 0 - 7.8-8.5 HA MET 113 - HB3 TYR 119 far 0 74 0 - 8.5-9.1 HA LYS 114 - HB3 TYR 119 far 0 74 0 - 9.4-10.3 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 1 assignment used, quality = 1.00: * H ASN 84 + HB3 ASN 84 OK 100 100 100 100 3.4-3.6 4.0=100 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 2.6-2.7 3.0=100 HA ASP 41 - HB3 TYR 119 far 0 66 0 - 8.3-9.4 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 - 4.1-6.6 HB3 GLU 120 - HB3 TYR 119 far 0 96 0 - 5.7-6.3 HB3 TYR 115 - HB3 TYR 119 far 0 69 0 - 6.8-8.2 HB3 TYR 70 - HB3 TYR 119 far 0 93 0 - 7.0-7.9 HB3 CYS 121 - HB3 TYR 119 far 0 98 0 - 7.4-9.4 HB2 PHE 43 - HB3 TYR 119 far 0 58 0 - 8.9-10.0 HB2 PHE 38 - HB3 TYR 119 far 0 93 0 - 9.7-10.5 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 3.8-3.9 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 3.0-3.2 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): 1 out of 3 assignments used, quality = 1.00: * H LYS 85 + HB3 ASN 84 OK 100 100 100 100 3.1-3.4 4.7=100 H MET 46 - HB3 TYR 119 poor 14 74 50 39 4.6-6.3 10740/8148=38 H CYS 121 - HB3 TYR 119 far 0 85 0 - 5.4-6.3 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): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 85 + HA LYS 85 OK 100 100 100 100 2.9-3.0 2.9=100 HD2 LYS 86 - HA LYS 85 far 0 100 0 - 4.1-5.4 HB3 GLU 81 - HA LYS 85 far 0 65 0 - 7.2-7.8 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 2.2-2.4 2.9=100 HB3 LYS 76 - HA LYS 85 far 0 100 0 - 8.7-9.6 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 2.7-3.2 2605=91, 6961/3.0=49...(39) HG LEU 87 - HA LYS 85 far 0 83 0 - 4.3-7.2 HD3 LYS 76 - HA LYS 85 far 0 73 0 - 8.4-10.4 HG12 ILE 83 - HA LYS 85 far 0 90 0 - 9.2-9.5 Violated in 1 structures by 0.00 A. Peak 2574 from cnoeabs.peaks (1.52, 4.22, 55.53 ppm; 3.92 A increased from 3.48 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 85 + HA LYS 85 OK 100 100 100 100 3.8-3.9 2616=98, 1.8/2573=92...(41) QB ALA 135 - HA LYS 85 far 0 100 0 - 7.0-7.2 HG3 LYS 76 - HA LYS 85 far 0 99 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 2575 from cnoeabs.peaks (1.57, 4.22, 55.53 ppm; 4.53 A increased from 3.81 A): 2 out of 2 assignments used, quality = 0.98: HD3 LYS 85 + HA LYS 85 OK 94 99 95 100 3.5-5.2 3.0/2573=87, 2627=81...(39) * HD2 LYS 85 + HA LYS 85 OK 75 100 75 100 3.6-5.3 3.0/2573=87, 3.0/2616=74...(40) Violated in 0 structures by 0.00 A. Peak 2576 from cnoeabs.peaks (1.57, 4.22, 55.53 ppm; 4.48 A increased from 3.77 A): 2 out of 2 assignments used, quality = 0.97: * HD3 LYS 85 + HA LYS 85 OK 95 100 95 100 3.5-5.2 3.0/2573=86, 2627=79...(39) HD2 LYS 85 + HA LYS 85 OK 49 99 50 100 3.6-5.3 3.0/2573=86, 3.0/2616=73...(40) Violated in 0 structures by 0.00 A. Peak 2577 from cnoeabs.peaks (2.95, 4.22, 55.53 ppm; 5.14 A): 2 out of 2 assignments used, quality = 0.99: * HE2 LYS 85 + HA LYS 85 OK 95 100 95 100 3.1-5.9 3.5/2573=91, 3.5/2574=81...(39) HE3 LYS 85 + HA LYS 85 OK 85 100 85 100 2.9-5.5 3.5/2573=91, 3.5/2574=81...(39) Violated in 0 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 = 0.99: HE2 LYS 85 + HA LYS 85 OK 95 100 95 100 3.1-5.9 3.5/2573=91, 3.5/2574=81...(39) * HE3 LYS 85 + HA LYS 85 OK 85 100 85 100 2.9-5.5 3.5/2573=91, 3.5/2574=81...(39) Violated in 0 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 3.0-3.4 3.6=100 H TRP 88 - HA LYS 85 far 0 87 0 - 6.9-7.2 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 2.9-4.2 6949/6959=84...(9) Violated in 0 structures by 0.00 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 2.7-3.2 6959=100, 6960/1.8=77...(24) 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 2.9-3.0 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 - 5.9-7.2 Violated in 0 structures by 0.00 A. Peak 2585 from cnoeabs.peaks (1.32, 1.70, 31.43 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 85 + HB2 LYS 85 OK 100 100 100 100 2.9-3.0 3.0=100 HG LEU 87 - HB2 LYS 85 far 8 83 10 - 1.9-4.3 HD3 LYS 76 - HB2 LYS 85 far 0 73 0 - 5.7-7.5 HG12 ILE 83 - HB2 LYS 85 far 0 90 0 - 8.5-9.4 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 2.2-2.4 3.0=100 HG3 LYS 76 - HB2 LYS 85 far 0 99 0 - 5.5-6.4 HD2 LYS 76 - HB2 LYS 85 far 0 97 0 - 7.3-7.8 QB ALA 135 - HB2 LYS 85 far 0 100 0 - 7.4-8.0 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 3.1-4.0 3.6=100 HD3 LYS 85 + HB2 LYS 85 OK 99 99 100 100 2.5-4.0 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 2.5-4.0 3.6=100 HD2 LYS 85 + HB2 LYS 85 OK 99 99 100 100 3.1-4.0 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 4.5-5.5 2580/1.8=100...(11) HA VAL 82 + HB3 LYS 76 OK 69 69 100 100 4.2-4.5 2492/8801=91, ~8655=90...(22) HA VAL 71 - HB3 LYS 76 far 0 64 0 - 8.3-8.8 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 3.5-3.6 3.9=100 H MET 46 - HB3 LYS 48 far 0 36 0 - 5.2-7.0 H MET 46 - HB2 LYS 48 far 0 45 0 - 6.9-7.4 H LYS 85 - HB3 LYS 76 far 0 69 0 - 7.0-7.6 H LEU 72 - HB3 LYS 76 far 0 67 0 - 7.1-7.6 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 5 assignments used, quality = 1.00: * HA LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.2-2.4 2.9=100 HA PHE 45 + HB3 LYS 48 OK 20 55 40 94 3.6-5.3 1020=61, 6431/6443=38...(8) HA PHE 45 - HB2 LYS 48 far 0 68 0 - 5.1-5.7 HA PHE 43 - HB3 LYS 48 far 0 31 0 - 8.5-9.4 HA LYS 85 - HB3 LYS 76 far 0 69 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 2595 from cnoeabs.peaks (1.70, 1.86, 31.43 ppm; 3.09 A): 2 out of 9 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 + HB3 LYS 48 OK 28 30 95 99 2.0-4.1 3.6=63, 1179/2.9=17...(52) HD3 LYS 48 - HB2 LYS 48 poor 15 38 40 - 2.7-3.7 HB3 GLU 81 - HB3 LYS 76 far 0 38 0 - 3.7-4.2 HB2 LYS 85 - HB3 LYS 76 far 0 69 0 - 5.9-7.2 HD2 LYS 86 - HB3 LYS 85 far 0 100 0 - 6.0-7.0 HB3 GLU 81 - HB3 LYS 85 far 0 65 0 - 6.3-7.0 HG3 ARG 89 - HB3 LYS 85 far 0 71 0 - 9.1-12.2 HG3 ARG 89 - HB3 LYS 76 far 0 42 0 - 9.6-12.3 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): 2 out of 10 assignments used, quality = 1.00: * HG2 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.5-2.8 3.0=100 HD3 LYS 76 + HB3 LYS 76 OK 39 43 90 100 3.5-4.2 3.5=100 HG LEU 87 - HB3 LYS 85 far 8 83 10 - 3.6-5.5 HG LEU 87 - HB3 LYS 76 far 0 50 0 - 4.3-5.7 HB3 ARG 49 - HB3 LYS 48 far 0 37 0 - 4.4-7.0 HB3 ARG 49 - HB2 LYS 48 far 0 47 0 - 5.2-6.2 HD3 LYS 76 - HB3 LYS 85 far 0 73 0 - 6.3-8.4 HG2 LYS 85 - HB3 LYS 76 far 0 69 0 - 7.1-7.7 HG LEU 79 - HB3 LYS 76 far 0 61 0 - 8.8-9.2 HG12 ILE 83 - HB3 LYS 76 far 0 57 0 - 9.3-9.9 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 9 assignments used, quality = 1.00: * HG3 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.9-3.0 3.0=100 HG3 LYS 76 + HB3 LYS 76 OK 67 67 100 100 2.5-2.6 3.0=100 HD2 LYS 76 + HB3 LYS 76 OK 63 63 100 100 3.6-4.0 3.5=100 HG3 LYS 85 - HB3 LYS 76 far 0 69 0 - 5.3-6.1 HG3 LYS 76 - HB3 LYS 85 far 0 99 0 - 6.7-8.0 HD2 LYS 76 - HB3 LYS 85 far 0 97 0 - 8.0-9.1 QB ALA 135 - HB3 LYS 85 far 0 100 0 - 8.0-8.3 QB ALA 135 - HB3 LYS 76 far 0 69 0 - 9.1-9.4 HB2 GLU 122 - HB3 LYS 48 far 0 51 0 - 9.4-13.0 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 7 assignments used, quality = 1.00: * HD2 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.0-3.7 3.6=100 HD3 LYS 85 + HB3 LYS 85 OK 99 99 100 100 2.0-3.6 3.6=100 HD2 LYS 85 - HB3 LYS 76 far 0 69 0 - 5.6-8.2 HD3 LYS 85 - HB3 LYS 76 far 0 66 0 - 5.9-7.4 HB2 LEU 126 - HB3 LYS 76 far 0 69 0 - 7.6-8.5 HB2 LEU 79 - HB3 LYS 76 far 0 34 0 - 7.9-8.1 HB3 LEU 79 - HB3 LYS 76 far 0 55 0 - 8.4-8.6 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 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 2.0-3.7 3.6=100 HG3 LYS 48 + HB2 LYS 48 OK 38 38 100 100 2.2-3.0 2.9=100 HG3 LYS 48 + HB3 LYS 48 OK 30 30 100 100 2.5-3.0 2.9=100 HD2 LYS 85 - HB3 LYS 76 far 0 66 0 - 5.6-8.2 HD3 LYS 85 - HB3 LYS 76 far 0 69 0 - 5.9-7.4 HB2 LEU 126 - HB3 LYS 76 far 0 67 0 - 7.6-8.5 HB2 LEU 79 - HB3 LYS 76 far 0 49 0 - 7.9-8.1 HB3 LEU 79 - HB3 LYS 76 far 0 42 0 - 8.4-8.6 Violated in 0 structures by 0.00 A. Peak 2601 from cnoeabs.peaks (2.95, 1.86, 31.43 ppm; 6.80 A): 6 out of 9 assignments used, quality = 1.00: * HE2 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.2-4.0 4.8=100 HE3 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.0-4.5 4.8=100 HE3 LYS 48 + HB2 LYS 48 OK 69 69 100 100 2.8-5.4 4.9=100 HE2 LYS 48 + HB2 LYS 48 OK 69 69 100 100 3.6-4.9 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 56 56 100 100 2.9-4.6 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 56 56 100 100 3.4-4.6 4.9=100 HE2 LYS 85 - HB3 LYS 76 far 10 69 15 - 4.3-8.7 HE3 LYS 85 - HB3 LYS 76 poor 8 68 30 38 4.9-8.7 10052/8891=15, ~2255=9...(4) HA VAL 71 - HB3 LYS 76 far 0 45 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 2602 from cnoeabs.peaks (2.94, 1.86, 31.43 ppm; 6.80 A): 6 out of 9 assignments used, quality = 1.00: * HE3 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.0-4.5 4.8=100 HE2 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.2-4.0 4.8=100 HE3 LYS 48 + HB2 LYS 48 OK 69 69 100 100 2.8-5.4 4.9=100 HE2 LYS 48 + HB2 LYS 48 OK 67 67 100 100 3.6-4.9 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 56 56 100 100 2.9-4.6 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 54 54 100 100 3.4-4.6 4.9=100 HE2 LYS 85 - HB3 LYS 76 far 10 68 15 - 4.3-8.7 HE3 LYS 85 - HB3 LYS 76 poor 8 69 30 39 4.9-8.7 8336/8891=16, ~2255=9...(4) HA VAL 71 - HB3 LYS 76 far 0 36 0 - 8.3-8.8 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 2.1-2.4 6961=100, 6962/1.8=80...(37) H CYS 121 - HG LEU 79 far 0 45 0 - 8.3-9.1 H LYS 85 - HG LEU 79 far 0 58 0 - 8.8-9.0 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 2.7-3.2 2573=100, 3.0/6961=52...(40) Violated in 0 structures by 0.00 A. Peak 2606 from cnoeabs.peaks (1.70, 1.32, 25.93 ppm; 3.29 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.9-3.0 3.0=100 HB3 GLU 81 - HG2 LYS 85 far 0 65 0 - 4.8-5.3 HB3 ARG 109 - HG LEU 79 far 0 39 0 - 5.5-6.7 HD2 LYS 86 - HG2 LYS 85 far 0 100 0 - 5.7-6.9 HB3 GLU 81 - HG LEU 79 far 0 31 0 - 7.4-7.8 HD2 LYS 86 - HG LEU 79 far 0 58 0 - 9.7-10.2 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 5 assignments used, quality = 1.00: * HB3 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.5-2.8 3.0=100 HB3 LYS 76 - HG2 LYS 85 far 0 100 0 - 7.1-7.7 HB3 LEU 126 - HG LEU 79 far 0 40 0 - 8.0-9.3 HG LEU 69 - HG LEU 79 far 0 58 0 - 8.3-8.7 HB3 LYS 76 - HG LEU 79 far 0 58 0 - 8.8-9.2 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 6 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 - 5.0-5.3 QB ALA 135 - HG2 LYS 85 far 0 100 0 - 6.2-6.6 HG3 LYS 76 - HG2 LYS 85 far 0 99 0 - 7.4-7.9 HD2 LYS 76 - HG2 LYS 85 far 0 97 0 - 8.9-9.3 HG3 LYS 85 - HG LEU 79 far 0 58 0 - 9.4-9.8 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 7 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 2.2-3.0 3.0=100 HB3 LEU 79 + HG LEU 79 OK 46 46 100 100 2.4-2.5 3.0=100 HB2 LEU 79 + HG LEU 79 OK 28 28 100 100 3.0-3.0 3.0=100 HG2 ARG 109 - HG LEU 79 far 9 58 15 - 3.4-5.3 HG3 ARG 109 - HG LEU 79 far 0 52 0 - 4.5-6.4 HB2 LEU 126 - HG LEU 79 far 0 58 0 - 8.0-9.6 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 7 assignments used, quality = 1.00: * HD3 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.2-3.0 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 3.0-3.0 3.0=100 HB3 LEU 79 + HG LEU 79 OK 34 34 100 100 2.4-2.5 3.0=100 HG2 ARG 109 - HG LEU 79 far 8 52 15 - 3.4-5.3 HG3 ARG 109 - HG LEU 79 far 0 58 0 - 4.5-6.4 HB2 LEU 126 - HG LEU 79 far 0 57 0 - 8.0-9.6 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 2.1-4.2 3.5=100 HE3 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.2-4.0 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 2.2-4.0 3.5=100 HE2 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.1-4.2 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 2.1-2.6 6962=100, 6961/1.8=88...(40) Violated in 0 structures by 0.00 A. Peak 2616 from cnoeabs.peaks (4.22, 1.52, 25.93 ppm; 3.95 A increased from 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 85 + HG3 LYS 85 OK 100 100 100 100 3.8-3.9 2574=100, 2573/1.8=93...(41) Violated in 0 structures by 0.00 A. Peak 2617 from cnoeabs.peaks (1.70, 1.52, 25.93 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.2-2.4 3.0=100 HB3 GLU 81 - HG3 LYS 85 far 0 65 0 - 3.5-4.2 HD2 LYS 86 - HG3 LYS 85 far 0 100 0 - 6.2-7.3 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 2.9-3.0 3.0=100 HB3 LYS 76 - HG3 LYS 85 far 0 100 0 - 5.3-6.1 HB3 LEU 126 - HG3 LYS 85 far 0 81 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 2619 from cnoeabs.peaks (1.32, 1.52, 25.93 ppm; 2.66 A): 1 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 far 8 83 10 - 2.4-5.6 HD3 LYS 76 - HG3 LYS 85 far 0 73 0 - 5.9-8.0 HG12 ILE 83 - HG3 LYS 85 far 0 90 0 - 8.3-8.8 HG LEU 79 - HG3 LYS 85 far 0 95 0 - 9.4-9.8 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 4 assignments used, quality = 1.00: * HD2 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 85 + HG3 LYS 85 OK 99 99 100 100 2.3-3.0 3.0=100 HB2 LEU 126 - HG3 LYS 85 far 0 100 0 - 9.2-10.7 HB3 LEU 79 - HG3 LYS 85 far 0 89 0 - 9.7-10.2 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 4 assignments used, quality = 1.00: * HD3 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 85 + HG3 LYS 85 OK 99 99 100 100 2.3-3.0 3.0=100 HB2 LEU 126 - HG3 LYS 85 far 0 99 0 - 9.2-10.7 HB3 LEU 79 - HG3 LYS 85 far 0 71 0 - 9.7-10.2 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 2.0-4.2 3.5=100 HE3 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.6-4.1 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 2.6-4.1 3.5=100 HE2 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.0-4.2 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 4.2-4.6 6961/3.0=89, 6962/3.0=88...(40) H LYS 85 + HD3 LYS 85 OK 96 96 100 100 4.2-4.6 6961/3.0=89, 6962/3.0=88...(40) Violated in 0 structures by 0.00 A. Peak 2627 from cnoeabs.peaks (4.22, 1.57, 28.74 ppm; 4.34 A increased from 4.08 A): 1 out of 2 assignments used, quality = 0.86: HA LYS 85 + HD3 LYS 85 OK 86 96 90 100 3.5-5.2 2573/3.0=83, 2574/3.0=71...(39) ! HA LYS 85 - HD2 LYS 85 poor 20 100 20 100 3.6-5.3 2573/3.0=83, 2574/3.0=71...(40) Violated in 3 structures by 0.07 A. Peak 2628 from cnoeabs.peaks (1.70, 1.57, 28.74 ppm; 4.75 A): 3 out of 6 assignments used, quality = 1.00: * HB2 LYS 85 + HD2 LYS 85 OK 100 100 100 100 3.1-4.0 3.6=100 HB2 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.5-4.0 3.6=100 HB3 GLU 81 + HD2 LYS 85 OK 52 65 80 100 4.1-5.9 3.0/8786=68, ~8779=42...(25) HB3 GLU 81 - HD3 LYS 85 far 6 58 10 - 4.1-6.1 HD2 LYS 86 - HD3 LYS 85 far 0 96 0 - 7.5-9.1 HD2 LYS 86 - HD2 LYS 85 far 0 100 0 - 8.1-9.3 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 5 assignments used, quality = 1.00: * HB3 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.0-3.7 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 0 100 0 - 5.6-8.2 HB3 LYS 76 - HD3 LYS 85 far 0 95 0 - 5.9-7.4 HB3 LEU 126 - HD3 LYS 85 far 0 73 0 - 9.6-12.5 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 6 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 2.2-3.0 3.0=100 HG LEU 87 - HD3 LYS 85 far 4 75 5 - 3.3-7.2 HG LEU 87 - HD2 LYS 85 far 0 83 0 - 4.1-6.9 HD3 LYS 76 - HD3 LYS 85 far 0 66 0 - 4.8-9.0 HD3 LYS 76 - HD2 LYS 85 far 0 73 0 - 5.0-8.1 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 2.3-3.0 3.0=100 HG3 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.3-3.0 3.0=100 HG3 LYS 76 - HD3 LYS 85 far 0 93 0 - 5.6-7.8 HG3 LYS 76 - HD2 LYS 85 far 0 99 0 - 6.0-8.2 HD2 LYS 76 - HD3 LYS 85 far 0 90 0 - 6.4-8.5 HD2 LYS 76 - HD2 LYS 85 far 0 97 0 - 6.6-8.9 QB ALA 135 - HD3 LYS 85 far 0 95 0 - 7.8-8.9 QB ALA 135 - HD2 LYS 85 far 0 100 0 - 7.8-8.8 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 2.4-3.0 2.9=100 HE3 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.3-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.3-3.0 2.9=100 HE3 LYS 85 + HD3 LYS 85 OK 95 95 100 100 2.4-3.0 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 2.3-3.0 2.9=100 HE2 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.4-3.0 2.9=100 HE3 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.4-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 95 95 100 100 2.3-3.0 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 4.2-4.6 6961/3.0=88, 6962/3.0=86...(40) H LYS 85 + HD2 LYS 85 OK 96 96 100 100 4.2-4.6 6961/3.0=88, 6962/3.0=86...(40) Violated in 0 structures by 0.00 A. Peak 2638 from cnoeabs.peaks (4.22, 1.57, 28.74 ppm; 4.43 A increased from 4.17 A): 2 out of 6 assignments used, quality = 0.97: * HA LYS 85 + HD3 LYS 85 OK 95 100 95 100 3.5-5.2 2573/3.0=85, 2576=73...(39) HA LYS 85 + HD2 LYS 85 OK 33 96 35 100 3.6-5.3 2573/3.0=85, 2574/3.0=73...(40) HA ILE 101 - HD2 LYS 61 far 0 53 0 - 6.5-11.5 HA ILE 101 - HD3 LYS 61 far 0 53 0 - 7.2-11.3 HB THR 102 - HD2 LYS 61 far 0 55 0 - 9.0-14.4 HB THR 102 - HD3 LYS 61 far 0 55 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 2639 from cnoeabs.peaks (1.70, 1.57, 28.74 ppm; 3.49 A): 2 out of 8 assignments used, quality = 0.95: * HB2 LYS 85 + HD3 LYS 85 OK 90 100 90 100 2.5-4.0 3.6=93, 1.8/2640=36...(49) HB2 LYS 85 + HD2 LYS 85 OK 48 96 50 100 3.1-4.0 3.6=93, 1.8/2640=34...(50) HB3 GLU 81 - HD2 LYS 85 far 0 58 0 - 4.1-5.9 HB3 GLU 81 - HD3 LYS 85 far 0 65 0 - 4.1-6.1 HB ILE 58 - HD2 LYS 61 far 0 58 0 - 5.9-9.9 HB ILE 58 - HD3 LYS 61 far 0 58 0 - 6.2-10.1 HD2 LYS 86 - HD3 LYS 85 far 0 100 0 - 7.5-9.1 HD2 LYS 86 - HD2 LYS 85 far 0 96 0 - 8.1-9.3 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 5 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=48...(43) HB3 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.0-3.7 3.6=98, ~2639=31...(44) HB3 LYS 76 - HD2 LYS 85 far 0 95 0 - 5.6-8.2 HB3 LYS 76 - HD3 LYS 85 far 0 100 0 - 5.9-7.4 HB3 LEU 126 - HD3 LYS 85 far 0 81 0 - 9.6-12.5 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 8 assignments used, quality = 1.00: * HG2 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.3-3.0 3.0=100 HG LEU 87 - HD3 LYS 85 far 4 83 5 - 3.3-7.2 QB ALA 60 - HD2 LYS 61 far 2 46 5 - 3.2-6.2 QB ALA 60 - HD3 LYS 61 far 2 46 5 - 3.3-6.4 HG LEU 87 - HD2 LYS 85 far 0 75 0 - 4.1-6.9 HD3 LYS 76 - HD3 LYS 85 far 0 73 0 - 4.8-9.0 HD3 LYS 76 - HD2 LYS 85 far 0 66 0 - 5.0-8.1 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 2.3-3.0 3.0=100 HG3 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.3-3.0 3.0=100 HG3 LYS 76 - HD3 LYS 85 far 0 99 0 - 5.6-7.8 HG13 ILE 101 - HD2 LYS 61 far 0 27 0 - 5.9-10.4 HG3 LYS 76 - HD2 LYS 85 far 0 93 0 - 6.0-8.2 HD2 LYS 76 - HD3 LYS 85 far 0 97 0 - 6.4-8.5 HG13 ILE 101 - HD3 LYS 61 far 0 27 0 - 6.5-10.2 HD2 LYS 76 - HD2 LYS 85 far 0 90 0 - 6.6-8.9 QB ALA 135 - HD3 LYS 85 far 0 100 0 - 7.8-8.9 QB ALA 135 - HD2 LYS 85 far 0 95 0 - 7.8-8.8 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 2.3-3.0 2.9=100 HE3 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.4-3.0 2.9=100 HE2 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.4-3.0 2.9=100 HE3 LYS 85 + HD2 LYS 85 OK 95 95 100 100 2.3-3.0 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 - HD2 LYS 61 far 0 36 0 - 5.1-11.3 HB2 HIS 14 - HD3 LYS 61 far 0 36 0 - 6.2-11.4 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 2.4-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.3-3.0 2.9=100 HE3 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.3-3.0 2.9=100 HE2 LYS 85 + HD2 LYS 85 OK 95 95 100 100 2.4-3.0 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 - HD2 LYS 61 far 0 43 0 - 5.1-11.3 HB2 HIS 14 - HD3 LYS 61 far 0 43 0 - 6.2-11.4 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 14 assignments used, quality = 1.00: * HA LYS 85 + HE2 LYS 85 OK 100 100 100 100 3.1-5.9 5.8=100 HA LYS 93 + HE2 LYS 93 OK 99 99 100 100 2.5-5.4 3017/3.0=96, 5.9=95...(28) HA PHE 45 + HE3 LYS 48 OK 99 99 100 100 2.0-5.3 8186/3.6=76...(7) HA PHE 45 + HE2 LYS 48 OK 99 99 100 100 2.6-4.5 8186/3.6=76...(7) HA LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.9-5.5 5.8=100 HA LYS 93 + HE3 LYS 93 OK 92 92 100 100 3.7-5.6 3017/3.0=96, 5.9=95...(31) HB THR 92 - HE2 LYS 93 far 8 83 10 - 5.7-8.7 HB THR 92 - HE3 LYS 93 far 4 73 5 - 6.0-8.4 HA ILE 101 - HE2 LYS 61 far 0 74 0 - 7.3-12.3 HA PHE 43 - HE3 LYS 48 far 0 68 0 - 7.6-11.2 HA ILE 101 - HE3 LYS 61 far 0 74 0 - 7.8-12.9 HA PHE 43 - HE2 LYS 48 far 0 68 0 - 8.0-10.2 HB THR 102 - HE3 LYS 61 far 0 76 0 - 9.4-15.9 HB THR 102 - HE2 LYS 61 far 0 76 0 - 9.7-15.2 Violated in 0 structures by 0.00 A. Peak 2650 from cnoeabs.peaks (1.70, 2.95, 41.80 ppm; 4.24 A): 6 out of 19 assignments used, quality = 1.00: HD2 LYS 93 + HE2 LYS 93 OK 78 78 100 100 2.4-3.0 3.0=100 HD2 LYS 93 + HE3 LYS 93 OK 69 69 100 100 2.2-2.7 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 65 65 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 65 65 100 100 2.2-3.0 3.0=100 * HB2 LYS 85 + HE2 LYS 85 OK 55 100 55 100 3.1-4.9 4.8=68, 2639/2.9=49...(49) HB2 LYS 85 + HE3 LYS 85 OK 54 99 55 100 2.1-5.1 4.8=68, 2639/2.9=49...(49) HB3 GLU 81 - HE3 LYS 85 far 9 63 15 - 4.2-7.6 HB3 GLU 81 - HE2 LYS 85 far 7 65 10 - 3.1-7.5 HG3 ARG 89 - HE3 LYS 93 far 0 62 0 - 4.8-9.1 HG3 ARG 89 - HE2 LYS 93 far 0 71 0 - 5.9-10.2 HG LEU 97 - HE2 LYS 93 far 0 90 0 - 6.7-10.3 HD2 LYS 86 - HE3 LYS 85 far 0 99 0 - 7.1-9.9 HD2 LYS 86 - HE2 LYS 85 far 0 100 0 - 7.3-9.9 HB3 LEU 95 - HE2 LYS 93 far 0 100 0 - 7.5-11.0 HB ILE 58 - HE3 LYS 61 far 0 81 0 - 7.6-10.7 HG LEU 97 - HE3 LYS 93 far 0 81 0 - 7.6-10.2 HB ILE 58 - HE2 LYS 61 far 0 81 0 - 8.1-10.6 HB3 LEU 95 - HE3 LYS 93 far 0 94 0 - 8.8-11.3 HG3 ARG 89 - HE3 LYS 85 far 0 68 0 - 9.6-15.7 Violated in 0 structures by 0.00 A. Peak 2651 from cnoeabs.peaks (1.86, 2.95, 41.80 ppm; 4.60 A): 9 out of 14 assignments used, quality = 1.00: * HB3 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.2-4.0 4.8=86, 3.0/2652=43...(45) HB3 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.0-4.5 4.8=86, 2640/2.9=42...(45) HB3 LYS 48 + HE3 LYS 48 OK 94 94 100 100 2.9-4.6 4.9=84, 2.9/1220=28...(34) HB3 LYS 48 + HE2 LYS 48 OK 94 94 100 100 3.4-4.6 4.9=84, 6443/7.0=27...(34) HB2 LYS 48 + HE2 LYS 48 OK 94 99 95 100 3.6-4.9 4.9=84, 2264/3.6=28...(32) HB2 LYS 93 + HE2 LYS 93 OK 85 85 100 100 4.0-4.6 2.9/3105=77, 5.1=72...(53) HB2 LYS 48 + HE3 LYS 48 OK 64 99 65 100 2.8-5.4 4.9=84, 2264/3.6=28...(32) HB3 LYS 93 + HE2 LYS 93 OK 60 60 100 100 3.9-4.4 2.9/3105=77, 5.1=72...(52) HB3 LYS 93 + HE3 LYS 93 OK 52 52 100 100 4.0-4.5 5.1=72, ~3105=61...(53) HB3 LYS 76 - HE2 LYS 85 far 10 100 10 - 4.3-8.7 HB2 LYS 93 - HE3 LYS 93 far 4 75 5 - 4.8-5.4 HB3 LYS 76 - HE3 LYS 85 far 0 98 0 - 4.9-8.7 HB3 LEU 126 - HE2 LYS 85 far 0 81 0 - 9.3-13.5 HB3 LEU 126 - HE3 LYS 85 far 0 78 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 2652 from cnoeabs.peaks (1.32, 2.95, 41.80 ppm; 3.68 A): 2 out of 13 assignments used, quality = 1.00: * HG2 LYS 85 + HE2 LYS 85 OK 95 100 95 100 2.1-4.2 3.5=100 HG2 LYS 85 + HE3 LYS 85 OK 94 99 95 100 2.2-4.0 3.5=100 HG LEU 87 - HE3 LYS 85 far 4 80 5 - 2.7-8.3 HD3 LYS 76 - HE2 LYS 85 far 4 73 5 - 4.0-10.2 HD3 LYS 76 - HE3 LYS 85 far 4 70 5 - 4.0-9.0 QB ALA 60 - HE3 LYS 61 far 3 65 5 - 4.0-7.1 QB ALA 60 - HE2 LYS 61 far 0 65 0 - 4.0-7.2 HG LEU 87 - HE2 LYS 85 far 0 83 0 - 4.4-8.5 HB3 ARG 49 - HE3 LYS 48 far 0 78 0 - 6.5-9.9 HB3 ARG 49 - HE2 LYS 48 far 0 78 0 - 7.5-9.8 QB ALA 60 - HE2 LYS 93 far 0 89 0 - 7.9-11.8 QB ALA 60 - HE3 LYS 93 far 0 79 0 - 8.0-11.2 HG12 ILE 83 - HE2 LYS 85 far 0 90 0 - 9.8-12.8 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 16 assignments used, quality = 1.00: * HG3 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.0-4.2 3.5=100 HG2 LYS 93 + HE2 LYS 93 OK 99 99 100 100 2.2-3.4 3.8=100 HG3 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.6-4.1 3.5=100 HG2 LYS 93 + HE3 LYS 93 OK 92 92 100 100 3.4-4.0 3.8=100 HG3 LYS 76 - HE2 LYS 85 far 0 99 0 - 4.8-9.1 HG3 LYS 76 - HE3 LYS 85 far 0 97 0 - 5.1-9.1 HD2 LYS 76 - HE2 LYS 85 far 0 97 0 - 5.6-9.9 HD2 LYS 76 - HE3 LYS 85 far 0 94 0 - 5.6-9.8 HG13 ILE 101 - HE2 LYS 61 far 0 39 0 - 7.2-11.1 QB ALA 135 - HE3 LYS 85 far 0 99 0 - 7.2-9.4 QB ALA 135 - HE2 LYS 85 far 0 100 0 - 7.5-9.5 HG13 ILE 101 - HE3 LYS 61 far 0 39 0 - 7.8-11.7 HG13 ILE 101 - HE3 LYS 93 far 0 49 0 - 8.5-12.7 HG13 ILE 101 - HE2 LYS 93 far 0 57 0 - 9.0-13.7 HB2 GLU 122 - HE2 LYS 48 far 0 96 0 - 9.4-12.6 HB2 GLU 122 - HE3 LYS 48 far 0 96 0 - 9.7-12.8 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 10 assignments used, quality = 1.00: * HD2 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.4-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.3-3.0 2.9=100 HD3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.3-3.0 2.9=100 HD3 LYS 85 + HE3 LYS 85 OK 97 97 100 100 2.4-3.0 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 - HE2 LYS 85 far 0 100 0 - 8.6-12.5 HB2 LEU 126 - HE3 LYS 85 far 0 99 0 - 8.7-12.8 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 12 assignments used, quality = 1.00: * HD3 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.3-3.0 2.9=100 HD3 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.4-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.4-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 97 97 100 100 2.3-3.0 2.9=100 HG3 LYS 48 + HE3 LYS 48 OK 65 65 100 100 2.0-4.1 3.6=100 HG3 LYS 48 + HE2 LYS 48 OK 65 65 100 100 2.2-3.6 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 - HE2 LYS 85 far 0 99 0 - 8.6-12.5 HB2 LEU 126 - HE3 LYS 85 far 0 98 0 - 8.7-12.8 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 14 assignments used, quality = 1.00: HA PHE 45 + HE3 LYS 48 OK 98 99 100 99 2.0-5.3 8186/3.6=62...(7) HA LYS 93 + HE2 LYS 93 OK 97 97 100 100 2.5-5.4 3017/3.0=88...(28) HA PHE 45 + HE2 LYS 48 OK 94 96 100 99 2.6-4.5 8186/3.6=62...(7) HA LYS 85 + HE2 LYS 85 OK 89 99 90 100 3.1-5.9 2573/3.5=91, 2574/3.5=81...(39) HA LYS 93 + HE3 LYS 93 OK 89 98 90 100 3.7-5.6 3017/3.0=88, 3046/3.8=85...(31) * HA LYS 85 + HE3 LYS 85 OK 85 100 85 100 2.9-5.5 2573/3.5=91, 2574/3.5=81...(39) HB THR 92 - HE2 LYS 93 far 0 78 0 - 5.7-8.7 HB THR 92 - HE3 LYS 93 far 0 81 0 - 6.0-8.4 HA ILE 101 - HE2 LYS 61 far 0 88 0 - 7.3-12.3 HA PHE 43 - HE3 LYS 48 far 0 67 0 - 7.6-11.2 HA ILE 101 - HE3 LYS 61 far 0 88 0 - 7.8-12.9 HA PHE 43 - HE2 LYS 48 far 0 63 0 - 8.0-10.2 HB THR 102 - HE3 LYS 61 far 0 90 0 - 9.4-15.9 HB THR 102 - HE2 LYS 61 far 0 90 0 - 9.7-15.2 Violated in 0 structures by 0.00 A. Peak 2661 from cnoeabs.peaks (1.70, 2.94, 41.80 ppm; 3.97 A): 6 out of 19 assignments used, quality = 1.00: HD2 LYS 93 + HE3 LYS 93 OK 76 76 100 100 2.2-2.7 3.0=100 HD2 LYS 93 + HE2 LYS 93 OK 74 74 100 100 2.4-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 64 64 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 60 60 100 100 2.2-3.0 3.0=100 * HB2 LYS 85 + HE3 LYS 85 OK 45 100 45 100 2.1-5.1 4.8=56, 2639/2.9=45...(49) HB2 LYS 85 + HE2 LYS 85 OK 40 99 40 100 3.1-4.9 4.8=56, 2639/2.9=45...(49) HB3 GLU 81 - HE2 LYS 85 far 6 63 10 - 3.1-7.5 HB3 GLU 81 - HE3 LYS 85 far 3 65 5 - 4.2-7.6 HG3 ARG 89 - HE3 LYS 93 far 0 69 0 - 4.8-9.1 HG3 ARG 89 - HE2 LYS 93 far 0 67 0 - 5.9-10.2 HG LEU 97 - HE2 LYS 93 far 0 86 0 - 6.7-10.3 HD2 LYS 86 - HE3 LYS 85 far 0 100 0 - 7.1-9.9 HD2 LYS 86 - HE2 LYS 85 far 0 99 0 - 7.3-9.9 HB3 LEU 95 - HE2 LYS 93 far 0 98 0 - 7.5-11.0 HB ILE 58 - HE3 LYS 61 far 0 94 0 - 7.6-10.7 HG LEU 97 - HE3 LYS 93 far 0 89 0 - 7.6-10.2 HB ILE 58 - HE2 LYS 61 far 0 94 0 - 8.1-10.6 HB3 LEU 95 - HE3 LYS 93 far 0 99 0 - 8.8-11.3 HG3 ARG 89 - HE3 LYS 85 far 0 71 0 - 9.6-15.7 Violated in 0 structures by 0.00 A. Peak 2662 from cnoeabs.peaks (1.86, 2.94, 41.80 ppm; 4.46 A): 9 out of 14 assignments used, quality = 1.00: * HB3 LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.0-4.5 4.8=79, 2640/2.9=41...(45) HB3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.2-4.0 4.8=79, 3.0/2652=41...(45) HB3 LYS 48 + HE3 LYS 48 OK 93 94 100 100 2.9-4.6 4.9=76, 2.9/1220=26...(34) HB3 LYS 48 + HE2 LYS 48 OK 89 89 100 100 3.4-4.6 4.9=76, 6443/7.0=25...(34) HB2 LYS 93 + HE2 LYS 93 OK 81 81 100 100 4.0-4.6 2.9/3105=85, 3069/3.0=69...(53) HB2 LYS 48 + HE2 LYS 48 OK 76 95 80 100 3.6-4.9 4.9=76, 2264/3.6=27...(32) HB2 LYS 48 + HE3 LYS 48 OK 64 98 65 100 2.8-5.4 4.9=76, 2264/3.6=27...(32) HB3 LYS 93 + HE3 LYS 93 OK 58 58 100 100 4.0-4.5 5.1=66, ~3105=58...(53) HB3 LYS 93 + HE2 LYS 93 OK 56 56 100 100 3.9-4.4 2.9/3105=85, 5.1=66...(52) HB3 LYS 76 - HE2 LYS 85 far 10 98 10 - 4.3-8.7 HB2 LYS 93 - HE3 LYS 93 far 0 83 0 - 4.8-5.4 HB3 LYS 76 - HE3 LYS 85 far 0 100 0 - 4.9-8.7 HB3 LEU 126 - HE2 LYS 85 far 0 78 0 - 9.3-13.5 HB3 LEU 126 - HE3 LYS 85 far 0 81 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 2663 from cnoeabs.peaks (1.32, 2.94, 41.80 ppm; 3.63 A increased from 3.23 A): 2 out of 13 assignments used, quality = 0.99: HG2 LYS 85 + HE2 LYS 85 OK 94 99 95 100 2.1-4.2 3.5=100 * HG2 LYS 85 + HE3 LYS 85 OK 90 100 90 100 2.2-4.0 3.5=100 HG LEU 87 - HE3 LYS 85 far 4 83 5 - 2.7-8.3 HD3 LYS 76 - HE3 LYS 85 far 0 73 0 - 4.0-9.0 QB ALA 60 - HE3 LYS 61 far 0 79 0 - 4.0-7.1 HD3 LYS 76 - HE2 LYS 85 far 0 70 0 - 4.0-10.2 QB ALA 60 - HE2 LYS 61 far 0 79 0 - 4.0-7.2 HG LEU 87 - HE2 LYS 85 far 0 80 0 - 4.4-8.5 HB3 ARG 49 - HE3 LYS 48 far 0 77 0 - 6.5-9.9 HB3 ARG 49 - HE2 LYS 48 far 0 72 0 - 7.5-9.8 QB ALA 60 - HE2 LYS 93 far 0 84 0 - 7.9-11.8 QB ALA 60 - HE3 LYS 93 far 0 87 0 - 8.0-11.2 HG12 ILE 83 - HE2 LYS 85 far 0 87 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 2664 from cnoeabs.peaks (1.52, 2.94, 41.80 ppm; 3.75 A): 4 out of 16 assignments used, quality = 1.00: HG2 LYS 93 + HE3 LYS 93 OK 98 98 100 100 3.4-4.0 3.8=97, 3052/3.0=74...(35) HG2 LYS 93 + HE2 LYS 93 OK 96 96 100 100 2.2-3.4 3.8=97, 1.8/3105=85...(31) * HG3 LYS 85 + HE3 LYS 85 OK 85 100 85 100 2.6-4.1 3.5=100 HG3 LYS 85 + HE2 LYS 85 OK 74 99 75 100 2.0-4.2 3.5=100 HG3 LYS 76 - HE2 LYS 85 far 0 97 0 - 4.8-9.1 HG3 LYS 76 - HE3 LYS 85 far 0 99 0 - 5.1-9.1 HD2 LYS 76 - HE2 LYS 85 far 0 94 0 - 5.6-9.9 HD2 LYS 76 - HE3 LYS 85 far 0 97 0 - 5.6-9.8 HG13 ILE 101 - HE2 LYS 61 far 0 49 0 - 7.2-11.1 QB ALA 135 - HE3 LYS 85 far 0 100 0 - 7.2-9.4 QB ALA 135 - HE2 LYS 85 far 0 99 0 - 7.5-9.5 HG13 ILE 101 - HE3 LYS 61 far 0 49 0 - 7.8-11.7 HG13 ILE 101 - HE3 LYS 93 far 0 56 0 - 8.5-12.7 HG13 ILE 101 - HE2 LYS 93 far 0 54 0 - 9.0-13.7 HB2 GLU 122 - HE2 LYS 48 far 0 92 0 - 9.4-12.6 HB2 GLU 122 - HE3 LYS 48 far 0 96 0 - 9.7-12.8 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 10 assignments used, quality = 1.00: * HD2 LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.3-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.4-3.0 2.9=100 HD3 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.4-3.0 2.9=100 HD3 LYS 85 + HE2 LYS 85 OK 97 97 100 100 2.3-3.0 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 - HE2 LYS 85 far 0 99 0 - 8.6-12.5 HB2 LEU 126 - HE3 LYS 85 far 0 100 0 - 8.7-12.8 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 12 assignments used, quality = 1.00: * HD3 LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.4-3.0 2.9=100 HD3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.3-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.3-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 97 97 100 100 2.4-3.0 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 61 64 95 100 2.0-4.1 3.6=98, 1.8/1220=24...(34) HG3 LYS 48 + HE2 LYS 48 OK 60 60 100 100 2.2-3.6 3.6=98, 1.8/1220=19...(34) HB2 LEU 126 - HE2 LYS 85 far 0 98 0 - 8.6-12.5 HB2 LEU 126 - HE3 LYS 85 far 0 99 0 - 8.7-12.8 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 62 87 100 71 2.9-3.3 7008/6991=34, 11698=21...(9) H ILE 91 - HA LYS 86 far 0 71 0 - 7.7-8.3 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 2.6-3.0 3.0=100 HG13 ILE 83 - HA LYS 86 far 0 100 0 - 6.0-6.4 HB2 ARG 89 - HA LYS 86 far 0 89 0 - 6.5-9.2 HB3 ARG 89 - HA LYS 86 far 0 90 0 - 6.7-9.1 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 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2674 from cnoeabs.peaks (1.39, 3.93, 57.01 ppm; 4.18 A increased from 3.71 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 86 + HA LYS 86 OK 100 100 100 100 3.6-4.0 3.9=100 HB VAL 82 - HA LYS 86 far 0 85 0 - 6.0-6.2 HB2 ARG 109 - HA LYS 86 far 0 97 0 - 7.1-8.9 Violated in 0 structures by 0.00 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 2.3-3.5 2715=87, 6983/6979=59...(17) HB2 LYS 76 - HA LYS 86 far 0 97 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 2676 from cnoeabs.peaks (1.70, 3.93, 57.01 ppm; 4.07 A): 1 out of 5 assignments used, quality = 1.00: * HD2 LYS 86 + HA LYS 86 OK 100 100 100 100 2.2-3.3 2726=100, 1.8/2737=81...(28) HB2 LYS 85 - HA LYS 86 far 0 100 0 - 4.8-5.4 HG3 ARG 89 - HA LYS 86 far 0 73 0 - 6.9-10.1 HB3 ARG 109 - HA LYS 86 far 0 81 0 - 7.0-8.7 HB3 GLU 81 - HA LYS 86 far 0 68 0 - 8.5-8.8 Violated in 0 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 2.6-3.8 2737=100, 1.8/2726=77...(27) Violated in 0 structures by 0.00 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 4.3-5.2 3.0/2737=93, 3.0/2726=91...(32) HE3 LYS 86 + HA LYS 86 OK 100 100 100 100 4.6-5.1 3.0/2737=93, 3.0/2726=91...(26) HB3 TRP 88 + HA LYS 86 OK 92 100 100 92 3.9-4.4 6998/6991=46...(10) 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: * HE3 LYS 86 + HA LYS 86 OK 100 100 100 100 4.6-5.1 6.3=100 HE2 LYS 86 + HA LYS 86 OK 100 100 100 100 4.3-5.2 6.3=100 HB3 TRP 88 + HA LYS 86 OK 98 100 100 98 3.9-4.4 6999/6991=74...(10) 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 1 assignment used, quality = 1.00: * H LEU 87 + HA LYS 86 OK 100 100 100 100 2.7-3.0 3.6=100 Violated in 0 structures by 0.00 A. Peak 2681 from cnoeabs.peaks (7.55, 1.92, 28.31 ppm; 4.15 A increased from 3.90 A): 1 out of 11 assignments used, quality = 1.00: * H LYS 86 + HB2 LYS 86 OK 100 100 100 100 3.7-4.0 4.0=100 H TRP 88 - HB2 LYS 86 poor 16 87 25 72 4.3-4.8 7008/6992=43...(5) H ILE 91 - HB2 ARG 89 far 0 25 0 - 4.7-6.0 H TRP 88 - HB2 ARG 89 far 0 33 0 - 4.7-6.3 H TRP 88 - HB3 ARG 89 far 0 36 0 - 4.9-6.3 H ILE 91 - HB3 ARG 89 far 0 27 0 - 5.7-6.0 H LYS 86 - HB2 ARG 89 far 0 44 0 - 8.0-10.7 H ILE 91 - HB2 LYS 86 far 0 71 0 - 8.4-9.8 H LYS 86 - HB3 ARG 89 far 0 47 0 - 8.5-10.7 H LEU 95 - HB3 ARG 89 far 0 37 0 - 9.1-10.5 H LEU 95 - HB2 ARG 89 far 0 34 0 - 9.1-10.2 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 6 assignments used, quality = 1.00: * HA LYS 86 + HB2 LYS 86 OK 100 100 100 100 2.6-3.0 3.0=100 HA LYS 86 - HB2 ARG 89 far 0 44 0 - 6.5-9.2 HA LYS 86 - HB3 ARG 89 far 0 47 0 - 6.7-9.1 HA PHE 106 - HB2 LYS 86 far 0 68 0 - 8.7-10.5 HA3 GLY 94 - HB3 ARG 89 far 0 28 0 - 9.6-10.9 HA3 GLY 94 - HB2 ARG 89 far 0 26 0 - 9.7-10.8 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 - 5.9-9.6 HB3 LYS 86 - HB2 ARG 89 far 0 44 0 - 6.2-9.7 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 8 assignments used, quality = 1.00: * HG2 LYS 86 + HB2 LYS 86 OK 100 100 100 100 2.3-2.4 2.9=100 HG3 LYS 93 - HB3 ARG 89 far 0 28 0 - 6.6-8.9 HG3 LYS 93 - HB2 ARG 89 far 0 26 0 - 6.8-8.7 HG2 LYS 86 - HB3 ARG 89 far 0 47 0 - 7.7-11.2 HG2 LYS 86 - HB2 ARG 89 far 0 44 0 - 7.8-11.3 HB VAL 82 - HB2 LYS 86 far 0 85 0 - 8.6-8.8 HB2 ARG 109 - HB2 LYS 86 far 0 97 0 - 9.1-11.7 HB VAL 82 - HB2 ARG 89 far 0 32 0 - 9.5-11.5 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 2.4-2.6 2.9=100 HG3 LYS 86 - HB2 ARG 89 far 0 44 0 - 7.8-11.3 HG3 LYS 86 - HB3 ARG 89 far 0 47 0 - 8.0-11.3 HB2 LYS 76 - HB2 ARG 89 far 0 41 0 - 9.2-11.1 HB2 LYS 76 - HB2 LYS 86 far 0 97 0 - 9.5-10.1 HG13 ILE 101 - HB3 ARG 89 far 0 31 0 - 9.7-10.9 HG13 ILE 101 - HB2 ARG 89 far 0 29 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 2687 from cnoeabs.peaks (1.70, 1.92, 28.31 ppm; 3.53 A): 2 out of 14 assignments used, quality = 0.47: 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 2.4-3.0 2.8=100 ! HD2 LYS 86 - HB2 LYS 86 far 10 100 10 - 3.6-4.0 HD2 LYS 93 - HB2 ARG 89 far 0 28 0 - 4.5-6.7 HD2 LYS 93 - HB3 ARG 89 far 0 30 0 - 4.6-6.9 HB2 LYS 85 - HB2 LYS 86 far 0 100 0 - 5.3-6.2 HG3 ARG 89 - HB2 LYS 86 far 0 73 0 - 6.3-10.2 HB2 LYS 85 - HB2 ARG 89 far 0 44 0 - 7.7-10.3 HD2 LYS 86 - HB2 ARG 89 far 0 44 0 - 8.4-12.1 HD2 LYS 86 - HB3 ARG 89 far 0 47 0 - 8.5-12.1 HB2 LYS 85 - HB3 ARG 89 far 0 47 0 - 8.9-10.5 HG LEU 97 - HB2 ARG 89 far 0 34 0 - 9.0-10.6 HB3 ARG 109 - HB2 LYS 86 far 0 81 0 - 9.0-10.5 HG LEU 97 - HB3 ARG 89 far 0 37 0 - 9.0-10.4 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 5 assignments used, quality = 1.00: * HD3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 3.5-3.9 3.5=100 HD3 LYS 86 - HB3 ARG 89 far 0 47 0 - 8.7-11.7 HG LEU 72 - HB2 ARG 89 far 0 35 0 - 8.9-10.2 HD3 LYS 86 - HB2 ARG 89 far 0 44 0 - 8.9-11.8 HG LEU 72 - HB3 ARG 89 far 0 38 0 - 9.2-10.4 Violated in 2 structures by 0.02 A. Peak 2689 from cnoeabs.peaks (3.06, 1.92, 28.31 ppm; 5.07 A): 3 out of 6 assignments used, quality = 1.00: HE3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 4.3-4.4 4.9=100 * HE2 LYS 86 + HB2 LYS 86 OK 100 100 100 100 5.2-5.3 4.9=100 HB3 TRP 88 + HB2 LYS 86 OK 24 100 35 67 5.1-6.1 6998/6992=35...(4) HB3 TRP 88 - HB2 ARG 89 lone 4 44 55 18 4.8-6.4 7017/8934=18 HB3 TRP 88 - HB3 ARG 89 lone 1 47 45 5 4.8-6.3 7017/8934=4 HE3 LYS 86 - HB2 ARG 89 far 0 44 0 - 9.8-13.3 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 6 assignments used, quality = 1.00: * HE3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 4.3-4.4 4.9=100 HE2 LYS 86 + HB2 LYS 86 OK 100 100 100 100 5.2-5.3 4.9=100 HB3 TRP 88 + HB2 LYS 86 OK 24 100 35 70 5.1-6.1 6999/6992=37...(4) HB3 TRP 88 - HB2 ARG 89 lone 6 44 70 19 4.8-6.4 7017/8934=18 HB3 TRP 88 - HB3 ARG 89 lone 1 46 45 5 4.8-6.3 7017/8934=4 HE3 LYS 86 - HB2 ARG 89 far 0 44 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 2692 from cnoeabs.peaks (7.55, 2.18, 28.31 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 86 + HB3 LYS 86 OK 100 100 100 100 3.3-3.9 4.0=100 H TRP 88 - HB3 LYS 86 far 9 87 10 - 4.3-5.2 H ILE 91 - HB3 LYS 86 far 0 71 0 - 8.6-10.1 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 6 assignments used, quality = 1.00: * HA LYS 86 + HB3 LYS 86 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 PRO 129 + HG2 PRO 129 OK 61 61 100 100 2.3-2.3 2.3=100 HD3 PRO 129 + HG2 PRO 129 OK 61 61 100 100 2.7-2.7 2.3=100 HA LEU 29 - HB2 GLN 25 far 0 74 0 - 5.5-7.0 HA PHE 106 - HB3 LYS 86 far 0 68 0 - 7.9-10.5 HA2 GLY 143 - HB3 LYS 86 far 0 100 0 - 9.4-14.3 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 12 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 - 5.0-7.1 HB3 ARG 89 - HB3 LYS 86 far 0 90 0 - 5.9-9.6 HB2 ARG 89 - HB3 LYS 86 far 0 89 0 - 6.2-9.7 HB3 LEU 132 - HG2 PRO 129 far 0 63 0 - 6.8-6.9 HB2 GLN 62 - HB2 GLN 25 far 0 73 0 - 7.6-9.2 HG3 PRO 12 - HB2 GLN 25 far 0 76 0 - 7.9-15.5 HB2 PRO 118 - HG2 PRO 129 far 0 65 0 - 8.0-9.4 HG13 ILE 83 - HB3 LYS 86 far 0 100 0 - 8.0-8.9 HB3 GLU 122 - HG2 PRO 129 far 0 39 0 - 8.3-10.8 HG2 PRO 12 - HB2 GLN 25 far 0 73 0 - 8.6-14.8 HB2 MET 59 - HB2 GLN 25 far 0 78 0 - 9.5-12.9 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 6 assignments used, quality = 1.00: * HG2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 2.4-2.6 2.9=100 HG2 LYS 24 - HB2 GLN 25 far 0 56 0 - 5.2-6.9 HB VAL 82 - HB3 LYS 86 far 0 85 0 - 8.3-8.7 HG LEU 132 - HG2 PRO 129 far 0 58 0 - 8.9-9.1 HB3 LEU 39 - HB2 GLN 25 far 0 68 0 - 9.5-11.3 HB2 ARG 109 - HB3 LYS 86 far 0 97 0 - 9.6-11.3 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 3.0-3.0 2.9=100 HB3 LEU 29 - HB2 GLN 25 far 0 60 0 - 6.9-8.6 HB2 LYS 76 - HB3 LYS 86 far 0 97 0 - 9.6-10.5 HB3 LEU 66 - HB2 GLN 25 far 0 63 0 - 9.8-12.4 QB ALA 134 - HG2 PRO 129 far 0 60 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 2698 from cnoeabs.peaks (1.70, 2.18, 28.31 ppm; 3.51 A): 1 out of 8 assignments used, quality = 1.00: * HD2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 2.7-3.4 3.5=100 HG LEU 26 - HB2 GLN 25 far 0 71 0 - 3.9-5.8 HB2 LYS 85 - HB3 LYS 86 far 0 100 0 - 5.2-6.5 HG3 ARG 89 - HB3 LYS 86 far 0 73 0 - 7.6-10.8 HG LEU 66 - HB2 GLN 25 far 0 52 0 - 8.0-11.4 HB3 ARG 109 - HB3 LYS 86 far 0 81 0 - 8.3-11.5 HB3 LEU 95 - HB2 GLN 25 far 0 78 0 - 9.0-11.2 HB ILE 58 - HB2 GLN 25 far 0 78 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 2699 from cnoeabs.peaks (1.80, 2.18, 28.31 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 86 + HB3 LYS 86 OK 100 100 100 100 2.1-2.8 3.5=100 HB3 LYS 24 - HB2 GLN 25 far 0 78 0 - 4.4-6.8 HB3 MET 68 - HB2 GLN 25 far 0 52 0 - 9.2-11.7 HG LEU 39 - HB2 GLN 25 far 0 42 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 2700 from cnoeabs.peaks (3.06, 2.18, 28.31 ppm; 5.36 A): 3 out of 6 assignments used, quality = 1.00: HE3 LYS 86 + HB3 LYS 86 OK 100 100 100 100 3.7-4.5 4.9=100 * HE2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 4.3-4.8 4.9=100 HB3 TRP 88 + HB3 LYS 86 OK 47 100 75 63 4.3-6.5 6998/4.6=38, 2678/3.0=21...(4) HB2 TYR 27 - HB2 GLN 25 far 0 77 0 - 6.3-6.8 HB3 ASP 65 - HB2 GLN 25 far 0 52 0 - 6.4-10.0 HB2 PHE 67 - HB2 GLN 25 far 0 52 0 - 9.0-11.4 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 6 assignments used, quality = 1.00: * HE3 LYS 86 + HB3 LYS 86 OK 100 100 100 100 3.7-4.5 4.9=100 HE2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 4.3-4.8 4.9=100 HB3 TRP 88 + HB3 LYS 86 OK 49 100 75 65 4.3-6.5 6999/4.6=40, 2678/3.0=22...(4) HB2 TYR 27 - HB2 GLN 25 far 0 77 0 - 6.3-6.8 HB3 ASP 65 - HB2 GLN 25 far 0 54 0 - 6.4-10.0 HB2 PHE 67 - HB2 GLN 25 far 0 54 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 2703 from cnoeabs.peaks (7.55, 1.39, 24.82 ppm; 4.53 A increased from 3.82 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 86 + HG2 LYS 86 OK 100 100 100 100 4.0-4.5 6983/1.8=97, 4.9=79...(20) H TRP 88 - HG2 LYS 86 far 0 87 0 - 6.2-6.7 Violated in 0 structures by 0.00 A. Peak 2704 from cnoeabs.peaks (3.93, 1.39, 24.82 ppm; 4.13 A increased from 3.68 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 86 + HG2 LYS 86 OK 100 100 100 100 3.6-4.0 3.9=100 HA PHE 106 - HG2 LYS 86 far 0 68 0 - 8.5-10.8 HA2 GLY 143 - HG2 LYS 86 far 0 100 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 2705 from cnoeabs.peaks (1.92, 1.39, 24.82 ppm; 3.39 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.3-2.4 2.9=100 HB3 ARG 89 - HG2 LYS 86 far 0 90 0 - 7.7-11.2 HB2 ARG 89 - HG2 LYS 86 far 0 89 0 - 7.8-11.3 HG13 ILE 83 - HG2 LYS 86 far 0 100 0 - 8.5-9.5 HB3 ARG 141 - HG2 LYS 86 far 0 63 0 - 10.0-11.1 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 2.4-2.6 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 1 assignment used, quality = 1.00: * HG3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 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 5 assignments used, quality = 1.00: * HD2 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 LYS 85 - HG2 LYS 86 far 0 100 0 - 6.4-7.3 HG3 ARG 89 - HG2 LYS 86 far 0 73 0 - 8.4-12.5 HB3 ARG 109 - HG2 LYS 86 far 0 81 0 - 9.1-10.5 HG3 ARG 141 - HG2 LYS 86 far 0 87 0 - 9.9-13.1 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 2.3-2.7 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: HE3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.0-2.9 3.9=100 * HE2 LYS 86 + HG2 LYS 86 OK 100 100 100 100 3.2-3.9 3.9=100 HB3 TRP 88 - HG2 LYS 86 far 0 100 0 - 6.7-7.8 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 2.0-2.9 3.9=100 HE2 LYS 86 + HG2 LYS 86 OK 100 100 100 100 3.2-3.9 3.9=100 HB3 TRP 88 - HG2 LYS 86 far 0 100 0 - 6.7-7.8 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 2.5-3.4 6983=100, 6979/2675=62...(16) H TRP 88 - HG3 LYS 86 far 0 87 0 - 5.2-6.1 Violated in 0 structures by 0.00 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 2.3-3.5 2675=100, 6979/6983=64...(17) HA PHE 106 - HG3 LYS 86 far 0 68 0 - 7.3-11.2 Violated in 0 structures by 0.00 A. Peak 2716 from cnoeabs.peaks (1.92, 1.47, 24.82 ppm; 3.33 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.4-2.6 2.9=100 HG13 ILE 83 - HG3 LYS 86 far 0 100 0 - 6.8-8.7 HB2 ARG 89 - HG3 LYS 86 far 0 89 0 - 7.8-11.3 HB3 ARG 89 - HG3 LYS 86 far 0 90 0 - 8.0-11.3 HB2 ARG 140 - HG3 LYS 86 far 0 97 0 - 9.7-12.9 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 3.0-3.0 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 - 7.5-11.8 HB VAL 82 - HG3 LYS 86 far 0 85 0 - 7.7-8.8 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 2.3-2.6 3.0=100 HB2 LYS 85 - HG3 LYS 86 far 0 100 0 - 4.9-6.6 HB3 ARG 109 - HG3 LYS 86 far 0 81 0 - 7.4-10.3 HG3 ARG 89 - HG3 LYS 86 far 0 73 0 - 8.2-12.4 HB3 GLU 81 - HG3 LYS 86 far 0 68 0 - 9.2-10.2 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 2.9-3.0 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 2.1-3.3 3.9=100 * HE2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 3.2-4.0 3.9=100 HB3 TRP 88 - HG3 LYS 86 far 0 100 0 - 5.8-7.6 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 2.1-3.3 3.9=100 HE2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 3.2-4.0 3.9=100 HB3 TRP 88 - HG3 LYS 86 far 0 100 0 - 5.8-7.6 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 4.4-5.1 6995=98, 6988/6983=89...(6) H SER 138 - HG3 LYS 86 far 0 68 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 2725 from cnoeabs.peaks (7.55, 1.70, 29.40 ppm; 4.13 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.1-3.1 6983/3.0=73, 6985/1.8=73...(24) H TRP 88 - HD2 LYS 86 far 0 87 0 - 5.1-6.5 H ILE 91 - HD2 LYS 86 far 0 71 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 2726 from cnoeabs.peaks (3.93, 1.70, 29.40 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.2-3.3 2676=100, 2737/1.8=85...(28) HA PHE 106 - HD2 LYS 86 far 0 68 0 - 7.8-9.8 HA2 GLY 143 - HD2 LYS 86 far 0 100 0 - 9.6-13.6 Violated in 0 structures by 0.00 A. Peak 2727 from cnoeabs.peaks (1.92, 1.70, 29.40 ppm; 2.98 A): 0 out of 7 assignments used, quality = 0.00: ! HB2 LYS 86 - HD2 LYS 86 far 0 100 0 - 3.6-4.0 HG13 ILE 83 - HD2 LYS 86 far 0 100 0 - 6.5-7.0 HB2 ARG 89 - HD2 LYS 86 far 0 89 0 - 8.4-12.1 HB3 ARG 89 - HD2 LYS 86 far 0 90 0 - 8.5-12.1 HB ILE 136 - HD2 LYS 86 far 0 100 0 - 9.4-10.1 HB3 ARG 141 - HD2 LYS 86 far 0 63 0 - 9.4-10.6 HB2 ARG 140 - HD2 LYS 86 far 0 97 0 - 9.7-11.1 Violated in 20 structures by 0.90 A. Peak 2728 from cnoeabs.peaks (2.18, 1.70, 29.40 ppm; 3.47 A increased from 3.09 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.7-3.4 3.5=98, 2739/1.8=82...(39) Violated in 0 structures by 0.00 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 2.9-3.0 3.0=100 HB VAL 82 - HD2 LYS 86 far 0 85 0 - 7.3-7.6 HB2 ARG 109 - HD2 LYS 86 far 0 97 0 - 8.6-10.0 Violated in 0 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 2.3-2.6 3.0=100 QB ALA 134 - HD2 LYS 86 far 0 97 0 - 9.0-9.9 HB2 LYS 76 - HD2 LYS 86 far 0 97 0 - 9.5-10.4 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 2 assignments used, quality = 1.00: * HD3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 80 - HD2 LYS 86 far 0 89 0 - 9.9-10.5 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 2.2-2.6 3.0=100 HE3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.8-3.0 3.0=100 HB3 TRP 88 - HD2 LYS 86 far 0 100 0 - 5.8-7.5 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: HE2 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.2-2.6 3.0=100 * HE3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.8-3.0 3.0=100 HB3 TRP 88 - HD2 LYS 86 far 0 100 0 - 5.8-7.5 Violated in 0 structures by 0.00 A. Peak 2736 from cnoeabs.peaks (7.55, 1.80, 29.40 ppm; 4.29 A increased from 4.03 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 86 + HD3 LYS 86 OK 100 100 100 100 3.1-4.3 6985=100, 2725/1.8=81...(22) H TRP 88 - HD3 LYS 86 far 0 87 0 - 5.8-6.7 Violated in 0 structures by 0.00 A. Peak 2737 from cnoeabs.peaks (3.93, 1.80, 29.40 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.6-3.8 2677=86, 3.0/2739=72...(27) HA PHE 106 - HD3 LYS 86 far 0 68 0 - 7.3-10.8 HA2 GLY 143 - HD3 LYS 86 far 0 100 0 - 8.2-13.6 Violated in 0 structures by 0.00 A. Peak 2738 from cnoeabs.peaks (1.92, 1.80, 29.40 ppm; 3.55 A increased from 3.16 A): 1 out of 7 assignments used, quality = 0.90: * HB2 LYS 86 + HD3 LYS 86 OK 90 100 90 100 3.5-3.9 3.5=100 HG13 ILE 83 - HD3 LYS 86 far 0 100 0 - 7.0-8.5 HB3 ARG 89 - HD3 LYS 86 far 0 90 0 - 8.7-11.7 HB2 ARG 89 - HD3 LYS 86 far 0 89 0 - 8.9-11.8 HB3 ARG 141 - HD3 LYS 86 far 0 63 0 - 9.1-11.1 HB2 ARG 140 - HD3 LYS 86 far 0 97 0 - 9.3-12.2 HB ILE 136 - HD3 LYS 86 far 0 100 0 - 9.7-11.7 Violated in 2 structures by 0.03 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 2.1-2.8 2699=68, 2728/1.8=57...(38) Violated in 0 structures by 0.00 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 2.3-2.7 3.0=100 HB VAL 82 - HD3 LYS 86 far 0 85 0 - 7.8-9.1 HB2 ARG 109 - HD3 LYS 86 far 0 97 0 - 8.7-11.3 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 2 assignments used, quality = 1.00: * HG3 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.9-3.0 3.0=100 QB ALA 134 - HD3 LYS 86 far 0 97 0 - 9.8-10.8 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 - 5.5-7.5 HB3 ARG 109 - HD3 LYS 86 far 0 81 0 - 7.6-11.5 HG3 ARG 141 - HD3 LYS 86 far 0 87 0 - 9.3-13.1 HG3 ARG 89 - HD3 LYS 86 far 0 73 0 - 9.6-12.8 HB3 GLU 81 - HD3 LYS 86 far 0 68 0 - 9.7-11.1 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: * HE2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.3-2.9 3.0=100 HE3 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.5-2.9 3.0=100 HB3 TRP 88 - HD3 LYS 86 far 0 100 0 - 6.2-8.0 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 2.5-2.9 3.0=100 HE2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.3-2.9 3.0=100 HB3 TRP 88 - HD3 LYS 86 far 0 100 0 - 6.2-8.0 Violated in 0 structures by 0.00 A. Peak 2747 from cnoeabs.peaks (7.55, 3.06, 42.25 ppm; 4.98 A increased from 4.43 A): 2 out of 5 assignments used, quality = 1.00: * H LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.9-4.9 2725/3.0=81, 6985/3.0=79...(23) H LYS 86 + HE3 LYS 86 OK 100 100 100 100 3.1-5.2 2725/3.0=81, 6985/3.0=79...(22) H TRP 88 - HE2 LYS 86 far 0 87 0 - 7.1-8.3 H TRP 88 - HE3 LYS 86 far 0 87 0 - 7.4-8.2 H LEU 95 - HB3 ASP 30 far 0 82 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 2748 from cnoeabs.peaks (3.93, 3.06, 42.25 ppm; 5.11 A increased from 4.54 A): 3 out of 8 assignments used, quality = 1.00: * HA LYS 86 + HE2 LYS 86 OK 100 100 100 100 4.3-5.2 2737/3.0=88, 2726/3.0=86...(32) HA LYS 86 + HE3 LYS 86 OK 100 100 100 100 4.6-5.1 2737/3.0=88, 2726/3.0=86...(26) HA LEU 29 + HB3 ASP 30 OK 45 93 95 51 5.1-6.2 10847/8446=21...(5) HA3 GLY 94 - HB3 ASP 30 far 0 67 0 - 7.5-9.3 HA2 GLY 143 - HE3 LYS 86 far 0 100 0 - 8.6-13.5 HA PHE 106 - HE2 LYS 86 far 0 68 0 - 8.7-10.0 HA2 GLY 143 - HE2 LYS 86 far 0 100 0 - 8.8-13.4 HA PHE 106 - HE3 LYS 86 far 0 68 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 2749 from cnoeabs.peaks (1.92, 3.06, 42.25 ppm; 4.44 A increased from 3.95 A): 2 out of 14 assignments used, quality = 1.00: HB2 LYS 86 + HE3 LYS 86 OK 100 100 100 100 4.3-4.4 4.9=76, 1.8/2750=67...(42) QE MET 68 + HB3 ASP 30 OK 44 93 60 79 4.0-5.2 8450=62, 3.3/8446=26...(6) ! HB2 LYS 86 - HE2 LYS 86 far 0 100 0 - 5.2-5.3 HG13 ILE 83 - HE2 LYS 86 far 0 100 0 - 7.2-8.2 HB3 ARG 141 - HE2 LYS 86 far 0 63 0 - 7.5-9.0 HB3 ARG 141 - HE3 LYS 86 far 0 63 0 - 8.2-9.7 HG13 ILE 83 - HE3 LYS 86 far 0 100 0 - 8.6-9.5 HB2 ARG 140 - HE2 LYS 86 far 0 97 0 - 8.8-10.2 QE MET 68 - HE3 LYS 34 far 0 68 0 - 8.9-11.6 HB ILE 136 - HE2 LYS 86 far 0 100 0 - 8.9-9.4 QE MET 68 - HE2 LYS 34 far 0 61 0 - 9.3-11.4 HB2 ARG 140 - HE3 LYS 86 far 0 96 0 - 9.5-11.4 HB3 ARG 140 - HE2 LYS 86 far 0 73 0 - 9.7-11.1 HB2 ARG 89 - HE3 LYS 86 far 0 89 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 2750 from cnoeabs.peaks (2.18, 3.06, 42.25 ppm; 4.24 A increased from 3.99 A): 2 out of 3 assignments used, quality = 1.00: HB3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 3.7-4.5 2739/3.0=83, 2728/3.0=76...(33) * HB3 LYS 86 + HE2 LYS 86 OK 25 100 25 100 4.3-4.8 2739/3.0=83, 2728/3.0=76...(36) HG LEU 29 - HB3 ASP 30 far 0 70 0 - 5.9-7.7 Violated in 0 structures by 0.00 A. Peak 2751 from cnoeabs.peaks (1.39, 3.06, 42.25 ppm; 3.25 A): 2 out of 12 assignments used, quality = 1.00: HG2 LYS 86 + HE3 LYS 86 OK 99 100 100 99 2.0-2.9 3.9=59, 1.8/2752=38...(24) * HG2 LYS 86 + HE2 LYS 86 OK 90 100 90 100 3.2-3.9 3.9=59, 3.0/2753=29...(27) HB2 ARG 35 - HB3 ASP 30 far 0 87 0 - 5.1-7.2 HB2 ARG 35 - HE2 LYS 34 far 0 56 0 - 7.9-9.4 HB2 ARG 35 - HE3 LYS 34 far 0 62 0 - 7.9-10.3 HB VAL 82 - HE2 LYS 86 far 0 85 0 - 8.3-9.5 HG2 LYS 36 - HE2 LYS 34 far 0 45 0 - 9.2-11.5 HB VAL 82 - HE3 LYS 86 far 0 85 0 - 9.3-10.3 HB2 ARG 109 - HE2 LYS 86 far 0 97 0 - 9.4-10.3 HG2 LYS 36 - HE3 LYS 34 far 0 51 0 - 9.5-11.8 HB2 LEU 69 - HB3 ASP 30 far 0 95 0 - 9.8-11.3 HB2 ARG 109 - HE3 LYS 86 far 0 97 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 2752 from cnoeabs.peaks (1.47, 3.06, 42.25 ppm; 3.40 A): 2 out of 5 assignments used, quality = 1.00: HG3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.1-3.3 3.9=67, 1.8/2751=39...(24) * HG3 LYS 86 + HE2 LYS 86 OK 75 100 75 100 3.2-4.0 3.9=67, 1.8/2751=36...(27) HB3 LEU 29 - HB3 ASP 30 far 0 79 0 - 3.7-5.2 QB ALA 134 - HE2 LYS 86 far 0 97 0 - 8.4-8.8 QB ALA 134 - HE3 LYS 86 far 0 96 0 - 9.6-10.2 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 10 assignments used, quality = 1.00: * HD2 LYS 86 + HE2 LYS 86 OK 99 100 100 99 2.2-2.6 3.0=87, 3.0/2751=18...(31) HD2 LYS 86 + HE3 LYS 86 OK 99 100 100 99 2.8-3.0 3.0=87, 3.0/2752=21...(24) HB2 LYS 85 - HE3 LYS 86 far 0 100 0 - 6.0-8.2 HB2 LYS 85 - HE2 LYS 86 far 0 100 0 - 6.5-8.1 HG3 ARG 141 - HE2 LYS 86 far 0 87 0 - 7.8-11.1 HG3 ARG 141 - HE3 LYS 86 far 0 87 0 - 8.0-12.0 HB3 ARG 109 - HE2 LYS 86 far 0 81 0 - 8.7-10.4 HB3 LEU 95 - HB3 ASP 30 far 0 97 0 - 8.8-10.6 HB3 GLU 81 - HE2 LYS 86 far 0 68 0 - 9.5-11.1 HB3 ARG 109 - HE3 LYS 86 far 0 80 0 - 9.8-11.0 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 16 assignments used, quality = 1.00: * HD3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.3-2.9 3.0=100 HD3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.5-2.9 3.0=100 HD3 LYS 34 + HE3 LYS 34 OK 69 69 100 100 2.3-2.9 2.9=100 HD2 LYS 34 + HE3 LYS 34 OK 69 69 100 100 2.4-3.0 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 2.4-3.0 2.9=100 HB3 MET 68 - HB3 ASP 30 far 0 70 0 - 5.8-7.4 HG LEU 39 - HB3 ASP 30 far 0 57 0 - 7.9-9.6 HD3 LYS 36 - HE2 LYS 34 far 0 45 0 - 8.3-9.4 HD3 LYS 36 - HE3 LYS 34 far 0 51 0 - 8.5-9.6 HB2 ARG 141 - HE2 LYS 86 far 0 76 0 - 8.8-10.3 HB2 ARG 141 - HE3 LYS 86 far 0 76 0 - 9.1-10.8 HB3 LEU 72 - HB3 ASP 30 far 0 94 0 - 9.2-10.5 HG LEU 72 - HB3 ASP 30 far 0 84 0 - 9.3-10.6 HD3 LYS 36 - HB3 ASP 30 far 0 74 0 - 9.6-12.7 HB VAL 80 - HE2 LYS 86 far 0 89 0 - 9.9-11.4 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; 4.98 A increased from 4.43 A): 2 out of 5 assignments used, quality = 1.00: * H LYS 86 + HE3 LYS 86 OK 100 100 100 100 3.1-5.2 2725/3.0=81, 6985/3.0=79...(22) H LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.9-4.9 2725/3.0=81, 6985/3.0=79...(23) H TRP 88 - HE2 LYS 86 far 0 87 0 - 7.1-8.3 H TRP 88 - HE3 LYS 86 far 0 87 0 - 7.4-8.2 H LEU 95 - HB3 ASP 30 far 0 82 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 2759 from cnoeabs.peaks (3.93, 3.06, 42.25 ppm; 5.11 A increased from 4.54 A): 3 out of 8 assignments used, quality = 1.00: * HA LYS 86 + HE3 LYS 86 OK 100 100 100 100 4.6-5.1 2737/3.0=88, 2726/3.0=86...(26) HA LYS 86 + HE2 LYS 86 OK 100 100 100 100 4.3-5.2 2737/3.0=88, 2726/3.0=86...(32) HA LEU 29 + HB3 ASP 30 OK 45 92 95 51 5.1-6.2 10847/8446=21...(5) HA3 GLY 94 - HB3 ASP 30 far 0 66 0 - 7.5-9.3 HA2 GLY 143 - HE3 LYS 86 far 0 100 0 - 8.6-13.5 HA PHE 106 - HE2 LYS 86 far 0 68 0 - 8.7-10.0 HA2 GLY 143 - HE2 LYS 86 far 0 100 0 - 8.8-13.4 HA PHE 106 - HE3 LYS 86 far 0 68 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 2760 from cnoeabs.peaks (1.92, 3.06, 42.25 ppm; 4.44 A increased from 3.95 A): 2 out of 14 assignments used, quality = 1.00: * HB2 LYS 86 + HE3 LYS 86 OK 100 100 100 100 4.3-4.4 4.9=76, 1.8/2761=67...(42) QE MET 68 + HB3 ASP 30 OK 44 92 60 79 4.0-5.2 8450=61, 3.3/8446=26...(6) HB2 LYS 86 - HE2 LYS 86 far 0 100 0 - 5.2-5.3 HG13 ILE 83 - HE2 LYS 86 far 0 100 0 - 7.2-8.2 HB3 ARG 141 - HE2 LYS 86 far 0 63 0 - 7.5-9.0 HB3 ARG 141 - HE3 LYS 86 far 0 63 0 - 8.2-9.7 HG13 ILE 83 - HE3 LYS 86 far 0 100 0 - 8.6-9.5 HB2 ARG 140 - HE2 LYS 86 far 0 96 0 - 8.8-10.2 QE MET 68 - HE3 LYS 34 far 0 69 0 - 8.9-11.6 HB ILE 136 - HE2 LYS 86 far 0 100 0 - 8.9-9.4 QE MET 68 - HE2 LYS 34 far 0 63 0 - 9.3-11.4 HB2 ARG 140 - HE3 LYS 86 far 0 97 0 - 9.5-11.4 HB3 ARG 140 - HE2 LYS 86 far 0 73 0 - 9.7-11.1 HB2 ARG 89 - HE3 LYS 86 far 0 89 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 2761 from cnoeabs.peaks (2.18, 3.06, 42.25 ppm; 4.24 A increased from 3.99 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 3.7-4.5 2739/3.0=83, 2728/3.0=76...(33) HB3 LYS 86 + HE2 LYS 86 OK 25 100 25 100 4.3-4.8 2739/3.0=83, 2728/3.0=76...(36) HG LEU 29 - HB3 ASP 30 far 0 69 0 - 5.9-7.7 Violated in 0 structures by 0.00 A. Peak 2762 from cnoeabs.peaks (1.39, 3.06, 42.25 ppm; 3.25 A): 2 out of 12 assignments used, quality = 1.00: * HG2 LYS 86 + HE3 LYS 86 OK 99 100 100 99 2.0-2.9 3.9=59, 1.8/2752=38...(24) HG2 LYS 86 + HE2 LYS 86 OK 90 100 90 100 3.2-3.9 3.9=59, 3.0/2764=29...(27) HB2 ARG 35 - HB3 ASP 30 far 0 87 0 - 5.1-7.2 HB2 ARG 35 - HE2 LYS 34 far 0 58 0 - 7.9-9.4 HB2 ARG 35 - HE3 LYS 34 far 0 64 0 - 7.9-10.3 HB VAL 82 - HE2 LYS 86 far 0 85 0 - 8.3-9.5 HG2 LYS 36 - HE2 LYS 34 far 0 47 0 - 9.2-11.5 HB VAL 82 - HE3 LYS 86 far 0 85 0 - 9.3-10.3 HB2 ARG 109 - HE2 LYS 86 far 0 97 0 - 9.4-10.3 HG2 LYS 36 - HE3 LYS 34 far 0 52 0 - 9.5-11.8 HB2 LEU 69 - HB3 ASP 30 far 0 94 0 - 9.8-11.3 HB2 ARG 109 - HE3 LYS 86 far 0 97 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 2763 from cnoeabs.peaks (1.47, 3.06, 42.25 ppm; 3.40 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.1-3.3 3.9=68, 1.8/2762=40...(24) HG3 LYS 86 + HE2 LYS 86 OK 75 100 75 100 3.2-4.0 3.9=68, 1.8/2762=36...(27) HB3 LEU 29 - HB3 ASP 30 far 0 78 0 - 3.7-5.2 QB ALA 134 - HE2 LYS 86 far 0 96 0 - 8.4-8.8 QB ALA 134 - HE3 LYS 86 far 0 97 0 - 9.6-10.2 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 10 assignments used, quality = 1.00: HD2 LYS 86 + HE2 LYS 86 OK 99 100 100 99 2.2-2.6 3.0=87, 3.0/2762=18...(31) * HD2 LYS 86 + HE3 LYS 86 OK 99 100 100 99 2.8-3.0 3.0=87, 3.0/2752=21...(24) HB2 LYS 85 - HE3 LYS 86 far 0 100 0 - 6.0-8.2 HB2 LYS 85 - HE2 LYS 86 far 0 100 0 - 6.5-8.1 HG3 ARG 141 - HE2 LYS 86 far 0 87 0 - 7.8-11.1 HG3 ARG 141 - HE3 LYS 86 far 0 87 0 - 8.0-12.0 HB3 ARG 109 - HE2 LYS 86 far 0 80 0 - 8.7-10.4 HB3 LEU 95 - HB3 ASP 30 far 0 96 0 - 8.8-10.6 HB3 GLU 81 - HE2 LYS 86 far 0 68 0 - 9.5-11.1 HB3 ARG 109 - HE3 LYS 86 far 0 81 0 - 9.8-11.0 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 16 assignments used, quality = 1.00: * HD3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.5-2.9 3.0=100 HD3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.3-2.9 3.0=100 HD3 LYS 34 + HE3 LYS 34 OK 70 70 100 100 2.3-2.9 2.9=100 HD2 LYS 34 + HE3 LYS 34 OK 70 70 100 100 2.4-3.0 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 2.4-3.0 2.9=100 HB3 MET 68 - HB3 ASP 30 far 0 69 0 - 5.8-7.4 HG LEU 39 - HB3 ASP 30 far 0 56 0 - 7.9-9.6 HD3 LYS 36 - HE2 LYS 34 far 0 47 0 - 8.3-9.4 HD3 LYS 36 - HE3 LYS 34 far 0 52 0 - 8.5-9.6 HB2 ARG 141 - HE2 LYS 86 far 0 76 0 - 8.8-10.3 HB2 ARG 141 - HE3 LYS 86 far 0 76 0 - 9.1-10.8 HB3 LEU 72 - HB3 ASP 30 far 0 93 0 - 9.2-10.5 HG LEU 72 - HB3 ASP 30 far 0 83 0 - 9.3-10.6 HD3 LYS 36 - HB3 ASP 30 far 0 73 0 - 9.6-12.7 HB VAL 80 - HE2 LYS 86 far 0 89 0 - 9.9-11.4 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 2.9-2.9 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 - 5.2-5.4 H HIS 14 - HA ASP 16 far 0 58 0 - 6.5-9.2 H LEU 87 - HA ASN 139 far 0 46 0 - 9.9-10.7 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 6 assignments used, quality = 1.00: * HB2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 141 - HA ASN 139 far 0 43 0 - 6.9-7.9 HG2 ARG 144 - HA ASN 139 far 0 40 0 - 7.7-12.6 HG3 ARG 144 - HA ASN 139 far 0 46 0 - 8.7-12.8 HD3 LYS 61 - HA ASP 16 far 0 56 0 - 9.1-15.3 HD2 LYS 61 - HA ASP 16 far 0 56 0 - 9.2-15.9 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 5 assignments used, quality = 1.00: * HB3 LEU 87 + HA LEU 87 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 123 - HA ARG 124 far 0 38 0 - 7.3-7.7 QG2 THR 99 - HA LEU 87 far 0 68 0 - 8.6-9.5 QG2 THR 107 - HA ASP 16 far 0 71 0 - 9.6-15.6 HG3 LYS 61 - HA ASP 16 far 0 48 0 - 9.8-14.7 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 7 assignments used, quality = 1.00: * HG LEU 87 + HA LEU 87 OK 100 100 100 100 3.1-3.9 2.1/2775=86, 4.3=84...(15) HG13 ILE 58 - HA ASP 16 far 4 74 5 - 3.9-8.6 HG12 ILE 58 - HA ASP 16 far 0 67 0 - 5.2-9.7 HG2 LYS 85 - HA LEU 87 far 0 83 0 - 6.8-7.6 QB ALA 104 - HA LEU 87 far 0 83 0 - 8.1-8.8 HG12 ILE 83 - HA ASN 139 far 0 46 0 - 8.2-8.8 HG12 ILE 83 - HA LEU 87 far 0 100 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 2774 from cnoeabs.peaks (0.71, 4.64, 53.94 ppm; 3.42 A increased from 3.22 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-3.3 2802=100, 2803/3.0=62...(17) QD1 LEU 87 - HA LEU 87 far 0 100 0 - 3.9-4.1 QD2 LEU 108 - HA LEU 87 far 0 81 0 - 8.7-9.2 QD2 LEU 87 - HA ASN 139 far 0 46 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 2775 from cnoeabs.peaks (0.71, 4.64, 53.94 ppm; 3.42 A increased from 3.22 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-3.3 2802=100, 2803/3.0=62...(17) ! QD1 LEU 87 - HA LEU 87 far 0 100 0 - 3.9-4.1 QD2 LEU 108 - HA LEU 87 far 0 78 0 - 8.7-9.2 QD2 LEU 87 - HA ASN 139 far 0 46 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 2776 from cnoeabs.peaks (7.54, 4.64, 53.94 ppm; 4.11 A): 1 out of 6 assignments used, quality = 1.00: * H TRP 88 + HA LEU 87 OK 100 100 100 100 2.8-3.3 3.6=100 H ILE 91 - HA LEU 87 far 0 99 0 - 4.7-5.8 H LYS 86 - HA LEU 87 far 0 87 0 - 5.3-5.4 H LYS 86 - HA ASN 139 far 0 35 0 - 7.3-8.3 HD21 ASN 54 - HA ASP 16 far 0 64 0 - 9.3-18.1 H TRP 88 - HA ASN 139 far 0 46 0 - 10.0-11.1 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 2.5-3.6 4.0=100 H TYR 115 - HB3 LEU 64 far 0 99 0 - 8.6-10.0 H ASP 16 - HB3 LEU 64 far 0 79 0 - 8.9-14.2 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 4 assignments used, quality = 1.00: * HA LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLN 111 - HB3 LEU 64 far 0 99 0 - 6.5-7.9 HA GLN 62 - HB3 LEU 64 far 0 77 0 - 7.5-8.4 HG1 THR 110 - HB3 LEU 64 far 0 99 0 - 9.8-12.3 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 0 93 0 - 4.8-5.6 HB3 LEU 97 - HB3 LEU 64 far 0 72 0 - 7.5-10.0 HG12 ILE 101 - HB3 LEU 64 far 0 99 0 - 8.1-10.3 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 2.5-3.0 3.0=100 HG2 LYS 85 - HB2 LEU 87 far 0 83 0 - 5.5-6.8 HG12 ILE 58 - HB3 LEU 64 far 0 89 0 - 6.3-7.0 HG13 ILE 58 - HB3 LEU 64 far 0 95 0 - 7.5-8.0 HG12 ILE 83 - HB2 LEU 87 far 0 100 0 - 7.6-10.3 QB ALA 104 - HB3 LEU 64 far 0 81 0 - 8.0-9.3 HG LEU 79 - HB2 LEU 87 far 0 99 0 - 9.1-12.3 QB ALA 104 - HB2 LEU 87 far 0 83 0 - 9.5-10.5 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: * QD2 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.2-3.2 3.1=100 QD1 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.0-2.5 3.2=100 QD2 LEU 108 - HB3 LEU 64 far 0 79 0 - 4.9-5.6 QD2 LEU 108 - HB2 LEU 87 far 0 81 0 - 8.2-10.4 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 2.0-2.5 3.2=100 QD2 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.2-3.2 3.1=100 QD2 LEU 108 - HB3 LEU 64 far 0 77 0 - 4.9-5.6 QD2 LEU 108 - HB2 LEU 87 far 0 78 0 - 8.2-10.4 Violated in 0 structures by 0.00 A. Peak 2784 from cnoeabs.peaks (7.54, 1.61, 42.32 ppm; 4.70 A increased from 4.43 A): 2 out of 4 assignments used, quality = 1.00: * H TRP 88 + HB2 LEU 87 OK 100 100 100 100 3.4-4.6 4.6=100 H LYS 86 + HB2 LEU 87 OK 78 87 90 100 4.9-6.5 8870/2803=65...(10) H ILE 91 - HB2 LEU 87 far 10 99 10 - 4.2-6.8 H LEU 95 - HB3 LEU 64 far 0 100 0 - 8.9-10.2 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 2.5-3.7 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 2.3-3.0 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 - 9.3-13.0 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 0 83 0 - 5.9-7.2 HG12 ILE 83 - HB3 LEU 87 far 0 100 0 - 7.5-11.1 HG LEU 79 - HB3 LEU 87 far 0 99 0 - 9.2-12.9 QB ALA 104 - HB3 LEU 87 far 0 83 0 - 9.5-9.9 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 2.2-3.2 3.1=100 QD1 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.2-2.6 3.2=100 QD2 LEU 108 - HB3 LEU 87 far 0 81 0 - 8.1-9.7 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: * QD1 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.2-2.6 3.2=100 QD2 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.2-3.2 3.1=100 QD2 LEU 108 - HB3 LEU 87 far 0 78 0 - 8.1-9.7 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 2.2-3.8 7003=100, 2801/2.1=92...(15) H ASP 16 - HG13 ILE 58 far 7 49 15 - 1.9-7.0 H ASP 16 - HG12 ILE 58 far 6 37 15 - 3.4-8.4 H HIS 14 - HG13 ILE 58 far 0 49 0 - 4.9-8.0 H HIS 14 - HG12 ILE 58 far 0 37 0 - 6.4-9.5 H TYR 115 - HG LEU 79 far 0 84 0 - 9.1-9.8 H LEU 87 - HG LEU 79 far 0 85 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 2794 from cnoeabs.peaks (4.64, 1.30, 26.06 ppm; 4.87 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 87 + HG LEU 87 OK 100 100 100 100 3.1-3.9 4.3=100 HA ASP 16 - HG13 ILE 58 poor 12 59 20 - 3.9-8.6 HA ASP 16 - HG12 ILE 58 far 0 46 0 - 5.2-9.7 HA GLN 62 - HG13 ILE 58 far 0 47 0 - 5.4-6.2 HA GLN 62 - HG12 ILE 58 far 0 36 0 - 6.2-7.0 HA PRO 129 - HG LEU 79 far 0 42 0 - 7.4-7.9 HG1 THR 110 - HG LEU 79 far 0 84 0 - 8.5-10.7 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 9 assignments used, quality = 1.00: * HB2 LEU 87 + HG LEU 87 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LEU 79 + HG LEU 79 OK 64 64 100 100 3.0-3.0 3.0=100 HB3 LEU 64 - HG12 ILE 58 far 0 54 0 - 6.3-7.0 HD2 LYS 61 - HG13 ILE 58 far 0 47 0 - 7.0-10.5 HB3 LEU 64 - HG13 ILE 58 far 0 69 0 - 7.5-8.0 HD3 LYS 61 - HG13 ILE 58 far 0 47 0 - 7.8-10.7 HD2 LYS 61 - HG12 ILE 58 far 0 36 0 - 8.1-11.6 HD3 LYS 61 - HG12 ILE 58 far 0 36 0 - 8.6-11.9 HB2 LEU 87 - HG LEU 79 far 0 85 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 2796 from cnoeabs.peaks (1.23, 1.30, 26.06 ppm; 4.11 A): 1 out of 7 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 far 0 46 0 - 4.6-4.9 HG3 LYS 61 - HG13 ILE 58 far 0 40 0 - 7.3-9.2 QG2 THR 107 - HG12 ILE 58 far 0 47 0 - 7.4-8.2 QG2 THR 107 - HG13 ILE 58 far 0 61 0 - 8.5-9.2 HG3 LYS 61 - HG12 ILE 58 far 0 30 0 - 8.7-10.3 HB3 LEU 87 - HG LEU 79 far 0 85 0 - 9.2-12.9 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 7 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 - 7.5-10.4 QD2 LEU 108 - HG LEU 87 far 0 81 0 - 8.2-10.1 QD1 LEU 87 - HG LEU 79 far 0 84 0 - 8.3-9.6 QD2 LEU 108 - HG LEU 79 far 0 62 0 - 9.0-9.3 QD2 LEU 108 - HG12 ILE 58 far 0 37 0 - 9.9-10.4 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 7 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 - 7.5-10.4 QD2 LEU 108 - HG LEU 87 far 0 78 0 - 8.2-10.1 QD1 LEU 87 - HG LEU 79 far 0 85 0 - 8.3-9.6 QD2 LEU 108 - HG LEU 79 far 0 59 0 - 9.0-9.3 QD2 LEU 108 - HG12 ILE 58 far 0 36 0 - 9.9-10.4 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 1.7-3.5 7003/2.1=57, 3.0/2802=57...(20) Violated in 0 structures by 0.00 A. Peak 2802 from cnoeabs.peaks (4.64, 0.71, 22.21 ppm; 2.59 A): 0 out of 2 assignments used, quality = 0.00: ! HA LEU 87 - QD2 LEU 87 far 10 100 10 - 2.2-3.3 HA ASN 139 - QD2 LEU 87 far 0 97 0 - 9.6-11.2 Violated in 18 structures by 0.64 A. Peak 2803 from cnoeabs.peaks (1.61, 0.71, 22.21 ppm; 2.91 A): 1 out of 3 assignments used, quality = 0.98: * HB2 LEU 87 + QD2 LEU 87 OK 98 100 100 98 2.2-3.2 3.1=79, 3.0/2802=39...(13) HB2 LEU 79 - QD2 LEU 87 far 0 83 0 - 7.8-10.7 HG LEU 108 - QD2 LEU 87 far 0 99 0 - 8.4-10.9 Violated in 1 structures by 0.01 A. Peak 2804 from cnoeabs.peaks (1.23, 0.71, 22.21 ppm; 3.16 A increased from 2.97 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.2-3.2 3.1=100 QG2 THR 99 - QD2 LEU 87 far 0 68 0 - 9.2-10.0 QG2 THR 107 - QD2 LEU 87 far 0 95 0 - 9.9-12.3 Violated in 2 structures by 0.00 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 0 83 0 - 4.2-4.5 HG12 ILE 83 - QD2 LEU 87 far 0 100 0 - 6.2-8.9 HG LEU 79 - QD2 LEU 87 far 0 99 0 - 7.5-10.4 QB ALA 104 - QD2 LEU 87 far 0 83 0 - 7.8-9.4 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): 2 out of 3 assignments used, quality = 0.98: * H TRP 88 + QD2 LEU 87 OK 90 100 90 100 2.8-4.8 7013=60, 7008/2801=56...(12) H LYS 86 + QD2 LEU 87 OK 78 87 90 100 3.2-5.0 8870=71, 6967/10036=46...(15) H ILE 91 - QD2 LEU 87 far 0 99 0 - 4.5-5.4 Violated in 2 structures by 0.07 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 3.4-3.5 2801/2.1=82, 4.4=74...(24) Violated in 0 structures by 0.00 A. Peak 2810 from cnoeabs.peaks (4.64, 0.71, 25.72 ppm; 4.13 A increased from 3.88 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 87 + QD1 LEU 87 OK 100 100 100 100 3.9-4.1 4.0=100 Violated in 0 structures by 0.00 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 2.0-2.5 3.2=100 HB2 LEU 79 - QD1 LEU 87 far 0 83 0 - 8.3-9.5 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 2 assignments used, quality = 1.00: * HB3 LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.2-2.6 3.2=100 QG2 THR 99 - QD1 LEU 87 far 0 68 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 2813 from cnoeabs.peaks (1.30, 0.71, 25.72 ppm; 3.04 A): 1 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 far 0 83 0 - 3.5-4.3 HG12 ILE 83 - QD1 LEU 87 far 0 100 0 - 7.6-8.9 HG LEU 79 - QD1 LEU 87 far 0 99 0 - 8.3-9.6 QB ALA 104 - QD1 LEU 87 far 0 83 0 - 9.5-9.9 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; 5.27 A increased from 4.44 A): 3 out of 3 assignments used, quality = 1.00: * H TRP 88 + QD1 LEU 87 OK 100 100 100 100 5.0-5.3 7013/2.1=93, 7012/2.1=87...(11) H LYS 86 + QD1 LEU 87 OK 87 87 100 100 5.0-5.2 8870/2.1=79...(17) H ILE 91 + QD1 LEU 87 OK 64 99 65 100 5.4-5.8 2986/10066=80...(10) Violated in 0 structures by 0.00 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 3.2-3.3 7046=99, 7055/2953=59...(14) H LYS 86 - HA TRP 88 far 0 87 0 - 6.4-7.3 H LEU 95 - HA TRP 88 far 0 100 0 - 8.7-9.2 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 5 assignments used, quality = 1.00: * HB2 TRP 88 + HA TRP 88 OK 100 100 100 100 2.6-2.7 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 far 0 89 0 - 5.7-6.8 HD3 ARG 109 - HA TRP 88 far 0 100 0 - 8.4-10.8 HB3 PHE 38 - HA GLU 120 far 0 66 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 2820 from cnoeabs.peaks (3.07, 4.17, 60.43 ppm; 4.06 A): 1 out of 9 assignments used, quality = 1.00: * HB3 TRP 88 + HA TRP 88 OK 100 100 100 100 3.0-3.0 3.0=100 HA TYR 119 - HA GLU 120 far 0 77 0 - 4.7-4.9 HA2 GLY 78 - HA GLU 120 far 0 80 0 - 6.5-7.9 HB2 PHE 67 - HA PHE 38 far 0 55 0 - 6.7-7.2 HE3 LYS 34 - HA PHE 38 far 0 85 0 - 8.5-9.8 HE2 LYS 34 - HA PHE 38 far 0 80 0 - 8.9-10.1 HA TYR 119 - HA PHE 38 far 0 77 0 - 9.4-10.1 HD3 ARG 49 - HA GLU 120 far 0 82 0 - 9.6-11.0 HE2 LYS 86 - HA TRP 88 far 0 100 0 - 9.6-10.5 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 5 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 41 59 100 70 5.8-6.2 10340/3.8=37...(5) H TYR 70 - HA GLU 120 far 0 88 0 - 8.3-8.9 H TYR 70 - HA PHE 38 far 0 88 0 - 9.5-10.3 HE ARG 49 - HA GLU 120 far 0 85 0 - 9.9-12.2 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 1.9-2.6 2822=98, 8993/8991=44...(16) H GLU 37 - HA PHE 38 far 0 77 0 - 5.1-5.3 H LYS 36 - HA PHE 38 far 0 82 0 - 6.8-7.3 QD PHE 45 - HA GLU 120 far 0 66 0 - 7.6-8.3 QD PHE 45 - HA PHE 38 far 0 66 0 - 8.0-8.8 QD TYR 27 - HA PHE 38 far 0 89 0 - 9.1-10.0 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 3.2-3.3 7046=100, 7055/2953=60...(14) 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 - 6.4-7.3 H LEU 95 - HA TRP 88 far 0 99 0 - 8.7-9.2 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 5 assignments used, quality = 1.00: * HB ILE 91 + HA TRP 88 OK 100 100 100 100 2.5-3.5 2953=100, 7055/7046=57...(17) HG3 GLU 37 - HA PHE 38 far 0 89 0 - 5.2-6.5 QE MET 46 - HA GLU 120 far 0 45 0 - 9.6-10.2 HG2 MET 46 - HA PHE 38 far 0 89 0 - 9.6-11.8 HG2 MET 59 - HA TRP 88 far 0 100 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 2829 from cnoeabs.peaks (7.54, 3.30, 29.09 ppm; 4.15 A): 1 out of 4 assignments used, quality = 1.00: * H TRP 88 + HB2 TRP 88 OK 100 100 100 100 3.5-3.6 4.0=100 H ILE 91 - HB2 TRP 88 far 0 99 0 - 4.8-5.2 H LYS 86 - HB2 TRP 88 far 0 87 0 - 7.5-7.8 H LEU 95 - HB2 TRP 88 far 0 100 0 - 9.2-9.6 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 2.6-2.7 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 - 9.5-10.7 HE3 LYS 86 - HB2 TRP 88 far 0 100 0 - 10.0-10.7 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 3.5-3.7 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 3 assignments used, quality = 1.00: * H TRP 88 + HB3 TRP 88 OK 100 100 100 100 2.2-2.4 4.0=100 H ILE 91 - HB3 TRP 88 far 0 99 0 - 5.5-5.7 H LYS 86 - HB3 TRP 88 far 0 87 0 - 6.1-6.3 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 3.0-3.0 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 - 8.2-10.5 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 2.5-2.6 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 2.4-3.0 3.0=100 HB2 LYS 86 - HA ARG 89 far 0 89 0 - 7.2-9.1 HB3 PRO 98 - HA ARG 89 far 0 87 0 - 9.5-10.6 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 2.3-2.5 3.0=100 HB3 LYS 93 - HA ARG 89 far 0 98 0 - 4.7-5.2 HB ILE 101 - HA ARG 89 far 0 100 0 - 7.1-7.8 HB2 LYS 86 - HA ARG 89 far 0 90 0 - 7.2-9.1 Violated in 0 structures by 0.00 A. Peak 2852 from cnoeabs.peaks (1.67, 4.29, 59.11 ppm; 4.02 A increased from 3.78 A): 1 out of 4 assignments used, quality = 1.00: * HG2 ARG 89 + HA ARG 89 OK 100 100 100 100 3.3-3.9 3.8=100 HD3 LYS 93 - HA ARG 89 far 0 92 0 - 5.3-6.5 HD2 LYS 93 - HA ARG 89 far 0 96 0 - 5.3-6.2 HG LEU 97 - HA ARG 89 far 0 87 0 - 7.2-8.0 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 2.5-3.8 3.8=100 HB3 LEU 95 - HA ARG 89 far 0 78 0 - 9.2-9.7 HD2 LYS 86 - HA ARG 89 far 0 73 0 - 9.5-11.6 HB2 LYS 85 - HA ARG 89 far 0 71 0 - 9.9-10.1 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 99 100 100 99 3.1-5.4 3.0/2853=89, 5.5=81...(5) HD3 ARG 89 + HA ARG 89 OK 93 93 100 99 2.3-5.0 3.0/2853=89, 5.5=81...(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 99 100 100 99 2.3-5.0 3.0/2853=89, 5.5=81...(6) HD2 ARG 89 + HA ARG 89 OK 93 93 100 99 3.1-5.4 3.0/2853=89, 5.5=81...(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 3.5-3.6 3.5=100 H SER 100 - HA ARG 89 far 0 63 0 - 6.7-8.0 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 3.6-3.8 7064=100, 7076/8947=65...(11) Violated in 0 structures by 0.00 A. Peak 2858 from cnoeabs.peaks (4.24, 4.29, 59.11 ppm; 4.37 A increased from 4.11 A): 2 out of 3 assignments used, quality = 0.95: * HB THR 92 + HA ARG 89 OK 90 100 90 100 4.3-4.9 2.1/8947=85, 2999=84...(8) HB THR 99 + HA ARG 89 OK 51 78 100 65 3.8-4.6 2.1/8949=48...(3) HA LYS 93 - HA ARG 89 far 0 68 0 - 6.2-6.6 Violated in 0 structures by 0.00 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 2.4-3.0 3.0=100 HB THR 99 - HB2 ARG 89 far 0 63 0 - 4.1-6.5 HA SER 100 - HB2 ARG 89 far 0 98 0 - 7.0-10.6 HA ARG 89 - HB2 LYS 86 far 0 44 0 - 7.2-9.1 HB THR 99 - HB2 LYS 86 far 0 22 0 - 10.0-13.2 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 - 4.7-6.3 HB2 LYS 86 - HB2 ARG 89 far 0 90 0 - 5.5-9.1 HB3 ARG 89 - HB2 LYS 86 far 0 44 0 - 5.6-9.1 HB ILE 101 - HB2 ARG 89 far 0 100 0 - 8.4-10.5 HG13 ILE 83 - HB2 LYS 86 far 0 37 0 - 8.5-9.3 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 5 assignments used, quality = 1.00: * HG2 ARG 89 + HB2 ARG 89 OK 100 100 100 100 2.2-3.0 2.8=100 HD2 LYS 93 - HB2 ARG 89 far 0 96 0 - 4.5-6.7 HD3 LYS 93 - HB2 ARG 89 far 0 92 0 - 5.1-7.2 HG2 ARG 89 - HB2 LYS 86 far 0 44 0 - 5.8-9.9 HG LEU 97 - HB2 ARG 89 far 0 87 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 2863 from cnoeabs.peaks (1.72, 1.93, 28.79 ppm; 3.08 A): 1 out of 8 assignments used, quality = 1.00: * HG3 ARG 89 + HB2 ARG 89 OK 100 100 100 100 2.4-3.0 2.8=100 HD2 LYS 86 - HB2 LYS 86 far 0 26 0 - 3.6-4.0 HB2 LYS 85 - HB2 LYS 86 far 0 25 0 - 5.3-6.2 HG3 ARG 89 - HB2 LYS 86 far 0 44 0 - 6.3-10.2 HB2 LYS 85 - HB2 ARG 89 far 0 71 0 - 7.7-10.3 HD2 LYS 86 - HB2 ARG 89 far 0 73 0 - 8.4-12.1 HB ILE 83 - HB2 LYS 86 far 0 22 0 - 8.6-8.9 HB3 ARG 109 - HB2 LYS 86 far 0 44 0 - 9.0-10.5 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 2.4-4.0 3.5=100 HD3 ARG 89 + HB2 ARG 89 OK 93 93 100 100 2.6-3.8 3.5=100 HD2 ARG 89 - HB2 LYS 86 far 0 44 0 - 6.4-11.2 HD3 ARG 89 - HB2 LYS 86 far 0 37 0 - 6.6-10.5 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 2.6-3.8 3.5=100 HD2 ARG 89 + HB2 ARG 89 OK 93 93 100 100 2.4-4.0 3.5=100 HD2 ARG 89 - HB2 LYS 86 far 0 37 0 - 6.4-11.2 HD3 ARG 89 - HB2 LYS 86 far 0 44 0 - 6.6-10.5 Violated in 0 structures by 0.00 A. Peak 2866 from cnoeabs.peaks (7.75, 1.93, 28.79 ppm; 4.09 A increased from 3.85 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 90 + HB2 ARG 89 OK 100 100 100 100 2.4-3.9 7032=100, 2874/1.8=77...(10) H GLU 90 - HB2 LYS 86 far 0 44 0 - 6.9-8.3 H SER 100 - HB2 ARG 89 far 0 63 0 - 7.3-9.8 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 2.3-2.5 3.0=100 HB THR 99 - HB3 ARG 89 poor 6 63 45 21 3.2-5.9 ~8949=17, 2891/3.5=3, 4751/3.5=2 HA SER 100 - HB3 ARG 89 far 0 98 0 - 7.0-9.1 HA ARG 89 - HB2 LYS 86 far 0 47 0 - 7.2-9.1 HB THR 99 - HB2 LYS 86 far 0 23 0 - 10.0-13.2 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 ARG 89 - HB2 LYS 86 far 0 47 0 - 5.5-9.1 HB2 LYS 86 - HB3 ARG 89 far 0 89 0 - 5.6-9.1 HG13 ILE 83 - HB2 LYS 86 far 0 34 0 - 8.5-9.3 HB3 PRO 98 - HB3 ARG 89 far 0 87 0 - 9.7-11.9 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 5 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 0 96 0 - 4.6-6.9 HD3 LYS 93 - HB3 ARG 89 far 0 92 0 - 4.6-7.5 HG2 ARG 89 - HB2 LYS 86 far 0 47 0 - 5.8-9.9 HG LEU 97 - HB3 ARG 89 far 0 87 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 2871 from cnoeabs.peaks (1.72, 1.90, 28.79 ppm; 3.10 A): 1 out of 8 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 far 0 28 0 - 3.6-4.0 HB2 LYS 85 - HB2 LYS 86 far 0 27 0 - 5.3-6.2 HG3 ARG 89 - HB2 LYS 86 far 0 47 0 - 6.3-10.2 HD2 LYS 86 - HB3 ARG 89 far 0 73 0 - 8.5-12.1 HB ILE 83 - HB2 LYS 86 far 0 23 0 - 8.6-8.9 HB2 LYS 85 - HB3 ARG 89 far 0 71 0 - 8.9-10.5 HB3 ARG 109 - HB2 LYS 86 far 0 47 0 - 9.0-10.5 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 2.3-3.6 3.5=100 HD3 ARG 89 + HB3 ARG 89 OK 93 93 100 100 2.1-3.6 3.5=100 HD2 ARG 89 - HB2 LYS 86 far 0 47 0 - 6.4-11.2 HD3 ARG 89 - HB2 LYS 86 far 0 40 0 - 6.6-10.5 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 2.1-3.6 3.5=100 HD2 ARG 89 + HB3 ARG 89 OK 93 93 100 100 2.3-3.6 3.5=100 HD2 ARG 89 - HB2 LYS 86 far 0 40 0 - 6.4-11.2 HD3 ARG 89 - HB2 LYS 86 far 0 47 0 - 6.6-10.5 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 3.8-4.0 7033=96, 7032/1.8=75...(9) H GLU 90 - HB2 LYS 86 far 0 47 0 - 6.9-8.3 H SER 100 - HB3 ARG 89 far 0 63 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 2875 from cnoeabs.peaks (4.29, 1.67, 27.30 ppm; 3.83 A increased from 3.40 A): 2 out of 7 assignments used, quality = 1.00: * HA ARG 89 + HG2 ARG 89 OK 100 100 100 100 3.3-3.9 3.8=100 HA ARG 140 + HG2 ARG 140 OK 65 65 100 100 2.7-3.7 3.8=100 HB THR 99 - HG2 ARG 89 far 0 63 0 - 4.2-7.1 HA SER 138 - HG3 ARG 141 far 0 35 0 - 4.2-4.6 HA SER 138 - HG2 ARG 140 far 0 41 0 - 4.7-6.4 HA ARG 140 - HG3 ARG 141 far 0 55 0 - 5.7-7.5 HA SER 100 - HG2 ARG 89 far 0 98 0 - 8.6-11.3 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 7 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 2.4-2.9 2.9=100 HB2 ARG 140 - HG3 ARG 141 far 0 68 0 - 3.8-8.3 HB ILE 136 - HG2 ARG 140 far 0 58 0 - 4.7-5.7 HB2 LYS 86 - HG2 ARG 89 far 0 89 0 - 5.8-9.9 HB ILE 136 - HG3 ARG 141 far 0 49 0 - 8.1-11.3 HG13 ILE 83 - HG2 ARG 140 far 0 62 0 - 9.5-11.2 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 15 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 2.8-3.0 2.9=96, 4744/1.8=40...(29) HB3 ARG 141 + HG3 ARG 141 OK 62 62 100 100 2.4-2.6 2.8=100 HB2 ARG 140 + HG2 ARG 140 OK 46 46 100 100 2.4-2.9 2.9=96, 3.0/4707=31...(31) HB3 LYS 93 - HG2 ARG 89 far 0 98 0 - 3.7-7.5 HB2 ARG 140 - HG3 ARG 141 far 0 38 0 - 3.8-8.3 HB3 ARG 141 - HG2 ARG 140 far 0 73 0 - 3.8-6.4 HB3 ARG 140 - HG3 ARG 141 far 0 66 0 - 4.6-7.4 HB ILE 136 - HG2 ARG 140 far 0 73 0 - 4.7-5.7 HB2 LYS 86 - HG2 ARG 89 far 0 90 0 - 5.8-9.9 HB2 ARG 144 - HG3 ARG 141 far 0 36 0 - 6.8-12.8 HB2 ARG 144 - HG2 ARG 140 far 0 44 0 - 7.8-14.7 HB ILE 136 - HG3 ARG 141 far 0 62 0 - 8.1-11.3 HB ILE 101 - HG2 ARG 89 far 0 100 0 - 9.4-11.3 HG13 ILE 83 - HG2 ARG 140 far 0 70 0 - 9.5-11.2 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 11 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 3 58 5 - 2.7-8.0 HB3 ARG 144 - HG3 ARG 141 far 0 68 0 - 5.5-12.0 HB3 ARG 144 - HG2 ARG 140 far 0 79 0 - 6.4-13.2 HB2 LYS 85 - HG2 ARG 89 far 0 71 0 - 7.3-10.5 HB3 ARG 109 - HG2 ARG 140 far 0 80 0 - 7.9-10.4 HB ILE 83 - HG2 ARG 140 far 0 44 0 - 8.6-9.9 HD2 LYS 86 - HG2 ARG 140 far 0 52 0 - 8.7-10.2 HD2 LYS 86 - HG2 ARG 89 far 0 73 0 - 9.5-12.9 HD2 LYS 86 - HG3 ARG 141 far 0 44 0 - 9.8-12.4 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 96 100 100 96 2.3-3.0 3.0=95, 2889/1.8=17...(4) HD3 ARG 89 + HG2 ARG 89 OK 90 93 100 96 2.3-3.0 3.0=95, 2889/1.8=19...(4) HD2 ARG 140 + HG2 ARG 140 OK 50 50 100 100 2.3-2.9 2.9=100 HD2 ARG 140 - HG3 ARG 141 far 2 42 5 - 3.1-9.9 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 2.3-3.0 3.0=100 HD2 ARG 140 + HG2 ARG 140 OK 74 74 100 100 2.3-2.9 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 2.3-3.0 3.0=100 HD2 ARG 140 - HG3 ARG 141 far 3 63 5 - 3.1-9.9 HD3 ARG 140 - HG3 ARG 141 far 3 54 5 - 3.2-9.9 HD3 ARG 141 - HG2 ARG 140 far 0 44 0 - 5.3-9.7 Violated in 0 structures by 0.00 A. Peak 2883 from cnoeabs.peaks (4.29, 1.72, 27.30 ppm; 3.82 A increased from 3.40 A): 2 out of 5 assignments used, quality = 1.00: * HA ARG 89 + HG3 ARG 89 OK 100 100 100 100 2.5-3.8 3.8=100 HA ARG 140 + HG3 ARG 140 OK 54 54 100 100 3.7-4.0 3.8=100 HB THR 99 - HG3 ARG 89 poor 19 63 30 - 2.6-6.2 HA SER 138 - HG3 ARG 140 far 0 34 0 - 5.0-6.3 HA SER 100 - HG3 ARG 89 far 0 98 0 - 7.0-11.1 Violated in 0 structures by 0.00 A. Peak 2884 from cnoeabs.peaks (1.93, 1.72, 27.30 ppm; 3.10 A increased from 2.92 A): 2 out of 5 assignments used, quality = 1.00: * HB2 ARG 89 + HG3 ARG 89 OK 100 100 100 100 2.4-3.0 2.8=100 HB2 ARG 140 + HG3 ARG 140 OK 66 66 100 100 2.2-3.0 2.9=100 HB ILE 136 - HG3 ARG 140 far 0 48 0 - 4.1-6.3 HB2 LYS 86 - HG3 ARG 89 far 0 89 0 - 6.3-10.2 HB3 PRO 98 - HG3 ARG 89 far 0 87 0 - 8.7-12.8 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 9 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 64 65 100 99 2.5-2.9 2.9=91, 4706/3.8=31...(24) HB2 ARG 140 + HG3 ARG 140 OK 37 37 100 99 2.2-3.0 2.9=91, 4.0/7827=24...(24) HB3 LYS 93 - HG3 ARG 89 far 0 98 0 - 3.6-7.1 HB3 ARG 141 - HG3 ARG 140 far 0 61 0 - 3.8-6.5 HB ILE 136 - HG3 ARG 140 far 0 61 0 - 4.1-6.3 HB2 LYS 86 - HG3 ARG 89 far 0 90 0 - 6.3-10.2 HB ILE 101 - HG3 ARG 89 far 0 100 0 - 7.7-11.4 HB2 ARG 144 - HG3 ARG 140 far 0 35 0 - 8.5-15.5 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 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 HG3 ARG 141 - HG3 ARG 140 far 3 54 5 - 2.7-8.0 HD3 LYS 93 - HG3 ARG 89 far 0 92 0 - 3.6-7.6 HD2 LYS 93 - HG3 ARG 89 far 0 96 0 - 3.7-7.7 HG13 ILE 136 - HG3 ARG 140 far 0 61 0 - 5.6-7.9 HG LEU 97 - HG3 ARG 89 far 0 87 0 - 8.1-10.4 HB2 ARG 145 - HG3 ARG 140 far 0 68 0 - 9.3-18.9 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; 3.07 A increased from 2.89 A): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 89 + HG3 ARG 89 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 89 + HG3 ARG 89 OK 93 93 100 100 2.3-3.0 3.0=100 HD2 ARG 140 + HG3 ARG 140 OK 41 41 100 100 2.3-3.0 2.9=100 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 96 100 100 96 2.3-3.0 3.0=93, 2880/1.8=22...(5) HD2 ARG 89 + HG3 ARG 89 OK 90 93 100 96 2.2-3.0 3.0=93, 2880/1.8=23...(5) HD2 ARG 140 + HG3 ARG 140 OK 62 62 100 100 2.3-3.0 2.9=98, 4710/3.8=25...(19) HD3 ARG 140 + HG3 ARG 140 OK 52 53 100 99 2.4-3.0 2.9=98, 3.4/4744=17...(18) HD3 ARG 141 - HG3 ARG 140 far 0 35 0 - 4.2-9.5 Violated in 0 structures by 0.00 A. Peak 2891 from cnoeabs.peaks (4.29, 3.25, 43.40 ppm; 4.92 A increased from 4.63 A): 3 out of 6 assignments used, quality = 0.98: * HA ARG 89 + HD2 ARG 89 OK 89 100 90 99 3.1-5.4 2853/3.0=85, 5.5=73...(5) HA ARG 89 + HD3 ARG 89 OK 80 81 100 99 2.3-5.0 2853/3.0=85, 5.5=73...(5) HB THR 99 + HD2 ARG 89 OK 27 63 65 66 3.3-6.3 2.1/10114=44, ~10157=20...(4) HB THR 99 - HD3 ARG 89 poor 14 44 50 62 2.0-7.4 ~10114=34, 2.1/10114=25...(4) HA SER 100 - HD3 ARG 89 far 0 76 0 - 6.4-10.5 HA SER 100 - HD2 ARG 89 far 0 98 0 - 7.7-11.1 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 7 assignments used, quality = 1.00: * HB2 ARG 89 + HD2 ARG 89 OK 100 100 100 100 2.4-4.0 3.5=100 HB2 ARG 89 + HD3 ARG 89 OK 81 81 100 100 2.6-3.8 3.5=100 HB2 LYS 86 - HD2 ARG 89 far 0 89 0 - 6.4-11.2 HB2 LYS 86 - HD3 ARG 89 far 0 65 0 - 6.6-10.5 HB3 PRO 98 - HD3 ARG 89 far 0 64 0 - 8.4-13.5 HB3 PRO 98 - HD2 ARG 89 far 0 87 0 - 8.6-12.8 QE MET 68 - HD2 ARG 89 far 0 68 0 - 9.8-13.4 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 9 assignments used, quality = 1.00: * HB3 ARG 89 + HD2 ARG 89 OK 100 100 100 100 2.3-3.6 3.5=100 HB3 ARG 89 + HD3 ARG 89 OK 81 81 100 100 2.1-3.6 3.5=100 HB3 LYS 93 - HD2 ARG 89 far 5 98 5 - 2.7-7.2 HB3 LYS 93 - HD3 ARG 89 far 0 76 0 - 4.3-7.5 HB2 LYS 86 - HD2 ARG 89 far 0 90 0 - 6.4-11.2 HB2 LYS 86 - HD3 ARG 89 far 0 67 0 - 6.6-10.5 HB ILE 101 - HD3 ARG 89 far 0 81 0 - 7.3-11.6 HB ILE 101 - HD2 ARG 89 far 0 100 0 - 8.4-11.8 QE MET 68 - HD2 ARG 89 far 0 99 0 - 9.8-13.4 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 2.3-3.0 3.0=100 HG2 ARG 89 + HD3 ARG 89 OK 81 81 100 100 2.3-3.0 3.0=100 HD2 LYS 93 - HD2 ARG 89 far 5 96 5 - 2.7-6.6 HD3 LYS 93 - HD2 ARG 89 far 5 92 5 - 3.4-7.1 HD2 LYS 93 - HD3 ARG 89 far 0 73 0 - 4.0-7.8 HD3 LYS 93 - HD3 ARG 89 far 0 69 0 - 4.3-8.7 HG LEU 97 - HD2 ARG 89 far 0 87 0 - 7.8-12.2 HG LEU 97 - HD3 ARG 89 far 0 64 0 - 8.2-12.6 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 7 assignments used, quality = 1.00: * HG3 ARG 89 + HD2 ARG 89 OK 100 100 100 100 2.2-3.0 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 - 8.6-12.0 HB2 LYS 85 - HD2 ARG 89 far 0 71 0 - 9.2-12.1 HB3 LEU 95 - HD2 ARG 89 far 0 78 0 - 9.2-13.7 HD2 LYS 86 - HD2 ARG 89 far 0 73 0 - 9.8-13.8 HB3 LEU 95 - HD3 ARG 89 far 0 56 0 - 9.9-14.0 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; 4.99 A increased from 4.70 A): 5 out of 10 assignments used, quality = 1.00: * HA ARG 89 + HD3 ARG 89 OK 99 100 100 99 2.3-5.0 2853/3.0=87, 5.5=76...(5) HA ARG 89 + HD2 ARG 89 OK 72 81 90 99 3.1-5.4 2853/3.0=87, 5.5=76...(5) HA ARG 140 + HD2 ARG 140 OK 48 74 65 100 3.1-5.5 5.4=81, 4706/3.4=77...(28) HA ARG 140 + HD3 ARG 140 OK 44 52 85 100 4.1-5.4 4709/1.8=81, 5.4=81...(28) HB THR 99 + HD2 ARG 89 OK 21 44 70 67 3.3-6.3 2.1/10114=46, ~10157=20...(4) HB THR 99 - HD3 ARG 89 poor 20 63 50 63 2.0-7.4 ~10114=35, 2.1/10114=26...(4) HA SER 138 - HD2 ARG 140 far 0 48 0 - 5.8-8.6 HA SER 100 - HD3 ARG 89 far 0 98 0 - 6.4-10.5 HA SER 138 - HD3 ARG 140 far 0 32 0 - 6.5-8.5 HA SER 100 - HD2 ARG 89 far 0 76 0 - 7.7-11.1 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 11 assignments used, quality = 1.00: * HB2 ARG 89 + HD3 ARG 89 OK 100 100 100 100 2.6-3.8 3.5=100 HB2 ARG 89 + HD2 ARG 89 OK 81 81 100 100 2.4-4.0 3.5=100 HB2 ARG 140 + HD3 ARG 140 OK 57 63 90 100 2.8-4.1 3.4=100 HB2 ARG 140 + HD2 ARG 140 OK 52 87 60 100 2.4-4.1 3.4=100 HB ILE 136 - HD3 ARG 140 far 0 45 0 - 4.3-7.3 HB ILE 136 - HD2 ARG 140 far 0 66 0 - 4.7-6.5 HB2 LYS 86 - HD2 ARG 89 far 0 65 0 - 6.4-11.2 HB2 LYS 86 - HD3 ARG 89 far 0 89 0 - 6.6-10.5 HB3 PRO 98 - HD3 ARG 89 far 0 87 0 - 8.4-13.5 HB3 PRO 98 - HD2 ARG 89 far 0 64 0 - 8.6-12.8 QE MET 68 - HD2 ARG 89 far 0 48 0 - 9.8-13.4 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 19 assignments used, quality = 1.00: * HB3 ARG 89 + HD3 ARG 89 OK 100 100 100 100 2.1-3.6 3.5=100 HB3 ARG 140 + HD2 ARG 140 OK 86 86 100 100 2.2-3.7 3.4=100 HB3 ARG 89 + HD2 ARG 89 OK 81 81 100 100 2.3-3.6 3.5=100 HB3 ARG 140 + HD3 ARG 140 OK 62 62 100 100 2.1-3.7 3.4=100 HB2 ARG 140 + HD2 ARG 140 OK 42 52 80 100 2.4-4.1 3.4=100 HB2 ARG 140 + HD3 ARG 140 OK 35 35 100 100 2.8-4.1 3.4=100 HB3 LYS 93 - HD2 ARG 89 far 4 76 5 - 2.7-7.2 HB ILE 136 - HD3 ARG 140 far 0 58 0 - 4.3-7.3 HB3 LYS 93 - HD3 ARG 89 far 0 98 0 - 4.3-7.5 HB ILE 136 - HD2 ARG 140 far 0 81 0 - 4.7-6.5 HB3 ARG 141 - HD2 ARG 140 far 0 81 0 - 4.8-8.5 HB3 ARG 141 - HD3 ARG 140 far 0 58 0 - 4.8-8.5 HB2 ARG 144 - HD3 ARG 140 far 0 34 0 - 6.2-16.0 HB2 LYS 86 - HD2 ARG 89 far 0 67 0 - 6.4-11.2 HB2 LYS 86 - HD3 ARG 89 far 0 90 0 - 6.6-10.5 HB ILE 101 - HD3 ARG 89 far 0 100 0 - 7.3-11.6 HB2 ARG 144 - HD2 ARG 140 far 0 50 0 - 7.6-16.6 HB ILE 101 - HD2 ARG 89 far 0 81 0 - 8.4-11.8 QE MET 68 - HD2 ARG 89 far 0 78 0 - 9.8-13.4 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 2.3-2.9 2.9=100 HG2 ARG 89 + HD2 ARG 89 OK 81 81 100 100 2.3-3.0 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 4 74 5 - 3.1-9.9 HD2 LYS 93 - HD2 ARG 89 far 4 73 5 - 2.7-6.6 HD3 LYS 93 - HD2 ARG 89 far 3 69 5 - 3.4-7.1 HG3 ARG 141 - HD3 ARG 140 far 3 52 5 - 3.2-9.9 HD2 LYS 93 - HD3 ARG 89 far 0 96 0 - 4.0-7.8 HD3 LYS 93 - HD3 ARG 89 far 0 92 0 - 4.3-8.7 HG13 ILE 136 - HD3 ARG 140 far 0 58 0 - 4.9-8.8 HG13 ILE 136 - HD2 ARG 140 far 0 81 0 - 4.9-7.9 HB2 ARG 145 - HD3 ARG 140 far 0 65 0 - 7.1-18.8 HG LEU 97 - HD2 ARG 89 far 0 64 0 - 7.8-12.2 HG LEU 97 - HD3 ARG 89 far 0 87 0 - 8.2-12.6 HB2 ARG 145 - HD2 ARG 140 far 0 89 0 - 8.7-19.3 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 15 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 2.2-3.0 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 2.4-3.0 2.9=100 HB3 ARG 144 - HD3 ARG 140 far 0 64 0 - 5.3-14.4 HB3 ARG 144 - HD2 ARG 140 far 0 88 0 - 6.2-15.0 HB3 ARG 109 - HD3 ARG 140 far 0 65 0 - 8.0-12.1 HB3 ARG 109 - HD2 ARG 140 far 0 89 0 - 8.1-11.8 HB2 LYS 85 - HD3 ARG 89 far 0 71 0 - 8.6-12.0 HB2 LYS 85 - HD2 ARG 89 far 0 50 0 - 9.2-12.1 HB3 LEU 95 - HD2 ARG 89 far 0 56 0 - 9.2-13.7 HB ILE 83 - HD2 ARG 140 far 0 50 0 - 9.5-11.6 HB ILE 83 - HD3 ARG 140 far 0 34 0 - 9.5-12.2 HD2 LYS 86 - HD2 ARG 89 far 0 52 0 - 9.8-13.8 HB3 LEU 95 - HD3 ARG 89 far 0 78 0 - 9.9-14.0 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 1 assignment used, quality = 1.00: * H GLU 90 + HA GLU 90 OK 100 100 100 100 2.8-2.8 2.9=100 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 2.8-3.0 3.0=100 HB3 GLU 90 + HA GLU 90 OK 78 78 100 100 2.2-2.4 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 3 assignments used, quality = 1.00: * HB3 GLU 90 + HA GLU 90 OK 100 100 100 100 2.2-2.4 3.0=100 HB2 GLU 90 + HA GLU 90 OK 78 78 100 100 2.8-3.0 3.0=100 QE MET 59 - HA GLU 90 far 0 90 0 - 9.0-10.9 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 100 100 100 100 2.6-3.7 2932=100, 2931/2.9=33...(15) HG3 GLU 90 + HA GLU 90 OK 86 90 95 100 3.6-4.0 3.8=85, 1.8/2939=82...(18) HG3 GLU 75 - HA GLU 90 far 0 90 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 2912 from cnoeabs.peaks (2.26, 4.08, 58.53 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.90: HG2 GLU 90 + HA GLU 90 OK 90 90 100 100 2.6-3.7 2939=100, 7042/2.9=27...(15) ! HG3 GLU 90 - HA GLU 90 far 10 100 10 - 3.6-4.0 Violated in 3 structures by 0.03 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 3.5-3.6 3.6=100 H LEU 95 - HA GLU 90 far 0 99 0 - 6.7-6.9 H TRP 88 - HA GLU 90 far 0 99 0 - 7.2-7.4 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 2 assignments used, quality = 1.00: * H LYS 93 + HA GLU 90 OK 100 100 100 100 3.4-3.8 7080=100, 7089/3033=74...(11) H LEU 97 - HA GLU 90 far 0 57 0 - 8.0-9.1 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 2 assignments used, quality = 1.00: * HB2 LYS 93 + HA GLU 90 OK 100 100 100 100 3.3-3.6 3021=100, 1.8/3033=78...(4) HB3 LYS 76 - HA GLU 90 far 0 92 0 - 8.6-9.6 Violated in 2 structures by 0.00 A. Peak 2916 from cnoeabs.peaks (1.89, 4.08, 58.53 ppm; 3.46 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 93 + HA GLU 90 OK 100 100 100 100 2.8-3.3 3033=100, 1.8/3021=70...(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 - 7.6-8.1 HB2 LYS 86 - HA GLU 90 far 0 71 0 - 9.6-11.0 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 2.1-2.9 3.9=99, 7040/1.8=50...(22) 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 2.8-3.0 3.0=100 HA THR 99 - HB2 GLU 90 far 0 68 0 - 9.3-10.4 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 3 assignments used, quality = 1.00: * HG2 GLU 90 + HB2 GLU 90 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLU 90 + HB2 GLU 90 OK 90 90 100 100 2.2-2.5 3.0=100 HG3 GLU 75 - HB2 GLU 90 far 0 90 0 - 5.8-7.9 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 2 assignments used, quality = 1.00: * HG3 GLU 90 + HB2 GLU 90 OK 100 100 100 100 2.2-2.5 3.0=100 HG2 GLU 90 + HB2 GLU 90 OK 90 90 100 100 2.4-3.0 3.0=100 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 2.4-3.4 4.7=84, 7048/2917=69...(18) H TRP 88 - HB2 GLU 90 far 0 99 0 - 5.8-6.4 H LEU 95 - HB2 GLU 90 far 0 99 0 - 8.0-8.9 H LYS 86 - HB2 GLU 90 far 0 71 0 - 8.8-9.8 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 3.4-3.6 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 2.2-2.4 3.0=100 HA THR 99 - HB3 GLU 90 far 0 68 0 - 9.7-10.8 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 2.3-3.0 3.0=100 HG3 GLU 90 + HB3 GLU 90 OK 90 90 100 100 2.4-3.0 3.0=100 HG3 GLU 75 - HB3 GLU 90 far 0 90 0 - 5.6-7.4 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 2.4-3.0 3.0=100 HG2 GLU 90 + HB3 GLU 90 OK 90 90 100 100 2.3-3.0 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 3 assignments used, quality = 1.00: * H ILE 91 + HB3 GLU 90 OK 100 100 100 100 3.7-4.2 4.7=82, 7048/2924=70...(16) H TRP 88 - HB3 GLU 90 far 0 99 0 - 7.4-7.7 H LEU 95 - HB3 GLU 90 far 0 99 0 - 8.0-8.2 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 1.9-3.9 2.9/2932=62, 7041=51...(19) H GLU 90 + HG3 GLU 90 OK 73 73 100 100 2.1-3.4 2924/3.0=51, 2917/3.0=49...(24) H GLU 90 - HG3 GLU 75 far 0 39 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 2932 from cnoeabs.peaks (4.08, 2.27, 36.00 ppm; 3.43 A): 1 out of 5 assignments used, quality = 0.99: * HA GLU 90 + HG2 GLU 90 OK 99 100 100 99 2.6-3.7 2912=83, 2912/1.8=34...(16) HA GLU 90 - HG3 GLU 90 far 7 73 10 - 3.6-4.0 HA GLU 90 - HG3 GLU 75 far 0 39 0 - 7.6-8.8 HA THR 99 - HG2 GLU 90 far 0 68 0 - 8.7-11.2 HA THR 99 - HG3 GLU 90 far 0 43 0 - 9.7-11.3 Violated in 3 structures by 0.04 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 2.4-3.0 3.0=100 HB3 GLU 90 + HG2 GLU 90 OK 78 78 100 100 2.3-3.0 3.0=100 HB2 GLU 90 + HG3 GLU 90 OK 73 73 100 100 2.2-2.5 3.0=100 HB3 GLU 90 + HG3 GLU 90 OK 50 50 100 100 2.4-3.0 3.0=100 HB3 GLU 90 - HG3 GLU 75 far 0 25 0 - 5.6-7.4 HB2 GLU 90 - HG3 GLU 75 far 0 39 0 - 5.8-7.9 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 10 assignments used, quality = 1.00: * HB3 GLU 90 + HG2 GLU 90 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 90 + HG2 GLU 90 OK 78 78 100 100 2.4-3.0 3.0=100 HB3 GLU 90 + HG3 GLU 90 OK 73 73 100 100 2.4-3.0 3.0=100 HB2 GLU 142 + HG3 GLU 142 OK 54 54 100 100 2.3-3.0 3.0=100 HB2 GLU 90 + HG3 GLU 90 OK 50 50 100 100 2.2-2.5 3.0=100 HB3 GLU 90 - HG3 GLU 75 far 0 39 0 - 5.6-7.4 HB2 GLU 90 - HG3 GLU 75 far 0 25 0 - 5.8-7.9 HB3 GLU 75 - HG2 GLU 90 far 0 60 0 - 8.2-10.8 HB3 GLU 75 - HG3 GLU 90 far 0 37 0 - 8.4-9.8 QE MET 59 - HG2 GLU 90 far 0 90 0 - 9.9-12.7 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 = 0.97: * H ILE 91 + HG2 GLU 90 OK 90 100 90 100 2.8-4.9 3.6/2932=72, 2930/3.0=63...(17) H ILE 91 + HG3 GLU 90 OK 70 73 95 100 2.8-4.7 2930/3.0=63, 2923/3.0=63...(18) H TRP 88 - HG2 GLU 90 far 0 99 0 - 5.2-7.0 H TRP 88 - HG3 GLU 90 far 0 71 0 - 5.2-6.8 H LEU 95 - HG2 GLU 90 far 0 99 0 - 6.9-10.1 H ILE 91 - HG3 GLU 75 far 0 39 0 - 7.1-7.8 H LYS 86 - HG3 GLU 90 far 0 45 0 - 8.0-9.3 H LYS 86 - HG2 GLU 90 far 0 71 0 - 8.1-10.6 H LEU 95 - HG3 GLU 90 far 0 70 0 - 8.5-10.2 H LEU 95 - HG3 GLU 75 far 0 37 0 - 9.4-9.9 H LYS 86 - HG3 GLU 142 far 0 46 0 - 9.4-13.0 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 2.1-3.4 7042=54, 2924/3.0=51...(24) H GLU 90 + HG2 GLU 90 OK 73 73 100 100 1.9-3.9 2.9/2939=62, 2924/3.0=51...(18) Violated in 0 structures by 0.00 A. Peak 2939 from cnoeabs.peaks (4.08, 2.26, 36.00 ppm; 3.46 A): 1 out of 4 assignments used, quality = 0.73: HA GLU 90 + HG2 GLU 90 OK 73 73 100 100 2.6-3.7 2912=100, 2912/1.8=34...(15) ! HA GLU 90 - HG3 GLU 90 far 15 100 15 - 3.6-4.0 HA THR 99 - HG2 GLU 90 far 0 43 0 - 8.7-11.2 HA THR 99 - HG3 GLU 90 far 0 68 0 - 9.7-11.3 Violated in 3 structures by 0.03 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 2.2-2.5 3.0=100 HB3 GLU 90 + HG3 GLU 90 OK 78 78 100 100 2.4-3.0 3.0=100 HB2 GLU 90 + HG2 GLU 90 OK 73 73 100 100 2.4-3.0 3.0=100 HB3 GLU 90 + HG2 GLU 90 OK 50 50 100 100 2.3-3.0 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 8 assignments used, quality = 1.00: * HB3 GLU 90 + HG3 GLU 90 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLU 90 + HG3 GLU 90 OK 78 78 100 100 2.2-2.5 3.0=100 HB3 GLU 90 + HG2 GLU 90 OK 73 73 100 100 2.3-3.0 3.0=100 HB2 GLU 90 + HG2 GLU 90 OK 50 50 100 100 2.4-3.0 3.0=100 HB2 GLU 142 + HG3 GLU 142 OK 31 31 100 100 2.3-3.0 3.0=100 HB3 GLU 75 - HG2 GLU 90 far 0 37 0 - 8.2-10.8 HB3 GLU 75 - HG3 GLU 90 far 0 60 0 - 8.4-9.8 QE MET 59 - HG2 GLU 90 far 0 60 0 - 9.9-12.7 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 9 assignments used, quality = 0.97: * H ILE 91 + HG3 GLU 90 OK 90 100 90 100 2.8-4.7 2930/3.0=62, 2923/3.0=61...(18) H ILE 91 + HG2 GLU 90 OK 66 73 90 100 2.8-4.9 3.6/2939=71, 2930/3.0=62...(17) H TRP 88 - HG2 GLU 90 far 0 71 0 - 5.2-7.0 H TRP 88 - HG3 GLU 90 far 0 99 0 - 5.2-6.8 H LEU 95 - HG2 GLU 90 far 0 70 0 - 6.9-10.1 H LYS 86 - HG3 GLU 90 far 0 71 0 - 8.0-9.3 H LYS 86 - HG2 GLU 90 far 0 45 0 - 8.1-10.6 H LEU 95 - HG3 GLU 90 far 0 99 0 - 8.5-10.2 H LYS 86 - HG3 GLU 142 far 0 26 0 - 9.4-13.0 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 - 5.0-5.3 H TRP 88 - HA ILE 91 far 0 99 0 - 7.0-7.9 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 1 assignment used, quality = 1.00: * HB ILE 91 + HA ILE 91 OK 100 100 100 100 3.0-3.0 3.0=100 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 - 6.8-7.2 HB2 LEU 64 - HA ILE 91 far 0 99 0 - 9.4-11.0 QD2 LEU 29 - HA ILE 91 far 0 96 0 - 9.8-10.6 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 3.3-3.4 3.8=100 HG3 LYS 93 - HA ILE 91 far 0 97 0 - 7.7-8.0 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 3.8-3.8 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 2.0-2.3 2987=100, 2989/2963=55...(28) 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 6 assignments used, quality = 1.00: * HA TRP 88 + HB ILE 91 OK 100 100 100 100 2.5-3.5 2828=97, 7046/7055=56...(18) HA PHE 38 - HG3 GLU 37 far 0 97 0 - 5.2-6.5 HA LEU 64 - HB ILE 91 far 0 100 0 - 9.0-9.7 HB2 SER 44 - HG3 GLU 37 far 0 93 0 - 9.4-11.8 HG1 THR 74 - HB ILE 91 far 0 100 0 - 9.5-9.8 HA LYS 76 - HB ILE 91 far 0 87 0 - 9.5-9.9 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 2.7-2.9 7055=100, 2962/2.1=66...(26) H TRP 88 - HB ILE 91 far 0 99 0 - 5.1-6.2 H LEU 95 - HB ILE 91 far 0 99 0 - 6.1-6.5 H LYS 86 - HB ILE 91 far 0 71 0 - 9.6-10.0 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 3.0-3.0 3.0=100 HA LEU 108 - HB ILE 91 far 0 83 0 - 6.2-6.8 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): 1 out of 3 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 far 0 100 0 - 4.1-4.6 HB2 LEU 64 - HB ILE 91 far 0 99 0 - 8.0-9.4 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 4 assignments used, quality = 1.00: * HG12 ILE 91 + HB ILE 91 OK 100 100 100 100 2.4-2.4 3.0=100 HG2 LYS 36 + HG3 GLU 37 OK 79 88 90 99 2.6-5.9 1.8/9800=68...(14) HB2 ARG 35 - HG3 GLU 37 far 0 75 0 - 6.8-8.6 HG3 LYS 93 - HB ILE 91 far 0 97 0 - 9.3-9.5 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 3 assignments used, quality = 1.00: * HG13 ILE 91 + HB ILE 91 OK 100 100 100 100 2.5-2.5 3.0=100 HG2 ARG 35 - HG3 GLU 37 far 0 73 0 - 7.4-9.5 HB2 LEU 116 - HB ILE 91 far 0 96 0 - 9.8-10.2 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 2 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 - 9.5-10.6 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 2.3-2.6 7069=100, 7070/2.1=74...(23) Violated in 0 structures by 0.00 A. Peak 2962 from cnoeabs.peaks (7.53, 0.93, 18.02 ppm; 3.82 A increased from 3.39 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 91 + QG2 ILE 91 OK 100 100 100 100 3.7-3.7 7056=91, 7055/2.1=81...(26) H LEU 95 - QG2 ILE 91 far 0 99 0 - 4.9-5.1 H TRP 88 - QG2 ILE 91 far 0 99 0 - 5.7-6.8 H LYS 86 - QG2 ILE 91 far 0 71 0 - 9.1-9.4 Violated in 0 structures by 0.00 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...(32) HA LEU 108 - QG2 ILE 91 far 0 83 0 - 5.4-5.7 HB THR 74 - QG2 ILE 91 far 0 93 0 - 7.9-8.2 HA THR 107 - QG2 ILE 91 far 0 97 0 - 9.2-9.5 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 - 7.2-9.5 HG2 MET 59 - QG2 ILE 91 far 0 100 0 - 7.8-9.0 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 3.2-3.2 3.2=100 HG LEU 116 - QG2 ILE 91 far 0 76 0 - 7.3-7.9 HB3 LEU 66 - QG2 ILE 91 far 0 68 0 - 7.7-8.1 HG3 LYS 93 - QG2 ILE 91 far 0 97 0 - 8.4-8.7 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 2.3-2.4 3.2=77, 2.1/2989=64...(22) HB2 LEU 116 - QG2 ILE 91 far 0 96 0 - 6.7-7.1 QD2 LEU 26 - QG2 ILE 91 far 0 65 0 - 8.0-8.5 QG2 THR 110 - QG2 ILE 91 far 0 89 0 - 9.6-9.9 Violated in 0 structures by 0.00 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 1.9-2.1 2989=100, 2.1/2967=56...(27) QD2 LEU 42 - QG2 ILE 91 far 0 92 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 2969 from cnoeabs.peaks (8.67, 0.93, 18.02 ppm; 3.88 A increased from 3.65 A): 1 out of 1 assignment used, quality = 1.00: * H THR 92 + QG2 ILE 91 OK 100 100 100 100 3.6-3.8 7070=100, 7069/2.1=81...(21) Violated in 0 structures by 0.00 A. Peak 2970 from cnoeabs.peaks (7.53, 1.42, 27.10 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 91 + HG12 ILE 91 OK 100 100 100 100 1.8-1.9 7057=100, 7058/1.8=82...(26) H TRP 88 - HG12 ILE 91 far 10 99 10 - 3.8-4.7 H LEU 95 - HG12 ILE 91 far 0 99 0 - 7.8-8.0 H LYS 86 - HG12 ILE 91 far 0 71 0 - 7.9-8.1 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 3.3-3.4 3.8=100 HA LEU 108 - HG12 ILE 91 far 0 83 0 - 7.9-8.8 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 1 assignment used, quality = 1.00: * HB ILE 91 + HG12 ILE 91 OK 100 100 100 100 2.4-2.4 3.0=100 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 2 assignments used, quality = 1.00: * QG2 ILE 91 + HG12 ILE 91 OK 100 100 100 100 3.2-3.2 3.2=100 HB2 LEU 108 - HG12 ILE 91 far 0 100 0 - 5.5-6.4 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): 1 out of 4 assignments used, quality = 1.00: * H ILE 91 + HG13 ILE 91 OK 100 100 100 100 3.4-3.5 7058=100, 7057/1.8=84...(27) H TRP 88 - HG13 ILE 91 far 0 99 0 - 4.3-5.7 H LYS 86 - HG13 ILE 91 far 0 71 0 - 8.1-8.4 H LEU 95 - HG13 ILE 91 far 0 99 0 - 8.2-8.5 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 3.8-3.8 3.8=100 HA LEU 108 - HG13 ILE 91 far 0 83 0 - 7.1-7.9 HB THR 74 - HG13 ILE 91 far 0 93 0 - 9.8-10.1 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 1 assignment used, quality = 1.00: * HB ILE 91 + HG13 ILE 91 OK 100 100 100 100 2.5-2.5 3.0=100 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 2.3-2.4 3.2=100 HB2 LEU 108 - HG13 ILE 91 far 0 100 0 - 4.7-5.5 HB2 LEU 64 - HG13 ILE 91 far 0 99 0 - 10.0-11.1 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 1 assignment used, quality = 1.00: * HG12 ILE 91 + HG13 ILE 91 OK 100 100 100 100 1.8-1.8 1.8=100 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 2.2-2.7 7059=91, 7057/2.1=66...(29) H TRP 88 - QD1 ILE 91 far 0 99 0 - 4.8-5.5 H LEU 95 - QD1 ILE 91 far 0 99 0 - 6.5-6.7 H LYS 86 - QD1 ILE 91 far 0 71 0 - 7.3-7.8 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 2.0-2.3 2951=85, 2963/2989=50...(28) HB THR 74 - QD1 ILE 91 far 0 93 0 - 7.3-7.5 HA LEU 108 - QD1 ILE 91 far 0 83 0 - 7.8-8.3 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 2 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 - 9.8-11.8 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 1.9-2.1 2968=97, 2967/2.1=55...(27) HB2 LEU 108 - QD1 ILE 91 far 0 100 0 - 5.8-6.3 HB2 LEU 64 - QD1 ILE 91 far 0 99 0 - 9.4-10.6 QD2 LEU 29 - QD1 ILE 91 far 0 96 0 - 9.7-10.3 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 - 8.0-8.3 HG LEU 116 - QD1 ILE 91 far 0 76 0 - 9.6-10.2 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 - 8.5-8.8 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 2.8-2.8 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): 1 out of 4 assignments used, quality = 1.00: * HB THR 92 + HA THR 92 OK 100 100 100 100 2.6-2.6 3.0=100 HA LYS 93 - HA THR 92 far 0 68 0 - 4.8-4.9 HB THR 99 - HA THR 92 far 0 78 0 - 5.7-7.6 HA LEU 95 - HA THR 92 far 0 63 0 - 5.7-5.9 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 5 assignments used, quality = 1.00: * QG2 THR 92 + HA THR 92 OK 100 100 100 100 2.1-2.2 3.2=100 QD1 LEU 69 + HA THR 92 OK 35 96 55 66 3.5-3.9 9074/9067=25...(10) HB2 LEU 72 - HA THR 92 far 0 96 0 - 6.8-7.0 HG LEU 64 - HA THR 92 far 0 90 0 - 7.7-8.2 HG2 LYS 76 - HA THR 92 far 0 97 0 - 9.6-10.2 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 3.7-4.1 4.8/9017=59...(17) HD22 ASN 96 - HA THR 92 far 0 83 0 - 8.3-8.7 H LEU 66 - HA THR 92 far 0 89 0 - 9.6-9.8 Violated in 0 structures by 0.00 A. Peak 2999 from cnoeabs.peaks (4.29, 4.24, 67.71 ppm; 4.62 A increased from 4.11 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 89 + HB THR 92 OK 100 100 100 100 4.3-4.9 8947/2.1=90, 8952/2.8=73...(8) HB THR 99 - HB THR 92 poor 16 63 25 - 3.3-5.2 HA LEU 95 - HB THR 92 far 0 78 0 - 7.3-7.4 HA SER 100 - HB THR 92 far 0 98 0 - 7.3-8.9 Violated in 2 structures by 0.02 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...(17) 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 2.6-2.6 3.0=100 HA2 GLY 94 - HB THR 92 far 0 92 0 - 7.6-7.7 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 - 5.5-5.9 HB2 LEU 72 - HB THR 92 far 0 96 0 - 8.7-9.0 HG LEU 64 - HB THR 92 far 0 90 0 - 9.6-10.1 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 3.2-3.4 7086/2.1=60, 7085=59...(17) H LEU 97 + HB THR 92 OK 52 57 95 96 3.4-4.0 4.0/9021=37, 4.0/9106=36...(14) HD22 ASN 96 - HB THR 92 far 0 83 0 - 7.7-8.2 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 2.6-2.8 7076=100, 2.9/3006=52...(21) H ILE 56 - QG2 THR 18 far 0 34 0 - 5.9-14.0 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 2.1-2.2 3.2=77, 2.9/7076=46...(18) HA2 GLY 94 - QG2 THR 92 far 0 92 0 - 7.5-7.6 HD3 PRO 12 - QG2 THR 18 far 0 39 0 - 7.9-13.5 HA ILE 83 - QG2 THR 92 far 0 93 0 - 8.7-9.5 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 0 78 0 - 4.3-5.2 HA LYS 93 - QG2 THR 92 far 0 68 0 - 5.3-5.4 HA LEU 95 - QG2 THR 92 far 0 63 0 - 6.9-7.0 HA THR 102 - QG2 THR 92 far 0 60 0 - 8.1-8.7 HB THR 102 - QG2 THR 92 far 0 97 0 - 8.6-9.4 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; 4.18 A increased from 3.52 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 93 + QG2 THR 92 OK 100 100 100 100 4.0-4.1 7086=100, 3.2/7076=78...(18) H LEU 97 + QG2 THR 92 OK 34 57 60 99 4.3-4.8 4.0/10105=53...(14) HD22 ASN 96 - QG2 THR 92 far 0 83 0 - 8.2-8.7 H LEU 66 - QG2 THR 92 far 0 89 0 - 9.2-9.5 Violated in 0 structures by 0.00 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 2.8-2.8 2.9=100 H LEU 97 - HA LYS 93 far 9 57 15 - 3.3-4.2 HD22 ASN 96 - HA LYS 93 far 0 83 0 - 4.9-5.9 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 3.0-3.0 3.0=100 HB3 MET 68 - HA LYS 93 far 0 85 0 - 8.4-9.0 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 2.6-2.7 3.0=100 HB3 ARG 89 - HA LYS 93 far 0 98 0 - 6.6-8.5 QE MET 68 - HA LYS 93 far 0 90 0 - 6.9-7.5 HB ILE 101 - HA LYS 93 far 0 97 0 - 8.9-10.2 HB2 MET 59 - HA LYS 93 far 0 63 0 - 9.3-10.5 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 2.1-2.5 3046=100, 1.8/3015=67...(20) Violated in 0 structures by 0.00 A. Peak 3015 from cnoeabs.peaks (1.41, 4.22, 58.90 ppm; 3.64 A increased from 3.42 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 93 + HA LYS 93 OK 100 100 100 100 3.3-3.6 3057=100, 1.8/3046=83...(21) HG12 ILE 91 - HA LYS 93 far 0 97 0 - 8.5-8.7 Violated in 0 structures by 0.00 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 2.6-4.2 3.0/3046=75, 3070/3.0=73...(35) HD3 LYS 93 + HA LYS 93 OK 65 65 100 100 3.1-3.9 3.0/3046=75, 3.0/3015=69...(36) HG LEU 97 - HA LYS 93 far 0 99 0 - 4.7-5.2 HB3 LEU 95 - HA LYS 93 far 0 71 0 - 5.6-5.8 HG2 ARG 89 - HA LYS 93 far 0 96 0 - 6.0-9.5 HB2 LEU 95 - HA LYS 93 far 0 96 0 - 6.9-7.0 HB2 MET 68 - HA LYS 93 far 0 90 0 - 7.6-8.4 Violated in 0 structures by 0.00 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 3.1-3.9 3052/3046=82...(36) HD2 LYS 93 + HA LYS 93 OK 65 65 100 100 2.6-4.2 3.0/3046=79, 3.0/3015=73...(35) HG2 ARG 89 - HA LYS 93 far 0 92 0 - 6.0-9.5 HB2 LEU 95 - HA LYS 93 far 0 92 0 - 6.9-7.0 HB2 MET 68 - HA LYS 93 far 0 97 0 - 7.6-8.4 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 2.5-5.4 5.9=100 HE3 LYS 93 + HA LYS 93 OK 97 97 100 100 3.7-5.6 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 3.7-5.6 5.9=100 HE2 LYS 93 + HA LYS 93 OK 97 97 100 100 2.5-5.4 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; 3.53 A increased from 3.32 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 90 + HB2 LYS 93 OK 100 100 100 100 3.3-3.6 2915=99, 3033/1.8=78...(4) HA THR 99 - HB2 LYS 93 far 0 68 0 - 7.2-8.6 HA GLU 90 - HB3 LYS 76 far 0 73 0 - 8.6-9.6 Violated in 3 structures by 0.00 A. Peak 3022 from cnoeabs.peaks (7.62, 1.84, 32.09 ppm; 3.18 A increased from 2.99 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 93 + HB2 LYS 93 OK 100 100 100 100 2.9-3.1 7088=100, 7089/1.8=77...(38) H VAL 82 - HB3 LYS 76 far 0 68 0 - 4.1-4.5 H LEU 97 - HB2 LYS 93 far 0 57 0 - 6.0-6.9 HD22 ASN 96 - HB2 LYS 93 far 0 83 0 - 6.9-8.3 Violated in 0 structures by 0.00 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 3.0-3.0 3.0=100 HB THR 92 - HB2 LYS 93 far 0 68 0 - 6.0-6.1 HA LYS 85 - HB3 LYS 76 far 0 72 0 - 8.7-9.6 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 7 assignments used, quality = 1.00: * HB3 LYS 93 + HB2 LYS 93 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 68 - HB2 LYS 93 far 0 90 0 - 6.2-6.9 HB3 ARG 89 - HB2 LYS 93 far 0 98 0 - 6.2-8.1 HB3 LYS 85 - HB3 LYS 76 far 0 37 0 - 7.1-8.6 HG13 ILE 83 - HB3 LYS 76 far 0 48 0 - 7.8-8.2 QE MET 68 - HB3 LYS 76 far 0 60 0 - 8.9-9.4 HB3 LEU 69 - HB3 LYS 76 far 0 63 0 - 9.9-10.2 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 2.6-2.9 2.9=100 HG3 LYS 76 + HB3 LYS 76 OK 73 73 100 100 2.5-2.6 3.0=100 HD2 LYS 76 + HB3 LYS 76 OK 65 73 90 100 3.6-4.0 3.5=100 HG3 LYS 85 - HB3 LYS 76 far 0 71 0 - 5.3-6.1 HB3 LEU 79 - HB3 LYS 76 far 0 48 0 - 8.4-8.6 HG3 LYS 76 - HB2 LYS 93 far 0 100 0 - 8.7-9.8 QB ALA 135 - HB3 LYS 76 far 0 73 0 - 9.1-9.4 HD2 LYS 76 - HB2 LYS 93 far 0 100 0 - 9.2-10.0 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 3 assignments used, quality = 1.00: * HG3 LYS 93 + HB2 LYS 93 OK 100 100 100 100 2.2-2.3 2.9=100 HG12 ILE 91 - HB3 LYS 76 far 0 67 0 - 5.4-5.8 HG12 ILE 91 - HB2 LYS 93 far 0 97 0 - 7.4-7.7 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 12 assignments used, quality = 1.00: * HD2 LYS 93 + HB2 LYS 93 OK 100 100 100 100 3.0-3.5 3.4=100 HD3 LYS 93 + HB2 LYS 93 OK 65 65 100 100 3.6-4.0 3.4=100 HG2 ARG 89 - HB2 LYS 93 far 0 96 0 - 5.1-8.9 HB2 LYS 85 - HB3 LYS 76 far 0 50 0 - 5.9-7.2 HG LEU 97 - HB2 LYS 93 far 0 99 0 - 6.9-7.4 HB2 MET 68 - HB2 LYS 93 far 0 90 0 - 7.4-8.3 HB3 LEU 95 - HB2 LYS 93 far 0 71 0 - 7.5-7.7 HB2 LEU 95 - HB2 LYS 93 far 0 96 0 - 8.3-8.5 HG2 ARG 124 - HB3 LYS 76 far 0 62 0 - 9.1-10.4 HB VAL 71 - HB3 LYS 76 far 0 66 0 - 9.1-9.6 HG2 ARG 89 - HB3 LYS 76 far 0 66 0 - 9.3-12.0 HB VAL 71 - HB2 LYS 93 far 0 96 0 - 10.0-11.0 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 = 0.95: * HD3 LYS 93 + HB2 LYS 93 OK 85 100 85 100 3.6-4.0 3.4=100 HD2 LYS 93 + HB2 LYS 93 OK 65 65 100 100 3.0-3.5 3.4=100 HG2 ARG 89 - HB2 LYS 93 far 0 92 0 - 5.1-8.9 HB2 MET 68 - HB2 LYS 93 far 0 97 0 - 7.4-8.3 HB2 LEU 95 - HB2 LYS 93 far 0 92 0 - 8.3-8.5 HG2 ARG 124 - HB3 LYS 76 far 0 66 0 - 9.1-10.4 HB VAL 71 - HB3 LYS 76 far 0 62 0 - 9.1-9.6 HG2 ARG 89 - HB3 LYS 76 far 0 62 0 - 9.3-12.0 HB VAL 71 - HB2 LYS 93 far 0 92 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 3030 from cnoeabs.peaks (2.95, 1.84, 32.09 ppm; 5.80 A): 2 out of 5 assignments used, quality = 1.00: * HE2 LYS 93 + HB2 LYS 93 OK 100 100 100 100 4.0-4.6 5.1=100 HE3 LYS 93 + HB2 LYS 93 OK 97 97 100 100 4.8-5.4 5.1=100 HE2 LYS 85 - HB3 LYS 76 far 7 73 10 - 4.3-8.7 HE3 LYS 85 - HB3 LYS 76 far 7 72 10 - 4.9-8.7 HA VAL 71 - HB3 LYS 76 far 0 50 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 3031 from cnoeabs.peaks (2.94, 1.84, 32.09 ppm; 5.75 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 93 + HB2 LYS 93 OK 100 100 100 100 4.8-5.4 5.1=100 HE2 LYS 93 + HB2 LYS 93 OK 97 97 100 100 4.0-4.6 5.1=100 HE3 LYS 85 - HB3 LYS 76 far 7 73 10 - 4.9-8.7 HE2 LYS 85 - HB3 LYS 76 far 7 69 10 - 4.3-8.7 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 1 assignment used, quality = 1.00: * H GLY 94 + HB2 LYS 93 OK 100 100 100 100 2.5-2.8 7100=100, 3044/1.8=66...(26) Violated in 0 structures by 0.00 A. Peak 3033 from cnoeabs.peaks (4.08, 1.89, 32.09 ppm; 3.32 A increased from 3.13 A): 1 out of 8 assignments used, quality = 0.98: * HA GLU 90 + HB3 LYS 93 OK 98 100 100 98 2.8-3.3 2916=89, 3021/1.8=65...(4) HA THR 99 - HB3 LYS 93 far 0 68 0 - 5.6-7.0 HA LYS 34 - HB2 LYS 36 far 0 64 0 - 5.7-6.8 HA PRO 52 - HB3 LYS 48 far 0 48 0 - 7.3-8.0 HA LYS 24 - HB2 LYS 36 far 0 51 0 - 7.5-9.2 HD3 PRO 33 - HB2 LYS 36 far 0 51 0 - 7.9-8.6 HA LEU 26 - HB2 LYS 36 far 0 63 0 - 8.1-9.1 HD2 PRO 33 - HB2 LYS 36 far 0 39 0 - 8.2-8.8 Violated in 0 structures by 0.00 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=63...(37) H LEU 97 - HB3 LYS 93 far 0 57 0 - 5.7-6.6 HD22 ASN 96 - HB3 LYS 93 far 0 83 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 3035 from cnoeabs.peaks (4.22, 1.89, 32.09 ppm; 3.35 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.6-2.7 3.0=100 HA PHE 45 - HB3 LYS 48 far 7 68 10 - 3.6-5.3 HB THR 92 - HB3 LYS 93 far 0 68 0 - 4.9-5.0 HA PHE 43 - HB3 LYS 48 far 0 50 0 - 8.5-9.4 HA PHE 67 - HB2 LYS 36 far 0 40 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 3036 from cnoeabs.peaks (1.84, 1.89, 32.09 ppm; 2.50 A): 2 out of 5 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 far 0 45 0 - 3.3-4.2 HB3 GLU 28 - HB2 LYS 36 far 0 55 0 - 8.7-10.1 HB3 MET 68 - HB3 LYS 93 far 0 85 0 - 9.6-10.2 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 6 assignments used, quality = 1.00: * HG2 LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.8-3.0 2.9=100 HG2 LYS 34 - HB2 LYS 36 far 0 33 0 - 7.8-8.5 HB2 LEU 29 - HB2 LYS 36 far 0 64 0 - 7.8-9.1 HG3 LYS 76 - HB3 LYS 93 far 0 100 0 - 9.0-9.8 HB2 GLU 122 - HB3 LYS 48 far 0 53 0 - 9.4-13.0 HD2 LYS 76 - HB3 LYS 93 far 0 100 0 - 9.9-10.5 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 2.6-2.9 2.9=100 HG2 LYS 36 + HB2 LYS 36 OK 64 64 100 100 2.5-3.0 3.0=100 HB2 ARG 35 - HB2 LYS 36 far 0 60 0 - 3.9-5.5 HG2 ARG 49 - HB3 LYS 48 far 0 36 0 - 4.1-7.5 HG12 ILE 91 - HB3 LYS 93 far 0 97 0 - 7.0-7.3 HG2 LYS 24 - HB2 LYS 36 far 0 64 0 - 7.4-10.1 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 2.0-2.4 3.4=100 HD3 LYS 48 + HB3 LYS 48 OK 67 67 100 100 2.0-4.1 3.6=100 HD3 LYS 93 + HB3 LYS 93 OK 65 65 100 100 2.4-3.1 3.4=100 HD2 LYS 48 + HB3 LYS 48 OK 61 61 100 100 2.3-3.5 3.6=100 HG2 ARG 89 - HB3 LYS 93 poor 19 96 20 - 3.7-7.5 HG LEU 97 - HB3 LYS 93 far 0 99 0 - 6.6-7.0 HB3 LEU 95 - HB3 LYS 93 far 0 71 0 - 7.7-7.9 HB2 MET 68 - HB3 LYS 93 far 0 90 0 - 8.6-9.2 HB2 LEU 95 - HB3 LYS 93 far 0 96 0 - 8.7-8.9 HG LEU 26 - HB2 LYS 36 far 0 59 0 - 9.4-10.9 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 2.4-3.1 3.4=100 HD2 LYS 93 + HB3 LYS 93 OK 65 65 100 100 2.0-2.4 3.4=100 HD2 LYS 48 + HB3 LYS 48 OK 57 57 100 100 2.3-3.5 3.6=100 HD3 LYS 48 + HB3 LYS 48 OK 44 46 95 100 2.0-4.1 3.6=100 HG2 ARG 89 - HB3 LYS 93 far 9 92 10 - 3.7-7.5 HB3 LEU 26 - HB2 LYS 36 far 0 54 0 - 6.7-8.3 HD2 LYS 24 - HB2 LYS 36 far 0 44 0 - 7.2-11.4 HB2 MET 68 - HB3 LYS 93 far 0 97 0 - 8.6-9.2 HG3 LYS 34 - HB2 LYS 36 far 0 44 0 - 8.7-9.5 HB2 LEU 95 - HB3 LYS 93 far 0 92 0 - 8.7-8.9 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 7 assignments used, quality = 1.00: * HE2 LYS 93 + HB3 LYS 93 OK 100 100 100 100 3.9-4.4 5.1=100 HE3 LYS 93 + HB3 LYS 93 OK 97 97 100 100 4.0-4.5 5.1=100 HE2 LYS 48 + HB3 LYS 48 OK 68 68 100 100 3.4-4.6 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 68 68 100 100 2.9-4.6 4.9=100 HB3 TYR 27 + HB2 LYS 36 OK 48 48 100 100 3.9-5.6 ~10971=65, ~11476=62...(19) HB2 ASP 30 - HB2 LYS 36 far 0 33 0 - 8.6-10.7 HB3 PHE 67 - HB2 LYS 36 far 0 65 0 - 8.9-9.6 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 7 assignments used, quality = 1.00: * HE3 LYS 93 + HB3 LYS 93 OK 100 100 100 100 4.0-4.5 5.1=100 HE2 LYS 93 + HB3 LYS 93 OK 97 97 100 100 3.9-4.4 5.1=100 HE3 LYS 48 + HB3 LYS 48 OK 66 66 100 100 2.9-4.6 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 62 62 100 100 3.4-4.6 4.9=100 HB3 TYR 27 + HB2 LYS 36 OK 32 32 100 100 3.9-5.6 ~10971=64, ~11476=61...(19) HD2 ARG 35 - HB2 LYS 36 poor 13 33 40 - 4.1-8.3 HB3 PHE 67 - HB2 LYS 36 far 0 58 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 3044 from cnoeabs.peaks (7.81, 1.89, 32.09 ppm; 3.67 A increased from 3.46 A): 1 out of 4 assignments used, quality = 1.00: * H GLY 94 + HB3 LYS 93 OK 100 100 100 100 3.4-3.7 7101=92, 7100/1.8=80...(26) H TYR 27 - HB2 LYS 36 far 0 62 0 - 6.4-7.6 H SER 44 - HB3 LYS 48 far 0 67 0 - 7.9-8.5 H LEU 26 - HB2 LYS 36 far 0 54 0 - 8.8-10.0 Violated in 1 structures by 0.00 A. Peak 3045 from cnoeabs.peaks (7.62, 1.53, 24.58 ppm; 4.33 A increased from 3.47 A): 1 out of 5 assignments used, quality = 1.00: * H LYS 93 + HG2 LYS 93 OK 100 100 100 100 4.2-4.4 7089/2.9=88, 7088/2.9=85...(34) HD22 ASN 96 - HG2 LYS 93 far 0 83 0 - 4.9-6.2 H LEU 97 - HG2 LYS 93 far 0 57 0 - 5.2-6.0 H VAL 82 - HG3 LYS 76 far 0 91 0 - 5.6-5.9 H LYS 93 - HG3 LYS 76 far 0 95 0 - 8.4-9.3 Violated in 3 structures by 0.01 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 2.1-2.5 3014=100, 3015/1.8=63...(20) HB THR 92 - HG2 LYS 93 far 0 68 0 - 5.9-6.4 HA LYS 85 - HG3 LYS 76 far 0 94 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 3047 from cnoeabs.peaks (1.84, 1.53, 24.58 ppm; 3.34 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.6-2.9 2.9=100 HB3 LYS 76 + HG3 LYS 76 OK 84 84 100 100 2.5-2.6 3.0=100 HB3 LYS 85 - HG3 LYS 76 far 0 77 0 - 6.7-8.0 HB2 LYS 93 - HG3 LYS 76 far 0 95 0 - 8.7-9.8 HG LEU 69 - HG3 LYS 76 far 0 81 0 - 8.8-9.3 HB3 MET 68 - HG2 LYS 93 far 0 85 0 - 9.6-10.7 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 9 assignments used, quality = 1.00: * HB3 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.8-3.0 2.9=100 HB3 LYS 85 - HG3 LYS 76 far 0 53 0 - 6.7-8.0 HB3 ARG 89 - HG2 LYS 93 far 0 98 0 - 6.8-9.0 QE MET 68 - HG2 LYS 93 far 0 90 0 - 7.1-8.4 QE MET 68 - HG3 LYS 76 far 0 82 0 - 8.6-8.7 HG13 ILE 83 - HG3 LYS 76 far 0 68 0 - 8.6-9.0 HB3 ARG 89 - HG3 LYS 76 far 0 92 0 - 8.9-9.4 HB3 LYS 93 - HG3 LYS 76 far 0 95 0 - 9.0-9.8 HB2 LYS 86 - HG3 LYS 76 far 0 63 0 - 9.2-9.9 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 3 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 - 3.9-4.3 HG12 ILE 91 - HG2 LYS 93 far 0 97 0 - 9.7-9.9 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 11 assignments used, quality = 1.00: * HD2 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.8-3.0 3.0=82, 1.8/3082=62...(38) HD3 LYS 93 + HG2 LYS 93 OK 65 65 100 99 2.3-2.9 3.0=82, 3.0/3054=25...(36) HB2 LYS 85 - HG3 LYS 76 far 0 70 0 - 5.5-6.4 HG2 ARG 89 - HG2 LYS 93 far 0 96 0 - 5.8-10.0 HG LEU 97 - HG2 LYS 93 far 0 99 0 - 6.8-7.4 HG2 ARG 89 - HG3 LYS 76 far 0 88 0 - 7.0-9.5 HB3 LEU 95 - HG2 LYS 93 far 0 71 0 - 7.5-7.8 HB2 MET 68 - HG2 LYS 93 far 0 90 0 - 8.6-9.8 HB2 LEU 95 - HG2 LYS 93 far 0 96 0 - 8.6-8.8 HB VAL 71 - HG3 LYS 76 far 0 88 0 - 9.4-9.7 HD2 LYS 86 - HG3 LYS 76 far 0 68 0 - 9.9-10.7 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 7 assignments used, quality = 1.00: * HD3 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.3-2.9 3082=97, 3063/1.8=31...(37) HD2 LYS 93 + HG2 LYS 93 OK 65 65 100 100 2.8-3.0 3.0=88, 1.8/3082=65...(39) HG2 ARG 89 - HG2 LYS 93 far 0 92 0 - 5.8-10.0 HG2 ARG 89 - HG3 LYS 76 far 0 84 0 - 7.0-9.5 HB2 MET 68 - HG2 LYS 93 far 0 97 0 - 8.6-9.8 HB2 LEU 95 - HG2 LYS 93 far 0 92 0 - 8.6-8.8 HB VAL 71 - HG3 LYS 76 far 0 84 0 - 9.4-9.7 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 2.2-3.4 3.8=92, 3105/1.8=81...(33) HE3 LYS 93 + HG2 LYS 93 OK 93 97 95 100 3.4-4.0 3.8=92, 3.0/3052=73...(37) HE2 LYS 85 - HG3 LYS 76 far 0 95 0 - 4.8-9.1 HE3 LYS 85 - HG3 LYS 76 far 0 94 0 - 5.1-9.1 HA VAL 71 - HG3 LYS 76 far 0 70 0 - 9.4-9.6 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: HE2 LYS 93 + HG2 LYS 93 OK 97 97 100 100 2.2-3.4 3.8=92, 3105/1.8=85...(33) * HE3 LYS 93 + HG2 LYS 93 OK 95 100 95 100 3.4-4.0 3.8=92, 3.0/3052=73...(37) HE2 LYS 85 - HG3 LYS 76 far 0 92 0 - 4.8-9.1 HE3 LYS 85 - HG3 LYS 76 far 0 95 0 - 5.1-9.1 Violated in 0 structures by 0.00 A. Peak 3055 from cnoeabs.peaks (7.81, 1.53, 24.58 ppm; 4.73 A increased from 4.45 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 94 + HG2 LYS 93 OK 100 100 100 100 4.5-4.8 7102=90, 7100/2.9=88...(23) H GLY 94 - HG3 LYS 76 far 0 95 0 - 8.1-8.9 Violated in 2 structures by 0.00 A. Peak 3056 from cnoeabs.peaks (7.62, 1.41, 24.58 ppm; 3.65 A): 0 out of 3 assignments used, quality = 0.00: ! H LYS 93 - HG3 LYS 93 far 0 100 0 - 4.6-4.7 HD22 ASN 96 - HG3 LYS 93 far 0 83 0 - 6.2-7.5 H LEU 97 - HG3 LYS 93 far 0 57 0 - 6.7-7.4 Violated in 20 structures by 0.84 A. Peak 3057 from cnoeabs.peaks (4.22, 1.41, 24.58 ppm; 3.70 A increased from 3.29 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 93 + HG3 LYS 93 OK 100 100 100 100 3.3-3.6 3015=100, 3046/1.8=85...(21) HB THR 92 - HG3 LYS 93 far 0 68 0 - 7.0-7.2 Violated in 0 structures by 0.00 A. Peak 3058 from cnoeabs.peaks (1.84, 1.41, 24.58 ppm; 3.13 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.2-2.3 2.9=100 HB3 GLU 28 - HG2 LYS 24 far 8 81 10 - 3.4-5.8 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 2.6-2.9 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 - 6.6-8.9 QE MET 68 - HG3 LYS 93 far 0 90 0 - 7.4-8.3 HB2 LYS 36 - HG2 LYS 24 far 0 74 0 - 7.4-10.1 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 - 8.4-10.5 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 2.4-2.9 3.0=100 HD3 LYS 93 + HG3 LYS 93 OK 65 65 100 100 2.2-3.0 3.0=100 HG2 ARG 89 - HG3 LYS 93 far 0 96 0 - 5.5-9.8 HG LEU 26 - HG2 LYS 24 far 0 85 0 - 7.8-9.9 HG LEU 97 - HG3 LYS 93 far 0 99 0 - 8.0-8.6 HB3 LEU 95 - HG3 LYS 93 far 0 71 0 - 8.5-9.1 HB2 MET 68 - HG3 LYS 93 far 0 90 0 - 9.2-10.1 HB2 LEU 95 - HG3 LYS 93 far 0 96 0 - 9.5-10.1 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 2.2-3.0 3.0=78, 3052/1.8=64...(39) HD2 LYS 93 + HG3 LYS 93 OK 65 65 100 100 2.4-2.9 3.0=78, 3.0/3105=36...(40) HD2 LYS 24 + HG2 LYS 24 OK 59 65 100 91 2.6-3.0 3.0=79, 11362/3.0=27...(5) HG2 ARG 89 - HG3 LYS 93 far 0 92 0 - 5.5-9.8 HB3 LEU 26 - HG2 LYS 24 far 0 79 0 - 6.8-9.5 HB2 MET 68 - HG3 LYS 93 far 0 97 0 - 9.2-10.1 HB2 LEU 95 - HG3 LYS 93 far 0 92 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 3064 from cnoeabs.peaks (2.95, 1.41, 24.58 ppm; 3.46 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.0-3.5 3105=96, 3054/1.8=51...(40) HE3 LYS 93 + HG3 LYS 93 OK 54 97 55 100 3.3-4.1 1.8/3105=78, 3.8=76...(43) HB3 TYR 27 - HG2 LYS 24 poor 18 72 25 - 3.2-6.2 Violated in 0 structures by 0.00 A. Peak 3065 from cnoeabs.peaks (2.94, 1.41, 24.58 ppm; 3.47 A): 2 out of 4 assignments used, quality = 0.99: HE2 LYS 93 + HG3 LYS 93 OK 97 97 100 100 2.0-3.5 3105=100, 3054/1.8=52...(40) * HE3 LYS 93 + HG3 LYS 93 OK 80 100 80 100 3.3-4.1 1.8/3105=78, 3.8=77...(43) HB3 TYR 27 - HG2 LYS 24 poor 15 49 30 - 3.2-6.2 HD2 ARG 35 - HG2 LYS 24 far 0 51 0 - 6.8-12.7 Violated in 0 structures by 0.00 A. Peak 3066 from cnoeabs.peaks (7.81, 1.41, 24.58 ppm; 4.84 A increased from 4.08 A): 2 out of 3 assignments used, quality = 1.00: * H GLY 94 + HG3 LYS 93 OK 100 100 100 100 4.7-4.8 7103=97, 7100/2.9=90...(24) H TYR 27 + HG2 LYS 24 OK 59 88 75 90 3.6-5.9 10855/8054=47...(7) H LEU 26 - HG2 LYS 24 far 0 79 0 - 5.3-7.2 Violated in 0 structures by 0.00 A. Peak 3067 from cnoeabs.peaks (7.62, 1.68, 28.90 ppm; 4.66 A increased from 4.15 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 93 + HD2 LYS 93 OK 100 100 100 100 3.4-4.5 7089/3070=88...(49) H LEU 97 - HD2 LYS 93 far 0 57 0 - 5.5-8.3 HD22 ASN 96 - HD2 LYS 93 far 0 83 0 - 6.5-9.2 Violated in 0 structures by 0.00 A. Peak 3068 from cnoeabs.peaks (4.22, 1.68, 28.90 ppm; 3.74 A): 2 out of 6 assignments used, quality = 0.97: HA PHE 45 + HD3 LYS 48 OK 92 99 100 93 1.9-3.2 1020/3.6=43, 10830=39...(9) HA PHE 45 + HD2 LYS 48 OK 61 87 75 93 2.0-4.5 1020/3.6=43, 10830=37...(8) ! HA LYS 93 - HD2 LYS 93 poor 20 100 20 100 2.6-4.2 3017/1.8=72, 3016=70...(35) HB THR 92 - HD2 LYS 93 far 0 68 0 - 4.8-6.8 HA PHE 43 - HD3 LYS 48 far 0 80 0 - 7.6-9.4 HA PHE 43 - HD2 LYS 48 far 0 66 0 - 7.8-10.2 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 3 assignments used, quality = 1.00: * HB2 LYS 93 + HD2 LYS 93 OK 100 100 100 100 3.0-3.5 3.4=100 HB2 LYS 48 + HD3 LYS 48 OK 65 65 100 100 2.7-3.7 3.6=95, 2.9/1179=34...(45) HB2 LYS 48 + HD2 LYS 48 OK 40 53 75 100 2.1-4.1 3.6=95, 2.9/1179=33...(46) 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 8 assignments used, quality = 1.00: * HB3 LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.0-2.4 3.4=100 HB3 LYS 48 + HD3 LYS 48 OK 87 87 100 100 2.0-4.1 3.6=100 HB2 LYS 48 + HD3 LYS 48 OK 75 75 100 100 2.7-3.7 3.6=100 HB3 LYS 48 + HD2 LYS 48 OK 73 73 100 100 2.3-3.5 3.6=100 HB2 LYS 48 + HD2 LYS 48 OK 62 62 100 100 2.1-4.1 3.6=100 HB3 ARG 89 - HD2 LYS 93 far 0 98 0 - 4.6-6.9 QE MET 68 - HD2 LYS 93 far 0 90 0 - 8.7-9.7 HB ILE 101 - HD2 LYS 93 far 0 97 0 - 8.9-11.7 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 3 assignments used, quality = 1.00: * HG2 LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 GLU 122 - HD3 LYS 48 far 0 84 0 - 9.1-11.7 HB2 GLU 122 - HD2 LYS 48 far 0 70 0 - 9.6-13.2 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 2.4-2.9 3.0=100 HG2 ARG 49 - HD3 LYS 48 far 0 60 0 - 5.1-6.7 HG2 ARG 49 - HD2 LYS 48 far 0 48 0 - 6.1-7.9 HG12 ILE 91 - HD2 LYS 93 far 0 97 0 - 8.8-9.2 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 2.4-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=100 HE3 LYS 93 + HD2 LYS 93 OK 97 97 100 100 2.2-2.7 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 87 87 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 86 86 100 100 2.3-3.0 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 2.2-2.7 3.0=100 HE2 LYS 93 + HD2 LYS 93 OK 97 97 100 100 2.4-3.0 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 94 94 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 84 84 100 100 2.3-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 80 80 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3078 from cnoeabs.peaks (7.62, 1.65, 28.90 ppm; 4.59 A increased from 4.32 A): 1 out of 4 assignments used, quality = 0.95: * H LYS 93 + HD3 LYS 93 OK 95 100 95 100 3.8-4.9 7089/3.4=85, 7088/3.4=81...(49) H LEU 97 - HD3 LYS 93 far 0 57 0 - 6.0-7.4 HD22 ASN 96 - HD3 LYS 93 far 0 83 0 - 6.3-8.0 H VAL 82 - HG13 ILE 136 far 0 90 0 - 9.8-10.4 Violated in 3 structures by 0.03 A. Peak 3079 from cnoeabs.peaks (4.22, 1.65, 28.90 ppm; 3.70 A): 2 out of 5 assignments used, quality = 1.00: * HA LYS 93 + HD3 LYS 93 OK 100 100 100 100 3.1-3.9 3017=93, 3046/3052=68...(36) HA PHE 45 + HD2 LYS 48 OK 54 77 75 93 2.0-4.5 1020/3.6=42, 11215=36...(8) HB THR 92 - HD3 LYS 93 far 0 68 0 - 5.3-6.6 HA ALA 134 - HG13 ILE 136 far 0 92 0 - 7.8-8.0 HA PHE 43 - HD2 LYS 48 far 0 57 0 - 7.8-10.2 Violated in 0 structures by 0.00 A. Peak 3080 from cnoeabs.peaks (1.84, 1.65, 28.90 ppm; 3.87 A increased from 3.44 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 93 + HD3 LYS 93 OK 100 100 100 100 3.6-4.0 3.4=100 HB2 LYS 48 + HD2 LYS 48 OK 45 45 100 100 2.1-4.1 3.6=100 HB VAL 80 - HG13 ILE 136 far 0 62 0 - 9.3-9.6 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 9 assignments used, quality = 1.00: * HB3 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.4-3.1 3.4=100 HB ILE 136 + HG13 ILE 136 OK 72 72 100 100 2.7-2.8 2.9=100 HB3 LYS 48 + HD2 LYS 48 OK 64 64 100 100 2.3-3.5 3.6=97, 2.9/1178=30...(48) HB2 LYS 48 + HD2 LYS 48 OK 40 53 75 100 2.1-4.1 3.6=97, 2.9/1178=30...(46) HB3 ARG 89 - HD3 LYS 93 far 0 98 0 - 4.6-7.5 HG13 ILE 83 - HG13 ILE 136 far 0 67 0 - 5.7-6.2 HB3 ARG 140 - HG13 ILE 136 far 0 95 0 - 7.9-8.6 HB ILE 101 - HD3 LYS 93 far 0 97 0 - 9.0-11.6 QE MET 68 - HD3 LYS 93 far 0 90 0 - 9.1-9.7 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 4 assignments used, quality = 1.00: * HG2 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.3-2.9 3052=100, 3051/1.8=42...(40) QB ALA 135 - HG13 ILE 136 far 0 94 0 - 4.9-5.1 HB3 LEU 79 - HG13 ILE 136 far 0 67 0 - 8.0-8.3 HB2 GLU 122 - HD2 LYS 48 far 0 61 0 - 9.6-13.2 Violated in 1 structures by 0.00 A. Peak 3083 from cnoeabs.peaks (1.41, 1.65, 28.90 ppm; 3.03 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 49 - HD2 LYS 48 far 0 41 0 - 6.1-7.9 HG12 ILE 91 - HD3 LYS 93 far 0 97 0 - 9.0-10.1 HD2 LYS 114 - HG13 ILE 136 far 0 92 0 - 9.4-11.6 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 2.5-3.0 3.0=100 HE3 LYS 93 + HD3 LYS 93 OK 97 97 100 100 2.2-2.7 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 77 77 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 77 77 100 100 2.3-3.0 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 94 0 - 8.6-10.2 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 2.2-2.7 3.0=100 HE2 LYS 93 + HD3 LYS 93 OK 97 97 100 100 2.5-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 74 74 100 100 2.3-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 71 71 100 100 2.2-3.0 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 88 0 - 8.6-10.2 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 14 assignments used, quality = 1.00: * HA LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.5-5.4 3017/3.0=97, 3046/3.8=95...(28) HA PHE 45 + HE2 LYS 48 OK 100 100 100 100 2.6-4.5 10671/3.6=76...(7) HA PHE 45 + HE3 LYS 48 OK 100 100 100 100 2.0-5.3 10671/3.6=76...(7) HA LYS 85 + HE2 LYS 85 OK 99 99 100 99 3.1-5.9 5.8=99 HA LYS 85 + HE3 LYS 85 OK 96 97 100 99 2.9-5.5 5.8=99 HA LYS 93 + HE3 LYS 93 OK 92 92 100 100 3.7-5.6 3017/3.0=97, 3046/3.8=95...(31) HB THR 92 - HE2 LYS 93 far 7 68 10 - 5.7-8.7 HB THR 92 - HE3 LYS 93 far 3 57 5 - 6.0-8.4 HA ILE 101 - HE2 LYS 61 far 0 76 0 - 7.3-12.3 HA PHE 43 - HE3 LYS 48 far 0 82 0 - 7.6-11.2 HA ILE 101 - HE3 LYS 61 far 0 76 0 - 7.8-12.9 HA PHE 43 - HE2 LYS 48 far 0 83 0 - 8.0-10.2 HB THR 102 - HE3 LYS 61 far 0 65 0 - 9.4-15.9 HB THR 102 - HE2 LYS 61 far 0 65 0 - 9.7-15.2 Violated in 0 structures by 0.00 A. Peak 3091 from cnoeabs.peaks (1.84, 2.95, 41.80 ppm; 4.87 A): 5 out of 14 assignments used, quality = 1.00: * HB2 LYS 93 + HE2 LYS 93 OK 100 100 100 100 4.0-4.6 3069/3.0=90, 5.1=85...(53) HB3 LYS 85 + HE2 LYS 85 OK 85 85 100 100 2.2-4.0 4.8=100 HB3 LYS 85 + HE3 LYS 85 OK 81 81 100 100 2.0-4.5 4.8=100 HB2 LYS 48 + HE2 LYS 48 OK 68 68 100 99 3.6-4.9 4.9=99 HB2 LYS 48 + HE3 LYS 48 OK 60 67 90 99 2.8-5.4 4.9=99 HB2 LYS 93 - HE3 LYS 93 far 14 92 15 - 4.8-5.4 HB3 LYS 76 - HE2 LYS 85 far 9 92 10 - 4.3-8.7 HB2 MET 11 - HE2 LYS 61 poor 9 43 20 - 3.7-8.2 HB2 MET 11 - HE3 LYS 61 poor 9 43 20 - 3.8-8.4 HB3 LYS 76 - HE3 LYS 85 far 4 88 5 - 4.9-8.7 HB VAL 80 - HE3 LYS 85 far 0 67 0 - 7.8-10.9 HB VAL 80 - HE2 LYS 85 far 0 71 0 - 8.0-10.9 HB3 LEU 126 - HE2 LYS 85 far 0 100 0 - 9.3-13.5 HB3 LEU 126 - HE3 LYS 85 far 0 98 0 - 9.6-13.5 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 21 assignments used, quality = 1.00: * HB3 LYS 93 + HE2 LYS 93 OK 100 100 100 100 3.9-4.4 5.1=100 HB3 LYS 93 + HE3 LYS 93 OK 92 92 100 100 4.0-4.5 5.1=100 HB3 LYS 48 + HE2 LYS 48 OK 90 90 100 100 3.4-4.6 4.9=100 HB3 LYS 48 + HE3 LYS 48 OK 89 89 100 100 2.9-4.6 4.9=100 HB2 LYS 48 + HE2 LYS 48 OK 78 78 100 100 3.6-4.9 4.9=100 HB2 LYS 48 + HE3 LYS 48 OK 77 77 100 100 2.8-5.4 4.9=100 HB3 LYS 85 + HE2 LYS 85 OK 60 60 100 100 2.2-4.0 4.8=100 HB3 LYS 85 + HE3 LYS 85 OK 56 56 100 100 2.0-4.5 4.8=100 HB3 ARG 89 - HE3 LYS 93 far 0 88 0 - 5.8-8.4 HB3 ARG 89 - HE2 LYS 93 far 0 98 0 - 6.7-9.5 HB2 LYS 86 - HE3 LYS 85 far 0 67 0 - 6.9-10.4 HB2 LYS 86 - HE2 LYS 85 far 0 71 0 - 7.1-10.2 HG13 ILE 83 - HE2 LYS 85 far 0 76 0 - 8.4-11.7 QE MET 68 - HE2 LYS 93 far 0 90 0 - 8.5-10.3 HB2 MET 59 - HE2 LYS 61 far 0 41 0 - 8.5-12.0 HB2 MET 59 - HE3 LYS 61 far 0 41 0 - 9.0-11.9 HB ILE 101 - HE3 LYS 93 far 0 87 0 - 9.2-12.8 HG13 ILE 83 - HE3 LYS 85 far 0 72 0 - 9.4-11.5 HB ILE 101 - HE2 LYS 61 far 0 72 0 - 9.5-13.4 HB ILE 101 - HE2 LYS 93 far 0 97 0 - 9.7-13.8 QE MET 68 - HE3 LYS 93 far 0 78 0 - 9.8-11.2 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 12 assignments used, quality = 1.00: * HG2 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.2-3.4 3.8=100 HG3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.0-4.2 3.5=100 HG3 LYS 85 + HE3 LYS 85 OK 96 96 100 100 2.6-4.1 3.5=100 HG2 LYS 93 + HE3 LYS 93 OK 92 92 100 100 3.4-4.0 3.8=100 HG3 LYS 76 - HE2 LYS 85 far 5 100 5 - 4.8-9.1 HG3 LYS 76 - HE3 LYS 85 far 0 98 0 - 5.1-9.1 HD2 LYS 76 - HE2 LYS 85 far 0 100 0 - 5.6-9.9 HD2 LYS 76 - HE3 LYS 85 far 0 98 0 - 5.6-9.8 QB ALA 135 - HE3 LYS 85 far 0 98 0 - 7.2-9.4 QB ALA 135 - HE2 LYS 85 far 0 100 0 - 7.5-9.5 HB2 GLU 122 - HE2 LYS 48 far 0 87 0 - 9.4-12.6 HB2 GLU 122 - HE3 LYS 48 far 0 86 0 - 9.7-12.8 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 8 assignments used, quality = 1.00: * HG3 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.0-3.5 3.8=98, 1.8/3054=56...(40) HG3 LYS 93 + HE3 LYS 93 OK 87 92 95 100 3.3-4.1 3.8=98, 3065/1.8=70...(43) HG2 ARG 49 - HE3 LYS 48 far 0 62 0 - 6.9-9.0 HG2 ARG 49 - HE2 LYS 48 far 0 63 0 - 7.1-9.5 HG2 LYS 86 - HE3 LYS 85 far 0 69 0 - 7.4-11.0 HG2 LYS 86 - HE2 LYS 85 far 0 73 0 - 7.6-10.8 HG12 ILE 91 - HE2 LYS 85 far 0 96 0 - 8.0-11.9 HG12 ILE 91 - HE3 LYS 85 far 0 93 0 - 8.1-11.9 Violated in 0 structures by 0.00 A. Peak 3095 from cnoeabs.peaks (1.68, 2.95, 41.80 ppm; 3.29 A): 8 out of 24 assignments used, quality = 1.00: * HD2 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 96 96 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 95 95 100 100 2.3-3.0 3.0=100 HD2 LYS 93 + HE3 LYS 93 OK 92 92 100 100 2.2-2.7 3.0=100 HD3 LYS 93 + HE2 LYS 93 OK 65 65 100 100 2.5-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 55 55 100 100 2.2-2.7 3.0=100 HB2 LYS 85 - HE2 LYS 85 far 12 78 15 - 3.1-4.9 HB2 LYS 85 - HE3 LYS 85 far 11 74 15 - 2.1-5.1 HG2 ARG 89 - HE3 LYS 93 far 0 84 0 - 4.9-9.4 HG2 ARG 89 - HE2 LYS 93 far 0 96 0 - 5.6-10.4 HG LEU 97 - HE2 LYS 93 far 0 99 0 - 6.7-10.3 HD2 LYS 86 - HE3 LYS 85 far 0 72 0 - 7.1-9.9 HD2 LYS 86 - HE2 LYS 85 far 0 76 0 - 7.3-9.9 HB3 LEU 95 - HE2 LYS 93 far 0 71 0 - 7.5-11.0 HB ILE 58 - HE3 LYS 61 far 0 51 0 - 7.6-10.7 HG LEU 97 - HE3 LYS 93 far 0 90 0 - 7.6-10.2 HB ILE 58 - HE2 LYS 61 far 0 51 0 - 8.1-10.6 HB3 LEU 95 - HE3 LYS 93 far 0 60 0 - 8.8-11.3 HB2 LEU 95 - HE2 LYS 93 far 0 96 0 - 8.8-12.0 HG2 ARG 89 - HE3 LYS 85 far 0 92 0 - 9.0-14.6 HG2 ARG 89 - HE2 LYS 85 far 0 96 0 - 9.8-14.8 HB2 MET 68 - HE2 LYS 93 far 0 90 0 - 9.9-12.4 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 14 assignments used, quality = 1.00: * HD3 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.5-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 92 92 100 100 2.2-2.7 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 92 92 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 91 91 100 100 2.3-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 78 78 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 77 77 100 100 2.2-3.0 3.0=100 HD2 LYS 93 + HE2 LYS 93 OK 65 65 100 100 2.4-3.0 3.0=100 HD2 LYS 93 + HE3 LYS 93 OK 55 55 100 100 2.2-2.7 3.0=100 HG2 ARG 89 - HE3 LYS 93 far 0 80 0 - 4.9-9.4 HG2 ARG 89 - HE2 LYS 93 far 0 92 0 - 5.6-10.4 HB2 LEU 95 - HE2 LYS 93 far 0 92 0 - 8.8-12.0 HG2 ARG 89 - HE3 LYS 85 far 0 88 0 - 9.0-14.6 HG2 ARG 89 - HE2 LYS 85 far 0 92 0 - 9.8-14.8 HB2 MET 68 - HE2 LYS 93 far 0 97 0 - 9.9-12.4 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 14 assignments used, quality = 1.00: HA PHE 45 + HE3 LYS 48 OK 96 97 100 99 2.0-5.3 10671/3.6=60...(7) HA PHE 45 + HE2 LYS 48 OK 88 90 100 99 2.6-4.5 10671/3.6=60...(7) HA LYS 93 + HE2 LYS 93 OK 87 92 95 100 2.5-5.4 3017/3.0=88...(28) * HA LYS 93 + HE3 LYS 93 OK 85 100 85 100 3.7-5.6 3017/3.0=88, 3046/3.8=84...(31) HA LYS 85 + HE2 LYS 85 OK 83 92 90 100 3.1-5.9 2573/3.5=89, 2574/3.5=79...(39) HA LYS 85 + HE3 LYS 85 OK 79 98 80 100 2.9-5.5 2573/3.5=89, 2574/3.5=79...(39) HB THR 92 - HE2 LYS 93 far 0 57 0 - 5.7-8.7 HB THR 92 - HE3 LYS 93 far 0 68 0 - 6.0-8.4 HA ILE 101 - HE2 LYS 61 far 0 98 0 - 7.3-12.3 HA PHE 43 - HE3 LYS 48 far 0 77 0 - 7.6-11.2 HA ILE 101 - HE3 LYS 61 far 0 98 0 - 7.8-12.9 HA PHE 43 - HE2 LYS 48 far 0 68 0 - 8.0-10.2 HB THR 102 - HE3 LYS 61 far 0 89 0 - 9.4-15.9 HB THR 102 - HE2 LYS 61 far 0 89 0 - 9.7-15.2 Violated in 0 structures by 0.00 A. Peak 3102 from cnoeabs.peaks (1.84, 2.94, 41.80 ppm; 4.50 A): 5 out of 14 assignments used, quality = 1.00: HB2 LYS 93 + HE2 LYS 93 OK 92 92 100 100 4.0-4.6 2.9/3105=87, 3069/3.0=83...(53) HB3 LYS 85 + HE3 LYS 85 OK 83 83 100 100 2.0-4.5 4.8=81, 3.0/2652=37...(45) HB3 LYS 85 + HE2 LYS 85 OK 75 75 100 100 2.2-4.0 4.8=81, 3.0/2652=39...(45) HB2 LYS 48 + HE2 LYS 48 OK 44 55 80 100 3.6-4.9 4.9=78, 3069/3.0=26...(32) HB2 LYS 48 + HE3 LYS 48 OK 41 63 65 100 2.8-5.4 4.9=78, 3069/3.0=26...(32) HB2 MET 11 - HE2 LYS 61 far 9 63 15 - 3.7-8.2 HB3 LYS 76 - HE2 LYS 85 far 8 82 10 - 4.3-8.7 HB2 MET 11 - HE3 LYS 61 far 3 63 5 - 3.8-8.4 ! HB2 LYS 93 - HE3 LYS 93 far 0 100 0 - 4.8-5.4 HB3 LYS 76 - HE3 LYS 85 far 0 90 0 - 4.9-8.7 HB VAL 80 - HE3 LYS 85 far 0 69 0 - 7.8-10.9 HB VAL 80 - HE2 LYS 85 far 0 62 0 - 8.0-10.9 HB3 LEU 126 - HE2 LYS 85 far 0 94 0 - 9.3-13.5 HB3 LEU 126 - HE3 LYS 85 far 0 99 0 - 9.6-13.5 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 21 assignments used, quality = 1.00: * HB3 LYS 93 + HE3 LYS 93 OK 100 100 100 100 4.0-4.5 3070/3.0=85, 5.1=70...(53) HB3 LYS 93 + HE2 LYS 93 OK 92 92 100 100 3.9-4.4 2.9/3105=88, 3070/3.0=85...(52) HB3 LYS 48 + HE3 LYS 48 OK 84 85 100 100 2.9-4.6 4.9=81, 2.9/1220=25...(34) HB3 LYS 48 + HE2 LYS 48 OK 76 76 100 100 3.4-4.6 4.9=81, 6444/7.0=24...(34) HB3 LYS 85 + HE3 LYS 85 OK 58 58 100 100 2.0-4.5 4.8=84, 3.0/2652=37...(45) HB2 LYS 48 + HE2 LYS 48 OK 54 64 85 100 3.6-4.9 4.9=81, ~1179=22...(32) HB3 LYS 85 + HE2 LYS 85 OK 52 52 100 100 2.2-4.0 4.8=84, 3.0/2652=40...(44) HB2 LYS 48 + HE3 LYS 48 OK 47 72 65 100 2.8-5.4 4.9=81, 2.9/1220=25...(32) HB3 ARG 89 - HE3 LYS 93 far 0 98 0 - 5.8-8.4 HB3 ARG 89 - HE2 LYS 93 far 0 88 0 - 6.7-9.5 HB2 LYS 86 - HE3 LYS 85 far 0 69 0 - 6.9-10.4 HB2 LYS 86 - HE2 LYS 85 far 0 62 0 - 7.1-10.2 HG13 ILE 83 - HE2 LYS 85 far 0 66 0 - 8.4-11.7 QE MET 68 - HE2 LYS 93 far 0 78 0 - 8.5-10.3 HB2 MET 59 - HE2 LYS 61 far 0 60 0 - 8.5-12.0 HB2 MET 59 - HE3 LYS 61 far 0 60 0 - 9.0-11.9 HB ILE 101 - HE3 LYS 93 far 0 97 0 - 9.2-12.8 HG13 ILE 83 - HE3 LYS 85 far 0 74 0 - 9.4-11.5 HB ILE 101 - HE2 LYS 61 far 0 95 0 - 9.5-13.4 HB ILE 101 - HE2 LYS 93 far 0 87 0 - 9.7-13.8 QE MET 68 - HE3 LYS 93 far 0 90 0 - 9.8-11.2 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 12 assignments used, quality = 1.00: * HG2 LYS 93 + HE3 LYS 93 OK 100 100 100 100 3.4-4.0 3.8=100 HG3 LYS 85 + HE3 LYS 85 OK 98 98 100 100 2.6-4.1 3.5=100 HG2 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.2-3.4 3.8=100 HG3 LYS 85 + HE2 LYS 85 OK 69 92 75 100 2.0-4.2 3.5=100 HG3 LYS 76 - HE2 LYS 85 far 0 94 0 - 4.8-9.1 HG3 LYS 76 - HE3 LYS 85 far 0 99 0 - 5.1-9.1 HD2 LYS 76 - HE2 LYS 85 far 0 93 0 - 5.6-9.9 HD2 LYS 76 - HE3 LYS 85 far 0 99 0 - 5.6-9.8 QB ALA 135 - HE3 LYS 85 far 0 99 0 - 7.2-9.4 QB ALA 135 - HE2 LYS 85 far 0 93 0 - 7.5-9.5 HB2 GLU 122 - HE2 LYS 48 far 0 72 0 - 9.4-12.6 HB2 GLU 122 - HE3 LYS 48 far 0 81 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 3105 from cnoeabs.peaks (1.41, 2.94, 41.80 ppm; 3.23 A): 1 out of 8 assignments used, quality = 0.87: HG3 LYS 93 + HE2 LYS 93 OK 87 92 95 100 2.0-3.5 3065=73, 1.8/3054=46...(40) ! HG3 LYS 93 - HE3 LYS 93 far 5 100 5 - 3.3-4.1 HG2 ARG 49 - HE3 LYS 48 far 0 58 0 - 6.9-9.0 HG2 ARG 49 - HE2 LYS 48 far 0 50 0 - 7.1-9.5 HG2 LYS 86 - HE3 LYS 85 far 0 71 0 - 7.4-11.0 HG2 LYS 86 - HE2 LYS 85 far 0 64 0 - 7.6-10.8 HG12 ILE 91 - HE2 LYS 85 far 0 88 0 - 8.0-11.9 HG12 ILE 91 - HE3 LYS 85 far 0 95 0 - 8.1-11.9 Violated in 2 structures by 0.03 A. Peak 3106 from cnoeabs.peaks (1.68, 2.94, 41.80 ppm; 3.29 A): 8 out of 24 assignments used, quality = 1.00: * HD2 LYS 93 + HE3 LYS 93 OK 100 100 100 100 2.2-2.7 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 96 96 100 100 2.2-3.0 3.0=100 HD2 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.4-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 90 90 100 100 2.3-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 88 88 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 82 82 100 100 2.2-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 65 65 100 100 2.2-2.7 3.0=100 HD3 LYS 93 + HE2 LYS 93 OK 55 55 100 100 2.5-3.0 3.0=100 HB2 LYS 85 - HE3 LYS 85 far 11 76 15 - 2.1-5.1 HB2 LYS 85 - HE2 LYS 85 far 10 69 15 - 3.1-4.9 HG2 ARG 89 - HE3 LYS 93 far 0 96 0 - 4.9-9.4 HG2 ARG 89 - HE2 LYS 93 far 0 84 0 - 5.6-10.4 HG LEU 97 - HE2 LYS 93 far 0 90 0 - 6.7-10.3 HD2 LYS 86 - HE3 LYS 85 far 0 74 0 - 7.1-9.9 HD2 LYS 86 - HE2 LYS 85 far 0 66 0 - 7.3-9.9 HB3 LEU 95 - HE2 LYS 93 far 0 60 0 - 7.5-11.0 HB ILE 58 - HE3 LYS 61 far 0 73 0 - 7.6-10.7 HG LEU 97 - HE3 LYS 93 far 0 99 0 - 7.6-10.2 HB ILE 58 - HE2 LYS 61 far 0 73 0 - 8.1-10.6 HB3 LEU 95 - HE3 LYS 93 far 0 71 0 - 8.8-11.3 HB2 LEU 95 - HE2 LYS 93 far 0 84 0 - 8.8-12.0 HG2 ARG 89 - HE3 LYS 85 far 0 94 0 - 9.0-14.6 HG2 ARG 89 - HE2 LYS 85 far 0 87 0 - 9.8-14.8 HB2 MET 68 - HE2 LYS 93 far 0 78 0 - 9.9-12.4 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 14 assignments used, quality = 1.00: * HD3 LYS 93 + HE3 LYS 93 OK 100 100 100 100 2.2-2.7 3.0=95, 3052/3.8=35...(41) HD3 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.5-3.0 3.0=95, 3.0/3105=41...(34) HD2 LYS 48 + HE3 LYS 48 OK 84 86 100 97 2.3-3.0 3.0=95, 1178/3.6=17...(10) HD2 LYS 48 + HE2 LYS 48 OK 75 78 100 97 2.2-3.0 3.0=95, 1178/3.6=17...(10) HD3 LYS 48 + HE3 LYS 48 OK 70 72 100 97 2.2-3.0 3.0=95, 1178/3.6=17...(10) HD2 LYS 93 + HE3 LYS 93 OK 65 65 100 100 2.2-2.7 3.0=95, ~3105=21...(39) HD3 LYS 48 + HE2 LYS 48 OK 62 64 100 97 2.2-3.0 3.0=95, 1178/3.6=17...(10) HD2 LYS 93 + HE2 LYS 93 OK 55 55 100 100 2.4-3.0 3.0=95, 3.0/3105=41...(33) HG2 ARG 89 - HE3 LYS 93 far 0 92 0 - 4.9-9.4 HG2 ARG 89 - HE2 LYS 93 far 0 80 0 - 5.6-10.4 HB2 LEU 95 - HE2 LYS 93 far 0 80 0 - 8.8-12.0 HG2 ARG 89 - HE3 LYS 85 far 0 90 0 - 9.0-14.6 HG2 ARG 89 - HE2 LYS 85 far 0 82 0 - 9.8-14.8 HB2 MET 68 - HE2 LYS 93 far 0 86 0 - 9.9-12.4 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 2.8-2.8 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 - 9.6-10.7 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 3.4-3.5 3.5=100 H ILE 91 - HA2 GLY 94 far 0 99 0 - 7.3-7.5 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 - 5.6-5.7 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 3.0-3.1 3.5=100 H ILE 91 - HA3 GLY 94 far 0 99 0 - 6.1-6.4 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 - 7.4-7.9 H ILE 91 - HA LEU 95 far 0 99 0 - 9.2-9.5 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 9 assignments used, quality = 1.00: * HB2 LEU 95 + HA LEU 95 OK 100 100 100 100 2.2-2.2 3.0=100 HB2 MET 68 + HA LEU 95 OK 85 100 100 85 3.1-3.9 8430/3152=47...(7) HG LEU 97 - HA LEU 95 far 0 87 0 - 4.7-5.2 HG13 ILE 136 - HA ALA 135 far 0 78 0 - 7.1-7.2 HB VAL 71 - HA LEU 95 far 0 100 0 - 7.4-8.1 HG2 ARG 140 - HA ALA 135 far 0 79 0 - 7.6-7.9 HD2 LYS 93 - HA LEU 95 far 0 96 0 - 8.8-10.0 HG3 ARG 141 - HA ALA 135 far 0 70 0 - 8.9-10.4 HD3 LYS 93 - HA LEU 95 far 0 92 0 - 9.1-10.0 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 9 assignments used, quality = 1.00: * HB3 LEU 95 + HA LEU 95 OK 100 100 100 100 2.9-2.9 3.0=100 HG LEU 97 - HA LEU 95 far 0 85 0 - 4.7-5.2 HD2 LYS 86 - HA ALA 135 far 0 85 0 - 6.4-7.3 HD2 LYS 93 - HA LEU 95 far 0 71 0 - 8.8-10.0 HG3 ARG 141 - HA ALA 135 far 0 65 0 - 8.9-10.4 HG LEU 66 - HA LEU 95 far 0 81 0 - 9.3-11.4 HB3 ARG 109 - HA ALA 135 far 0 67 0 - 9.4-10.9 HB2 LYS 85 - HA ALA 135 far 0 85 0 - 9.8-10.3 HB3 GLU 81 - HA ALA 135 far 0 56 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 3123 from cnoeabs.peaks (1.76, 4.27, 54.31 ppm; 3.71 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 95 + HA LEU 95 OK 100 100 100 100 3.6-3.6 2.1/3152=90, 4.3=66...(16) HB ILE 83 - HA ALA 135 far 0 84 0 - 4.6-4.8 HG LEU 72 - HA LEU 95 far 0 68 0 - 6.4-6.7 HG3 ARG 140 - HA ALA 135 far 0 67 0 - 7.7-8.5 HB3 MET 59 - HA LEU 95 far 0 85 0 - 8.5-11.2 HB2 GLU 81 - HA ALA 135 far 0 65 0 - 9.5-9.8 HB3 ARG 35 - HA LEU 95 far 0 98 0 - 9.9-12.4 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 2.5-2.7 3152=100, 2.1/3123=44...(19) QG1 VAL 80 - HA ALA 135 far 0 67 0 - 3.9-4.3 QD1 ILE 136 - HA ALA 135 far 0 63 0 - 4.8-5.1 QD2 LEU 72 - HA LEU 95 far 0 90 0 - 4.9-5.4 QD1 LEU 72 - HA LEU 95 far 0 83 0 - 7.0-7.4 QD1 LEU 79 - HA ALA 135 far 0 85 0 - 8.2-8.6 QG2 VAL 73 - HA LEU 95 far 0 78 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 3125 from cnoeabs.peaks (0.82, 4.27, 54.31 ppm; 3.15 A): 0 out of 2 assignments used, quality = 0.00: QG1 VAL 80 - HA ALA 135 far 0 65 0 - 3.9-4.3 ! QD1 LEU 95 - HA LEU 95 far 0 100 0 - 4.0-4.1 Violated in 20 structures by 0.49 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 3.6-3.6 3.9=100 H ILE 91 - HB2 LEU 95 far 0 99 0 - 9.1-9.5 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 3 assignments used, quality = 1.00: * HA LEU 95 + HB2 LEU 95 OK 100 100 100 100 2.2-2.2 3.0=100 HB THR 92 - HB2 LEU 95 far 0 63 0 - 6.7-6.9 HB THR 99 - HB2 LEU 95 far 0 99 0 - 9.5-11.9 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): 1 out of 5 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 far 0 85 0 - 3.7-4.1 HG LEU 66 - HB2 LEU 95 far 0 81 0 - 7.7-9.6 HG LEU 26 - HB2 LEU 95 far 0 93 0 - 9.1-10.2 HD2 LYS 93 - HB2 LEU 95 far 0 71 0 - 9.4-11.0 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 3 assignments used, quality = 1.00: * HG LEU 95 + HB2 LEU 95 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 MET 59 - HB2 LEU 95 far 0 85 0 - 6.7-9.1 HG LEU 72 - HB2 LEU 95 far 0 68 0 - 6.9-7.4 Violated in 0 structures by 0.00 A. Peak 3132 from cnoeabs.peaks (0.78, 1.67, 42.25 ppm; 3.99 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 95 + HB2 LEU 95 OK 100 100 100 100 2.3-2.4 3.1=100 QD2 LEU 72 - HB2 LEU 95 far 0 90 0 - 5.6-6.1 QD1 LEU 72 - HB2 LEU 95 far 0 83 0 - 7.7-8.1 QG2 VAL 73 - HB2 LEU 95 far 0 78 0 - 7.9-8.2 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 2.4-2.5 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 3.0-3.1 3.9=100 H ILE 91 - HB3 LEU 95 far 0 99 0 - 8.7-8.9 Violated in 0 structures by 0.00 A. Peak 3136 from cnoeabs.peaks (4.27, 1.70, 42.25 ppm; 4.35 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 95 + HB3 LEU 95 OK 100 100 100 100 2.9-2.9 3.0=100 HB THR 92 - HB3 LEU 95 far 0 63 0 - 5.2-5.4 HB THR 99 - HB3 LEU 95 far 0 99 0 - 7.9-10.4 HA ARG 89 - HB3 LEU 95 far 0 78 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 3137 from cnoeabs.peaks (1.67, 1.70, 42.25 ppm; 3.37 A): 2 out of 7 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 84 87 100 97 2.1-2.5 7125/4.6=30, 2.1/3220=28...(24) HB2 MET 68 - HB3 LEU 95 far 0 100 0 - 5.1-5.5 HD2 LYS 93 - HB3 LEU 95 far 0 96 0 - 8.0-9.9 HD3 LYS 93 - HB3 LEU 95 far 0 92 0 - 8.6-9.6 HB VAL 71 - HB3 LEU 95 far 0 100 0 - 9.3-9.7 HB2 PRO 57 - HB3 LEU 95 far 0 90 0 - 9.9-10.5 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 3 assignments used, quality = 1.00: * HG LEU 95 + HB3 LEU 95 OK 100 100 100 100 2.5-2.5 3.0=100 HB3 MET 59 - HB3 LEU 95 far 0 85 0 - 5.6-8.4 HG LEU 72 - HB3 LEU 95 far 0 68 0 - 7.3-7.6 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 3.2-3.2 3.1=100 QD2 LEU 72 - HB3 LEU 95 far 0 90 0 - 6.3-6.7 QD1 LEU 72 - HB3 LEU 95 far 0 83 0 - 8.0-8.4 QG2 VAL 73 - HB3 LEU 95 far 0 78 0 - 8.3-8.5 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 2.1-2.2 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 1.8-1.9 7118=100, 7119/2.1=85...(18) H ILE 91 - HG LEU 95 far 0 99 0 - 6.3-6.5 Violated in 0 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 3.6-3.6 3123=100, 3152/2.1=97...(16) HB THR 92 + HG LEU 95 OK 28 63 45 99 4.3-4.5 2.1/10082=45, ~9067=40...(21) HB THR 99 - HG LEU 95 far 0 99 0 - 7.1-9.5 HA ARG 89 - HG LEU 95 far 0 78 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 3145 from cnoeabs.peaks (1.67, 1.76, 26.21 ppm; 4.11 A): 2 out of 10 assignments used, quality = 1.00: * HB2 LEU 95 + HG LEU 95 OK 100 100 100 100 3.0-3.0 3.0=100 HG LEU 97 + HG LEU 95 OK 87 87 100 100 2.6-2.9 2.1/11016=55...(22) HB2 MET 68 - HG LEU 95 far 10 100 10 - 4.3-4.6 HG LEU 26 - HG LEU 39 far 0 44 0 - 6.7-7.3 HD2 LYS 93 - HG LEU 95 far 0 96 0 - 7.1-8.6 HD3 LYS 93 - HG LEU 95 far 0 92 0 - 7.7-8.7 HB VAL 71 - HG LEU 95 far 0 100 0 - 8.1-8.3 HG2 ARG 89 - HG LEU 95 far 0 100 0 - 8.9-11.1 HB VAL 71 - HG LEU 39 far 0 68 0 - 9.4-10.2 HB2 MET 68 - HG LEU 39 far 0 67 0 - 9.8-10.3 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 8 assignments used, quality = 1.00: * HB3 LEU 95 + HG LEU 95 OK 100 100 100 100 2.5-2.5 3.0=100 HG LEU 97 + HG LEU 95 OK 85 85 100 100 2.6-2.9 2.1/11016=55...(22) HD2 LYS 36 - HG LEU 39 far 0 34 0 - 6.5-7.6 HG LEU 26 - HG LEU 39 far 0 59 0 - 6.7-7.3 HG LEU 66 - HG LEU 39 far 0 48 0 - 6.8-7.7 HD2 LYS 93 - HG LEU 95 far 0 71 0 - 7.1-8.6 HG3 ARG 89 - HG LEU 95 far 0 78 0 - 8.4-10.1 HG LEU 66 - HG LEU 95 far 0 81 0 - 9.7-11.3 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 6 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 far 0 90 0 - 4.9-5.3 QD1 LEU 72 - HG LEU 95 far 0 83 0 - 6.2-6.6 QG2 VAL 73 - HG LEU 95 far 0 78 0 - 6.6-6.8 QD2 LEU 95 - HG LEU 39 far 0 68 0 - 9.0-9.5 QD1 LEU 79 - HG LEU 95 far 0 100 0 - 9.8-10.2 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 - 6.8-7.6 QD1 LEU 95 - HG LEU 39 far 0 68 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 3151 from cnoeabs.peaks (7.54, 0.78, 22.75 ppm; 3.43 A): 1 out of 10 assignments used, quality = 1.00: * H LEU 95 + QD2 LEU 95 OK 100 100 100 100 2.5-2.7 7119=100, 7118/2.1=69...(20) H LEU 95 - QD2 LEU 72 far 0 45 0 - 4.5-4.9 H ILE 91 - QD2 LEU 95 far 0 99 0 - 5.6-5.9 H ILE 91 - QD2 LEU 72 far 0 42 0 - 5.8-6.2 H TRP 88 - QD1 LEU 79 far 0 97 0 - 6.7-7.7 H LYS 86 - QD1 LEU 79 far 0 82 0 - 7.4-7.9 H ILE 91 - QD1 LEU 79 far 0 94 0 - 8.0-8.4 H TRP 88 - QD2 LEU 95 far 0 100 0 - 9.2-9.7 H ILE 91 - QG2 THR 74 far 0 60 0 - 9.5-10.1 H TRP 88 - QD2 LEU 72 far 0 45 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 3152 from cnoeabs.peaks (4.27, 0.78, 22.75 ppm; 2.74 A): 1 out of 14 assignments used, quality = 0.98: * HA LEU 95 + QD2 LEU 95 OK 98 100 100 98 2.5-2.7 3124=79, 3123/2.1=37...(19) HA3 GLY 78 - QG2 THR 74 far 0 60 0 - 3.2-4.6 HA LEU 95 - QD2 LEU 72 far 0 45 0 - 4.9-5.4 HB THR 92 - QD2 LEU 95 far 0 63 0 - 5.5-5.8 HA3 GLY 78 - QD1 LEU 79 far 0 94 0 - 5.7-6.1 HA ARG 89 - QD2 LEU 95 far 0 78 0 - 7.6-8.1 HB THR 99 - QD2 LEU 95 far 0 99 0 - 7.9-9.7 HB THR 92 - QD2 LEU 72 far 0 22 0 - 7.9-8.3 HA ALA 135 - QD1 LEU 79 far 0 92 0 - 8.2-8.6 HA ARG 89 - QD2 LEU 72 far 0 29 0 - 8.8-9.4 HA PRO 118 - QG2 THR 74 far 0 59 0 - 8.9-9.3 HA PRO 118 - QD1 LEU 79 far 0 93 0 - 8.9-9.5 HB THR 99 - QD2 LEU 72 far 0 43 0 - 9.3-11.2 HA3 GLY 78 - QD2 LEU 72 far 0 42 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 3153 from cnoeabs.peaks (1.67, 0.78, 22.75 ppm; 2.88 A): 5 out of 25 assignments used, quality = 1.00: * HB2 LEU 95 + QD2 LEU 95 OK 97 100 100 97 2.3-2.4 3.1=77, 3.0/3152=48...(15) HB2 MET 68 + QD2 LEU 95 OK 96 100 100 96 1.9-2.0 8430=53, 2.9/8427=37...(17) HG2 ARG 124 + QG2 THR 74 OK 49 63 100 78 1.9-2.9 4208/9481=31, 11070=29...(9) HB VAL 71 + QD2 LEU 72 OK 43 45 100 95 2.6-2.9 2.1/8516=31...(16) HB2 MET 68 + QD2 LEU 72 OK 30 44 100 69 2.6-3.0 1965/8424=36, 8430=24...(10) HG LEU 97 - QD2 LEU 95 far 0 87 0 - 4.1-4.3 HB VAL 71 - QD2 LEU 95 far 0 100 0 - 5.0-5.1 HG13 ILE 136 - QD1 LEU 79 far 0 90 0 - 5.3-5.9 HB2 LEU 95 - QD2 LEU 72 far 0 45 0 - 5.6-6.1 HB VAL 71 - QG2 THR 74 far 0 63 0 - 5.9-6.0 HG LEU 97 - QD2 LEU 72 far 0 34 0 - 7.1-7.5 HB2 LYS 114 - QD1 LEU 79 far 0 86 0 - 7.4-8.3 HD2 LYS 93 - QD2 LEU 95 far 0 96 0 - 7.6-8.5 HD2 LYS 93 - QD2 LEU 72 far 0 40 0 - 8.0-8.8 HD3 LYS 93 - QD2 LEU 95 far 0 92 0 - 8.0-8.7 HD3 LYS 93 - QD2 LEU 72 far 0 37 0 - 8.5-9.0 HB2 MET 68 - QG2 THR 74 far 0 62 0 - 8.7-8.9 HG2 ARG 89 - QD2 LEU 95 far 0 100 0 - 8.8-10.6 HG2 ARG 124 - QD1 LEU 79 far 0 96 0 - 8.8-10.0 HG LEU 26 - QD2 LEU 95 far 0 76 0 - 8.8-9.6 HB2 PRO 57 - QD2 LEU 95 far 0 90 0 - 8.9-9.6 HG2 ARG 89 - QD2 LEU 72 far 0 45 0 - 9.0-11.2 HG2 ARG 140 - QD1 LEU 79 far 0 91 0 - 9.4-11.1 HG2 ARG 124 - QD2 LEU 72 far 0 44 0 - 9.6-10.4 HB VAL 71 - QD1 LEU 79 far 0 97 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 3154 from cnoeabs.peaks (1.70, 0.78, 22.75 ppm; 3.34 A increased from 2.97 A): 1 out of 16 assignments used, quality = 1.00: * HB3 LEU 95 + QD2 LEU 95 OK 100 100 100 100 3.2-3.2 3.1=100 HB3 ARG 109 - QD1 LEU 79 far 0 78 0 - 3.7-4.6 HG LEU 97 - QD2 LEU 95 far 0 85 0 - 4.1-4.3 HB3 LEU 95 - QD2 LEU 72 far 0 45 0 - 6.3-6.7 HB3 GLU 81 - QD1 LEU 79 far 0 67 0 - 6.4-6.7 HG LEU 66 - QD2 LEU 95 far 0 81 0 - 6.6-8.1 HB3 GLU 81 - QG2 THR 74 far 0 39 0 - 6.8-7.3 HG LEU 97 - QD2 LEU 72 far 0 33 0 - 7.1-7.5 HD2 LYS 93 - QD2 LEU 95 far 0 71 0 - 7.6-8.5 HD2 LYS 93 - QD2 LEU 72 far 0 26 0 - 8.0-8.8 HD2 LYS 86 - QD1 LEU 79 far 0 96 0 - 8.0-8.6 HB2 LYS 85 - QD1 LEU 79 far 0 96 0 - 8.3-9.5 HG3 ARG 89 - QD2 LEU 95 far 0 78 0 - 8.6-9.8 HG3 ARG 89 - QD2 LEU 72 far 0 29 0 - 8.6-10.9 HG LEU 26 - QD2 LEU 95 far 0 93 0 - 8.8-9.6 HG LEU 66 - QD1 LEU 79 far 0 74 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 3155 from cnoeabs.peaks (1.76, 0.78, 22.75 ppm; 2.64 A): 2 out of 17 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 72 - QD2 LEU 95 far 0 68 0 - 3.6-4.0 HB ILE 83 - QD1 LEU 79 far 0 95 0 - 4.4-4.8 HG LEU 95 - QD2 LEU 72 far 0 45 0 - 4.9-5.3 HB2 GLU 81 - QD1 LEU 79 far 0 76 0 - 6.6-7.1 HB2 GLU 81 - QG2 THR 74 far 0 45 0 - 6.9-7.3 HB3 MET 59 - QD2 LEU 95 far 0 85 0 - 7.0-8.6 HG LEU 72 - QG2 THR 74 far 0 36 0 - 8.3-8.4 HB3 ARG 35 - QD2 LEU 95 far 0 98 0 - 8.7-10.8 HG2 PRO 57 - QD2 LEU 95 far 0 71 0 - 8.7-9.4 HB3 ARG 35 - QD2 LEU 72 far 0 42 0 - 8.7-11.3 HG2 PRO 57 - QD1 LEU 79 far 0 65 0 - 9.0-9.5 HG LEU 39 - QD2 LEU 95 far 0 93 0 - 9.0-9.5 HG LEU 72 - QD1 LEU 79 far 0 62 0 - 9.5-9.8 HG LEU 95 - QD1 LEU 79 far 0 97 0 - 9.8-10.2 HG3 ARG 140 - QD1 LEU 79 far 0 78 0 - 9.9-12.0 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 10 assignments used, quality = 1.00: * QD1 LEU 95 + QD2 LEU 95 OK 100 100 100 100 2.0-2.1 2.1=100 QD2 LEU 126 - QG2 THR 74 far 0 36 0 - 3.1-4.4 QD1 LEU 95 - QD2 LEU 72 far 0 45 0 - 5.1-5.4 QG1 VAL 80 - QD1 LEU 79 far 0 76 0 - 5.5-5.8 QD1 LEU 95 - QD1 LEU 79 far 0 97 0 - 7.4-7.7 QD2 LEU 126 - QD1 LEU 79 far 0 62 0 - 7.5-8.3 QG1 VAL 80 - QG2 THR 74 far 0 45 0 - 8.4-8.6 QD2 LEU 126 - QD2 LEU 72 far 0 25 0 - 8.5-9.6 QD1 LEU 95 - QG2 THR 74 far 0 63 0 - 8.6-8.9 HG LEU 42 - QG2 THR 74 far 0 63 0 - 9.8-10.4 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 3.6-3.6 7120=100, 7119/2.1=84...(21) H ILE 91 - QD1 LEU 95 far 0 99 0 - 6.0-6.3 H TRP 88 - QD1 LEU 95 far 0 100 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 3160 from cnoeabs.peaks (4.27, 0.82, 26.88 ppm; 4.18 A increased from 3.93 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 95 + QD1 LEU 95 OK 100 100 100 100 4.0-4.1 4.0=100 HB THR 92 + QD1 LEU 95 OK 62 63 100 100 4.0-4.4 3.0/9067=71, 2.1/9074=52...(23) HA ARG 89 - QD1 LEU 95 far 0 78 0 - 6.7-7.4 HB THR 99 - QD1 LEU 95 far 0 99 0 - 6.8-8.7 HA PRO 118 - HG LEU 42 far 0 97 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 3161 from cnoeabs.peaks (1.67, 0.82, 26.88 ppm; 3.38 A): 2 out of 14 assignments used, quality = 1.00: * HB2 LEU 95 + QD1 LEU 95 OK 100 100 100 100 2.4-2.5 3.1=100 HG LEU 97 + QD1 LEU 95 OK 85 87 100 98 2.2-2.5 3.0/10096=42...(22) HB2 MET 68 - QD1 LEU 95 far 0 100 0 - 4.2-4.7 HB2 PRO 57 - QD1 LEU 95 far 0 90 0 - 7.0-7.5 HB VAL 71 - QD1 LEU 95 far 0 100 0 - 7.1-7.5 HD2 LYS 93 - QD1 LEU 95 far 0 96 0 - 7.4-8.9 HD3 LYS 93 - QD1 LEU 95 far 0 92 0 - 7.9-8.9 HG LEU 26 - QD1 LEU 95 far 0 76 0 - 8.4-9.2 HD3 LYS 48 - HG LEU 42 far 0 98 0 - 8.6-9.9 HG2 ARG 89 - QD1 LEU 95 far 0 100 0 - 8.7-10.1 HD2 LYS 48 - HG LEU 42 far 0 100 0 - 9.0-11.3 HB2 LYS 114 - HG LEU 42 far 0 91 0 - 9.5-10.2 HG LEU 26 - HG LEU 42 far 0 74 0 - 9.5-10.6 HB2 LYS 114 - QD1 LEU 95 far 0 92 0 - 10.0-10.8 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 2.1-2.2 3.1=100 HG LEU 97 + QD1 LEU 95 OK 83 85 100 98 2.2-2.5 3.0/10096=41, 2.1/941=27...(23) HG LEU 66 - HG LEU 42 far 0 79 0 - 5.3-8.0 HG LEU 66 - QD1 LEU 95 far 0 81 0 - 6.2-7.7 HD2 LYS 93 - QD1 LEU 95 far 0 71 0 - 7.4-8.9 HG3 ARG 89 - QD1 LEU 95 far 0 78 0 - 8.0-9.2 HG LEU 26 - QD1 LEU 95 far 0 93 0 - 8.4-9.2 HB3 ARG 109 - QD1 LEU 95 far 0 85 0 - 9.1-9.8 HG LEU 26 - HG LEU 42 far 0 92 0 - 9.5-10.6 HB ILE 58 - QD1 LEU 95 far 0 100 0 - 9.5-9.8 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 7 assignments used, quality = 1.00: * HG LEU 95 + QD1 LEU 95 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 MET 59 - QD1 LEU 95 far 0 85 0 - 4.4-6.0 HG LEU 72 - QD1 LEU 95 far 0 68 0 - 5.6-5.9 HG LEU 39 - HG LEU 42 far 0 92 0 - 6.8-7.6 HG2 PRO 57 - QD1 LEU 95 far 0 71 0 - 7.2-7.6 HB2 ARG 49 - HG LEU 42 far 0 85 0 - 9.0-11.5 HG LEU 39 - QD1 LEU 95 far 0 93 0 - 9.9-10.5 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 2.0-2.1 2.1=100 QD2 LEU 72 - QD1 LEU 95 far 0 90 0 - 5.1-5.4 QG2 VAL 73 - QD1 LEU 95 far 0 78 0 - 5.1-5.2 QD1 LEU 72 - QD1 LEU 95 far 0 83 0 - 6.4-6.6 QD1 LEU 79 - QD1 LEU 95 far 0 100 0 - 7.4-7.7 QG2 THR 74 - QD1 LEU 95 far 0 99 0 - 8.6-8.9 QG2 THR 74 - HG LEU 42 far 0 99 0 - 9.8-10.4 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 2.4-2.6 7130=100, 7149/7150=38...(13) H ASN 96 - HA ASP 30 far 0 49 0 - 8.9-10.7 Violated in 0 structures by 0.00 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 2.4-2.5 3.0=100 HB2 ASN 96 - HA ASP 30 far 0 49 0 - 6.6-9.1 Violated in 0 structures by 0.00 A. Peak 3170 from cnoeabs.peaks (3.11, 4.38, 53.73 ppm; 3.21 A increased from 3.02 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 96 + HA ASN 96 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 ASN 96 - HA ASP 30 far 0 49 0 - 7.7-10.1 Violated in 0 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 1.8-2.2 7144=95, 7145/3175=83 H LYS 93 - HA ASN 96 far 0 83 0 - 5.9-6.5 HD22 ASN 96 - HA ASP 30 far 0 49 0 - 8.7-11.2 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 2 assignments used, quality = 1.00: * H LEU 97 + HA ASN 96 OK 100 100 100 100 3.1-3.4 7150=100, 7149/7130=66...(11) H LYS 93 - HA ASN 96 far 0 57 0 - 5.9-6.5 Violated in 1 structures by 0.00 A. Peak 3174 from cnoeabs.peaks (8.08, 2.74, 37.09 ppm; 3.51 A increased from 3.12 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 96 + HB2 ASN 96 OK 100 100 100 100 3.4-3.8 7131=100, 7130/3175=74...(11) Violated in 1 structures by 0.01 A. Peak 3175 from cnoeabs.peaks (4.38, 2.74, 37.09 ppm; 2.84 A): 1 out of 3 assignments used, quality = 0.98: * HA ASN 96 + HB2 ASN 96 OK 98 100 100 98 2.4-2.5 3.0=84, 7130/7131=40...(11) HA ASP 30 - HB2 ASN 96 far 0 96 0 - 6.6-9.1 HA ASP 65 - HB2 ASN 96 far 0 78 0 - 8.4-9.2 Violated in 0 structures by 0.00 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; 3.75 A increased from 3.53 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 96 + HB2 ASN 96 OK 100 100 100 100 3.6-3.7 3.5=100 QD PHE 67 - HB2 ASN 96 far 0 89 0 - 9.6-11.2 Violated in 0 structures by 0.00 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 2.6-2.8 7145=100, 3172/3175=35 H LYS 93 - HB2 ASN 96 far 0 83 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 3180 from cnoeabs.peaks (7.65, 2.74, 37.09 ppm; 3.54 A): 0 out of 2 assignments used, quality = 0.00: ! H LEU 97 - HB2 ASN 96 far 0 100 0 - 4.4-4.5 H LYS 93 - HB2 ASN 96 far 0 57 0 - 7.9-8.4 Violated in 20 structures by 0.86 A. Peak 3181 from cnoeabs.peaks (8.08, 3.11, 37.09 ppm; 3.94 A increased from 3.15 A): 1 out of 1 assignment used, quality = 0.99: * H ASN 96 + HB3 ASN 96 OK 99 100 100 99 3.4-3.8 3.9=99 Violated in 0 structures by 0.00 A. Peak 3182 from cnoeabs.peaks (4.38, 3.11, 37.09 ppm; 3.15 A increased from 2.80 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 96 + HB3 ASN 96 OK 100 100 100 100 3.0-3.0 3.0=100 HA ASP 65 - HB3 ASN 96 far 0 78 0 - 7.6-8.6 HA ASP 30 - HB3 ASN 96 far 0 96 0 - 7.7-10.1 Violated in 0 structures by 0.00 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; 4.28 A increased from 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 96 + HB3 ASN 96 OK 100 100 100 100 4.1-4.1 3.5=100 QD PHE 67 - HB3 ASN 96 far 0 89 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 3186 from cnoeabs.peaks (7.60, 3.11, 37.09 ppm; 3.72 A increased from 3.13 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 96 + HB3 ASN 96 OK 100 100 100 100 3.5-3.6 3.5=100 H LYS 93 - HB3 ASN 96 far 0 83 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 3187 from cnoeabs.peaks (7.65, 3.11, 37.09 ppm; 4.01 A increased from 3.56 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 97 + HB3 ASN 96 OK 100 100 100 100 3.4-3.9 7152=100, 7150/3.0=74...(11) H LYS 93 - HB3 ASN 96 far 0 57 0 - 8.1-8.4 H LEU 66 - HB3 ASN 96 far 0 95 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 3188 from cnoeabs.peaks (7.65, 4.55, 52.55 ppm; 3.71 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 LYS 93 - HA LEU 97 far 0 57 0 - 6.8-7.2 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 2.3-2.4 3.0=100 HD2 LYS 61 - HA LEU 97 far 0 96 0 - 7.6-10.9 HD3 LYS 61 - HA LEU 97 far 0 96 0 - 7.8-11.5 HB3 LEU 64 - HA LEU 97 far 0 97 0 - 7.9-10.0 HG LEU 108 - HA LEU 97 far 0 100 0 - 8.3-8.9 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 7 assignments used, quality = 1.00: * HB3 LEU 97 + HA LEU 97 OK 100 100 100 100 3.0-3.0 3.0=100 HG12 ILE 101 - HA LEU 97 far 0 68 0 - 5.5-6.3 QB ALA 104 - HA LEU 97 far 0 73 0 - 5.9-6.9 QG2 THR 99 - HA LEU 97 far 0 100 0 - 6.1-7.3 HG2 LYS 61 - HA LEU 97 far 0 99 0 - 7.1-10.5 HG3 LYS 61 - HA LEU 97 far 0 100 0 - 7.2-9.9 QG2 THR 102 - HA LEU 97 far 0 97 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 3192 from cnoeabs.peaks (1.68, 4.55, 52.55 ppm; 4.18 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 97 + HA LEU 97 OK 100 100 100 100 3.5-3.6 2.1/3217=97, 4.3=94...(20) HB3 LEU 95 - HA LEU 97 far 0 85 0 - 4.5-5.0 HB2 LEU 95 - HA LEU 97 far 0 87 0 - 6.2-6.6 HD2 LYS 93 - HA LEU 97 far 0 99 0 - 6.9-9.5 HB2 MET 68 - HA LEU 97 far 0 78 0 - 9.5-10.2 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 2.0-2.2 3217=100, 7159/2.9=55...(24) QD1 LEU 64 - HA LEU 97 far 0 95 0 - 6.4-7.1 QG2 ILE 56 - HA LEU 97 far 0 85 0 - 9.9-10.4 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 3.7-3.9 3.7=100 QD1 ILE 101 + HA LEU 97 OK 100 100 100 100 3.0-3.9 9172=99, 10178/3.0=66...(18) QG2 ILE 101 - HA LEU 97 far 0 100 0 - 6.1-7.2 QD1 LEU 64 - HA LEU 97 far 0 81 0 - 6.4-7.1 QG1 VAL 63 - HA LEU 97 far 0 68 0 - 8.0-8.6 QG2 ILE 56 - HA LEU 97 far 0 92 0 - 9.9-10.4 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 4 assignments used, quality = 1.00: * H LEU 97 + HB2 LEU 97 OK 100 100 100 100 3.5-3.6 7156=100, 7157/1.8=85...(16) H VAL 82 - HB2 LEU 79 far 0 55 0 - 6.0-6.1 H LYS 93 - HB2 LEU 97 far 0 57 0 - 6.3-6.6 H GLU 122 - HB2 LEU 79 far 0 63 0 - 9.1-9.5 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 2.3-2.4 3.0=100 HA PRO 98 - HB2 LEU 97 far 0 100 0 - 5.0-5.4 HA MET 59 - HB2 LEU 97 far 0 99 0 - 5.6-7.0 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): 1 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 far 0 73 0 - 4.1-4.9 HG12 ILE 101 - HB2 LEU 97 far 0 68 0 - 4.3-4.8 QG2 THR 99 - HB2 LEU 97 far 0 100 0 - 5.7-7.3 HB2 LEU 132 - HB2 LEU 79 far 0 73 0 - 6.2-6.4 HG2 LYS 61 - HB2 LEU 97 far 0 99 0 - 8.3-10.8 HG3 LYS 61 - HB2 LEU 97 far 0 100 0 - 8.4-10.4 QG2 THR 102 - HB2 LEU 97 far 0 97 0 - 8.4-10.7 HB3 LEU 87 - HB2 LEU 79 far 0 47 0 - 9.3-13.0 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 3.0-3.0 3.0=100 HB3 LEU 95 - HB2 LEU 97 far 0 85 0 - 4.8-5.3 HB2 LEU 95 - HB2 LEU 97 far 0 87 0 - 6.4-6.9 HD2 LYS 93 - HB2 LEU 97 far 0 99 0 - 6.9-9.7 HG2 ARG 124 - HB2 LEU 79 far 0 53 0 - 7.9-9.3 HG2 ARG 89 - HB2 LEU 97 far 0 87 0 - 9.6-11.3 HB2 MET 68 - HB2 LEU 97 far 0 78 0 - 9.7-10.1 HB ILE 58 - HB2 LEU 97 far 0 89 0 - 9.8-11.1 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 2.4-2.5 3.1=100 QD1 LEU 64 - HB2 LEU 97 far 0 95 0 - 5.2-6.6 QG2 ILE 83 - HB2 LEU 79 far 0 70 0 - 7.2-7.4 QD1 LEU 64 - HB2 LEU 79 far 0 66 0 - 9.3-9.7 QG2 ILE 56 - HB2 LEU 97 far 0 85 0 - 9.3-10.3 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 2.1-2.3 3.2=100 QD1 ILE 101 + HB2 LEU 97 OK 99 100 100 100 1.9-2.3 10178=83, 9172/3.0=50...(17) QG2 ILE 101 - HB2 LEU 97 far 0 100 0 - 4.6-5.7 QG2 VAL 80 - HB2 LEU 79 far 0 66 0 - 4.6-4.7 QD1 LEU 64 - HB2 LEU 97 far 0 81 0 - 5.2-6.6 QG2 ILE 83 - HB2 LEU 79 far 0 45 0 - 7.2-7.4 QG1 VAL 63 - HB2 LEU 97 far 0 68 0 - 8.4-9.2 QD1 LEU 64 - HB2 LEU 79 far 0 53 0 - 9.3-9.7 QG2 ILE 56 - HB2 LEU 97 far 0 92 0 - 9.3-10.3 QG2 ILE 136 - HB2 LEU 79 far 0 74 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 3202 from cnoeabs.peaks (7.65, 1.26, 41.43 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 97 + HB3 LEU 97 OK 100 100 100 100 2.7-2.9 7157=100, 3195/1.8=77...(18) H LYS 93 - HB3 LEU 97 far 0 57 0 - 4.5-4.8 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 3.0-3.0 3.0=100 HA PRO 98 - HB3 LEU 97 far 0 100 0 - 5.0-5.2 HA MET 59 - HB3 LEU 97 far 0 99 0 - 7.2-8.6 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 5 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 - 5.9-6.9 HB3 LEU 64 - HB3 LEU 97 far 0 97 0 - 7.5-10.0 HD2 LYS 61 - HB3 LEU 97 far 0 96 0 - 9.6-13.2 HD3 LYS 61 - HB3 LEU 97 far 0 96 0 - 9.9-13.5 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): 1 out of 6 assignments used, quality = 1.00: * HG LEU 97 + HB3 LEU 97 OK 100 100 100 100 2.3-2.4 3.0=100 HB3 LEU 95 - HB3 LEU 97 far 0 85 0 - 4.4-4.8 HD2 LYS 93 - HB3 LEU 97 far 0 99 0 - 5.4-8.2 HB2 LEU 95 - HB3 LEU 97 far 0 87 0 - 6.0-6.4 HG2 ARG 89 - HB3 LEU 97 far 0 87 0 - 8.1-9.8 HB2 MET 68 - HB3 LEU 97 far 0 78 0 - 8.7-9.1 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 3.2-3.2 3.1=100 QD1 LEU 64 - HB3 LEU 97 far 0 95 0 - 5.3-6.6 QG2 ILE 56 - HB3 LEU 97 far 0 85 0 - 10.0-11.0 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 2.4-2.6 3.2=100 QD1 ILE 101 + HB3 LEU 97 OK 96 100 100 97 2.8-3.4 10178/1.8=67...(9) QD1 LEU 64 - HB3 LEU 97 far 0 81 0 - 5.3-6.6 QG2 ILE 101 - HB3 LEU 97 far 0 100 0 - 5.4-6.8 QG1 VAL 63 - HB3 LEU 97 far 0 68 0 - 9.3-10.1 QG2 ILE 56 - HB3 LEU 97 far 0 92 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 3209 from cnoeabs.peaks (7.65, 1.68, 26.52 ppm; 3.73 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 97 + HG LEU 97 OK 100 100 100 100 1.9-2.3 7159/2.1=78, 7157/3.0=65...(20) H LEU 66 - HG LEU 26 far 0 81 0 - 4.6-5.3 H LYS 93 - HG LEU 97 far 0 57 0 - 4.9-5.3 H LEU 66 - HG LEU 97 far 0 95 0 - 8.8-9.3 Violated in 0 structures by 0.00 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 3.5-3.6 4.3=100 HA PRO 98 - HG LEU 97 far 0 100 0 - 6.8-7.0 HA MET 59 - HG LEU 97 far 0 99 0 - 7.3-8.4 HA GLU 28 - HG LEU 26 far 0 89 0 - 9.1-9.6 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 5 assignments used, quality = 1.00: * HB2 LEU 97 + HG LEU 97 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LEU 64 - HG LEU 97 far 0 97 0 - 6.2-8.2 HG LEU 108 - HG LEU 97 far 0 100 0 - 6.4-7.0 HB3 LEU 64 - HG LEU 26 far 0 84 0 - 6.9-8.4 HD2 LYS 24 - HG LEU 26 far 0 62 0 - 7.6-10.5 Violated in 0 structures by 0.00 A. Peak 3212 from cnoeabs.peaks (1.26, 1.68, 26.52 ppm; 4.14 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 97 + HG LEU 97 OK 100 100 100 100 2.3-2.4 3.0=100 QB ALA 104 - HG LEU 97 far 0 73 0 - 5.8-6.3 QG2 THR 99 - HG LEU 97 far 0 100 0 - 6.8-8.4 HG12 ILE 101 - HG LEU 97 far 0 68 0 - 7.0-7.7 HG12 ILE 58 - HG LEU 26 far 0 51 0 - 8.4-9.7 HG2 LYS 61 - HG LEU 97 far 0 99 0 - 9.8-13.1 HG3 LYS 61 - HG LEU 97 far 0 100 0 - 10.0-12.7 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): 2 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 35 71 55 90 2.9-4.0 3.1/10597=28, ~10911=20...(24) QD1 LEU 64 - HG LEU 97 far 0 95 0 - 4.0-4.8 QD1 LEU 64 - HG LEU 26 far 0 81 0 - 6.9-7.8 QD2 LEU 97 - HG LEU 26 far 0 90 0 - 8.6-9.6 QG2 ILE 56 - HG LEU 97 far 0 85 0 - 8.6-9.5 HB3 LEU 42 - HG LEU 26 far 0 64 0 - 9.4-10.1 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 48 78 65 94 2.9-4.0 3.1/10597=29...(26) QG1 VAL 63 - HG LEU 26 far 0 55 0 - 4.0-4.6 QD1 LEU 64 - HG LEU 97 far 0 81 0 - 4.0-4.8 QD1 ILE 101 - HG LEU 97 far 0 100 0 - 4.1-4.6 QG1 VAL 53 - HG LEU 26 far 0 58 0 - 5.3-6.1 QG2 ILE 101 - HG LEU 97 far 0 100 0 - 6.8-7.7 QD1 LEU 64 - HG LEU 26 far 0 67 0 - 6.9-7.8 QG1 VAL 63 - HG LEU 97 far 0 68 0 - 7.9-8.8 QG2 ILE 56 - HG LEU 97 far 0 92 0 - 8.6-9.5 QD1 LEU 97 - HG LEU 26 far 0 90 0 - 9.1-10.7 HB3 LEU 42 - HG LEU 26 far 0 82 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 3216 from cnoeabs.peaks (7.65, 0.85, 22.50 ppm; 3.47 A): 1 out of 6 assignments used, quality = 1.00: * H LEU 97 + QD2 LEU 97 OK 100 100 100 100 2.1-2.6 7159=100, 2.9/3217=69...(19) H LEU 66 - QD1 LEU 64 far 11 73 15 - 3.2-4.2 H LEU 97 - QD1 LEU 64 far 0 82 0 - 5.6-6.3 H LYS 93 - QD2 LEU 97 far 0 57 0 - 6.1-6.3 H LEU 66 - QD2 LEU 97 far 0 95 0 - 6.9-7.2 H LYS 93 - QD1 LEU 64 far 0 40 0 - 7.3-7.8 Violated in 0 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 = 0.98: * HA LEU 97 + QD2 LEU 97 OK 98 100 100 98 2.0-2.2 3193=52, 2.9/7159=35...(22) HA MET 59 - QD2 LEU 97 far 0 99 0 - 4.8-5.6 HA PRO 98 - QD2 LEU 97 far 0 100 0 - 5.8-6.0 HA MET 59 - QD1 LEU 64 far 0 79 0 - 6.0-6.8 HA LEU 97 - QD1 LEU 64 far 0 82 0 - 6.4-7.1 HA PRO 98 - QD1 LEU 64 far 0 81 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 3218 from cnoeabs.peaks (1.60, 0.85, 22.50 ppm; 3.24 A): 2 out of 9 assignments used, quality = 1.00: * HB2 LEU 97 + QD2 LEU 97 OK 100 100 100 100 2.4-2.5 3.1=100 HB3 LEU 64 + QD1 LEU 64 OK 76 76 100 100 3.2-3.2 3.2=100 HB3 LEU 64 - QD2 LEU 97 far 0 97 0 - 4.2-5.7 HG LEU 108 - QD1 LEU 64 far 0 82 0 - 4.3-5.6 HB2 LEU 97 - QD1 LEU 64 far 0 82 0 - 5.2-6.6 HG LEU 108 - QD2 LEU 97 far 0 100 0 - 6.0-7.0 HD2 LYS 61 - QD2 LEU 97 far 0 96 0 - 7.2-9.6 HD3 LYS 61 - QD2 LEU 97 far 0 96 0 - 7.3-10.0 HB2 LEU 79 - QD1 LEU 64 far 0 77 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 3219 from cnoeabs.peaks (1.26, 0.85, 22.50 ppm; 3.32 A increased from 2.95 A): 1 out of 16 assignments used, quality = 1.00: * HB3 LEU 97 + QD2 LEU 97 OK 100 100 100 100 3.2-3.2 3.1=100 HG12 ILE 101 - QD2 LEU 97 far 0 68 0 - 4.9-5.8 QB ALA 104 - QD2 LEU 97 far 0 73 0 - 5.3-6.0 HB3 LEU 97 - QD1 LEU 64 far 0 82 0 - 5.3-6.6 QB ALA 104 - QD1 LEU 64 far 0 53 0 - 6.0-7.1 HG2 LYS 61 - QD2 LEU 97 far 0 99 0 - 6.2-9.2 HG3 LYS 61 - QD2 LEU 97 far 0 100 0 - 6.4-8.9 QG2 THR 99 - QD2 LEU 97 far 0 100 0 - 6.5-7.8 HG12 ILE 101 - QD1 LEU 64 far 0 49 0 - 7.5-9.0 HG12 ILE 58 - QD1 LEU 64 far 0 45 0 - 8.1-8.8 HG12 ILE 58 - QD2 LEU 97 far 0 63 0 - 8.2-9.1 QG2 THR 102 - QD2 LEU 97 far 0 97 0 - 8.7-10.6 QG2 THR 99 - QD1 LEU 64 far 0 82 0 - 9.1-10.5 QG2 THR 102 - QD1 LEU 64 far 0 76 0 - 9.2-12.1 HG3 LYS 61 - QD1 LEU 64 far 0 82 0 - 9.8-12.0 HG2 LYS 61 - QD1 LEU 64 far 0 79 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 3220 from cnoeabs.peaks (1.68, 0.85, 22.50 ppm; 2.65 A): 2 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 78 85 100 91 1.9-2.5 3227/2.1=18...(31) HB2 LEU 95 - QD2 LEU 97 far 0 87 0 - 3.2-3.6 HB2 LEU 95 - QD1 LEU 64 far 0 65 0 - 3.2-3.9 HB3 LEU 95 - QD1 LEU 64 far 0 63 0 - 3.7-4.2 HG LEU 97 - QD1 LEU 64 far 0 82 0 - 4.0-4.8 HB2 MET 68 - QD1 LEU 64 far 0 57 0 - 5.4-5.9 HB2 MET 68 - QD2 LEU 97 far 0 78 0 - 6.4-6.9 HG LEU 26 - QD1 LEU 64 far 0 81 0 - 6.9-7.8 HD2 LYS 93 - QD2 LEU 97 far 0 99 0 - 7.1-9.0 HB ILE 58 - QD2 LEU 97 far 0 89 0 - 7.6-8.3 HB VAL 71 - QD1 LEU 64 far 0 65 0 - 7.6-8.3 HB ILE 58 - QD1 LEU 64 far 0 67 0 - 8.2-8.9 HG LEU 26 - QD2 LEU 97 far 0 100 0 - 8.6-9.6 HG2 ARG 89 - QD2 LEU 97 far 0 87 0 - 9.6-11.2 HD2 LYS 93 - QD1 LEU 64 far 0 80 0 - 9.7-11.4 HB VAL 71 - QD2 LEU 97 far 0 87 0 - 9.9-10.3 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 13 assignments used, quality = 1.00: * QD1 LEU 97 + QD2 LEU 97 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 97 + QD1 LEU 64 OK 20 82 65 38 2.2-3.6 3228=19, 10407/10130=9...(8) QD1 ILE 101 - QD2 LEU 97 far 0 100 0 - 3.0-3.6 QD1 LEU 64 - QD2 LEU 97 far 0 81 0 - 3.2-3.9 QG2 ILE 56 - QD1 LEU 64 far 0 70 0 - 4.3-5.1 QG1 VAL 63 - QD2 LEU 97 far 0 68 0 - 5.1-5.8 QD1 ILE 101 - QD1 LEU 64 far 0 81 0 - 5.3-6.4 QG2 ILE 101 - QD2 LEU 97 far 0 100 0 - 5.4-6.1 QG1 VAL 63 - QD1 LEU 64 far 0 49 0 - 5.9-6.2 QG2 ILE 56 - QD2 LEU 97 far 0 92 0 - 6.3-6.8 QG2 ILE 101 - QD1 LEU 64 far 0 82 0 - 6.4-7.8 QG1 VAL 53 - QD1 LEU 64 far 0 51 0 - 7.1-8.2 HB3 LEU 42 - QD1 LEU 64 far 0 74 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 3223 from cnoeabs.peaks (7.65, 0.88, 26.03 ppm; 3.95 A increased from 3.51 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 97 + QD1 LEU 97 OK 100 100 100 100 3.6-3.8 7160=99, 7159/2.1=84...(20) H LYS 93 - QD1 LEU 97 far 0 57 0 - 4.9-5.6 H LEU 66 - QD1 LEU 97 far 0 95 0 - 6.6-7.7 Violated in 0 structures by 0.00 A. Peak 3224 from cnoeabs.peaks (4.55, 0.88, 26.03 ppm; 4.02 A increased from 3.78 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 97 + QD1 LEU 97 OK 100 100 100 100 3.7-3.9 3.7=100 HA MET 59 - QD1 LEU 97 far 0 99 0 - 4.3-5.5 HA PRO 98 - QD1 LEU 97 far 0 100 0 - 6.4-6.6 Violated in 0 structures by 0.00 A. Peak 3225 from cnoeabs.peaks (1.60, 0.88, 26.03 ppm; 3.05 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 97 + QD1 LEU 97 OK 100 100 100 100 2.1-2.3 3.2=88, 1.8/3226=69...(19) HB3 LEU 64 - QD1 LEU 97 far 0 97 0 - 3.5-5.9 HG LEU 108 - QD1 LEU 97 far 0 100 0 - 3.7-4.4 HD2 LYS 61 - QD1 LEU 97 far 0 96 0 - 8.1-10.8 HD3 LYS 61 - QD1 LEU 97 far 0 96 0 - 8.4-10.9 Violated in 0 structures by 0.00 A. Peak 3226 from cnoeabs.peaks (1.26, 0.88, 26.03 ppm; 3.04 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LEU 97 + QD1 LEU 97 OK 100 100 100 100 2.4-2.6 3.2=86, 1.8/3225=68...(18) QB ALA 104 - QD1 LEU 97 far 4 73 5 - 3.2-4.3 HG12 ILE 101 - QD1 LEU 97 far 0 68 0 - 4.3-5.3 QG2 THR 99 - QD1 LEU 97 far 0 100 0 - 6.1-7.6 QG2 THR 102 - QD1 LEU 97 far 0 97 0 - 7.6-9.2 HG2 LYS 61 - QD1 LEU 97 far 0 99 0 - 7.9-10.1 HG3 LYS 61 - QD1 LEU 97 far 0 100 0 - 8.1-10.0 HG12 ILE 58 - QD1 LEU 97 far 0 63 0 - 8.3-9.7 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 HB3 LEU 95 - QD1 LEU 97 far 4 85 5 - 2.9-3.7 HB2 LEU 95 - QD1 LEU 97 far 0 87 0 - 3.8-4.6 HB2 MET 68 - QD1 LEU 97 far 0 78 0 - 6.6-7.0 HD2 LYS 93 - QD1 LEU 97 far 0 99 0 - 6.7-9.0 HB ILE 58 - QD1 LEU 97 far 0 89 0 - 7.7-8.9 HG2 ARG 89 - QD1 LEU 97 far 0 87 0 - 8.2-9.8 HG LEU 26 - QD1 LEU 97 far 0 100 0 - 9.1-10.7 HB VAL 71 - QD1 LEU 97 far 0 87 0 - 9.6-10.0 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 3 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 23 95 65 37 2.2-3.6 3222=17, 10130/10407=9...(9) QG2 ILE 56 - QD1 LEU 97 far 0 85 0 - 6.2-7.3 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): 1 out of 3 assignments used, quality = 1.00: * HA LEU 97 + HD2 PRO 98 OK 100 100 100 100 2.1-2.5 3231=96, 3233/1.8=70...(16) HA PRO 98 - HD2 PRO 98 far 0 100 0 - 4.1-4.1 HA MET 59 - HD2 PRO 98 far 0 99 0 - 6.1-6.8 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 2.1-2.5 3230=100, 1.8/3233=72...(16) 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 2.3-2.3 3233=92, 3230/1.8=71...(15) HA PRO 98 + HD3 PRO 98 OK 97 100 100 97 3.6-3.6 3.6=94, 4.8/3233=30...(4) HA MET 59 - HD3 PRO 98 far 0 99 0 - 7.0-8.2 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 2.3-2.3 3.8=90, 1.8/3230=75...(16) Violated in 0 structures by 0.00 A. Peak 3234 from cnoeabs.peaks (4.55, 3.42, 50.25 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 97 + HD2 PRO 98 OK 100 100 100 100 2.1-2.5 3231=95, 3233/1.8=70...(16) ! HA PRO 98 - HD2 PRO 98 far 0 100 0 - 4.1-4.1 HA MET 59 - HD2 PRO 98 far 0 95 0 - 6.1-6.8 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 4.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3236 from cnoeabs.peaks (1.95, 3.42, 50.25 ppm; 4.03 A increased from 3.79 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PRO 98 + HD2 PRO 98 OK 100 100 100 100 3.9-3.9 3.0=100 HB2 GLN 62 - HD2 PRO 98 far 0 71 0 - 4.6-7.1 HB2 LYS 61 - HD2 PRO 98 far 0 99 0 - 7.2-9.4 HB2 ARG 89 - HD2 PRO 98 far 0 87 0 - 9.7-12.2 Violated in 0 structures by 0.00 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 2.3-2.3 2.3=100 HG3 PRO 98 + HD2 PRO 98 OK 96 96 100 100 2.7-2.7 2.3=100 HB3 GLN 62 - HD2 PRO 98 far 0 76 0 - 6.2-8.0 HB3 LYS 61 - HD2 PRO 98 far 0 63 0 - 7.0-8.8 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 2.7-2.7 2.3=100 HG2 PRO 98 + HD2 PRO 98 OK 96 96 100 100 2.3-2.3 2.3=100 HB3 GLN 62 - HD2 PRO 98 far 0 97 0 - 6.2-8.0 HB3 LYS 61 - HD2 PRO 98 far 0 90 0 - 7.0-8.8 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 3 assignments used, quality = 1.00: HA LEU 97 + HD3 PRO 98 OK 100 100 100 100 2.3-2.3 3233=91, 3234/1.8=71...(15) * HA PRO 98 + HD3 PRO 98 OK 97 100 100 97 3.6-3.6 3.6=94, 4.8/3233=30...(4) HA MET 59 - HD3 PRO 98 far 0 95 0 - 7.0-8.2 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 1 assignment used, quality = 1.00: * HB2 PRO 98 + HD3 PRO 98 OK 100 100 100 100 3.9-3.9 3.0=100 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 3 assignments used, quality = 1.00: * HB3 PRO 98 + HD3 PRO 98 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 GLN 62 - HD3 PRO 98 far 0 71 0 - 4.8-6.8 HB2 LYS 61 - HD3 PRO 98 far 0 99 0 - 7.5-9.3 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 3.0-3.0 2.3=100 HG3 PRO 98 + HD3 PRO 98 OK 96 96 100 100 2.3-2.3 2.3=100 HB3 GLN 62 - HD3 PRO 98 far 0 76 0 - 5.9-7.6 HB3 LYS 61 - HD3 PRO 98 far 0 63 0 - 6.5-9.0 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 2.3-2.3 2.3=100 HG2 PRO 98 + HD3 PRO 98 OK 96 96 100 100 3.0-3.0 2.3=100 HB3 GLN 62 - HD3 PRO 98 far 0 97 0 - 5.9-7.6 HB3 LYS 61 - HD3 PRO 98 far 0 90 0 - 6.5-9.0 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 2.7-2.7 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 3 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 GLN 62 - HA PRO 98 far 0 71 0 - 8.2-10.4 HB2 ARG 89 - HA PRO 98 far 0 87 0 - 8.6-11.2 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 3.9-3.9 3.8=100 HG3 PRO 98 + HA PRO 98 OK 96 96 100 100 4.0-4.0 3.8=100 HB3 GLN 62 - HA PRO 98 far 0 76 0 - 9.4-11.0 HB3 LYS 61 - HA PRO 98 far 0 63 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 3254 from cnoeabs.peaks (2.06, 4.55, 62.62 ppm; 4.05 A increased from 3.82 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HA PRO 98 OK 100 100 100 100 4.0-4.0 3.8=100 HG2 PRO 98 + HA PRO 98 OK 96 96 100 100 3.9-3.9 3.8=100 HB3 GLN 62 - HA PRO 98 far 0 97 0 - 9.4-11.0 HB3 LYS 61 - HA PRO 98 far 0 90 0 - 9.5-12.3 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; 3.45 A increased from 3.07 A): 1 out of 1 assignment used, quality = 1.00: * H THR 99 + HA PRO 98 OK 100 100 100 100 2.1-3.3 7162=100, 3265/2.3=53...(8) Violated in 0 structures by 0.00 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 2.7-2.7 2.3=100 HA LEU 97 - HB2 PRO 98 far 0 100 0 - 5.5-5.6 HA MET 59 - HB2 PRO 98 far 0 95 0 - 9.0-9.8 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 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 GLN 62 - HB2 PRO 98 far 0 71 0 - 8.2-10.1 HB2 LYS 61 - HB2 PRO 98 far 0 99 0 - 9.1-11.2 HB2 ARG 89 - HB2 PRO 98 far 0 87 0 - 9.4-11.9 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 2.3-2.3 2.3=100 HG3 PRO 98 + HB2 PRO 98 OK 96 96 100 100 2.7-2.7 2.3=100 HB3 LYS 61 - HB2 PRO 98 far 0 63 0 - 8.7-10.9 HB3 GLN 62 - HB2 PRO 98 far 0 76 0 - 9.5-11.2 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 2.7-2.7 2.3=100 HG2 PRO 98 + HB2 PRO 98 OK 96 96 100 100 2.3-2.3 2.3=100 HB3 LYS 61 - HB2 PRO 98 far 0 90 0 - 8.7-10.9 HB3 GLN 62 - HB2 PRO 98 far 0 97 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 3263 from cnoeabs.peaks (3.42, 2.35, 32.00 ppm; 4.18 A increased from 3.93 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HB2 PRO 98 OK 100 100 100 100 4.0-4.0 3.0=100 Violated in 0 structures by 0.00 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 3.9-3.9 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 1 assignment used, quality = 1.00: * H THR 99 + HB2 PRO 98 OK 100 100 100 100 3.6-4.0 7163=94, 7162/2.3=79...(9) Violated in 1 structures by 0.00 A. Peak 3266 from cnoeabs.peaks (4.55, 1.95, 32.00 ppm; 3.08 A): 1 out of 5 assignments used, quality = 1.00: * HA PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HA LEU 97 - HB3 PRO 98 far 0 100 0 - 4.8-4.9 HA HIS 14 - HB3 MET 11 far 0 44 0 - 8.9-10.7 HA MET 59 - HB3 PRO 98 far 0 95 0 - 9.3-10.3 HA GLU 28 - HB2 LYS 34 far 0 81 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 3267 from cnoeabs.peaks (2.35, 1.95, 32.00 ppm; 2.51 A): 2 out of 4 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 2.2-2.4 3.0=59, 3.3/29=18...(14) HB2 GLN 47 - HB3 PRO 52 far 0 74 0 - 3.1-3.9 HB3 GLN 47 - HB3 PRO 52 far 0 74 0 - 4.0-5.6 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 10 assignments used, quality = 1.00: * HG2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 3.0-3.0 2.3=100 HG3 PRO 98 + HB3 PRO 98 OK 96 96 100 100 2.3-2.3 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 70 70 100 100 1.8-1.8 1.8=100 HA ARG 35 + HB2 LYS 34 OK 69 73 100 94 4.1-4.2 2.8/6176=66, ~6178=29...(10) HB3 LYS 61 - HB3 MET 11 far 0 49 0 - 5.8-10.1 HB2 PRO 33 - HB2 LYS 34 far 0 79 0 - 7.0-7.2 HB3 LYS 61 - HB3 PRO 98 far 0 63 0 - 7.6-10.6 HB3 GLN 62 - HB3 PRO 98 far 0 76 0 - 8.6-10.4 HD2 ARG 49 - HB3 PRO 52 far 0 50 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 3270 from cnoeabs.peaks (2.06, 1.95, 32.00 ppm; 3.41 A): 4 out of 10 assignments used, quality = 1.00: * HG3 PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 98 + HB3 PRO 98 OK 96 96 100 100 3.0-3.0 2.3=100 HB2 PRO 52 + HB3 PRO 52 OK 80 80 100 100 1.8-1.8 1.8=100 HB3 LYS 34 + HB2 LYS 34 OK 48 48 100 100 1.8-1.8 1.8=100 HA ARG 35 - HB2 LYS 34 far 0 81 0 - 4.1-4.2 HB3 LYS 61 - HB3 MET 11 far 0 74 0 - 5.8-10.1 HB2 PRO 33 - HB2 LYS 34 far 0 64 0 - 7.0-7.2 HB3 LYS 61 - HB3 PRO 98 far 0 90 0 - 7.6-10.6 HB3 GLN 62 - HB3 PRO 98 far 0 97 0 - 8.6-10.4 HD2 ARG 49 - HB3 PRO 52 far 0 71 0 - 9.7-11.8 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 2 assignments used, quality = 1.00: * HD2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 3.9-3.9 3.0=100 HA LEU 42 - HB3 PRO 52 far 0 56 0 - 9.9-11.5 Violated in 0 structures by 0.00 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 3.0-3.0 3.0=100 HA MET 46 - HB3 PRO 52 far 0 80 0 - 7.2-8.8 HA LYS 36 - HB2 LYS 34 far 0 44 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 3273 from cnoeabs.peaks (8.31, 1.95, 32.00 ppm; 4.56 A increased from 4.06 A): 1 out of 2 assignments used, quality = 1.00: * H THR 99 + HB3 PRO 98 OK 100 100 100 100 4.1-4.5 4.2=100 H VAL 71 - HB2 LYS 34 far 0 67 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 3274 from cnoeabs.peaks (4.55, 2.04, 27.30 ppm; 3.95 A increased from 3.72 A): 2 out of 6 assignments used, quality = 1.00: * HA PRO 98 + HG2 PRO 98 OK 100 100 100 100 3.9-3.9 3.8=100 HA PRO 98 + HG3 PRO 98 OK 87 87 100 100 4.0-4.0 3.8=100 HA LEU 97 - HG2 PRO 98 far 15 100 15 - 4.2-4.6 HA LEU 97 - HG3 PRO 98 far 0 86 0 - 4.3-4.5 HA MET 59 - HG2 PRO 98 far 0 95 0 - 6.7-7.6 HA MET 59 - HG3 PRO 98 far 0 78 0 - 7.1-8.4 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 3 assignments used, quality = 1.00: * HB2 PRO 98 + HG2 PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.7-2.7 2.3=100 HG3 MET 11 - HG3 PRO 98 far 0 48 0 - 9.9-15.7 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 7 assignments used, quality = 1.00: * HB3 PRO 98 + HG2 PRO 98 OK 100 100 100 100 3.0-3.0 2.3=100 HB3 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-2.3 2.3=100 HB2 GLN 62 - HG3 PRO 98 far 0 55 0 - 5.8-7.6 HB2 GLN 62 - HG2 PRO 98 far 0 71 0 - 6.4-8.5 HB2 LYS 61 - HG3 PRO 98 far 0 85 0 - 6.7-8.7 HB2 LYS 61 - HG2 PRO 98 far 0 99 0 - 7.3-9.9 HB2 ARG 89 - HG2 PRO 98 far 0 87 0 - 9.5-12.3 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 2.3-2.3 2.3=100 HD2 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.7-2.7 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 3.0-3.0 2.3=100 HD3 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 3282 from cnoeabs.peaks (4.55, 2.06, 27.30 ppm; 3.99 A increased from 3.76 A): 3 out of 6 assignments used, quality = 1.00: * HA PRO 98 + HG3 PRO 98 OK 100 100 100 100 4.0-4.0 3.8=100 HA PRO 98 + HG2 PRO 98 OK 87 87 100 100 3.9-3.9 3.8=100 HA LEU 97 + HG2 PRO 98 OK 60 86 70 100 4.2-4.6 3234/2.3=78, 3233/2.3=76...(17) HA LEU 97 - HG3 PRO 98 far 0 100 0 - 4.3-4.5 HA MET 59 - HG2 PRO 98 far 0 78 0 - 6.7-7.6 HA MET 59 - HG3 PRO 98 far 0 95 0 - 7.1-8.4 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 3 assignments used, quality = 1.00: * HB2 PRO 98 + HG3 PRO 98 OK 100 100 100 100 2.7-2.7 2.3=100 HB2 PRO 98 + HG2 PRO 98 OK 87 87 100 100 2.3-2.3 2.3=100 HG3 MET 11 - HG3 PRO 98 far 0 63 0 - 9.9-15.7 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 7 assignments used, quality = 1.00: * HB3 PRO 98 + HG3 PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 PRO 98 + HG2 PRO 98 OK 87 87 100 100 3.0-3.0 2.3=100 HB2 GLN 62 - HG3 PRO 98 far 0 71 0 - 5.8-7.6 HB2 GLN 62 - HG2 PRO 98 far 0 55 0 - 6.4-8.5 HB2 LYS 61 - HG3 PRO 98 far 0 99 0 - 6.7-8.7 HB2 LYS 61 - HG2 PRO 98 far 0 85 0 - 7.3-9.9 HB2 ARG 89 - HG2 PRO 98 far 0 70 0 - 9.5-12.3 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 2.7-2.7 2.3=100 HD2 PRO 98 + HG2 PRO 98 OK 87 87 100 100 2.3-2.3 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 2.3-2.3 2.3=100 HD3 PRO 98 + HG2 PRO 98 OK 87 87 100 100 3.0-3.0 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 2.3-2.8 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 5 assignments used, quality = 1.00: * HB THR 99 + HA THR 99 OK 100 100 100 100 2.4-2.5 3296=100, 3295/3.0=28...(9) HB THR 92 - HA THR 99 far 8 78 10 - 3.0-4.4 HA ARG 89 - HA THR 99 far 0 63 0 - 3.9-4.6 HA2 GLY 50 - HA PRO 52 far 0 96 0 - 6.6-7.4 HA ARG 49 - HA PRO 52 far 0 94 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 3293 from cnoeabs.peaks (1.26, 4.10, 62.91 ppm; 3.35 A increased from 2.98 A): 2 out of 5 assignments used, quality = 1.00: * QG2 THR 99 + HA THR 99 OK 100 100 100 100 3.2-3.2 3.2=100 QB ALA 104 + HA THR 99 OK 29 78 85 43 3.0-3.8 9197/10120=29...(3) HB3 LEU 97 - HA THR 99 far 5 100 5 - 3.6-5.2 HG12 ILE 101 - HA THR 99 far 0 63 0 - 6.1-6.4 QG2 THR 102 - HA THR 99 far 0 98 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 3294 from cnoeabs.peaks (7.73, 4.10, 62.91 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * H SER 100 + HA THR 99 OK 100 100 100 100 2.9-3.4 3.6=100 H GLU 90 - HA THR 99 far 0 63 0 - 7.2-8.0 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 2.5-3.0 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 2.4-2.5 3292=100, 3.0/3295=27...(9) HA GLU 90 - HB THR 99 far 0 68 0 - 6.2-7.4 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 5 assignments used, quality = 1.00: * QG2 THR 99 + HB THR 99 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 97 - HB THR 99 far 0 100 0 - 4.1-6.5 QB ALA 104 - HB THR 99 far 0 78 0 - 4.8-5.8 HG12 ILE 101 - HB THR 99 far 0 63 0 - 8.2-8.6 HB3 LEU 87 - HB THR 99 far 0 68 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 3300 from cnoeabs.peaks (8.31, 1.26, 21.65 ppm; 3.48 A increased from 3.28 A): 1 out of 1 assignment used, quality = 1.00: * H THR 99 + QG2 THR 99 OK 100 100 100 100 2.1-3.4 7171=95, 3295/2.1=58...(9) Violated in 0 structures by 0.00 A. Peak 3301 from cnoeabs.peaks (4.10, 1.26, 21.65 ppm; 3.29 A increased from 2.77 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 99 + QG2 THR 99 OK 100 100 100 100 3.2-3.2 3.2=100 HA GLU 90 - QG2 THR 99 far 0 68 0 - 6.4-7.7 Violated in 0 structures by 0.00 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 - 4.6-5.7 HB THR 92 - QG2 THR 99 far 0 78 0 - 4.7-6.0 HA LEU 95 - QG2 THR 99 far 0 99 0 - 9.7-11.3 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 1 assignment used, quality = 1.00: * H SER 100 + HA SER 100 OK 100 100 100 100 2.8-2.9 2.9=100 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; 3.12 A increased from 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 3.0=100 HA ALA 104 - HA SER 100 far 0 98 0 - 7.4-8.7 Violated in 0 structures by 0.00 A. Peak 3308 from cnoeabs.peaks (4.01, 4.30, 57.98 ppm; 2.81 A): 1 out of 2 assignments used, quality = 0.94: * HB3 SER 100 + HA SER 100 OK 94 100 100 94 2.2-2.8 3.0=82, 3315/2.9=30...(5) HB2 SER 103 - HA SER 100 far 0 100 0 - 9.8-11.1 Violated in 0 structures by 0.00 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 3.3-3.4 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 1 assignment used, quality = 1.00: * H SER 100 + HB2 SER 100 OK 100 100 100 100 2.4-3.8 4.1=100 Violated in 0 structures by 0.00 A. Peak 3311 from cnoeabs.peaks (4.30, 3.83, 62.85 ppm; 3.20 A increased from 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 3.0=100 HA ARG 89 - HB2 SER 100 far 0 98 0 - 8.9-10.4 Violated in 0 structures by 0.00 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 3.2-4.5 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 3 assignments used, quality = 1.00: * H SER 100 + HB3 SER 100 OK 100 100 100 100 2.6-3.4 7180=86, 2.9/3308=80...(5) H GLN 62 - HA VAL 63 far 0 78 0 - 4.8-5.1 H LEU 132 - HB3 SER 138 far 0 80 0 - 9.8-10.4 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 8 assignments used, quality = 1.00: * HA SER 100 + HB3 SER 100 OK 100 100 100 100 2.2-2.8 3.0=100 HA ILE 56 - HA VAL 63 far 0 76 0 - 6.1-6.5 HA ARG 140 - HB2 SER 138 far 0 48 0 - 7.7-8.1 HA ARG 140 - HB3 SER 138 far 0 48 0 - 7.9-8.5 HA ARG 89 - HB3 SER 100 far 0 98 0 - 8.2-10.3 HA ARG 140 - HB2 SER 103 far 0 45 0 - 8.4-11.6 HA PRO 12 - HA VAL 63 far 0 54 0 - 9.7-14.2 HA SER 100 - HB2 SER 103 far 0 76 0 - 9.8-11.1 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 - 4.9-5.6 HA GLN 133 - HB3 SER 138 far 0 80 0 - 7.7-8.2 HA LEU 66 - HA VAL 63 far 0 76 0 - 8.9-9.3 HA ALA 104 - HB3 SER 100 far 0 98 0 - 9.1-10.4 HA GLN 133 - HB2 SER 138 far 0 80 0 - 9.2-9.7 HA THR 110 - HB2 SER 103 far 0 60 0 - 9.3-10.5 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 2.7-2.8 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): 1 out of 7 assignments used, quality = 1.00: * HB ILE 101 + HA ILE 101 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LYS 48 - HA PHE 45 poor 19 65 35 84 3.6-5.3 3.8/6431=33...(8) HB2 MET 59 - HA ILE 101 far 0 87 0 - 6.0-9.1 HB2 PRO 118 - HA PHE 45 far 0 80 0 - 7.4-8.4 HB3 LYS 48 - HA PHE 43 far 0 45 0 - 8.5-9.4 HB2 PRO 118 - HA PHE 43 far 0 56 0 - 9.0-10.7 HB2 GLN 62 - HA ILE 101 far 0 71 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 3323 from cnoeabs.peaks (0.88, 4.21, 60.96 ppm; 3.07 A): 1 out of 9 assignments used, quality = 1.00: * QG2 ILE 101 + HA ILE 101 OK 100 100 100 100 2.3-2.6 3337=100, 3340/3324=47...(36) QD1 ILE 101 - HA ILE 101 far 0 100 0 - 3.5-3.8 QG1 VAL 53 - HA PHE 43 far 0 51 0 - 4.1-4.9 HB3 LEU 42 - HA PHE 43 far 0 66 0 - 4.3-4.7 QD1 LEU 97 - HA ILE 101 far 0 100 0 - 6.4-7.2 HB3 LEU 42 - HA PHE 45 far 0 91 0 - 7.6-8.0 QG2 ILE 56 - HA PHE 43 far 0 62 0 - 8.4-9.5 QG1 VAL 53 - HA PHE 45 far 0 73 0 - 9.5-10.2 QD1 LEU 64 - HA ILE 101 far 0 76 0 - 9.8-11.1 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 2.6-3.4 3345=100, 3340/3337=70...(26) QG2 THR 99 - HA ILE 101 far 0 63 0 - 6.4-7.1 QG2 THR 107 - HA ILE 101 far 0 97 0 - 7.2-7.8 HG3 LYS 61 - HA ILE 101 far 0 63 0 - 7.3-11.4 HB3 LEU 97 - HA ILE 101 far 0 68 0 - 7.4-8.0 HD3 LYS 123 - HA PHE 45 far 0 93 0 - 7.7-9.4 Violated in 2 structures by 0.00 A. Peak 3325 from cnoeabs.peaks (1.49, 4.21, 60.96 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 101 + HA ILE 101 OK 100 100 100 100 2.3-2.6 3353=100, 1.8/3324=79...(27) HB2 GLU 122 - HA PHE 45 far 0 82 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 3326 from cnoeabs.peaks (0.89, 4.21, 60.96 ppm; 3.07 A): 1 out of 9 assignments used, quality = 1.00: QG2 ILE 101 + HA ILE 101 OK 100 100 100 100 2.3-2.6 3337=100, 3340/3324=47...(36) ! QD1 ILE 101 - HA ILE 101 far 0 100 0 - 3.5-3.8 QG1 VAL 53 - HA PHE 43 far 0 56 0 - 4.1-4.9 HB3 LEU 42 - HA PHE 43 far 0 62 0 - 4.3-4.7 QD1 LEU 97 - HA ILE 101 far 0 100 0 - 6.4-7.2 HB3 LEU 42 - HA PHE 45 far 0 86 0 - 7.6-8.0 QG2 ILE 56 - HA PHE 43 far 0 56 0 - 8.4-9.5 QG1 VAL 53 - HA PHE 45 far 0 80 0 - 9.5-10.2 QD1 LEU 64 - HA ILE 101 far 0 68 0 - 9.8-11.1 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 2.2-2.2 3.6=100 H ALA 105 - HA ILE 101 far 0 97 0 - 7.4-7.6 H LEU 39 - HA PHE 43 far 0 43 0 - 8.4-8.6 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 2.3-2.6 7188=100, 3336/2.1=60...(25) 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 3.0-3.0 3.0=100 HA THR 102 - HB ILE 101 far 0 100 0 - 5.3-5.6 HB THR 102 - HB ILE 101 far 0 83 0 - 5.6-6.5 HA LYS 93 - HB ILE 101 far 0 100 0 - 8.9-10.2 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 2.1-2.3 3362=80, 3361/3.0=24...(38) QD1 LEU 97 - HB ILE 101 far 0 100 0 - 4.4-5.4 QD1 LEU 64 - HB ILE 101 far 0 76 0 - 7.7-9.2 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 2.8-3.0 3.0=100 HB3 LEU 97 - HB ILE 101 far 0 68 0 - 5.2-6.3 QG2 THR 107 - HB ILE 101 far 0 97 0 - 5.5-6.5 QG2 THR 99 - HB ILE 101 far 0 63 0 - 5.7-6.8 HG3 LYS 61 - HB ILE 101 far 0 63 0 - 9.0-12.4 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 2.6-2.9 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 2.1-2.3 3362=100, 3361/3.0=33...(38) QG2 ILE 101 + HB ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 97 - HB ILE 101 far 0 100 0 - 4.4-5.4 QD1 LEU 64 - HB ILE 101 far 0 68 0 - 7.7-9.2 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 4.0-4.3 4.3=100 H ALA 105 + HB ILE 101 OK 97 97 100 100 5.0-5.3 3.7/9199=100...(5) 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 3.7-3.8 4.0=85, 7188/2.1=85...(20) Violated in 0 structures by 0.00 A. Peak 3337 from cnoeabs.peaks (4.21, 0.88, 17.37 ppm; 2.87 A): 1 out of 6 assignments used, quality = 1.00: * HA ILE 101 + QG2 ILE 101 OK 100 100 100 100 2.3-2.6 3323=82, 3324/3340=41...(38) HB THR 102 - QG2 ILE 101 far 4 83 5 - 3.1-4.3 HA THR 102 - QG2 ILE 101 far 0 100 0 - 3.8-4.3 HA PHE 67 - QG2 ILE 56 far 0 36 0 - 8.1-9.2 HA PHE 43 - QG2 ILE 56 far 0 40 0 - 8.4-9.5 HA LYS 93 - QG2 ILE 101 far 0 100 0 - 9.1-10.2 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 12 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 0 87 0 - 2.9-5.9 HB3 GLN 111 - QG2 ILE 56 far 0 48 0 - 5.1-6.0 HB2 MET 59 - QG2 ILE 56 far 0 37 0 - 5.6-8.3 HB2 GLN 62 - QG2 ILE 101 far 0 71 0 - 7.3-9.2 HB3 LEU 69 - QG2 ILE 56 far 0 48 0 - 7.5-8.5 HB2 GLN 62 - QG2 ILE 56 far 0 28 0 - 7.9-8.7 HB3 GLN 111 - QG2 ILE 101 far 0 100 0 - 8.4-9.5 HB3 ARG 89 - QG2 ILE 101 far 0 100 0 - 8.6-9.8 QE MET 68 - QG2 ILE 56 far 0 47 0 - 9.5-10.1 HB2 LYS 24 - QG2 ILE 56 far 0 49 0 - 9.6-10.4 HB3 LYS 93 - QG2 ILE 101 far 0 97 0 - 9.8-10.9 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): 1 out of 7 assignments used, quality = 1.00: * HG12 ILE 101 + QG2 ILE 101 OK 100 100 100 100 2.0-2.3 3.2=78, 3324/3337=46...(35) QG2 THR 107 - QG2 ILE 101 far 0 97 0 - 3.8-4.3 HB3 LEU 97 - QG2 ILE 101 far 0 68 0 - 5.4-6.8 QG2 THR 107 - QG2 ILE 56 far 0 44 0 - 6.3-6.9 QG2 THR 99 - QG2 ILE 101 far 0 63 0 - 6.4-7.2 HG3 LYS 61 - QG2 ILE 101 far 0 63 0 - 6.6-9.9 HB3 LEU 97 - QG2 ILE 56 far 0 27 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 3341 from cnoeabs.peaks (1.49, 0.88, 17.37 ppm; 3.20 A increased from 3.01 A): 2 out of 5 assignments used, quality = 1.00: * HG13 ILE 101 + QG2 ILE 101 OK 100 100 100 100 2.8-3.2 3.2=100 HG3 PRO 57 + QG2 ILE 56 OK 22 24 100 90 3.0-3.2 1.8/11020=44...(17) HG3 PRO 57 - QG2 ILE 101 far 0 63 0 - 8.2-9.2 HB3 LEU 29 - QG2 ILE 56 far 0 48 0 - 8.2-8.7 HD3 LYS 114 - QG2 ILE 56 far 0 48 0 - 8.3-10.6 Violated in 0 structures by 0.00 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): 1 out of 4 assignments used, quality = 1.00: * H THR 102 + QG2 ILE 101 OK 100 100 100 100 2.1-2.5 4.1=88, 3.6/3337=72...(11) H ALA 105 - QG2 ILE 101 far 0 97 0 - 4.4-5.2 H GLN 25 - QG2 ILE 56 far 0 22 0 - 6.8-7.3 H LEU 39 - QG2 ILE 56 far 0 26 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 3344 from cnoeabs.peaks (7.43, 1.23, 26.96 ppm; 3.94 A increased from 3.71 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 101 + HG12 ILE 101 OK 100 100 100 100 3.7-4.1 7191/1.8=88, 7188/3.0=74...(22) Violated in 3 structures by 0.01 A. Peak 3345 from cnoeabs.peaks (4.21, 1.23, 26.96 ppm; 3.41 A): 1 out of 6 assignments used, quality = 1.00: * HA ILE 101 + HG12 ILE 101 OK 100 100 100 100 2.6-3.4 3324=100, 3337/3340=72...(27) HB THR 102 - HG12 ILE 101 far 0 83 0 - 5.8-6.8 HA THR 102 - HG12 ILE 101 far 0 100 0 - 6.4-7.2 HA PHE 45 - HD3 LYS 123 far 0 72 0 - 7.7-9.4 HA CYS 121 - HD3 LYS 123 far 0 41 0 - 9.3-9.7 HA LYS 93 - HG12 ILE 101 far 0 100 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 3346 from cnoeabs.peaks (1.90, 1.23, 26.96 ppm; 3.22 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 101 + HG12 ILE 101 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 MET 59 - HG12 ILE 101 far 4 87 5 - 3.0-6.4 HB2 GLN 62 - HG12 ILE 101 far 0 71 0 - 6.6-8.8 HB2 PRO 118 - HD3 LYS 123 far 0 54 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 3347 from cnoeabs.peaks (0.88, 1.23, 26.96 ppm; 2.85 A): 2 out of 6 assignments used, quality = 1.00: * QG2 ILE 101 + HG12 ILE 101 OK 100 100 100 100 2.0-2.3 3340=100, 3337/3324=43...(33) QD1 ILE 101 + HG12 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 97 - HG12 ILE 101 far 0 100 0 - 4.3-5.3 QD1 LEU 64 - HG12 ILE 101 far 0 76 0 - 7.5-9.0 HB3 LEU 42 - HD3 LYS 123 far 0 63 0 - 8.6-10.5 QG1 VAL 63 - HG12 ILE 101 far 0 73 0 - 9.8-10.5 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 4 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 far 0 42 0 - 3.9-4.1 HB2 GLU 122 - HD3 LYS 123 far 0 55 0 - 4.2-6.6 HG3 PRO 57 - HG12 ILE 101 far 0 63 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 3350 from cnoeabs.peaks (0.89, 1.23, 26.96 ppm; 2.85 A): 2 out of 6 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 2.0-2.3 3340=100, 3337/3324=43...(33) QD1 LEU 97 - HG12 ILE 101 far 0 100 0 - 4.3-5.3 QD1 LEU 64 - HG12 ILE 101 far 0 68 0 - 7.5-9.0 HB3 LEU 42 - HD3 LYS 123 far 0 59 0 - 8.6-10.5 QG1 VAL 63 - HG12 ILE 101 far 0 81 0 - 9.8-10.5 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 2.2-2.8 7191=100, 7188/3.0=64...(22) Violated in 0 structures by 0.00 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 2.3-2.6 3325=100, 3324/1.8=81...(27) HA THR 102 - HG13 ILE 101 far 0 100 0 - 6.5-6.7 HB THR 102 - HG13 ILE 101 far 0 83 0 - 6.6-7.1 HA LYS 93 - HG13 ILE 101 far 0 100 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 3354 from cnoeabs.peaks (1.90, 1.49, 26.96 ppm; 3.06 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 101 + HG13 ILE 101 OK 100 100 100 100 2.6-2.9 3.0=100 HB2 MET 59 - HG13 ILE 101 far 0 87 0 - 4.6-7.5 HB2 GLN 62 - HG13 ILE 101 far 0 71 0 - 7.0-9.2 HB3 ARG 89 - HG13 ILE 101 far 0 100 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 3355 from cnoeabs.peaks (0.88, 1.49, 26.96 ppm; 2.85 A): 2 out of 4 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 30 100 30 100 2.8-3.2 3.2=71, 3340/1.8=67...(30) QD1 LEU 97 - HG13 ILE 101 far 0 100 0 - 4.8-5.7 QD1 LEU 64 - HG13 ILE 101 far 0 76 0 - 8.3-9.6 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 - 5.2-6.1 QG2 THR 99 - HG13 ILE 101 far 0 63 0 - 5.8-6.5 HG3 LYS 61 - HG13 ILE 101 far 0 63 0 - 6.7-10.1 QG2 THR 107 - HG13 ILE 101 far 0 97 0 - 6.7-7.6 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): 2 out of 4 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 30 100 30 100 2.8-3.2 3.2=71, 3340/1.8=67...(30) QD1 LEU 97 - HG13 ILE 101 far 0 100 0 - 4.8-5.7 QD1 LEU 64 - HG13 ILE 101 far 0 68 0 - 8.3-9.6 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 1.9-3.3 7191/2.1=81...(29) Violated in 0 structures by 0.00 A. Peak 3361 from cnoeabs.peaks (4.21, 0.89, 13.44 ppm; 3.97 A increased from 3.34 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 101 + QD1 ILE 101 OK 100 100 100 100 3.5-3.8 4.1=89, 3324/2.1=85...(34) HA LYS 93 - QD1 ILE 101 far 0 100 0 - 6.3-6.7 HB THR 102 - QD1 ILE 101 far 0 83 0 - 6.3-7.1 HA THR 102 - QD1 ILE 101 far 0 100 0 - 6.5-6.7 Violated in 0 structures by 0.00 A. Peak 3362 from cnoeabs.peaks (1.90, 0.89, 13.44 ppm; 2.78 A): 1 out of 7 assignments used, quality = 1.00: * HB ILE 101 + QD1 ILE 101 OK 100 100 100 100 2.1-2.3 3.2=64, 3.0/3361=29...(40) HB2 MET 59 - QD1 ILE 101 far 9 87 10 - 2.6-4.8 HB2 GLN 62 - QD1 ILE 101 far 0 71 0 - 4.8-7.3 HB3 ARG 89 - QD1 ILE 101 far 0 100 0 - 7.3-8.3 HB3 LYS 93 - QD1 ILE 101 far 0 97 0 - 7.5-7.7 HB3 GLN 111 - QD1 ILE 101 far 0 100 0 - 8.6-9.7 QE MET 68 - QD1 ILE 101 far 0 99 0 - 9.5-9.8 Violated in 0 structures by 0.00 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 poor 17 68 25 - 2.8-3.4 QG2 THR 99 - QD1 ILE 101 far 0 63 0 - 4.7-5.5 QG2 THR 107 - QD1 ILE 101 far 0 97 0 - 4.8-5.2 HG3 LYS 61 - QD1 ILE 101 far 0 63 0 - 6.2-8.3 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 - 8.0-9.0 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 - 6.5-7.3 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 3 assignments used, quality = 0.67: * QG2 THR 102 + HA THR 102 OK 67 100 90 74 2.2-3.2 3.2=62, 9191/9189=15...(5) QB ALA 104 - HA THR 102 far 0 95 0 - 4.6-5.4 QG2 THR 99 - HA THR 102 far 0 98 0 - 8.0-8.9 Violated in 2 structures by 0.05 A. Peak 3372 from cnoeabs.peaks (8.40, 4.21, 63.05 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * H SER 103 + HA THR 102 OK 100 100 100 100 2.1-3.6 3.6=100 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 2.5-2.8 3.9=100 H ALA 105 - HB THR 102 far 0 97 0 - 7.6-8.8 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 - 5.6-6.1 HG3 LYS 61 - HB THR 102 far 0 98 0 - 9.1-13.7 QG2 THR 99 - HB THR 102 far 0 98 0 - 9.4-10.6 HG2 LYS 61 - HB THR 102 far 0 100 0 - 9.7-12.7 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 1.9-4.5 4.6=100 H LYS 61 - HB THR 102 far 0 68 0 - 8.6-10.3 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 2 assignments used, quality = 1.00: * H THR 102 + QG2 THR 102 OK 100 100 100 100 2.2-3.8 4.0=100 H ALA 105 - QG2 THR 102 far 0 97 0 - 6.6-7.4 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 2.2-3.2 3371=100, 9189/9191=18...(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 - 4.0-5.5 HB THR 92 - QG2 THR 102 far 0 60 0 - 9.8-11.4 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 62 87 90 79 2.2-3.2 3371=70, 9189/9191=11...(5) HA ILE 101 - QG2 THR 102 far 0 83 0 - 4.0-5.5 HB THR 92 - QG2 THR 102 far 0 97 0 - 9.8-11.4 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 2.4-3.9 4.2=100 H LYS 61 - QG2 THR 102 far 0 68 0 - 7.4-10.6 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 2.3-2.6 3.0=100 HB THR 107 - HA SER 103 far 0 100 0 - 5.4-6.1 HA GLU 37 - HA ASP 41 far 0 67 0 - 5.6-6.4 HB3 SER 100 - HA SER 103 far 0 100 0 - 9.6-11.0 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 4 assignments used, quality = 1.00: * HB3 SER 103 + HA SER 103 OK 100 100 100 100 2.3-3.0 3.0=100 HA PHE 106 - HA SER 103 far 0 100 0 - 5.7-6.0 HA3 GLY 143 - HA SER 103 far 0 97 0 - 7.6-15.2 HA2 GLY 143 - HA SER 103 far 0 60 0 - 7.9-15.0 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 2.5-2.9 3.6=100 H GLN 47 - HA ASP 41 far 0 68 0 - 7.3-7.9 H ARG 145 - HA SER 103 far 0 98 0 - 8.0-21.6 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 3 assignments used, quality = 1.00: * H SER 103 + HB2 SER 103 OK 100 100 100 100 3.6-4.0 4.1=100 H LYS 61 + HA VAL 63 OK 30 38 100 80 6.6-7.0 8322/8281=55, ~8341=29...(5) H SER 103 - HB3 SER 100 far 0 76 0 - 7.7-10.1 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 2.3-2.6 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 - 6.3-6.5 HA ASP 13 - HA VAL 63 far 0 41 0 - 8.4-10.5 HA SER 103 - HB3 SER 100 far 0 76 0 - 9.6-11.0 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 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 0 100 0 - 4.9-5.3 HA3 GLY 143 - HB2 SER 103 far 0 97 0 - 7.0-15.9 HA2 GLY 143 - HB2 SER 103 far 0 60 0 - 7.6-15.5 HA ALA 60 - HB3 SER 100 far 0 74 0 - 8.1-9.7 HA ALA 60 - HA VAL 63 far 0 64 0 - 8.5-8.8 HA3 GLY 143 - HB2 SER 138 far 0 46 0 - 8.7-11.5 HA LEU 29 - HA VAL 63 far 0 46 0 - 9.7-10.4 HA3 GLY 143 - HB3 SER 138 far 0 46 0 - 9.7-12.7 HA2 GLY 143 - HB2 SER 138 far 0 24 0 - 9.8-12.2 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 4.3-4.6 4.6=100 H ARG 140 + HB2 SER 138 OK 49 49 100 100 5.1-6.0 3.6/10355=81...(13) H ARG 140 + HB3 SER 138 OK 49 49 100 100 5.1-6.0 7815/7781=67...(13) H ARG 145 - HB2 SER 103 far 0 98 0 - 7.7-22.1 H ALA 104 - HB3 SER 100 far 0 76 0 - 8.0-9.1 H ARG 140 - HB2 SER 103 far 0 100 0 - 10.0-12.6 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 2.7-3.8 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 2.3-3.0 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 - 4.3-6.5 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 2 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 - 6.0-6.1 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 4 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 95 0 - 4.9-6.9 HB3 LEU 97 - HA ALA 104 far 0 73 0 - 6.3-7.3 QG2 THR 99 - HA ALA 104 far 0 78 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 3401 from cnoeabs.peaks (8.25, 3.84, 54.97 ppm; 4.85 A): 1 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 far 0 97 0 - 5.3-6.1 H ASP 32 - HA MET 68 far 0 84 0 - 8.5-9.8 H LEU 39 - HA MET 68 far 0 72 0 - 9.8-10.2 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 3.3-3.5 7247=100, 3454/3403=76...(15) 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 2.5-2.7 3453=99, 9203/2.1=50...(13) HA LEU 69 - HA MET 68 far 0 67 0 - 4.8-4.9 HB2 SER 103 - HA ALA 104 far 0 100 0 - 4.9-5.6 HB3 SER 100 - HA ALA 104 far 0 100 0 - 9.1-10.4 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 1 assignment used, quality = 1.00: * H ALA 104 + QB ALA 104 OK 100 100 100 100 2.0-2.1 2.9=100 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 - 5.9-6.4 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 2.0-2.3 7227=100, 7229/9222=45...(15) H THR 102 - QB ALA 104 far 0 97 0 - 4.4-4.8 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 2.7-2.8 2.9=100 H THR 102 - HA ALA 105 far 0 97 0 - 9.7-10.0 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 4.5-4.8 1.8/3414=89...(14) QG2 ILE 91 - HA ALA 105 far 0 100 0 - 6.2-6.6 HB2 LEU 64 - HA ALA 105 far 0 97 0 - 9.7-10.5 Violated in 0 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 3.0-3.3 3.2/9219=72, 10398=71...(14) QD1 LEU 69 - HA ALA 105 far 0 83 0 - 6.3-6.6 HB2 LEU 72 - HA ALA 105 far 0 83 0 - 10.0-10.3 Violated in 0 structures by 0.00 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 - 8.2-8.6 H GLY 143 - QB ALA 105 far 0 93 0 - 8.8-13.0 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 5 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 - 4.7-5.0 HD2 ARG 109 - QB ALA 105 far 0 100 0 - 7.9-8.4 HA LEU 79 - QB ALA 105 far 0 92 0 - 8.8-9.1 HA VAL 80 - QB ALA 105 far 0 68 0 - 9.2-10.1 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 2.5-2.8 7237=100, 7235/7229=54...(16) 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 2.5-2.6 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 3 assignments used, quality = 1.00: * HB3 PHE 106 + HA PHE 106 OK 100 100 100 100 3.0-3.0 3.0=100 HA ALA 105 - HA PHE 106 far 0 93 0 - 4.7-4.8 HD2 ARG 109 - HA PHE 106 far 0 97 0 - 6.3-6.8 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 2.2-3.1 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 1 assignment used, quality = 1.00: * H THR 107 + HA PHE 106 OK 100 100 100 100 3.5-3.5 3.6=100 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 3.7-4.0 7281=100, 7293/3539=60...(14) 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 3.2-4.7 1.8/3539=97...(11) HG2 LYS 86 - HA PHE 106 far 0 97 0 - 8.5-10.8 HB VAL 82 - HA PHE 106 far 0 98 0 - 9.0-9.7 HD2 LYS 114 - HA PHE 106 far 0 65 0 - 10.0-12.0 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 3.3-3.8 3539=100, 1.8/3428=84...(12) HD2 LYS 86 - HA PHE 106 far 0 81 0 - 7.8-9.8 HG3 ARG 140 - HA PHE 106 far 0 87 0 - 8.2-11.4 HG3 ARG 89 - HA PHE 106 far 0 100 0 - 9.4-13.6 HB3 ARG 144 - HA PHE 106 far 0 99 0 - 9.5-18.3 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 2.3-2.6 7239=100, 7240/1.8=84...(12) H GLU 28 + HB3 TYR 27 OK 62 67 100 94 3.3-3.7 6104/1.8=52, 4.7=46...(7) H GLU 28 - HB3 PHE 67 far 0 77 0 - 7.5-8.5 Violated in 0 structures by 0.00 A. Peak 3431 from cnoeabs.peaks (3.96, 2.95, 38.76 ppm; 3.56 A): 1 out of 8 assignments used, quality = 1.00: * HA PHE 106 + HB2 PHE 106 OK 100 100 100 100 2.5-2.6 3.0=100 HB3 SER 103 - HB2 PHE 106 far 10 100 10 - 3.8-4.7 HA3 GLY 143 - HB2 PHE 106 far 0 93 0 - 5.3-13.6 HA LEU 29 - HB3 PHE 67 far 0 62 0 - 5.6-6.7 HA2 GLY 143 - HB2 PHE 106 far 0 71 0 - 6.4-13.2 HA LEU 29 - HB3 TYR 27 far 0 53 0 - 7.5-7.8 HA LYS 86 - HB2 PHE 106 far 0 68 0 - 8.5-9.4 HA3 GLY 94 - HB3 PHE 67 far 0 77 0 - 8.8-9.5 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 6 assignments used, quality = 1.00: * HB3 PHE 106 + HB2 PHE 106 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 105 - HB2 PHE 106 far 0 93 0 - 5.6-5.8 HB2 TYR 70 - HB3 PHE 67 far 0 47 0 - 5.9-8.3 HA LEU 39 - HB3 PHE 67 far 0 59 0 - 6.6-7.2 HD2 ARG 109 - HB2 PHE 106 far 0 97 0 - 8.7-9.3 HA LEU 39 - HB3 TYR 27 far 0 50 0 - 9.4-10.6 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 2.3-2.7 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 3.6-3.9 7252=100, 7244/7239=73...(14) Violated in 1 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 2.5-2.8 7240=100, 7239/1.8=84...(9) 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 3.0-3.0 3.0=100 HB3 SER 103 + HB3 PHE 106 OK 89 100 90 99 3.1-4.2 10145=60, 1.8/10147=49...(13) HA3 GLY 143 - HB3 PHE 106 far 0 93 0 - 6.7-15.0 HA2 GLY 143 - HB3 PHE 106 far 0 71 0 - 7.7-14.4 HA LYS 86 - HB3 PHE 106 far 0 68 0 - 9.9-10.7 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 1 assignment used, quality = 1.00: * H THR 107 + HB3 PHE 106 OK 100 100 100 100 2.6-2.9 7253=99, 7252/1.8=79...(14) Violated in 0 structures by 0.00 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 - 9.8-10.3 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): 1 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 far 0 100 0 - 4.5-5.8 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 2.3-2.5 3.2=100 HG12 ILE 101 - HA THR 107 far 0 97 0 - 8.7-10.0 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 83 87 100 95 3.6-4.0 3.4/3451=52, 4.6/3593=50...(10) 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 = 0.99: * H THR 110 + HA THR 107 OK 99 100 100 99 3.6-3.9 7314/3593=75...(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 2 assignments used, quality = 1.00: * HB THR 110 + HA THR 107 OK 100 100 100 100 3.2-4.0 3593=100, 2.1/10240=57...(6) HA ARG 145 - HA THR 107 far 0 85 0 - 9.9-24.7 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 2.5-2.7 3403=100, 11044/2.1=56...(13) HA THR 110 - HB THR 107 far 0 65 0 - 8.1-8.4 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 2.4-2.5 7258=76, 7259/2.1=59...(15) Violated in 0 structures by 0.00 A. Peak 3455 from cnoeabs.peaks (3.71, 4.02, 68.28 ppm; 3.92 A): 1 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 far 5 97 5 - 4.2-4.4 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 - 5.8-7.1 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 2.4-2.6 7269=93, 3.2/3454=65...(13) H GLN 111 - HB THR 107 far 0 87 0 - 5.5-5.8 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 2 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 - 8.1-8.4 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 2.3-2.5 3.2=100 HA LEU 108 + QG2 THR 107 OK 94 97 100 97 3.0-3.4 2.8/7270=40...(14) HA ILE 91 - QG2 THR 107 far 0 97 0 - 10.0-10.7 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 - 5.1-6.4 HA VAL 63 - QG2 THR 107 far 0 98 0 - 7.2-8.0 HA LEU 69 - QG2 THR 107 far 0 85 0 - 8.6-9.3 HA LYS 114 - QG2 THR 107 far 0 87 0 - 9.0-9.5 HA MET 113 - QG2 THR 107 far 0 87 0 - 9.2-9.5 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 2.9-3.3 7270=92, 3458/2.1=77...(13) H GLN 111 + QG2 THR 107 OK 86 87 100 98 3.4-3.8 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 85 87 100 98 3.6-4.2 3.3/7353=52, 3.9/3474=50...(15) 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 4 assignments used, quality = 1.00: * HB2 LEU 108 + HA LEU 108 OK 100 100 100 100 2.4-2.5 3.0=100 QG2 ILE 91 - HA LEU 108 far 0 100 0 - 5.4-5.7 HB2 LEU 64 - HA LEU 108 far 0 97 0 - 5.5-5.9 QG2 VAL 63 - HA LEU 108 far 0 100 0 - 9.0-9.4 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 3.0-3.0 3.0=100 QD1 LEU 69 + HA LEU 108 OK 28 83 35 96 3.7-4.2 3504/3502=72...(11) HB2 LEU 72 - HA LEU 108 far 0 83 0 - 9.9-10.4 QD1 LEU 26 - HA LEU 108 far 0 99 0 - 9.9-10.7 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 2.8-3.0 3.7=100 HB3 LEU 64 - HA LEU 108 far 0 98 0 - 6.3-6.7 HG3 ARG 109 - HA LEU 108 far 0 60 0 - 7.3-7.9 HB2 LEU 97 - HA LEU 108 far 0 100 0 - 8.0-8.9 HB2 LEU 79 - HA LEU 108 far 0 96 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 3469 from cnoeabs.peaks (0.73, 3.72, 57.78 ppm; 3.40 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 108 + HA LEU 108 OK 100 100 100 100 2.3-2.5 3502=100, 3503/3.0=67...(18) QD1 LEU 108 - HA LEU 108 far 0 90 0 - 3.9-4.0 QG2 VAL 73 - HA LEU 108 far 0 71 0 - 5.7-6.0 QD2 LEU 87 - HA LEU 108 far 0 81 0 - 9.1-12.0 QD1 ILE 136 - HA LEU 108 far 0 68 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 3470 from cnoeabs.peaks (0.75, 3.72, 57.78 ppm; 3.39 A): 1 out of 5 assignments used, quality = 0.90: QD2 LEU 108 + HA LEU 108 OK 90 90 100 100 2.3-2.5 3502=85, 3503/3.0=56...(18) ! QD1 LEU 108 - HA LEU 108 far 0 100 0 - 3.9-4.0 QG2 VAL 73 - HA LEU 108 far 0 98 0 - 5.7-6.0 QD1 ILE 136 - HA LEU 108 far 0 97 0 - 9.4-10.4 QD2 LEU 72 - HA LEU 108 far 0 92 0 - 9.9-10.4 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 3.6-3.6 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 3.6-4.2 3.3/7353=70, 3.9/3474=67...(15) 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 97 100 100 97 2.7-3.1 1.8/3474=62...(9) QE MET 59 + HA LEU 108 OK 96 99 100 97 3.0-3.8 10403=50, 10409/8369=42...(10) QE MET 113 - HA LEU 108 far 0 100 0 - 7.6-8.1 Violated in 0 structures by 0.00 A. Peak 3474 from cnoeabs.peaks (1.90, 3.72, 57.78 ppm; 4.84 A increased from 4.56 A): 1 out of 5 assignments used, quality = 0.99: * HB3 GLN 111 + HA LEU 108 OK 99 100 100 99 4.3-4.7 3.0/10220=64...(11) HB3 LEU 69 - HA LEU 108 far 0 99 0 - 6.5-7.0 HB2 MET 59 - HA LEU 108 far 0 81 0 - 6.7-7.4 HB ILE 101 - HA LEU 108 far 0 100 0 - 8.2-9.2 HG13 ILE 83 - HA LEU 108 far 0 90 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 3476 from cnoeabs.peaks (8.51, 0.93, 41.53 ppm; 5.30 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 108 + HB2 LEU 108 OK 100 100 100 100 3.6-3.6 3.6=100 H GLN 111 - HB2 LEU 108 far 0 87 0 - 5.6-6.1 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 2.4-2.5 3.0=100 HA THR 107 - HB2 LEU 108 far 0 97 0 - 6.6-6.6 HA ILE 91 - HB2 LEU 108 far 0 83 0 - 6.8-7.2 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 4 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 82 83 100 99 2.9-3.3 3504/3503=84, ~8477=36...(16) HB2 LEU 72 - HB2 LEU 108 far 0 83 0 - 7.8-8.2 HG2 LYS 76 - HB2 LEU 108 far 0 78 0 - 9.5-10.5 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 3.0-3.0 3.0=100 HG3 ARG 109 - HB2 LEU 108 far 0 60 0 - 7.3-7.5 HB3 LEU 64 - HB2 LEU 108 far 0 98 0 - 7.7-8.2 HB2 LEU 79 - HB2 LEU 108 far 0 96 0 - 8.0-8.5 HB2 LEU 97 - HB2 LEU 108 far 0 100 0 - 8.1-8.8 HB2 LEU 87 - HB2 LEU 108 far 0 99 0 - 8.6-11.6 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 2.1-2.3 3.2=100 QD1 LEU 108 + HB2 LEU 108 OK 90 90 100 100 2.6-2.7 3.2=100 QG2 VAL 73 + HB2 LEU 108 OK 29 71 100 40 4.1-4.4 8555/10547=22...(3) QD2 LEU 87 - HB2 LEU 108 far 0 81 0 - 7.1-10.1 QD1 LEU 72 - HB2 LEU 108 far 0 65 0 - 8.9-9.2 QD1 LEU 87 - HB2 LEU 108 far 0 78 0 - 9.1-9.8 QD1 ILE 136 - HB2 LEU 108 far 0 68 0 - 9.2-10.0 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 2.6-2.7 3.2=100 QD2 LEU 108 + HB2 LEU 108 OK 90 90 100 100 2.1-2.3 3.2=100 QG2 VAL 73 + HB2 LEU 108 OK 54 98 100 55 4.1-4.4 8555/10547=32...(3) QD2 LEU 72 - HB2 LEU 108 far 0 92 0 - 8.5-8.9 QD1 LEU 72 - HB2 LEU 108 far 0 97 0 - 8.9-9.2 QD1 ILE 136 - HB2 LEU 108 far 0 97 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 3485 from cnoeabs.peaks (8.51, 1.19, 41.53 ppm; 5.35 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 108 + HB3 LEU 108 OK 100 100 100 100 2.5-2.7 3.6=100 H GLN 111 - HB3 LEU 108 far 0 87 0 - 5.8-6.1 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 3.0-3.0 3.0=100 HA THR 107 - HB3 LEU 108 far 0 97 0 - 5.7-5.9 HA ILE 91 - HB3 LEU 108 far 0 83 0 - 7.7-8.1 HA ILE 136 - HB3 LEU 108 far 0 93 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 3487 from cnoeabs.peaks (0.93, 1.19, 41.53 ppm; 3.79 A): 1 out of 3 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 far 0 100 0 - 4.6-5.1 HB2 LEU 64 - HB3 LEU 108 far 0 97 0 - 7.8-8.3 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 2.6-2.7 3.0=100 HG3 ARG 109 - HB3 LEU 108 far 0 60 0 - 6.3-6.5 HB2 LEU 87 - HB3 LEU 108 far 0 99 0 - 8.3-10.9 HB2 LEU 97 - HB3 LEU 108 far 0 100 0 - 8.5-9.1 HB2 LEU 79 - HB3 LEU 108 far 0 96 0 - 8.5-9.2 HB3 LEU 64 - HB3 LEU 108 far 0 98 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 3490 from cnoeabs.peaks (0.73, 1.19, 41.53 ppm; 4.35 A): 2 out of 7 assignments used, quality = 1.00: * QD2 LEU 108 + HB3 LEU 108 OK 100 100 100 100 3.1-3.2 3.2=100 QD1 LEU 108 + HB3 LEU 108 OK 90 90 100 100 2.0-2.0 3.2=100 QG2 VAL 73 - HB3 LEU 108 far 0 71 0 - 5.0-5.3 QD2 LEU 87 - HB3 LEU 108 far 0 81 0 - 6.9-9.7 QD1 ILE 136 - HB3 LEU 108 far 0 68 0 - 8.6-9.5 QD1 LEU 87 - HB3 LEU 108 far 0 78 0 - 9.0-9.5 QD1 LEU 72 - HB3 LEU 108 far 0 65 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 3491 from cnoeabs.peaks (0.75, 1.19, 41.53 ppm; 4.08 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 108 + HB3 LEU 108 OK 100 100 100 100 2.0-2.0 3.2=100 QD2 LEU 108 + HB3 LEU 108 OK 90 90 100 100 3.1-3.2 3.2=100 QG2 VAL 73 - HB3 LEU 108 far 0 98 0 - 5.0-5.3 QD1 ILE 136 - HB3 LEU 108 far 0 97 0 - 8.6-9.5 QD1 LEU 72 - HB3 LEU 108 far 0 97 0 - 9.6-10.0 QD2 LEU 72 - HB3 LEU 108 far 0 92 0 - 9.6-9.9 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 2.3-2.4 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 1.9-2.2 3501/2.1=73, 3509/2.1=72...(17) H LYS 48 + HG3 ARG 49 OK 83 92 95 95 3.4-6.7 6453/6458=62, 6446=35...(11) H MET 46 - HG3 ARG 49 far 0 55 0 - 4.5-6.9 H GLN 111 - HG LEU 108 far 0 87 0 - 6.1-6.4 Violated in 0 structures by 0.00 A. Peak 3494 from cnoeabs.peaks (3.72, 1.61, 26.57 ppm; 4.81 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 108 + HG LEU 108 OK 100 100 100 100 2.8-3.0 3.7=100 HA THR 107 - HG LEU 108 far 0 97 0 - 5.3-5.5 HA ILE 91 - HG LEU 108 far 0 83 0 - 8.1-8.4 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 5 assignments used, quality = 1.00: * HB2 LEU 108 + HG LEU 108 OK 100 100 100 100 3.0-3.0 3.0=100 QG2 ILE 91 - HG LEU 108 far 0 100 0 - 5.4-5.7 HB2 LEU 64 - HG LEU 108 far 0 97 0 - 5.9-6.6 QG1 VAL 53 - HG3 ARG 49 far 0 65 0 - 9.4-11.0 QG2 VAL 63 - HG LEU 108 far 0 100 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 3496 from cnoeabs.peaks (1.19, 1.61, 26.57 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 108 + HG LEU 108 OK 100 100 100 100 2.6-2.7 3.0=100 QD1 LEU 69 - HG LEU 108 far 0 83 0 - 4.2-4.6 HB2 LEU 72 - HG LEU 108 far 0 83 0 - 9.7-10.1 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 4 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 - 6.4-6.7 QD2 LEU 87 - HG LEU 108 far 0 81 0 - 8.4-10.9 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 4 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 - 6.4-6.7 QD2 LEU 72 - HG LEU 108 far 0 92 0 - 9.8-10.2 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 4.1-4.3 7290/2.1=94, 7287/3.0=92...(8) QD PHE 43 - HG3 ARG 49 far 0 90 0 - 8.7-10.9 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 3.4-3.7 2.8/3502=79, 3509/2.1=70...(15) H GLN 111 - QD2 LEU 108 far 0 87 0 - 5.4-6.0 Violated in 0 structures by 0.00 A. Peak 3502 from cnoeabs.peaks (3.72, 0.73, 23.80 ppm; 2.91 A): 1 out of 3 assignments used, quality = 0.98: * HA LEU 108 + QD2 LEU 108 OK 98 100 100 98 2.3-2.5 3469=63, 3.0/3503=50...(18) HA ILE 91 - QD2 LEU 108 far 0 83 0 - 5.0-5.6 HA THR 107 - QD2 LEU 108 far 0 97 0 - 5.9-6.1 Violated in 0 structures by 0.00 A. Peak 3503 from cnoeabs.peaks (0.93, 0.73, 23.80 ppm; 2.61 A): 1 out of 7 assignments used, quality = 0.96: * HB2 LEU 108 + QD2 LEU 108 OK 96 100 100 96 2.1-2.3 3.2=56, 3511/2.1=52...(15) QG2 ILE 91 - QD2 LEU 108 far 0 100 0 - 2.9-3.3 HB2 LEU 64 - QD2 LEU 108 far 0 97 0 - 3.9-4.5 QG2 VAL 63 - QD2 LEU 108 far 0 100 0 - 7.1-7.4 QD2 LEU 29 - QD2 LEU 108 far 0 93 0 - 7.6-8.1 QG1 VAL 63 - QD2 LEU 108 far 0 78 0 - 8.3-8.6 QG1 VAL 53 - QD2 LEU 108 far 0 76 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 3504 from cnoeabs.peaks (1.19, 0.73, 23.80 ppm; 2.80 A): 1 out of 6 assignments used, quality = 0.78: QD1 LEU 69 + QD2 LEU 108 OK 78 83 100 94 1.9-2.2 8473=74, 2.1/8477=49...(12) ! HB3 LEU 108 - QD2 LEU 108 far 0 100 0 - 3.1-3.2 HB2 LEU 72 - QD2 LEU 108 far 0 83 0 - 6.4-6.9 QD1 LEU 26 - QD2 LEU 108 far 0 99 0 - 8.3-8.8 HG2 LYS 76 - QD2 LEU 108 far 0 78 0 - 8.4-9.4 HG12 ILE 56 - QD2 LEU 108 far 0 92 0 - 9.9-11.8 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 6 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 far 0 100 0 - 4.3-5.0 HB3 LEU 64 - QD2 LEU 108 far 0 98 0 - 4.9-5.6 HG3 ARG 109 - QD2 LEU 108 far 0 60 0 - 8.2-8.3 HB2 LEU 87 - QD2 LEU 108 far 0 99 0 - 8.2-10.4 HB2 LEU 79 - QD2 LEU 108 far 0 96 0 - 8.6-9.0 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 2 assignments used, quality = 1.00: * H LEU 108 + QD1 LEU 108 OK 100 100 100 100 3.1-3.2 4.4=72, 3501/2.1=71...(19) H GLN 111 - QD1 LEU 108 far 0 87 0 - 6.7-7.0 Violated in 0 structures by 0.00 A. Peak 3510 from cnoeabs.peaks (3.72, 0.75, 26.39 ppm; 3.55 A increased from 3.34 A): 1 out of 6 assignments used, quality = 0.66: HA ILE 91 + QD1 LEU 72 OK 66 68 100 98 3.3-3.6 8962=45, 2987/8541=37...(23) ! HA LEU 108 - QD1 LEU 108 far 0 100 0 - 3.9-4.0 HA ILE 91 - QD1 LEU 108 far 0 83 0 - 5.2-5.4 HA THR 107 - QD1 LEU 108 far 0 97 0 - 6.0-6.2 HB THR 74 - QD1 LEU 72 far 0 87 0 - 7.5-7.6 HA ILE 136 - QD1 LEU 108 far 0 93 0 - 9.5-10.7 Violated in 1 structures by 0.00 A. Peak 3511 from cnoeabs.peaks (0.93, 0.75, 26.39 ppm; 2.81 A increased from 2.65 A): 1 out of 8 assignments used, quality = 0.99: * HB2 LEU 108 + QD1 LEU 108 OK 99 100 100 99 2.6-2.7 3.2=69, 3503/2.1=65...(20) QG2 ILE 91 - QD1 LEU 108 far 0 100 0 - 3.4-3.8 QG2 ILE 91 - QD1 LEU 72 far 0 89 0 - 4.0-4.3 HB2 LEU 64 - QD1 LEU 108 far 0 97 0 - 6.3-7.0 HB2 LEU 108 - QD1 LEU 72 far 0 89 0 - 8.9-9.2 QD2 LEU 29 - QD1 LEU 72 far 0 78 0 - 9.1-9.7 QG2 VAL 63 - QD1 LEU 108 far 0 100 0 - 9.2-9.5 QD2 LEU 29 - QD1 LEU 108 far 0 93 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 3512 from cnoeabs.peaks (1.19, 0.75, 26.39 ppm; 2.97 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 108 + QD1 LEU 108 OK 100 100 100 100 2.0-2.0 3.2=81, 1.8/3511=72...(17) HB2 LEU 72 + QD1 LEU 72 OK 67 68 100 100 2.4-2.4 3.1=84, 2143/2.1=31...(31) HG2 LYS 76 - QD1 LEU 72 far 3 63 5 - 3.2-3.6 QD1 LEU 69 - QD1 LEU 108 far 0 83 0 - 3.3-3.7 QD1 LEU 69 - QD1 LEU 72 far 0 68 0 - 5.9-6.1 HB2 LEU 72 - QD1 LEU 108 far 0 83 0 - 6.6-6.9 HG2 LYS 76 - QD1 LEU 108 far 0 78 0 - 8.0-8.5 HB3 LEU 108 - QD1 LEU 72 far 0 89 0 - 9.6-10.0 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 7 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 0 100 0 - 5.3-5.7 HB2 LEU 87 - QD1 LEU 72 far 0 85 0 - 5.8-8.3 HB2 LEU 87 - QD1 LEU 108 far 0 99 0 - 6.4-8.4 HG3 ARG 109 - QD1 LEU 108 far 0 60 0 - 7.0-7.4 HB3 LEU 64 - QD1 LEU 108 far 0 98 0 - 7.4-8.1 HB2 LEU 79 - QD1 LEU 108 far 0 96 0 - 8.7-9.1 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 - 9.2-9.5 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 2.3-3.0 3.0=100 HB VAL 82 - HA ARG 109 far 0 98 0 - 5.9-6.3 HG LEU 132 - HA ARG 109 far 0 100 0 - 7.5-8.5 HG LEU 116 - HA ARG 109 far 0 78 0 - 8.4-9.4 HD2 LYS 114 - HA ARG 109 far 0 65 0 - 8.5-9.9 HB2 LEU 69 - HA ARG 109 far 0 100 0 - 8.7-9.2 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 2 assignments used, quality = 1.00: * HB3 ARG 109 + HA ARG 109 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 LYS 86 - HA ARG 109 far 0 81 0 - 9.4-10.5 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 2.3-3.0 3.9=100 HG3 ARG 109 + HA ARG 109 OK 90 90 100 100 3.5-4.0 3.9=100 HB3 LEU 79 - HA ARG 109 far 0 95 0 - 6.5-6.9 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 3.5-4.0 3.9=100 HG2 ARG 109 + HA ARG 109 OK 90 90 100 100 2.3-3.0 3.9=100 HB2 LEU 79 - HA ARG 109 far 0 89 0 - 5.7-6.1 HG LEU 108 - HA ARG 109 far 0 60 0 - 6.4-6.5 HB3 LEU 79 - HA ARG 109 far 0 60 0 - 6.5-6.9 Violated in 0 structures by 0.00 A. Peak 3523 from cnoeabs.peaks (3.11, 3.61, 60.23 ppm; 5.82 A): 2 out of 5 assignments used, quality = 1.00: * HD2 ARG 109 + HA ARG 109 OK 100 100 100 100 3.2-4.3 5.2=100 HA LEU 79 + HA ARG 109 OK 94 97 100 97 5.5-5.9 2398/9271=89...(3) HA ALA 105 - HA ARG 109 far 0 100 0 - 6.2-6.6 HA VAL 80 - HA ARG 109 far 0 78 0 - 7.2-7.8 HB3 PHE 106 - HA ARG 109 far 0 97 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 3524 from cnoeabs.peaks (3.30, 3.61, 60.23 ppm; 6.05 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 109 + HA ARG 109 OK 100 100 100 100 3.1-4.4 5.2=100 HB2 TRP 88 - HA ARG 109 far 0 100 0 - 7.0-7.4 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 1 assignment used, quality = 1.00: * H THR 110 + HA ARG 109 OK 100 100 100 100 3.5-3.6 3.6=100 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 3.7-4.2 7354=100, 9298/9271=65...(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 3.4-4.2 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 2.7-3.1 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): 2 out of 7 assignments used, quality = 1.00: * HA PHE 106 + HB2 ARG 109 OK 100 100 100 100 3.2-4.7 3428=100, 3539/1.8=100...(12) HA LYS 86 + HB VAL 82 OK 32 32 100 100 6.0-6.2 8825/2.1=99...(9) HA LYS 86 - HB2 ARG 109 far 0 68 0 - 7.1-8.9 HB3 SER 103 - HB2 ARG 109 far 0 100 0 - 8.3-10.6 HA PHE 106 - HB VAL 82 far 0 58 0 - 9.0-9.7 HB3 SER 127 - HB VAL 82 far 0 28 0 - 9.3-9.6 HA3 GLY 143 - HB2 ARG 109 far 0 93 0 - 9.6-17.3 Violated in 0 structures by 0.00 A. Peak 3530 from cnoeabs.peaks (7.34, 1.38, 29.64 ppm; 3.83 A): 1 out of 5 assignments used, quality = 1.00: * H ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.3-2.9 7292=100, 7293/1.8=85...(9) H GLU 81 - HB VAL 82 far 0 49 0 - 4.9-5.1 H GLY 77 - HB VAL 82 far 0 47 0 - 6.7-7.1 H ARG 109 - HB VAL 82 far 0 58 0 - 7.1-7.5 H GLU 81 - HB2 ARG 109 far 0 93 0 - 9.2-11.3 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 2.3-3.0 3.0=100 HA ARG 109 - HB VAL 82 far 0 58 0 - 5.9-6.3 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 8 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 - 4.7-4.8 HB2 GLU 81 - HB VAL 82 far 0 45 0 - 5.5-6.1 HB2 LYS 85 - HB VAL 82 far 0 38 0 - 5.8-7.1 HB3 ARG 109 - HB VAL 82 far 0 58 0 - 6.0-7.9 HD2 LYS 86 - HB VAL 82 far 0 40 0 - 7.3-7.6 HG3 ARG 140 - HB2 ARG 109 far 0 87 0 - 8.4-11.9 HD2 LYS 86 - HB2 ARG 109 far 0 81 0 - 8.6-10.0 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 2.6-3.0 2.8=100 HG3 ARG 109 + HB2 ARG 109 OK 90 90 100 100 2.3-2.8 2.8=100 HB3 LEU 79 - HB VAL 82 far 0 50 0 - 5.7-6.0 HG2 ARG 109 - HB VAL 82 far 0 58 0 - 5.8-7.9 HG3 ARG 109 - HB VAL 82 far 0 47 0 - 6.3-8.3 HD2 LYS 85 - HB VAL 82 far 0 57 0 - 7.2-8.7 HB3 LEU 79 - HB2 ARG 109 far 0 95 0 - 7.4-9.1 HD3 LYS 85 - HB VAL 82 far 0 51 0 - 7.5-8.6 HB2 LEU 126 - HB VAL 82 far 0 56 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 3535 from cnoeabs.peaks (1.58, 1.38, 29.64 ppm; 4.43 A): 2 out of 13 assignments used, quality = 1.00: * HG3 ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.3-2.8 2.8=100 HG2 ARG 109 + HB2 ARG 109 OK 90 90 100 100 2.6-3.0 2.8=100 HB2 LEU 79 - HB VAL 82 far 0 45 0 - 5.5-5.7 HB3 LEU 79 - HB VAL 82 far 0 28 0 - 5.7-6.0 HG2 ARG 109 - HB VAL 82 far 0 47 0 - 5.8-7.9 HG3 ARG 109 - HB VAL 82 far 0 58 0 - 6.3-8.3 HG LEU 108 - HB2 ARG 109 far 0 60 0 - 6.3-7.1 HB2 LEU 79 - HB2 ARG 109 far 0 89 0 - 7.0-8.7 HD2 LYS 85 - HB VAL 82 far 0 51 0 - 7.2-8.7 HB3 LEU 79 - HB2 ARG 109 far 0 60 0 - 7.4-9.1 HD3 LYS 85 - HB VAL 82 far 0 57 0 - 7.5-8.6 HB2 LEU 126 - HB VAL 82 far 0 53 0 - 8.7-9.8 HG LEU 108 - HB VAL 82 far 0 28 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 3536 from cnoeabs.peaks (3.11, 1.38, 29.64 ppm; 4.26 A): 2 out of 9 assignments used, quality = 1.00: * HD2 ARG 109 + HB2 ARG 109 OK 100 100 100 100 3.2-4.2 3.6=100 HA LEU 79 + HB VAL 82 OK 52 52 100 100 3.1-3.3 2364=92, 10006/2.1=78...(11) HA VAL 80 - HB VAL 82 far 0 38 0 - 5.3-5.4 HA ALA 105 - HB2 ARG 109 far 0 100 0 - 5.3-6.4 HB3 PHE 106 - HB2 ARG 109 far 0 97 0 - 5.6-7.4 HA LEU 79 - HB2 ARG 109 far 0 97 0 - 6.2-8.5 HA VAL 80 - HB2 ARG 109 far 0 78 0 - 7.1-8.7 HD2 ARG 109 - HB VAL 82 far 0 58 0 - 7.4-8.8 HA ALA 105 - HB VAL 82 far 0 57 0 - 7.5-8.1 Violated in 0 structures by 0.00 A. Peak 3537 from cnoeabs.peaks (3.30, 1.38, 29.64 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HD3 ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.1-3.6 3.6=100 HB2 TRP 88 + HB VAL 82 OK 55 57 95 100 6.8-7.1 ~8826=87, ~8931=86...(13) HB2 TRP 88 - HB2 ARG 109 far 10 100 10 - 6.3-7.9 HD3 ARG 109 - HB VAL 82 far 3 58 5 - 5.8-9.1 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 THR 110 - HB VAL 82 far 0 58 0 - 9.2-9.6 H ALA 135 - HB VAL 82 far 0 28 0 - 9.9-10.1 H ALA 135 - HB2 ARG 109 far 0 60 0 - 10.0-10.5 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 10 assignments used, quality = 1.00: * HA PHE 106 + HB3 ARG 109 OK 100 100 100 100 3.3-3.8 3429=73, 7281/7293=65...(11) HA LYS 48 - HB2 ARG 49 far 0 38 0 - 5.5-6.6 HA LYS 86 - HB3 ARG 109 far 0 68 0 - 7.0-8.7 HB3 SER 127 - HB3 GLU 81 far 0 32 0 - 7.6-8.0 HA GLU 75 - HB3 GLU 81 far 0 48 0 - 8.0-8.2 HA GLU 75 - HB2 GLU 81 far 0 29 0 - 8.4-8.8 HA LYS 86 - HB3 GLU 81 far 0 37 0 - 8.5-8.8 HB3 SER 103 - HB3 ARG 109 far 0 100 0 - 9.0-10.2 HA LYS 86 - HB2 GLU 81 far 0 21 0 - 9.7-10.0 HA3 GLY 143 - HB3 ARG 109 far 0 93 0 - 9.8-17.3 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 7 assignments used, quality = 1.00: * H ARG 109 + HB3 ARG 109 OK 100 100 100 100 2.2-2.7 4.0=100 H GLU 81 + HB3 GLU 81 OK 55 55 100 100 2.8-3.2 4.0=100 H GLY 77 + HB3 GLU 81 OK 53 53 100 100 4.1-4.3 8678/3.0=52, ~8768=40...(32) H GLU 81 + HB2 GLU 81 OK 33 33 100 100 2.1-2.3 4.0=100 H GLY 77 + HB2 GLU 81 OK 31 31 100 100 4.5-4.8 8678/3.0=52, ~8768=40...(30) QD PHE 43 - HB2 ARG 49 far 0 38 0 - 9.3-11.4 H GLU 81 - HB3 ARG 109 far 0 93 0 - 9.5-11.1 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 2.5-3.0 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 8 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 2.2-2.4 3.0=100 HB VAL 82 - HB3 GLU 81 far 0 61 0 - 4.7-4.8 HB VAL 82 - HB2 GLU 81 far 0 37 0 - 5.5-6.1 HB VAL 82 - HB3 ARG 109 far 0 98 0 - 6.0-7.9 HG LEU 132 - HB3 ARG 109 far 0 100 0 - 7.8-9.0 HG2 LYS 86 - HB3 ARG 109 far 0 97 0 - 9.1-10.5 HD2 LYS 114 - HB3 ARG 109 far 0 65 0 - 9.4-11.1 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): 3 out of 13 assignments used, quality = 1.00: * HG2 ARG 109 + HB3 ARG 109 OK 100 100 100 100 2.5-3.0 2.8=100 HG3 ARG 109 + HB3 ARG 109 OK 90 90 100 100 2.2-2.6 2.8=100 HD2 LYS 85 + HB3 GLU 81 OK 41 64 65 100 4.1-5.9 8786/3.0=62, 3.0/2617=34...(23) HB2 LEU 126 - HB2 GLU 81 poor 17 38 45 - 4.4-5.3 HD3 LYS 85 - HB3 GLU 81 far 3 58 5 - 4.1-6.1 HD2 LYS 85 - HB2 GLU 81 far 0 39 0 - 5.3-7.1 HD3 LYS 85 - HB2 GLU 81 far 0 35 0 - 5.3-7.3 HB2 LEU 126 - HB3 GLU 81 far 0 63 0 - 5.8-6.8 HB3 LEU 79 - HB2 GLU 81 far 0 34 0 - 6.4-6.9 HB3 LEU 79 - HB3 GLU 81 far 0 56 0 - 6.8-7.3 HB3 LEU 79 - HB3 ARG 109 far 0 95 0 - 7.8-8.9 HG2 ARG 109 - HB3 GLU 81 far 0 65 0 - 9.7-12.0 HG2 ARG 109 - HB2 GLU 81 far 0 39 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 3545 from cnoeabs.peaks (1.58, 1.72, 29.64 ppm; 4.37 A): 3 out of 17 assignments used, quality = 1.00: * HG3 ARG 109 + HB3 ARG 109 OK 100 100 100 100 2.2-2.6 2.8=100 HG2 ARG 109 + HB3 ARG 109 OK 90 90 100 100 2.5-3.0 2.8=100 HD2 LYS 85 + HB3 GLU 81 OK 40 58 70 100 4.1-5.9 3.0/2617=34, ~8779=34...(23) HB2 LEU 126 - HB2 GLU 81 poor 18 36 50 - 4.4-5.3 HD3 LYS 85 - HB3 GLU 81 far 6 64 10 - 4.1-6.1 HG3 LYS 48 - HB2 ARG 49 far 1 24 5 - 3.7-8.4 HD2 LYS 85 - HB2 GLU 81 far 0 35 0 - 5.3-7.1 HD3 LYS 85 - HB2 GLU 81 far 0 39 0 - 5.3-7.3 HB2 LEU 126 - HB3 GLU 81 far 0 60 0 - 5.8-6.8 HG LEU 108 - HB3 ARG 109 far 0 60 0 - 6.3-6.8 HB3 LEU 79 - HB3 GLU 81 far 0 32 0 - 6.8-7.3 HB2 LEU 79 - HB2 GLU 81 far 0 30 0 - 7.1-7.6 HB2 LEU 79 - HB3 GLU 81 far 0 51 0 - 7.1-7.6 HB2 LEU 79 - HB3 ARG 109 far 0 89 0 - 7.5-8.5 HB3 LEU 79 - HB3 ARG 109 far 0 60 0 - 7.8-8.9 HG2 ARG 109 - HB3 GLU 81 far 0 53 0 - 9.7-12.0 HG2 ARG 109 - HB2 GLU 81 far 0 31 0 - 9.9-12.3 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 3.6-4.2 3.6=100 HA ALA 105 - HB3 ARG 109 far 0 100 0 - 4.8-6.3 HA LEU 79 - HB3 GLU 81 far 0 59 0 - 5.3-5.7 HA VAL 80 - HB2 GLU 81 far 0 26 0 - 5.6-5.8 HA LEU 79 - HB2 GLU 81 far 0 35 0 - 5.6-6.2 HB3 PHE 106 - HB3 ARG 109 far 0 97 0 - 5.7-6.6 HA VAL 80 - HB3 GLU 81 far 0 43 0 - 5.9-6.2 HA LEU 79 - HB3 ARG 109 far 0 97 0 - 6.6-8.1 HA VAL 80 - HB3 ARG 109 far 0 78 0 - 7.3-8.8 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 2.5-4.2 3.6=100 HB2 TRP 88 + HB3 ARG 109 OK 85 100 95 90 6.2-7.7 5.3/10556=54...(4) HD2 ARG 124 - HB2 GLU 81 far 0 39 0 - 8.3-10.0 HD2 ARG 124 - HB3 GLU 81 far 0 64 0 - 9.1-10.6 HD3 ARG 109 - HB3 GLU 81 far 0 65 0 - 9.7-12.9 HD3 ARG 109 - HB2 GLU 81 far 0 39 0 - 10.0-13.0 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 3 assignments used, quality = 1.00: * H THR 110 + HB3 ARG 109 OK 100 100 100 100 2.4-3.8 4.6=100 H SER 44 - HB2 ARG 49 far 0 37 0 - 8.4-11.7 H ALA 135 - HB3 ARG 109 far 0 60 0 - 9.7-11.2 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 4.3-4.4 4.3=100 H ARG 109 + HG3 ARG 109 OK 73 73 100 100 4.2-4.6 4.3=100 H GLU 81 - HG2 ARG 109 far 0 93 0 - 8.1-10.5 H GLY 77 - HG3 ARG 124 far 0 42 0 - 8.4-9.6 H GLU 81 - HG3 ARG 109 far 0 63 0 - 8.7-11.2 QD PHE 43 - HG2 ARG 55 far 0 39 0 - 9.2-11.6 QD PHE 43 - HG3 ARG 55 far 0 45 0 - 9.4-11.3 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 2.3-3.0 3.9=100 HA ARG 109 + HG3 ARG 109 OK 73 73 100 100 3.5-4.0 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 11 assignments used, quality = 1.00: * HB2 ARG 109 + HG2 ARG 109 OK 100 100 100 100 2.6-3.0 2.8=100 HB2 ARG 109 + HG3 ARG 109 OK 73 73 100 100 2.3-2.8 2.8=100 HG LEU 132 - HG2 ARG 109 far 0 100 0 - 5.4-6.9 HG LEU 132 - HG3 ARG 109 far 0 73 0 - 5.8-7.5 HB VAL 82 - HG2 ARG 109 far 0 98 0 - 5.8-7.9 HB VAL 82 - HG3 ARG 109 far 0 69 0 - 6.3-8.3 HD2 LYS 114 - HG3 ARG 55 far 0 24 0 - 7.2-12.7 HD2 LYS 114 - HG2 ARG 55 far 0 21 0 - 7.9-12.1 HD2 LYS 114 - HG2 ARG 109 far 0 65 0 - 8.6-11.0 HG2 LYS 86 - HG3 ARG 109 far 0 68 0 - 9.1-10.7 HD2 LYS 114 - HG3 ARG 109 far 0 41 0 - 9.4-11.5 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 16 assignments used, quality = 1.00: * HB3 ARG 109 + HG2 ARG 109 OK 100 100 100 100 2.5-3.0 2.8=100 HB3 ARG 109 + HG3 ARG 109 OK 73 73 100 100 2.2-2.6 2.8=100 HB3 ARG 144 - HG2 ARG 145 far 0 91 0 - 4.4-8.0 HB3 ARG 144 - HG3 ARG 145 far 0 94 0 - 4.8-8.1 HB ILE 58 - HG2 ARG 55 far 0 27 0 - 6.5-10.6 HB ILE 58 - HG3 ARG 55 far 0 31 0 - 7.2-11.1 HD2 LYS 86 - HG3 ARG 109 far 0 52 0 - 7.2-10.0 HG3 ARG 140 - HG3 ARG 109 far 0 57 0 - 7.5-10.4 HG3 ARG 140 - HG3 ARG 145 far 0 80 0 - 8.2-20.3 HD2 LYS 86 - HG2 ARG 109 far 0 81 0 - 8.3-10.9 HG LEU 66 - HG3 ARG 55 far 0 46 0 - 8.7-12.1 HG LEU 66 - HG2 ARG 55 far 0 40 0 - 8.8-12.1 HG3 ARG 140 - HG2 ARG 109 far 0 87 0 - 9.0-11.7 HG3 ARG 140 - HG2 ARG 145 far 0 78 0 - 9.3-20.7 HB3 GLU 81 - HG2 ARG 109 far 0 100 0 - 9.7-12.0 HB2 GLU 81 - HG2 ARG 109 far 0 89 0 - 9.9-12.3 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 16 assignments used, quality = 1.00: * HD2 ARG 109 + HG2 ARG 109 OK 100 100 100 100 2.3-2.6 3.0=100 HD2 ARG 145 + HG3 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 2.4-3.0 3.0=100 HD2 ARG 145 + HG2 ARG 145 OK 94 94 100 100 2.4-3.0 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 2.3-3.0 3.0=100 HA VAL 80 - HG2 ARG 109 far 0 78 0 - 5.4-7.9 HA LEU 79 - HG2 ARG 109 far 0 97 0 - 5.5-7.4 HA VAL 80 - HG3 ARG 109 far 0 50 0 - 5.8-8.4 HA LEU 79 - HG3 ARG 109 far 0 67 0 - 6.6-8.4 HB3 PHE 106 - HG3 ARG 109 far 0 68 0 - 6.6-7.9 HA ALA 105 - HG3 ARG 109 far 0 73 0 - 6.9-7.6 HA ALA 105 - HG2 ARG 109 far 0 100 0 - 7.2-8.1 HB3 PHE 106 - HG2 ARG 109 far 0 97 0 - 7.9-8.8 HB3 PHE 106 - HG2 ARG 145 far 0 90 0 - 8.0-24.6 HB3 PHE 106 - HG3 ARG 145 far 0 92 0 - 9.2-23.6 Violated in 0 structures by 0.00 A. Peak 3556 from cnoeabs.peaks (3.30, 1.56, 26.88 ppm; 6.80 A): 3 out of 7 assignments used, quality = 1.00: * HD3 ARG 109 + HG2 ARG 109 OK 100 100 100 100 2.3-2.7 3.0=100 HD3 ARG 109 + HG3 ARG 109 OK 73 73 100 100 2.3-3.0 3.0=100 HD2 ARG 124 + HG3 ARG 124 OK 51 51 100 100 2.7-3.0 3.0=100 HB2 TRP 88 - HG3 ARG 109 far 0 73 0 - 8.2-8.7 HB2 TRP 88 - HG2 ARG 109 far 0 100 0 - 8.3-9.1 HB3 PHE 38 - HG3 ARG 124 far 0 38 0 - 9.5-12.4 HB3 TRP 17 - HG3 ARG 55 far 0 41 0 - 10.0-19.4 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 4.2-4.6 4.3=100 H ARG 109 + HG2 ARG 109 OK 73 73 100 100 4.3-4.4 4.3=100 H GLU 81 - HG2 ARG 109 far 0 63 0 - 8.1-10.5 H GLY 77 - HG3 ARG 124 far 0 60 0 - 8.4-9.6 H GLU 81 - HG3 ARG 109 far 0 93 0 - 8.7-11.2 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 3.5-4.0 3.9=100 HA ARG 109 + HG2 ARG 109 OK 73 73 100 100 2.3-3.0 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): 4 out of 9 assignments used, quality = 1.00: * HB2 ARG 109 + HG3 ARG 109 OK 100 100 100 100 2.3-2.8 2.8=100 HB2 ARG 109 + HG2 ARG 109 OK 73 73 100 100 2.6-3.0 2.8=100 HG LEU 132 + HG2 ARG 109 OK 66 73 95 95 5.4-6.9 9334/9336=76, ~9581=36...(6) HG LEU 132 + HG3 ARG 109 OK 33 100 40 83 5.8-7.5 ~9581=36, 9334/9336=31...(6) HB VAL 82 - HG2 ARG 109 poor 16 69 75 30 5.8-7.9 11005/2400=10...(4) HB VAL 82 - HG3 ARG 109 far 0 98 0 - 6.3-8.3 HD2 LYS 114 - HG2 ARG 109 far 0 41 0 - 8.6-11.0 HG2 LYS 86 - HG3 ARG 109 far 0 97 0 - 9.1-10.7 HD2 LYS 114 - HG3 ARG 109 far 0 65 0 - 9.4-11.5 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 12 assignments used, quality = 0.98: * HB3 ARG 109 + HG3 ARG 109 OK 94 100 100 94 2.2-2.6 2.8=87, 7293/4.3=20...(8) HB3 ARG 109 + HG2 ARG 109 OK 68 73 100 93 2.5-3.0 2.8=87, 7293/4.3=20...(8) HB3 ARG 144 - HG2 ARG 145 far 0 84 0 - 4.4-8.0 HB3 ARG 144 - HG3 ARG 145 far 0 79 0 - 4.8-8.1 HD2 LYS 86 - HG3 ARG 109 far 0 81 0 - 7.2-10.0 HG3 ARG 140 - HG3 ARG 109 far 0 87 0 - 7.5-10.4 HG3 ARG 140 - HG3 ARG 145 far 0 65 0 - 8.2-20.3 HD2 LYS 86 - HG2 ARG 109 far 0 52 0 - 8.3-10.9 HG3 ARG 140 - HG2 ARG 109 far 0 57 0 - 9.0-11.7 HG3 ARG 140 - HG2 ARG 145 far 0 70 0 - 9.3-20.7 HB3 GLU 81 - HG2 ARG 109 far 0 72 0 - 9.7-12.0 HB2 GLU 81 - HG2 ARG 109 far 0 59 0 - 9.9-12.3 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 16 assignments used, quality = 1.00: * HD2 ARG 109 + HG3 ARG 109 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 145 + HG2 ARG 145 OK 87 87 100 100 2.4-3.0 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 2.2-3.0 3.0=100 HD3 ARG 145 + HG3 ARG 145 OK 81 81 100 100 2.4-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 73 73 100 100 2.3-2.6 3.0=100 HA VAL 80 - HG2 ARG 109 far 0 50 0 - 5.4-7.9 HA LEU 79 - HG2 ARG 109 far 0 67 0 - 5.5-7.4 HA VAL 80 - HG3 ARG 109 far 0 78 0 - 5.8-8.4 HA LEU 79 - HG3 ARG 109 far 0 97 0 - 6.6-8.4 HB3 PHE 106 - HG3 ARG 109 far 0 97 0 - 6.6-7.9 HA ALA 105 - HG3 ARG 109 far 0 100 0 - 6.9-7.6 HA ALA 105 - HG2 ARG 109 far 0 73 0 - 7.2-8.1 HB3 PHE 106 - HG2 ARG 109 far 0 68 0 - 7.9-8.8 HB3 PHE 106 - HG2 ARG 145 far 0 82 0 - 8.0-24.6 HB3 PHE 106 - HG3 ARG 145 far 0 77 0 - 9.2-23.6 Violated in 0 structures by 0.00 A. Peak 3565 from cnoeabs.peaks (3.30, 1.58, 26.88 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * HD3 ARG 109 + HG3 ARG 109 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 109 + HG2 ARG 109 OK 73 73 100 100 2.3-2.7 3.0=100 HD2 ARG 124 + HG3 ARG 124 OK 72 72 100 100 2.7-3.0 3.0=100 HB2 TRP 88 - HG3 ARG 109 far 0 100 0 - 8.2-8.7 HB2 TRP 88 - HG2 ARG 109 far 0 73 0 - 8.3-9.1 HB3 PHE 38 - HG3 ARG 124 far 0 55 0 - 9.5-12.4 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 3.2-4.3 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 4 assignments used, quality = 1.00: * HB2 ARG 109 + HD2 ARG 109 OK 100 100 100 100 3.2-4.2 3.6=100 HG LEU 132 + HD2 ARG 109 OK 100 100 100 100 4.4-5.0 9334/9338=90...(11) HB VAL 82 - HD2 ARG 109 far 0 98 0 - 7.4-8.8 HD2 LYS 114 - HD2 ARG 109 far 0 65 0 - 8.0-10.3 Violated in 0 structures by 0.00 A. Peak 3570 from cnoeabs.peaks (1.72, 3.11, 43.65 ppm; 6.65 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ARG 109 + HD2 ARG 109 OK 100 100 100 100 3.6-4.2 3.6=100 HB3 ARG 144 - HD2 ARG 145 poor 18 91 20 - 3.9-9.5 HB3 ARG 144 - HD3 ARG 145 far 14 90 15 - 5.3-9.3 HG3 ARG 140 - HD2 ARG 109 far 0 87 0 - 7.5-10.2 HG3 ARG 140 - HD2 ARG 145 far 0 77 0 - 9.1-21.6 HD2 LYS 86 - HD2 ARG 109 far 0 81 0 - 9.5-11.1 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 2.3-2.6 3.0=100 HG3 ARG 145 + HD2 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 2.4-3.0 3.0=100 HG2 ARG 145 + HD2 ARG 145 OK 92 92 100 100 2.4-3.0 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 2.3-3.0 3.0=100 HB3 LEU 79 - HD2 ARG 109 far 0 95 0 - 6.6-7.2 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 13 assignments used, quality = 1.00: * HG3 ARG 109 + HD2 ARG 109 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 90 90 100 100 2.3-2.6 3.0=100 HG2 ARG 145 + HD2 ARG 145 OK 89 89 100 100 2.4-3.0 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 2.2-3.0 3.0=100 HG3 ARG 145 + HD3 ARG 145 OK 86 86 100 100 2.4-3.0 3.0=100 HG2 ARG 144 - HD2 ARG 145 far 0 64 0 - 4.6-9.9 HG2 ARG 144 - HD3 ARG 145 far 0 64 0 - 5.4-10.5 HB2 LEU 79 - HD2 ARG 109 far 0 89 0 - 6.5-7.5 HB3 LEU 79 - HD2 ARG 109 far 0 60 0 - 6.6-7.2 HG2 ARG 141 - HD2 ARG 145 far 0 54 0 - 7.6-18.2 HG2 ARG 141 - HD3 ARG 145 far 0 54 0 - 8.4-16.5 HG LEU 108 - HD2 ARG 109 far 0 60 0 - 9.0-10.2 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 - 9.9-10.6 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 3.1-4.4 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 2.1-3.6 3.6=100 HG LEU 132 - HD3 ARG 109 far 5 100 5 - 4.3-6.3 HB VAL 82 - HD3 ARG 109 far 0 98 0 - 5.8-9.1 HD2 LYS 114 - HD3 ARG 109 far 0 65 0 - 6.7-11.2 HG LEU 116 - HD3 ARG 109 far 0 78 0 - 9.6-12.2 HG2 LYS 86 - HD3 ARG 109 far 0 97 0 - 9.8-13.5 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 2.5-4.2 3.6=100 HG3 ARG 140 - HD3 ARG 109 far 0 87 0 - 7.5-11.0 HD2 LYS 86 - HD3 ARG 109 far 0 81 0 - 8.6-11.2 HB3 GLU 81 - HD3 ARG 109 far 0 100 0 - 9.7-12.9 HB2 GLU 81 - HD3 ARG 109 far 0 89 0 - 10.0-13.0 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 2.3-2.7 3.0=100 HG3 ARG 109 + HD3 ARG 109 OK 90 90 100 100 2.3-3.0 3.0=100 HB3 LEU 79 - HD3 ARG 109 far 0 95 0 - 6.1-8.0 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 2.3-3.0 3.0=100 HG2 ARG 109 + HD3 ARG 109 OK 90 90 100 100 2.3-2.7 3.0=100 HB3 LEU 79 - HD3 ARG 109 far 0 60 0 - 6.1-8.0 HB2 LEU 79 - HD3 ARG 109 far 0 89 0 - 6.3-7.9 HG LEU 108 - HD3 ARG 109 far 0 60 0 - 8.6-10.0 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 - 5.5-8.0 HA LEU 79 - HD3 ARG 109 far 0 97 0 - 5.7-8.3 HB3 PHE 106 - HD3 ARG 109 far 0 97 0 - 7.6-9.2 HA ALA 105 - HD3 ARG 109 far 0 100 0 - 8.0-9.0 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 5 assignments used, quality = 1.00: * QG2 THR 110 + HA THR 110 OK 100 100 100 100 1.9-2.2 3600=100, 7315/3.0=36...(13) HG3 LYS 114 - HA THR 110 far 0 78 0 - 4.0-5.2 QD2 LEU 69 - HA THR 110 far 0 76 0 - 6.9-7.5 HB2 LEU 116 - HA THR 110 far 0 100 0 - 8.5-9.4 QD2 LEU 116 - HA THR 110 far 0 73 0 - 9.5-10.3 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 3.6-3.6 3.6=100 H LEU 108 - HA THR 110 far 0 87 0 - 7.1-7.2 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 3.2-3.7 7374=100, 7384/3591=63...(11) 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 = 1.00: * HB2 MET 113 + HA THR 110 OK 100 100 100 100 3.0-3.3 1.8/3592=73...(9) HB3 PRO 57 - HA THR 110 far 0 97 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 3592 from cnoeabs.peaks (2.27, 3.81, 66.23 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HB3 MET 113 + HA THR 110 OK 100 100 100 100 3.2-3.9 1.8/3591=76...(10) HG2 MET 113 - HA THR 110 far 0 83 0 - 5.6-5.8 Violated in 1 structures by 0.00 A. Peak 3593 from cnoeabs.peaks (3.71, 4.11, 68.41 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 107 + HB THR 110 OK 100 100 100 100 3.2-4.0 3452=100, 10240/2.1=57...(6) HA LEU 108 - HB THR 110 far 0 97 0 - 5.6-6.1 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 1 assignment used, quality = 1.00: * H THR 110 + HB THR 110 OK 100 100 100 100 2.8-3.2 7314=100, 7315/2.1=65...(12) 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 - 8.4-9.1 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 - 4.6-5.9 QD2 LEU 69 - HB THR 110 far 0 76 0 - 6.8-7.1 HB2 LEU 116 - HB THR 110 far 0 100 0 - 9.8-10.5 QG2 VAL 53 - HB THR 110 far 0 76 0 - 9.9-11.3 QD2 LEU 116 - HB THR 110 far 0 73 0 - 10.0-10.9 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 2.0-2.4 4.6=83, 3603/2.1=78...(16) H LEU 108 - HB THR 110 far 0 87 0 - 5.7-6.3 Violated in 0 structures by 0.00 A. Peak 3599 from cnoeabs.peaks (7.82, 1.03, 21.21 ppm; 3.91 A increased from 3.29 A): 1 out of 1 assignment used, quality = 1.00: * H THR 110 + QG2 THR 110 OK 100 100 100 100 3.4-3.7 7315=100, 7314/2.1=82...(10) Violated in 0 structures by 0.00 A. Peak 3600 from cnoeabs.peaks (3.81, 1.03, 21.21 ppm; 2.76 A): 1 out of 4 assignments used, quality = 0.98: * HA THR 110 + QG2 THR 110 OK 98 100 100 98 1.9-2.2 3588=88, 3.0/7315=30...(12) HA GLN 133 - QG2 THR 110 far 0 83 0 - 8.4-9.2 HA ALA 104 - QG2 THR 110 far 0 65 0 - 8.9-9.2 HD2 PRO 118 - QG2 THR 110 far 0 90 0 - 9.7-10.0 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 2 assignments used, quality = 1.00: * HB THR 110 + QG2 THR 110 OK 100 100 100 100 2.1-2.1 2.1=100 HA ARG 145 - QG2 THR 110 far 0 85 0 - 9.4-21.4 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; 4.02 A increased from 3.78 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 111 + QG2 THR 110 OK 100 100 100 100 3.3-3.9 4.4=77, 3.6/3600=71...(15) H LEU 108 - QG2 THR 110 far 0 87 0 - 6.7-6.9 Violated in 0 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 - 7.3-7.6 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 3.0-3.0 2.9=100 QE MET 113 - HA GLN 111 far 0 100 0 - 6.2-6.9 QE MET 59 - HA GLN 111 far 0 99 0 - 6.7-7.6 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 2.4-2.5 2.9=100 HB3 LEU 69 - HA GLN 111 far 0 99 0 - 8.3-9.2 HB2 MET 59 - HA GLN 111 far 0 81 0 - 8.9-10.9 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 3.5-3.7 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 2 assignments used, quality = 1.00: * HG3 GLN 111 + HA GLN 111 OK 100 100 100 100 3.1-3.6 3.9=100 HE2 LYS 114 + HA GLN 111 OK 40 81 50 99 1.9-5.7 3.0/9339=45, 3.0/9340=42...(14) 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 3.2-3.8 7393=97, 7404/3741=53...(15) Violated in 0 structures by 0.00 A. Peak 3614 from cnoeabs.peaks (1.65, 4.64, 57.42 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 114 + HA GLN 111 OK 100 100 100 100 2.5-2.9 3741=100, 1.8/3615=75...(14) HB2 PRO 57 - HA GLN 111 far 0 100 0 - 4.8-5.9 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 4.0-4.5 3753=100, 1.8/3741=83...(12) HB3 LEU 66 - HA GLN 111 far 0 96 0 - 8.5-9.5 Violated in 1 structures by 0.00 A. Peak 3616 from cnoeabs.peaks (3.72, 2.00, 27.32 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 108 + HB2 GLN 111 OK 100 100 100 100 2.7-3.1 3474/1.8=100...(10) HA THR 107 + HB2 GLN 111 OK 97 97 100 100 5.0-5.6 ~9254=73, ~10165=72...(12) 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 2 assignments used, quality = 1.00: * HA GLN 111 + HB2 GLN 111 OK 100 100 100 100 3.0-3.0 2.9=100 HG1 THR 110 + HB2 GLN 111 OK 100 100 100 100 5.6-7.1 ~9293=71, ~9284=69...(13) 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 5 assignments used, quality = 1.00: * HB3 GLN 111 + HB2 GLN 111 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 69 - HB2 GLN 111 far 0 99 0 - 6.4-7.4 HB2 MET 59 - HB2 GLN 111 far 0 81 0 - 6.7-8.5 HB3 LYS 48 - HG3 PRO 52 far 0 74 0 - 9.0-10.6 HB2 LYS 48 - HG3 PRO 52 far 0 58 0 - 9.3-11.1 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 2.5-2.7 3.0=100 HB VAL 73 - HB2 GLN 111 far 0 97 0 - 9.7-10.4 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 2.2-2.4 3.0=100 HB2 ASN 54 + HG3 PRO 52 OK 40 56 75 96 3.8-7.7 ~10436=76, 3.5/11659=63...(9) HE2 LYS 114 + HB2 GLN 111 OK 28 81 35 100 4.8-8.7 ~9339=73, ~9340=66...(10) HE2 LYS 114 - HG3 PRO 52 far 0 79 0 - 9.0-13.1 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 4 assignments used, quality = 1.00: * HA LEU 108 + HB3 GLN 111 OK 100 100 100 100 4.3-4.7 3474=100, 10220/3.0=97...(11) HA THR 107 + HB3 GLN 111 OK 97 97 100 100 6.2-6.8 ~9254=73, ~10165=72...(10) HA ILE 136 + HG13 ILE 83 OK 50 50 100 100 5.8-6.1 10658/3.2=100...(9) HA LEU 108 - HG13 ILE 83 far 0 59 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 3628 from cnoeabs.peaks (4.64, 1.90, 27.32 ppm; 6.80 A): 1 out of 5 assignments used, quality = 1.00: * HA GLN 111 + HB3 GLN 111 OK 100 100 100 100 2.4-2.5 2.9=100 HG1 THR 110 - HB3 GLN 111 poor 20 100 20 100 6.6-8.0 ~9293=71, ~9284=69...(16) HG1 THR 110 - HG13 ILE 83 far 0 59 0 - 8.3-10.3 HA LEU 87 - HG13 ILE 83 far 0 58 0 - 8.5-9.6 HA ASN 139 - HG13 ILE 83 far 0 57 0 - 9.4-9.9 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 6 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 0 99 0 - 5.3-6.3 QE MET 113 - HG13 ILE 83 far 0 58 0 - 5.6-6.4 QE MET 113 - HB3 GLN 111 far 0 100 0 - 7.8-8.4 HB VAL 63 - HB3 GLN 111 far 0 99 0 - 9.3-10.8 QE MET 59 - HG13 ILE 83 far 0 56 0 - 9.4-10.5 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 3 assignments used, quality = 1.00: * HG2 GLN 111 + HB3 GLN 111 OK 100 100 100 100 2.2-2.4 3.0=100 HB VAL 73 - HG13 ILE 83 far 0 54 0 - 7.9-8.4 HG2 GLU 81 - HG13 ILE 83 far 0 53 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 3632 from cnoeabs.peaks (2.78, 1.90, 27.32 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLN 111 + HB3 GLN 111 OK 100 100 100 100 2.9-3.0 3.0=100 HE2 LYS 114 + HB3 GLN 111 OK 68 81 85 100 3.6-7.8 ~9339=73, ~9340=66...(8) HB3 ASN 84 - HG13 ILE 83 far 0 59 0 - 7.6-7.9 HB3 ASN 139 - HG13 ILE 83 far 0 36 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 3636 from cnoeabs.peaks (8.53, 2.13, 32.11 ppm; 5.37 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 111 + HG2 GLN 111 OK 100 100 100 100 3.6-3.8 4.7=100 H LEU 108 - HG2 GLN 111 far 4 87 5 - 5.6-6.2 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 2 assignments used, quality = 1.00: * HA GLN 111 + HG2 GLN 111 OK 100 100 100 100 3.5-3.7 3.9=100 HG1 THR 110 - HG2 GLN 111 far 0 100 0 - 5.7-7.7 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 2.5-2.7 3.0=100 QE MET 59 - HG2 GLN 111 far 0 99 0 - 4.1-5.3 QE MET 113 - HG2 GLN 111 far 0 100 0 - 8.5-9.2 HB VAL 63 - HG2 GLN 111 far 0 99 0 - 9.1-10.1 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 2.2-2.4 3.0=100 HB2 MET 59 - HG2 GLN 111 far 0 81 0 - 5.6-7.4 HB3 LEU 69 - HG2 GLN 111 far 0 99 0 - 8.4-9.4 HB ILE 101 - HG2 GLN 111 far 0 100 0 - 9.5-10.7 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 16 81 20 - 4.4-8.5 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 2.5-3.4 3.5=100 HZ PHE 23 - HG2 GLN 111 far 0 100 0 - 9.8-13.2 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 2.1-2.4 4.7=100 H LEU 108 + HG3 GLN 111 OK 86 87 100 99 4.4-5.3 4.4/9254=67, ~10220=56...(13) 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 2 assignments used, quality = 1.00: * HA GLN 111 + HG3 GLN 111 OK 100 100 100 100 3.1-3.6 3.9=100 HG1 THR 110 + HG3 GLN 111 OK 100 100 100 100 4.1-6.0 ~9284=82, 2.8/9283=60...(13) 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 3 assignments used, quality = 1.00: * HB2 GLN 111 + HG3 GLN 111 OK 100 100 100 100 2.2-2.4 3.0=100 QE MET 59 + HG3 GLN 111 OK 87 99 100 88 4.0-5.1 10409/8372=63...(6) QE MET 113 - HG3 GLN 111 far 0 100 0 - 7.3-7.9 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 2.9-3.0 3.0=100 HB2 MET 59 - HG3 GLN 111 far 0 81 0 - 6.6-8.2 HB3 LEU 69 - HG3 GLN 111 far 0 99 0 - 8.7-9.7 HB ILE 101 - HG3 GLN 111 far 0 100 0 - 9.1-10.7 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 1 assignment used, quality = 1.00: * HE21 GLN 111 + HG3 GLN 111 OK 100 100 100 100 2.1-3.5 3.5=100 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 2.8-2.9 2.9=100 H ASP 65 - HA TYR 112 far 0 100 0 - 8.9-9.8 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 2.4-2.6 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 3.0-3.0 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 2.8-3.1 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 1 assignment used, quality = 1.00: * H TYR 115 + HA TYR 112 OK 100 100 100 100 3.3-3.7 7415=100, 7433/10245=89...(10) 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 2.3-2.7 4.0=100 H ASP 65 - HB2 TYR 112 far 0 100 0 - 8.5-9.5 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 2.4-2.6 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 1 assignment used, quality = 1.00: * HB3 TYR 112 + HB2 TYR 112 OK 100 100 100 100 1.8-1.8 1.8=100 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 2.3-2.4 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 2.7-3.1 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 1 assignment used, quality = 1.00: * H TYR 112 + HB3 TYR 112 OK 100 100 100 100 2.5-2.7 4.0=100 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 3.0-3.0 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 2.3-2.8 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 2.8-2.9 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 2 assignments used, quality = 1.00: * HB2 MET 113 + HA MET 113 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 MET 46 - HA MET 113 far 0 100 0 - 9.0-11.8 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 2.6-2.7 3.0=100 HG2 MET 113 + HA MET 113 OK 83 83 100 100 2.3-2.7 3.7=100 HG2 GLU 120 - HA MET 113 far 0 63 0 - 7.0-8.9 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 2.3-2.7 3.7=100 HB3 MET 113 + HA MET 113 OK 83 83 100 100 2.6-2.7 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 2.7-2.9 3.7=100 HB3 GLU 120 - HA MET 113 far 0 76 0 - 6.2-7.2 HE2 LYS 114 - HA MET 113 far 0 97 0 - 7.5-8.8 HB3 TYR 70 - HA MET 113 far 0 83 0 - 8.6-9.5 HB3 MET 46 - HA MET 113 far 0 63 0 - 9.0-10.4 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 2 assignments used, quality = 1.00: * QE MET 113 + HA MET 113 OK 100 100 100 100 4.1-4.2 3723=100, 3724/3.0=94...(14) HB2 GLN 111 - HA MET 113 far 0 100 0 - 7.4-8.0 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 3.4-3.5 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 3 assignments used, quality = 1.00: * HA THR 110 + HB2 MET 113 OK 100 100 100 100 3.0-3.3 3591=100, 3592/1.8=99...(10) HD2 PRO 118 - HB2 MET 113 far 0 90 0 - 7.4-7.7 HA GLN 133 - HB2 MET 113 far 0 83 0 - 8.2-8.7 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 2.7-3.0 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 2 assignments used, quality = 1.00: * HA MET 113 + HB2 MET 113 OK 100 100 100 100 2.9-3.0 3.0=100 HA LYS 114 + HB2 MET 113 OK 98 100 100 98 4.0-4.3 3.0/7398=77, ~7400=46...(9) 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 3 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 2.6-2.7 3.0=100 HG2 GLU 120 - HB2 MET 113 far 0 63 0 - 9.6-11.7 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 2 assignments used, quality = 1.00: * HG2 MET 113 + HB2 MET 113 OK 100 100 100 100 2.6-2.7 3.0=100 HB3 MET 113 + HB2 MET 113 OK 83 83 100 100 1.8-1.8 1.8=100 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 3 assignments used, quality = 1.00: * HG3 MET 113 + HB2 MET 113 OK 100 100 100 100 2.9-3.0 3.0=100 HE2 LYS 114 - HB2 MET 113 far 0 97 0 - 6.2-7.7 HB3 GLU 120 - HB2 MET 113 far 0 76 0 - 9.1-10.1 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 2 assignments used, quality = 1.00: * QE MET 113 + HB2 MET 113 OK 100 100 100 100 2.1-2.5 3724=100, 3725/1.8=98...(14) HB2 GLN 111 - HB2 MET 113 far 0 100 0 - 7.0-7.8 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 3.0-3.3 7398=100, 7400/1.8=89...(16) 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 3.2-3.9 3592=100, 3591/1.8=96...(10) HA GLN 133 - HB3 MET 113 far 0 83 0 - 7.6-8.3 HD2 PRO 118 - HB3 MET 113 far 0 90 0 - 7.7-7.9 HA ALA 104 - HG2 GLN 62 far 0 30 0 - 9.2-12.0 HB2 SER 100 - HG2 GLN 62 far 0 43 0 - 9.7-13.2 HB2 SER 127 - HB3 MET 113 far 0 57 0 - 9.9-11.9 Violated in 0 structures by 0.00 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 2.2-2.4 7385=100, 7384/1.8=89...(16) Violated in 0 structures by 0.00 A. Peak 3699 from cnoeabs.peaks (4.00, 2.27, 33.22 ppm; 4.06 A): 1 out of 5 assignments used, quality = 1.00: * HA MET 113 + HB3 MET 113 OK 100 100 100 100 2.6-2.7 3.0=100 HA VAL 63 - HG2 GLN 62 far 0 30 0 - 4.5-6.4 HA LYS 114 - HB3 MET 113 far 0 100 0 - 5.4-5.7 HB THR 107 - HG2 GLN 62 far 0 43 0 - 9.8-12.2 HB3 SER 127 - HB3 MET 113 far 0 97 0 - 10.0-11.0 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 4 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 - HG2 GLN 62 far 0 29 0 - 6.2-9.7 HB3 PRO 12 - HG2 GLN 62 far 0 38 0 - 7.1-14.6 HB2 GLU 28 - HG2 GLN 62 far 0 35 0 - 9.6-14.0 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 4 assignments used, quality = 1.00: * HG3 MET 113 + HB3 MET 113 OK 100 100 100 100 2.3-2.3 3.0=100 HB2 ASN 96 - HG2 GLN 62 far 0 51 0 - 5.2-8.3 HE2 LYS 114 - HB3 MET 113 far 0 97 0 - 7.3-9.3 HB3 GLU 120 - HB3 MET 113 far 0 76 0 - 8.2-9.3 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 2.0-2.2 3725=100, 3724/1.8=96...(11) HB VAL 63 - HG2 GLN 62 far 0 57 0 - 5.3-7.7 QE MET 59 - HG2 GLN 62 far 0 56 0 - 6.0-7.7 QE MET 11 - HG2 GLN 62 far 0 52 0 - 6.6-10.9 HB2 GLN 111 - HB3 MET 113 far 0 100 0 - 6.7-7.7 QE MET 59 - HB3 MET 113 far 0 100 0 - 9.3-10.2 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 3.7-4.0 4.7=100 Violated in 0 structures by 0.00 A. Peak 3706 from cnoeabs.peaks (8.87, 2.25, 32.48 ppm; 4.54 A increased from 4.03 A): 1 out of 1 assignment used, quality = 1.00: * H MET 113 + HG2 MET 113 OK 100 100 100 100 4.4-4.5 7384/3.0=82, 7385/3.0=80...(21) Violated in 0 structures by 0.00 A. Peak 3707 from cnoeabs.peaks (4.00, 2.25, 32.48 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 113 + HG2 MET 113 OK 100 100 100 100 2.3-2.7 3.7=100 HA LYS 114 - HG2 MET 113 far 5 100 5 - 4.5-5.2 HB3 SER 127 - HG2 MET 113 far 0 97 0 - 9.4-10.6 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 2.6-2.7 3.0=100 HG2 PRO 129 - HG2 MET 113 far 0 87 0 - 9.1-9.7 HB2 MET 46 - HG2 MET 113 far 0 100 0 - 9.7-12.7 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 4 assignments used, quality = 1.00: * HG3 MET 113 + HG2 MET 113 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 120 - HG2 MET 113 far 0 76 0 - 7.1-9.0 HE2 LYS 114 - HG2 MET 113 far 0 97 0 - 8.2-9.2 HB3 MET 46 - HG2 MET 113 far 0 63 0 - 9.7-11.1 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 2 assignments used, quality = 1.00: * QE MET 113 + HG2 MET 113 OK 100 100 100 100 3.3-3.4 3.3=100 HB2 GLN 111 - HG2 MET 113 far 0 100 0 - 9.1-9.7 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 4.5-4.8 7398/3.0=95, 7400/3.0=89...(18) Violated in 0 structures by 0.00 A. Peak 3714 from cnoeabs.peaks (8.87, 2.75, 32.48 ppm; 4.52 A increased from 3.80 A): 1 out of 1 assignment used, quality = 1.00: * H MET 113 + HG3 MET 113 OK 100 100 100 100 4.1-4.4 7384/3.0=82, 7385/3.0=80...(20) Violated in 0 structures by 0.00 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 2.7-2.9 3.7=100 HA LYS 114 - HG3 MET 113 far 0 100 0 - 6.0-6.4 HB3 SER 127 - HG3 MET 113 far 0 97 0 - 8.5-9.1 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 2 assignments used, quality = 1.00: * HB2 MET 113 + HG3 MET 113 OK 100 100 100 100 2.9-3.0 3.0=100 HG2 PRO 129 - HG3 MET 113 far 0 87 0 - 9.1-10.1 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 2.3-2.3 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 - 7.5-9.9 HG2 GLU 131 - HG3 MET 113 far 0 100 0 - 8.9-9.3 HG3 PRO 129 - HG3 MET 113 far 0 99 0 - 9.4-10.4 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 2.3-2.3 3.0=100 HG2 GLU 131 - HG3 MET 113 far 0 76 0 - 8.9-9.3 HG3 PRO 129 - HG3 MET 113 far 0 96 0 - 9.4-10.4 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 2 assignments used, quality = 1.00: * QE MET 113 + HG3 MET 113 OK 100 100 100 100 2.5-2.8 3.3=100 HB2 GLN 111 - HG3 MET 113 far 0 100 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 3722 from cnoeabs.peaks (8.87, 1.99, 15.64 ppm; 4.06 A increased from 3.61 A): 1 out of 2 assignments used, quality = 1.00: * H MET 113 + QE MET 113 OK 100 100 100 100 3.7-4.0 7388=84, 7384/3724=75...(17) H ASN 84 - QE MET 113 far 0 76 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 3723 from cnoeabs.peaks (4.00, 1.99, 15.64 ppm; 4.30 A increased from 3.62 A): 1 out of 6 assignments used, quality = 1.00: * HA MET 113 + QE MET 113 OK 100 100 100 100 4.1-4.2 3686=97, 3.0/3724=89...(14) HA LYS 114 - QE MET 113 far 0 100 0 - 5.4-5.9 HB3 SER 127 - QE MET 113 far 0 97 0 - 8.7-9.2 HB3 SER 138 - QE MET 113 far 0 100 0 - 9.3-9.6 HB THR 107 - QE MET 113 far 0 87 0 - 9.3-9.7 HB2 SER 103 - QE MET 113 far 0 95 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 3724 from cnoeabs.peaks (2.19, 1.99, 15.64 ppm; 2.97 A): 1 out of 3 assignments used, quality = 0.99: * HB2 MET 113 + QE MET 113 OK 99 100 100 99 2.1-2.5 1.8/3725=72, 3.0/3727=46...(12) HG2 PRO 129 - QE MET 113 far 0 87 0 - 9.6-10.1 HB3 PRO 57 - QE MET 113 far 0 97 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 3725 from cnoeabs.peaks (2.27, 1.99, 15.64 ppm; 2.82 A): 1 out of 5 assignments used, quality = 0.97: * HB3 MET 113 + QE MET 113 OK 97 100 100 97 2.0-2.2 1.8/3724=69, 3704=43...(10) HG2 MET 113 - QE MET 113 far 0 83 0 - 3.3-3.4 HG2 GLU 131 - QE MET 113 far 0 100 0 - 8.2-8.7 HG2 GLU 120 - QE MET 113 far 0 63 0 - 8.4-10.7 HG3 PRO 129 - QE MET 113 far 0 99 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 3726 from cnoeabs.peaks (2.25, 1.99, 15.64 ppm; 2.98 A): 1 out of 4 assignments used, quality = 0.81: HB3 MET 113 + QE MET 113 OK 81 83 100 98 2.0-2.2 1.8/3724=75, 3.0/3727=46...(10) ! HG2 MET 113 - QE MET 113 far 0 100 0 - 3.3-3.4 HG2 GLU 131 - QE MET 113 far 0 76 0 - 8.2-8.7 HG3 PRO 129 - QE MET 113 far 0 96 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 3727 from cnoeabs.peaks (2.75, 1.99, 15.64 ppm; 3.17 A): 1 out of 4 assignments used, quality = 1.00: * HG3 MET 113 + QE MET 113 OK 100 100 100 100 2.5-2.8 3.3=85, 3.0/3724=57...(15) HE2 LYS 114 - QE MET 113 far 0 97 0 - 6.7-8.2 HB3 GLU 120 - QE MET 113 far 0 76 0 - 8.4-9.7 HB3 ASP 137 - QE MET 113 far 0 100 0 - 8.5-9.0 Violated in 0 structures by 0.00 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): 0 out of 1 assignment used, quality = 0.00: ! H LYS 114 - QE MET 113 far 0 100 0 - 4.7-5.0 Violated in 20 structures by 1.01 A. Peak 3730 from cnoeabs.peaks (7.38, 4.00, 58.65 ppm; 3.24 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 114 + HA LYS 114 OK 100 100 100 100 2.8-2.9 3.0=100 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 7 assignments used, quality = 1.00: * HB2 LYS 114 + HA LYS 114 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 MET 68 - HA LEU 69 far 0 69 0 - 4.3-4.5 HB VAL 71 - HA LEU 69 far 0 64 0 - 5.3-5.5 HB2 LEU 95 - HA LEU 69 far 0 64 0 - 5.6-6.0 HG2 ARG 124 - HA GLU 122 far 0 82 0 - 8.8-9.1 HG13 ILE 136 - HA LYS 114 far 0 100 0 - 9.8-10.8 HB2 PRO 57 - HA LYS 114 far 0 100 0 - 9.9-10.8 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 2.3-2.7 3.0=100 HG12 ILE 91 - HA LEU 69 far 0 65 0 - 6.2-6.6 HB3 LYS 123 - HA GLU 122 far 0 82 0 - 6.5-6.6 HB3 LEU 66 - HA LEU 69 far 0 68 0 - 7.0-7.2 HG LEU 126 - HA GLU 122 far 0 60 0 - 8.5-9.1 HB2 LYS 76 - HA LEU 69 far 0 57 0 - 9.8-10.2 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 2.6-3.6 3.6=100 QG2 VAL 82 - HA LEU 69 far 0 46 0 - 6.3-6.7 Violated in 0 structures by 0.00 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 2.2-2.9 3777=100, 7407/3.0=49...(16) QG2 THR 110 - HA LYS 114 far 0 78 0 - 5.1-5.7 HG13 ILE 91 - HA LEU 69 far 0 74 0 - 5.1-5.6 QG2 VAL 53 - HA LYS 114 far 0 100 0 - 6.1-7.3 HB2 LEU 116 - HA LEU 69 far 0 61 0 - 7.0-7.2 HB2 LEU 116 - HA LYS 114 far 0 89 0 - 7.5-7.9 QD2 LEU 26 - HA LEU 69 far 0 52 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 3736 from cnoeabs.peaks (1.41, 4.00, 58.65 ppm; 3.68 A): 1 out of 7 assignments used, quality = 0.48: HB2 LEU 69 + HA LEU 69 OK 48 48 100 100 2.7-2.8 3.0=100 ! HD2 LYS 114 - HA LYS 114 far 0 100 0 - 4.4-5.0 HG12 ILE 91 - HA LEU 69 far 0 59 0 - 6.2-6.6 HG LEU 116 - HA LEU 69 far 0 74 0 - 7.2-7.8 HG LEU 116 - HA LYS 114 far 0 100 0 - 7.4-7.8 HG2 ARG 49 - HA LYS 114 far 0 81 0 - 8.5-10.1 HB2 ARG 109 - HA LYS 114 far 0 65 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 3737 from cnoeabs.peaks (1.49, 4.00, 58.65 ppm; 3.64 A): 1 out of 7 assignments used, quality = 0.74: HB2 GLU 122 + HA GLU 122 OK 74 74 100 100 2.5-3.0 3.0=100 ! HD3 LYS 114 - HA LYS 114 far 15 100 15 - 3.8-4.5 HB2 LYS 123 - HA GLU 122 far 0 60 0 - 5.9-6.2 HB3 LEU 29 - HA LEU 69 far 0 74 0 - 8.4-9.3 HG LEU 126 - HA GLU 122 far 0 48 0 - 8.5-9.1 HG3 PRO 57 - HA LEU 69 far 0 44 0 - 9.3-9.8 HG3 PRO 57 - HA LYS 114 far 0 68 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 3738 from cnoeabs.peaks (2.76, 4.00, 58.65 ppm; 3.93 A): 0 out of 9 assignments used, quality = 0.00: ! HE2 LYS 114 - HA LYS 114 poor 20 100 20 100 4.1-5.2 3811/3.0=61, 3.7/3777=59...(15) HG3 MET 113 - HA LYS 114 far 0 97 0 - 6.0-6.4 HB3 TYR 119 - HA GLU 122 far 0 62 0 - 7.7-8.1 HG3 GLN 111 - HA LYS 114 far 0 81 0 - 8.1-8.8 HE2 LYS 76 - HA LEU 69 far 0 75 0 - 8.3-10.8 HE3 LYS 76 - HA LEU 69 far 0 75 0 - 9.2-11.1 HB3 TYR 119 - HA LYS 114 far 0 76 0 - 9.4-10.3 HB2 ASN 54 - HA LYS 114 far 0 98 0 - 9.7-13.8 HG3 GLN 111 - HA LEU 69 far 0 54 0 - 10.0-11.0 Violated in 20 structures by 0.43 A. Peak 3739 from cnoeabs.peaks (2.82, 4.00, 58.65 ppm; 4.65 A increased from 4.37 A): 1 out of 3 assignments used, quality = 1.00: * HE3 LYS 114 + HA LYS 114 OK 100 100 100 100 2.5-4.6 3821=94, 3825/3777=78...(22) HB2 ASN 128 - HA GLU 122 far 0 62 0 - 8.7-10.1 HB3 ASN 54 - HA LYS 114 far 0 97 0 - 9.6-12.6 Violated in 0 structures by 0.00 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 3.4-3.6 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 2.5-2.9 3614=99, 3615/1.8=74...(14) HG1 THR 110 - HB2 LYS 114 far 0 100 0 - 7.0-8.4 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 2.2-2.8 7404=100, 6457/1.8=62...(17) Violated in 0 structures by 0.00 A. Peak 3743 from cnoeabs.peaks (4.00, 1.65, 33.25 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 114 + HB2 LYS 114 OK 100 100 100 100 3.0-3.0 3.0=100 HA MET 113 - HB2 LYS 114 far 0 100 0 - 5.5-6.0 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 - 8.7-9.7 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): 1 out of 5 assignments used, quality = 1.00: * HG3 LYS 114 + HB2 LYS 114 OK 100 100 100 100 2.7-3.0 2.9=100 QG2 THR 110 - HB2 LYS 114 far 0 78 0 - 4.3-5.0 QG2 VAL 53 - HB2 LYS 114 far 0 100 0 - 5.4-6.9 HB2 LEU 116 - HB2 LYS 114 far 0 89 0 - 6.7-7.9 QD2 LEU 26 - HB2 LYS 114 far 0 78 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 3748 from cnoeabs.peaks (1.41, 1.65, 33.25 ppm; 3.90 A increased from 3.46 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 114 + HB2 LYS 114 OK 100 100 100 100 3.1-3.7 3.6=100 HG LEU 116 - HB2 LYS 114 far 0 100 0 - 6.2-7.1 HB2 ARG 109 - HB2 LYS 114 far 0 65 0 - 8.6-9.8 HB2 LEU 69 - HB2 LYS 114 far 0 73 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 3749 from cnoeabs.peaks (1.49, 1.65, 33.25 ppm; 3.99 A increased from 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 114 + HB2 LYS 114 OK 100 100 100 100 2.4-4.1 3.6=100 HG3 PRO 57 - HB2 LYS 114 far 0 68 0 - 6.5-7.4 Violated in 3 structures by 0.01 A. Peak 3750 from cnoeabs.peaks (2.76, 1.65, 33.25 ppm; 4.90 A): 1 out of 4 assignments used, quality = 1.00: * HE2 LYS 114 + HB2 LYS 114 OK 100 100 100 100 2.1-4.1 4.9=100 HG3 GLN 111 - HB2 LYS 114 far 0 81 0 - 5.6-6.3 HG3 MET 113 - HB2 LYS 114 far 0 97 0 - 7.5-7.9 HB2 ASN 54 - HB2 LYS 114 far 0 98 0 - 9.1-12.8 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 2.0-3.5 4.9=100 HB3 ASN 54 - HB2 LYS 114 far 0 97 0 - 8.6-11.3 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 2.3-3.1 7420=100, 7412/7404=72...(13) Violated in 0 structures by 0.00 A. Peak 3753 from cnoeabs.peaks (4.64, 1.44, 33.25 ppm; 4.45 A increased from 4.19 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 111 + HB3 LYS 114 OK 100 100 100 100 4.0-4.5 3615=100, 3741/1.8=84...(12) HG1 THR 110 - HB3 LYS 114 far 0 100 0 - 8.2-9.0 Violated in 1 structures by 0.00 A. Peak 3754 from cnoeabs.peaks (7.38, 1.44, 33.25 ppm; 3.82 A increased from 3.39 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 114 + HB3 LYS 114 OK 100 100 100 100 3.5-3.6 7405=100, 7404/1.8=94...(16) Violated in 0 structures by 0.00 A. Peak 3755 from cnoeabs.peaks (4.00, 1.44, 33.25 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 114 + HB3 LYS 114 OK 100 100 100 100 2.3-2.7 3.0=100 HA MET 113 - HB3 LYS 114 far 0 100 0 - 6.5-6.6 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 2 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 - 7.8-9.3 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 2.3-3.0 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): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 114 + HB3 LYS 114 OK 100 100 100 100 2.3-3.0 2.9=100 QG2 THR 110 - HB3 LYS 114 far 0 78 0 - 5.1-5.5 QG2 VAL 53 - HB3 LYS 114 far 0 100 0 - 5.3-6.3 HB2 LEU 116 - HB3 LYS 114 far 0 89 0 - 7.8-9.0 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 3 assignments used, quality = 1.00: * HD2 LYS 114 + HB3 LYS 114 OK 100 100 100 100 2.6-3.8 3.6=100 HG LEU 116 - HB3 LYS 114 far 0 100 0 - 7.0-8.3 HG2 ARG 49 - HB3 LYS 114 far 0 81 0 - 9.4-10.9 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 2.7-3.7 3.6=100 HG3 PRO 57 - HB3 LYS 114 far 0 68 0 - 7.4-9.0 Violated in 0 structures by 0.00 A. Peak 3762 from cnoeabs.peaks (2.76, 1.44, 33.25 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: * HE2 LYS 114 + HB3 LYS 114 OK 100 100 100 100 2.0-3.2 4.9=100 HG3 GLN 111 - HB3 LYS 114 far 8 81 10 - 7.1-7.6 HB2 ASN 54 - HB3 LYS 114 far 0 98 0 - 7.8-11.8 HG3 MET 113 - HB3 LYS 114 far 0 97 0 - 8.0-8.5 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 1.9-2.5 4.9=100 HB3 ASN 54 - HB3 LYS 114 far 0 97 0 - 7.6-10.6 Violated in 0 structures by 0.00 A. Peak 3764 from cnoeabs.peaks (8.12, 1.44, 33.25 ppm; 4.04 A increased from 3.80 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 115 + HB3 LYS 114 OK 100 100 100 100 3.2-4.2 7421=99, 7420/1.8=87...(12) Violated in 1 structures by 0.01 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 2.3-4.2 7406=100, 7407/1.8=96...(22) Violated in 0 structures by 0.00 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 2.6-3.6 3.6=100 HA MET 113 - HG2 LYS 114 far 0 100 0 - 5.1-7.2 HB THR 107 - HG2 LYS 114 far 0 87 0 - 9.2-11.6 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 - 7.1-9.7 HG13 ILE 136 - HG2 LYS 114 far 0 100 0 - 8.6-10.8 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 1 assignment used, quality = 1.00: * HB3 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.3-3.0 2.9=100 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 4 assignments used, quality = 1.00: * HG3 LYS 114 + HG2 LYS 114 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 110 - HG2 LYS 114 far 12 78 15 - 2.7-4.2 QG2 VAL 53 - HG2 LYS 114 far 0 100 0 - 7.3-8.5 HB2 LEU 116 - HG2 LYS 114 far 0 89 0 - 7.8-9.5 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 3 assignments used, quality = 1.00: * HD2 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.2-2.6 2.9=100 HB2 ARG 109 - HG2 LYS 114 far 0 65 0 - 7.3-9.8 HG LEU 116 - HG2 LYS 114 far 0 100 0 - 7.9-9.1 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 2.3-3.0 2.9=100 HG3 PRO 57 - HG2 LYS 114 far 0 68 0 - 7.2-9.7 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 4 assignments used, quality = 1.00: * HE2 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.7-4.0 3.7=100 HG3 GLN 111 - HG2 LYS 114 far 0 81 0 - 4.7-7.7 HG3 MET 113 - HG2 LYS 114 far 0 97 0 - 5.9-8.5 HB2 ASN 54 - HG2 LYS 114 far 0 98 0 - 9.9-14.7 Violated in 3 structures by 0.01 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 2.5-3.7 3.7=100 HB3 ASN 54 - HG2 LYS 114 far 0 97 0 - 8.4-13.1 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 2.7-4.2 7407=100, 7404/2.9=81...(17) Violated in 1 structures by 0.01 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 2.2-2.9 3735=98, 3.0/7407=48...(17) HA MET 113 - HG3 LYS 114 far 0 100 0 - 5.2-6.7 Violated in 0 structures by 0.00 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 2.7-3.0 2.9=100 HB2 PRO 57 - HG3 LYS 114 far 0 100 0 - 8.7-10.1 HG13 ILE 136 - HG3 LYS 114 far 0 100 0 - 8.9-10.1 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 1 assignment used, quality = 1.00: * HB3 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.3-3.0 2.9=100 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 3 assignments used, quality = 1.00: * HD2 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 ARG 109 - HG3 LYS 114 far 0 65 0 - 8.2-9.6 HG LEU 116 - HG3 LYS 114 far 0 100 0 - 8.6-9.5 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 2.2-3.0 2.9=100 HG3 PRO 57 - HG3 LYS 114 far 0 68 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 3784 from cnoeabs.peaks (2.76, 1.05, 24.49 ppm; 3.94 A increased from 3.50 A): 1 out of 4 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 0 97 0 - 6.1-7.7 HG3 GLN 111 - HG3 LYS 114 far 0 81 0 - 6.4-8.1 HB2 ASN 54 - HG3 LYS 114 far 0 98 0 - 10.0-14.3 Violated in 1 structures by 0.00 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 2.6-3.6 3.7=100 HB3 ASN 54 - HG3 LYS 114 far 0 97 0 - 9.0-13.1 Violated in 0 structures by 0.00 A. Peak 3787 from cnoeabs.peaks (7.38, 1.41, 29.25 ppm; 5.15 A increased from 4.85 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 114 + HD2 LYS 114 OK 100 100 100 100 4.6-5.0 7407/2.9=94, 7404/3.6=92...(26) Violated in 0 structures by 0.00 A. Peak 3788 from cnoeabs.peaks (4.00, 1.41, 29.25 ppm; 4.88 A increased from 4.11 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 114 + HD2 LYS 114 OK 100 100 100 100 4.4-5.0 4.8=100 HA MET 113 - HD2 LYS 114 far 0 100 0 - 7.5-8.3 HB THR 107 - HD2 LYS 114 far 0 87 0 - 9.2-10.5 Violated in 2 structures by 0.00 A. Peak 3789 from cnoeabs.peaks (1.65, 1.41, 29.25 ppm; 3.75 A increased from 3.34 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 114 + HD2 LYS 114 OK 100 100 100 100 3.1-3.7 3.6=100 HB2 PRO 57 - HD2 LYS 114 far 0 100 0 - 6.8-8.7 HG13 ILE 136 - HD2 LYS 114 far 0 100 0 - 9.4-11.6 Violated in 0 structures by 0.00 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 2.6-3.8 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 2.2-2.6 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 50 78 85 76 2.0-4.0 9290=39, 10638/1.8=33...(7) QG2 VAL 53 - HD2 LYS 114 far 0 100 0 - 7.7-9.2 HB2 LEU 116 - HD2 LYS 114 far 0 89 0 - 9.9-10.9 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 - 7.2-9.3 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 - 4.9-6.7 HG3 MET 113 - HD2 LYS 114 far 0 97 0 - 8.1-9.6 HB2 ASN 54 - HD2 LYS 114 far 0 98 0 - 8.9-14.1 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 2.6-3.0 3.0=100 HB3 ASN 54 - HD2 LYS 114 far 0 97 0 - 7.8-12.6 Violated in 0 structures by 0.00 A. Peak 3798 from cnoeabs.peaks (7.38, 1.49, 29.25 ppm; 5.49 A increased from 4.88 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 114 + HD3 LYS 114 OK 100 100 100 100 3.5-5.3 7407/2.9=97, 7404/3.6=96...(24) H ARG 49 - HB2 GLU 122 far 0 61 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 3799 from cnoeabs.peaks (4.00, 1.49, 29.25 ppm; 3.96 A): 2 out of 5 assignments used, quality = 0.90: * HA LYS 114 + HD3 LYS 114 OK 75 100 75 100 3.8-4.5 3737=77, 3777/2.9=72...(27) HA GLU 122 + HB2 GLU 122 OK 61 61 100 100 2.5-3.0 3.0=100 HA LYS 123 - HB2 GLU 122 poor 13 44 30 - 3.8-5.6 HA MET 113 - HD3 LYS 114 far 0 100 0 - 6.4-8.2 HB THR 107 - HD3 LYS 114 far 0 87 0 - 8.5-12.0 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 2.4-4.1 3.6=100 HB2 PRO 57 - HD3 LYS 114 far 10 100 10 - 6.6-9.7 HG2 ARG 124 - HB2 GLU 122 far 0 54 0 - 8.4-10.0 HG13 ILE 136 - HD3 LYS 114 far 0 100 0 - 8.7-11.7 HD3 LYS 48 - HB2 GLU 122 far 0 41 0 - 9.1-11.7 HD2 LYS 48 - HB2 GLU 122 far 0 51 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 3801 from cnoeabs.peaks (1.44, 1.49, 29.25 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 114 + HD3 LYS 114 OK 100 100 100 100 2.7-3.7 3.6=100 HB3 LYS 123 - HB2 GLU 122 far 0 54 0 - 5.0-7.0 HG LEU 126 - HB2 GLU 122 far 0 38 0 - 9.3-10.2 Violated in 0 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 2.3-3.0 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 4 assignments used, quality = 1.00: * HG3 LYS 114 + HD3 LYS 114 OK 100 100 100 100 2.2-3.0 2.9=100 QG2 THR 110 + HD3 LYS 114 OK 20 78 35 74 2.1-4.0 10638=34, 9290/1.8=33...(7) QG2 VAL 53 - HD3 LYS 114 far 0 100 0 - 7.5-8.9 HB2 LEU 116 - HD3 LYS 114 far 0 89 0 - 8.7-11.3 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 HB2 ARG 109 - HD3 LYS 114 far 0 65 0 - 6.9-10.8 HG2 ARG 49 - HB2 GLU 122 far 0 42 0 - 8.3-11.4 HG LEU 116 - HD3 LYS 114 far 0 100 0 - 8.3-10.7 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 5 assignments used, quality = 1.00: * HE2 LYS 114 + HD3 LYS 114 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLN 111 - HD3 LYS 114 far 0 81 0 - 4.5-7.8 HB3 TYR 119 - HB2 GLU 122 far 0 39 0 - 5.0-6.7 HG3 MET 113 - HD3 LYS 114 far 0 97 0 - 7.3-9.3 HB2 ASN 54 - HD3 LYS 114 far 0 98 0 - 8.5-14.4 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 2.4-3.0 3.0=100 HB3 ASN 54 - HD3 LYS 114 far 0 97 0 - 8.2-13.0 HB3 ASP 41 - HB2 GLU 122 far 0 42 0 - 9.6-12.0 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 = 0.80: H ASP 41 + HB2 ASP 41 OK 73 73 100 100 2.2-2.5 3.8=100 * H LYS 114 + HE2 LYS 114 OK 25 100 25 100 4.2-5.8 7404/3811=68...(18) H GLY 77 - HE3 LYS 76 far 0 67 0 - 5.3-7.4 H GLY 77 - HE2 LYS 76 far 0 68 0 - 6.8-7.3 Violated in 0 structures by 0.00 A. Peak 3810 from cnoeabs.peaks (4.00, 2.76, 42.01 ppm; 4.92 A increased from 4.63 A): 2 out of 11 assignments used, quality = 1.00: * HA LYS 114 + HE2 LYS 114 OK 100 100 100 100 4.1-5.2 3738=100, 3739/1.8=86...(15) HA GLU 37 + HB2 ASP 41 OK 34 52 100 65 3.9-4.9 6289/3.8=43, 4.9/796=30...(4) HA GLU 75 - HE3 LYS 76 far 0 74 0 - 6.8-8.5 HA GLU 75 - HE2 LYS 76 far 0 75 0 - 7.0-8.1 HA MET 113 - HE2 LYS 114 far 0 100 0 - 7.5-8.8 HA GLU 81 - HE3 LYS 76 far 0 69 0 - 8.0-11.1 HA LEU 69 - HE2 LYS 76 far 0 97 0 - 8.3-10.8 HB THR 107 - HE2 LYS 114 far 0 87 0 - 9.0-12.6 HA LEU 69 - HE3 LYS 76 far 0 96 0 - 9.2-11.1 HA GLU 81 - HE2 LYS 76 far 0 70 0 - 9.5-11.1 HA LYS 123 - HB2 ASP 41 far 0 55 0 - 9.8-12.1 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 12 assignments used, quality = 1.00: * HB2 LYS 114 + HE2 LYS 114 OK 100 100 100 100 2.1-4.1 3822/1.8=79, 3.0/3738=69...(19) HB2 PRO 57 - HE2 LYS 114 far 0 100 0 - 5.2-9.1 HG2 ARG 89 - HE3 LYS 76 far 0 85 0 - 5.8-9.7 HG2 ARG 89 - HE2 LYS 76 far 0 86 0 - 5.8-9.3 HD2 LYS 93 - HE2 LYS 76 far 0 60 0 - 8.5-10.2 HD2 LYS 48 - HB2 ASP 41 far 0 64 0 - 8.6-11.3 HD2 LYS 93 - HE3 LYS 76 far 0 59 0 - 8.7-11.8 HD3 LYS 48 - HB2 ASP 41 far 0 52 0 - 8.8-10.1 HB VAL 71 - HE2 LYS 76 far 0 86 0 - 8.8-11.2 HB2 MET 68 - HE2 LYS 76 far 0 91 0 - 9.2-12.1 HD3 LYS 93 - HE2 LYS 76 far 0 97 0 - 9.7-11.8 HD3 LYS 93 - HE3 LYS 76 far 0 96 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 3813 from cnoeabs.peaks (0.45, 2.76, 42.01 ppm; 3.99 A increased from 3.19 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 114 + HE2 LYS 114 OK 100 100 100 100 2.7-4.0 3.7=100 QG2 VAL 82 - HE3 LYS 76 poor 16 64 25 - 4.2-5.7 QG2 VAL 82 - HE2 LYS 76 far 7 65 10 - 4.3-5.2 Violated in 3 structures by 0.00 A. Peak 3814 from cnoeabs.peaks (1.05, 2.76, 42.01 ppm; 3.91 A increased from 3.13 A): 1 out of 9 assignments used, quality = 1.00: * HG3 LYS 114 + HE2 LYS 114 OK 100 100 100 100 2.6-4.0 3.7=100 QG2 THR 110 - HE2 LYS 114 poor 16 78 20 - 3.5-5.6 HG13 ILE 91 - HE3 LYS 76 far 0 95 0 - 5.5-7.5 HG13 ILE 91 - HE2 LYS 76 far 0 96 0 - 5.6-7.1 QG2 VAL 53 - HE2 LYS 114 far 0 100 0 - 5.8-7.9 QG2 VAL 53 - HB2 ASP 41 far 0 75 0 - 8.3-10.2 HB2 LEU 116 - HE2 LYS 114 far 0 89 0 - 8.6-10.9 HG2 ARG 35 - HB2 ASP 41 far 0 61 0 - 9.6-10.9 QD2 LEU 26 - HE2 LYS 114 far 0 78 0 - 9.8-12.4 Violated in 1 structures by 0.00 A. Peak 3815 from cnoeabs.peaks (1.41, 2.76, 42.01 ppm; 3.00 A): 1 out of 8 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 - HE3 LYS 76 far 0 80 0 - 4.5-6.7 HG12 ILE 91 - HE2 LYS 76 far 0 81 0 - 4.7-6.2 HG2 LYS 36 - HB2 ASP 41 far 0 74 0 - 7.0-9.6 HG LEU 116 - HE2 LYS 114 far 0 100 0 - 7.9-10.0 HB2 ARG 109 - HE2 LYS 114 far 0 65 0 - 8.5-12.9 HG3 LYS 93 - HE2 LYS 76 far 0 95 0 - 8.6-10.2 HG3 LYS 93 - HE3 LYS 76 far 0 94 0 - 9.1-11.8 Violated in 0 structures by 0.00 A. Peak 3816 from cnoeabs.peaks (1.49, 2.76, 42.01 ppm; 3.39 A): 1 out of 6 assignments used, quality = 1.00: * HD3 LYS 114 + HE2 LYS 114 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 PRO 57 - HE2 LYS 114 far 0 68 0 - 5.3-9.2 HG3 LYS 85 - HE3 LYS 76 far 0 57 0 - 5.3-8.1 HG3 LYS 85 - HE2 LYS 76 far 0 57 0 - 6.5-8.5 HB2 LYS 123 - HB2 ASP 41 far 0 48 0 - 8.8-10.8 HG3 LYS 86 - HE3 LYS 76 far 0 67 0 - 9.3-11.6 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 - 5.6-6.2 HB3 ASN 54 - HE2 LYS 114 far 0 97 0 - 6.2-11.0 Violated in 0 structures by 0.00 A. Peak 3820 from cnoeabs.peaks (7.38, 2.82, 42.01 ppm; 4.93 A increased from 4.15 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 114 + HE3 LYS 114 OK 100 100 100 100 4.3-4.9 7407/3825=81...(17) Violated in 0 structures by 0.00 A. Peak 3821 from cnoeabs.peaks (4.00, 2.82, 42.01 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 114 + HE3 LYS 114 OK 100 100 100 100 2.5-4.6 3739=100, 3738/1.8=95...(22) HA MET 113 - HE3 LYS 114 far 0 100 0 - 7.2-8.1 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 2 assignments used, quality = 1.00: * HB2 LYS 114 + HE3 LYS 114 OK 100 100 100 100 2.0-3.5 3811/1.8=96, 4.9=88...(19) HB2 PRO 57 - HE3 LYS 114 far 0 100 0 - 6.3-9.9 Violated in 0 structures by 0.00 A. Peak 3824 from cnoeabs.peaks (0.45, 2.82, 42.01 ppm; 3.68 A increased from 3.27 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + HE3 LYS 114 OK 100 100 100 100 2.5-3.7 3.7=100 Violated in 0 structures by 0.00 A. Peak 3825 from cnoeabs.peaks (1.05, 2.82, 42.01 ppm; 3.61 A increased from 3.21 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 114 + HE3 LYS 114 OK 100 100 100 100 2.6-3.6 3.7=95, 1.8/3824=72...(13) QG2 THR 110 - HE3 LYS 114 far 0 78 0 - 4.1-5.4 QG2 VAL 53 - HE3 LYS 114 far 0 100 0 - 5.9-7.0 HB2 LEU 116 - HE3 LYS 114 far 0 89 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 3826 from cnoeabs.peaks (1.41, 2.82, 42.01 ppm; 3.02 A increased from 2.85 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 114 + HE3 LYS 114 OK 100 100 100 100 2.6-3.0 3.0=100 HG LEU 116 - HE3 LYS 114 far 0 100 0 - 7.8-9.3 HB2 ARG 109 - HE3 LYS 114 far 0 65 0 - 9.6-12.1 HG2 ARG 49 - HE3 LYS 114 far 0 81 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 3827 from cnoeabs.peaks (1.49, 2.82, 42.01 ppm; 3.07 A increased from 2.89 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 114 + HE3 LYS 114 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 PRO 57 - HE3 LYS 114 far 0 68 0 - 6.1-9.9 Violated in 0 structures by 0.00 A. Peak 3828 from cnoeabs.peaks (2.76, 2.82, 42.01 ppm; 2.50 A): 1 out of 4 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 0 81 0 - 5.2-8.7 HB2 ASN 54 - HE3 LYS 114 far 0 98 0 - 7.9-11.8 HG3 MET 113 - HE3 LYS 114 far 0 97 0 - 8.4-10.0 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 2.5-3.0 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 37 56 80 83 4.5-5.2 4.2/10488=69...(7) HB2 PHE 43 - HA TYR 115 far 0 99 0 - 8.7-9.9 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 3.1-3.3 3.7=99, 7431/3.0=63...(13) 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 2.6-3.7 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 2.5-3.0 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 far 0 57 0 - 6.4-7.5 HB2 PHE 43 - HB2 TYR 115 far 0 100 0 - 8.2-10.3 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 2.3-2.7 2.5=100 H PHE 67 - HB2 TYR 115 far 0 92 0 - 7.6-8.3 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 5 assignments used, quality = 1.00: * H TYR 115 + HB3 TYR 115 OK 100 100 100 100 2.5-3.8 4.0=100 H ASP 16 + HB3 ASP 16 OK 65 65 100 100 2.4-4.1 4.0=100 H HIS 14 + HB3 ASP 13 OK 52 78 70 95 2.7-4.6 4.5=77, 117/1.8=51, 4.6/6012=51 H ASP 16 - HB3 ASP 13 far 6 65 10 - 2.7-10.2 H HIS 14 - HB3 ASP 16 far 0 78 0 - 5.2-10.6 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 2.4-3.0 3.0=100 HA HIS 14 - HB3 ASP 13 far 0 94 0 - 4.6-6.2 HA ASP 13 - HB3 ASP 16 far 0 70 0 - 5.3-11.6 HA HIS 14 - HB3 ASP 16 far 0 94 0 - 5.8-8.6 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 7 assignments used, quality = 1.00: * HB2 TYR 115 + HB3 TYR 115 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 HIS 14 - HB3 ASP 13 far 9 60 15 - 3.9-7.8 HE3 LYS 61 - HB3 ASP 13 far 4 82 5 - 3.3-8.4 HE2 LYS 61 - HB3 ASP 13 far 4 82 5 - 3.7-8.8 HB2 HIS 14 - HB3 ASP 16 far 0 60 0 - 4.8-9.4 HE3 LYS 61 - HB3 ASP 16 far 0 82 0 - 9.1-16.3 HE2 LYS 61 - HB3 ASP 16 far 0 82 0 - 9.9-16.6 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 4 assignments used, quality = 1.00: * QD TYR 115 + HB3 TYR 115 OK 100 100 100 100 2.3-2.7 2.5=100 HZ2 TRP 17 - HB3 ASP 13 far 4 72 5 - 3.6-7.6 HZ2 TRP 17 - HB3 ASP 16 far 0 72 0 - 6.3-11.0 H PHE 67 - HB3 TYR 115 far 0 92 0 - 7.8-9.0 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 2 assignments used, quality = 1.00: * H LEU 116 + HB3 TYR 115 OK 100 100 100 100 2.2-3.6 4.7=79, 7433/7430=68...(12) H TYR 117 - HB3 TYR 115 far 0 81 0 - 5.3-5.8 Violated in 0 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): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 116 + HA LEU 116 OK 100 100 100 100 2.3-2.4 3.0=100 QD2 LEU 66 + HA LEU 116 OK 87 97 90 99 5.2-7.1 9900/3.9=93, ~10294=67...(5) QD2 LEU 39 - HA LEU 116 far 0 97 0 - 6.9-7.4 QD1 ILE 83 - HA LEU 116 far 0 100 0 - 9.3-9.8 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 2.6-2.8 3.9=100 H TYR 117 + HB2 LEU 116 OK 81 81 100 100 4.3-4.4 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 3.0-3.0 3.0=100 HA TYR 117 + HB2 LEU 116 OK 83 83 100 100 4.6-4.7 ~7454=56, ~7453=44...(21) 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 - 5.3-6.3 QD2 LEU 39 - HB2 LEU 116 far 0 97 0 - 7.3-7.7 QD1 ILE 83 - HB2 LEU 116 far 0 100 0 - 7.6-8.2 Violated in 0 structures by 0.00 A. Peak 3866 from cnoeabs.peaks (1.40, 1.04, 44.17 ppm; 4.88 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 116 + HB2 LEU 116 OK 100 100 100 100 2.5-2.6 3.0=100 HB2 LEU 69 - HB2 LEU 116 far 0 85 0 - 5.8-6.3 HB2 ARG 109 - HB2 LEU 116 far 0 78 0 - 9.4-10.3 HD2 LYS 114 - HB2 LEU 116 far 0 100 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 3867 from cnoeabs.peaks (0.99, 1.04, 44.17 ppm; 3.44 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 116 + HB2 LEU 116 OK 100 100 100 100 2.2-2.3 3.1=100 QD2 LEU 116 + HB2 LEU 116 OK 85 85 100 100 3.2-3.2 3.2=100 QD2 LEU 69 - HB2 LEU 116 far 0 83 0 - 3.9-4.5 QD1 LEU 29 - HB2 LEU 116 far 0 63 0 - 8.8-9.5 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 2 assignments used, quality = 1.00: * H TYR 117 + HB2 LEU 116 OK 100 100 100 100 4.3-4.4 4.5=100 H LEU 116 + HB2 LEU 116 OK 81 81 100 100 2.6-2.8 3.9=100 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 3.6-3.7 3.9=100 H TYR 117 + HB3 LEU 116 OK 81 81 100 100 4.0-4.4 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 2.3-2.4 3.0=100 HA TYR 117 + HB3 LEU 116 OK 83 83 100 100 4.8-5.0 ~7454=56, ~7453=44...(21) 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 5 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 2.1-2.4 3.2=100 QD2 LEU 69 - HB3 LEU 116 far 0 63 0 - 5.0-5.7 QG2 VAL 53 - HB3 LEU 116 far 0 87 0 - 6.8-7.7 HG13 ILE 91 - HB3 LEU 116 far 0 96 0 - 9.9-10.5 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 2 assignments used, quality = 1.00: * HG LEU 116 + HB3 LEU 116 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 69 - HB3 LEU 116 far 0 85 0 - 6.4-6.9 Violated in 0 structures by 0.00 A. Peak 3875 from cnoeabs.peaks (0.99, 0.68, 44.17 ppm; 4.11 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 116 + HB3 LEU 116 OK 100 100 100 100 2.3-2.5 3.1=100 QD2 LEU 116 + HB3 LEU 116 OK 85 85 100 100 2.1-2.4 3.2=100 QD2 LEU 69 - HB3 LEU 116 far 0 83 0 - 5.0-5.7 QD1 LEU 29 - HB3 LEU 116 far 0 63 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 3876 from cnoeabs.peaks (1.01, 0.68, 44.17 ppm; 4.23 A): 3 out of 4 assignments used, quality = 1.00: * QD2 LEU 116 + HB3 LEU 116 OK 100 100 100 100 2.1-2.4 3.2=100 QD1 LEU 116 + HB3 LEU 116 OK 85 85 100 100 2.3-2.5 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 far 0 100 0 - 5.0-5.7 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 4.0-4.4 4.5=100 H LEU 116 + HB3 LEU 116 OK 81 81 100 100 3.6-3.7 3.9=100 H GLU 75 - HB3 LEU 116 far 0 97 0 - 9.8-10.2 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 2.1-2.4 4.9=100 H TYR 117 + HG LEU 116 OK 80 81 100 99 5.0-5.2 4.5/7444=72, 7454/2.1=60...(11) H TYR 117 - HG2 ARG 49 far 0 51 0 - 7.5-8.7 H LEU 116 - HG2 ARG 49 far 0 72 0 - 9.8-10.8 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 3.1-3.3 3.6=100 HA TYR 117 + HG LEU 116 OK 83 83 100 100 6.4-6.6 ~7454=78, 2.9/7453=76...(16) HA THR 51 + HG2 ARG 49 OK 70 70 100 100 4.6-6.4 ~8226=87, ~8226=85...(22) HA LEU 116 - HG2 ARG 49 far 0 72 0 - 8.7-9.9 HA TYR 117 - HG2 ARG 49 far 0 53 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 3880 from cnoeabs.peaks (1.04, 1.40, 26.69 ppm; 3.68 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LEU 116 + HG LEU 116 OK 100 100 100 100 2.5-2.6 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 poor 16 63 25 - 3.8-4.4 QG2 VAL 53 - HG LEU 116 far 0 87 0 - 4.8-6.0 QG2 VAL 53 - HG2 ARG 49 far 0 56 0 - 6.6-7.3 HG3 LYS 114 - HG LEU 116 far 0 89 0 - 8.6-9.5 QD2 LEU 116 - HG2 ARG 49 far 0 36 0 - 8.8-9.7 QG2 THR 110 - HG LEU 116 far 0 100 0 - 9.2-9.6 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 3.0-3.0 3.0=100 QD2 LEU 66 + HG LEU 116 OK 88 97 90 100 3.1-4.6 9900/2.1=78, ~9393=49...(22) QD2 LEU 39 - HG LEU 116 far 0 97 0 - 5.6-6.0 QD1 ILE 83 - HG LEU 116 far 0 100 0 - 9.3-10.2 QD2 LEU 66 - HG2 ARG 49 far 0 67 0 - 9.9-12.7 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): 2 out of 6 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 far 0 83 0 - 3.8-4.4 QD1 LEU 29 - HG LEU 116 far 0 63 0 - 7.5-8.1 QD2 LEU 116 - HG2 ARG 49 far 0 55 0 - 8.8-9.7 HB2 LEU 39 - HG LEU 116 far 0 98 0 - 10.0-10.6 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 7 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 HB2 LEU 116 + HG LEU 116 OK 60 60 100 100 2.5-2.6 3.0=100 QD2 LEU 69 + HG LEU 116 OK 30 100 30 99 3.8-4.4 ~10296=36, ~10228=35...(26) QD2 LEU 116 - HG2 ARG 49 far 0 72 0 - 8.8-9.7 QG2 THR 110 - HG LEU 116 far 0 73 0 - 9.2-9.6 HB2 LEU 39 - HG LEU 116 far 0 63 0 - 10.0-10.6 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 5.0-5.2 7454/2.1=83, 4.5/7444=71...(11) H LEU 116 + HG LEU 116 OK 81 81 100 100 2.1-2.4 4.9=100 H TYR 117 - HG2 ARG 49 far 0 72 0 - 7.5-8.7 H LEU 116 - HG2 ARG 49 far 0 51 0 - 9.8-10.8 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 3.3-3.7 4.6=100 H TYR 117 + QD1 LEU 116 OK 80 81 100 99 5.6-5.7 7454/2.1=69, 7453/2.1=50...(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 3.9-4.0 4.0=100 HA TYR 117 + QD1 LEU 116 OK 83 83 100 100 6.1-6.2 ~7454=68, ~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 2.2-2.3 3.1=100 QD2 LEU 69 + QD1 LEU 116 OK 63 63 100 100 2.1-2.8 2.1/10296=69...(26) QD2 LEU 116 + QD1 LEU 116 OK 60 60 100 100 2.0-2.1 2.1=100 QG2 VAL 53 - QD1 LEU 116 far 0 87 0 - 5.4-6.5 HG13 ILE 91 - QD1 LEU 116 far 0 96 0 - 7.1-7.6 QG2 THR 110 - QD1 LEU 116 far 0 100 0 - 8.3-8.9 HG3 LYS 114 - QD1 LEU 116 far 0 89 0 - 8.4-9.7 Violated in 0 structures by 0.00 A. Peak 3889 from cnoeabs.peaks (0.68, 0.99, 27.97 ppm; 3.53 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 116 + QD1 LEU 116 OK 100 100 100 100 2.3-2.5 3.1=100 QD2 LEU 66 + QD1 LEU 116 OK 78 97 80 100 3.3-4.1 2.1/9393=73, 9900/2.1=69...(23) QD2 LEU 39 - QD1 LEU 116 far 0 97 0 - 4.4-4.8 QD1 ILE 83 - QD1 LEU 116 far 0 100 0 - 7.6-8.1 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 7 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 83 85 100 98 3.0-3.2 3.2/10296=38...(25) HB3 LEU 39 - QD1 LEU 116 far 0 68 0 - 7.4-8.0 HG12 ILE 91 - QD1 LEU 116 far 0 76 0 - 8.5-8.9 HB2 ARG 109 - QD1 LEU 116 far 0 78 0 - 8.6-9.5 HD2 LYS 114 - QD1 LEU 116 far 0 100 0 - 9.0-10.2 HB2 ARG 35 - QD1 LEU 116 far 0 100 0 - 9.9-10.9 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): 1 out of 3 assignments used, quality = 0.81: H LEU 116 + QD1 LEU 116 OK 81 81 100 100 3.3-3.7 4.6=100 ! H TYR 117 - QD1 LEU 116 far 5 100 5 - 5.6-5.7 H GLU 75 - QD1 LEU 116 far 0 97 0 - 7.7-8.5 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 3.1-3.5 7444/2.1=85, 5.0=71...(17) H TYR 117 + QD2 LEU 116 OK 77 81 100 95 4.2-4.6 7454=38, 4.5/3897=32...(15) 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 2 assignments used, quality = 1.00: * HA LEU 116 + QD2 LEU 116 OK 100 100 100 100 2.1-2.5 3.9=100 HA TYR 117 + QD2 LEU 116 OK 83 83 100 100 5.8-6.0 2.9/7454=69...(15) 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): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 116 + QD2 LEU 116 OK 99 100 100 99 2.1-2.4 3.2=99 QD2 LEU 66 + QD2 LEU 116 OK 87 97 90 100 2.8-4.5 9900=42, 8405/9392=38...(31) QD2 LEU 39 - QD2 LEU 116 far 0 97 0 - 3.7-3.9 QD1 ILE 83 - QD2 LEU 116 far 0 100 0 - 9.0-9.4 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 6 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 - 5.1-5.3 HB3 LEU 39 - QD2 LEU 116 far 0 68 0 - 6.0-6.6 HG2 ARG 49 - QD2 LEU 116 far 0 90 0 - 8.8-9.7 HD2 LYS 114 - QD2 LEU 116 far 0 100 0 - 9.3-10.5 HB2 ARG 35 - QD2 LEU 116 far 0 100 0 - 9.8-10.3 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 4.2-4.6 7454=61, 9386/9377=38...(15) H LEU 116 + QD2 LEU 116 OK 81 81 100 100 3.1-3.5 5.0=81, 7444/2.1=64...(17) H GLU 75 - QD2 LEU 116 far 0 97 0 - 9.3-9.9 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 2.5-2.8 3.9=100 H LEU 116 + HB2 TYR 117 OK 52 81 70 93 5.0-5.4 3914/1.8=34...(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 3 assignments used, quality = 1.00: * HA TYR 117 + HB2 TYR 117 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 116 + HB2 TYR 117 OK 78 83 100 95 4.8-5.1 2.9/9380=38, 3915/1.8=36...(9) HA THR 51 - HB2 TYR 117 far 0 68 0 - 9.1-10.4 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 2 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 - 7.7-9.0 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 2.3-2.5 2.7=100 QE PHE 45 - HB2 TYR 117 far 0 85 0 - 5.6-6.0 QE TYR 115 - HB2 TYR 117 far 0 87 0 - 8.3-8.8 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 2.9-3.4 3.9=100 H LEU 116 + HB3 TYR 117 OK 73 81 100 90 4.4-4.9 3908/1.8=27...(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 2 assignments used, quality = 1.00: * HA TYR 117 + HB3 TYR 117 OK 100 100 100 100 2.4-2.5 3.0=100 HA LEU 116 + HB3 TYR 117 OK 80 83 100 97 4.9-5.2 2.9/3914=39, 3909/1.8=39...(11) 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 1 assignment used, quality = 1.00: * HB2 TYR 117 + HB3 TYR 117 OK 100 100 100 100 1.8-1.8 1.8=100 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 2.6-2.7 2.7=100 QE PHE 45 - HB3 TYR 117 far 0 85 0 - 7.0-7.5 QE TYR 115 - HB3 TYR 117 far 0 87 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 3927 from cnoeabs.peaks (2.09, 3.83, 49.98 ppm; 4.97 A): 1 out of 5 assignments used, quality = 1.00: * HG2 PRO 118 + HD2 PRO 118 OK 100 100 100 100 2.3-2.3 2.3=100 HD2 ARG 49 - HD2 PRO 118 far 5 90 5 - 5.1-7.4 HG2 GLU 122 - HD2 PRO 118 far 0 98 0 - 7.8-10.2 HB2 PRO 129 - HD2 PRO 118 far 0 97 0 - 9.7-10.4 HB VAL 53 - HD2 PRO 118 far 0 97 0 - 9.8-10.6 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 1 assignment used, quality = 1.00: * HG3 PRO 118 + HD2 PRO 118 OK 100 100 100 100 2.7-2.7 2.3=100 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 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 3934 from cnoeabs.peaks (2.42, 4.06, 49.98 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HB3 PRO 118 + HD3 PRO 118 OK 100 100 100 100 3.0-3.0 3.0=100 QE MET 46 + HD3 PRO 118 OK 98 100 100 98 4.8-5.6 10478/4.8=77...(8) HG2 MET 46 - HD3 PRO 118 far 0 57 0 - 7.5-8.4 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 4 assignments used, quality = 1.00: * HG2 PRO 118 + HD3 PRO 118 OK 100 100 100 100 3.0-3.0 2.3=100 HD2 ARG 49 + HD3 PRO 118 OK 50 90 55 100 4.6-7.1 ~10983=70, ~11511=60...(16) HG2 GLU 122 - HD3 PRO 118 far 0 98 0 - 8.0-10.5 HB2 PRO 129 - HD3 PRO 118 far 0 97 0 - 8.3-9.1 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 2.3-2.3 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 3 assignments used, quality = 1.00: * HD2 PRO 118 + HD3 PRO 118 OK 100 100 100 100 1.8-1.8 1.8=100 HA THR 110 - HD3 PRO 118 far 0 90 0 - 9.7-10.1 HA3 GLY 50 - HD3 PRO 118 far 0 99 0 - 9.8-12.1 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): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 118 + HA PRO 118 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 GLU 122 - HA PRO 118 far 4 83 5 - 4.2-6.4 HB3 LEU 132 - HA PRO 118 far 0 100 0 - 8.7-9.8 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 3 assignments used, quality = 1.00: * HB3 PRO 118 + HA PRO 118 OK 100 100 100 100 2.3-2.3 2.3=100 QE MET 46 - HA PRO 118 far 0 100 0 - 7.4-8.1 HG2 MET 46 - HA PRO 118 far 0 57 0 - 9.6-10.4 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 3.9-3.9 3.8=100 HD2 ARG 49 - HA PRO 118 far 0 90 0 - 5.0-6.8 HG2 GLU 122 - HA PRO 118 far 0 98 0 - 5.3-7.5 HB2 PRO 129 - HA PRO 118 far 0 97 0 - 6.9-8.0 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 4.0-4.0 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 3.5-3.6 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 2.7-2.7 2.3=100 HA ARG 140 + HB2 ARG 140 OK 97 97 100 100 2.3-3.0 3.0=100 HA SER 138 - HB2 ARG 140 far 0 86 0 - 5.4-7.4 HA ARG 49 - HB2 PRO 118 far 0 99 0 - 7.0-8.4 HA ALA 135 - HB2 ARG 140 far 0 80 0 - 8.6-9.7 HA2 GLY 50 - HB2 PRO 118 far 0 87 0 - 9.6-11.4 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 5 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 far 0 100 0 - 6.3-7.0 HG3 GLN 133 - HB2 ARG 140 far 0 98 0 - 7.4-9.0 HG2 MET 46 - HB2 PRO 118 far 0 57 0 - 7.5-8.5 HG2 GLN 133 - HB2 ARG 140 far 0 97 0 - 8.9-10.4 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 2.3-2.3 2.3=100 HD2 ARG 49 + HB2 PRO 118 OK 40 90 50 90 2.6-4.5 1.8/11511=34, ~10983=26...(18) HG2 GLU 122 - HB2 PRO 118 far 0 98 0 - 4.2-7.1 HB3 GLU 142 - HB2 ARG 140 far 0 93 0 - 7.9-8.8 HB2 PRO 129 - HB2 PRO 118 far 0 97 0 - 8.9-10.3 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 2.7-2.7 2.3=100 HB3 GLN 133 - HB2 ARG 140 far 0 96 0 - 9.9-11.2 HB2 GLN 133 - HB2 ARG 140 far 0 96 0 - 9.9-11.0 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 3.9-3.9 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 2.3-2.3 2.3=100 HA ARG 49 - HB3 PRO 118 far 0 99 0 - 7.1-8.5 HA2 GLY 50 - HB3 PRO 118 far 0 87 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 3957 from cnoeabs.peaks (1.92, 2.42, 30.04 ppm; 4.35 A): 1 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 far 0 83 0 - 5.1-7.4 HB3 LEU 132 - HB3 PRO 118 far 0 100 0 - 9.9-11.1 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 3.0-3.0 2.3=100 HD2 ARG 49 + HB3 PRO 118 OK 71 90 80 98 3.0-5.0 ~11511=45, ~10983=42...(19) HG2 GLU 122 - HB3 PRO 118 far 0 98 0 - 5.6-8.3 HB2 PRO 129 - HB3 PRO 118 far 0 97 0 - 7.4-8.9 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 2.3-2.3 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 2 assignments used, quality = 1.00: * HD2 PRO 118 + HB3 PRO 118 OK 100 100 100 100 3.9-3.9 3.0=100 HA3 GLY 50 - HB3 PRO 118 far 0 99 0 - 8.6-11.9 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 3.0-3.0 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): 1 out of 6 assignments used, quality = 1.00: * HA PRO 118 + HG2 PRO 118 OK 100 100 100 100 3.9-3.9 3.8=100 HA ARG 49 - HG2 PRO 118 far 0 99 0 - 7.8-8.7 HA ILE 56 - HB3 GLN 25 far 0 33 0 - 9.0-10.7 HA THR 18 - HB3 GLN 25 far 0 63 0 - 9.7-16.8 HA2 GLY 50 - HG2 PRO 118 far 0 87 0 - 9.7-10.9 HA LEU 95 - HB3 GLN 25 far 0 63 0 - 9.8-11.0 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 2.3-2.3 2.3=100 HB3 GLU 122 - HG2 PRO 118 far 0 83 0 - 5.6-7.1 HB2 LYS 24 - HB3 GLN 25 far 0 47 0 - 5.8-7.0 HG3 PRO 12 - HB3 GLN 25 far 0 67 0 - 6.4-16.8 HB2 GLN 62 - HB3 GLN 25 far 0 66 0 - 7.0-9.4 HG2 PRO 12 - HB3 GLN 25 far 0 66 0 - 7.3-15.6 HB2 MET 59 - HB3 GLN 25 far 0 67 0 - 9.8-12.3 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 6 assignments used, quality = 1.00: * HB3 PRO 118 + HG2 PRO 118 OK 100 100 100 100 3.0-3.0 2.3=100 QE MET 46 + HG2 PRO 118 OK 63 100 85 75 4.5-5.2 3974/1.8=31...(8) HG3 GLN 25 + HB3 GLN 25 OK 53 53 100 100 2.3-3.0 2.9=100 HG2 MET 46 - HG2 PRO 118 far 0 57 0 - 5.9-6.6 HG2 MET 68 - HB3 GLN 25 far 0 60 0 - 9.3-10.8 HG3 GLN 47 - HG2 PRO 118 far 0 99 0 - 9.7-11.5 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 - 5.0-6.6 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 2.3-2.3 2.3=100 HA3 GLY 50 - HG2 PRO 118 far 0 99 0 - 9.3-11.2 HA LEU 66 - HB3 GLN 25 far 0 66 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 3970 from cnoeabs.peaks (4.06, 2.09, 28.90 ppm; 3.85 A): 3 out of 5 assignments used, quality = 1.00: * HD3 PRO 118 + HG2 PRO 118 OK 100 100 100 100 3.0-3.0 2.3=100 HA GLN 25 + HB3 GLN 25 OK 45 45 100 100 2.4-3.0 2.9=100 HA LEU 26 + HB3 GLN 25 OK 41 65 70 90 4.0-5.6 9775/2.9=29, 2.9/6075=27...(20) HA LYS 24 - HB3 GLN 25 far 0 66 0 - 5.5-5.9 HA VAL 53 - HG2 PRO 118 far 0 92 0 - 9.3-10.8 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 4 assignments used, quality = 1.00: * HA PRO 118 + HG3 PRO 118 OK 100 100 100 100 4.0-4.0 3.8=100 HA ARG 49 - HG3 PRO 118 far 0 99 0 - 6.9-7.9 HA3 GLY 78 - HB2 GLU 75 far 0 71 0 - 7.9-9.2 HA2 GLY 50 - HG3 PRO 118 far 0 87 0 - 8.4-9.8 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 2.7-2.7 2.3=100 QE MET 68 - HB2 GLU 75 far 0 62 0 - 6.0-6.3 HB3 GLU 122 - HG3 PRO 118 far 0 83 0 - 6.5-8.4 HB3 LEU 69 - HB2 GLU 75 far 0 59 0 - 10.0-10.1 Violated in 0 structures by 0.00 A. Peak 3974 from cnoeabs.peaks (2.42, 2.14, 28.90 ppm; 5.46 A): 2 out of 4 assignments used, quality = 1.00: * HB3 PRO 118 + HG3 PRO 118 OK 100 100 100 100 2.3-2.3 2.3=100 QE MET 46 + HG3 PRO 118 OK 88 100 100 88 4.3-5.1 10693/10983=49...(9) HG2 MET 46 - HG3 PRO 118 far 0 57 0 - 5.9-7.2 HG3 GLN 47 - HG3 PRO 118 far 0 99 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 3975 from cnoeabs.peaks (2.09, 2.14, 28.90 ppm; 2.59 A): 1 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 far 5 90 5 - 2.5-4.9 HG2 GLU 122 - HG3 PRO 118 far 0 98 0 - 6.8-9.7 HB2 PRO 129 - HG3 PRO 118 far 0 97 0 - 9.3-10.5 HB VAL 53 - HG3 PRO 118 far 0 97 0 - 10.0-10.8 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 2.7-2.7 2.3=100 HA LEU 72 + HB2 GLU 75 OK 52 52 100 100 2.7-2.9 2216/1.8=71, 8645/3.0=71...(15) HA MET 68 - HB2 GLU 75 far 0 63 0 - 7.7-8.0 HA3 GLY 50 - HG3 PRO 118 far 0 99 0 - 8.0-10.3 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 3 assignments used, quality = 1.00: * HD3 PRO 118 + HG3 PRO 118 OK 100 100 100 100 2.3-2.3 2.3=100 HA VAL 53 - HG3 PRO 118 far 0 92 0 - 9.0-10.7 HA GLU 90 - HB2 GLU 75 far 0 64 0 - 9.7-10.9 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 2.8-2.9 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 3.0-3.0 3.0=100 HB2 CYS 121 - HA TYR 119 far 0 60 0 - 5.3-7.1 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 2.6-2.7 3.0=100 HB3 ASP 41 - HA TYR 119 far 0 89 0 - 8.1-9.0 HB2 ASP 41 - HA TYR 119 far 0 97 0 - 8.9-10.6 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 2.0-2.6 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): 1 out of 3 assignments used, quality = 0.93: * QE TYR 119 + HA TYR 119 OK 93 100 100 93 4.2-4.4 5.7=73, 9433/9421=48...(4) QE PHE 38 - HA TYR 119 far 0 65 0 - 6.6-7.7 HZ PHE 38 - HA TYR 119 far 0 85 0 - 8.0-8.8 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 3.3-3.7 7505=100, 7513/3988=64...(11) Violated in 0 structures by 0.00 A. Peak 3988 from cnoeabs.peaks (1.51, 3.08, 61.73 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 122 + HA TYR 119 OK 100 100 100 100 2.4-4.1 4064=83, 7513/7505=56...(15) HB2 LYS 123 - HA TYR 119 far 0 99 0 - 4.6-5.5 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 2.2-3.3 1.8/3988=89, 4072=79...(15) HB2 PRO 118 + HA TYR 119 OK 80 83 100 97 3.9-4.1 ~7466=42, ~7465=41...(10) 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 1 assignment used, quality = 1.00: * H TYR 119 + HB2 TYR 119 OK 100 100 100 100 2.8-2.9 3.9=100 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 3.0-3.0 3.0=100 HD3 ARG 49 - HB2 TYR 119 far 0 100 0 - 6.8-8.3 HA2 GLY 78 - HB2 TYR 119 far 0 100 0 - 9.6-11.2 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 - 7.5-8.7 HB2 ASP 41 - HB2 TYR 119 far 0 97 0 - 8.3-10.1 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 2.3-2.3 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 2 assignments used, quality = 1.00: * H TYR 119 + HB3 TYR 119 OK 100 100 100 100 2.2-2.3 3.9=100 H ALA 135 - HB3 ASN 84 far 0 99 0 - 7.2-7.7 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 5 assignments used, quality = 1.00: * HA TYR 119 + HB3 TYR 119 OK 100 100 100 100 2.6-2.7 3.0=100 HE2 LYS 86 - HB3 ASN 84 far 8 85 10 - 5.0-6.3 HD3 ARG 49 - HB3 TYR 119 far 0 100 0 - 5.2-6.7 HE3 LYS 86 - HB3 ASN 84 far 0 83 0 - 5.4-7.2 HA2 GLY 78 - HB3 ASN 84 far 0 99 0 - 9.7-11.3 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 - 6.9-8.5 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 2.5-2.7 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 2.8-2.8 2.9=100 H GLU 120 - HA PHE 38 far 0 54 0 - 9.9-11.2 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 1 assignment used, quality = 1.00: * HB2 GLU 120 + HA GLU 120 OK 100 100 100 100 2.4-3.0 3.0=100 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 9 assignments used, quality = 1.00: * HB3 GLU 120 + HA GLU 120 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 CYS 121 + HA GLU 120 OK 85 90 100 94 5.8-6.6 4.7/7507=48, 7496/3.6=40...(9) HB3 TYR 70 + HA GLU 120 OK 70 100 100 70 5.7-6.7 4.5/8486=23, ~4606=16...(9) HB2 PHE 38 + HA PHE 38 OK 54 54 100 100 2.3-3.0 3.0=100 HB3 ASP 40 + HA PHE 38 OK 27 27 100 100 5.2-5.8 4.4/6290=92, ~6250=66...(11) HB3 TYR 70 - HA PHE 38 far 0 54 0 - 8.1-9.2 HB3 MET 46 - HA GLU 120 far 0 100 0 - 9.4-11.9 HB2 ASN 84 - HA TRP 88 far 0 84 0 - 9.9-10.2 HB3 PHE 43 - HA PHE 38 far 0 39 0 - 9.9-10.3 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 4 assignments used, quality = 1.00: * HG2 GLU 120 + HA GLU 120 OK 100 100 100 100 2.6-3.9 3.8=100 HG3 GLU 120 + HA GLU 120 OK 90 90 100 100 2.6-3.2 3.8=100 HG2 GLU 90 - HA TRP 88 far 0 54 0 - 5.3-6.6 HG3 GLU 75 - HA TRP 88 far 0 84 0 - 9.2-9.9 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 3 assignments used, quality = 1.00: * HG3 GLU 120 + HA GLU 120 OK 100 100 100 100 2.6-3.2 3.8=100 HG2 GLU 120 + HA GLU 120 OK 90 90 100 100 2.6-3.9 3.8=100 HG3 GLU 75 - HA TRP 88 far 0 54 0 - 9.2-9.9 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 4.7-5.0 4.1/6290=71, 6269/3.6=49...(12) H LYS 85 - HA TRP 88 far 0 72 0 - 7.8-8.2 H LEU 72 - HA TRP 88 far 0 57 0 - 9.1-9.4 H MET 46 - HA PHE 38 far 0 53 0 - 9.5-9.9 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 8 assignments used, quality = 1.00: * HB2 LYS 123 + HA GLU 120 OK 100 100 100 100 3.3-4.3 4105=100, 1.8/4117=97...(6) HB2 GLU 122 + HA GLU 120 OK 98 99 100 99 5.2-6.7 3988/4.9=86...(5) HG3 LYS 76 + HA TRP 88 OK 81 82 100 99 5.2-6.3 8980/8991=98...(4) HG3 LYS 85 - HA TRP 88 far 0 88 0 - 7.9-8.3 HG2 LYS 34 - HA PHE 38 far 0 42 0 - 8.0-8.6 HD2 LYS 76 - HA TRP 88 far 0 77 0 - 8.0-8.9 HB2 LYS 123 - HA PHE 38 far 0 54 0 - 8.2-9.3 QB ALA 135 - HA TRP 88 far 0 86 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 4013 from cnoeabs.peaks (1.45, 4.16, 60.17 ppm; 4.45 A): 1 out of 8 assignments used, quality = 0.54: HG12 ILE 91 + HA TRP 88 OK 54 54 100 100 2.0-2.4 2.1/8991=86, 1.8/8989=79...(16) ! HB3 LYS 123 - HA GLU 120 far 0 100 0 - 5.0-6.0 HG LEU 126 - HA GLU 120 far 0 96 0 - 5.7-6.4 HB2 LYS 76 - HA TRP 88 far 0 86 0 - 6.7-7.9 HG3 LYS 86 - HA TRP 88 far 0 73 0 - 7.5-8.7 HB3 LYS 123 - HA PHE 38 far 0 54 0 - 7.8-9.5 HB3 LEU 66 - HA PHE 38 far 0 54 0 - 8.5-9.3 HB3 LEU 66 - HA GLU 120 far 0 100 0 - 9.7-10.9 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 2.3-2.7 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 2.4-3.0 3.0=100 HA CYS 121 + HB2 GLU 120 OK 75 76 100 99 4.4-5.6 2.9/7495=93, ~7496=32...(14) HG1 THR 74 - HB2 GLU 120 far 0 99 0 - 7.5-8.8 HA3 GLY 125 - HB2 GLU 120 far 0 98 0 - 8.3-10.1 HA LEU 126 - HB2 GLU 120 far 0 93 0 - 8.7-9.5 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 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 14 90 15 - 4.4-7.1 HB3 TYR 70 - HB2 GLU 120 poor 10 100 30 33 4.6-6.7 ~4606=8, ~5606=8...(6) HG3 MET 113 - HB2 GLU 120 far 0 76 0 - 7.1-8.9 HB3 MET 46 - HB2 GLU 120 far 0 100 0 - 8.9-11.3 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 2.6-3.0 3.0=100 HB3 MET 113 - HB2 GLU 120 far 0 63 0 - 7.9-9.3 HG2 GLU 131 - HB2 GLU 120 far 0 71 0 - 9.9-12.1 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 2 assignments used, quality = 1.00: * HG3 GLU 120 + HB2 GLU 120 OK 100 100 100 100 2.6-3.0 3.0=100 HG2 GLU 120 + HB2 GLU 120 OK 90 90 100 100 2.2-3.0 3.0=100 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 2.4-2.8 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): 2 out of 5 assignments used, quality = 1.00: * HA GLU 120 + HB3 GLU 120 OK 100 100 100 100 2.4-3.0 3.0=100 HA CYS 121 + HB3 GLU 120 OK 75 76 100 99 4.1-5.7 ~7495=83, 2.9/7496=44...(13) HG1 THR 74 - HB3 GLU 120 far 0 99 0 - 7.2-9.3 HA3 GLY 125 - HB3 GLU 120 far 0 98 0 - 7.5-10.0 HA LEU 126 - HB3 GLU 120 far 0 93 0 - 8.3-9.4 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 far 0 87 0 - 7.9-10.4 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 4 assignments used, quality = 1.00: * HG2 GLU 120 + HB3 GLU 120 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 120 + HB3 GLU 120 OK 90 90 100 100 2.4-3.0 3.0=100 HB3 MET 113 - HB3 GLU 120 far 0 63 0 - 8.2-9.3 HG2 GLU 131 - HB3 GLU 120 far 0 71 0 - 10.0-12.0 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 2 assignments used, quality = 1.00: * HG3 GLU 120 + HB3 GLU 120 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 GLU 120 + HB3 GLU 120 OK 90 90 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4029 from cnoeabs.peaks (4.16, 2.30, 36.86 ppm; 4.15 A): 3 out of 13 assignments used, quality = 1.00: * HA GLU 120 + HG2 GLU 120 OK 100 100 100 100 2.6-3.9 3.8=100 HA GLU 120 + HG3 GLU 120 OK 73 73 100 100 2.6-3.2 3.8=100 HA CYS 121 + HG3 GLU 120 OK 39 48 100 81 3.2-4.4 ~7495=30, 4015/3.0=17...(16) HA CYS 121 - HG2 GLU 120 far 0 76 0 - 4.7-5.8 HA LYS 76 - HG3 GLU 75 far 0 74 0 - 5.0-5.0 HG1 THR 74 - HG3 GLU 75 far 0 78 0 - 5.0-5.1 HA3 GLY 125 - HG3 GLU 120 far 0 69 0 - 5.8-7.7 HG1 THR 74 - HG2 GLU 120 far 0 99 0 - 5.9-7.8 HA LEU 126 - HG3 GLU 120 far 0 63 0 - 6.2-6.5 HG1 THR 74 - HG3 GLU 120 far 0 71 0 - 6.7-8.3 HA LEU 126 - HG2 GLU 120 far 0 93 0 - 7.1-7.8 HA3 GLY 125 - HG2 GLU 120 far 0 98 0 - 7.2-9.5 HA TRP 88 - HG3 GLU 75 far 0 78 0 - 9.2-9.9 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 2.6-3.0 3.0=100 HB3 PRO 129 - HG3 GLU 120 far 0 57 0 - 8.6-10.2 HB3 PRO 129 - HG2 GLU 120 far 0 87 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 4031 from cnoeabs.peaks (2.72, 2.30, 36.86 ppm; 6.36 A): 5 out of 8 assignments used, quality = 1.00: * HB3 GLU 120 + HG2 GLU 120 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 120 + HG3 GLU 120 OK 73 73 100 100 2.4-3.0 3.0=100 HB3 CYS 121 + HG3 GLU 120 OK 52 60 100 86 4.1-6.2 4.1/7498=27, ~4015=24...(8) HB3 TYR 70 + HG2 GLU 120 OK 49 100 85 58 5.0-7.1 ~4606=14, ~5606=14...(7) HB3 CYS 121 + HG2 GLU 120 OK 33 90 40 92 5.0-7.8 4.1/7497=27, ~4015=24...(11) HB3 TYR 70 - HG3 GLU 120 far 11 73 15 - 6.6-8.2 HG3 MET 113 - HG2 GLU 120 far 0 76 0 - 7.5-9.9 HG3 MET 113 - HG3 GLU 120 far 0 48 0 - 8.6-9.8 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): 3 out of 10 assignments used, quality = 1.00: * HA GLU 120 + HG3 GLU 120 OK 100 100 100 100 2.6-3.2 3.8=100 HA GLU 120 + HG2 GLU 120 OK 73 73 100 100 2.6-3.9 3.8=100 HA CYS 121 + HG3 GLU 120 OK 69 76 100 91 3.2-4.4 ~7495=41, 4015/3.0=22...(16) HA CYS 121 - HG2 GLU 120 poor 15 48 30 - 4.7-5.8 HA3 GLY 125 - HG3 GLU 120 far 0 98 0 - 5.8-7.7 HG1 THR 74 - HG2 GLU 120 far 0 71 0 - 5.9-7.8 HA LEU 126 - HG3 GLU 120 far 0 93 0 - 6.2-6.5 HG1 THR 74 - HG3 GLU 120 far 0 99 0 - 6.7-8.3 HA LEU 126 - HG2 GLU 120 far 0 63 0 - 7.1-7.8 HA3 GLY 125 - HG2 GLU 120 far 0 69 0 - 7.2-9.5 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 2.6-3.0 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 far 0 87 0 - 8.6-10.2 HB3 PRO 129 - HG2 GLU 120 far 0 57 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 4038 from cnoeabs.peaks (2.72, 2.32, 36.86 ppm; 6.80 A): 6 out of 9 assignments used, quality = 1.00: * HB3 GLU 120 + HG3 GLU 120 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 CYS 121 + HG3 GLU 120 OK 82 90 100 91 4.1-6.2 4.1/7498=35, 3.0/4036=28...(8) HB3 GLU 120 + HG2 GLU 120 OK 73 73 100 100 2.2-3.0 3.0=100 HB3 CYS 121 + HG2 GLU 120 OK 46 60 80 94 5.0-7.8 4.1/7498=32, ~4015=27...(11) HB3 TYR 70 + HG2 GLU 120 OK 40 73 95 57 5.0-7.1 ~4606=16, ~5606=16...(6) HB3 TYR 70 + HG3 GLU 120 OK 28 100 50 56 6.6-8.2 ~4606=16, ~5606=16...(6) HG3 MET 113 - HG2 GLU 120 far 0 48 0 - 7.5-9.9 HB3 ASP 137 - HG2 GLU 142 far 0 57 0 - 8.4-10.4 HG3 MET 113 - HG3 GLU 120 far 0 76 0 - 8.6-9.8 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 2.5-3.0 3.0=100 HB2 TYR 119 - HA CYS 121 far 0 63 0 - 7.3-7.8 Violated in 0 structures by 0.00 A. Peak 4045 from cnoeabs.peaks (2.71, 4.19, 63.76 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: * HB3 CYS 121 + HA CYS 121 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 120 - HA CYS 121 far 9 90 10 - 4.1-5.7 HB3 TYR 70 - HA CYS 121 far 0 85 0 - 9.9-11.1 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 2.2-2.7 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 2.5-3.0 3.0=100 HA GLU 120 - HB2 CYS 121 far 0 76 0 - 5.6-5.9 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): 1 out of 3 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 far 0 90 0 - 3.9-6.3 HB3 MET 46 - HB2 CYS 121 far 0 97 0 - 9.4-12.9 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 2.9-4.0 7510=100, 4056/1.8=77...(9) HD21 ASN 130 - HB2 CYS 121 far 0 100 0 - 9.3-10.6 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 2.4-3.6 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 2.3-3.0 3.0=100 HA GLU 120 - HB3 CYS 121 far 0 76 0 - 5.8-6.6 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 - 7.2-8.9 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 - 8.5-10.2 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 4 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 - 6.9-7.1 H LYS 93 - HA LEU 69 far 0 90 0 - 7.6-8.1 H LEU 97 - HA LEU 69 far 0 90 0 - 8.5-8.8 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): 1 out of 9 assignments used, quality = 1.00: * HB2 GLU 122 + HA GLU 122 OK 100 100 100 100 2.5-3.0 3.0=100 HD3 LYS 114 - HA LYS 114 far 0 74 0 - 3.8-4.5 HB2 LYS 123 - HA GLU 122 far 0 99 0 - 5.9-6.2 HG3 LYS 76 - HA LEU 69 far 0 84 0 - 8.2-8.6 HB3 LEU 29 - HA LEU 69 far 0 76 0 - 8.4-9.3 HG3 PRO 57 - HA LEU 69 far 0 96 0 - 9.3-9.8 HG3 PRO 57 - HA LYS 114 far 0 85 0 - 9.5-10.3 HB2 LEU 29 - HA LEU 69 far 0 90 0 - 9.5-10.5 HD2 LYS 76 - HA LEU 69 far 0 76 0 - 9.6-10.0 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 4 assignments used, quality = 1.00: * HB3 GLU 122 + HA GLU 122 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 PRO 118 - HA GLU 122 far 0 83 0 - 6.2-7.0 HB2 PRO 118 - HA LYS 114 far 0 68 0 - 8.7-9.8 HB2 MET 59 - HA LEU 69 far 0 76 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 4061 from cnoeabs.peaks (2.08, 4.00, 58.31 ppm; 3.85 A increased from 3.42 A): 1 out of 7 assignments used, quality = 1.00: * HG2 GLU 122 + HA GLU 122 OK 100 100 100 100 2.2-3.8 4081=100, 1.8/4062=80...(12) HG2 PRO 118 - HA LYS 114 far 0 85 0 - 7.2-8.2 HD2 ARG 49 - HA LYS 114 far 0 87 0 - 7.8-11.4 HG2 PRO 118 - HA GLU 122 far 0 98 0 - 8.0-8.6 HD2 ARG 49 - HA GLU 122 far 0 99 0 - 8.8-10.8 HB2 PRO 129 - HA GLU 122 far 0 100 0 - 9.6-11.2 HB VAL 53 - HA LYS 114 far 0 68 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 4062 from cnoeabs.peaks (2.00, 4.00, 58.31 ppm; 3.63 A increased from 3.23 A): 1 out of 8 assignments used, quality = 1.00: * HG3 GLU 122 + HA GLU 122 OK 100 100 100 100 2.2-3.6 3.9=82, 1.8/4061=69...(12) QE MET 113 - HA LYS 114 far 0 82 0 - 5.4-5.9 QE MET 59 - HA LEU 69 far 0 90 0 - 7.0-8.8 HB2 GLN 111 - HA LYS 114 far 0 87 0 - 7.6-8.3 HB2 GLN 111 - HA LEU 69 far 0 98 0 - 8.0-8.8 HB2 GLU 90 - HA LEU 69 far 0 73 0 - 8.1-9.9 HB3 GLU 90 - HA LEU 69 far 0 99 0 - 8.8-9.9 HB3 GLU 75 - HA LEU 69 far 0 61 0 - 9.9-10.1 Violated in 0 structures by 0.00 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 3.6-3.6 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 2.4-4.1 3988=100, 4072/1.8=70...(16) HD3 ARG 49 - HB2 GLU 122 far 0 100 0 - 6.1-9.3 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 2.1-3.6 7513=100, 7514/1.8=77...(24) Violated in 2 structures by 0.01 A. Peak 4066 from cnoeabs.peaks (4.00, 1.51, 29.51 ppm; 3.53 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 122 + HB2 GLU 122 OK 100 100 100 100 2.5-3.0 3.0=100 HA LYS 123 - HB2 GLU 122 far 12 83 15 - 3.8-5.6 HA LYS 114 - HD3 LYS 114 far 3 61 5 - 3.8-4.5 HA MET 113 - HD3 LYS 114 far 0 61 0 - 6.4-8.2 HB THR 107 - HD3 LYS 114 far 0 47 0 - 8.5-12.0 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 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 0 83 0 - 4.0-6.1 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 4 assignments used, quality = 1.00: * HG2 GLU 122 + HB2 GLU 122 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 PRO 118 - HB2 GLU 122 far 0 98 0 - 5.6-7.4 HD2 ARG 49 - HB2 GLU 122 far 0 99 0 - 6.4-10.0 HB2 PRO 129 - HB2 GLU 122 far 0 100 0 - 9.5-13.1 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 4 assignments used, quality = 1.00: * HG3 GLU 122 + HB2 GLU 122 OK 100 100 100 100 2.3-3.0 3.0=100 QE MET 113 - HD3 LYS 114 far 0 54 0 - 4.8-6.9 HB2 GLN 111 - HD3 LYS 114 far 0 59 0 - 5.0-8.3 QE MET 59 - HD3 LYS 114 far 0 51 0 - 7.9-11.3 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 1.9-3.6 4079/1.8=74, 3.1/7513=72...(22) Violated in 0 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 2.2-3.3 3988/1.8=96...(15) HD3 ARG 49 - HB3 GLU 122 far 0 100 0 - 6.5-8.9 HE2 LYS 86 - HB2 ARG 140 far 0 30 0 - 8.8-10.2 HE3 LYS 86 - HB2 ARG 140 far 0 29 0 - 9.5-11.4 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 2.1-3.2 7514=100, 7513/1.8=77...(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 6 assignments used, quality = 1.00: * HA GLU 122 + HB3 GLU 122 OK 100 100 100 100 2.5-3.0 3.0=100 HA LYS 123 - HB3 GLU 122 far 0 83 0 - 3.8-5.6 HA3 GLY 143 - HB2 ARG 140 far 0 22 0 - 5.8-10.3 HB3 SER 138 - HB2 ARG 140 far 0 40 0 - 6.8-8.5 HB2 SER 138 - HB2 ARG 140 far 0 40 0 - 7.1-8.7 HB2 SER 103 - HB2 ARG 140 far 0 34 0 - 9.0-13.1 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 - 4.5-6.2 QB ALA 135 - HB2 ARG 140 far 0 33 0 - 8.2-8.7 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 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 0 98 0 - 5.6-7.1 HD2 ARG 49 - HB3 GLU 122 far 0 99 0 - 7.0-8.8 HB3 GLU 142 - HB2 ARG 140 far 0 29 0 - 7.9-8.8 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 - 6.6-7.6 QE MET 113 - HB2 ARG 140 far 0 35 0 - 7.4-8.7 Violated in 0 structures by 0.00 A. Peak 4079 from cnoeabs.peaks (8.46, 1.94, 29.51 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 123 + HB3 GLU 122 OK 100 100 100 100 1.9-3.5 7526=100, 4071/1.8=78...(20) H ASP 137 - HB2 ARG 140 far 0 32 0 - 5.0-6.4 Violated in 0 structures by 0.00 A. Peak 4080 from cnoeabs.peaks (7.64, 2.08, 35.06 ppm; 4.71 A increased from 4.43 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 122 + HG2 GLU 122 OK 100 100 100 100 4.1-4.7 7515=92, 7513/3.0=88...(21) Violated in 0 structures by 0.00 A. Peak 4081 from cnoeabs.peaks (4.00, 2.08, 35.06 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 122 + HG2 GLU 122 OK 100 100 100 100 2.2-3.8 3.9=100 HA LYS 123 - HG2 GLU 122 far 0 83 0 - 4.3-6.3 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 0 99 0 - 5.8-7.2 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 far 0 83 0 - 4.2-7.1 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 3.6-4.5 7527=100, 4071/3.0=85...(21) 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 2.9-4.5 7516=100, 7513/3.0=88...(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 2.2-3.6 3.9=100 HA LYS 123 + HG3 GLU 122 OK 28 83 35 98 3.5-6.6 2.9/7528=42, 3.7/9457=32...(16) 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 2.3-3.0 3.0=100 HB2 LYS 123 - HG3 GLU 122 far 0 99 0 - 5.2-7.2 Violated in 0 structures by 0.00 A. Peak 4090 from cnoeabs.peaks (1.94, 2.00, 35.06 ppm; 4.11 A): 1 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 far 12 83 15 - 3.4-7.2 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 - 5.3-8.7 HD2 ARG 49 - HG3 GLU 122 far 0 99 0 - 6.2-9.4 HB2 PRO 129 - HG3 GLU 122 far 0 100 0 - 9.2-13.1 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 3.1-4.6 7528=100, 7527/1.8=95...(21) 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): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 123 + HA LYS 123 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 GLU 122 - HA LYS 123 far 15 99 15 - 3.8-5.6 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 2.3-2.4 3.0=100 HG LEU 126 - HA LYS 123 far 0 96 0 - 8.1-8.6 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 3.8-3.9 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 3.2-3.5 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 2.0-2.1 4152=100, 1.8/4101=65...(18) Violated in 0 structures by 0.00 A. Peak 4101 from cnoeabs.peaks (1.22, 4.02, 55.82 ppm; 3.76 A increased from 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + HA LYS 123 OK 100 100 100 100 3.2-3.7 4163=100, 1.8/4152=86...(18) Violated in 0 structures by 0.00 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 2.7-4.6 3.0/4152=91, 3.0/4101=85...(19) Violated in 0 structures by 0.00 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 3.5-3.5 3.6=100 H GLY 125 - HA LYS 123 far 0 90 0 - 5.0-6.4 Violated in 0 structures by 0.00 A. Peak 4105 from cnoeabs.peaks (4.16, 1.51, 31.59 ppm; 5.75 A): 1 out of 6 assignments used, quality = 0.99: * HA GLU 120 + HB2 LYS 123 OK 99 100 100 99 3.3-4.3 4117/1.8=78...(6) HA CYS 121 - HB2 LYS 123 far 0 76 0 - 6.5-7.0 HA3 GLY 125 - HB2 LYS 123 far 0 98 0 - 7.2-8.2 HA PHE 38 - HB2 LYS 123 far 0 99 0 - 8.2-9.3 HG1 THR 74 - HB2 LYS 123 far 0 99 0 - 9.2-10.1 HA LEU 126 - HB2 LYS 123 far 0 93 0 - 9.5-10.2 Violated in 0 structures by 0.00 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 2.6-2.8 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 3.0-3.0 3.0=100 HA GLU 122 - HB2 LYS 123 far 0 83 0 - 5.9-6.2 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 - 7.2-7.6 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 2.4-2.5 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 2.4-2.4 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 3.5-3.6 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 3.9-4.1 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): 1 out of 3 assignments used, quality = 1.00: * H ARG 124 + HB2 LYS 123 OK 100 100 100 100 2.6-2.7 4.2=100 H GLY 125 - HB2 LYS 123 far 0 90 0 - 5.3-6.5 H THR 74 - HB2 LYS 123 far 0 98 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 4117 from cnoeabs.peaks (4.16, 1.45, 31.59 ppm; 4.92 A): 1 out of 8 assignments used, quality = 0.77: HA LYS 76 + HB2 LYS 76 OK 77 77 100 100 2.5-2.6 2.9=100 ! HA GLU 120 - HB3 LYS 123 far 15 100 15 - 5.0-6.0 HA TRP 88 - HB2 LYS 76 far 0 81 0 - 6.7-7.9 HG1 THR 74 - HB2 LYS 76 far 0 81 0 - 7.7-7.9 HA PHE 38 - HB3 LYS 123 far 0 99 0 - 7.8-9.5 HA CYS 121 - HB3 LYS 123 far 0 76 0 - 7.8-8.3 HA3 GLY 125 - HB3 LYS 123 far 0 98 0 - 7.9-8.7 HG1 THR 74 - HB3 LYS 123 far 0 99 0 - 9.9-11.3 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 3.6-3.6 3.9=100 H VAL 80 - HB2 LYS 76 far 0 48 0 - 8.6-8.9 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 2.3-2.4 3.0=100 HA GLU 81 - HB2 LYS 76 far 0 83 0 - 6.1-6.6 HA GLU 122 - HB3 LYS 123 far 0 83 0 - 6.5-6.6 HA LEU 69 - HB2 LYS 76 far 0 61 0 - 9.8-10.2 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 2.3-2.4 3.0=100 HD2 LYS 76 + HB2 LYS 76 OK 29 72 40 100 3.3-3.6 3.5=72, 2243/2.9=46...(47) HG3 LYS 85 - HB2 LYS 76 far 0 83 0 - 4.2-4.7 HB2 GLU 122 - HB3 LYS 123 far 0 99 0 - 5.0-7.0 QB ALA 135 - HB2 LYS 76 far 0 81 0 - 9.0-9.4 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 2.4-2.4 3.0=100 QD1 ILE 91 + HB2 LYS 76 OK 68 68 100 100 3.6-4.1 8979/3.0=66, 8980/3.0=63...(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 3.0-3.0 3.0=100 QG2 VAL 82 + HB2 LYS 76 OK 41 41 100 100 2.4-2.8 8882/11145=65...(19) 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 2.5-3.0 3.7=100 QB ALA 105 - HB2 LYS 76 far 0 83 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 4125 from cnoeabs.peaks (1.22, 1.45, 31.59 ppm; 4.98 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 123 + HB3 LYS 123 OK 100 100 100 100 2.8-3.3 3.7=100 HB3 LEU 87 - HB2 LYS 76 far 7 73 10 - 3.6-5.5 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 3 assignments used, quality = 1.00: * H ARG 124 + HB3 LYS 123 OK 100 100 100 100 3.7-4.0 4.2=100 H GLY 125 - HB3 LYS 123 far 0 90 0 - 6.2-7.1 H THR 74 - HB2 LYS 76 far 0 79 0 - 6.8-6.9 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 3.4-3.6 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 2 assignments used, quality = 1.00: * HA LYS 123 + HG2 LYS 123 OK 100 100 100 100 3.8-3.9 3.7=100 HA GLU 122 - HG2 LYS 123 far 0 83 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 4131 from cnoeabs.peaks (1.51, 0.34, 22.91 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 GLU 122 - HG2 LYS 123 far 0 99 0 - 4.4-6.5 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 2 assignments used, quality = 1.00: * HB3 LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.4-2.4 3.0=100 HG LEU 126 - HG2 LYS 123 far 0 96 0 - 9.6-10.0 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 2.8-3.0 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 2.2-2.3 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 2.8-4.0 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 2.8-3.7 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 1.9-2.1 7533=100, 4129/1.8=87...(23) Violated in 0 structures by 0.00 A. Peak 4141 from cnoeabs.peaks (4.02, 0.39, 22.91 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 123 + HG3 LYS 123 OK 100 100 100 100 3.2-3.5 3.7=100 HA GLU 122 - HG3 LYS 123 far 0 83 0 - 5.2-5.4 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 2.4-2.4 3.0=100 HB2 GLU 122 + HG3 LYS 123 OK 50 99 50 100 2.7-4.7 4071/7533=50...(28) 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 2 assignments used, quality = 1.00: * HB3 LYS 123 + HG3 LYS 123 OK 100 100 100 100 3.0-3.0 3.0=100 HG LEU 126 - HG3 LYS 123 far 0 96 0 - 8.9-9.5 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 2.6-2.9 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 2.8-3.0 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 2.4-3.3 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 2.0-2.4 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 2.6-3.7 2.9/4152=82, 7533/2.9=75...(24) Violated in 0 structures by 0.00 A. Peak 4152 from cnoeabs.peaks (4.02, 1.12, 27.29 ppm; 3.26 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.0-2.1 4100=85, 4101/1.8=59...(18) HA GLU 122 - HD2 LYS 123 far 0 83 0 - 4.7-6.1 HA VAL 63 - HG LEU 64 far 0 54 0 - 5.4-6.6 HA LEU 69 - HG LEU 64 far 0 38 0 - 6.2-7.2 HB THR 107 - HG LEU 64 far 0 56 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 4153 from cnoeabs.peaks (1.51, 1.12, 27.29 ppm; 3.71 A): 3 out of 7 assignments used, quality = 1.00: * HB2 LYS 123 + HD2 LYS 123 OK 100 100 100 100 3.5-3.6 3.7=100 HG3 PRO 57 + HG LEU 64 OK 56 56 100 100 3.2-3.7 11012/2.1=67, 10628=50...(28) HB2 GLU 122 + HD2 LYS 123 OK 30 99 30 100 2.8-6.2 1.8/9470=46...(31) HB3 LEU 29 - HG LEU 64 far 0 27 0 - 8.5-9.2 HD3 LYS 114 - HG LEU 64 far 0 34 0 - 9.1-12.4 HB2 LEU 29 - HG LEU 64 far 0 53 0 - 9.3-10.1 HG2 ARG 55 - HG LEU 64 far 0 28 0 - 9.4-13.2 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 2.5-3.0 3.7=100 HB3 LEU 66 - HG LEU 64 far 0 56 0 - 5.2-5.6 HB3 LYS 114 - HG LEU 64 far 0 50 0 - 9.2-10.7 HG LEU 126 - HD2 LYS 123 far 0 96 0 - 9.8-10.2 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 2.8-3.0 2.9=100 QD1 ILE 91 - HG LEU 64 far 0 44 0 - 9.3-10.2 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 2.6-2.9 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 4 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 - 5.8-6.4 HG12 ILE 56 - HG LEU 64 far 0 42 0 - 6.0-8.9 HG13 ILE 56 - HG LEU 64 far 0 41 0 - 6.4-8.4 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 2.5-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4163 from cnoeabs.peaks (4.02, 1.22, 27.29 ppm; 3.87 A increased from 3.44 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 123 + HD3 LYS 123 OK 100 100 100 100 3.2-3.7 4101=100, 4152/1.8=89...(18) HB THR 107 - HG12 ILE 101 far 0 73 0 - 5.8-7.1 HA GLU 122 - HD3 LYS 123 far 0 83 0 - 6.4-7.1 HB3 SER 100 - HG12 ILE 101 far 0 71 0 - 7.0-7.9 HB2 SER 103 - HG12 ILE 101 far 0 71 0 - 8.1-9.7 HA VAL 63 - HG12 ILE 101 far 0 71 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 4164 from cnoeabs.peaks (1.51, 1.22, 27.29 ppm; 2.71 A): 1 out of 4 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 far 0 100 0 - 3.9-4.1 HB2 GLU 122 - HD3 LYS 123 far 0 99 0 - 4.2-6.6 HG3 PRO 57 - HG12 ILE 101 far 0 73 0 - 9.9-11.2 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 1 assignment used, quality = 1.00: * HB3 LYS 123 + HD3 LYS 123 OK 100 100 100 100 2.8-3.3 3.7=90, 3.0/4101=54...(19) Violated in 0 structures by 0.00 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 2.2-2.3 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 2.8-3.0 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 2 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 - 8.5-8.9 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 2 assignments used, quality = 1.00: * HE2 LYS 123 + HD3 LYS 123 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 PRO 98 - HG12 ILE 101 far 0 72 0 - 4.9-5.9 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 2.7-3.0 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 = 0.97: * HA LYS 123 + HE2 LYS 123 OK 95 100 95 100 2.7-4.9 4152/3.0=85, 4101/3.0=78...(18) HA GLU 122 + HE2 LYS 123 OK 45 83 55 99 4.4-6.5 3.9/9469=53, 3.9/9468=53...(12) Violated in 4 structures by 0.03 A. Peak 4175 from cnoeabs.peaks (1.51, 2.35, 41.80 ppm; 4.55 A increased from 4.28 A): 2 out of 2 assignments used, quality = 1.00: HB2 GLU 122 + HE2 LYS 123 OK 99 99 100 100 2.0-4.4 3.0/9469=65, 3.0/9468=64...(24) * HB2 LYS 123 + HE2 LYS 123 OK 55 100 55 100 4.5-5.2 4.8=86, 3.0/4178=80...(21) Violated in 0 structures by 0.00 A. Peak 4176 from cnoeabs.peaks (1.45, 2.35, 41.80 ppm; 5.61 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 123 + HE2 LYS 123 OK 100 100 100 100 4.2-4.9 4.8=100 Violated in 0 structures by 0.00 A. Peak 4177 from cnoeabs.peaks (0.34, 2.35, 41.80 ppm; 4.07 A increased from 3.62 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 123 + HE2 LYS 123 OK 100 100 100 100 2.8-4.0 3.8=100 Violated in 0 structures by 0.00 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 2.4-3.3 3.8=85, 4189/1.8=71...(14) Violated in 0 structures by 0.00 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 2.2-2.9 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 2.7-4.6 4103=100, 4152/3.0=91...(19) HA GLU 122 + HE3 LYS 123 OK 45 83 55 99 4.1-5.6 3.6/10334=57...(11) 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 4.1-4.5 3.0/4188=76, 4.8=74...(20) HB2 GLU 122 + HE3 LYS 123 OK 99 99 100 100 2.0-4.0 4175/1.8=46, ~9468=42...(24) 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 1 assignment used, quality = 1.00: * HB3 LYS 123 + HE3 LYS 123 OK 100 100 100 100 4.1-4.6 4.8=100 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 2.8-3.7 3.8=80, 1.8/4189=68...(13) Violated in 2 structures by 0.01 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 2.0-2.4 3.8=91, 1.8/4188=78...(13) 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 2.5-2.9 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 2.7-3.0 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 3 assignments used, quality = 1.00: * H ARG 124 + HA ARG 124 OK 100 100 100 100 2.9-2.9 3.0=100 H GLY 125 + HA ARG 124 OK 90 90 100 100 2.2-3.6 3.6=100 H THR 74 - HA ARG 124 far 0 98 0 - 9.1-10.2 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 7 assignments used, quality = 1.00: * HB2 ARG 124 + HA ARG 124 OK 100 100 100 100 2.9-2.9 3.0=100 HB3 ARG 55 - HA ASP 16 far 0 47 0 - 6.1-11.9 HD3 LYS 86 - HA LEU 87 far 0 45 0 - 6.7-7.7 HB3 LYS 24 - HA ASP 16 far 0 81 0 - 8.3-17.8 HG LEU 72 - HA LEU 87 far 0 35 0 - 9.0-10.3 HB3 LEU 72 - HA LEU 87 far 0 44 0 - 9.7-11.0 HB2 MET 11 - HA ASP 16 far 0 72 0 - 9.8-14.8 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 6 assignments used, quality = 1.00: * HB3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.7-2.8 3.0=100 HB VAL 63 - HA ASP 16 far 0 68 0 - 5.1-11.3 HB ILE 56 - HA ASP 16 far 0 63 0 - 5.9-11.9 QE MET 11 - HA ASP 16 far 0 45 0 - 7.4-11.6 HB2 LYS 61 - HA ASP 16 far 0 67 0 - 7.7-12.3 QE MET 59 - HA LEU 87 far 0 37 0 - 9.9-11.5 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 6 assignments used, quality = 1.00: * HG2 ARG 124 + HA ARG 124 OK 100 100 100 100 3.6-3.6 3.8=100 HG2 ARG 89 + HA LEU 87 OK 22 45 100 49 2.8-6.1 7034/11690=47 HG LEU 26 - HA ASP 16 far 0 49 0 - 8.5-16.4 HB2 PRO 57 - HA ASP 16 far 0 73 0 - 9.0-15.2 HD2 LYS 93 - HA LEU 87 far 0 37 0 - 9.2-10.1 HD3 LYS 93 - HA LEU 87 far 0 40 0 - 9.7-11.1 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 6 assignments used, quality = 1.00: * HG3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.3-2.6 3.8=100 HD3 LYS 85 - HA LEU 87 far 0 45 0 - 5.9-8.5 HB2 LEU 126 - HA ARG 124 far 0 99 0 - 6.5-7.2 HD2 LYS 85 - HA LEU 87 far 0 42 0 - 7.0-8.4 HD3 LYS 61 - HA ASP 16 far 0 67 0 - 9.1-15.3 HD2 LYS 61 - HA ASP 16 far 0 67 0 - 9.2-15.9 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 2.7-3.8 4241=100, 1.8/4202=89...(14) HB3 TRP 17 - HA ASP 16 far 0 78 0 - 5.0-6.5 HB2 TRP 88 - HA LEU 87 far 0 45 0 - 5.9-6.3 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 2.0-2.8 4250=100, 1.8/4241=72...(15) HD3 ARG 89 - HA LEU 87 far 0 35 0 - 4.0-7.4 HA VAL 73 - HA LEU 87 far 0 24 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 4203 from cnoeabs.peaks (8.23, 4.62, 54.27 ppm; 4.23 A): 2 out of 4 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 2.9-2.9 3.0=100 H ALA 105 - HA LEU 87 far 0 25 0 - 8.7-9.5 H THR 74 - HA ARG 124 far 0 99 0 - 9.1-10.2 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 2.2-2.4 3.9=100 H GLY 125 + HB2 ARG 124 OK 90 90 100 100 2.6-4.6 4.6=100 H THR 74 - HB2 ARG 124 far 0 98 0 - 7.3-8.0 H ARG 141 - HB3 ARG 145 far 0 82 0 - 8.7-16.1 H GLU 142 - HB3 ARG 145 far 0 66 0 - 9.2-14.0 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 1 assignment used, quality = 1.00: * HA ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.9-2.9 3.0=100 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 1 assignment used, quality = 1.00: * HB3 ARG 124 + HB2 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 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 88 100 100 88 2.3-2.4 3.0=60, 7553/7551=13...(14) 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 - 8.0-16.2 HG2 ARG 140 - HB3 ARG 145 far 0 86 0 - 8.9-19.0 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 7 assignments used, quality = 1.00: * HG3 ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.4-2.6 3.0=100 HG2 ARG 145 + HB3 ARG 145 OK 86 86 100 100 2.4-3.0 2.9=100 HG3 ARG 145 + HB3 ARG 145 OK 84 84 100 100 2.3-3.0 2.9=100 HG2 ARG 144 - HB3 ARG 145 far 0 55 0 - 4.8-8.1 HB2 LEU 126 - HB2 ARG 124 far 0 99 0 - 5.5-6.8 HB2 LEU 79 - HB2 ARG 124 far 0 85 0 - 7.9-8.5 HB3 LEU 79 - HB2 ARG 124 far 0 65 0 - 8.2-8.7 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 4 assignments used, quality = 1.00: * H GLY 125 + HB2 ARG 124 OK 100 100 100 100 2.6-4.6 4.6=100 H ARG 124 + HB2 ARG 124 OK 90 90 100 100 2.2-2.4 3.9=100 H THR 74 - HB2 ARG 124 far 0 99 0 - 7.3-8.0 H ARG 141 - HB3 ARG 145 far 0 50 0 - 8.7-16.1 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 3.3-3.5 3.9=100 H GLY 125 + HB3 ARG 124 OK 90 90 100 100 2.1-4.0 4.6=100 H THR 74 - HB3 ARG 124 far 0 98 0 - 7.1-7.9 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 2 assignments used, quality = 1.00: * HA ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.7-2.8 3.0=100 HA ASP 32 - HB2 LYS 34 far 0 37 0 - 5.9-6.3 Violated in 0 structures by 0.00 A. Peak 4215 from cnoeabs.peaks (1.80, 1.97, 31.29 ppm; 3.07 A): 2 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 54 54 100 99 3.0-3.2 539=81, 553/2.9=25...(38) HD2 LYS 34 - HB2 LYS 34 far 0 54 0 - 3.9-4.0 HD3 LYS 36 - HB2 LYS 34 far 0 41 0 - 5.7-6.9 HG LEU 39 - HB2 LYS 34 far 0 28 0 - 7.2-7.7 HB VAL 80 - HB3 ARG 124 far 0 90 0 - 8.9-9.6 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 2.4-2.6 3.0=100 HB VAL 71 - HB2 LYS 34 far 0 57 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 4218 from cnoeabs.peaks (1.58, 1.97, 31.29 ppm; 4.06 A): 1 out of 5 assignments used, quality = 1.00: * HG3 ARG 124 + HB3 ARG 124 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 126 - HB3 ARG 124 far 5 99 5 - 4.1-5.2 HG3 LYS 36 - HB2 LYS 34 far 0 45 0 - 7.6-8.9 HB2 LEU 79 - HB3 ARG 124 far 0 85 0 - 7.7-8.4 HB3 LEU 79 - HB3 ARG 124 far 0 65 0 - 7.7-8.4 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 2.1-4.0 4.6=100 H ARG 124 + HB3 ARG 124 OK 90 90 100 100 3.3-3.5 3.9=100 H THR 74 - HB3 ARG 124 far 0 99 0 - 7.1-7.9 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 4.3-4.5 4.9=100 H GLY 125 + HG2 ARG 124 OK 90 90 100 100 4.4-5.6 4.9=100 H THR 74 + HG2 ARG 124 OK 34 98 40 85 5.6-6.7 9496/11071=70, 2196/11070=51 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 3.6-3.6 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 1 assignment used, quality = 1.00: * HB2 ARG 124 + HG2 ARG 124 OK 100 100 100 100 2.3-2.4 3.0=100 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 2.4-2.6 3.0=100 HB3 GLU 75 - HG2 ARG 124 far 0 100 0 - 8.9-9.6 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 - 5.2-6.6 HB2 LEU 79 - HG2 ARG 124 far 0 85 0 - 7.9-9.3 HB3 LEU 79 - HG2 ARG 124 far 0 65 0 - 8.4-9.8 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 2.2-2.7 3.0=100 HB3 PHE 38 - HG2 ARG 124 far 0 78 0 - 9.6-12.5 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 2.7-3.0 3.0=100 HA VAL 73 - HG2 ARG 124 far 0 65 0 - 8.5-9.8 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 4.4-5.6 4.9=100 H ARG 124 + HG2 ARG 124 OK 90 90 100 100 4.3-4.5 4.9=100 H THR 74 + HG2 ARG 124 OK 25 99 30 85 5.6-6.7 9496/11071=69, 6782/11070=51 Violated in 0 structures by 0.00 A. Peak 4231 from cnoeabs.peaks (8.21, 1.58, 26.40 ppm; 5.86 A): 3 out of 6 assignments used, quality = 1.00: * H ARG 124 + HG3 ARG 124 OK 100 100 100 100 3.6-3.8 4.9=100 H GLY 125 + HG3 ARG 124 OK 90 90 100 100 4.1-4.8 4.9=100 H ILE 136 + HG3 ARG 109 OK 50 72 95 74 5.4-7.7 ~10749=46, ~10748=42 H ILE 136 - HG2 ARG 109 far 0 51 0 - 6.3-8.1 H THR 74 - HG3 ARG 124 far 0 98 0 - 6.9-8.4 H ARG 141 - HG3 ARG 109 far 0 65 0 - 9.9-11.2 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 6 assignments used, quality = 1.00: * HA ARG 124 + HG3 ARG 124 OK 100 100 100 100 2.3-2.6 3.8=100 HG1 THR 110 + HG3 ARG 109 OK 31 46 100 67 4.7-7.1 5.0/7310=42, 4.0/9279=36, ~597=9 HG1 THR 110 + HG2 ARG 109 OK 21 31 85 79 5.1-7.3 4.0/9279=61, 5.0/7310=38, ~597=9 HA GLN 111 - HG2 ARG 109 far 2 31 5 - 7.0-8.8 HA GLN 111 - HG3 ARG 109 far 0 46 0 - 8.0-9.7 HA PRO 129 - HG2 ARG 109 far 0 48 0 - 9.6-10.9 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 5 assignments used, quality = 1.00: * HB2 ARG 124 + HG3 ARG 124 OK 100 100 100 100 2.4-2.6 3.0=100 HD3 LYS 86 - HG3 ARG 109 far 0 73 0 - 7.5-11.6 HB VAL 80 - HG2 ARG 109 far 0 42 0 - 8.3-10.7 HD3 LYS 86 - HG2 ARG 109 far 0 52 0 - 8.5-12.5 HB VAL 80 - HG3 ARG 109 far 0 60 0 - 8.8-11.3 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 8 assignments used, quality = 1.00: * HB3 ARG 124 + HG3 ARG 124 OK 100 100 100 100 3.0-3.0 3.0=100 QE MET 113 + HG3 ARG 109 OK 52 57 100 91 3.5-4.1 9336/1.8=68, 9338/3.0=48...(6) QE MET 113 + HG2 ARG 109 OK 37 39 100 94 2.7-3.6 9336=72, 9338/3.0=48...(10) HB2 GLN 111 - HG2 ARG 109 far 0 33 0 - 7.0-8.2 HB2 GLN 111 - HG3 ARG 109 far 0 48 0 - 7.9-9.1 QE MET 59 - HG3 ARG 109 far 0 61 0 - 8.2-9.4 QE MET 59 - HG2 ARG 109 far 0 43 0 - 8.2-9.2 HB3 GLU 75 - HG3 ARG 124 far 0 100 0 - 9.7-11.0 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 far 3 68 5 - 2.6-4.4 HG13 ILE 136 - HG2 ARG 109 far 0 48 0 - 3.6-4.7 HG2 ARG 140 - HG3 ARG 109 far 0 69 0 - 6.5-8.9 HB2 LYS 114 - HG2 ARG 109 far 0 46 0 - 7.4-10.1 HG2 ARG 140 - HG2 ARG 109 far 0 49 0 - 8.2-10.4 HB2 LYS 114 - HG3 ARG 109 far 0 65 0 - 8.6-11.2 HB VAL 71 - HG3 ARG 124 far 0 100 0 - 9.9-11.3 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 2.7-3.0 3.0=100 HD3 ARG 109 + HG3 ARG 109 OK 72 72 100 100 2.3-3.0 3.0=100 HD3 ARG 109 + HG2 ARG 109 OK 51 51 100 100 2.3-2.7 3.0=100 HB2 TRP 88 - HG3 ARG 109 far 0 73 0 - 8.2-8.7 HB2 TRP 88 - HG2 ARG 109 far 0 52 0 - 8.3-9.1 HB3 PHE 38 - HG3 ARG 124 far 0 78 0 - 9.5-12.4 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 9 assignments used, quality = 1.00: * HD3 ARG 124 + HG3 ARG 124 OK 100 100 100 100 2.2-2.9 3.0=100 HD2 ARG 140 - HG3 ARG 109 far 0 71 0 - 6.6-10.1 HD3 ARG 140 - HG3 ARG 109 far 0 73 0 - 6.7-10.7 HB3 TYR 117 - HG2 ARG 109 far 0 52 0 - 7.3-8.2 HD3 ARG 140 - HG2 ARG 109 far 0 52 0 - 8.0-12.2 HD2 ARG 140 - HG2 ARG 109 far 0 50 0 - 8.1-11.5 HB3 TYR 117 - HG3 ARG 109 far 0 73 0 - 9.0-9.6 HA VAL 73 - HG2 ARG 109 far 0 27 0 - 9.0-10.7 HA VAL 73 - HG3 ARG 109 far 0 40 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 4239 from cnoeabs.peaks (8.23, 1.58, 26.40 ppm; 5.86 A): 3 out of 8 assignments used, quality = 1.00: * H GLY 125 + HG3 ARG 124 OK 100 100 100 100 4.1-4.8 4.9=100 H ARG 124 + HG3 ARG 124 OK 90 90 100 100 3.6-3.8 4.9=100 H ILE 136 + HG3 ARG 109 OK 46 65 95 74 5.4-7.7 ~10749=46, ~10748=42 H ILE 136 - HG2 ARG 109 far 0 46 0 - 6.3-8.1 H THR 74 - HG3 ARG 124 far 0 99 0 - 6.9-8.4 H ALA 105 - HG3 ARG 109 far 0 42 0 - 9.0-9.4 H ALA 105 - HG2 ARG 109 far 0 29 0 - 9.5-10.1 H ARG 141 - HG3 ARG 109 far 0 38 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 4241 from cnoeabs.peaks (4.62, 3.30, 41.21 ppm; 3.89 A increased from 3.66 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HD2 ARG 124 OK 100 100 100 100 2.7-3.8 4201=100, 4202/1.8=88...(14) Violated in 0 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 3.4-4.2 3.8=100 HB VAL 80 - HD2 ARG 124 far 0 90 0 - 9.7-11.6 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 2 assignments used, quality = 1.00: * HB3 ARG 124 + HD2 ARG 124 OK 100 100 100 100 2.1-3.4 3.8=100 HB3 GLU 75 - HD2 ARG 124 far 0 100 0 - 8.1-10.1 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 1 assignment used, quality = 1.00: * HG2 ARG 124 + HD2 ARG 124 OK 100 100 100 100 2.2-2.7 3.0=100 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 2.7-3.0 3.0=100 HB2 LEU 126 - HD2 ARG 124 far 0 99 0 - 4.6-6.1 HB2 LEU 79 - HD2 ARG 124 far 0 85 0 - 9.1-10.6 HB3 LEU 79 - HD2 ARG 124 far 0 65 0 - 9.2-10.9 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 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 4249 from cnoeabs.peaks (8.21, 3.22, 41.21 ppm; 4.94 A increased from 4.65 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 124 + HD3 ARG 124 OK 95 100 95 100 4.6-5.3 3.0/4202=92, 7554/3.0=86...(14) H GLY 125 + HD3 ARG 124 OK 90 90 100 100 2.4-5.1 3.6/4202=84, 7564/3.0=61...(11) H THR 74 - HD3 ARG 124 far 0 98 0 - 7.7-8.8 Violated in 0 structures by 0.00 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 2.0-2.8 4202=100, 4241/1.8=66...(15) Violated in 0 structures by 0.00 A. Peak 4251 from cnoeabs.peaks (1.80, 3.22, 41.21 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 124 + HD3 ARG 124 OK 100 100 100 100 3.5-4.0 3.8=100 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 2 assignments used, quality = 1.00: * HB3 ARG 124 + HD3 ARG 124 OK 100 100 100 100 2.3-3.4 3.8=100 HB3 GLU 75 - HD3 ARG 124 far 0 100 0 - 9.7-10.6 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 1 assignment used, quality = 1.00: * HG2 ARG 124 + HD3 ARG 124 OK 100 100 100 100 2.7-3.0 3.0=100 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 2.2-2.9 3.0=100 HB2 LEU 126 - HD3 ARG 124 far 0 99 0 - 4.7-6.4 HB3 LEU 79 - HD3 ARG 124 far 0 65 0 - 9.7-11.2 HB2 LEU 79 - HD3 ARG 124 far 0 85 0 - 9.7-11.1 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 1 assignment used, quality = 1.00: * HD2 ARG 124 + HD3 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 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 - 4.6-5.1 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 - 4.6-4.9 HA GLU 120 - HA2 GLY 125 far 0 98 0 - 6.1-7.2 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 2.6-3.1 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 2.3-2.9 3.0=100 H ARG 124 - HA3 GLY 125 far 0 90 0 - 4.7-5.9 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 3.4-3.6 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 2.3-3.0 3.0=100 HG3 ARG 124 - HA LEU 126 far 0 99 0 - 6.8-7.4 HB3 LEU 79 - HA LEU 126 far 0 85 0 - 8.6-9.2 HB2 LEU 79 - HA LEU 126 far 0 65 0 - 9.2-9.9 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 2.4-3.0 3.0=100 HB VAL 80 - HA LEU 126 far 0 76 0 - 7.0-7.8 HB3 LYS 76 - HA LEU 126 far 0 89 0 - 9.7-10.7 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 1 assignment used, quality = 1.00: * HG LEU 126 + HA LEU 126 OK 100 100 100 100 2.8-3.1 2.1/4307=95, 4.3=94...(17) 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 3.9-4.0 4.0=100 QD2 LEU 79 - HA LEU 126 far 0 87 0 - 9.4-9.9 Violated in 1 structures by 0.00 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 2.1-2.8 4307=100, 4308/3.0=58...(15) QG2 THR 74 - HA LEU 126 far 0 99 0 - 6.0-6.8 QG1 VAL 80 - HA LEU 126 far 0 99 0 - 7.6-8.3 QD1 LEU 79 - HA LEU 126 far 0 98 0 - 9.8-10.4 Violated in 0 structures by 0.00 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 3.6-3.6 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 3 assignments used, quality = 1.00: * H LEU 126 + HB2 LEU 126 OK 100 100 100 100 2.6-3.6 4.0=100 H LEU 126 - HB3 LEU 79 far 0 48 0 - 7.3-8.0 H TYR 70 - HB3 LEU 79 far 0 23 0 - 9.9-10.2 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 9 assignments used, quality = 1.00: * HA LEU 126 + HB2 LEU 126 OK 100 100 100 100 2.3-3.0 3.0=100 HA3 GLY 125 - HB2 LEU 126 far 0 100 0 - 5.9-6.6 HA GLU 120 - HB2 LEU 126 far 0 93 0 - 7.3-8.6 HA GLU 120 - HB3 LEU 79 far 0 41 0 - 7.3-8.1 HG1 THR 74 - HB2 LEU 126 far 0 81 0 - 7.7-8.8 HA LYS 76 - HB2 LEU 126 far 0 100 0 - 8.3-9.7 HA LEU 126 - HB3 LEU 79 far 0 48 0 - 8.6-9.2 HG1 THR 74 - HB3 LEU 79 far 0 33 0 - 9.4-9.7 HA3 GLY 125 - HB3 LEU 79 far 0 47 0 - 9.9-11.3 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 far 0 30 0 - 4.9-5.0 HB VAL 80 - HB2 LEU 126 far 0 76 0 - 5.5-6.2 HB3 LEU 126 - HB3 LEU 79 far 0 48 0 - 5.7-7.2 HB3 LYS 76 - HB2 LEU 126 far 0 89 0 - 7.6-8.5 HB3 LYS 76 - HB3 LEU 79 far 0 37 0 - 8.4-8.6 HG LEU 69 - HB3 LEU 79 far 0 35 0 - 8.6-8.9 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 5 assignments used, quality = 1.00: * HG LEU 126 + HB2 LEU 126 OK 100 100 100 100 2.7-3.0 3.0=100 HG LEU 126 - HB3 LEU 79 far 0 48 0 - 7.7-8.3 HB2 LYS 76 - HB2 LEU 126 far 0 100 0 - 8.5-9.3 QB ALA 134 - HB3 LEU 79 far 0 38 0 - 9.4-9.6 HB2 LYS 76 - HB3 LEU 79 far 0 47 0 - 9.5-9.8 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 4 assignments used, quality = 1.00: * QD1 LEU 126 + HB2 LEU 126 OK 100 100 100 100 1.9-2.8 3.1=100 QD2 LEU 79 + HB3 LEU 79 OK 36 36 100 100 2.3-2.4 3.1=100 QD1 LEU 126 - HB3 LEU 79 far 0 48 0 - 4.8-5.5 QD2 LEU 79 - HB2 LEU 126 far 0 87 0 - 7.1-8.8 Violated in 0 structures by 0.00 A. Peak 4280 from cnoeabs.peaks (0.79, 1.57, 41.41 ppm; 3.77 A): 2 out of 8 assignments used, quality = 1.00: * QD2 LEU 126 + HB2 LEU 126 OK 100 100 100 100 1.9-3.1 3.1=100 QD1 LEU 79 + HB3 LEU 79 OK 45 45 100 100 3.2-3.2 3.1=100 QG2 THR 74 - HB2 LEU 126 far 0 99 0 - 4.8-5.9 QG1 VAL 80 - HB3 LEU 79 far 0 46 0 - 5.3-5.4 QG2 THR 74 - HB3 LEU 79 far 0 46 0 - 5.9-6.2 QG1 VAL 80 - HB2 LEU 126 far 0 99 0 - 6.4-7.1 QD2 LEU 126 - HB3 LEU 79 far 0 48 0 - 7.0-7.8 QD1 LEU 79 - HB2 LEU 126 far 0 98 0 - 7.6-8.9 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 2.4-3.6 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 2.4-3.0 3.0=100 HA3 GLY 125 - HB3 LEU 126 far 0 100 0 - 5.9-6.6 HA GLU 120 - HB3 LEU 126 far 0 93 0 - 6.4-8.7 HG1 THR 74 - HB3 LEU 126 far 0 81 0 - 8.1-8.6 HA LYS 76 - HB3 LEU 126 far 0 100 0 - 9.0-10.0 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 5 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 0 85 0 - 5.7-7.2 HB2 LEU 79 - HB3 LEU 126 far 0 65 0 - 6.3-7.9 HG3 ARG 124 - HB3 LEU 126 far 0 99 0 - 6.5-7.2 HD3 LYS 85 - HB3 LEU 126 far 0 99 0 - 9.6-12.5 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 2 assignments used, quality = 1.00: * HG LEU 126 + HB3 LEU 126 OK 100 100 100 100 2.5-2.9 3.0=100 HB2 LYS 76 - HB3 LEU 126 far 0 100 0 - 8.8-9.8 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 1.9-2.8 3.1=100 QD2 LEU 79 - HB3 LEU 126 far 0 87 0 - 6.9-8.4 Violated in 0 structures by 0.00 A. Peak 4288 from cnoeabs.peaks (0.79, 1.84, 41.41 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 126 + HB3 LEU 126 OK 100 100 100 100 2.0-3.2 3.1=100 QG2 THR 74 - HB3 LEU 126 far 0 99 0 - 4.6-5.5 QG1 VAL 80 - HB3 LEU 126 far 0 99 0 - 6.4-7.1 QD1 LEU 79 - HB3 LEU 126 far 0 98 0 - 7.5-8.6 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 1 assignment used, quality = 1.00: * H LEU 126 + HG LEU 126 OK 100 100 100 100 1.9-2.5 7577=100, 7579/2.1=79...(13) Violated in 0 structures by 0.00 A. Peak 4291 from cnoeabs.peaks (4.15, 1.46, 27.00 ppm; 4.27 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 126 + HG LEU 126 OK 100 100 100 100 2.8-3.1 4.3=100 HA3 GLY 125 - HG LEU 126 far 0 100 0 - 4.8-5.1 HA GLU 120 - HG LEU 126 far 0 93 0 - 5.7-6.4 HG1 THR 74 - HG LEU 126 far 0 81 0 - 7.1-7.7 HA LYS 76 - HG LEU 126 far 0 100 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 4292 from cnoeabs.peaks (1.57, 1.46, 27.00 ppm; 3.64 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 126 + HG LEU 126 OK 100 100 100 100 2.7-3.0 3.0=100 HG3 ARG 124 - HG LEU 126 far 0 99 0 - 4.2-4.6 HB3 LEU 79 - HG LEU 126 far 0 85 0 - 7.7-8.3 HB2 LEU 79 - HG LEU 126 far 0 65 0 - 7.9-8.6 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 3 assignments used, quality = 1.00: * HB3 LEU 126 + HG LEU 126 OK 100 100 100 100 2.5-2.9 3.0=100 HB VAL 80 - HG LEU 126 far 0 76 0 - 8.0-8.5 HB3 LYS 76 - HG LEU 126 far 0 89 0 - 9.2-9.5 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 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 4296 from cnoeabs.peaks (0.79, 1.46, 27.00 ppm; 3.49 A): 1 out of 4 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 far 5 99 5 - 3.7-4.5 QG1 VAL 80 - HG LEU 126 far 0 99 0 - 8.6-9.1 QD1 LEU 79 - HG LEU 126 far 0 98 0 - 8.9-9.4 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 2.8-3.5 7578=100, 7577/2.1=81...(18) H TYR 70 - QD1 LEU 126 far 0 60 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 4299 from cnoeabs.peaks (4.15, 0.64, 24.26 ppm; 4.13 A increased from 3.48 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 126 + QD1 LEU 126 OK 100 100 100 100 3.9-4.0 4.0=100 HA GLU 120 + QD1 LEU 126 OK 21 93 35 65 4.0-5.0 3.8/9494=31, 3.8/9494=26...(9) HG1 THR 74 - QD1 LEU 126 far 0 81 0 - 4.5-4.9 HA3 GLY 125 - QD1 LEU 126 far 0 100 0 - 5.6-6.2 HA LYS 76 - QD1 LEU 126 far 0 100 0 - 6.5-7.4 Violated in 0 structures by 0.00 A. Peak 4300 from cnoeabs.peaks (1.57, 0.64, 24.26 ppm; 3.26 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 126 + QD1 LEU 126 OK 100 100 100 100 1.9-2.8 3.1=100 HG3 ARG 124 - QD1 LEU 126 far 0 99 0 - 3.6-4.3 HB2 LEU 79 - QD1 LEU 126 far 0 65 0 - 4.8-5.6 HB3 LEU 79 - QD1 LEU 126 far 0 85 0 - 4.8-5.5 HD2 LYS 85 - QD1 LEU 126 far 0 100 0 - 8.3-10.7 HD3 LYS 85 - QD1 LEU 126 far 0 99 0 - 8.8-10.8 HG2 ARG 109 - QD1 LEU 126 far 0 99 0 - 9.5-10.9 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 1.9-2.8 3.1=100 HB3 LYS 76 - QD1 LEU 126 far 0 89 0 - 5.7-6.3 HB VAL 80 - QD1 LEU 126 far 0 76 0 - 5.8-6.1 HG LEU 69 - QD1 LEU 126 far 0 85 0 - 8.6-9.4 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 HB2 LYS 76 - QD1 LEU 126 far 0 100 0 - 6.8-7.4 HB3 LYS 123 - QD1 LEU 126 far 0 96 0 - 7.1-7.8 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 6 assignments used, quality = 1.00: * QD2 LEU 126 + QD1 LEU 126 OK 100 100 100 100 1.9-2.0 2.1=100 QG2 THR 74 + QD1 LEU 126 OK 93 99 100 94 1.9-2.4 4311=45, 2.1/9492=30...(25) QD1 LEU 79 - QD1 LEU 126 far 0 98 0 - 5.8-6.4 QG1 VAL 80 - QD1 LEU 126 far 0 99 0 - 6.6-6.8 QD2 LEU 72 - QD1 LEU 126 far 0 60 0 - 8.2-8.5 QD2 LEU 95 - QD1 LEU 126 far 0 95 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 4306 from cnoeabs.peaks (7.46, 0.79, 22.01 ppm; 4.07 A): 1 out of 9 assignments used, quality = 1.00: * H LEU 126 + QD2 LEU 126 OK 100 100 100 100 3.4-3.7 7579=100, 7577/2.1=81...(13) H LEU 126 - QG2 THR 74 far 0 92 0 - 4.9-5.8 H TYR 70 - QG2 THR 74 far 0 50 0 - 5.2-5.4 HD1 TRP 88 - QD1 LEU 79 far 0 37 0 - 6.1-6.3 H TYR 70 - QD1 LEU 79 far 0 27 0 - 7.1-7.7 H LEU 126 - QG1 VAL 80 far 0 93 0 - 8.1-8.6 H LEU 126 - QD1 LEU 79 far 0 56 0 - 8.9-9.5 HD1 TRP 88 - QG1 VAL 80 far 0 67 0 - 9.0-9.6 H TYR 70 - QD2 LEU 126 far 0 60 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 4307 from cnoeabs.peaks (4.15, 0.79, 22.01 ppm; 2.83 A increased from 2.66 A): 2 out of 20 assignments used, quality = 1.00: * HA LEU 126 + QD2 LEU 126 OK 99 100 100 99 2.1-2.8 4272=86, 3.0/4308=45...(15) HG1 THR 74 + QG2 THR 74 OK 63 69 100 91 2.6-2.7 3.0=80, 8610/6782=32...(7) HA GLU 120 - QG2 THR 74 far 0 82 0 - 4.0-4.3 HA GLU 131 - QG1 VAL 80 far 0 91 0 - 4.4-4.5 HG1 THR 74 - QD2 LEU 126 far 0 81 0 - 4.8-6.3 HA3 GLY 125 - QD2 LEU 126 far 0 100 0 - 5.3-6.0 HA LEU 126 - QG2 THR 74 far 0 92 0 - 6.0-6.8 HA TRP 88 - QD1 LEU 79 far 0 38 0 - 6.2-6.5 HA GLU 120 - QD2 LEU 126 far 0 93 0 - 6.3-7.1 HA LYS 76 - QD2 LEU 126 far 0 100 0 - 6.3-6.8 HA3 GLY 125 - QG2 THR 74 far 0 91 0 - 7.3-8.2 HA LYS 76 - QG2 THR 74 far 0 92 0 - 7.4-7.4 HA LEU 126 - QG1 VAL 80 far 0 93 0 - 7.6-8.3 HA GLU 120 - QD1 LEU 79 far 0 47 0 - 8.0-8.4 HG1 THR 74 - QD1 LEU 79 far 0 38 0 - 8.0-8.5 HA PHE 38 - QG2 THR 74 far 0 71 0 - 8.9-9.8 HA LYS 76 - QD1 LEU 79 far 0 55 0 - 9.2-9.5 HA TRP 88 - QG2 THR 74 far 0 69 0 - 9.7-9.9 HA LEU 126 - QD1 LEU 79 far 0 56 0 - 9.8-10.4 HA LYS 76 - QG1 VAL 80 far 0 92 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 4308 from cnoeabs.peaks (1.57, 0.79, 22.01 ppm; 3.11 A): 5 out of 26 assignments used, quality = 1.00: * HB2 LEU 126 + QD2 LEU 126 OK 100 100 100 100 1.9-3.1 3.1=97, 4300/2.1=63...(10) HG2 ARG 109 + QD1 LEU 79 OK 42 54 95 82 2.3-3.8 3.9/9271=24, 2392/2.1=18...(18) HB3 LEU 79 + QD1 LEU 79 OK 41 41 100 99 3.2-3.2 3.1=98, 3.0/2361=28...(8) HG3 ARG 124 + QG2 THR 74 OK 34 89 45 85 3.2-4.4 3.0/9481=33...(9) HB2 LEU 79 + QD1 LEU 79 OK 29 30 100 99 2.3-2.4 3.1=98, 3.0/2361=28...(4) HG3 ARG 109 - QD1 LEU 79 far 0 51 0 - 3.5-4.8 HG3 ARG 124 - QD2 LEU 126 far 0 99 0 - 4.2-5.1 HB2 LEU 126 - QG2 THR 74 far 0 92 0 - 4.8-5.9 HB2 LEU 79 - QG2 THR 74 far 0 55 0 - 5.1-5.5 HB3 LEU 79 - QG1 VAL 80 far 0 74 0 - 5.3-5.4 HB3 LEU 79 - QG2 THR 74 far 0 73 0 - 5.9-6.2 HB2 LEU 126 - QG1 VAL 80 far 0 93 0 - 6.4-7.1 HB2 LEU 79 - QG1 VAL 80 far 0 55 0 - 6.6-6.7 HG2 ARG 109 - QG1 VAL 80 far 0 91 0 - 6.6-8.7 HG3 ARG 109 - QG1 VAL 80 far 0 88 0 - 6.7-9.0 HB2 LEU 79 - QD2 LEU 126 far 0 65 0 - 7.0-8.1 HB3 LEU 79 - QD2 LEU 126 far 0 85 0 - 7.0-7.8 HD3 LYS 85 - QG1 VAL 80 far 0 91 0 - 7.3-8.6 HD2 LYS 85 - QG1 VAL 80 far 0 92 0 - 7.4-8.6 HB2 LEU 126 - QD1 LEU 79 far 0 56 0 - 7.6-8.9 HD2 LYS 85 - QD2 LEU 126 far 0 100 0 - 8.1-10.1 HD3 LYS 85 - QD2 LEU 126 far 0 99 0 - 8.4-10.1 HB2 LEU 66 - QG2 THR 74 far 0 92 0 - 9.4-9.9 HD2 LYS 85 - QD1 LEU 79 far 0 55 0 - 9.4-10.5 HD3 LYS 85 - QD1 LEU 79 far 0 54 0 - 9.5-10.7 HG2 ARG 109 - QG2 THR 74 far 0 91 0 - 9.7-11.2 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 17 assignments used, quality = 1.00: * HB3 LEU 126 + QD2 LEU 126 OK 100 100 100 100 2.0-3.2 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 0 92 0 - 4.6-5.5 HG LEU 69 - QD1 LEU 79 far 0 41 0 - 4.9-5.3 HB VAL 80 - QD1 LEU 79 far 0 35 0 - 6.0-6.3 HB3 LYS 76 - QD2 LEU 126 far 0 89 0 - 6.0-6.9 HB3 LYS 76 - QG2 THR 74 far 0 77 0 - 6.1-6.2 HB3 LEU 126 - QG1 VAL 80 far 0 93 0 - 6.4-7.1 HB3 LYS 76 - QD1 LEU 79 far 0 44 0 - 6.7-7.0 HB VAL 80 - QD2 LEU 126 far 0 76 0 - 6.7-7.1 HG LEU 69 - QG2 THR 74 far 0 73 0 - 6.9-7.1 HB3 LEU 126 - QD1 LEU 79 far 0 56 0 - 7.5-8.6 HB VAL 80 - QG2 THR 74 far 0 65 0 - 8.1-8.4 HB3 LYS 76 - QG1 VAL 80 far 0 78 0 - 8.5-8.9 HB3 LYS 85 - QG1 VAL 80 far 0 69 0 - 8.5-8.7 HB3 MET 68 - QG2 THR 74 far 0 77 0 - 9.0-9.2 HB3 LYS 85 - QD1 LEU 79 far 0 38 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 4310 from cnoeabs.peaks (1.46, 0.79, 22.01 ppm; 3.04 A): 1 out of 18 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 far 0 92 0 - 3.7-4.5 QB ALA 134 - QG1 VAL 80 far 0 79 0 - 4.0-4.2 HB3 LYS 123 - QG2 THR 74 far 0 85 0 - 6.3-7.5 HB2 LYS 76 - QD2 LEU 126 far 0 100 0 - 6.9-7.5 HB2 LYS 76 - QG2 THR 74 far 0 91 0 - 7.4-7.6 HD3 LYS 114 - QD1 LEU 79 far 0 27 0 - 7.5-9.8 HB2 LYS 76 - QD1 LEU 79 far 0 54 0 - 7.6-7.9 HB3 LYS 123 - QD2 LEU 126 far 0 96 0 - 8.2-8.7 HG3 LYS 86 - QD1 LEU 79 far 0 54 0 - 8.2-9.9 HB3 LEU 66 - QG2 THR 74 far 0 85 0 - 8.3-8.7 HG3 LYS 86 - QG1 VAL 80 far 0 91 0 - 8.3-9.2 HB2 LYS 76 - QG1 VAL 80 far 0 91 0 - 8.6-8.8 HB3 LYS 114 - QD1 LEU 79 far 0 34 0 - 8.6-9.1 HG LEU 126 - QG1 VAL 80 far 0 93 0 - 8.6-9.1 QB ALA 134 - QD1 LEU 79 far 0 45 0 - 8.6-8.9 HG LEU 126 - QD1 LEU 79 far 0 56 0 - 8.9-9.4 HB3 LEU 66 - QD1 LEU 79 far 0 49 0 - 8.9-9.6 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 1.9-2.0 2.1=100 QD1 LEU 126 + QG2 THR 74 OK 86 92 100 93 1.9-2.4 4304=48, 9492/2.1=29...(25) QD2 LEU 79 + QD1 LEU 79 OK 42 42 100 100 1.9-2.0 2.1=100 QD2 LEU 79 - QG1 VAL 80 far 0 76 0 - 5.3-5.6 QD1 LEU 126 - QD1 LEU 79 far 0 56 0 - 5.8-6.4 QD2 LEU 79 - QG2 THR 74 far 0 75 0 - 6.0-6.4 QD2 LEU 64 - QD1 LEU 79 far 0 54 0 - 6.4-6.9 QD1 LEU 126 - QG1 VAL 80 far 0 93 0 - 6.6-6.8 QD2 LEU 79 - QD2 LEU 126 far 0 87 0 - 7.7-8.4 QD2 LEU 64 - QG2 THR 74 far 0 91 0 - 9.0-9.4 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 2 assignments used, quality = 1.00: * HB3 SER 127 + HA SER 127 OK 100 100 100 100 2.6-2.8 3.0=100 HA GLU 122 - HA SER 127 far 0 97 0 - 10.0-10.7 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 2.5-2.6 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 - 8.1-10.3 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 2 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 - 9.6-11.8 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 3.0-3.7 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 2 assignments used, quality = 1.00: * HA SER 127 + HB3 SER 127 OK 100 100 100 100 2.6-2.8 3.0=100 HA TYR 117 - HB3 SER 127 far 0 60 0 - 8.6-9.2 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 2 assignments used, quality = 1.00: * HB2 SER 127 + HB3 SER 127 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLN 133 - HB3 SER 127 far 0 97 0 - 9.0-9.1 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 2.0-2.3 7597=100, 7596/1.8=89...(9) 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 2.2-2.2 3.0=100 HB2 ASN 130 - HA ASN 128 far 0 68 0 - 6.9-7.0 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 2.9-2.9 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 4.5-4.5 4.6=100 H LEU 132 + HA ASN 128 OK 89 99 100 90 5.3-5.4 10403/4.8=66...(5) H ALA 134 - HA ASN 128 far 0 65 0 - 9.3-9.7 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 3.6-3.7 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 2.2-2.2 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): 1 out of 3 assignments used, quality = 0.99: * HD21 ASN 128 + HB2 ASN 128 OK 99 100 100 99 3.3-3.3 3.4=91, 7607/1.8=69...(10) H LEU 132 - HB2 ASN 128 far 0 99 0 - 5.8-6.0 H ALA 134 - HB2 ASN 128 far 0 65 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 4340 from cnoeabs.peaks (7.00, 2.79, 39.64 ppm; 4.20 A increased from 3.74 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 128 + HB2 ASN 128 OK 100 100 100 100 4.0-4.0 3.4=100 HD22 ASN 130 - HB2 ASN 128 far 0 100 0 - 6.8-7.0 Violated in 0 structures by 0.00 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 3.2-3.3 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 2.9-2.9 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 0 68 0 - 4.2-4.2 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 2.1-2.1 3.4=100 H LEU 132 - HB3 ASN 128 far 0 99 0 - 4.3-4.5 H ALA 134 - HB3 ASN 128 far 0 65 0 - 7.6-7.9 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 3.4-3.4 3.4=100 HD22 ASN 130 - HB3 ASN 128 far 0 100 0 - 5.9-6.2 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 2.4-2.4 3.8=84, 3.0/10275=45...(35) 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 2.4-2.4 4347=86, 1.8/4349=64...(35) HD3 PRO 129 + HA ASN 128 OK 83 83 100 100 2.5-2.5 3.8=72, 1.8/4347=66...(33) 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 2.5-2.5 3.8=89, 3.0/9507=62...(34) 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 2.5-2.5 4349=86, 1.8/4347=68...(33) HD2 PRO 129 + HA ASN 128 OK 83 83 100 100 2.4-2.4 3.8=76, 1.8/4349=66...(35) 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 3.6-3.6 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 4 assignments used, quality = 1.00: * HB2 PRO 129 + HD2 PRO 129 OK 100 100 100 100 3.9-3.9 3.0=100 HB2 GLU 131 - HD2 PRO 129 far 0 97 0 - 8.5-8.6 HG2 GLU 122 - HD2 PRO 129 far 0 100 0 - 8.5-11.0 HG2 PRO 118 - HD2 PRO 129 far 0 97 0 - 9.9-10.8 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 3.0-3.0 3.0=100 HB2 GLU 120 - HD2 PRO 129 far 0 87 0 - 7.8-10.3 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 1 assignment used, quality = 1.00: * HG2 PRO 129 + HD2 PRO 129 OK 100 100 100 100 2.3-2.3 2.3=100 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 3 assignments used, quality = 1.00: * HG3 PRO 129 + HD2 PRO 129 OK 100 100 100 100 3.0-3.0 2.3=100 HG2 GLU 131 - HD2 PRO 129 far 0 97 0 - 7.1-7.4 HG2 MET 113 - HD2 PRO 129 far 0 96 0 - 9.1-9.8 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 4.1-4.1 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 3 assignments used, quality = 1.00: * HB2 PRO 129 + HD3 PRO 129 OK 100 100 100 100 4.0-4.0 3.0=100 HB2 GLU 131 - HD3 PRO 129 far 0 97 0 - 7.6-7.7 HG2 GLU 122 - HD3 PRO 129 far 0 100 0 - 9.8-12.6 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 3.9-3.9 3.0=100 HB2 GLU 120 - HD3 PRO 129 far 0 87 0 - 9.4-11.9 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 2.7-2.7 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 2 assignments used, quality = 1.00: * HG3 PRO 129 + HD3 PRO 129 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 GLU 131 - HD3 PRO 129 far 0 97 0 - 6.8-7.0 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 2 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 - 7.4-7.5 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 - 7.8-10.3 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 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 4371 from cnoeabs.peaks (2.26, 4.61, 65.40 ppm; 4.09 A increased from 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 HG2 GLU 131 - HA PRO 129 far 0 97 0 - 5.7-5.9 HG2 MET 113 - HA PRO 129 far 0 96 0 - 6.5-7.1 HB3 MET 113 - HA PRO 129 far 0 99 0 - 8.1-9.0 Violated in 0 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 3.6-3.6 3.6=100 HD3 PRO 129 + HA PRO 129 OK 83 83 100 100 4.1-4.1 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 4.1-4.1 3.6=100 HD2 PRO 129 + HA PRO 129 OK 83 83 100 100 3.6-3.6 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 - 9.6-12.1 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 3 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 - 8.6-9.4 HB2 MET 113 - HB2 PRO 129 far 0 87 0 - 9.9-10.5 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 HG2 MET 113 - HB2 PRO 129 far 0 96 0 - 7.5-8.1 HG2 GLU 131 - HB2 PRO 129 far 0 97 0 - 7.9-8.1 HB3 MET 113 - HB2 PRO 129 far 0 99 0 - 9.7-10.6 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 2 assignments used, quality = 1.00: * HD2 PRO 129 + HB2 PRO 129 OK 100 100 100 100 3.9-3.9 3.0=100 HD3 PRO 129 + HB2 PRO 129 OK 83 83 100 100 4.0-4.0 3.0=100 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 2 assignments used, quality = 1.00: * HD3 PRO 129 + HB2 PRO 129 OK 100 100 100 100 4.0-4.0 3.0=100 HD2 PRO 129 + HB2 PRO 129 OK 83 83 100 100 3.9-3.9 3.0=100 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 3.6-3.7 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 - 8.7-9.8 HD2 ARG 49 - HB3 PRO 129 far 0 99 0 - 9.0-11.1 HG2 GLU 122 - HB3 PRO 129 far 0 100 0 - 9.2-11.8 HB2 GLU 131 - HB3 PRO 129 far 0 97 0 - 9.4-9.4 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 - 9.3-9.9 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 HG2 MET 113 - HB3 PRO 129 far 0 96 0 - 6.8-7.4 HG2 GLU 131 - HB3 PRO 129 far 0 97 0 - 7.8-8.0 HB3 MET 113 - HB3 PRO 129 far 0 99 0 - 9.1-10.0 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 3.0-3.0 3.0=100 HD3 PRO 129 + HB3 PRO 129 OK 83 83 100 100 3.9-3.9 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 3.9-3.9 3.0=100 HD2 PRO 129 + HB3 PRO 129 OK 83 83 100 100 3.0-3.0 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 4.3-4.4 4.1=100 Violated in 0 structures by 0.00 A. Peak 4391 from cnoeabs.peaks (4.61, 2.17, 27.79 ppm; 4.03 A increased from 3.79 A): 1 out of 2 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 far 0 31 0 - 4.9-5.4 Violated in 0 structures by 0.00 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 HB3 GLU 142 - HB3 LYS 86 far 0 48 0 - 7.8-9.8 HG2 GLU 122 - HG2 PRO 129 far 0 100 0 - 8.7-11.5 HD2 ARG 49 - HG2 PRO 129 far 0 99 0 - 9.5-11.5 HG2 PRO 118 - HG2 PRO 129 far 0 97 0 - 9.7-10.8 HB2 GLU 131 - HG2 PRO 129 far 0 97 0 - 9.8-9.9 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 - 9.2-11.6 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 7 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 - 7.9-10.7 HG3 GLU 142 - HB3 LYS 86 far 0 60 0 - 8.2-11.3 HG3 GLU 90 - HB3 LYS 86 far 0 64 0 - 8.5-9.5 HG2 GLU 131 - HG2 PRO 129 far 0 97 0 - 8.6-8.9 HG2 MET 113 - HG2 PRO 129 far 0 96 0 - 9.1-9.7 HG3 GLU 81 - HB3 LYS 86 far 0 41 0 - 9.7-11.4 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 4 assignments used, quality = 1.00: * HD2 PRO 129 + HG2 PRO 129 OK 100 100 100 100 2.3-2.3 2.3=100 HD3 PRO 129 + HG2 PRO 129 OK 83 83 100 100 2.7-2.7 2.3=100 HA LYS 86 + HB3 LYS 86 OK 61 61 100 100 2.3-3.0 3.0=100 HA2 GLY 143 - HB3 LYS 86 far 0 60 0 - 9.4-14.3 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 6 assignments used, quality = 1.00: * HD3 PRO 129 + HG2 PRO 129 OK 100 100 100 100 2.7-2.7 2.3=100 HD2 PRO 129 + HG2 PRO 129 OK 83 83 100 100 2.3-2.3 2.3=100 HA LYS 86 + HB3 LYS 86 OK 61 61 100 100 2.3-3.0 3.0=100 HA PHE 106 - HB3 LYS 86 far 0 54 0 - 7.9-10.5 HA3 GLY 143 - HB3 LYS 86 far 0 31 0 - 8.7-13.8 HA2 GLY 143 - HB3 LYS 86 far 0 62 0 - 9.4-14.3 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 - 8.6-8.7 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 1 assignment used, quality = 1.00: * HB3 PRO 129 + HG3 PRO 129 OK 100 100 100 100 3.0-3.0 2.3=100 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 1 assignment used, quality = 1.00: * HG2 PRO 129 + HG3 PRO 129 OK 100 100 100 100 1.8-1.8 1.8=100 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 3.0-3.0 2.3=100 HD3 PRO 129 + HG3 PRO 129 OK 83 83 100 100 2.3-2.3 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 2.3-2.3 2.3=100 HD2 PRO 129 + HG3 PRO 129 OK 83 83 100 100 3.0-3.0 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 2.9-2.9 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 2.8-2.8 3.0=100 HB2 ASN 128 - HA ASN 130 far 0 68 0 - 6.4-6.4 Violated in 0 structures by 0.00 A. Peak 4410 from cnoeabs.peaks (2.94, 4.57, 55.90 ppm; 3.00 A increased from 2.82 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 130 + HA ASN 130 OK 100 100 100 100 2.9-2.9 3.0=97, 1.8/4418=67...(15) Violated in 0 structures by 0.00 A. Peak 4414 from cnoeabs.peaks (8.04, 4.57, 55.90 ppm; 4.32 A increased from 3.84 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 133 + HA ASN 130 OK 100 100 100 100 4.0-4.1 7674=100, 7671/7658=58...(10) Violated in 0 structures by 0.00 A. Peak 4415 from cnoeabs.peaks (2.14, 4.57, 55.90 ppm; 4.36 A increased from 3.88 A): 2 out of 2 assignments used, quality = 0.99: HB3 GLN 133 + HA ASN 130 OK 93 100 100 93 3.9-4.4 4.0/7674=53, 4529=52...(5) * HB2 GLN 133 + HA ASN 130 OK 86 100 95 91 4.2-4.7 4.0/7674=53, 4539=48...(4) Violated in 0 structures by 0.00 A. Peak 4416 from cnoeabs.peaks (2.14, 4.57, 55.90 ppm; 4.36 A increased from 3.88 A): 2 out of 2 assignments used, quality = 0.99: * HB3 GLN 133 + HA ASN 130 OK 93 100 100 93 3.9-4.4 4.0/7674=53, 4529=52...(5) HB2 GLN 133 + HA ASN 130 OK 86 100 95 91 4.2-4.7 4.0/7674=53, 4539=48...(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 3.3-3.4 7625/1.8=82, 4.0=69...(16) 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 2.8-2.8 3.0=99, 4410/1.8=68...(16) Violated in 0 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 3.3-3.5 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 4.0-4.0 3.4=100 HD22 ASN 128 - HB2 ASN 130 far 0 100 0 - 5.2-5.6 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 3.1-3.2 7645=100, 7646/1.8=80...(11) 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 2.1-2.2 7625=100, 4417/1.8=74...(16) Violated in 0 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 2.9-2.9 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 far 0 68 0 - 4.2-4.3 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 2.1-2.2 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 3.4-3.5 3.4=100 HD22 ASN 128 - HB3 ASN 130 far 0 100 0 - 4.9-5.3 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 3.0-3.1 7646=100, 7645/1.8=81...(11) 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 2.9-2.9 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 2.3-2.4 3.0=100 HB2 PRO 129 - HA GLU 131 far 0 97 0 - 8.0-8.0 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 2.5-2.6 3.0=100 HG3 GLU 131 + HA GLU 131 OK 96 96 100 100 3.8-3.8 4462=75, 1.8/4455=69...(22) Violated in 0 structures by 0.00 A. Peak 4435 from cnoeabs.peaks (2.27, 4.14, 58.26 ppm; 3.73 A increased from 3.31 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 131 + HA GLU 131 OK 100 100 100 100 3.6-3.6 4455=100, 1.8/4462=71...(17) HG3 PRO 129 - HA GLU 131 far 0 97 0 - 7.7-7.8 Violated in 0 structures by 0.00 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 3.8-3.8 4462=80, 1.8/4455=69...(22) HB3 GLU 131 + HA GLU 131 OK 96 96 100 100 2.5-2.6 3.0=100 HG3 GLN 133 - HA GLU 131 far 0 81 0 - 6.9-7.8 HG2 GLN 133 - HA GLU 131 far 0 83 0 - 7.1-7.4 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 97 99 100 98 4.0-4.1 10373/3.0=40...(19) 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 3.3-3.6 7711=100, 4575/4574=91...(17) HD21 ASN 128 + HA GLU 131 OK 64 65 100 97 4.0-4.1 ~10374=35, ~9512=33...(20) 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 2.3-2.8 4574=100, 4575/7711=43...(10) Violated in 0 structures by 0.00 A. Peak 4440 from cnoeabs.peaks (8.18, 2.09, 30.00 ppm; 3.76 A increased from 3.54 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 131 + HB2 GLU 131 OK 100 100 100 100 3.6-3.6 7650=100, 4447/1.8=69...(25) H GLU 142 + HB3 GLU 142 OK 82 82 100 100 3.3-3.6 7859=94, 7858/1.8=91...(12) H ARG 141 - HB3 GLU 142 far 0 70 0 - 5.8-6.4 H MET 11 - HB3 LYS 61 far 0 47 0 - 7.4-11.8 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 5 assignments used, quality = 1.00: * HA GLU 131 + HB2 GLU 131 OK 100 100 100 100 2.3-2.4 3.0=100 HB3 SER 44 - HB VAL 53 far 0 54 0 - 7.8-9.3 HB2 SER 44 - HB VAL 53 far 0 54 0 - 8.0-9.1 HA ARG 145 - HB3 GLU 142 far 0 68 0 - 8.8-11.2 HA LEU 64 - HB3 LYS 61 far 0 40 0 - 9.8-10.8 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 5 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 3.0-3.0 2.9=100 HG2 MET 11 - HB3 LYS 61 far 0 66 0 - 5.5-9.8 HG2 GLN 47 - HB VAL 53 far 0 35 0 - 7.7-9.8 HG3 GLN 47 - HB VAL 53 far 0 35 0 - 8.2-9.7 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 6 assignments used, quality = 1.00: * HG2 GLU 131 + HB2 GLU 131 OK 99 100 100 99 2.5-2.5 2.9=99 HG3 GLU 142 + HB3 GLU 142 OK 85 85 100 99 2.7-3.0 3.0=91, 4836/4834=45...(16) HG2 GLN 62 - HB3 LYS 61 far 0 64 0 - 4.6-8.3 HG3 GLN 62 - HB3 LYS 61 far 0 60 0 - 5.7-8.1 HG3 PRO 129 - HB2 GLU 131 far 0 97 0 - 8.6-8.7 HG3 GLU 81 - HB2 GLU 131 far 0 95 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 4445 from cnoeabs.peaks (2.44, 2.09, 30.00 ppm; 3.36 A): 2 out of 8 assignments used, quality = 1.00: * HG3 GLU 131 + HB2 GLU 131 OK 100 100 100 100 3.0-3.0 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 far 0 42 0 - 3.7-4.1 HG2 MET 11 - HB3 LYS 61 far 0 74 0 - 5.5-9.8 HG2 GLN 47 - HB VAL 53 far 0 56 0 - 7.7-9.8 HG3 GLN 47 - HB VAL 53 far 0 56 0 - 8.2-9.7 HG3 GLN 133 - HB2 GLU 131 far 0 81 0 - 8.8-9.7 HG2 GLN 133 - HB2 GLU 131 far 0 83 0 - 9.2-9.5 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 3 assignments used, quality = 1.00: * H LEU 132 + HB2 GLU 131 OK 100 100 100 100 4.0-4.0 7661=100, 7659/7650=76...(13) HD21 ASN 128 + HB2 GLU 131 OK 99 99 100 100 3.7-3.9 1.7/9512=64, 9514/2.9=58...(21) H GLN 62 + HB3 LYS 61 OK 73 74 100 98 3.8-4.6 4.6=92, 8294/8332=27...(10) 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 2.4-2.4 4.0=97, 7650/1.8=82...(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 2.5-2.6 3.0=100 HA LEU 126 - HB3 GLU 131 far 0 99 0 - 9.9-10.2 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 - 8.0-8.1 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 2 assignments used, quality = 1.00: * HG2 GLU 131 + HB3 GLU 131 OK 100 100 100 100 3.0-3.0 2.9=100 HG3 PRO 129 - HB3 GLU 131 far 0 97 0 - 7.2-7.3 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 3.8-3.9 7661/1.8=83, 4.6=79...(17) HD21 ASN 128 + HB3 GLU 131 OK 99 99 100 100 1.9-2.1 9514/2.9=53, 9513=48...(28) 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 3.5-3.6 7652=100, 4461/1.8=91...(21) H GLU 142 + HG3 GLU 142 OK 84 84 100 100 2.2-3.8 7861=98, 7860/1.8=83...(11) H ARG 141 - HG3 GLU 142 far 4 72 5 - 4.4-6.4 Violated in 0 structures by 0.00 A. Peak 4455 from cnoeabs.peaks (4.14, 2.27, 36.81 ppm; 3.69 A increased from 3.47 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 131 + HG2 GLU 131 OK 100 100 100 100 3.6-3.6 4435=99, 4462/1.8=69...(17) HA LYS 76 - HG3 GLU 75 far 0 65 0 - 5.0-5.0 HG1 THR 74 - HG3 GLU 75 far 0 38 0 - 5.0-5.1 HA LEU 126 - HG2 GLU 131 far 0 99 0 - 8.9-9.2 HA ARG 145 - HG3 GLU 142 far 0 70 0 - 9.0-12.6 HA TRP 88 - HG3 GLU 75 far 0 38 0 - 9.2-9.9 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 2.5-2.5 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 - 7.9-8.1 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 2 assignments used, quality = 1.00: * HB3 GLU 131 + HG2 GLU 131 OK 100 100 100 100 3.0-3.0 2.9=100 HG3 GLU 131 + HG2 GLU 131 OK 96 96 100 100 1.8-1.8 1.8=100 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): 1 out of 4 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 far 0 96 0 - 3.0-3.0 HG3 GLN 133 - HG2 GLU 131 far 0 81 0 - 8.8-9.2 HG2 GLN 133 - HG2 GLU 131 far 0 83 0 - 9.2-9.4 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 2.5-2.6 7663=100, 7659/7652=80...(19) HD21 ASN 128 + HG2 GLU 131 OK 99 99 100 100 4.3-4.5 9514=77, 1.7/9511=68...(23) H GLU 90 - HG3 GLU 75 far 0 36 0 - 8.5-9.2 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 2.4-2.5 7652/1.8=68, 7653=51...(23) Violated in 0 structures by 0.00 A. Peak 4462 from cnoeabs.peaks (4.14, 2.44, 36.81 ppm; 4.05 A increased from 3.60 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 131 + HG3 GLU 131 OK 100 100 100 100 3.8-3.8 4.2=93, 4455/1.8=84...(22) HA LEU 126 - HG3 GLU 131 far 0 99 0 - 8.5-8.7 HA3 GLY 125 - HG3 GLU 131 far 0 97 0 - 9.6-10.2 Violated in 0 structures by 0.00 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 3.0-3.0 2.9=100 HB2 PRO 129 - HG3 GLU 131 far 0 97 0 - 6.8-6.9 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 4 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 - 6.4-6.6 HG2 GLU 120 - HG3 GLU 131 far 0 71 0 - 9.0-11.2 HG3 GLU 81 - HG3 GLU 131 far 0 95 0 - 9.4-10.2 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 = 1.00: * H LEU 132 + HG3 GLU 131 OK 100 100 100 100 2.4-2.6 7663/1.8=76...(18) HD21 ASN 128 + HG3 GLU 131 OK 99 99 100 100 2.8-3.1 1.7/10401=61...(24) Violated in 0 structures by 0.00 A. Peak 4468 from cnoeabs.peaks (7.73, 4.08, 57.69 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 132 + HA LEU 132 OK 100 100 100 100 2.7-2.8 2.8=100 HD21 ASN 128 - HA LEU 132 far 0 99 0 - 6.8-6.9 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 1 assignment used, quality = 1.00: * HB2 LEU 132 + HA LEU 132 OK 100 100 100 100 2.3-2.4 2.9=100 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 6 assignments used, quality = 1.00: * HB3 LEU 132 + HA LEU 132 OK 100 100 100 100 3.0-3.0 2.9=100 HB ILE 136 - HA LEU 132 far 0 96 0 - 5.9-6.1 HG13 ILE 83 - HA LEU 132 far 0 97 0 - 6.3-6.6 HB2 LYS 24 - HA LEU 26 far 0 50 0 - 8.1-8.6 QE MET 68 - HA LEU 26 far 0 63 0 - 8.6-9.1 HB3 LEU 69 - HA LEU 26 far 0 59 0 - 9.8-10.4 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 3.3-3.3 3.7=100 HB2 ARG 35 - HA LYS 34 far 0 39 0 - 5.4-5.7 HB3 LEU 39 - HA LEU 26 far 0 77 0 - 6.0-6.8 HB2 ARG 35 - HA LEU 26 far 0 44 0 - 7.0-8.1 HB2 LEU 69 - HA LEU 26 far 0 76 0 - 8.5-9.2 HB VAL 82 - HA LEU 132 far 0 99 0 - 8.5-8.7 HB2 ARG 109 - HA LEU 132 far 0 100 0 - 9.1-9.9 HB3 LEU 39 - HA LYS 34 far 0 70 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 4473 from cnoeabs.peaks (0.40, 4.08, 57.69 ppm; 4.10 A increased from 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 - 8.6-8.8 Violated in 0 structures by 0.00 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 2.1-2.3 4511=100, 8755/8748=51...(18) QD1 ILE 56 - HA LEU 26 far 0 72 0 - 4.6-5.2 QD1 LEU 66 - HA LEU 26 far 0 71 0 - 6.9-7.4 QD1 ILE 58 - HA LEU 26 far 0 39 0 - 7.5-8.3 QG1 VAL 71 - HA LYS 34 far 0 69 0 - 9.1-10.2 QG2 ILE 58 - HA LEU 26 far 0 73 0 - 9.2-10.0 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 3.4-3.6 7728=100, 4587/4586=87...(15) H LEU 26 + HA LEU 26 OK 48 48 100 100 2.7-2.8 2.9=100 H PHE 38 + HA LYS 34 OK 43 51 100 84 3.5-4.0 3.6/10889=38...(10) H PHE 38 - HA LEU 26 far 0 57 0 - 9.8-10.4 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 2.8-3.1 4586=100, 9628/4511=53...(14) HG2 LYS 34 + HA LYS 34 OK 44 44 100 99 2.8-2.9 4.0=55, 6166/3.0=39...(26) HB2 LEU 29 - HA LEU 26 far 0 77 0 - 4.3-4.5 HB3 LEU 79 - HA LEU 132 far 0 65 0 - 5.6-5.8 HG3 PRO 57 - HA LEU 26 far 0 76 0 - 9.3-10.4 HB2 LEU 29 - HA LYS 34 far 0 70 0 - 9.5-10.8 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 2.6-2.7 3.6=100 HD21 ASN 128 - HB2 LEU 132 far 0 99 0 - 6.7-6.8 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 2.3-2.4 2.9=100 HD3 PRO 118 - HB2 LEU 132 far 0 96 0 - 9.4-10.0 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 3 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 - 7.0-7.4 HB ILE 136 - HB2 LEU 132 far 0 96 0 - 7.1-7.2 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 HB VAL 82 - HB2 LEU 132 far 0 99 0 - 9.0-9.3 HB2 ARG 109 - HB2 LEU 132 far 0 100 0 - 9.4-10.2 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 2.3-2.5 3.2=100 QG2 VAL 82 - HB2 LEU 132 far 0 73 0 - 8.9-9.1 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 2.3-2.4 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 3.8-3.8 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 2.4-2.4 3.6=100 HD21 ASN 128 - HB3 LEU 132 far 0 99 0 - 6.6-6.8 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 3.0-3.0 2.9=100 HD3 PRO 118 - HB3 LEU 132 far 0 96 0 - 9.4-10.1 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 1 assignment used, quality = 1.00: * HG LEU 132 + HB3 LEU 132 OK 100 100 100 100 2.5-2.5 3.0=100 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 1 assignment used, quality = 1.00: * QD2 LEU 132 + HB3 LEU 132 OK 100 100 100 100 2.1-2.4 3.2=100 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 2.3-2.4 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 4.4-4.4 7668=100, 7667/3.0=90...(13) HD21 ASN 128 - HG LEU 132 far 0 99 0 - 8.9-9.0 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 3.3-3.3 3.7=100 HA PRO 52 - HG2 ARG 49 far 0 67 0 - 5.5-6.6 HD3 PRO 118 - HG2 ARG 49 far 0 82 0 - 6.0-7.1 HA VAL 53 - HG2 ARG 49 far 0 89 0 - 8.5-9.7 HD3 PRO 118 - HG LEU 132 far 0 96 0 - 9.6-10.3 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 7 assignments used, quality = 1.00: * HB3 LEU 132 + HG LEU 132 OK 100 100 100 100 2.5-2.5 3.0=100 HB2 PRO 118 - HG2 ARG 49 far 0 89 0 - 4.4-6.6 HB ILE 136 - HG LEU 132 far 0 96 0 - 4.5-4.6 HG13 ILE 83 - HG LEU 132 far 0 97 0 - 6.6-6.9 HG2 PRO 52 - HG2 ARG 49 far 0 80 0 - 7.1-8.8 HB3 PRO 52 - HG2 ARG 49 far 0 81 0 - 7.7-9.1 HB3 GLU 122 - HG2 ARG 49 far 0 75 0 - 8.6-10.8 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 3 assignments used, quality = 1.00: * QD2 LEU 132 + HG LEU 132 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 82 - HG LEU 132 far 0 73 0 - 9.5-9.8 HG3 LYS 123 - HG2 ARG 49 far 0 88 0 - 9.7-12.4 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 3.0-3.1 7681=100, 7682/2.1=85...(17) H THR 51 + HG2 ARG 49 OK 45 46 100 97 2.0-3.9 4.4/6476=44, 8222=41...(11) Violated in 0 structures by 0.00 A. Peak 4502 from cnoeabs.peaks (7.73, 0.40, 25.33 ppm; 4.37 A increased from 3.88 A): 1 out of 2 assignments used, quality = 0.99: * H LEU 132 + QD2 LEU 132 OK 99 100 100 99 4.1-4.2 4.4=99 HD21 ASN 128 - QD2 LEU 132 far 0 99 0 - 7.6-7.7 Violated in 0 structures by 0.00 A. Peak 4503 from cnoeabs.peaks (4.08, 0.40, 25.33 ppm; 4.03 A increased from 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 - 6.1-6.6 Violated in 0 structures by 0.00 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 2.3-2.5 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 6 assignments used, quality = 1.00: * HB3 LEU 132 + QD2 LEU 132 OK 100 100 100 100 2.1-2.4 3.2=100 HB ILE 136 - QD2 LEU 132 far 0 96 0 - 5.5-5.7 HG13 ILE 83 - QD2 LEU 132 far 0 97 0 - 6.0-6.3 HB2 PRO 118 - QD2 LEU 132 far 0 100 0 - 8.2-9.0 HB3 GLU 122 - QD2 LEU 132 far 0 89 0 - 9.6-11.2 HB3 GLN 111 - QD2 LEU 132 far 0 68 0 - 10.0-10.7 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 4 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 - 6.7-7.2 HB VAL 82 - QD2 LEU 132 far 0 99 0 - 7.8-8.1 HG LEU 116 - QD2 LEU 132 far 0 71 0 - 9.1-9.5 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 - 8.8-9.4 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 3.7-3.8 7682=100, 7681/2.1=74...(20) Violated in 0 structures by 0.00 A. Peak 4510 from cnoeabs.peaks (7.73, 0.59, 23.59 ppm; 4.29 A increased from 4.04 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 132 + QD1 LEU 132 OK 100 100 100 100 4.1-4.2 4.1=100 HD21 ASN 128 - QD1 LEU 132 far 0 99 0 - 7.7-7.8 Violated in 0 structures by 0.00 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 2.1-2.3 4474=88, 8748/8755=46...(19) HD3 PRO 118 - QD1 LEU 132 far 0 96 0 - 8.0-8.5 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 2 assignments used, quality = 1.00: * HB2 LEU 132 + QD1 LEU 132 OK 100 100 100 100 2.3-2.4 3.2=100 HB3 LEU 87 - QD1 LEU 132 far 0 63 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 4513 from cnoeabs.peaks (1.92, 0.59, 23.59 ppm; 3.50 A): 1 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 HG13 ILE 83 - QD1 LEU 132 far 0 97 0 - 3.9-4.1 HB ILE 136 - QD1 LEU 132 far 0 96 0 - 4.6-4.6 HB2 ARG 140 - QD1 LEU 132 far 0 100 0 - 9.1-9.9 HB3 LEU 69 - QD1 LEU 132 far 0 85 0 - 9.9-10.3 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 4 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 - 5.4-6.0 HB VAL 82 - QD1 LEU 132 far 0 99 0 - 5.9-6.0 HG LEU 116 - QD1 LEU 132 far 0 71 0 - 9.5-10.0 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 - 6.2-6.5 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 2.4-2.5 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 2.4-2.5 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 2.5-2.9 4550=100, 7706/7703=45...(21) * HG2 GLN 133 + HA GLN 133 OK 100 100 100 100 3.7-3.8 1.8/4559=77, 4.0=77...(13) HG3 GLU 131 - HA GLN 133 far 0 83 0 - 7.8-8.0 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 2.5-2.9 4559=100, 7707/7703=45...(21) HG2 GLN 133 + HA GLN 133 OK 100 100 100 100 3.7-3.8 1.8/4559=77, 4.0=77...(13) HG3 GLU 131 - HA GLN 133 far 0 81 0 - 7.8-8.0 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 2 assignments used, quality = 1.00: * HE21 GLN 133 + HA GLN 133 OK 100 100 100 100 3.1-3.2 5.3=100 HZ2 TRP 88 - HA GLN 133 far 0 90 0 - 9.5-10.5 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 3.8-4.2 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 3.5-3.6 3.6=100 HD21 ASN 128 - HA GLN 133 far 0 65 0 - 9.6-9.7 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 - 9.4-10.1 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 2.7-2.8 4602=81, 2.5/9666=70...(17) HB3 LEU 132 - HA GLN 133 far 0 96 0 - 4.4-4.4 HB2 ARG 140 - HA GLN 133 far 0 92 0 - 8.3-9.0 HG13 ILE 83 - HA GLN 133 far 0 100 0 - 8.5-8.8 HB3 ARG 140 - HA GLN 133 far 0 83 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 4529 from cnoeabs.peaks (4.57, 2.14, 27.86 ppm; 4.26 A increased from 4.01 A): 2 out of 2 assignments used, quality = 0.99: HA ASN 130 + HB3 GLN 133 OK 94 100 100 94 3.9-4.4 4415=67, 7674/4.0=51...(5) * HA ASN 130 + HB2 GLN 133 OK 87 100 95 92 4.2-4.7 4416/1.8=53, 7674/4.0=51...(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 2.6-2.8 4.0=68, 7714/7716=57...(25) * H GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.3-2.5 4.0=68, 7686/1.8=40...(24) 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 2 assignments used, quality = 1.00: * HA GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-2.5 3.0=100 HA GLN 133 + HB3 GLN 133 OK 100 100 100 100 3.0-3.0 3.0=100 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 2.4-2.6 2.9=100 HG3 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-3.0 2.9=100 HG2 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.3-2.4 2.9=100 HG3 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.6-3.0 2.9=100 HG3 GLU 131 - HB3 GLN 133 far 0 83 0 - 7.2-7.4 HG3 GLU 131 - HB2 GLN 133 far 0 83 0 - 7.4-7.9 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: * HG3 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-3.0 2.9=100 HG2 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-2.6 2.9=100 HG3 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.6-3.0 2.9=100 HG2 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.3-2.4 2.9=100 HG3 GLU 131 - HB3 GLN 133 far 0 80 0 - 7.2-7.4 HG3 GLU 131 - HB2 GLN 133 far 0 81 0 - 7.4-7.9 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 4.3-5.2 4.5=100 HE22 GLN 133 + HB3 GLN 133 OK 100 100 100 100 4.5-5.3 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 2.3-2.7 7716=100, 4557/2.9=59...(25) * H ALA 134 + HB2 GLN 133 OK 100 100 100 100 3.6-4.0 7716/1.8=88, 4.5=63...(29) HD21 ASN 128 - HB3 GLN 133 far 0 65 0 - 8.0-8.2 HD21 ASN 128 - HB2 GLN 133 far 0 65 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 4539 from cnoeabs.peaks (4.57, 2.14, 27.86 ppm; 4.27 A increased from 4.02 A): 2 out of 2 assignments used, quality = 0.99: * HA ASN 130 + HB3 GLN 133 OK 94 100 100 94 3.9-4.4 4416=67, 7674/4.0=51...(5) HA ASN 130 + HB2 GLN 133 OK 87 100 95 92 4.2-4.7 4416/1.8=53, 7674/4.0=51...(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 2.6-2.8 4.0=68, 7714/7717=57...(25) H GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.3-2.5 4.0=68, 7686/1.8=40...(24) 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 2 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 2.4-2.5 3.0=100 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 2.3-2.4 2.9=100 HG3 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.6-3.0 2.9=100 HG2 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-2.6 2.9=100 HG3 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-3.0 2.9=100 HG3 GLU 131 - HB3 GLN 133 far 0 83 0 - 7.2-7.4 HG3 GLU 131 - HB2 GLN 133 far 0 83 0 - 7.4-7.9 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 2.6-3.0 2.9=100 HG2 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.3-2.4 2.9=100 HG3 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-3.0 2.9=100 HG2 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-2.6 2.9=100 HG3 GLU 131 - HB3 GLN 133 far 0 81 0 - 7.2-7.4 HG3 GLU 131 - HB2 GLN 133 far 0 80 0 - 7.4-7.9 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 4.5-5.3 4.5=100 HE22 GLN 133 + HB2 GLN 133 OK 100 100 100 100 4.3-5.2 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 2.3-2.7 7717=100, 4557/2.9=59...(25) H ALA 134 + HB2 GLN 133 OK 100 100 100 100 3.6-4.0 7717/1.8=88, 4.5=63...(30) HD21 ASN 128 - HB3 GLN 133 far 0 65 0 - 8.0-8.2 HD21 ASN 128 - HB2 GLN 133 far 0 65 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 4549 from cnoeabs.peaks (8.04, 2.42, 33.16 ppm; 4.49 A increased from 3.78 A): 2 out of 4 assignments used, quality = 1.00: * H GLN 133 + HG2 GLN 133 OK 100 100 100 100 4.6-4.6 4.5=97, ~4559=57...(22) H GLN 133 + HG3 GLN 133 OK 100 100 100 100 4.3-4.5 4.5=97, 2.8/4559=83...(22) H THR 51 - HG2 GLN 47 far 0 55 0 - 5.0-7.5 H THR 51 - HG3 GLN 47 far 0 55 0 - 5.8-6.6 Violated in 0 structures by 0.00 A. Peak 4550 from cnoeabs.peaks (3.83, 2.42, 33.16 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: HA GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.5-2.9 4.0=68, 7703/7706=42...(21) ! HA GLN 133 - HG2 GLN 133 far 15 100 15 - 3.7-3.8 HA3 GLY 50 - HG2 GLN 47 far 0 94 0 - 5.1-7.3 HA3 GLY 50 - HG3 GLN 47 far 0 94 0 - 5.7-8.1 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 5 assignments used, quality = 1.00: * HB2 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.4-2.6 2.9=100 HB3 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.3-2.4 2.9=100 HB2 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.6-3.0 2.9=100 HG3 PRO 118 - HG3 GLN 47 far 0 98 0 - 9.8-11.5 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 5 assignments used, quality = 1.00: * HB3 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.3-2.4 2.9=100 HB2 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.4-2.6 2.9=100 HB3 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.6-3.0 2.9=100 HB2 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.4-3.0 2.9=100 HG3 PRO 118 - HG3 GLN 47 far 0 98 0 - 9.8-11.5 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 2.1-2.1 3.5=100 * HE21 GLN 133 + HG2 GLN 133 OK 100 100 100 100 3.3-3.3 3.5=100 Violated in 0 structures by 0.00 A. Peak 4556 from cnoeabs.peaks (7.79, 2.42, 33.16 ppm; 3.54 A increased from 3.14 A): 1 out of 4 assignments used, quality = 1.00: HE22 GLN 133 + HG3 GLN 133 OK 100 100 100 100 3.4-3.4 3.5=100 ! HE22 GLN 133 - HG2 GLN 133 far 0 100 0 - 4.0-4.0 H SER 44 - HG2 GLN 47 far 0 58 0 - 5.7-7.6 H SER 44 - HG3 GLN 47 far 0 58 0 - 6.1-7.2 Violated in 0 structures by 0.00 A. Peak 4557 from cnoeabs.peaks (7.69, 2.42, 33.16 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.85: H ALA 134 + HG3 GLN 133 OK 85 100 85 100 3.8-4.7 7718=95, 7717/2.9=69...(25) ! H ALA 134 - HG2 GLN 133 far 0 100 0 - 4.5-4.6 Violated in 4 structures by 0.13 A. Peak 4558 from cnoeabs.peaks (8.04, 2.42, 33.16 ppm; 4.49 A increased from 3.78 A): 2 out of 4 assignments used, quality = 1.00: * H GLN 133 + HG3 GLN 133 OK 100 100 100 100 4.3-4.5 4.5=97, 2.8/4559=83...(22) H GLN 133 + HG2 GLN 133 OK 100 100 100 100 4.6-4.6 4.5=97, ~4559=57...(22) H THR 51 - HG2 GLN 47 far 0 54 0 - 5.0-7.5 H THR 51 - HG3 GLN 47 far 0 54 0 - 5.8-6.6 Violated in 0 structures by 0.00 A. Peak 4559 from cnoeabs.peaks (3.83, 2.42, 33.16 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.5-2.9 4.0=68, 7703/7707=42...(21) HA GLN 133 - HG2 GLN 133 far 15 100 15 - 3.7-3.8 HA3 GLY 50 - HG2 GLN 47 far 0 93 0 - 5.1-7.3 HA3 GLY 50 - HG3 GLN 47 far 0 93 0 - 5.7-8.1 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 5 assignments used, quality = 1.00: * HB2 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.6-3.0 2.9=100 HB2 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.4-2.6 2.9=100 HB3 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.3-2.4 2.9=100 HG3 PRO 118 - HG3 GLN 47 far 0 97 0 - 9.8-11.5 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 5 assignments used, quality = 1.00: * HB3 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.6-3.0 2.9=100 HB2 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.3-2.4 2.9=100 HB2 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.4-2.6 2.9=100 HG3 PRO 118 - HG3 GLN 47 far 0 97 0 - 9.8-11.5 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 2.1-2.1 3.5=100 HE21 GLN 133 + HG2 GLN 133 OK 100 100 100 100 3.3-3.3 3.5=100 Violated in 0 structures by 0.00 A. Peak 4565 from cnoeabs.peaks (7.79, 2.42, 33.16 ppm; 3.54 A increased from 3.14 A): 1 out of 4 assignments used, quality = 1.00: * HE22 GLN 133 + HG3 GLN 133 OK 100 100 100 100 3.4-3.4 3.5=100 HE22 GLN 133 - HG2 GLN 133 far 0 100 0 - 4.0-4.0 H SER 44 - HG2 GLN 47 far 0 57 0 - 5.7-7.6 H SER 44 - HG3 GLN 47 far 0 57 0 - 6.1-7.2 Violated in 0 structures by 0.00 A. Peak 4566 from cnoeabs.peaks (7.69, 2.42, 33.16 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.85: * H ALA 134 + HG3 GLN 133 OK 85 100 85 100 3.8-4.7 7719=95, 7717/2.9=69...(25) H ALA 134 - HG2 GLN 133 far 0 100 0 - 4.5-4.6 Violated in 4 structures by 0.13 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 2.7-2.8 2.8=100 HD21 ASN 128 - HA ALA 134 far 0 65 0 - 9.2-9.6 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; 3.77 A increased from 3.55 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 135 + HA ALA 134 OK 100 100 100 100 3.5-3.6 3.6=100 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 3.5-3.7 7756=88, 7768/4573=62...(15) 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 2.8-3.5 4651=100, 1.8/4573=79...(11) HB2 ASN 84 - HA ALA 134 far 0 83 0 - 9.9-10.2 Violated in 0 structures by 0.00 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 3.0-3.3 4657=96, 1.8/4651=66...(10) 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 2.3-2.8 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 2.0-2.2 7723=100, 7724/4578=35...(17) HD21 ASN 128 - QB ALA 134 far 0 65 0 - 5.9-6.3 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 1 assignment used, quality = 1.00: * HA ALA 134 + QB ALA 134 OK 100 100 100 100 2.1-2.1 2.1=100 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 2.5-2.6 7733=95, 7724/4575=50...(16) Violated in 0 structures by 0.00 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 2.8-2.8 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 - 6.5-7.8 HG2 LYS 93 - HA LEU 95 far 0 85 0 - 7.5-7.8 HG3 LYS 85 - HA ALA 135 far 0 100 0 - 9.0-9.5 HB3 LEU 79 - HA ALA 135 far 0 65 0 - 9.8-10.2 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 - 8.0-8.5 H GLU 142 - HA ALA 135 far 0 71 0 - 8.7-9.7 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 3.6-3.9 7781/4584=61...(12) H LEU 87 - HA ALA 135 far 0 68 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 4584 from cnoeabs.peaks (4.00, 4.26, 54.53 ppm; 3.84 A): 1 out of 6 assignments used, quality = 0.93: HB3 SER 138 + HA ALA 135 OK 93 100 100 93 2.6-3.2 9721/2.1=56...(7) ! HB2 SER 138 - HA ALA 135 poor 17 100 20 87 3.8-4.5 ~9721=39, 4.0/4583=39...(7) HA LEU 69 - HA LEU 95 far 0 86 0 - 6.4-7.0 HA GLU 81 - HA ALA 135 far 0 73 0 - 7.2-7.6 HB3 SER 127 - HA ALA 135 far 0 97 0 - 8.9-9.2 HA VAL 63 - HA LEU 95 far 0 47 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 4585 from cnoeabs.peaks (4.00, 4.26, 54.53 ppm; 3.84 A): 1 out of 6 assignments used, quality = 0.93: * HB3 SER 138 + HA ALA 135 OK 93 100 100 93 2.6-3.2 9721/2.1=56...(7) HB2 SER 138 - HA ALA 135 poor 17 100 20 87 3.8-4.5 ~9721=39, 4.0/4583=39...(7) HA LEU 69 - HA LEU 95 far 0 86 0 - 6.4-7.0 HA GLU 81 - HA ALA 135 far 0 73 0 - 7.2-7.6 HB3 SER 127 - HA ALA 135 far 0 97 0 - 8.9-9.2 HA VAL 63 - HA LEU 95 far 0 47 0 - 9.9-10.6 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 2.8-3.1 4477=71, 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 2.2-2.2 7735=92, 7743/7745=36...(20) H THR 110 - QB ALA 135 far 0 60 0 - 8.9-9.5 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 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 0 100 0 - 6.5-6.9 HA3 GLY 78 - QB ALA 135 far 0 87 0 - 7.6-8.5 HA ARG 140 - QB ALA 135 far 0 92 0 - 8.7-9.2 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 2.5-2.6 7745=100, 7748/10319=57...(19) H ARG 141 - QB ALA 135 far 0 90 0 - 8.0-8.5 H GLU 142 - QB ALA 135 far 0 71 0 - 8.7-9.4 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 2.8-2.8 2.9=100 H ARG 141 - HA ILE 136 far 0 90 0 - 6.2-6.8 H GLU 142 - HA ILE 136 far 0 71 0 - 7.8-8.2 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 - 5.4-6.3 HG13 ILE 83 - HA ILE 136 far 0 100 0 - 5.8-6.1 HB3 ARG 140 - HA ILE 136 far 0 83 0 - 6.8-7.3 HB3 ARG 141 - HA ILE 136 far 0 73 0 - 7.6-8.3 HB3 LEU 132 - HA ILE 136 far 0 96 0 - 8.2-8.3 HB2 LYS 86 - HA ILE 136 far 0 100 0 - 9.7-10.6 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 2.4-2.4 4612=97, 2.3/4595=45...(23) QG2 ILE 83 + HA ILE 136 OK 58 65 100 89 2.1-2.4 7748/2.9=41...(13) QG2 VAL 80 - HA ILE 136 far 0 97 0 - 7.0-7.2 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 2.2-2.3 4620=75, 2.3/4612=71...(16) Violated in 0 structures by 0.00 A. Peak 4596 from cnoeabs.peaks (1.65, 3.71, 64.37 ppm; 3.56 A increased from 3.35 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 136 + HA ILE 136 OK 100 100 100 100 3.3-3.4 4628=92, 1.8/4595=80...(18) HG2 ARG 140 - HA ILE 136 far 0 100 0 - 4.0-5.2 HG3 ARG 141 - HA ILE 136 far 0 60 0 - 7.9-10.2 Violated in 0 structures by 0.00 A. Peak 4597 from cnoeabs.peaks (0.76, 3.71, 64.37 ppm; 3.45 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 136 + HA ILE 136 OK 100 100 100 100 3.3-3.5 4636=97, 2.1/4595=70...(22) QD1 LEU 79 - HA ILE 136 far 0 71 0 - 6.7-7.1 QD1 LEU 108 - HA ILE 136 far 0 97 0 - 9.5-10.7 Violated in 1 structures by 0.00 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 3.4-3.5 7787=100, 9727/4612=57...(15) H ILE 83 - HA ILE 136 far 0 65 0 - 6.9-7.1 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 2 assignments used, quality = 1.00: * HB2 ASN 139 + HA ILE 136 OK 100 100 100 100 2.6-3.1 4687=81, 7795/7787=65...(12) HB3 ASN 139 + HA ILE 136 OK 76 85 90 100 4.2-4.8 1.8/4687=70, 4.0/7787=54...(13) 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 3 assignments used, quality = 0.95: HB2 ASN 139 + HA ILE 136 OK 85 85 100 100 2.6-3.1 10336/4612=66...(12) * HB3 ASN 139 + HA ILE 136 OK 70 100 70 99 4.2-4.8 1.8/4687=65, 4695=61...(13) HB3 ASN 84 - HA ILE 136 far 0 76 0 - 8.6-9.0 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 2.7-2.8 4528=100, 9666/2.5=78...(17) HA THR 110 - HB ILE 136 far 0 83 0 - 8.0-9.2 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 2.4-2.4 7747=100, 4635/2.5=61...(41) H ARG 141 - HB ILE 136 far 0 90 0 - 7.3-7.8 H GLU 142 - HB ILE 136 far 0 71 0 - 9.5-10.0 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 - 4.0-4.3 QG2 VAL 80 - HB ILE 136 far 0 97 0 - 6.7-6.8 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 2.9-3.0 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): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 136 + HB ILE 136 OK 100 100 100 100 2.7-2.8 2.9=100 HG2 ARG 140 - HB ILE 136 far 0 100 0 - 4.7-5.7 HG3 ARG 141 - HB ILE 136 far 0 60 0 - 8.1-11.3 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 - 7.2-7.8 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 2.4-2.6 7761=100, 7762/2.1=74...(30) Violated in 0 structures by 0.00 A. Peak 4611 from cnoeabs.peaks (8.22, 0.88, 16.73 ppm; 3.84 A increased from 3.23 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 136 + QG2 ILE 136 OK 100 100 100 100 3.7-3.7 4.0=87, 7747/2.1=87...(38) H ARG 141 - QG2 ILE 136 far 0 90 0 - 5.3-5.7 H GLU 142 - QG2 ILE 136 far 0 71 0 - 7.0-7.3 Violated in 0 structures by 0.00 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 2.4-2.4 3.2=73, 4595/2.3=47...(23) HA THR 107 - QG2 ILE 136 far 0 100 0 - 8.0-9.2 HA LEU 108 - QG2 ILE 136 far 0 93 0 - 9.6-10.7 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 6 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 far 0 92 0 - 3.4-4.3 HB3 ARG 140 - QG2 ILE 136 far 0 83 0 - 4.3-4.9 HG13 ILE 83 - QG2 ILE 136 far 0 100 0 - 6.4-6.8 HB3 ARG 141 - QG2 ILE 136 far 0 73 0 - 6.8-7.3 HB3 LEU 132 - QG2 ILE 136 far 0 96 0 - 7.0-7.2 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 2 assignments used, quality = 1.00: * HG12 ILE 136 + QG2 ILE 136 OK 100 100 100 100 2.8-2.9 2.3=100 QD2 LEU 69 - QG2 ILE 136 far 0 85 0 - 9.7-10.5 Violated in 1 structures by 0.00 A. Peak 4616 from cnoeabs.peaks (1.65, 0.88, 16.73 ppm; 3.11 A): 2 out of 3 assignments used, quality = 1.00: * HG13 ILE 136 + QG2 ILE 136 OK 100 100 100 100 2.0-2.1 2.3=100 HG2 ARG 140 + QG2 ILE 136 OK 75 100 80 94 2.3-3.9 11574=43, 1.8/11016=33...(11) HG3 ARG 141 - QG2 ILE 136 far 0 60 0 - 6.2-9.0 Violated in 0 structures by 0.00 A. Peak 4617 from cnoeabs.peaks (0.76, 0.88, 16.73 ppm; 3.13 A increased from 2.50 A): 1 out of 5 assignments used, quality = 1.00: * QD1 ILE 136 + QG2 ILE 136 OK 100 100 100 100 3.0-3.1 3.0=100 QD1 LEU 79 - QG2 ILE 136 far 0 71 0 - 6.1-6.6 QD1 LEU 108 - QG2 ILE 136 far 0 97 0 - 8.6-9.6 QG2 VAL 73 - QG2 ILE 136 far 0 100 0 - 9.3-9.8 QD2 LEU 108 - QG2 ILE 136 far 0 68 0 - 9.7-10.6 Violated in 0 structures by 0.00 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 3.1-3.3 7762=100, 7761/2.1=70...(33) Violated in 0 structures by 0.00 A. Peak 4619 from cnoeabs.peaks (8.22, 0.99, 28.66 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 136 + HG12 ILE 136 OK 100 100 100 100 2.9-3.1 7749=100, 4635/2.1=78...(34) H ARG 141 - HG12 ILE 136 far 0 90 0 - 8.3-8.9 H GLU 142 - HG12 ILE 136 far 0 71 0 - 10.0-10.4 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 2 assignments used, quality = 1.00: * HA ILE 136 + HG12 ILE 136 OK 100 100 100 100 2.2-2.3 4595=100, 4612/2.3=81...(16) HA THR 107 - HG12 ILE 136 far 0 100 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 4621 from cnoeabs.peaks (1.91, 0.99, 28.66 ppm; 3.88 A): 1 out of 6 assignments used, quality = 1.00: * HB ILE 136 + HG12 ILE 136 OK 100 100 100 100 2.9-3.0 2.9=100 HG13 ILE 83 - HG12 ILE 136 far 0 100 0 - 4.6-4.9 HB3 LEU 132 - HG12 ILE 136 far 0 96 0 - 6.7-6.9 HB2 ARG 140 - HG12 ILE 136 far 0 92 0 - 6.8-8.0 HB3 ARG 140 - HG12 ILE 136 far 0 83 0 - 8.2-8.8 HB3 ARG 141 - HG12 ILE 136 far 0 73 0 - 9.8-10.5 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 2.8-2.9 2.3=100 QG2 ILE 83 + HG12 ILE 136 OK 65 65 100 99 1.9-2.2 7748/7749=51...(13) QG2 VAL 80 - HG12 ILE 136 far 0 97 0 - 5.7-6.0 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 - 5.4-7.1 HG3 ARG 141 - HG12 ILE 136 far 0 60 0 - 9.9-12.4 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 4 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 - 5.1-5.5 QG2 VAL 73 - HG12 ILE 136 far 0 100 0 - 8.8-9.3 QD1 LEU 108 - HG12 ILE 136 far 0 97 0 - 8.9-10.0 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 4.7-4.8 7763=100, 7762/2.3=99...(26) Violated in 0 structures by 0.00 A. Peak 4627 from cnoeabs.peaks (8.22, 1.65, 28.66 ppm; 4.00 A increased from 3.55 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 136 + HG13 ILE 136 OK 100 100 100 100 3.9-4.0 7749/1.8=91, 4635/2.1=86...(33) H ARG 141 - HG13 ILE 136 far 0 90 0 - 8.8-9.4 Violated in 2 structures by 0.00 A. Peak 4628 from cnoeabs.peaks (3.71, 1.65, 28.66 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 136 + HG13 ILE 136 OK 100 100 100 100 3.3-3.4 4596=100, 4595/1.8=83...(18) HA ILE 91 - HD3 LYS 93 far 0 93 0 - 8.2-9.0 HA THR 107 - HG13 ILE 136 far 0 100 0 - 9.2-10.3 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 2.7-2.8 2.9=100 HB3 LYS 93 + HD3 LYS 93 OK 72 72 100 100 2.4-3.1 3.4=89, 2.9/3052=63...(65) HB3 ARG 89 - HD3 LYS 93 far 0 88 0 - 4.6-7.5 HB2 ARG 89 - HD3 LYS 93 far 0 72 0 - 5.1-7.2 HG13 ILE 83 - HG13 ILE 136 far 0 100 0 - 5.7-6.2 HB3 LEU 132 - HG13 ILE 136 far 0 96 0 - 6.6-6.8 HB2 ARG 140 - HG13 ILE 136 far 0 92 0 - 6.7-7.9 HB2 PRO 118 - HD3 LYS 48 far 0 51 0 - 7.8-9.6 HB3 ARG 140 - HG13 ILE 136 far 0 83 0 - 7.9-8.6 HG2 PRO 52 - HD3 LYS 48 far 0 30 0 - 8.0-11.5 HG2 PRO 52 - HD2 LYS 48 far 0 47 0 - 8.0-12.4 HB3 PRO 52 - HD3 LYS 48 far 0 32 0 - 8.1-10.9 HB3 PRO 52 - HD2 LYS 48 far 0 49 0 - 8.4-11.8 HB2 PRO 118 - HD2 LYS 48 far 0 75 0 - 8.6-11.2 HB3 GLU 122 - HD3 LYS 48 far 0 26 0 - 8.9-11.6 HB ILE 101 - HD3 LYS 93 far 0 89 0 - 9.0-11.6 QE MET 68 - HD3 LYS 93 far 0 93 0 - 9.1-9.7 HB3 GLU 122 - HD2 LYS 48 far 0 41 0 - 9.6-13.2 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 8 assignments used, quality = 1.00: * QG2 ILE 136 + HG13 ILE 136 OK 100 100 100 100 2.0-2.1 2.3=100 QG2 ILE 83 + HG13 ILE 136 OK 32 65 50 98 3.2-3.8 3.1/10023=47...(13) QG2 VAL 80 - HG13 ILE 136 far 0 97 0 - 6.4-6.6 QD1 ILE 101 - HD3 LYS 93 far 0 94 0 - 7.0-8.3 QD1 LEU 97 - HD3 LYS 93 far 0 94 0 - 7.5-8.7 HB3 LEU 42 - HD3 LYS 48 far 0 46 0 - 9.5-10.8 QG2 ILE 101 - HD3 LYS 93 far 0 95 0 - 9.5-11.6 HB3 LEU 42 - HD2 LYS 48 far 0 69 0 - 9.6-12.0 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 1 assignment used, quality = 1.00: * HG12 ILE 136 + HG13 ILE 136 OK 100 100 100 100 1.8-1.8 1.8=100 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 9 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 - 5.3-5.9 QD1 LEU 108 - HD3 LYS 93 far 0 90 0 - 7.7-8.9 QD1 LEU 72 - HD3 LYS 93 far 0 95 0 - 7.9-8.4 QD2 LEU 95 - HD3 LYS 93 far 0 72 0 - 8.0-8.7 QD2 LEU 108 - HD3 LYS 93 far 0 60 0 - 8.4-9.5 QD2 LEU 72 - HD3 LYS 93 far 0 93 0 - 8.5-9.0 QD1 LEU 108 - HG13 ILE 136 far 0 97 0 - 9.3-10.5 QG2 VAL 73 - HG13 ILE 136 far 0 100 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 4634 from cnoeabs.peaks (8.45, 1.65, 28.66 ppm; 5.26 A increased from 4.43 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + HG13 ILE 136 OK 100 100 100 100 5.0-5.2 7762/2.3=100...(26) Violated in 0 structures by 0.00 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 2.1-2.4 7751=95, 7747/2.5=65...(40) H ARG 141 - QD1 ILE 136 far 0 90 0 - 8.1-8.5 H GLU 142 - QD1 ILE 136 far 0 71 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 4636 from cnoeabs.peaks (3.71, 0.76, 13.00 ppm; 3.53 A increased from 3.32 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 136 + QD1 ILE 136 OK 100 100 100 100 3.3-3.5 4597=100, 4595/2.1=72...(22) HA THR 107 - QD1 ILE 136 far 0 100 0 - 9.3-10.2 HA LEU 108 - QD1 ILE 136 far 0 93 0 - 9.4-10.4 Violated in 1 structures by 0.00 A. Peak 4637 from cnoeabs.peaks (1.91, 0.76, 13.00 ppm; 2.96 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 96 0 - 3.7-3.9 HG13 ILE 83 - QD1 ILE 136 far 0 100 0 - 4.5-4.8 HB2 ARG 140 - QD1 ILE 136 far 0 92 0 - 7.0-7.6 HB3 ARG 140 - QD1 ILE 136 far 0 83 0 - 7.9-8.5 HB3 ARG 141 - QD1 ILE 136 far 0 73 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 4638 from cnoeabs.peaks (0.88, 0.76, 13.00 ppm; 3.13 A increased from 2.50 A): 2 out of 3 assignments used, quality = 1.00: * QG2 ILE 136 + QD1 ILE 136 OK 100 100 100 100 3.0-3.1 3.0=100 QG2 ILE 83 + QD1 ILE 136 OK 64 65 100 98 2.7-3.0 10319/9689=49...(16) QG2 VAL 80 - QD1 ILE 136 far 0 97 0 - 3.8-3.9 Violated in 0 structures by 0.00 A. Peak 4639 from cnoeabs.peaks (0.99, 0.76, 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 QD2 LEU 69 - QD1 ILE 136 far 0 85 0 - 8.9-9.4 QD1 LEU 116 - QD1 ILE 136 far 0 100 0 - 9.4-9.8 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 - 5.9-6.9 HG3 ARG 141 - QD1 ILE 136 far 0 60 0 - 8.9-11.3 HB2 LYS 114 - QD1 ILE 136 far 0 100 0 - 9.4-10.2 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 3.7-3.9 7765=90, 7761/2.5=81...(32) Violated in 0 structures by 0.00 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 2.8-2.8 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 2.6-2.7 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 3.0-3.0 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 1 assignment used, quality = 1.00: * H ARG 140 + HA ASP 137 OK 100 100 100 100 3.1-3.7 7814=100, 7824/4712=100...(13) Violated in 0 structures by 0.00 A. Peak 4649 from cnoeabs.peaks (1.93, 4.46, 56.38 ppm; 4.35 A increased from 4.10 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 140 + HA ASP 137 OK 100 100 100 100 2.4-4.4 4712=100, 7824/7814=75...(14) HB ILE 136 + HA ASP 137 OK 92 92 100 100 4.3-4.4 2.1/9679=90, 7761/2.9=78...(24) Violated in 0 structures by 0.00 A. Peak 4650 from cnoeabs.peaks (1.89, 4.46, 56.38 ppm; 4.43 A increased from 4.17 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ARG 140 + HA ASP 137 OK 100 100 100 100 3.8-4.5 4722=88, 1.8/4712=80...(12) HB ILE 136 + HA ASP 137 OK 83 83 100 100 4.3-4.4 2.1/9679=91, 7761/2.9=71...(24) HB3 ARG 141 - HA ASP 137 far 0 100 0 - 4.8-5.7 HB2 ARG 144 - HA ASP 137 far 0 83 0 - 9.2-15.7 Violated in 0 structures by 0.00 A. Peak 4651 from cnoeabs.peaks (4.21, 2.69, 40.38 ppm; 3.69 A increased from 3.48 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 134 + HB2 ASP 137 OK 100 100 100 100 2.8-3.5 4572=100, 4573/1.8=80...(11) HA ARG 141 - HB2 ASP 137 far 0 63 0 - 7.5-8.4 Violated in 0 structures by 0.00 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 2.2-2.3 7767=100, 7768/1.8=74...(15) H GLY 15 - HB3 ASP 13 far 0 61 0 - 3.7-7.2 H GLY 15 - HB3 ASP 16 far 0 64 0 - 4.1-7.2 H LYS 61 - HB3 ASP 13 far 0 39 0 - 5.6-9.2 H LYS 61 - HB3 ASP 16 far 0 41 0 - 7.2-14.3 Violated in 0 structures by 0.00 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 2.6-2.7 3.0=100 HA ILE 58 - HB3 ASP 16 far 0 32 0 - 5.8-12.8 HA ILE 58 - HB3 ASP 13 far 0 31 0 - 8.0-12.1 HA ASN 84 - HB2 ASP 137 far 0 60 0 - 9.5-10.4 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 2 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 - 8.8-18.0 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 3 assignments used, quality = 1.00: * H SER 138 + HB2 ASP 137 OK 100 100 100 100 3.4-3.8 7778=100, 7779/1.8=96...(14) H HIS 14 + HB3 ASP 13 OK 63 64 100 98 2.7-4.6 4.5=84, 117/1.8=72, 4.6/6012=52 H HIS 14 - HB3 ASP 16 far 0 67 0 - 5.2-10.6 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 3.0-3.3 4573=100, 4651/1.8=75...(10) HA ARG 141 - HB3 ASP 137 far 0 63 0 - 7.0-7.7 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 2.7-3.0 7768=100, 7767/1.8=73...(16) 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 3.0-3.0 3.0=100 HA ASN 84 - HB3 ASP 137 far 0 60 0 - 8.9-9.7 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 2.4-2.8 7779=100, 7778/1.8=79...(15) 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 2.8-2.8 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: * HB2 SER 138 + HA SER 138 OK 97 100 100 97 2.7-2.9 3.0=86, ~7782=22...(11) HB3 SER 138 + HA SER 138 OK 97 100 100 97 2.8-3.0 3.0=86, 7781/2.9=46...(10) HA3 GLY 143 - HA SER 138 far 0 71 0 - 8.5-10.8 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: HB2 SER 138 + HA SER 138 OK 97 100 100 97 2.7-2.9 3.0=86, ~7782=22...(11) * HB3 SER 138 + HA SER 138 OK 97 100 100 97 2.8-3.0 3.0=86, 7781/2.9=46...(10) HA3 GLY 143 - HA SER 138 far 0 71 0 - 8.5-10.8 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): 3 out of 15 assignments used, quality = 1.00: HA SER 138 + HB2 SER 138 OK 100 100 100 100 2.7-2.9 3.0=100 HA SER 138 + HB3 SER 138 OK 100 100 100 100 2.8-3.0 3.0=100 HA ALA 135 + HB3 SER 138 OK 92 100 100 92 2.6-3.2 4584=55, 2.1/9721=40...(8) ! HA ALA 135 - HB2 SER 138 far 0 100 0 - 3.8-4.5 HB THR 102 - HB2 SER 103 far 0 24 0 - 5.1-7.0 HB THR 99 - HB3 SER 100 far 0 80 0 - 5.7-6.9 HA GLU 142 - HB2 SER 138 far 0 95 0 - 6.9-8.7 HA ARG 140 - HB2 SER 138 far 0 92 0 - 7.7-8.1 HB THR 92 - HB3 SER 100 far 0 64 0 - 7.7-10.0 HA ARG 141 - HB2 SER 138 far 0 73 0 - 7.8-8.1 HA ARG 140 - HB3 SER 138 far 0 92 0 - 7.9-8.5 HA ARG 141 - HB3 SER 138 far 0 73 0 - 8.2-8.6 HA GLU 142 - HB3 SER 138 far 0 95 0 - 8.2-9.9 HA ARG 140 - HB2 SER 103 far 0 42 0 - 8.4-11.6 HB THR 102 - HB3 SER 100 far 0 41 0 - 8.5-10.0 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 3 assignments used, quality = 1.00: H SER 138 + HB3 SER 138 OK 100 100 100 100 2.1-2.2 7782=100, 7790/4.7=35...(16) * H SER 138 + HB2 SER 138 OK 100 100 100 100 3.2-3.5 7782/1.8=85, 4.0=68...(17) H THR 107 + HB2 SER 103 OK 21 48 55 78 3.1-4.2 7244/10217=32...(8) Violated in 0 structures by 0.00 A. Peak 4670 from cnoeabs.peaks (4.26, 4.00, 62.89 ppm; 3.33 A): 3 out of 14 assignments used, quality = 1.00: * HA SER 138 + HB2 SER 138 OK 100 100 100 100 2.7-2.9 3.0=100 HA SER 138 + HB3 SER 138 OK 100 100 100 100 2.8-3.0 3.0=100 HA ALA 135 + HB3 SER 138 OK 92 100 100 92 2.6-3.2 4584=55, 2.1/9721=40...(8) HA ALA 135 - HB2 SER 138 far 0 100 0 - 3.8-4.5 HB THR 99 - HB3 SER 100 far 0 80 0 - 5.7-6.9 HA GLU 142 - HB2 SER 138 far 0 90 0 - 6.9-8.7 HA ARG 140 - HB2 SER 138 far 0 96 0 - 7.7-8.1 HB THR 92 - HB3 SER 100 far 0 58 0 - 7.7-10.0 HA ARG 141 - HB2 SER 138 far 0 65 0 - 7.8-8.1 HA ARG 140 - HB3 SER 138 far 0 96 0 - 7.9-8.5 HA ARG 141 - HB3 SER 138 far 0 65 0 - 8.2-8.6 HA GLU 142 - HB3 SER 138 far 0 90 0 - 8.2-9.9 HA ARG 89 - HB3 SER 100 far 0 41 0 - 8.2-10.3 HA ARG 140 - HB2 SER 103 far 0 45 0 - 8.4-11.6 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 3.0-3.5 7790/7781=85, 4.7=85...(16) * H ASN 139 + HB2 SER 138 OK 100 100 100 100 3.1-3.6 4.7=85, 7790/4.0=69...(11) H ILE 83 - HB3 SER 138 far 0 65 0 - 8.9-9.3 H ILE 83 - HB2 SER 138 far 0 65 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 4674 from cnoeabs.peaks (4.26, 4.00, 62.89 ppm; 3.32 A): 3 out of 15 assignments used, quality = 1.00: HA SER 138 + HB2 SER 138 OK 100 100 100 100 2.7-2.9 3.0=100 HA SER 138 + HB3 SER 138 OK 100 100 100 100 2.8-3.0 3.0=100 * HA ALA 135 + HB3 SER 138 OK 92 100 100 92 2.6-3.2 4584=55, 2.1/9721=40...(8) HA ALA 135 - HB2 SER 138 far 0 100 0 - 3.8-4.5 HB THR 102 - HB2 SER 103 far 0 24 0 - 5.1-7.0 HB THR 99 - HB3 SER 100 far 0 80 0 - 5.7-6.9 HA GLU 142 - HB2 SER 138 far 0 95 0 - 6.9-8.7 HA ARG 140 - HB2 SER 138 far 0 92 0 - 7.7-8.1 HB THR 92 - HB3 SER 100 far 0 64 0 - 7.7-10.0 HA ARG 141 - HB2 SER 138 far 0 73 0 - 7.8-8.1 HA ARG 140 - HB3 SER 138 far 0 92 0 - 7.9-8.5 HA ARG 141 - HB3 SER 138 far 0 73 0 - 8.2-8.6 HA GLU 142 - HB3 SER 138 far 0 95 0 - 8.2-9.9 HA ARG 140 - HB2 SER 103 far 0 42 0 - 8.4-11.6 HB THR 102 - HB3 SER 100 far 0 41 0 - 8.5-10.0 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 3 assignments used, quality = 1.00: * H SER 138 + HB3 SER 138 OK 100 100 100 100 2.1-2.2 7782=100, 7790/4.7=35...(16) H SER 138 + HB2 SER 138 OK 100 100 100 100 3.2-3.5 7782/1.8=85, 4.0=68...(17) H THR 107 + HB2 SER 103 OK 21 48 55 78 3.1-4.2 7244/10217=32...(8) Violated in 0 structures by 0.00 A. Peak 4676 from cnoeabs.peaks (4.26, 4.00, 62.89 ppm; 3.33 A): 3 out of 14 assignments used, quality = 1.00: HA SER 138 + HB2 SER 138 OK 100 100 100 100 2.7-2.9 3.0=100 * HA SER 138 + HB3 SER 138 OK 100 100 100 100 2.8-3.0 3.0=100 HA ALA 135 + HB3 SER 138 OK 92 100 100 92 2.6-3.2 4584=55, 2.1/9721=40...(8) HA ALA 135 - HB2 SER 138 far 0 100 0 - 3.8-4.5 HB THR 99 - HB3 SER 100 far 0 80 0 - 5.7-6.9 HA GLU 142 - HB2 SER 138 far 0 90 0 - 6.9-8.7 HA ARG 140 - HB2 SER 138 far 0 96 0 - 7.7-8.1 HB THR 92 - HB3 SER 100 far 0 58 0 - 7.7-10.0 HA ARG 141 - HB2 SER 138 far 0 65 0 - 7.8-8.1 HA ARG 140 - HB3 SER 138 far 0 96 0 - 7.9-8.5 HA ARG 141 - HB3 SER 138 far 0 65 0 - 8.2-8.6 HA GLU 142 - HB3 SER 138 far 0 90 0 - 8.2-9.9 HA ARG 89 - HB3 SER 100 far 0 41 0 - 8.2-10.3 HA ARG 140 - HB2 SER 103 far 0 45 0 - 8.4-11.6 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 3.0-3.5 7790/7781=85, 4.7=85...(16) H ASN 139 + HB2 SER 138 OK 100 100 100 100 3.1-3.6 4.7=85, 7790/4.0=69...(11) H ILE 83 - HB3 SER 138 far 0 65 0 - 8.9-9.3 H ILE 83 - HB2 SER 138 far 0 65 0 - 9.1-9.9 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 - 7.4-8.4 H ILE 83 - HA ASN 139 far 0 65 0 - 9.5-10.1 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, 7795/3.0=46...(12) HB3 ASN 139 + HA ASN 139 OK 85 85 100 100 2.5-2.7 3.0=97, 3.5/7808=30...(11) 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 2.5-2.7 3.0=88, 3.5/7808=28...(11) HB2 ASN 139 + HA ASN 139 OK 84 85 100 98 3.0-3.0 3.0=88, 7796/3.0=45...(10) HB3 ASN 84 - HA ASN 139 far 0 76 0 - 8.8-9.5 HB3 ASN 84 - HA LEU 87 far 0 29 0 - 9.0-9.8 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 3.5-3.6 3.6=100 H ARG 145 - HA ASN 139 far 0 93 0 - 9.2-13.4 H VAL 73 - HA LEU 87 far 0 46 0 - 9.7-10.9 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 3 assignments used, quality = 1.00: * HA ILE 136 + HB2 ASN 139 OK 100 100 100 100 2.6-3.1 4600=70, 7787/7795=63...(12) HA ILE 136 + HB3 ASN 139 OK 49 61 80 99 4.2-4.8 4600/1.8=55, 7787/4.0=51...(13) HA THR 107 - HB3 ASN 139 far 0 61 0 - 9.7-11.5 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 2.2-2.4 7795=100, 3.0/4682=35...(18) H ASN 139 + HB3 ASN 139 OK 61 61 100 99 3.5-3.6 7796/1.8=82, 4.0=63...(15) H ILE 83 - HB2 ASN 139 far 0 65 0 - 7.9-8.3 H ILE 83 - HB3 ASN 139 far 0 33 0 - 8.5-9.1 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 2.5-2.7 3.0=100 HG1 THR 110 - HB2 ASN 139 far 0 99 0 - 8.4-10.8 HG1 THR 110 - HB3 ASN 139 far 0 59 0 - 8.5-10.7 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 3 assignments used, quality = 1.00: * HD21 ASN 139 + HB2 ASN 139 OK 100 100 100 100 2.4-3.6 3.5=100 HD21 ASN 139 + HB3 ASN 139 OK 61 61 100 100 3.5-4.1 3.5=100 QD PHE 38 - HB2 ASP 40 far 0 69 0 - 7.0-7.4 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 2.4-3.6 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 - 5.8-6.4 H ILE 83 - HB2 ASN 139 far 0 100 0 - 7.9-8.3 H ILE 83 - HB3 ASN 139 far 0 61 0 - 8.5-9.1 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 4 assignments used, quality = 1.00: * H ARG 140 + HB2 ASN 139 OK 100 100 100 100 2.4-3.0 4.6=80, 3.1/7795=80...(18) H ARG 140 + HB3 ASN 139 OK 61 61 100 100 2.8-3.8 4.6=80, ~7796=51...(20) H ARG 145 - HB3 ASN 139 far 0 52 0 - 8.5-15.1 H ARG 145 - HB2 ASN 139 far 0 93 0 - 9.8-16.0 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 3 assignments used, quality = 0.96: * HA ILE 136 + HB3 ASN 139 OK 89 100 90 99 4.2-4.8 4600/1.8=56, 7787/4.0=53...(13) HA ILE 136 + HB2 ASN 139 OK 61 61 100 100 2.6-3.1 4612/10336=68...(12) HA THR 107 - HB3 ASN 139 far 0 100 0 - 9.7-11.5 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 100 100 100 100 3.5-3.6 7796/1.8=84, 4.0=67...(15) H ASN 139 + HB2 ASN 139 OK 61 61 100 100 2.2-2.4 7796=100, 10491/3.5=31...(18) H ILE 83 - HB2 ASN 139 far 0 33 0 - 7.9-8.3 H ILE 83 - HB3 ASN 139 far 0 65 0 - 8.5-9.1 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 2.5-2.7 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 - 8.4-10.8 HG1 THR 110 - HB3 ASN 139 far 0 99 0 - 8.5-10.7 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 2.4-3.6 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 2.4-3.6 3.5=100 H ILE 83 - HB2 ASN 139 far 0 61 0 - 7.9-8.3 H ILE 83 - HB3 ASN 139 far 0 100 0 - 8.5-9.1 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 4 assignments used, quality = 1.00: * H ARG 140 + HB3 ASN 139 OK 100 100 100 100 2.8-3.8 4.6=90, ~7796=56...(18) H ARG 140 + HB2 ASN 139 OK 61 61 100 100 2.4-3.0 4.6=90, 3.1/7796=85...(17) H ARG 145 - HB3 ASN 139 far 0 93 0 - 8.5-15.1 H ARG 145 - HB2 ASN 139 far 0 52 0 - 9.8-16.0 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 2.8-2.8 2.9=100 H ARG 145 - HA ARG 140 far 0 93 0 - 6.2-13.5 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; 3.08 A increased from 2.90 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 140 + HA ARG 140 OK 100 100 100 100 2.3-3.0 3.0=100 HB ILE 136 - HA ARG 140 far 0 92 0 - 7.4-8.2 Violated in 0 structures by 0.00 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 2.4-2.6 3.0=91, 7825/2.9=36...(28) HB3 ARG 141 - HA ARG 140 far 0 100 0 - 5.5-5.7 HB2 ARG 144 - HA ARG 140 far 0 83 0 - 6.0-12.6 HB ILE 136 - HA ARG 140 far 0 83 0 - 7.4-8.2 Violated in 0 structures by 0.00 A. Peak 4707 from cnoeabs.peaks (1.65, 4.28, 57.11 ppm; 3.87 A increased from 3.09 A): 1 out of 4 assignments used, quality = 1.00: * HG2 ARG 140 + HA ARG 140 OK 100 100 100 100 2.7-3.7 3.8=100 HG3 ARG 141 - HA ARG 140 far 0 63 0 - 5.7-7.5 HG13 ILE 136 - HA ARG 140 far 0 100 0 - 7.8-8.7 HB2 ARG 145 - HA ARG 140 far 0 93 0 - 8.6-16.1 Violated in 0 structures by 0.00 A. Peak 4708 from cnoeabs.peaks (1.74, 4.28, 57.11 ppm; 3.11 A): 0 out of 3 assignments used, quality = 0.00: ! HG3 ARG 140 - HA ARG 140 far 0 100 0 - 3.7-4.0 HB3 ARG 144 - HA ARG 140 far 0 97 0 - 4.3-11.4 HB3 ARG 109 - HA ARG 140 far 0 87 0 - 9.1-10.4 Violated in 20 structures by 0.67 A. Peak 4709 from cnoeabs.peaks (3.22, 4.28, 57.11 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.45: * HD2 ARG 140 + HA ARG 140 OK 45 100 45 100 3.1-5.5 3.4/4706=72, 2.9/4707=64...(28) HD3 ARG 140 - HA ARG 140 poor 20 99 20 - 4.1-5.4 HD3 ARG 141 - HA ARG 140 far 0 89 0 - 5.9-8.8 HD2 ARG 141 - HA ARG 140 far 0 81 0 - 7.2-9.0 Violated in 15 structures by 0.64 A. Peak 4710 from cnoeabs.peaks (3.22, 4.28, 57.11 ppm; 4.00 A): 1 out of 5 assignments used, quality = 0.45: HD2 ARG 140 + HA ARG 140 OK 45 99 45 100 3.1-5.5 3.4/4706=72, 2.9/4707=64...(28) ! HD3 ARG 140 - HA ARG 140 poor 20 100 20 100 4.1-5.4 3.4/4706=72, 2.9/4707=64...(28) HD3 ARG 144 - HA ARG 140 far 0 65 0 - 5.6-12.9 HD3 ARG 141 - HA ARG 140 far 0 97 0 - 5.9-8.8 HD2 ARG 141 - HA ARG 140 far 0 93 0 - 7.2-9.0 Violated in 15 structures by 0.64 A. Peak 4711 from cnoeabs.peaks (8.20, 4.28, 57.11 ppm; 3.72 A increased from 3.31 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 141 + HA ARG 140 OK 100 100 100 100 3.5-3.6 3.6=100 H GLU 142 - HA ARG 140 poor 20 98 20 - 3.7-4.6 H ILE 136 - HA ARG 140 far 0 90 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 4712 from cnoeabs.peaks (4.46, 1.93, 30.10 ppm; 4.34 A increased from 4.09 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 137 + HB2 ARG 140 OK 100 100 100 100 2.4-4.4 7814/7824=74...(14) Violated in 2 structures by 0.00 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 2.6-2.8 7824=100, 7825/1.8=71...(39) H THR 51 - HB2 PRO 118 far 0 78 0 - 7.3-9.2 H ARG 145 - HB2 ARG 140 far 0 93 0 - 7.6-15.5 H GLN 47 - HB2 PRO 118 far 0 97 0 - 7.8-9.6 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 8 assignments used, quality = 1.00: * HA ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.3-3.0 3.0=100 HA PRO 118 + HB2 PRO 118 OK 97 97 100 100 2.7-2.7 2.3=100 HA PRO 118 - HB3 GLU 122 far 0 39 0 - 4.2-6.4 HA SER 138 - HB2 ARG 140 far 0 96 0 - 5.4-7.4 HA ARG 49 - HB2 PRO 118 far 0 97 0 - 7.0-8.4 HA GLU 142 - HB2 ARG 140 far 0 63 0 - 7.4-8.6 HA ALA 135 - HB2 ARG 140 far 0 92 0 - 8.6-9.7 HA2 GLY 50 - HB2 PRO 118 far 0 89 0 - 9.6-11.4 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 - 4.2-6.5 HB ILE 136 - HB2 ARG 140 far 0 83 0 - 6.1-6.6 HB2 ARG 144 - HB2 ARG 140 far 0 83 0 - 6.7-14.7 HB3 LYS 48 - HB2 PRO 118 far 0 84 0 - 7.3-10.8 HB2 LYS 48 - HB2 PRO 118 far 0 71 0 - 8.6-10.1 HB3 LYS 48 - HB3 GLU 122 far 0 31 0 - 9.5-13.0 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 9 assignments used, quality = 1.00: * HG2 ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.4-2.9 2.9=100 HG3 ARG 141 - HB2 ARG 140 far 0 63 0 - 3.8-8.3 HG13 ILE 136 - HB2 ARG 140 far 0 100 0 - 6.7-7.9 HD3 LYS 48 - HB2 PRO 118 far 0 82 0 - 7.8-9.6 HG2 ARG 124 - HB3 GLU 122 far 0 38 0 - 8.4-9.6 HD2 LYS 48 - HB2 PRO 118 far 0 92 0 - 8.6-11.2 HB2 ARG 145 - HB2 ARG 140 far 0 93 0 - 8.7-18.1 HD3 LYS 48 - HB3 GLU 122 far 0 30 0 - 8.9-11.6 HD2 LYS 48 - HB3 GLU 122 far 0 36 0 - 9.6-13.2 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 5 assignments used, quality = 1.00: * HG3 ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 ARG 49 - HB2 PRO 118 far 0 98 0 - 5.0-6.7 HB3 ARG 144 - HB2 ARG 140 far 0 97 0 - 5.4-13.6 HB3 ARG 109 - HB2 ARG 140 far 0 87 0 - 8.3-11.3 HB2 ARG 49 - HB3 GLU 122 far 0 40 0 - 8.7-11.3 Violated in 0 structures by 0.00 A. Peak 4719 from cnoeabs.peaks (3.22, 1.93, 30.10 ppm; 4.13 A increased from 3.89 A): 2 out of 9 assignments used, quality = 1.00: * HD2 ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.4-4.1 3.4=100 HD3 ARG 140 + HB2 ARG 140 OK 99 99 100 100 2.8-4.1 3.4=100 HD3 ARG 141 - HB2 ARG 140 far 4 89 5 - 3.8-8.8 HD2 ARG 141 - HB2 ARG 140 far 0 81 0 - 4.7-9.9 HG3 MET 46 - HB2 PRO 118 far 0 95 0 - 6.3-7.6 HB3 TYR 117 - HB2 PRO 118 far 0 97 0 - 6.9-7.0 HG3 MET 46 - HB3 GLU 122 far 0 38 0 - 8.8-10.4 HD3 ARG 124 - HB3 GLU 122 far 0 38 0 - 9.0-10.1 HB3 TYR 117 - HB3 GLU 122 far 0 39 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 4720 from cnoeabs.peaks (3.22, 1.93, 30.10 ppm; 4.14 A increased from 3.89 A): 2 out of 10 assignments used, quality = 1.00: * HD3 ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.8-4.1 3.4=100 HD2 ARG 140 + HB2 ARG 140 OK 99 99 100 100 2.4-4.1 3.4=100 HD3 ARG 141 - HB2 ARG 140 far 5 97 5 - 3.8-8.8 HD2 ARG 141 - HB2 ARG 140 far 0 93 0 - 4.7-9.9 HD3 ARG 144 - HB2 ARG 140 far 0 65 0 - 5.9-14.0 HG3 MET 46 - HB2 PRO 118 far 0 98 0 - 6.3-7.6 HB3 TYR 117 - HB2 PRO 118 far 0 98 0 - 6.9-7.0 HG3 MET 46 - HB3 GLU 122 far 0 40 0 - 8.8-10.4 HD3 ARG 124 - HB3 GLU 122 far 0 40 0 - 9.0-10.1 HB3 TYR 117 - HB3 GLU 122 far 0 40 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 4721 from cnoeabs.peaks (8.20, 1.93, 30.10 ppm; 4.27 A): 1 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, 3.2/7824=81...(20) H ARG 124 - HB3 GLU 122 poor 19 35 55 - 4.3-5.5 H GLU 142 - HB2 ARG 140 far 0 98 0 - 5.0-6.1 H ILE 136 - HB2 ARG 140 far 0 90 0 - 7.3-7.9 H ARG 124 - HB2 PRO 118 far 0 91 0 - 8.2-8.8 H GLY 125 - HB2 PRO 118 far 0 58 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 4722 from cnoeabs.peaks (4.46, 1.89, 30.10 ppm; 4.62 A increased from 4.11 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 137 + HB3 ARG 140 OK 100 100 100 100 3.8-4.5 4650=100, 4712/1.8=85...(12) HA ASP 137 - HB3 ARG 141 poor 18 90 20 - 4.8-5.7 HA ASN 84 - HB3 ARG 141 far 0 49 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 4723 from cnoeabs.peaks (7.99, 1.89, 30.10 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: * H ARG 140 + HB3 ARG 140 OK 100 100 100 100 3.6-3.6 7825=100, 7824/1.8=89...(35) H ARG 140 - HB3 ARG 141 far 0 90 0 - 4.4-4.8 H ARG 145 - HB3 ARG 140 far 0 93 0 - 6.2-14.7 H ARG 145 - HB3 ARG 141 far 0 80 0 - 8.1-12.7 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 7 assignments used, quality = 1.00: * HA ARG 140 + HB3 ARG 140 OK 100 100 100 100 2.4-2.6 3.0=100 HA SER 138 + HB3 ARG 141 OK 80 83 100 96 2.7-3.3 9717=68, 10469/1.8=51...(11) HA GLU 142 - HB3 ARG 141 far 0 51 0 - 4.4-5.2 HA ARG 140 - HB3 ARG 141 far 0 90 0 - 5.5-5.7 HA SER 138 - HB3 ARG 140 far 0 96 0 - 7.0-7.3 HA GLU 142 - HB3 ARG 140 far 0 63 0 - 7.4-8.2 HA ALA 135 - HB3 ARG 141 far 0 79 0 - 8.0-8.9 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 - 4.2-6.5 HB ILE 136 - HB3 ARG 140 far 0 92 0 - 6.9-7.6 HB ILE 136 - HB3 ARG 141 far 0 79 0 - 8.6-9.4 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 2.8-3.0 2.9=100 HG3 ARG 141 + HB3 ARG 141 OK 51 51 100 100 2.4-2.6 2.8=100 HG2 ARG 140 - HB3 ARG 141 far 9 90 10 - 3.8-6.4 HG3 ARG 141 - HB3 ARG 140 far 0 63 0 - 4.6-7.4 HB2 ARG 145 - HB3 ARG 140 far 0 93 0 - 7.2-17.0 HG13 ILE 136 - HB3 ARG 140 far 0 100 0 - 7.9-8.6 HB2 ARG 145 - HB3 ARG 141 far 0 80 0 - 9.9-15.2 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 4 assignments used, quality = 1.00: * HG3 ARG 140 + HB3 ARG 140 OK 100 100 100 100 2.5-2.9 2.9=100 HG3 ARG 140 - HB3 ARG 141 far 0 90 0 - 3.8-6.5 HB3 ARG 144 - HB3 ARG 140 far 0 97 0 - 4.4-12.9 HB3 ARG 144 - HB3 ARG 141 far 0 85 0 - 5.9-10.5 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 2.2-3.7 3.4=100 HD3 ARG 140 + HB3 ARG 140 OK 99 99 100 100 2.1-3.7 3.4=100 HD3 ARG 141 + HB3 ARG 141 OK 75 75 100 100 2.2-3.7 3.5=100 HD2 ARG 141 + HB3 ARG 141 OK 67 67 100 100 2.6-3.7 3.5=100 HD2 ARG 140 - HB3 ARG 141 far 0 90 0 - 4.8-8.5 HD3 ARG 140 - HB3 ARG 141 far 0 88 0 - 4.8-8.5 HD3 ARG 141 - HB3 ARG 140 far 0 89 0 - 5.4-9.2 HD2 ARG 141 - HB3 ARG 140 far 0 81 0 - 6.2-9.2 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 2.1-3.7 3.4=100 HD2 ARG 140 + HB3 ARG 140 OK 99 99 100 100 2.2-3.7 3.4=100 HD3 ARG 141 + HB3 ARG 141 OK 85 85 100 100 2.2-3.7 3.5=100 HD2 ARG 141 + HB3 ARG 141 OK 80 80 100 100 2.6-3.7 3.5=100 HD3 ARG 144 - HB3 ARG 140 far 3 65 5 - 4.6-13.9 HD2 ARG 140 - HB3 ARG 141 far 0 88 0 - 4.8-8.5 HD3 ARG 140 - HB3 ARG 141 far 0 90 0 - 4.8-8.5 HD3 ARG 141 - HB3 ARG 140 far 0 97 0 - 5.4-9.2 HD3 ARG 144 - HB3 ARG 141 far 0 53 0 - 6.0-12.7 HD2 ARG 141 - HB3 ARG 140 far 0 93 0 - 6.2-9.2 Violated in 0 structures by 0.00 A. Peak 4731 from cnoeabs.peaks (8.20, 1.89, 30.10 ppm; 4.88 A): 3 out of 6 assignments used, quality = 1.00: * H ARG 141 + HB3 ARG 140 OK 100 100 100 100 3.5-3.9 4.7=100 H ARG 141 + HB3 ARG 141 OK 90 90 100 100 2.1-2.4 4.0=100 H GLU 142 + HB3 ARG 141 OK 86 86 100 100 2.6-3.2 4.4=100 H GLU 142 - HB3 ARG 140 far 10 98 10 - 5.0-5.8 H ILE 136 - HB3 ARG 140 far 0 90 0 - 8.4-9.0 H ILE 136 - HB3 ARG 141 far 0 77 0 - 8.5-9.4 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 1.9-2.2 7826=100, 7827/1.8=86...(39) H ARG 145 - HG2 ARG 140 far 0 93 0 - 8.5-16.0 H ALA 104 - HG2 ARG 89 far 0 79 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 4733 from cnoeabs.peaks (4.28, 1.65, 27.04 ppm; 3.73 A increased from 3.14 A): 2 out of 7 assignments used, quality = 1.00: * HA ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.7-3.7 4707=95, 4706/2.9=72...(25) HA ARG 89 + HG2 ARG 89 OK 65 65 100 100 3.3-3.9 3.8=98, 2853/1.8=61...(6) HB THR 99 - HG2 ARG 89 far 0 74 0 - 4.2-7.1 HA SER 138 - HG2 ARG 140 far 0 96 0 - 4.7-6.4 HA GLU 142 - HG2 ARG 140 far 0 63 0 - 7.2-8.6 HA ALA 135 - HG2 ARG 140 far 0 92 0 - 7.6-7.9 HA SER 100 - HG2 ARG 89 far 0 48 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 4734 from cnoeabs.peaks (1.93, 1.65, 27.04 ppm; 3.00 A): 3 out of 7 assignments used, quality = 1.00: * HB2 ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.4-2.9 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 0 92 0 - 4.7-5.7 HB2 LYS 86 - HG2 ARG 89 far 0 74 0 - 5.8-9.9 HB ILE 101 - HG2 ARG 89 far 0 48 0 - 9.4-11.3 HG13 ILE 83 - HG2 ARG 140 far 0 95 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 4735 from cnoeabs.peaks (1.89, 1.65, 27.04 ppm; 3.05 A increased from 2.87 A): 2 out of 9 assignments used, quality = 1.00: * HB3 ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.8-3.0 2.9=100 HB3 ARG 89 + HG2 ARG 89 OK 77 77 100 100 2.4-3.0 2.8=100 HB3 LYS 93 - HG2 ARG 89 far 0 80 0 - 3.7-7.5 HB3 ARG 141 - HG2 ARG 140 far 0 100 0 - 3.8-6.4 HB ILE 136 - HG2 ARG 140 far 0 83 0 - 4.7-5.7 HB2 LYS 86 - HG2 ARG 89 far 0 52 0 - 5.8-9.9 HB2 ARG 144 - HG2 ARG 140 far 0 83 0 - 7.8-14.7 HB ILE 101 - HG2 ARG 89 far 0 76 0 - 9.4-11.3 HG13 ILE 83 - HG2 ARG 140 far 0 78 0 - 9.5-11.2 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 - 6.4-13.2 HB3 ARG 109 - HG2 ARG 140 far 0 87 0 - 7.9-10.4 HB ILE 83 - HG2 ARG 140 far 0 95 0 - 8.6-9.9 HG LEU 95 - HG2 ARG 89 far 0 62 0 - 8.9-11.1 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 2.3-2.9 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 2.3-3.0 3.0=100 HD2 ARG 141 - HG2 ARG 140 far 0 81 0 - 4.7-9.7 HD3 ARG 141 - HG2 ARG 140 far 0 89 0 - 5.3-9.7 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 2.3-2.9 2.9=100 HD3 ARG 89 + HG2 ARG 89 OK 64 64 100 100 2.3-3.0 3.0=100 HD2 ARG 141 - HG2 ARG 140 far 0 93 0 - 4.7-9.7 HD3 ARG 141 - HG2 ARG 140 far 0 97 0 - 5.3-9.7 HD3 ARG 144 - HG2 ARG 140 far 0 65 0 - 6.7-15.0 HA VAL 73 - HG2 ARG 89 far 0 48 0 - 9.8-12.1 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 1.9-4.3 7837/1.8=99, 3.2/7826=96...(21) H GLU 142 + HG2 ARG 140 OK 52 98 60 88 4.5-6.2 10509/7826=79, 4.6/7836=42 H ILE 136 - HG2 ARG 140 far 0 90 0 - 6.0-6.5 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 2.5-2.9 7827=100, 7826/1.8=82...(39) H ALA 104 - HG3 ARG 89 far 0 67 0 - 7.3-11.5 H ARG 145 - HG3 ARG 140 far 0 93 0 - 8.7-16.7 Violated in 0 structures by 0.00 A. Peak 4742 from cnoeabs.peaks (4.28, 1.74, 27.04 ppm; 3.70 A increased from 3.29 A): 2 out of 7 assignments used, quality = 1.00: * HA ARG 140 + HG3 ARG 140 OK 100 100 100 100 3.7-4.0 3.8=91, 4707/1.8=71...(22) HA ARG 89 + HG3 ARG 89 OK 53 54 100 99 2.5-3.8 3.8=95, 3.5/7035=33...(5) HB THR 99 - HG3 ARG 89 poor 19 62 30 - 2.6-6.2 HA SER 138 - HG3 ARG 140 far 0 96 0 - 5.0-6.3 HA SER 100 - HG3 ARG 89 far 0 39 0 - 7.0-11.1 HA GLU 142 - HG3 ARG 140 far 0 63 0 - 7.2-9.4 HA ALA 135 - HG3 ARG 140 far 0 92 0 - 7.7-8.5 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 7 assignments used, quality = 1.00: * HB2 ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=97, 7824/7827=42...(28) HB2 ARG 89 + HG3 ARG 89 OK 66 66 100 100 2.4-3.0 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 - 4.1-6.3 HB2 LYS 86 - HG3 ARG 89 far 0 62 0 - 6.3-10.2 HB ILE 101 - HG3 ARG 89 far 0 39 0 - 7.7-11.4 HB3 PRO 98 - HG3 ARG 89 far 0 43 0 - 8.7-12.8 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 8 assignments used, quality = 1.00: * HB3 ARG 140 + HG3 ARG 140 OK 99 100 100 99 2.5-2.9 2.9=90, 7825/7827=32...(24) 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 - 3.6-7.1 HB3 ARG 141 - HG3 ARG 140 far 0 100 0 - 3.8-6.5 HB ILE 136 - HG3 ARG 140 far 0 83 0 - 4.1-6.3 HB2 LYS 86 - HG3 ARG 89 far 0 43 0 - 6.3-10.2 HB ILE 101 - HG3 ARG 89 far 0 64 0 - 7.7-11.4 HB2 ARG 144 - HG3 ARG 140 far 0 83 0 - 8.5-15.5 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 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 HG3 ARG 141 - HG3 ARG 140 far 3 63 5 - 2.7-8.0 HD3 LYS 93 - HG3 ARG 89 far 0 67 0 - 3.6-7.6 HD2 LYS 93 - HG3 ARG 89 far 0 44 0 - 3.7-7.7 HG13 ILE 136 - HG3 ARG 140 far 0 100 0 - 5.6-7.9 HG LEU 97 - HG3 ARG 89 far 0 34 0 - 8.1-10.4 HB2 ARG 145 - HG3 ARG 140 far 0 93 0 - 9.3-18.9 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 2.4-3.0 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 2.2-3.0 3.0=100 HD3 ARG 141 - HG3 ARG 140 far 0 89 0 - 4.2-9.5 HD2 ARG 141 - HG3 ARG 140 far 0 81 0 - 4.3-9.5 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 6 assignments used, quality = 1.00: * HD3 ARG 140 + HG3 ARG 140 OK 100 100 100 100 2.4-3.0 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 141 - HG3 ARG 140 far 0 97 0 - 4.2-9.5 HD2 ARG 141 - HG3 ARG 140 far 0 93 0 - 4.3-9.5 HD3 ARG 144 - HG3 ARG 140 far 0 65 0 - 7.3-15.5 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 = 0.95: HA ARG 140 + HD3 ARG 140 OK 68 97 70 100 4.1-5.4 4709/1.8=86, 4706/3.4=79...(28) HA SER 138 + HD3 ARG 141 OK 57 62 95 98 2.6-5.0 9717/3.5=61...(9) * HA ARG 140 + HD2 ARG 140 OK 55 100 55 100 3.1-5.5 4709=100, 4706/3.4=79...(28) HA ARG 89 + HD3 ARG 89 OK 26 74 40 90 2.3-5.0 2853/3.0=59, 5.5=48...(5) HB THR 99 - HD3 ARG 89 poor 15 83 35 52 2.0-7.4 ~10114=26, 2.1/10114=16...(5) HA GLU 142 - HD3 ARG 141 far 0 36 0 - 5.2-7.1 HA SER 138 - HD2 ARG 140 far 0 96 0 - 5.8-8.6 HA ARG 140 - HD3 ARG 141 far 0 69 0 - 5.9-8.8 HA SER 100 - HD3 ARG 89 far 0 55 0 - 6.4-10.5 HA SER 138 - HD3 ARG 140 far 0 90 0 - 6.5-8.5 HA ALA 135 - HD3 ARG 141 far 0 58 0 - 7.5-10.5 HA GLU 142 - HD3 ARG 140 far 0 58 0 - 8.0-10.8 HA ALA 135 - HD3 ARG 140 far 0 86 0 - 8.6-10.3 HA ALA 135 - HD2 ARG 140 far 0 92 0 - 8.6-10.2 HA GLU 142 - HD2 ARG 140 far 0 63 0 - 8.7-10.7 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 11 assignments used, quality = 1.00: HB2 ARG 140 + HD3 ARG 140 OK 97 97 100 100 2.8-4.1 3.4=100 * HB2 ARG 140 + HD2 ARG 140 OK 95 100 95 100 2.4-4.1 3.4=100 HB2 ARG 89 + HD3 ARG 89 OK 87 87 100 100 2.6-3.8 3.5=100 HB3 ARG 89 + HD3 ARG 89 OK 52 52 100 100 2.1-3.6 3.5=100 HB2 ARG 140 - HD3 ARG 141 far 3 69 5 - 3.8-8.8 HB ILE 136 - HD3 ARG 140 far 0 86 0 - 4.3-7.3 HB ILE 136 - HD2 ARG 140 far 0 92 0 - 4.7-6.5 HB2 LYS 86 - HD3 ARG 89 far 0 83 0 - 6.6-10.5 HB ILE 101 - HD3 ARG 89 far 0 55 0 - 7.3-11.6 HB ILE 136 - HD3 ARG 141 far 0 58 0 - 7.9-12.3 HB3 PRO 98 - HD3 ARG 89 far 0 59 0 - 8.4-13.5 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 16 assignments used, quality = 1.00: * HB3 ARG 140 + HD2 ARG 140 OK 100 100 100 100 2.2-3.7 3.4=100 HB3 ARG 140 + HD3 ARG 140 OK 97 97 100 100 2.1-3.7 3.4=100 HB3 ARG 89 + HD3 ARG 89 OK 86 86 100 100 2.1-3.6 3.5=100 HB3 ARG 141 + HD3 ARG 141 OK 68 68 100 100 2.2-3.7 3.5=100 HB ILE 136 - HD3 ARG 140 far 0 77 0 - 4.3-7.3 HB3 LYS 93 - HD3 ARG 89 far 0 89 0 - 4.3-7.5 HB ILE 136 - HD2 ARG 140 far 0 83 0 - 4.7-6.5 HB3 ARG 141 - HD2 ARG 140 far 0 100 0 - 4.8-8.5 HB3 ARG 141 - HD3 ARG 140 far 0 96 0 - 4.8-8.5 HB3 ARG 140 - HD3 ARG 141 far 0 69 0 - 5.4-9.2 HB2 ARG 144 - HD3 ARG 140 far 0 77 0 - 6.2-16.0 HB2 LYS 86 - HD3 ARG 89 far 0 59 0 - 6.6-10.5 HB ILE 101 - HD3 ARG 89 far 0 85 0 - 7.3-11.6 HB2 ARG 144 - HD2 ARG 140 far 0 83 0 - 7.6-16.6 HB ILE 136 - HD3 ARG 141 far 0 50 0 - 7.9-12.3 HB2 ARG 144 - HD3 ARG 141 far 0 50 0 - 8.5-12.8 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 15 assignments used, quality = 1.00: * HG2 ARG 140 + HD2 ARG 140 OK 100 100 100 100 2.3-2.9 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 2.3-3.0 3.0=100 HG3 ARG 141 - HD2 ARG 140 far 3 63 5 - 3.1-9.9 HG3 ARG 141 - HD3 ARG 140 far 3 58 5 - 3.2-9.9 HD2 LYS 93 - HD3 ARG 89 far 0 61 0 - 4.0-7.8 HD3 LYS 93 - HD3 ARG 89 far 0 88 0 - 4.3-8.7 HG13 ILE 136 - HD3 ARG 140 far 0 97 0 - 4.9-8.8 HG13 ILE 136 - HD2 ARG 140 far 0 100 0 - 4.9-7.9 HG2 ARG 140 - HD3 ARG 141 far 0 69 0 - 5.3-9.7 HB2 ARG 145 - HD3 ARG 140 far 0 88 0 - 7.1-18.8 HG LEU 97 - HD3 ARG 89 far 0 48 0 - 8.2-12.6 HB2 ARG 145 - HD2 ARG 140 far 0 93 0 - 8.7-19.3 HB2 ARG 145 - HD3 ARG 141 far 0 59 0 - 10.0-16.3 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 12 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 2.4-3.0 2.9=100 HG3 ARG 89 + HD3 ARG 89 OK 77 77 100 100 2.3-3.0 3.0=100 HG3 ARG 140 - HD3 ARG 141 far 0 69 0 - 4.2-9.5 HB3 ARG 144 - HD3 ARG 140 far 0 93 0 - 5.3-14.4 HB3 ARG 144 - HD2 ARG 140 far 0 97 0 - 6.2-15.0 HB3 ARG 144 - HD3 ARG 141 far 0 64 0 - 7.4-12.5 HB3 ARG 109 - HD3 ARG 140 far 0 81 0 - 8.0-12.1 HB3 ARG 109 - HD2 ARG 140 far 0 87 0 - 8.1-11.8 HG LEU 95 - HD3 ARG 89 far 0 70 0 - 8.5-12.1 HB ILE 83 - HD2 ARG 140 far 0 95 0 - 9.5-11.6 HB ILE 83 - HD3 ARG 140 far 0 89 0 - 9.5-12.2 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): 4 out of 19 assignments used, quality = 0.99: HA SER 138 + HD3 ARG 141 OK 78 84 95 98 2.6-5.0 9717/3.5=61...(9) * HA ARG 140 + HD3 ARG 140 OK 70 100 70 100 4.1-5.4 4709/1.8=87, 4706/3.4=79...(28) HA ARG 140 + HD2 ARG 140 OK 63 97 65 100 3.1-5.5 4709=99, 4706/3.4=79...(28) HA SER 138 + HD2 ARG 141 OK 39 72 55 99 2.7-4.9 9717/3.5=61...(8) HA ARG 89 - HD3 ARG 89 poor 19 52 40 90 2.3-5.0 2853/3.0=59, 5.5=49...(5) HB THR 99 - HD3 ARG 89 poor 11 59 35 51 2.0-7.4 ~10114=26, ~10157=13...(5) HA GLU 142 - HD3 ARG 141 far 0 52 0 - 5.2-7.1 HA GLU 142 - HD2 ARG 141 far 0 43 0 - 5.3-8.0 HA SER 138 - HD2 ARG 140 far 0 90 0 - 5.8-8.6 HA ARG 140 - HD3 ARG 141 far 0 91 0 - 5.9-8.8 HA SER 100 - HD3 ARG 89 far 0 37 0 - 6.4-10.5 HA SER 138 - HD3 ARG 140 far 0 96 0 - 6.5-8.5 HA ARG 140 - HD2 ARG 141 far 0 80 0 - 7.2-9.0 HA ALA 135 - HD2 ARG 141 far 0 68 0 - 7.5-10.7 HA ALA 135 - HD3 ARG 141 far 0 80 0 - 7.5-10.5 HA GLU 142 - HD3 ARG 140 far 0 63 0 - 8.0-10.8 HA ALA 135 - HD3 ARG 140 far 0 92 0 - 8.6-10.3 HA ALA 135 - HD2 ARG 140 far 0 86 0 - 8.6-10.2 HA GLU 142 - HD2 ARG 140 far 0 58 0 - 8.7-10.7 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 13 assignments used, quality = 1.00: * HB2 ARG 140 + HD3 ARG 140 OK 100 100 100 100 2.8-4.1 3.4=100 HB2 ARG 140 + HD2 ARG 140 OK 97 97 100 100 2.4-4.1 3.4=100 HB2 ARG 89 + HD3 ARG 89 OK 63 63 100 100 2.6-3.8 3.5=100 HB3 ARG 89 + HD3 ARG 89 OK 35 35 100 100 2.1-3.6 3.5=100 HB2 ARG 140 - HD3 ARG 141 far 5 91 5 - 3.8-8.8 HB ILE 136 - HD3 ARG 140 far 0 92 0 - 4.3-7.3 HB ILE 136 - HD2 ARG 140 far 0 86 0 - 4.7-6.5 HB2 ARG 140 - HD2 ARG 141 far 0 80 0 - 4.7-9.9 HB2 LYS 86 - HD3 ARG 89 far 0 59 0 - 6.6-10.5 HB ILE 101 - HD3 ARG 89 far 0 37 0 - 7.3-11.6 HB ILE 136 - HD3 ARG 141 far 0 80 0 - 7.9-12.3 HB ILE 136 - HD2 ARG 141 far 0 68 0 - 8.0-12.3 HB3 PRO 98 - HD3 ARG 89 far 0 40 0 - 8.4-13.5 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 20 assignments used, quality = 1.00: * HB3 ARG 140 + HD3 ARG 140 OK 100 100 100 100 2.1-3.7 3.4=100 HB3 ARG 140 + HD2 ARG 140 OK 97 97 100 100 2.2-3.7 3.4=100 HB3 ARG 141 + HD3 ARG 141 OK 91 91 100 100 2.2-3.7 3.5=100 HB3 ARG 141 + HD2 ARG 141 OK 79 79 100 100 2.6-3.7 3.5=100 HB3 ARG 89 + HD3 ARG 89 OK 62 62 100 100 2.1-3.6 3.5=100 HB ILE 136 - HD3 ARG 140 far 0 83 0 - 4.3-7.3 HB3 LYS 93 - HD3 ARG 89 far 0 65 0 - 4.3-7.5 HB ILE 136 - HD2 ARG 140 far 0 77 0 - 4.7-6.5 HB3 ARG 141 - HD2 ARG 140 far 0 96 0 - 4.8-8.5 HB3 ARG 141 - HD3 ARG 140 far 0 100 0 - 4.8-8.5 HB3 ARG 140 - HD3 ARG 141 far 0 91 0 - 5.4-9.2 HB3 ARG 140 - HD2 ARG 141 far 0 80 0 - 6.2-9.2 HB2 ARG 144 - HD3 ARG 140 far 0 83 0 - 6.2-16.0 HB2 LYS 86 - HD3 ARG 89 far 0 40 0 - 6.6-10.5 HB ILE 101 - HD3 ARG 89 far 0 61 0 - 7.3-11.6 HB2 ARG 144 - HD2 ARG 140 far 0 77 0 - 7.6-16.6 HB2 ARG 144 - HD2 ARG 141 far 0 60 0 - 7.6-13.7 HB ILE 136 - HD3 ARG 141 far 0 70 0 - 7.9-12.3 HB ILE 136 - HD2 ARG 141 far 0 60 0 - 8.0-12.3 HB2 ARG 144 - HD3 ARG 141 far 0 70 0 - 8.5-12.8 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 18 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 2.3-2.9 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 2.3-3.0 3.0=100 HG3 ARG 141 + HD2 ARG 141 OK 43 43 100 100 2.2-3.0 3.0=100 HG3 ARG 141 - HD3 ARG 140 far 3 63 5 - 3.2-9.9 HG3 ARG 141 - HD2 ARG 140 far 3 58 5 - 3.1-9.9 HD2 LYS 93 - HD3 ARG 89 far 0 42 0 - 4.0-7.8 HD3 LYS 93 - HD3 ARG 89 far 0 64 0 - 4.3-8.7 HG2 ARG 140 - HD2 ARG 141 far 0 80 0 - 4.7-9.7 HG13 ILE 136 - HD3 ARG 140 far 0 100 0 - 4.9-8.8 HG13 ILE 136 - HD2 ARG 140 far 0 97 0 - 4.9-7.9 HG2 ARG 140 - HD3 ARG 141 far 0 91 0 - 5.3-9.7 HB2 ARG 145 - HD3 ARG 140 far 0 93 0 - 7.1-18.8 HG LEU 97 - HD3 ARG 89 far 0 32 0 - 8.2-12.6 HB2 ARG 145 - HD2 ARG 141 far 0 70 0 - 8.7-17.7 HB2 ARG 145 - HD2 ARG 140 far 0 88 0 - 8.7-19.3 HB2 ARG 145 - HD3 ARG 141 far 0 81 0 - 10.0-16.3 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 14 assignments used, quality = 1.00: * HG3 ARG 140 + HD3 ARG 140 OK 100 100 100 100 2.4-3.0 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 HG3 ARG 140 - HD3 ARG 141 far 0 91 0 - 4.2-9.5 HG3 ARG 140 - HD2 ARG 141 far 0 80 0 - 4.3-9.5 HB3 ARG 144 - HD3 ARG 140 far 0 97 0 - 5.3-14.4 HB3 ARG 144 - HD2 ARG 140 far 0 93 0 - 6.2-15.0 HB3 ARG 144 - HD2 ARG 141 far 0 75 0 - 6.8-12.9 HB3 ARG 144 - HD3 ARG 141 far 0 86 0 - 7.4-12.5 HB3 ARG 109 - HD3 ARG 140 far 0 87 0 - 8.0-12.1 HB3 ARG 109 - HD2 ARG 140 far 0 81 0 - 8.1-11.8 HG LEU 95 - HD3 ARG 89 far 0 49 0 - 8.5-12.1 HB ILE 83 - HD2 ARG 140 far 0 89 0 - 9.5-11.6 HB ILE 83 - HD3 ARG 140 far 0 95 0 - 9.5-12.2 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 4 assignments used, quality = 1.00: * H ARG 141 + HA ARG 141 OK 100 100 100 100 2.8-2.9 2.9=100 H GLU 142 + HA GLU 142 OK 82 82 100 100 2.8-2.9 2.9=100 H GLU 142 + HA ARG 141 OK 28 98 30 94 3.4-3.6 3.6=72, 7852/3.0=43...(7) H ARG 141 - HA GLU 142 far 0 86 0 - 5.1-5.4 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): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 141 + HA ARG 141 OK 100 100 100 100 2.2-2.7 3.0=100 HB2 ARG 141 - HA GLU 142 far 0 86 0 - 4.0-5.7 HD3 LYS 86 - HA GLU 142 far 0 59 0 - 8.7-11.3 Violated in 0 structures by 0.00 A. Peak 4771 from cnoeabs.peaks (1.89, 4.24, 56.73 ppm; 3.09 A increased from 2.75 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ARG 141 + HA ARG 141 OK 100 100 100 100 2.9-3.0 3.0=100 HB3 ARG 140 - HA ARG 141 far 0 100 0 - 4.2-4.7 HB3 ARG 141 - HA GLU 142 far 0 86 0 - 4.4-5.2 HB2 ARG 144 - HA ARG 141 far 0 90 0 - 4.5-10.8 HB2 ARG 144 - HA GLU 142 far 0 72 0 - 5.5-9.4 HB3 ARG 140 - HA GLU 142 far 0 85 0 - 7.4-8.2 HB ILE 136 - HA ARG 141 far 0 73 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 4772 from cnoeabs.peaks (1.61, 4.24, 56.73 ppm; 2.96 A): 1 out of 6 assignments used, quality = 0.98: * HG2 ARG 141 + HA ARG 141 OK 98 100 100 98 2.2-3.2 4796=79, 1.8/4773=37...(20) HG3 ARG 144 - HA GLU 142 far 4 81 5 - 3.2-9.5 HG3 ARG 144 - HA ARG 141 far 0 97 0 - 3.4-9.4 HG2 ARG 144 - HA ARG 141 far 0 100 0 - 3.6-9.7 HG2 ARG 141 - HA GLU 142 far 0 86 0 - 3.6-6.4 HG2 ARG 144 - HA GLU 142 far 0 85 0 - 3.8-9.8 Violated in 3 structures by 0.03 A. Peak 4773 from cnoeabs.peaks (1.68, 4.24, 56.73 ppm; 3.67 A increased from 3.26 A): 2 out of 7 assignments used, quality = 1.00: * HG3 ARG 141 + HA ARG 141 OK 100 100 100 100 2.5-3.7 1.8/4772=90, 3.8=87...(19) HG3 ARG 141 + HA GLU 142 OK 34 86 45 89 3.0-6.6 7854/2.9=37, 4805=27...(13) HG2 ARG 140 - HA ARG 141 far 0 63 0 - 4.0-6.4 HG2 ARG 140 - HA GLU 142 far 0 48 0 - 7.2-8.6 HB2 ARG 145 - HA ARG 141 far 0 93 0 - 7.5-14.4 HB2 ARG 145 - HA GLU 142 far 0 75 0 - 8.3-11.4 HD2 LYS 86 - HA GLU 142 far 0 69 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 4774 from cnoeabs.peaks (3.20, 4.24, 56.73 ppm; 4.75 A increased from 4.00 A): 2 out of 12 assignments used, quality = 1.00: * HD2 ARG 141 + HA ARG 141 OK 95 100 95 100 4.2-5.3 3.0/4772=93, 5.2=77...(14) HD3 ARG 141 + HA ARG 141 OK 95 100 95 100 3.7-5.2 3.0/4772=93, 5.2=77...(14) HD3 ARG 140 - HA ARG 141 poor 19 93 20 - 3.6-8.0 HD2 ARG 140 - HA ARG 141 poor 16 81 20 - 4.5-8.0 HD3 ARG 144 - HA GLU 142 far 4 77 5 - 4.6-10.9 HD2 ARG 144 - HA GLU 142 far 3 69 5 - 4.7-10.9 HD2 ARG 144 - HA ARG 141 lone 1 87 30 2 2.8-10.3 HD3 ARG 144 - HA ARG 141 lone 0 95 25 2 3.4-10.2 HD3 ARG 141 - HA GLU 142 far 0 85 0 - 5.2-7.1 HD2 ARG 141 - HA GLU 142 far 0 86 0 - 5.3-8.0 HD3 ARG 140 - HA GLU 142 far 0 75 0 - 8.0-10.8 HD2 ARG 140 - HA GLU 142 far 0 63 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 4775 from cnoeabs.peaks (3.21, 4.24, 56.73 ppm; 4.76 A increased from 4.00 A): 2 out of 12 assignments used, quality = 1.00: * HD3 ARG 141 + HA ARG 141 OK 95 100 95 100 3.7-5.2 3.0/4772=93, 5.2=77...(14) HD2 ARG 141 + HA ARG 141 OK 95 100 95 100 4.2-5.3 3.0/4772=93, 5.2=77...(14) HD3 ARG 140 - HA ARG 141 poor 19 97 20 - 3.6-8.0 HD2 ARG 140 - HA ARG 141 poor 18 89 20 - 4.5-8.0 HD3 ARG 144 - HA GLU 142 far 4 71 5 - 4.6-10.9 HD2 ARG 144 - HA GLU 142 far 3 61 5 - 4.7-10.9 HD2 ARG 144 - HA ARG 141 lone 0 78 30 2 2.8-10.3 HD3 ARG 144 - HA ARG 141 lone 0 89 25 2 3.4-10.2 HD3 ARG 141 - HA GLU 142 far 0 86 0 - 5.2-7.1 HD2 ARG 141 - HA GLU 142 far 0 85 0 - 5.3-8.0 HD3 ARG 140 - HA GLU 142 far 0 81 0 - 8.0-10.8 HD2 ARG 140 - HA GLU 142 far 0 71 0 - 8.7-10.7 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 4 assignments used, quality = 1.00: H ARG 141 + HA ARG 141 OK 98 98 100 100 2.8-2.9 2.9=100 H GLU 142 + HA GLU 142 OK 86 86 100 100 2.8-2.9 2.9=100 * H GLU 142 + HA ARG 141 OK 28 100 30 95 3.4-3.6 3.6=72, 7852/3.0=45...(7) H ARG 141 - HA GLU 142 far 0 82 0 - 5.1-5.4 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 2.7-3.6 7841=100, 7843/2.8=44...(18) H GLU 142 + HB2 ARG 141 OK 63 98 65 99 3.0-4.2 7852/1.8=75, 7851=69...(11) H GLU 131 - HB VAL 80 far 0 82 0 - 6.8-7.0 H ILE 136 - HB VAL 80 far 0 84 0 - 7.5-7.8 H ILE 136 - HB2 ARG 141 far 0 90 0 - 8.9-11.1 H THR 74 - HB3 MET 68 far 0 78 0 - 9.1-9.3 H GLY 125 - HB VAL 80 far 0 57 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 4778 from cnoeabs.peaks (4.24, 1.82, 30.40 ppm; 3.02 A): 1 out of 9 assignments used, quality = 1.00: * HA ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.2-2.7 3.0=100 HA SER 138 - HB2 ARG 141 far 0 65 0 - 3.7-4.9 HA GLU 142 - HB2 ARG 141 far 0 97 0 - 4.0-5.7 HA ALA 135 - HB VAL 80 far 0 67 0 - 7.0-7.5 HA ALA 134 - HB2 ARG 141 far 0 63 0 - 8.0-10.7 HA LYS 93 - HB3 MET 68 far 0 80 0 - 8.4-9.0 HB THR 92 - HB3 MET 68 far 0 98 0 - 8.8-9.2 HA ALA 135 - HB2 ARG 141 far 0 73 0 - 8.9-10.6 HA ALA 134 - HB VAL 80 far 0 57 0 - 9.5-10.0 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): 1 out of 10 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 far 0 83 0 - 3.3-3.3 HB3 ARG 140 - HB2 ARG 141 far 0 100 0 - 5.2-6.8 HB3 LEU 69 - HB3 MET 68 far 0 86 0 - 5.6-5.9 HG13 ILE 83 - HB VAL 80 far 0 62 0 - 6.2-6.7 HG LEU 69 - HB3 MET 68 far 0 61 0 - 6.6-6.7 HB2 ARG 144 - HB2 ARG 141 far 0 90 0 - 6.6-10.5 HB ILE 136 - HB2 ARG 141 far 0 73 0 - 8.7-11.1 HB ILE 136 - HB VAL 80 far 0 67 0 - 9.5-9.7 HB3 LYS 93 - HB3 MET 68 far 0 99 0 - 9.6-10.2 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 9 assignments used, quality = 1.00: * HG2 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.3-2.6 2.8=100 HG3 ARG 144 - HB2 ARG 141 far 0 97 0 - 4.4-11.6 HG2 ARG 144 - HB2 ARG 141 far 0 100 0 - 5.1-12.0 HB2 LEU 79 - HB VAL 80 far 0 91 0 - 6.4-6.5 HB3 LEU 64 - HB3 MET 68 far 0 96 0 - 8.2-8.6 HB3 LEU 26 - HB3 MET 68 far 0 58 0 - 8.5-9.8 HG3 ARG 109 - HB VAL 80 far 0 57 0 - 8.8-11.3 HB2 LEU 97 - HB3 MET 68 far 0 99 0 - 9.3-9.7 HB2 LEU 87 - HB VAL 80 far 0 93 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 4782 from cnoeabs.peaks (1.68, 1.82, 30.40 ppm; 2.85 A): 3 out of 12 assignments used, quality = 1.00: * HG3 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.3-3.0 2.8=100 HB2 MET 68 + HB3 MET 68 OK 78 78 100 100 1.8-1.8 1.8=100 HB2 LEU 95 + HB3 MET 68 OK 22 86 30 85 3.0-3.4 3.1/8429=20, ~8430=13...(21) HG2 ARG 140 - HB2 ARG 141 far 0 63 0 - 3.8-7.8 HB3 LEU 95 - HB3 MET 68 far 0 80 0 - 4.6-5.0 HB VAL 71 - HB3 MET 68 far 0 86 0 - 5.2-5.3 HG LEU 97 - HB3 MET 68 far 0 99 0 - 6.4-6.7 HB2 ARG 145 - HB2 ARG 141 far 0 93 0 - 8.7-14.7 HG LEU 26 - HB3 MET 68 far 0 98 0 - 9.2-10.0 HG13 ILE 136 - HB VAL 80 far 0 54 0 - 9.3-9.6 HB2 LYS 85 - HB VAL 80 far 0 82 0 - 9.4-10.3 HD2 LYS 86 - HB VAL 80 far 0 80 0 - 9.9-10.5 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 8 assignments used, quality = 1.00: * HD2 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.4-4.1 3.5=100 HD3 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.5-3.7 3.5=100 HD2 ARG 140 - HB2 ARG 141 far 12 81 15 - 3.9-9.8 HD3 ARG 140 - HB2 ARG 141 far 5 93 5 - 3.9-9.7 HD3 ARG 144 - HB2 ARG 141 far 0 95 0 - 4.9-12.5 HD2 ARG 144 - HB2 ARG 141 far 0 87 0 - 4.9-12.4 HA VAL 73 - HB VAL 80 far 0 90 0 - 9.3-9.5 HA VAL 73 - HB3 MET 68 far 0 94 0 - 9.5-9.7 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 8 assignments used, quality = 1.00: * HD3 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.5-3.7 3.5=100 HD2 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.4-4.1 3.5=100 HD2 ARG 140 - HB2 ARG 141 far 13 89 15 - 3.9-9.8 HD3 ARG 140 - HB2 ARG 141 far 5 97 5 - 3.9-9.7 HD3 ARG 144 - HB2 ARG 141 far 0 89 0 - 4.9-12.5 HD2 ARG 144 - HB2 ARG 141 far 0 78 0 - 4.9-12.4 HA VAL 73 - HB VAL 80 far 0 84 0 - 9.3-9.5 HA VAL 73 - HB3 MET 68 far 0 88 0 - 9.5-9.7 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 = 0.99: H ARG 141 + HB2 ARG 141 OK 98 98 100 100 2.7-3.6 7841=97, 7843/2.8=42...(18) * H GLU 142 + HB2 ARG 141 OK 64 100 65 99 3.0-4.2 7852/1.8=78, 7851=72...(11) H GLU 131 - HB VAL 80 far 0 94 0 - 6.8-7.0 H ILE 136 - HB VAL 80 far 0 64 0 - 7.5-7.8 H ILE 136 - HB2 ARG 141 far 0 71 0 - 8.9-11.1 H THR 74 - HB3 MET 68 far 0 55 0 - 9.1-9.3 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 2.1-2.4 4.0=74, 7841/1.8=74...(19) H GLU 142 + HB3 ARG 141 OK 98 98 100 100 2.6-3.2 7852=97, 7851/1.8=58...(10) H ARG 141 + HB3 ARG 140 OK 90 90 100 100 3.5-3.9 7834/1.8=60, 3.6/4706=58...(17) H GLU 142 - HB3 ARG 140 far 0 86 0 - 5.0-5.8 H ARG 141 - HB2 ARG 144 far 0 57 0 - 6.9-12.0 H GLU 142 - HB2 ARG 144 far 0 53 0 - 7.0-9.5 H ILE 136 - HB3 ARG 140 far 0 77 0 - 8.4-9.0 H ILE 136 - HB3 ARG 141 far 0 90 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 4787 from cnoeabs.peaks (4.24, 1.89, 30.40 ppm; 3.28 A): 2 out of 11 assignments used, quality = 1.00: * HA ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.9-3.0 3.0=100 HA SER 138 + HB3 ARG 141 OK 54 65 100 82 2.7-3.3 9717=38, 10469/1.8=29...(11) HA ARG 141 - HB3 ARG 140 far 0 90 0 - 4.2-4.7 HA GLU 142 - HB3 ARG 141 far 0 97 0 - 4.4-5.2 HA ARG 141 - HB2 ARG 144 far 0 57 0 - 4.5-10.8 HA GLU 142 - HB2 ARG 144 far 0 52 0 - 5.5-9.4 HA SER 138 - HB3 ARG 140 far 0 53 0 - 7.0-7.3 HA GLU 142 - HB3 ARG 140 far 0 84 0 - 7.4-8.2 HA ALA 134 - HB3 ARG 141 far 0 63 0 - 8.0-9.1 HA ALA 135 - HB3 ARG 141 far 0 73 0 - 8.0-8.9 HA ALA 134 - HB3 ARG 140 far 0 51 0 - 9.4-10.1 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 4 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 - 5.2-6.8 HB2 ARG 141 - HB2 ARG 144 far 0 57 0 - 6.6-10.5 HD3 LYS 86 - HB3 ARG 141 far 0 76 0 - 9.1-11.1 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 10 assignments used, quality = 1.00: * HG2 ARG 141 + HB3 ARG 141 OK 100 100 100 100 3.0-3.0 2.8=100 HG2 ARG 144 + HB2 ARG 144 OK 56 56 100 100 2.3-3.0 3.0=100 HG3 ARG 144 + HB2 ARG 144 OK 52 52 100 100 2.3-3.0 3.0=100 HG3 ARG 144 - HB3 ARG 140 far 0 85 0 - 4.2-12.8 HG2 ARG 144 - HB3 ARG 140 far 0 90 0 - 5.0-12.3 HG2 ARG 141 - HB3 ARG 140 far 0 90 0 - 5.5-7.6 HG2 ARG 141 - HB2 ARG 144 far 0 57 0 - 5.6-11.8 HG3 ARG 144 - HB3 ARG 141 far 0 97 0 - 5.7-12.0 HG2 ARG 144 - HB3 ARG 141 far 0 100 0 - 6.3-12.1 HG3 ARG 109 - HB3 ARG 140 far 0 51 0 - 9.2-10.2 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 2.4-2.6 2.8=100 HG2 ARG 140 + HB3 ARG 140 OK 51 51 100 100 2.8-3.0 2.9=96, 1.8/4744=41...(29) HG2 ARG 140 - HB3 ARG 141 far 0 63 0 - 3.8-6.4 HB2 ARG 145 - HB2 ARG 144 far 0 48 0 - 3.8-5.5 HG3 ARG 141 - HB3 ARG 140 far 0 90 0 - 4.6-7.4 HG3 ARG 141 - HB2 ARG 144 far 0 57 0 - 6.8-12.8 HB2 ARG 145 - HB3 ARG 140 far 0 80 0 - 7.2-17.0 HG2 ARG 140 - HB2 ARG 144 far 0 29 0 - 7.8-14.7 HG13 ILE 136 - HB3 ARG 140 far 0 49 0 - 7.9-8.6 HD2 LYS 86 - HB3 ARG 141 far 0 87 0 - 9.4-10.6 HB2 ARG 145 - HB3 ARG 141 far 0 93 0 - 9.9-15.2 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 2.6-3.7 3.5=100 HD3 ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.2-3.7 3.5=100 HD3 ARG 140 + HB3 ARG 140 OK 80 80 100 100 2.1-3.7 3.4=100 HD2 ARG 140 + HB3 ARG 140 OK 67 67 100 100 2.2-3.7 3.4=100 HD3 ARG 144 + HB2 ARG 144 OK 47 50 95 99 2.1-4.2 4.0=72, 4881/3.0=46...(22) HD2 ARG 144 + HB2 ARG 144 OK 41 43 95 100 2.0-4.2 4.0=72, 4931/1.8=31...(24) HD2 ARG 144 - HB3 ARG 140 far 0 73 0 - 4.0-14.1 HD3 ARG 144 - HB3 ARG 140 far 0 82 0 - 4.6-13.9 HD2 ARG 140 - HB3 ARG 141 far 0 81 0 - 4.8-8.5 HD3 ARG 140 - HB3 ARG 141 far 0 93 0 - 4.8-8.5 HD3 ARG 141 - HB3 ARG 140 far 0 90 0 - 5.4-9.2 HD2 ARG 144 - HB3 ARG 141 far 0 87 0 - 5.7-12.8 HD3 ARG 144 - HB3 ARG 141 far 0 95 0 - 6.0-12.7 HD2 ARG 141 - HB3 ARG 140 far 0 90 0 - 6.2-9.2 HD3 ARG 140 - HB2 ARG 144 far 0 48 0 - 6.2-16.0 HD2 ARG 140 - HB2 ARG 144 far 0 39 0 - 7.6-16.6 HD2 ARG 141 - HB2 ARG 144 far 0 57 0 - 7.6-13.7 HD3 ARG 141 - HB2 ARG 144 far 0 56 0 - 8.5-12.8 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 2.2-3.7 3.5=100 HD2 ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.6-3.7 3.5=100 HD3 ARG 140 + HB3 ARG 140 OK 85 85 100 100 2.1-3.7 3.4=100 HD2 ARG 140 + HB3 ARG 140 OK 75 75 100 100 2.2-3.7 3.4=100 HD3 ARG 144 + HB2 ARG 144 OK 42 45 95 99 2.1-4.2 4.0=72, 4881/3.0=43...(22) HD2 ARG 144 + HB2 ARG 144 OK 36 38 95 100 2.0-4.2 4.0=72, ~4881=30...(24) HD2 ARG 144 - HB3 ARG 140 far 0 65 0 - 4.0-14.1 HD3 ARG 144 - HB3 ARG 140 far 0 75 0 - 4.6-13.9 HD2 ARG 140 - HB3 ARG 141 far 0 89 0 - 4.8-8.5 HD3 ARG 140 - HB3 ARG 141 far 0 97 0 - 4.8-8.5 HD3 ARG 141 - HB3 ARG 140 far 0 90 0 - 5.4-9.2 HD2 ARG 144 - HB3 ARG 141 far 0 78 0 - 5.7-12.8 HD3 ARG 144 - HB3 ARG 141 far 0 89 0 - 6.0-12.7 HD2 ARG 141 - HB3 ARG 140 far 0 90 0 - 6.2-9.2 HD3 ARG 140 - HB2 ARG 144 far 0 52 0 - 6.2-16.0 HD2 ARG 140 - HB2 ARG 144 far 0 45 0 - 7.6-16.6 HD2 ARG 141 - HB2 ARG 144 far 0 56 0 - 7.6-13.7 HD3 ARG 141 - HB2 ARG 144 far 0 57 0 - 8.5-12.8 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 2.6-3.2 7852=100, 7851/1.8=60...(10) H ARG 141 + HB3 ARG 141 OK 98 98 100 100 2.1-2.4 4.0=74, 7841/1.8=71...(19) H ARG 141 + HB3 ARG 140 OK 86 86 100 100 3.5-3.9 7834/1.8=59, 3.6/4706=58...(17) H GLU 142 - HB3 ARG 140 far 0 90 0 - 5.0-5.8 H ARG 141 - HB2 ARG 144 far 0 53 0 - 6.9-12.0 H GLU 142 - HB2 ARG 144 far 0 57 0 - 7.0-9.5 H ILE 136 - HB3 ARG 140 far 0 58 0 - 8.4-9.0 H ILE 136 - HB3 ARG 141 far 0 71 0 - 8.5-9.4 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 6 assignments used, quality = 1.00: * H ARG 141 + HG2 ARG 141 OK 100 100 100 100 3.7-4.5 7843=95, 2.9/4772=90...(18) H GLU 142 + HG2 ARG 141 OK 44 98 45 100 3.7-5.3 7852/2.8=81, 3.6/4772=80...(15) H GLU 142 - HG2 ARG 144 far 0 97 0 - 5.1-10.0 H GLU 142 - HG3 ARG 144 far 0 88 0 - 5.4-10.0 H ARG 141 - HG2 ARG 144 far 0 99 0 - 5.6-10.7 H ARG 141 - HG3 ARG 144 far 0 92 0 - 6.0-10.9 Violated in 0 structures by 0.00 A. Peak 4796 from cnoeabs.peaks (4.24, 1.61, 27.30 ppm; 3.19 A): 1 out of 13 assignments used, quality = 1.00: * HA ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.2-3.2 4772=100, 4773/1.8=44...(20) HA ARG 141 - HG3 ARG 144 far 5 92 5 - 3.4-9.4 HA GLU 142 - HG3 ARG 144 far 4 86 5 - 3.2-9.5 HA ARG 141 - HG2 ARG 144 far 0 99 0 - 3.6-9.7 HA GLU 142 - HG2 ARG 141 far 0 97 0 - 3.6-6.4 HA GLU 142 - HG2 ARG 144 far 0 95 0 - 3.8-9.8 HA PHE 45 - HG3 ARG 49 far 0 44 0 - 5.0-7.8 HA2 GLY 50 - HG3 ARG 49 far 0 36 0 - 5.0-6.5 HA SER 138 - HG2 ARG 141 far 0 65 0 - 5.1-5.6 HA SER 138 - HG3 ARG 144 far 0 55 0 - 8.9-14.6 HA SER 138 - HG2 ARG 144 far 0 64 0 - 9.0-14.3 HA ALA 134 - HG2 ARG 141 far 0 63 0 - 9.1-11.4 HB THR 102 - HG3 ARG 144 far 0 91 0 - 9.9-23.0 Violated in 0 structures by 0.00 A. Peak 4797 from cnoeabs.peaks (1.82, 1.61, 27.30 ppm; 3.25 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.3-2.6 2.8=100 HB2 ARG 141 - HG3 ARG 144 far 0 92 0 - 4.4-11.6 HB2 ARG 141 - HG2 ARG 144 far 0 99 0 - 5.1-12.0 Violated in 0 structures by 0.00 A. Peak 4798 from cnoeabs.peaks (1.89, 1.61, 27.30 ppm; 3.07 A increased from 2.89 A): 3 out of 12 assignments used, quality = 1.00: * HB3 ARG 141 + HG2 ARG 141 OK 100 100 100 100 3.0-3.0 2.8=100 HB2 ARG 144 + HG2 ARG 144 OK 89 89 100 100 2.3-3.0 3.0=100 HB2 ARG 144 + HG3 ARG 144 OK 78 78 100 100 2.3-3.0 3.0=100 HB3 LYS 48 - HG3 ARG 49 poor 18 53 70 49 2.8-8.3 4.3/6458=26...(5) HB2 LYS 48 - HG3 ARG 49 far 0 45 0 - 3.7-7.2 HB3 ARG 140 - HG3 ARG 144 far 0 91 0 - 4.2-12.8 HB3 ARG 140 - HG2 ARG 144 far 0 99 0 - 5.0-12.3 HB3 ARG 140 - HG2 ARG 141 far 0 100 0 - 5.5-7.6 HB2 ARG 144 - HG2 ARG 141 far 0 90 0 - 5.6-11.8 HB3 ARG 141 - HG3 ARG 144 far 0 92 0 - 5.7-12.0 HB3 ARG 141 - HG2 ARG 144 far 0 99 0 - 6.3-12.1 HB ILE 136 - HG2 ARG 141 far 0 73 0 - 9.8-12.0 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 11 assignments used, quality = 1.00: * HG3 ARG 141 + HG2 ARG 141 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 145 - HG3 ARG 144 far 0 82 0 - 4.0-7.6 HD3 LYS 48 - HG3 ARG 49 far 0 56 0 - 4.2-7.2 HB2 ARG 145 - HG2 ARG 144 far 0 92 0 - 4.3-7.5 HD2 LYS 48 - HG3 ARG 49 far 0 48 0 - 4.8-7.0 HG2 ARG 140 - HG2 ARG 141 far 0 63 0 - 5.1-8.6 HG3 ARG 141 - HG3 ARG 144 far 0 92 0 - 5.5-11.7 HG3 ARG 141 - HG2 ARG 144 far 0 99 0 - 5.6-12.0 HG2 ARG 140 - HG3 ARG 144 far 0 52 0 - 6.9-13.5 HB2 ARG 145 - HG2 ARG 141 far 0 93 0 - 7.1-15.6 HG2 ARG 140 - HG2 ARG 144 far 0 61 0 - 7.4-12.3 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 2.4-3.0 3.0=100 HD3 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 144 + HG2 ARG 144 OK 93 93 100 100 2.2-3.0 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 HD3 ARG 140 - HG2 ARG 141 far 0 93 0 - 4.5-10.6 HD2 ARG 144 - HG2 ARG 141 far 0 87 0 - 4.6-12.6 HG3 MET 46 - HG3 ARG 49 far 0 53 0 - 4.7-7.5 HD2 ARG 140 - HG2 ARG 141 far 0 81 0 - 4.8-10.6 HD3 ARG 144 - HG2 ARG 141 far 0 95 0 - 4.9-12.3 HD3 ARG 140 - HG3 ARG 144 far 0 82 0 - 6.0-15.1 HD3 ARG 140 - HG2 ARG 144 far 0 92 0 - 6.2-13.8 HD2 ARG 141 - HG3 ARG 144 far 0 92 0 - 6.6-13.9 HD2 ARG 140 - HG2 ARG 144 far 0 79 0 - 7.2-14.2 HD2 ARG 140 - HG3 ARG 144 far 0 69 0 - 7.2-15.4 HD3 ARG 141 - HG3 ARG 144 far 0 91 0 - 7.2-13.8 HD2 ARG 141 - HG2 ARG 144 far 0 99 0 - 7.3-13.9 HD3 ARG 141 - HG2 ARG 144 far 0 99 0 - 7.5-14.1 HB3 TYR 117 - HG3 ARG 49 far 0 50 0 - 9.9-11.6 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 2.4-3.0 3.0=100 HD2 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 144 + HG2 ARG 144 OK 87 87 100 100 2.2-3.0 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 HD3 ARG 140 - HG2 ARG 141 far 0 97 0 - 4.5-10.6 HD2 ARG 144 - HG2 ARG 141 far 0 78 0 - 4.6-12.6 HG3 MET 46 - HG3 ARG 49 far 0 57 0 - 4.7-7.5 HD2 ARG 140 - HG2 ARG 141 far 0 89 0 - 4.8-10.6 HD3 ARG 144 - HG2 ARG 141 far 0 89 0 - 4.9-12.3 HD3 ARG 140 - HG3 ARG 144 far 0 87 0 - 6.0-15.1 HD3 ARG 140 - HG2 ARG 144 far 0 96 0 - 6.2-13.8 HD2 ARG 141 - HG3 ARG 144 far 0 91 0 - 6.6-13.9 HD2 ARG 140 - HG2 ARG 144 far 0 87 0 - 7.2-14.2 HD2 ARG 140 - HG3 ARG 144 far 0 77 0 - 7.2-15.4 HD3 ARG 141 - HG3 ARG 144 far 0 92 0 - 7.2-13.8 HD2 ARG 141 - HG2 ARG 144 far 0 99 0 - 7.3-13.9 HD3 ARG 141 - HG2 ARG 144 far 0 99 0 - 7.5-14.1 HB3 TYR 117 - HG3 ARG 49 far 0 54 0 - 9.9-11.6 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 6 assignments used, quality = 0.99: H ARG 141 + HG2 ARG 141 OK 98 98 100 100 3.7-4.5 7843=92, 2.9/4772=90...(18) * H GLU 142 + HG2 ARG 141 OK 45 100 45 100 3.7-5.3 7852/2.8=83, 3.6/4772=80...(15) H GLU 142 - HG2 ARG 144 far 0 99 0 - 5.1-10.0 H GLU 142 - HG3 ARG 144 far 0 92 0 - 5.4-10.0 H ARG 141 - HG2 ARG 144 far 0 97 0 - 5.6-10.7 H ARG 141 - HG3 ARG 144 far 0 88 0 - 6.0-10.9 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 2.6-4.3 7841/2.8=79, 7843/1.8=74...(18) H GLU 142 + HG3 ARG 141 OK 49 98 50 100 2.5-5.0 7852/2.8=79, 7854=73...(12) H ILE 136 - HG3 ARG 141 far 0 90 0 - 8.6-11.1 Violated in 0 structures by 0.00 A. Peak 4805 from cnoeabs.peaks (4.24, 1.68, 27.30 ppm; 3.59 A): 2 out of 9 assignments used, quality = 1.00: * HA ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.5-3.7 4772/1.8=88, 3.8=82...(19) HA GLU 142 + HG3 ARG 141 OK 38 97 45 87 3.0-6.6 2.9/7854=35, 4773=25...(12) HB THR 99 - HG2 ARG 89 far 0 36 0 - 4.2-7.1 HA SER 138 - HG3 ARG 141 far 0 65 0 - 4.2-4.6 HA LYS 93 - HG2 ARG 89 far 0 51 0 - 6.0-9.5 HB THR 92 - HG2 ARG 89 far 0 68 0 - 6.3-8.1 HA ALA 134 - HG3 ARG 141 far 0 63 0 - 7.7-10.5 HA ALA 135 - HG3 ARG 141 far 0 73 0 - 8.9-10.4 HA LYS 85 - HG2 ARG 89 far 0 60 0 - 9.0-12.4 Violated in 0 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 2.3-3.0 2.8=100 HB2 LYS 93 - HG2 ARG 89 far 0 52 0 - 5.1-8.9 HB3 LYS 24 - HG LEU 26 far 0 39 0 - 7.5-8.8 HD3 LYS 86 - HG2 ARG 89 far 0 45 0 - 8.9-12.3 HB3 MET 68 - HG LEU 26 far 0 68 0 - 9.2-10.0 HD3 LYS 86 - HG3 ARG 141 far 0 76 0 - 9.3-13.1 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 12 assignments used, quality = 1.00: * HB3 ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.4-2.6 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 - 3.7-7.5 HB3 ARG 140 - HG3 ARG 141 far 0 100 0 - 4.6-7.4 HB2 LYS 86 - HG2 ARG 89 far 0 36 0 - 5.8-9.9 HB2 ARG 144 - HG3 ARG 141 far 0 90 0 - 6.8-12.8 HB3 LYS 85 - HG2 ARG 89 far 0 40 0 - 8.0-11.1 HB ILE 136 - HG3 ARG 141 far 0 73 0 - 8.1-11.3 HB2 LYS 24 - HG LEU 26 far 0 61 0 - 8.1-8.9 HB2 LYS 36 - HG LEU 26 far 0 57 0 - 9.4-10.9 HB ILE 101 - HG2 ARG 89 far 0 61 0 - 9.4-11.3 HB3 GLN 111 - HG LEU 26 far 0 63 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 4808 from cnoeabs.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 HB3 LEU 26 - HG LEU 26 far 2 34 5 - 2.8-3.0 HB2 LEU 87 - HG2 ARG 89 far 0 65 0 - 4.8-8.0 HG3 ARG 144 - HG3 ARG 141 far 0 97 0 - 5.5-11.7 HG2 ARG 144 - HG3 ARG 141 far 0 100 0 - 5.6-12.0 HB3 LEU 64 - HG LEU 26 far 0 63 0 - 6.9-8.4 HD2 LYS 24 - HG LEU 26 far 0 46 0 - 7.6-10.5 HG LEU 108 - HG2 ARG 89 far 0 69 0 - 9.4-11.1 HB2 LEU 97 - HG2 ARG 89 far 0 69 0 - 9.6-11.3 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 2.3-3.0 3.0=100 HD3 ARG 140 - HG3 ARG 141 far 5 93 5 - 3.2-9.9 HD2 ARG 140 - HG3 ARG 141 far 4 81 5 - 3.1-9.9 HD2 ARG 144 - HG3 ARG 141 far 0 87 0 - 4.4-13.0 HD3 ARG 144 - HG3 ARG 141 far 0 95 0 - 5.4-12.8 HA VAL 73 - HG2 ARG 89 far 0 62 0 - 9.8-12.1 HD3 ARG 55 - HG LEU 26 far 0 57 0 - 9.8-12.9 HD2 ARG 55 - HG LEU 26 far 0 48 0 - 9.9-13.0 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 2.3-3.0 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 140 - HG3 ARG 141 far 5 97 5 - 3.2-9.9 HD2 ARG 140 - HG3 ARG 141 far 4 89 5 - 3.1-9.9 HD2 ARG 144 - HG3 ARG 141 far 0 78 0 - 4.4-13.0 HD3 ARG 144 - HG3 ARG 141 far 0 89 0 - 5.4-12.8 HA VAL 73 - HG2 ARG 89 far 0 57 0 - 9.8-12.1 HD3 ARG 55 - HG LEU 26 far 0 51 0 - 9.8-12.9 HD2 ARG 55 - HG LEU 26 far 0 41 0 - 9.9-13.0 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 = 0.99: H ARG 141 + HG3 ARG 141 OK 98 98 100 100 2.6-4.3 7841/2.8=77, 4.9=72...(18) * H GLU 142 + HG3 ARG 141 OK 50 100 50 100 2.5-5.0 7852/2.8=81, 7854=76...(12) H ILE 136 - HG3 ARG 141 far 0 71 0 - 8.6-11.1 Violated in 0 structures by 0.00 A. Peak 4814 from cnoeabs.peaks (4.24, 3.20, 43.40 ppm; 5.41 A): 6 out of 22 assignments used, quality = 1.00: * HA ARG 141 + HD2 ARG 141 OK 100 100 100 100 4.2-5.3 5.2=100 HA ARG 141 + HD3 ARG 141 OK 99 99 100 100 3.7-5.2 5.2=100 HA SER 138 + HD2 ARG 141 OK 63 65 100 96 2.7-4.9 9717/3.5=47...(8) HA SER 138 + HD3 ARG 141 OK 62 64 100 97 2.6-5.0 9717/3.5=47...(9) HA ARG 141 + HD3 ARG 140 OK 28 80 35 99 3.6-8.0 ~7837=51, ~7834=47...(18) HA GLU 142 + HD3 ARG 141 OK 21 95 25 89 5.2-7.1 ~7854=47, ~7853=43...(8) HA GLU 142 - HD3 ARG 144 poor 19 77 25 - 4.6-10.9 HA GLU 142 - HD2 ARG 141 far 10 97 10 - 5.3-8.0 HA GLU 142 - HD2 ARG 144 far 6 60 10 - 4.7-10.9 HA ARG 141 - HD3 ARG 144 lone 1 84 40 3 3.4-10.2 10510/6.1=1 HA ARG 141 - HD2 ARG 144 lone 1 65 40 3 2.8-10.3 10510/6.1=1 HA ALA 134 - HD2 ARG 141 far 0 63 0 - 6.3-10.8 HA ALA 134 - HD3 ARG 141 far 0 61 0 - 6.3-10.8 HA SER 138 - HD3 ARG 140 far 0 45 0 - 6.5-8.5 HA ALA 134 - HD3 ARG 140 far 0 43 0 - 7.1-9.2 HA ALA 135 - HD2 ARG 141 far 0 73 0 - 7.5-10.7 HA ALA 135 - HD3 ARG 141 far 0 71 0 - 7.5-10.5 HA GLU 142 - HD3 ARG 140 far 0 74 0 - 8.0-10.8 HA SER 138 - HD2 ARG 144 far 0 36 0 - 8.3-15.2 HA ALA 135 - HD3 ARG 140 far 0 52 0 - 8.6-10.3 HA SER 138 - HD3 ARG 144 far 0 48 0 - 9.3-15.0 HB THR 102 - HD2 ARG 144 far 0 64 0 - 9.8-24.9 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 5 assignments used, quality = 1.00: * HB2 ARG 141 + HD2 ARG 141 OK 100 100 100 100 2.4-4.1 3.5=100 HB2 ARG 141 + HD3 ARG 141 OK 99 99 100 100 2.5-3.7 3.5=100 HB2 ARG 141 - HD3 ARG 140 far 12 80 15 - 3.9-9.7 HB2 ARG 141 - HD3 ARG 144 far 0 84 0 - 4.9-12.5 HB2 ARG 141 - HD2 ARG 144 far 0 65 0 - 4.9-12.4 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 19 assignments used, quality = 1.00: * HB3 ARG 141 + HD2 ARG 141 OK 100 100 100 100 2.6-3.7 3.5=100 HB3 ARG 141 + HD3 ARG 141 OK 99 99 100 100 2.2-3.7 3.5=100 HB3 ARG 140 + HD3 ARG 140 OK 79 79 100 100 2.1-3.7 3.4=100 HB2 ARG 144 + HD3 ARG 144 OK 70 70 100 100 2.1-4.2 4.0=100 HB2 ARG 144 + HD2 ARG 144 OK 53 53 100 100 2.0-4.2 4.0=100 HB3 ARG 140 - HD2 ARG 144 far 6 65 10 - 4.0-14.1 HB ILE 136 - HD3 ARG 140 far 0 52 0 - 4.3-7.3 HB3 ARG 140 - HD3 ARG 144 far 0 83 0 - 4.6-13.9 HB3 ARG 141 - HD3 ARG 140 far 0 80 0 - 4.8-8.5 HB3 ARG 140 - HD3 ARG 141 far 0 99 0 - 5.4-9.2 HB3 ARG 141 - HD2 ARG 144 far 0 65 0 - 5.7-12.8 HB3 ARG 141 - HD3 ARG 144 far 0 84 0 - 6.0-12.7 HB3 ARG 140 - HD2 ARG 141 far 0 100 0 - 6.2-9.2 HB2 ARG 144 - HD3 ARG 140 far 0 67 0 - 6.2-16.0 HB2 ARG 144 - HD2 ARG 141 far 0 90 0 - 7.6-13.7 HB3 GLN 111 - HD3 ARG 55 far 0 63 0 - 7.8-12.4 HB ILE 136 - HD3 ARG 141 far 0 71 0 - 7.9-12.3 HB ILE 136 - HD2 ARG 141 far 0 73 0 - 8.0-12.3 HB2 ARG 144 - HD3 ARG 141 far 0 89 0 - 8.5-12.8 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 17 assignments used, quality = 1.00: * HG2 ARG 141 + HD2 ARG 141 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 141 + HD3 ARG 141 OK 99 99 100 100 2.4-3.0 3.0=100 HG2 ARG 144 + HD3 ARG 144 OK 83 83 100 100 2.2-3.0 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 141 - HD3 ARG 140 far 0 80 0 - 4.5-10.6 HG2 ARG 141 - HD2 ARG 144 far 0 65 0 - 4.6-12.6 HG2 ARG 141 - HD3 ARG 144 far 0 84 0 - 4.9-12.3 HG3 ARG 144 - HD3 ARG 140 far 0 75 0 - 6.0-15.1 HG2 ARG 144 - HD3 ARG 140 far 0 79 0 - 6.2-13.8 HG3 ARG 144 - HD2 ARG 141 far 0 97 0 - 6.6-13.9 HG3 ARG 109 - HD3 ARG 140 far 0 43 0 - 6.7-10.7 HG3 ARG 144 - HD3 ARG 141 far 0 96 0 - 7.2-13.8 HG2 ARG 144 - HD2 ARG 141 far 0 100 0 - 7.3-13.9 HG2 ARG 144 - HD3 ARG 141 far 0 99 0 - 7.5-14.1 HB3 LEU 64 - HD3 ARG 55 far 0 63 0 - 9.2-13.3 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 18 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 2.3-3.0 3.0=100 HG2 ARG 140 + HD3 ARG 140 OK 43 43 100 100 2.2-3.0 2.9=100 HG3 ARG 141 - HD3 ARG 140 far 4 80 5 - 3.2-9.9 HB2 ARG 145 - HD3 ARG 144 far 4 73 5 - 3.7-9.1 HB2 ARG 145 - HD2 ARG 144 far 3 56 5 - 3.8-8.2 HG3 ARG 141 - HD2 ARG 144 far 0 65 0 - 4.4-13.0 HG2 ARG 140 - HD2 ARG 141 far 0 63 0 - 4.7-9.7 HG13 ILE 136 - HD3 ARG 140 far 0 41 0 - 4.9-8.8 HG2 ARG 140 - HD3 ARG 141 far 0 61 0 - 5.3-9.7 HG3 ARG 141 - HD3 ARG 144 far 0 84 0 - 5.4-12.8 HG2 ARG 140 - HD2 ARG 144 far 0 34 0 - 6.2-14.8 HG2 ARG 140 - HD3 ARG 144 far 0 46 0 - 6.7-15.0 HB2 ARG 145 - HD3 ARG 140 far 0 70 0 - 7.1-18.8 HB ILE 58 - HD3 ARG 55 far 0 53 0 - 7.6-11.9 HB2 ARG 145 - HD2 ARG 141 far 0 93 0 - 8.7-17.7 HG LEU 26 - HD3 ARG 55 far 0 67 0 - 9.8-12.9 HB2 ARG 145 - HD3 ARG 141 far 0 92 0 - 10.0-16.3 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): 7 out of 23 assignments used, quality = 1.00: * HA ARG 141 + HD3 ARG 141 OK 100 100 100 100 3.7-5.2 5.2=100 HA ARG 141 + HD2 ARG 141 OK 99 99 100 100 4.2-5.3 5.2=100 HA SER 138 + HD3 ARG 141 OK 64 65 100 97 2.6-5.0 9717/3.5=48...(9) HA SER 138 + HD2 ARG 141 OK 61 64 100 96 2.7-4.9 9717/3.5=48...(8) HA ARG 141 + HD3 ARG 140 OK 32 91 35 99 3.6-8.0 ~7837=55, ~7834=51...(18) HA GLU 142 + HD3 ARG 141 OK 31 97 35 91 5.2-7.1 ~7854=50, ~7853=46...(8) HA ARG 141 + HD2 ARG 140 OK 24 69 35 99 4.5-8.0 ~7837=55, ~7834=51...(18) HA GLU 142 - HD3 ARG 144 poor 19 63 30 - 4.6-10.9 HA GLU 142 - HD2 ARG 141 poor 19 95 20 - 5.3-8.0 HA SER 138 - HD2 ARG 140 far 6 38 15 - 5.8-8.6 HA ARG 141 - HD3 ARG 144 lone 1 70 40 3 3.4-10.2 10510/6.1=1 HA ALA 134 - HD2 ARG 141 far 0 61 0 - 6.3-10.8 HA ALA 134 - HD3 ARG 141 far 0 63 0 - 6.3-10.8 HA SER 138 - HD3 ARG 140 far 0 54 0 - 6.5-8.5 HA ALA 134 - HD2 ARG 140 far 0 36 0 - 6.8-10.1 HA ALA 134 - HD3 ARG 140 far 0 52 0 - 7.1-9.2 HA ALA 135 - HD2 ARG 141 far 0 71 0 - 7.5-10.7 HA ALA 135 - HD3 ARG 141 far 0 73 0 - 7.5-10.5 HA GLU 142 - HD3 ARG 140 far 0 85 0 - 8.0-10.8 HA ALA 135 - HD3 ARG 140 far 0 61 0 - 8.6-10.3 HA ALA 135 - HD2 ARG 140 far 0 43 0 - 8.6-10.2 HA GLU 142 - HD2 ARG 140 far 0 63 0 - 8.7-10.7 HA SER 138 - HD3 ARG 144 far 0 38 0 - 9.3-15.0 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 5 assignments used, quality = 1.00: * HB2 ARG 141 + HD3 ARG 141 OK 100 100 100 100 2.5-3.7 3.5=100 HB2 ARG 141 + HD2 ARG 141 OK 99 99 100 100 2.4-4.1 3.5=100 HB2 ARG 141 - HD3 ARG 140 far 14 91 15 - 3.9-9.7 HB2 ARG 141 - HD2 ARG 140 far 10 69 15 - 3.9-9.8 HB2 ARG 141 - HD3 ARG 144 far 0 70 0 - 4.9-12.5 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 20 assignments used, quality = 1.00: * HB3 ARG 141 + HD3 ARG 141 OK 100 100 100 100 2.2-3.7 3.5=100 HB3 ARG 141 + HD2 ARG 141 OK 99 99 100 100 2.6-3.7 3.5=100 HB3 ARG 140 + HD3 ARG 140 OK 91 91 100 100 2.1-3.7 3.4=100 HB3 ARG 140 + HD2 ARG 140 OK 68 68 100 100 2.2-3.7 3.4=100 HB2 ARG 144 + HD3 ARG 144 OK 57 57 100 100 2.1-4.2 4.0=100 HB ILE 136 - HD3 ARG 140 far 3 61 5 - 4.3-7.3 HB3 ARG 140 - HD3 ARG 144 far 0 69 0 - 4.6-13.9 HB ILE 136 - HD2 ARG 140 far 0 43 0 - 4.7-6.5 HB3 ARG 141 - HD2 ARG 140 far 0 69 0 - 4.8-8.5 HB3 ARG 141 - HD3 ARG 140 far 0 91 0 - 4.8-8.5 HB3 ARG 140 - HD3 ARG 141 far 0 100 0 - 5.4-9.2 HB3 ARG 141 - HD3 ARG 144 far 0 70 0 - 6.0-12.7 HB3 ARG 140 - HD2 ARG 141 far 0 99 0 - 6.2-9.2 HB2 ARG 144 - HD3 ARG 140 far 0 78 0 - 6.2-16.0 HB2 ARG 144 - HD2 ARG 140 far 0 57 0 - 7.6-16.6 HB2 ARG 144 - HD2 ARG 141 far 0 89 0 - 7.6-13.7 HB3 GLN 111 - HD3 ARG 55 far 0 50 0 - 7.8-12.4 HB ILE 136 - HD3 ARG 141 far 0 73 0 - 7.9-12.3 HB ILE 136 - HD2 ARG 141 far 0 71 0 - 8.0-12.3 HB2 ARG 144 - HD3 ARG 141 far 0 90 0 - 8.5-12.8 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 18 assignments used, quality = 1.00: * HG2 ARG 141 + HD3 ARG 141 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 141 + HD2 ARG 141 OK 99 99 100 100 2.4-3.0 3.0=100 HG2 ARG 144 + HD3 ARG 144 OK 69 69 100 100 2.2-3.0 3.0=100 HG3 ARG 144 + HD3 ARG 144 OK 64 64 100 100 2.4-3.0 3.0=100 HG2 ARG 141 - HD3 ARG 140 far 0 91 0 - 4.5-10.6 HG2 ARG 141 - HD2 ARG 140 far 0 69 0 - 4.8-10.6 HG2 ARG 141 - HD3 ARG 144 far 0 70 0 - 4.9-12.3 HG3 ARG 144 - HD3 ARG 140 far 0 86 0 - 6.0-15.1 HG2 ARG 144 - HD3 ARG 140 far 0 91 0 - 6.2-13.8 HG3 ARG 144 - HD2 ARG 141 far 0 96 0 - 6.6-13.9 HG3 ARG 109 - HD2 ARG 140 far 0 36 0 - 6.6-10.1 HG3 ARG 109 - HD3 ARG 140 far 0 52 0 - 6.7-10.7 HG2 ARG 144 - HD2 ARG 140 far 0 68 0 - 7.2-14.2 HG3 ARG 144 - HD2 ARG 140 far 0 64 0 - 7.2-15.4 HG3 ARG 144 - HD3 ARG 141 far 0 97 0 - 7.2-13.8 HG2 ARG 144 - HD2 ARG 141 far 0 99 0 - 7.3-13.9 HG2 ARG 144 - HD3 ARG 141 far 0 100 0 - 7.5-14.1 HB3 LEU 64 - HD3 ARG 55 far 0 50 0 - 9.2-13.3 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 19 assignments used, quality = 1.00: * HG3 ARG 141 + HD3 ARG 141 OK 100 100 100 100 2.3-3.0 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 2.3-2.9 2.9=100 HG3 ARG 141 - HD2 ARG 140 far 7 69 10 - 3.1-9.9 HG3 ARG 141 - HD3 ARG 140 far 5 91 5 - 3.2-9.9 HB2 ARG 145 - HD3 ARG 144 far 3 60 5 - 3.7-9.1 HG2 ARG 140 - HD2 ARG 141 far 0 61 0 - 4.7-9.7 HG13 ILE 136 - HD3 ARG 140 far 0 50 0 - 4.9-8.8 HG13 ILE 136 - HD2 ARG 140 far 0 34 0 - 4.9-7.9 HG2 ARG 140 - HD3 ARG 141 far 0 63 0 - 5.3-9.7 HG3 ARG 141 - HD3 ARG 144 far 0 70 0 - 5.4-12.8 HG2 ARG 140 - HD3 ARG 144 far 0 36 0 - 6.7-15.0 HB2 ARG 145 - HD3 ARG 140 far 0 81 0 - 7.1-18.8 HB ILE 58 - HD3 ARG 55 far 0 41 0 - 7.6-11.9 HB2 ARG 145 - HD2 ARG 141 far 0 92 0 - 8.7-17.7 HB2 ARG 145 - HD2 ARG 140 far 0 59 0 - 8.7-19.3 HG LEU 26 - HD3 ARG 55 far 0 52 0 - 9.8-12.9 HB2 ARG 145 - HD3 ARG 141 far 0 93 0 - 10.0-16.3 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 4 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 83 86 100 97 3.4-3.6 3.6=80, 7852/3.0=48...(7) H ARG 141 + HA ARG 141 OK 82 82 100 100 2.8-2.9 2.9=100 H ARG 141 - HA GLU 142 far 0 98 0 - 5.1-5.4 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; 3.11 A increased from 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 3.0=100 HB2 GLU 142 - HA ARG 141 far 0 86 0 - 5.5-5.7 Violated in 0 structures by 0.00 A. Peak 4834 from cnoeabs.peaks (2.10, 4.25, 56.56 ppm; 2.83 A increased from 2.66 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 142 + HA GLU 142 OK 100 100 100 100 2.5-2.8 4846=98, 3.0/4836=41...(23) HB3 GLU 142 - HA ARG 141 far 0 86 0 - 6.3-6.6 Violated in 1 structures by 0.00 A. Peak 4835 from cnoeabs.peaks (2.32, 4.25, 56.56 ppm; 3.40 A increased from 3.20 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 142 + HA GLU 142 OK 100 100 100 100 2.3-3.6 4853=100, 1.8/4836=81...(22) HG2 GLU 142 - HA ARG 141 far 0 86 0 - 5.9-7.3 Violated in 1 structures by 0.01 A. Peak 4836 from cnoeabs.peaks (2.27, 4.25, 56.56 ppm; 3.04 A): 1 out of 2 assignments used, quality = 0.99: * HG3 GLU 142 + HA GLU 142 OK 99 100 100 99 2.0-3.1 4860=64, 1.8/4853=59...(13) HG3 GLU 142 - HA ARG 141 far 0 86 0 - 5.5-6.7 Violated in 1 structures by 0.00 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 2.1-3.1 7865=100, 7867/4834=41...(10) H GLY 143 - HA ARG 141 poor 15 86 55 31 3.5-6.6 4.6/7850=16, 9752/3.0=6...(5) 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 2.1-2.5 7858=100, 7859/1.8=59...(14) H ARG 141 - HB2 GLU 142 far 0 98 0 - 4.4-5.0 H ILE 136 - HB2 GLU 142 far 0 71 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 4839 from cnoeabs.peaks (4.25, 1.98, 29.77 ppm; 3.12 A increased from 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 3.0=100 HA ARG 140 - HB2 GLU 142 far 0 63 0 - 4.7-6.2 HA SER 138 - HB2 GLU 142 far 0 90 0 - 5.1-6.7 HA ARG 141 - HB2 GLU 142 far 0 97 0 - 5.5-5.7 HA ALA 135 - HB2 GLU 142 far 0 95 0 - 8.8-10.2 Violated in 0 structures by 0.00 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; 3.09 A increased from 2.90 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 142 + HB2 GLU 142 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 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; 3.74 A increased from 3.52 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 142 + HB3 GLU 142 OK 100 100 100 100 3.3-3.6 7859=100, 7858/1.8=93...(12) H GLU 131 + HB2 GLU 131 OK 82 82 100 100 3.6-3.6 7650=94, 4447/1.8=66...(25) H ARG 141 - HB3 GLU 142 far 0 98 0 - 5.8-6.4 H ILE 136 - HB2 GLU 131 far 0 54 0 - 7.5-7.8 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 2.5-2.8 4834=100, 4836/3.0=42...(24) HA ARG 140 - HB3 GLU 142 far 0 63 0 - 5.8-7.1 HA ARG 141 - HB3 GLU 142 far 0 97 0 - 6.3-6.6 HA ALA 135 - HB2 GLU 131 far 0 76 0 - 6.7-7.0 HA SER 138 - HB3 GLU 142 far 0 90 0 - 6.8-8.0 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 - 9.8-10.2 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 1 assignment used, quality = 1.00: * HG2 GLU 142 + HB3 GLU 142 OK 100 100 100 100 2.3-2.9 3.0=100 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 4 assignments used, quality = 1.00: * HG3 GLU 142 + HB3 GLU 142 OK 99 100 100 99 2.7-3.0 3.0=87, 4836/4834=46...(16) HG2 GLU 131 + HB2 GLU 131 OK 85 85 100 100 2.5-2.5 2.9=94, 4455/3.0=33...(17) HG3 PRO 129 - HB2 GLU 131 far 0 79 0 - 8.6-8.7 HG3 GLU 81 - HB2 GLU 131 far 0 76 0 - 9.0-9.7 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 2.3-4.3 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 4 assignments used, quality = 1.00: * H GLU 142 + HG2 GLU 142 OK 100 100 100 100 2.9-3.8 7860=100, 7861/1.8=81...(11) H ARG 124 - HG3 GLU 120 poor 19 55 60 56 3.8-4.6 9488/3.8=39, 3.9/4854=14...(6) H ARG 141 - HG2 GLU 142 far 0 98 0 - 5.2-6.3 H THR 74 - HG3 GLU 120 far 0 37 0 - 6.2-7.6 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 2.3-3.6 4835=98, 4836/1.8=80...(22) HA SER 138 - HG2 GLU 142 far 0 90 0 - 4.7-6.8 HA ARG 141 - HG2 GLU 142 far 0 97 0 - 5.9-7.3 HA ARG 140 - HG2 GLU 142 far 0 63 0 - 6.6-7.8 HA ALA 135 - HG2 GLU 142 far 0 95 0 - 8.6-10.5 HA LYS 85 - HG2 GLU 142 far 0 71 0 - 9.8-12.1 Violated in 2 structures by 0.01 A. Peak 4854 from cnoeabs.peaks (1.98, 2.32, 36.46 ppm; 3.28 A): 2 out of 4 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 32 72 100 44 2.7-3.5 9495/9494=18, 2234=11...(10) HG3 GLU 122 - HG3 GLU 120 far 0 57 0 - 7.6-9.9 QE MET 113 - HG3 GLU 120 far 0 74 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 4855 from cnoeabs.peaks (2.10, 2.32, 36.46 ppm; 3.10 A increased from 2.76 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLU 142 + HG2 GLU 142 OK 100 100 100 100 2.3-2.9 3.0=100 HB VAL 73 - HG3 GLU 120 far 0 53 0 - 6.4-7.5 HG2 PRO 118 - HG3 GLU 120 far 0 72 0 - 8.7-9.4 HG2 GLU 122 - HG3 GLU 120 far 0 59 0 - 8.9-10.3 HB2 GLU 75 - HG3 GLU 120 far 0 49 0 - 9.9-11.3 Violated in 0 structures by 0.00 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 5 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 - 9.0-10.2 HG2 GLU 131 - HG3 GLU 120 far 0 77 0 - 9.2-10.7 HB3 MET 113 - HG3 GLU 120 far 0 77 0 - 9.8-10.9 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 3.8-5.5 4.9=100 H VAL 71 - HG3 GLU 120 far 0 41 0 - 8.5-10.3 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 8 assignments used, quality = 1.00: * H GLU 142 + HG3 GLU 142 OK 100 100 100 100 2.2-3.8 7861=86, 7860/1.8=71...(11) H GLU 131 + HG2 GLU 131 OK 84 84 100 100 3.5-3.6 7652=98, 4461/1.8=76...(21) H ARG 141 - HG3 GLU 142 far 0 98 0 - 4.4-6.4 H THR 74 - HG3 GLU 75 far 0 36 0 - 5.3-5.5 H ILE 136 - HG2 GLU 131 far 0 55 0 - 6.8-7.0 H THR 74 - HG2 GLU 90 far 0 37 0 - 8.5-11.5 H THR 74 - HG3 GLU 90 far 0 20 0 - 8.6-10.9 H ILE 136 - HG3 GLU 142 far 0 71 0 - 9.9-13.2 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 2.0-3.1 4836=100, 4853/1.8=77...(14) HA SER 138 - HG3 GLU 142 far 0 90 0 - 4.5-7.5 HA ARG 141 - HG3 GLU 142 far 0 97 0 - 5.5-6.7 HA ARG 140 - HG3 GLU 142 far 0 63 0 - 6.0-8.1 HA ALA 135 - HG2 GLU 131 far 0 78 0 - 6.7-7.0 HB THR 99 - HG2 GLU 90 far 0 61 0 - 7.7-9.9 HB THR 92 - HG2 GLU 90 far 0 75 0 - 8.0-10.0 HA ALA 135 - HG3 GLU 142 far 0 95 0 - 8.3-12.1 HA LYS 85 - HG3 GLU 90 far 0 26 0 - 8.5-9.7 HA LYS 85 - HG2 GLU 90 far 0 46 0 - 8.7-11.5 HB THR 99 - HG3 GLU 90 far 0 35 0 - 8.7-10.0 HB THR 92 - HG3 GLU 90 far 0 45 0 - 8.8-9.9 HA LEU 95 - HG2 GLU 90 far 0 50 0 - 9.3-12.7 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 9 assignments used, quality = 1.00: * HB2 GLU 142 + HG3 GLU 142 OK 99 100 100 99 2.3-3.0 3.0=91, 3.0/4836=44...(16) HB3 GLU 75 + HG3 GLU 75 OK 72 72 100 100 2.7-2.7 3.0=93, 2221/1.8=64...(23) HB3 GLU 90 + HG2 GLU 90 OK 52 54 100 97 2.3-3.0 3.0=92, 3.0/2912=31...(9) HB3 GLU 90 + HG3 GLU 90 OK 31 31 100 99 2.4-3.0 3.0=92, ~2939=21...(15) HB3 GLU 90 - HG3 GLU 75 far 0 54 0 - 5.6-7.4 HB3 GLU 75 - HG2 GLU 90 far 0 73 0 - 8.2-10.8 QE MET 113 - HG2 GLU 131 far 0 84 0 - 8.2-8.7 HB3 GLU 75 - HG3 GLU 90 far 0 43 0 - 8.4-9.8 QE MET 59 - HG2 GLU 90 far 0 75 0 - 9.9-12.7 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 9 assignments used, quality = 0.98: HB2 GLU 131 + HG2 GLU 131 OK 80 82 100 97 2.5-2.5 2.9=77, 3.0/4435=28...(17) * HB3 GLU 142 + HG3 GLU 142 OK 77 100 80 97 2.7-3.0 3.0=71, 4834/4836=40...(16) HB2 GLU 75 + HG3 GLU 75 OK 48 48 100 99 2.2-2.2 3.0=73, 1.8/2222=48...(21) HB VAL 73 - HG3 GLU 75 far 0 52 0 - 7.1-7.2 HB2 GLU 75 - HG2 GLU 90 far 0 48 0 - 7.7-10.7 HB2 PRO 129 - HG2 GLU 131 far 0 66 0 - 7.9-8.1 HB2 GLU 75 - HG3 GLU 90 far 0 27 0 - 8.0-9.8 HB VAL 73 - HG2 GLU 90 far 0 52 0 - 8.5-11.5 HB VAL 73 - HG3 GLU 90 far 0 30 0 - 8.5-11.1 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 3 assignments used, quality = 1.00: * HG2 GLU 142 + HG3 GLU 142 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 120 - HG2 GLU 131 far 0 60 0 - 9.0-11.3 HG3 GLU 120 - HG2 GLU 131 far 0 85 0 - 9.2-10.7 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): 1 out of 3 assignments used, quality = 1.00: * H GLY 143 + HG3 GLU 142 OK 100 100 100 100 3.2-5.1 4.9=100 H VAL 71 - HG3 GLU 75 far 2 40 5 - 7.1-7.3 H VAL 71 - HG2 GLU 90 far 0 41 0 - 9.7-13.5 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 4 assignments used, quality = 1.00: * HA3 GLY 143 + HA2 GLY 143 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 SER 103 - HA2 GLY 143 far 0 97 0 - 7.9-14.6 HA PHE 106 - HA2 GLY 143 far 0 93 0 - 8.3-14.2 HB2 SER 138 - HA2 GLY 143 far 0 71 0 - 9.8-12.2 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 2.2-3.3 3.5=100 H ARG 145 - HA2 GLY 143 far 8 76 10 - 3.2-6.9 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 2 assignments used, quality = 1.00: * H GLY 143 + HA3 GLY 143 OK 100 100 100 100 2.4-2.9 3.0=100 H ALA 105 - HA3 GLY 143 far 0 93 0 - 9.3-16.6 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 4 assignments used, quality = 1.00: * HA2 GLY 143 + HA3 GLY 143 OK 100 100 100 100 1.8-1.8 1.8=100 HA PHE 106 - HA3 GLY 143 far 0 71 0 - 6.8-14.9 HB3 SER 103 - HA3 GLY 143 far 0 60 0 - 7.6-15.0 HA LYS 86 - HA3 GLY 143 far 0 100 0 - 9.8-15.4 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 8 76 10 - 4.2-6.9 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 = 0.98: * H ARG 144 + HA ARG 144 OK 96 100 100 96 2.9-2.9 3.0=78, 7878/4876=29...(12) H ARG 145 + HA ARG 144 OK 54 76 85 83 2.2-3.5 7887=59, 7888/4876=29...(7) Violated in 3 structures by 0.01 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; 2.84 A increased from 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=86, 7888/7887=47...(19) HB3 ARG 140 - HA ARG 144 far 0 83 0 - 4.2-12.3 HB3 ARG 141 - HA ARG 144 far 0 90 0 - 7.7-10.5 Violated in 3 structures by 0.02 A. Peak 4877 from cnoeabs.peaks (1.73, 4.36, 55.57 ppm; 3.14 A increased from 2.96 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 144 + HA ARG 144 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 140 - HA ARG 144 far 0 97 0 - 6.8-14.3 Violated in 0 structures by 0.00 A. Peak 4878 from cnoeabs.peaks (1.60, 4.36, 55.57 ppm; 3.70 A increased from 2.96 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 144 + HA ARG 144 OK 100 100 100 100 2.1-3.8 3.9=83, 3.0/4876=75...(34) HG3 ARG 144 + HA ARG 144 OK 93 93 100 100 2.2-3.9 3.9=83, 3.0/4876=75...(34) HG2 ARG 141 - HA ARG 144 far 0 100 0 - 6.4-10.7 Violated in 0 structures by 0.00 A. Peak 4879 from cnoeabs.peaks (1.62, 4.36, 55.57 ppm; 3.78 A increased from 3.18 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 144 + HA ARG 144 OK 100 100 100 100 2.2-3.9 3.9=89, 3.0/4876=77...(34) HG2 ARG 144 + HA ARG 144 OK 93 93 100 100 2.1-3.8 3.9=89, 3.0/4876=77...(34) HG2 ARG 141 - HA ARG 144 far 0 97 0 - 6.4-10.7 Violated in 0 structures by 0.00 A. Peak 4880 from cnoeabs.peaks (3.18, 4.36, 55.57 ppm; 5.01 A increased from 4.22 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 144 + HA ARG 144 OK 100 100 100 100 2.3-5.2 5.2=92, 4.0/4876=88...(27) HD3 ARG 144 + HA ARG 144 OK 95 100 95 100 2.3-5.5 5.2=92, 4.0/4876=88...(27) HD3 ARG 141 - HA ARG 144 far 0 78 0 - 8.6-11.7 HD2 ARG 141 - HA ARG 144 far 0 87 0 - 8.7-13.0 Violated in 0 structures by 0.00 A. Peak 4881 from cnoeabs.peaks (3.19, 4.36, 55.57 ppm; 5.01 A increased from 4.22 A): 2 out of 5 assignments used, quality = 1.00: HD2 ARG 144 + HA ARG 144 OK 100 100 100 100 2.3-5.2 5.2=92, 4.0/4876=88...(27) * HD3 ARG 144 + HA ARG 144 OK 95 100 95 100 2.3-5.5 5.2=92, 4.0/4876=88...(27) HD3 ARG 140 - HA ARG 144 far 0 65 0 - 5.8-14.6 HD3 ARG 141 - HA ARG 144 far 0 89 0 - 8.6-11.7 HD2 ARG 141 - HA ARG 144 far 0 95 0 - 8.7-13.0 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 3 assignments used, quality = 0.96: * H ARG 145 + HA ARG 144 OK 84 100 85 99 2.2-3.5 7887=96, 7888/4876=46...(8) H ARG 144 + HA ARG 144 OK 73 76 100 97 2.9-2.9 3.0=83, 4.0/4876=28...(12) H ARG 140 - HA ARG 144 far 0 93 0 - 6.6-12.7 Violated in 1 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 2.3-3.7 7878=77, 3.0/4876=70...(19) H ARG 145 + HB2 ARG 144 OK 74 76 100 97 2.0-3.3 7888=65, 3.6/4876=58...(10) H ARG 144 - HB3 ARG 141 far 0 57 0 - 5.7-9.1 H ARG 145 - HB3 ARG 141 far 0 36 0 - 8.1-12.7 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 - 7.7-10.5 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 - 3.8-6.5 HB3 ARG 144 - HB3 ARG 141 far 0 57 0 - 5.9-10.5 HG3 ARG 140 - HB2 ARG 144 far 0 97 0 - 8.5-15.5 HD2 LYS 86 - HB3 ARG 141 far 0 27 0 - 9.4-10.6 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 6 assignments used, quality = 1.00: * HG2 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.3-3.0 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 3.0-3.0 2.8=100 HG2 ARG 141 - HB2 ARG 144 far 0 100 0 - 5.6-11.8 HG3 ARG 144 - HB3 ARG 141 far 0 48 0 - 5.7-12.0 HG2 ARG 144 - HB3 ARG 141 far 0 57 0 - 6.3-12.1 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 2.3-3.0 3.0=100 HG2 ARG 141 + HB3 ARG 141 OK 52 52 100 100 3.0-3.0 2.8=100 HG2 ARG 141 - HB2 ARG 144 far 0 97 0 - 5.6-11.8 HG3 ARG 144 - HB3 ARG 141 far 0 57 0 - 5.7-12.0 HG2 ARG 144 - HB3 ARG 141 far 0 48 0 - 6.3-12.1 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 2.0-4.2 4.0=95, 4922/1.8=41...(24) HD3 ARG 144 + HB2 ARG 144 OK 95 100 95 100 2.1-4.2 4.0=95, 4880/4876=62...(22) HD2 ARG 141 + HB3 ARG 141 OK 43 43 100 100 2.6-3.7 3.5=100 HD3 ARG 141 + HB3 ARG 141 OK 38 38 100 100 2.2-3.7 3.5=100 HD2 ARG 144 - HB3 ARG 141 far 0 57 0 - 5.7-12.8 HD3 ARG 144 - HB3 ARG 141 far 0 56 0 - 6.0-12.7 HD2 ARG 141 - HB2 ARG 144 far 0 87 0 - 7.6-13.7 HD3 ARG 141 - HB2 ARG 144 far 0 78 0 - 8.5-12.8 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 2.1-4.2 4.0=97, 4881/4876=63...(22) HD2 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.0-4.2 4.0=97, 4922/1.8=41...(24) HD2 ARG 141 + HB3 ARG 141 OK 50 50 100 100 2.6-3.7 3.5=100 HD3 ARG 141 + HB3 ARG 141 OK 45 45 100 100 2.2-3.7 3.5=100 HD3 ARG 140 - HB3 ARG 141 far 0 30 0 - 4.8-8.5 HD2 ARG 144 - HB3 ARG 141 far 0 56 0 - 5.7-12.8 HD3 ARG 144 - HB3 ARG 141 far 0 57 0 - 6.0-12.7 HD3 ARG 140 - HB2 ARG 144 far 0 65 0 - 6.2-16.0 HD2 ARG 141 - HB2 ARG 144 far 0 95 0 - 7.6-13.7 HD3 ARG 141 - HB2 ARG 144 far 0 89 0 - 8.5-12.8 Violated in 0 structures by 0.00 A. Peak 4891 from cnoeabs.peaks (8.01, 1.87, 30.76 ppm; 3.88 A): 2 out of 6 assignments used, quality = 1.00: * H ARG 145 + HB2 ARG 144 OK 100 100 100 100 2.0-3.3 7888=100, 7887/4876=82...(10) H ARG 144 + HB2 ARG 144 OK 76 76 100 100 2.3-3.7 4.0=88, 3.0/4876=80...(19) H ARG 140 - HB3 ARG 141 far 0 48 0 - 4.4-4.8 H ARG 144 - HB3 ARG 141 far 0 36 0 - 5.7-9.1 H ARG 145 - HB3 ARG 141 far 0 57 0 - 8.1-12.7 H ARG 140 - HB2 ARG 144 far 0 93 0 - 8.5-13.7 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 2.3-3.6 4.0=76, 7878/1.8=68...(19) H ARG 145 + HB3 ARG 144 OK 74 76 100 97 3.1-3.9 4.3=64, 7888/1.8=60...(10) 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 2.3-3.0 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 0 83 0 - 4.4-12.9 HB3 ARG 141 - HB3 ARG 144 far 0 90 0 - 5.9-10.5 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; 3.12 A increased from 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=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 - 4.7-11.2 Violated in 0 structures by 0.00 A. Peak 4897 from cnoeabs.peaks (1.62, 1.73, 30.76 ppm; 3.06 A increased from 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=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 - 4.7-11.2 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 2.4-3.9 4.0=91, 1.8/4922=39...(27) HD3 ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.1-3.9 4.0=91, 4880/3.0=57...(25) HD2 ARG 141 - HB3 ARG 144 far 0 87 0 - 6.8-12.9 HD3 ARG 141 - HB3 ARG 144 far 0 78 0 - 7.4-12.5 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 2.1-3.9 4.0=91, 4881/3.0=57...(25) HD2 ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.4-3.9 4.0=91, 1.8/4922=39...(27) HD3 ARG 140 - HB3 ARG 144 far 0 65 0 - 5.3-14.4 HD2 ARG 141 - HB3 ARG 144 far 0 95 0 - 6.8-12.9 HD3 ARG 141 - HB3 ARG 144 far 0 89 0 - 7.4-12.5 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 3 assignments used, quality = 1.00: * H ARG 145 + HB3 ARG 144 OK 100 100 100 100 3.1-3.9 4.3=100 H ARG 144 + HB3 ARG 144 OK 76 76 100 100 2.3-3.6 4.0=100 H ARG 140 - HB3 ARG 144 far 0 93 0 - 6.7-12.5 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 = 0.98: * H ARG 144 + HG2 ARG 144 OK 80 100 80 100 2.0-4.8 7878/3.0=65, 4.9=58...(27) H ARG 144 + HG3 ARG 144 OK 73 81 90 100 2.0-4.6 7878/3.0=65, 4.9=58...(27) H ARG 145 + HG2 ARG 144 OK 42 76 60 93 2.2-5.0 7888/3.0=54, 7889/3.0=43...(8) H ARG 145 + HG3 ARG 144 OK 28 54 55 93 2.0-5.5 7888/3.0=54, 7889/3.0=43...(8) H THR 51 - HG3 ARG 49 poor 12 41 30 - 3.3-4.7 H ARG 144 - HG2 ARG 141 far 0 99 0 - 4.6-9.5 H ARG 145 - HG2 ARG 141 far 0 74 0 - 5.8-13.2 Violated in 0 structures by 0.00 A. Peak 4902 from cnoeabs.peaks (4.36, 1.60, 27.30 ppm; 3.78 A increased from 3.18 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.1-3.8 3.9=89, 4876/3.0=77...(34) HA ARG 144 + HG3 ARG 144 OK 81 81 100 100 2.2-3.9 3.9=89, 4876/3.0=77...(34) HB THR 51 - HG3 ARG 49 far 0 53 0 - 4.5-6.9 HA ARG 144 - HG2 ARG 141 far 0 99 0 - 6.4-10.7 Violated in 0 structures by 0.00 A. Peak 4903 from cnoeabs.peaks (1.87, 1.60, 27.30 ppm; 3.08 A increased from 2.90 A): 3 out of 11 assignments used, quality = 1.00: * HB2 ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ARG 141 + HG2 ARG 141 OK 89 89 100 100 3.0-3.0 2.8=100 HB2 ARG 144 + HG3 ARG 144 OK 81 81 100 100 2.3-3.0 3.0=100 HB3 LYS 48 - HG3 ARG 49 poor 19 52 70 51 2.8-8.3 4.3/6458=27...(6) HB2 LYS 48 - HG3 ARG 49 far 0 52 0 - 3.7-7.2 HB3 ARG 140 - HG3 ARG 144 far 0 60 0 - 4.2-12.8 HB3 ARG 140 - HG2 ARG 144 far 0 83 0 - 5.0-12.3 HB3 ARG 140 - HG2 ARG 141 far 0 81 0 - 5.5-7.6 HB2 ARG 144 - HG2 ARG 141 far 0 99 0 - 5.6-11.8 HB3 ARG 141 - HG3 ARG 144 far 0 67 0 - 5.7-12.0 HB3 ARG 141 - HG2 ARG 144 far 0 90 0 - 6.3-12.1 Violated in 0 structures by 0.00 A. Peak 4904 from cnoeabs.peaks (1.73, 1.60, 27.30 ppm; 2.98 A increased from 2.65 A): 3 out of 7 assignments used, quality = 1.00: * HB3 ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ARG 144 + HG3 ARG 144 OK 81 81 100 100 2.2-3.0 3.0=100 HB2 ARG 49 + HG3 ARG 49 OK 48 48 100 100 2.9-3.0 3.0=100 HG3 ARG 140 - HG2 ARG 141 far 0 96 0 - 4.2-8.7 HB3 ARG 144 - HG2 ARG 141 far 0 99 0 - 4.7-11.2 HG3 ARG 140 - HG3 ARG 144 far 0 75 0 - 6.9-14.3 HG3 ARG 140 - HG2 ARG 144 far 0 97 0 - 7.6-13.9 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 2.2-3.0 3.0=100 HD2 ARG 141 + HG2 ARG 141 OK 85 85 100 100 2.4-3.0 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 2.4-3.0 3.0=100 HD2 ARG 144 - HG2 ARG 141 far 0 99 0 - 4.6-12.6 HD3 ARG 144 - HG2 ARG 141 far 0 99 0 - 4.9-12.3 HD2 ARG 141 - HG3 ARG 144 far 0 64 0 - 6.6-13.9 HD3 ARG 141 - HG3 ARG 144 far 0 56 0 - 7.2-13.8 HD2 ARG 141 - HG2 ARG 144 far 0 87 0 - 7.3-13.9 HD3 ARG 141 - HG2 ARG 144 far 0 78 0 - 7.5-14.1 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 2.2-3.0 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 2.4-3.0 3.0=100 HD3 ARG 141 + HG2 ARG 141 OK 87 87 100 100 2.4-3.0 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 140 - HG2 ARG 141 far 0 64 0 - 4.5-10.6 HD2 ARG 144 - HG2 ARG 141 far 0 99 0 - 4.6-12.6 HG3 MET 46 - HG3 ARG 49 far 0 29 0 - 4.7-7.5 HD3 ARG 144 - HG2 ARG 141 far 0 99 0 - 4.9-12.3 HD3 ARG 140 - HG3 ARG 144 far 0 46 0 - 6.0-15.1 HD3 ARG 140 - HG2 ARG 144 far 0 65 0 - 6.2-13.8 HD2 ARG 141 - HG3 ARG 144 far 0 72 0 - 6.6-13.9 HD3 ARG 141 - HG3 ARG 144 far 0 65 0 - 7.2-13.8 HD2 ARG 141 - HG2 ARG 144 far 0 95 0 - 7.3-13.9 HD3 ARG 141 - HG2 ARG 144 far 0 89 0 - 7.5-14.1 HB3 TYR 117 - HG3 ARG 49 far 0 25 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 4909 from cnoeabs.peaks (8.01, 1.60, 27.30 ppm; 4.77 A): 5 out of 11 assignments used, quality = 1.00: * H ARG 145 + HG2 ARG 144 OK 100 100 100 100 2.2-5.0 7888/3.0=95, 7887/3.9=82...(8) H ARG 144 + HG2 ARG 144 OK 76 76 100 100 2.0-4.8 4.9=91, 7878/3.0=53...(27) H ARG 145 + HG3 ARG 144 OK 64 81 80 100 2.0-5.5 7888/3.0=95, 7887/3.9=82...(8) H ARG 144 + HG3 ARG 144 OK 54 54 100 100 2.0-4.6 4.9=91, 7878/3.0=53...(27) H THR 51 + HG3 ARG 49 OK 51 51 100 100 3.3-4.7 8222/1.8=94, 8220/3.0=70...(12) H GLN 47 - HG3 ARG 49 poor 19 41 45 - 4.3-6.8 H ARG 144 - HG2 ARG 141 far 4 74 5 - 4.6-9.5 H ARG 145 - HG2 ARG 141 far 0 99 0 - 5.8-13.2 H ARG 140 - HG2 ARG 141 far 0 92 0 - 6.4-7.3 H ARG 140 - HG3 ARG 144 far 0 70 0 - 7.1-12.4 H ARG 140 - HG2 ARG 144 far 0 93 0 - 7.2-12.4 Violated in 0 structures by 0.00 A. Peak 4910 from cnoeabs.peaks (8.03, 1.62, 27.30 ppm; 4.25 A): 4 out of 7 assignments used, quality = 1.00: * H ARG 144 + HG3 ARG 144 OK 95 100 95 100 2.0-4.6 7878/3.0=69, 4.9=64...(27) H ARG 144 + HG2 ARG 144 OK 77 81 95 100 2.0-4.8 7878/3.0=69, 4.9=64...(27) H ARG 145 + HG3 ARG 144 OK 47 76 65 95 2.0-5.5 7888/3.0=56, 7887/3.9=45...(8) H ARG 145 + HG2 ARG 144 OK 33 54 65 94 2.2-5.0 7888/3.0=56, 7887/3.9=45...(8) H THR 51 - HG3 ARG 49 poor 19 54 35 - 3.3-4.7 H ARG 144 - HG2 ARG 141 far 0 92 0 - 4.6-9.5 H ARG 145 - HG2 ARG 141 far 0 64 0 - 5.8-13.2 Violated in 0 structures by 0.00 A. Peak 4911 from cnoeabs.peaks (4.36, 1.62, 27.30 ppm; 3.65 A increased from 3.44 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.2-3.9 3.9=80, 4876/3.0=73...(34) HA ARG 144 + HG2 ARG 144 OK 81 81 100 100 2.1-3.8 3.9=80, 4876/3.0=73...(34) HB THR 51 - HG3 ARG 49 far 0 68 0 - 4.5-6.9 HA ARG 144 - HG2 ARG 141 far 0 92 0 - 6.4-10.7 Violated in 0 structures by 0.00 A. Peak 4912 from cnoeabs.peaks (1.87, 1.62, 27.30 ppm; 3.04 A): 4 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 2.3-3.0 3.0=100 HB3 ARG 141 + HG2 ARG 141 OK 78 78 100 100 3.0-3.0 2.8=100 HB3 LYS 48 + HG3 ARG 49 OK 23 67 70 49 2.8-8.3 4.3/6467=25...(6) HB2 LYS 48 - HG3 ARG 49 far 0 67 0 - 3.7-7.2 HB3 ARG 140 - HG3 ARG 144 far 0 83 0 - 4.2-12.8 HB3 ARG 140 - HG2 ARG 144 far 0 60 0 - 5.0-12.3 HB3 ARG 140 - HG2 ARG 141 far 0 71 0 - 5.5-7.6 HB2 ARG 144 - HG2 ARG 141 far 0 92 0 - 5.6-11.8 HB3 ARG 141 - HG3 ARG 144 far 0 90 0 - 5.7-12.0 HB3 ARG 141 - HG2 ARG 144 far 0 67 0 - 6.3-12.1 Violated in 0 structures by 0.00 A. Peak 4913 from cnoeabs.peaks (1.73, 1.62, 27.30 ppm; 3.06 A increased from 2.58 A): 3 out of 7 assignments used, quality = 1.00: * HB3 ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 144 + HG2 ARG 144 OK 81 81 100 100 2.3-3.0 3.0=100 HB2 ARG 49 + HG3 ARG 49 OK 62 62 100 100 2.9-3.0 3.0=100 HG3 ARG 140 - HG2 ARG 141 far 0 87 0 - 4.2-8.7 HB3 ARG 144 - HG2 ARG 141 far 0 92 0 - 4.7-11.2 HG3 ARG 140 - HG3 ARG 144 far 0 97 0 - 6.9-14.3 HG3 ARG 140 - HG2 ARG 144 far 0 75 0 - 7.6-13.9 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 2.2-3.0 3.0=100 HD2 ARG 141 + HG2 ARG 141 OK 75 75 100 100 2.4-3.0 3.0=100 HD3 ARG 141 + HG2 ARG 141 OK 66 66 100 100 2.4-3.0 3.0=100 HD2 ARG 144 - HG2 ARG 141 far 0 92 0 - 4.6-12.6 HD3 ARG 144 - HG2 ARG 141 far 0 91 0 - 4.9-12.3 HD2 ARG 141 - HG3 ARG 144 far 0 87 0 - 6.6-13.9 HD3 ARG 141 - HG3 ARG 144 far 0 78 0 - 7.2-13.8 HD2 ARG 141 - HG2 ARG 144 far 0 64 0 - 7.3-13.9 HD3 ARG 141 - HG2 ARG 144 far 0 56 0 - 7.5-14.1 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 2.4-3.0 3.0=100 HD3 ARG 144 + HG2 ARG 144 OK 81 81 100 100 2.2-3.0 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 2.4-3.0 3.0=100 HD3 ARG 140 - HG2 ARG 141 far 0 55 0 - 4.5-10.6 HD2 ARG 144 - HG2 ARG 141 far 0 91 0 - 4.6-12.6 HG3 MET 46 - HG3 ARG 49 far 0 39 0 - 4.7-7.5 HD3 ARG 144 - HG2 ARG 141 far 0 92 0 - 4.9-12.3 HD3 ARG 140 - HG3 ARG 144 far 0 65 0 - 6.0-15.1 HD3 ARG 140 - HG2 ARG 144 far 0 46 0 - 6.2-13.8 HD2 ARG 141 - HG3 ARG 144 far 0 95 0 - 6.6-13.9 HD3 ARG 141 - HG3 ARG 144 far 0 89 0 - 7.2-13.8 HD2 ARG 141 - HG2 ARG 144 far 0 72 0 - 7.3-13.9 HD3 ARG 141 - HG2 ARG 144 far 0 65 0 - 7.5-14.1 HB3 TYR 117 - HG3 ARG 49 far 0 34 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 4918 from cnoeabs.peaks (8.01, 1.62, 27.30 ppm; 5.06 A): 6 out of 11 assignments used, quality = 1.00: * H ARG 145 + HG3 ARG 144 OK 95 100 95 100 2.0-5.5 7888/3.0=98, 7887/3.9=88...(8) H ARG 145 + HG2 ARG 144 OK 81 81 100 100 2.2-5.0 7888/3.0=98, 7887/3.9=88...(8) H ARG 144 + HG3 ARG 144 OK 76 76 100 100 2.0-4.6 4.9=100 H THR 51 + HG3 ARG 49 OK 66 66 100 100 3.3-4.7 8221=98, 8222/1.8=97...(12) H ARG 144 + HG2 ARG 144 OK 54 54 100 100 2.0-4.8 4.9=100 H GLN 47 + HG3 ARG 49 OK 34 54 70 90 4.3-6.8 3.6/11505=70, 8183=34...(5) H ARG 144 - HG2 ARG 141 far 6 64 10 - 4.6-9.5 H ARG 145 - HG2 ARG 141 far 0 92 0 - 5.8-13.2 H ARG 140 - HG2 ARG 141 far 0 82 0 - 6.4-7.3 H ARG 140 - HG3 ARG 144 far 0 93 0 - 7.1-12.4 H ARG 140 - HG2 ARG 144 far 0 70 0 - 7.2-12.4 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 6 assignments used, quality = 1.00: * HA ARG 144 + HD2 ARG 144 OK 95 100 95 100 2.3-5.2 4880/1.8=97, 5.2=87...(27) HA ARG 144 + HD3 ARG 144 OK 94 99 95 100 2.3-5.5 4880=100, 4876/4.0=86...(27) HB THR 18 - HD3 ARG 55 far 0 69 0 - 6.2-20.2 HB THR 18 - HD2 ARG 55 far 0 69 0 - 6.3-21.5 HA ARG 144 - HD2 ARG 141 far 0 65 0 - 8.7-13.0 HB THR 51 - HD3 ARG 55 far 0 94 0 - 9.6-15.1 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 11 assignments used, quality = 1.00: * HB2 ARG 144 + HD2 ARG 144 OK 95 100 95 100 2.0-4.2 4.0=75, 1.8/4922=36...(24) HB2 ARG 144 + HD3 ARG 144 OK 94 99 95 100 2.1-4.2 4.0=75, 4876/4880=54...(22) HB3 ARG 141 + HD2 ARG 141 OK 53 53 100 100 2.6-3.7 3.5=100 HB3 ARG 140 - HD2 ARG 144 far 0 83 0 - 4.0-14.1 HB3 ARG 140 - HD3 ARG 144 far 0 80 0 - 4.6-13.9 HB3 ARG 141 - HD2 ARG 144 far 0 90 0 - 5.7-12.8 HB3 ARG 141 - HD3 ARG 144 far 0 87 0 - 6.0-12.7 HB3 ARG 140 - HD2 ARG 141 far 0 47 0 - 6.2-9.2 HB2 ARG 144 - HD2 ARG 141 far 0 65 0 - 7.6-13.7 HB3 GLN 111 - HD3 ARG 55 far 0 59 0 - 7.8-12.4 HB3 GLN 111 - HD2 ARG 55 far 0 59 0 - 8.0-13.4 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 10 assignments used, quality = 1.00: * HB3 ARG 144 + HD2 ARG 144 OK 100 100 100 100 2.4-3.9 4.0=79, 4899/1.8=34...(27) HB3 ARG 144 + HD3 ARG 144 OK 99 99 100 100 2.1-3.9 4.0=79, 3.0/4880=52...(25) HG3 ARG 140 - HD2 ARG 141 far 0 61 0 - 4.3-9.5 HB ILE 58 - HD2 ARG 55 far 0 52 0 - 6.6-11.7 HG3 ARG 140 - HD2 ARG 144 far 0 97 0 - 6.7-15.5 HB3 ARG 144 - HD2 ARG 141 far 0 65 0 - 6.8-12.9 HG3 ARG 140 - HD3 ARG 144 far 0 95 0 - 7.3-15.5 HB ILE 58 - HD3 ARG 55 far 0 52 0 - 7.6-11.9 HG LEU 66 - HD2 ARG 55 far 0 92 0 - 8.8-13.2 HG LEU 66 - HD3 ARG 55 far 0 92 0 - 8.9-13.1 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 11 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 2.2-3.0 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 2.4-3.0 3.0=100 HG2 ARG 141 - HD2 ARG 144 far 0 100 0 - 4.6-12.6 HG2 ARG 141 - HD3 ARG 144 far 0 98 0 - 4.9-12.3 HG3 ARG 144 - HD2 ARG 141 far 0 56 0 - 6.6-13.9 HG2 ARG 144 - HD2 ARG 141 far 0 65 0 - 7.3-13.9 HB3 LEU 64 - HD3 ARG 55 far 0 84 0 - 9.2-13.3 HB3 LEU 64 - HD2 ARG 55 far 0 84 0 - 9.2-14.0 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 2.2-3.0 3.0=100 HG2 ARG 141 + HD2 ARG 141 OK 61 61 100 100 2.4-3.0 3.0=100 HG2 ARG 141 - HD2 ARG 144 far 0 97 0 - 4.6-12.6 HG2 ARG 141 - HD3 ARG 144 far 0 95 0 - 4.9-12.3 HG3 ARG 144 - HD2 ARG 141 far 0 65 0 - 6.6-13.9 HG2 ARG 144 - HD2 ARG 141 far 0 56 0 - 7.3-13.9 HB3 LEU 64 - HD3 ARG 55 far 0 94 0 - 9.2-13.3 HB3 LEU 64 - HD2 ARG 55 far 0 94 0 - 9.2-14.0 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 7 assignments used, quality = 1.00: * HA ARG 144 + HD3 ARG 144 OK 95 100 95 100 2.3-5.5 4881=100, 4876/4.0=86...(27) HA ARG 144 + HD2 ARG 144 OK 94 99 95 100 2.3-5.2 4880/1.8=97, 5.2=87...(27) HB THR 18 - HD3 ARG 55 far 0 69 0 - 6.2-20.2 HB THR 18 - HD2 ARG 55 far 0 62 0 - 6.3-21.5 HA ARG 144 - HD3 ARG 141 far 0 70 0 - 8.6-11.7 HA ARG 144 - HD2 ARG 141 far 0 84 0 - 8.7-13.0 HB THR 51 - HD3 ARG 55 far 0 94 0 - 9.6-15.1 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 14 assignments used, quality = 1.00: * HB2 ARG 144 + HD3 ARG 144 OK 95 100 95 100 2.1-4.2 4.0=82, 4876/4881=57...(22) HB2 ARG 144 + HD2 ARG 144 OK 94 99 95 100 2.0-4.2 4.0=82, 1.8/4922=37...(24) HB3 ARG 141 + HD2 ARG 141 OK 70 70 100 100 2.6-3.7 3.5=100 HB3 ARG 141 + HD3 ARG 141 OK 57 57 100 100 2.2-3.7 3.5=100 HB3 ARG 140 - HD2 ARG 144 far 0 80 0 - 4.0-14.1 HB3 ARG 140 - HD3 ARG 144 far 0 83 0 - 4.6-13.9 HB3 ARG 140 - HD3 ARG 141 far 0 51 0 - 5.4-9.2 HB3 ARG 141 - HD2 ARG 144 far 0 87 0 - 5.7-12.8 HB3 ARG 141 - HD3 ARG 144 far 0 90 0 - 6.0-12.7 HB3 ARG 140 - HD2 ARG 141 far 0 63 0 - 6.2-9.2 HB2 ARG 144 - HD2 ARG 141 far 0 84 0 - 7.6-13.7 HB3 GLN 111 - HD3 ARG 55 far 0 60 0 - 7.8-12.4 HB3 GLN 111 - HD2 ARG 55 far 0 53 0 - 8.0-13.4 HB2 ARG 144 - HD3 ARG 141 far 0 70 0 - 8.5-12.8 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 12 assignments used, quality = 1.00: * HB3 ARG 144 + HD3 ARG 144 OK 100 100 100 100 2.1-3.9 4.0=84, 3.0/4881=54...(25) HB3 ARG 144 + HD2 ARG 144 OK 99 99 100 100 2.4-3.9 4.0=84, 4899/1.8=36...(27) HG3 ARG 140 - HD3 ARG 141 far 0 64 0 - 4.2-9.5 HG3 ARG 140 - HD2 ARG 141 far 0 78 0 - 4.3-9.5 HB ILE 58 - HD2 ARG 55 far 0 47 0 - 6.6-11.7 HG3 ARG 140 - HD2 ARG 144 far 0 95 0 - 6.7-15.5 HB3 ARG 144 - HD2 ARG 141 far 0 84 0 - 6.8-12.9 HG3 ARG 140 - HD3 ARG 144 far 0 97 0 - 7.3-15.5 HB3 ARG 144 - HD3 ARG 141 far 0 70 0 - 7.4-12.5 HB ILE 58 - HD3 ARG 55 far 0 52 0 - 7.6-11.9 HG LEU 66 - HD2 ARG 55 far 0 86 0 - 8.8-13.2 HG LEU 66 - HD3 ARG 55 far 0 93 0 - 8.9-13.1 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 14 assignments used, quality = 1.00: * HG2 ARG 144 + HD3 ARG 144 OK 100 100 100 100 2.2-3.0 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 2.4-3.0 3.0=100 HG2 ARG 141 + HD3 ARG 141 OK 69 69 100 100 2.4-3.0 3.0=100 HG2 ARG 141 - HD2 ARG 144 far 0 98 0 - 4.6-12.6 HG2 ARG 141 - HD3 ARG 144 far 0 100 0 - 4.9-12.3 HG3 ARG 144 - HD2 ARG 141 far 0 73 0 - 6.6-13.9 HG3 ARG 144 - HD3 ARG 141 far 0 60 0 - 7.2-13.8 HG2 ARG 144 - HD2 ARG 141 far 0 84 0 - 7.3-13.9 HG2 ARG 144 - HD3 ARG 141 far 0 70 0 - 7.5-14.1 HB3 LEU 64 - HD3 ARG 55 far 0 84 0 - 9.2-13.3 HB3 LEU 64 - HD2 ARG 55 far 0 77 0 - 9.2-14.0 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 2.2-3.0 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 2.4-3.0 3.0=100 HG2 ARG 141 + HD3 ARG 141 OK 64 64 100 100 2.4-3.0 3.0=100 HG2 ARG 141 - HD2 ARG 144 far 0 95 0 - 4.6-12.6 HG2 ARG 141 - HD3 ARG 144 far 0 97 0 - 4.9-12.3 HG3 ARG 144 - HD2 ARG 141 far 0 84 0 - 6.6-13.9 HG3 ARG 144 - HD3 ARG 141 far 0 70 0 - 7.2-13.8 HG2 ARG 144 - HD2 ARG 141 far 0 73 0 - 7.3-13.9 HG2 ARG 144 - HD3 ARG 141 far 0 60 0 - 7.5-14.1 HB3 LEU 64 - HD3 ARG 55 far 0 94 0 - 9.2-13.3 HB3 LEU 64 - HD2 ARG 55 far 0 88 0 - 9.2-14.0 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 3 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 - 4.8-5.7 H ARG 140 - HA ARG 145 far 0 93 0 - 7.8-15.8 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 - 6.4-15.4 HG2 ARG 140 - HA ARG 145 far 0 93 0 - 6.5-16.9 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 = 0.97: * HB3 ARG 145 + HA ARG 145 OK 97 100 100 97 2.3-2.7 3.0=81, 4953/3.0=32...(14) Violated in 0 structures by 0.00 A. Peak 4941 from cnoeabs.peaks (1.57, 4.13, 57.32 ppm; 3.88 A increased from 3.45 A): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 145 + HA ARG 145 OK 95 100 95 100 2.3-4.2 4.0=94, 2.9/4940=81...(19) HG3 ARG 145 + HA ARG 145 OK 95 100 95 100 2.2-4.2 4.0=94, 2.9/4940=81...(19) Violated in 0 structures by 0.00 A. Peak 4942 from cnoeabs.peaks (1.57, 4.13, 57.32 ppm; 3.88 A increased from 3.45 A): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 145 + HA ARG 145 OK 95 100 95 100 2.2-4.2 4.0=94, 2.9/4940=81...(19) HG2 ARG 145 + HA ARG 145 OK 95 100 95 100 2.3-4.2 4.0=94, 2.9/4940=81...(19) Violated in 0 structures by 0.00 A. Peak 4943 from cnoeabs.peaks (3.12, 4.13, 57.32 ppm; 5.01 A increased from 4.22 A): 2 out of 3 assignments used, quality = 0.99: HD3 ARG 145 + HA ARG 145 OK 95 100 95 100 2.2-5.5 3.4/4940=95, 5.3=83...(17) * HD2 ARG 145 + HA ARG 145 OK 90 100 90 100 3.7-5.5 3.4/4940=95, 5.3=83...(17) HB3 PHE 106 - HA ARG 145 far 0 99 0 - 7.3-21.4 Violated in 0 structures by 0.00 A. Peak 4944 from cnoeabs.peaks (3.12, 4.13, 57.32 ppm; 5.01 A increased from 4.22 A): 2 out of 3 assignments used, quality = 0.99: * HD3 ARG 145 + HA ARG 145 OK 95 100 95 100 2.2-5.5 3.4/4940=95, 5.3=83...(17) HD2 ARG 145 + HA ARG 145 OK 90 100 90 100 3.7-5.5 3.4/4940=95, 5.3=83...(17) HB3 PHE 106 - HA ARG 145 far 0 99 0 - 7.3-21.4 Violated in 0 structures by 0.00 A. Peak 4945 from cnoeabs.peaks (8.01, 1.67, 31.16 ppm; 3.28 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.2-2.9 7895=100, 4953/1.8=60...(21) H ARG 144 - HB2 ARG 145 far 0 76 0 - 4.6-7.0 H VAL 73 - HB VAL 71 far 0 51 0 - 4.9-5.1 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 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 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 5 assignments used, quality = 1.00: * HB3 ARG 145 + HB2 ARG 145 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 72 - HB VAL 71 far 0 45 0 - 4.1-4.2 HG LEU 72 - HB VAL 71 far 0 55 0 - 5.4-5.6 HB3 ARG 35 - HB VAL 71 far 0 35 0 - 8.1-11.4 HG LEU 39 - HB VAL 71 far 0 42 0 - 9.4-10.2 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 2.3-3.0 2.9=99 HB2 LEU 66 - HB VAL 71 far 0 57 0 - 9.1-9.4 HG3 ARG 124 - HB VAL 71 far 0 54 0 - 9.9-11.3 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 2.3-3.0 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 - 9.1-9.4 HG3 ARG 124 - HB VAL 71 far 0 52 0 - 9.9-11.3 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 3 assignments used, quality = 1.00: * HD2 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.1-4.2 3.4=100 HD3 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.2-3.7 3.4=100 HB3 PHE 106 - HB2 ARG 145 far 0 99 0 - 8.3-23.4 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 3 assignments used, quality = 1.00: * HD3 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.2-3.7 3.4=100 HD2 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.1-4.2 3.4=100 HB3 PHE 106 - HB2 ARG 145 far 0 99 0 - 8.3-23.4 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 3 assignments used, quality = 1.00: * H ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.2-3.7 7896=98, 7895/1.8=91...(19) H ARG 144 - HB3 ARG 145 far 0 76 0 - 4.4-7.6 H VAL 73 - HB2 ARG 124 far 0 83 0 - 9.8-10.5 Violated in 2 structures by 0.00 A. Peak 4954 from cnoeabs.peaks (4.13, 1.79, 31.16 ppm; 3.28 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.3-2.7 3.0=100 HA3 GLY 125 - HB2 ARG 124 far 0 48 0 - 5.2-6.4 HA LEU 126 - HB2 ARG 124 far 0 60 0 - 6.2-6.9 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 2.3-2.4 3.0=60, 7553/3.9=13...(14) HG3 ARG 141 - HB3 ARG 145 far 0 93 0 - 8.0-16.2 HG2 ARG 140 - HB3 ARG 145 far 0 93 0 - 8.9-19.0 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 6 assignments used, quality = 1.00: * HG2 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.4-3.0 2.9=100 HG3 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.3-3.0 2.9=100 HG3 ARG 124 + HB2 ARG 124 OK 86 86 100 100 2.4-2.6 3.0=100 HB2 LEU 126 - HB2 ARG 124 far 0 90 0 - 5.5-6.8 HB2 LEU 79 - HB2 ARG 124 far 0 53 0 - 7.9-8.5 HB3 LEU 79 - HB2 ARG 124 far 0 71 0 - 8.2-8.7 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 6 assignments used, quality = 1.00: * HG3 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.4-3.0 2.9=100 HG3 ARG 124 + HB2 ARG 124 OK 84 84 100 100 2.4-2.6 3.0=100 HB2 LEU 126 - HB2 ARG 124 far 0 89 0 - 5.5-6.8 HB2 LEU 79 - HB2 ARG 124 far 0 48 0 - 7.9-8.5 HB3 LEU 79 - HB2 ARG 124 far 0 74 0 - 8.2-8.7 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 4 assignments used, quality = 1.00: * HD2 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.2-4.1 3.4=100 HD3 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.1-4.2 3.4=100 HA LEU 79 - HB2 ARG 124 far 0 86 0 - 9.1-9.7 HB3 PHE 106 - HB3 ARG 145 far 0 99 0 - 9.2-22.8 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 4 assignments used, quality = 1.00: * HD3 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.1-4.2 3.4=100 HD2 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.2-4.1 3.4=100 HA LEU 79 - HB2 ARG 124 far 0 87 0 - 9.1-9.7 HB3 PHE 106 - HB3 ARG 145 far 0 99 0 - 9.2-22.8 Violated in 0 structures by 0.00 A. Peak 4961 from cnoeabs.peaks (8.01, 1.57, 27.07 ppm; 4.63 A increased from 3.90 A): 2 out of 7 assignments used, quality = 1.00: * H ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.1-4.6 7895/2.9=93, 4.9=83...(21) H ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.1-4.7 7895/2.9=93, 4.9=83...(21) H ARG 144 - HG2 ARG 145 far 4 76 5 - 3.6-8.7 H ARG 144 - HG3 ARG 145 far 0 75 0 - 5.2-8.7 H ARG 140 - HG3 ARG 109 far 0 77 0 - 7.2-8.4 H ARG 140 - HG2 ARG 109 far 0 85 0 - 8.9-9.8 H ARG 140 - HG3 ARG 145 far 0 93 0 - 9.6-18.9 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 95 100 95 100 2.3-4.2 4.0=89, 4940/2.9=79...(19) HA ARG 145 + HG3 ARG 145 OK 95 100 95 100 2.2-4.2 4.0=89, 4940/2.9=79...(19) HB THR 110 - HG2 ARG 109 far 0 76 0 - 5.3-7.4 HB THR 110 - HG3 ARG 109 far 0 68 0 - 5.6-7.7 Violated in 0 structures by 0.00 A. Peak 4963 from cnoeabs.peaks (1.67, 1.57, 27.07 ppm; 2.65 A): 2 out of 12 assignments used, quality = 0.85: * HB2 ARG 145 + HG2 ARG 145 OK 77 100 80 96 2.3-3.0 2.9=78, 4950/1.8=29...(22) HB2 ARG 145 + HG3 ARG 145 OK 34 100 35 96 2.3-3.0 2.9=78, 4949/1.8=29...(22) HG13 ILE 136 - HG3 ARG 109 far 8 75 10 - 2.6-4.4 HG13 ILE 136 - HG2 ARG 109 far 0 83 0 - 3.6-4.7 HG2 ARG 140 - HG3 ARG 109 far 0 77 0 - 6.5-8.9 HB2 LYS 114 - HG2 ARG 109 far 0 78 0 - 7.4-10.1 HG3 ARG 141 - HG3 ARG 145 far 0 93 0 - 7.5-18.1 HG2 ARG 140 - HG3 ARG 145 far 0 93 0 - 7.9-18.8 HG2 ARG 140 - HG2 ARG 109 far 0 85 0 - 8.2-10.4 HG3 ARG 141 - HG2 ARG 145 far 0 93 0 - 8.6-18.6 HB2 LYS 114 - HG3 ARG 109 far 0 70 0 - 8.6-11.2 HG2 ARG 140 - HG2 ARG 145 far 0 93 0 - 9.1-19.3 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 6 assignments used, quality = 1.00: * HB3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.3-3.0 2.9=100 HD3 LYS 86 - HG3 ARG 109 far 0 83 0 - 7.5-11.6 HB VAL 80 - HG2 ARG 109 far 0 60 0 - 8.3-10.7 HD3 LYS 86 - HG2 ARG 109 far 0 91 0 - 8.5-12.5 HB VAL 80 - HG3 ARG 109 far 0 53 0 - 8.8-11.3 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 2.4-3.0 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 2.2-3.0 3.0=100 HD3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 94 94 100 100 2.3-2.6 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 87 87 100 100 2.3-3.0 3.0=100 HA VAL 80 - HG2 ARG 109 far 0 76 0 - 5.4-7.9 HA LEU 79 - HG2 ARG 109 far 0 91 0 - 5.5-7.4 HA VAL 80 - HG3 ARG 109 far 0 68 0 - 5.8-8.4 HA LEU 79 - HG3 ARG 109 far 0 84 0 - 6.6-8.4 HB3 PHE 106 - HG3 ARG 109 far 0 85 0 - 6.6-7.9 HA ALA 105 - HG3 ARG 109 far 0 85 0 - 6.9-7.6 HA ALA 105 - HG2 ARG 109 far 0 92 0 - 7.2-8.1 HB3 PHE 106 - HG2 ARG 109 far 0 92 0 - 7.9-8.8 HB3 PHE 106 - HG2 ARG 145 far 0 99 0 - 8.0-24.6 HB3 PHE 106 - HG3 ARG 145 far 0 99 0 - 9.2-23.6 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 2.4-3.0 3.0=100 HD3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 94 94 100 100 2.3-2.6 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 87 87 100 100 2.3-3.0 3.0=100 HA VAL 80 - HG2 ARG 109 far 0 78 0 - 5.4-7.9 HA LEU 79 - HG2 ARG 109 far 0 92 0 - 5.5-7.4 HA VAL 80 - HG3 ARG 109 far 0 70 0 - 5.8-8.4 HA LEU 79 - HG3 ARG 109 far 0 85 0 - 6.6-8.4 HB3 PHE 106 - HG3 ARG 109 far 0 86 0 - 6.6-7.9 HA ALA 105 - HG3 ARG 109 far 0 84 0 - 6.9-7.6 HA ALA 105 - HG2 ARG 109 far 0 91 0 - 7.2-8.1 HB3 PHE 106 - HG2 ARG 109 far 0 93 0 - 7.9-8.8 HB3 PHE 106 - HG2 ARG 145 far 0 99 0 - 8.0-24.6 HB3 PHE 106 - HG3 ARG 145 far 0 99 0 - 9.2-23.6 Violated in 0 structures by 0.00 A. Peak 4969 from cnoeabs.peaks (8.01, 1.57, 27.07 ppm; 4.61 A increased from 3.88 A): 2 out of 7 assignments used, quality = 1.00: * H ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.1-4.7 7895/2.9=93, 4.9=82...(21) H ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.1-4.6 7895/2.9=93, 4.9=82...(21) H ARG 144 - HG2 ARG 145 far 4 75 5 - 3.6-8.7 H ARG 144 - HG3 ARG 145 far 0 76 0 - 5.2-8.7 H ARG 140 - HG3 ARG 109 far 0 72 0 - 7.2-8.4 H ARG 140 - HG2 ARG 109 far 0 87 0 - 8.9-9.8 H ARG 140 - HG3 ARG 145 far 0 93 0 - 9.6-18.9 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 95 100 95 100 2.2-4.2 4.0=89, 4940/2.9=79...(19) HA ARG 145 + HG2 ARG 145 OK 95 100 95 100 2.3-4.2 4.0=89, 4940/2.9=79...(19) HB THR 110 - HG2 ARG 109 far 0 78 0 - 5.3-7.4 HB THR 110 - HG3 ARG 109 far 0 63 0 - 5.6-7.7 Violated in 0 structures by 0.00 A. Peak 4971 from cnoeabs.peaks (1.67, 1.57, 27.07 ppm; 2.62 A): 2 out of 12 assignments used, quality = 0.84: HB2 ARG 145 + HG2 ARG 145 OK 77 100 80 96 2.3-3.0 2.9=75, 4950/1.8=28...(22) * HB2 ARG 145 + HG3 ARG 145 OK 33 100 35 96 2.3-3.0 2.9=75, 4949/1.8=28...(22) HG13 ILE 136 - HG3 ARG 109 far 7 70 10 - 2.6-4.4 HG13 ILE 136 - HG2 ARG 109 far 0 86 0 - 3.6-4.7 HG2 ARG 140 - HG3 ARG 109 far 0 72 0 - 6.5-8.9 HB2 LYS 114 - HG2 ARG 109 far 0 80 0 - 7.4-10.1 HG3 ARG 141 - HG3 ARG 145 far 0 93 0 - 7.5-18.1 HG2 ARG 140 - HG3 ARG 145 far 0 93 0 - 7.9-18.8 HG2 ARG 140 - HG2 ARG 109 far 0 87 0 - 8.2-10.4 HG3 ARG 141 - HG2 ARG 145 far 0 93 0 - 8.6-18.6 HB2 LYS 114 - HG3 ARG 109 far 0 65 0 - 8.6-11.2 HG2 ARG 140 - HG2 ARG 145 far 0 93 0 - 9.1-19.3 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 6 assignments used, quality = 1.00: * HB3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.4-3.0 2.9=100 HD3 LYS 86 - HG3 ARG 109 far 0 78 0 - 7.5-11.6 HB VAL 80 - HG2 ARG 109 far 0 62 0 - 8.3-10.7 HD3 LYS 86 - HG2 ARG 109 far 0 93 0 - 8.5-12.5 HB VAL 80 - HG3 ARG 109 far 0 49 0 - 8.8-11.3 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 2.2-3.0 3.0=100 HD3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.4-3.0 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 2.3-2.6 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 82 82 100 100 2.3-3.0 3.0=100 HA VAL 80 - HG2 ARG 109 far 0 78 0 - 5.4-7.9 HA LEU 79 - HG2 ARG 109 far 0 94 0 - 5.5-7.4 HA VAL 80 - HG3 ARG 109 far 0 63 0 - 5.8-8.4 HA LEU 79 - HG3 ARG 109 far 0 79 0 - 6.6-8.4 HB3 PHE 106 - HG3 ARG 109 far 0 80 0 - 6.6-7.9 HA ALA 105 - HG3 ARG 109 far 0 80 0 - 6.9-7.6 HA ALA 105 - HG2 ARG 109 far 0 94 0 - 7.2-8.1 HB3 PHE 106 - HG2 ARG 109 far 0 94 0 - 7.9-8.8 HB3 PHE 106 - HG2 ARG 145 far 0 99 0 - 8.0-24.6 HB3 PHE 106 - HG3 ARG 145 far 0 99 0 - 9.2-23.6 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 2.4-3.0 3.0=100 HD2 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.2-3.0 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 2.4-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 96 96 100 100 2.3-2.6 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 81 81 100 100 2.3-3.0 3.0=100 HA VAL 80 - HG2 ARG 109 far 0 80 0 - 5.4-7.9 HA LEU 79 - HG2 ARG 109 far 0 94 0 - 5.5-7.4 HA VAL 80 - HG3 ARG 109 far 0 65 0 - 5.8-8.4 HA LEU 79 - HG3 ARG 109 far 0 80 0 - 6.6-8.4 HB3 PHE 106 - HG3 ARG 109 far 0 80 0 - 6.6-7.9 HA ALA 105 - HG3 ARG 109 far 0 79 0 - 6.9-7.6 HA ALA 105 - HG2 ARG 109 far 0 94 0 - 7.2-8.1 HB3 PHE 106 - HG2 ARG 109 far 0 95 0 - 7.9-8.8 HB3 PHE 106 - HG2 ARG 145 far 0 99 0 - 8.0-24.6 HB3 PHE 106 - HG3 ARG 145 far 0 99 0 - 9.2-23.6 Violated in 0 structures by 0.00 A. Peak 4977 from cnoeabs.peaks (8.01, 3.12, 43.40 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * H ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.4-6.0 6.0=100 H ARG 145 + HD3 ARG 145 OK 100 100 100 100 3.8-6.1 6.0=100 H ARG 144 - HD2 ARG 145 far 11 76 15 - 5.4-10.0 H ARG 144 - HD3 ARG 145 far 4 76 5 - 6.3-9.8 H ARG 140 - HD2 ARG 109 far 0 84 0 - 8.1-9.7 Violated in 0 structures by 0.00 A. Peak 4978 from cnoeabs.peaks (4.13, 3.12, 43.40 ppm; 5.06 A increased from 4.50 A): 2 out of 3 assignments used, quality = 0.99: HA ARG 145 + HD3 ARG 145 OK 95 100 95 100 2.2-5.5 4940/3.4=95, 5.3=86...(17) * HA ARG 145 + HD2 ARG 145 OK 90 100 90 100 3.7-5.5 4940/3.4=95, 5.3=86...(17) HB THR 110 - HD2 ARG 109 far 0 75 0 - 5.8-7.4 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 8 assignments used, quality = 1.00: * HB2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.1-4.2 3.4=100 HB2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.2-3.7 3.4=100 HG13 ILE 136 + HD2 ARG 109 OK 83 83 100 100 2.0-3.5 2.3/10335=53, ~9668=44...(19) HG2 ARG 140 - HD2 ARG 109 far 0 84 0 - 6.9-10.6 HG3 ARG 141 - HD2 ARG 145 far 0 93 0 - 8.1-19.0 HB2 LYS 114 - HD2 ARG 109 far 0 77 0 - 8.4-9.5 HG2 ARG 140 - HD2 ARG 145 far 0 93 0 - 9.8-20.6 HG3 ARG 141 - HD3 ARG 145 far 0 93 0 - 9.8-17.3 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 4 assignments used, quality = 1.00: * HB3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.2-4.1 3.4=100 HB3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.1-4.2 3.4=100 HB VAL 80 - HD2 ARG 109 far 0 59 0 - 9.0-9.5 HD3 LYS 86 - HD2 ARG 109 far 0 90 0 - 9.9-12.2 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 2.4-3.0 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 2.2-3.0 3.0=100 HG3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 92 92 100 100 2.3-2.6 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 89 89 100 100 2.3-3.0 3.0=100 HB2 LEU 79 - HD2 ARG 109 far 0 57 0 - 6.5-7.5 HB3 LEU 79 - HD2 ARG 109 far 0 75 0 - 6.6-7.2 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 2.2-3.0 3.0=100 HG3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.4-3.0 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 2.3-2.6 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 87 87 100 100 2.3-3.0 3.0=100 HB2 LEU 79 - HD2 ARG 109 far 0 52 0 - 6.5-7.5 HB3 LEU 79 - HD2 ARG 109 far 0 79 0 - 6.6-7.2 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): 2 out of 5 assignments used, quality = 1.00: H ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.4-6.0 6.0=100 * H ARG 145 + HD3 ARG 145 OK 100 100 100 100 3.8-6.1 6.0=100 H ARG 144 - HD2 ARG 145 far 11 76 15 - 5.4-10.0 H ARG 144 - HD3 ARG 145 far 4 76 5 - 6.3-9.8 H ARG 140 - HD2 ARG 109 far 0 83 0 - 8.1-9.7 Violated in 0 structures by 0.00 A. Peak 4986 from cnoeabs.peaks (4.13, 3.12, 43.40 ppm; 5.06 A increased from 4.50 A): 2 out of 3 assignments used, quality = 0.99: * HA ARG 145 + HD3 ARG 145 OK 95 100 95 100 2.2-5.5 4940/3.4=95, 5.3=86...(17) HA ARG 145 + HD2 ARG 145 OK 90 100 90 100 3.7-5.5 4940/3.4=95, 5.3=86...(17) HB THR 110 - HD2 ARG 109 far 0 75 0 - 5.8-7.4 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 8 assignments used, quality = 1.00: * HB2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.2-3.7 3.4=100 HB2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.1-4.2 3.4=100 HG13 ILE 136 + HD2 ARG 109 OK 82 82 100 100 2.0-3.5 2.3/10335=52, ~9668=44...(19) HG2 ARG 140 - HD2 ARG 109 far 0 83 0 - 6.9-10.6 HG3 ARG 141 - HD2 ARG 145 far 0 93 0 - 8.1-19.0 HB2 LYS 114 - HD2 ARG 109 far 0 77 0 - 8.4-9.5 HG2 ARG 140 - HD2 ARG 145 far 0 93 0 - 9.8-20.6 HG3 ARG 141 - HD3 ARG 145 far 0 93 0 - 9.8-17.3 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 4 assignments used, quality = 1.00: * HB3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.1-4.2 3.4=100 HB3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.2-4.1 3.4=100 HB VAL 80 - HD2 ARG 109 far 0 59 0 - 9.0-9.5 HD3 LYS 86 - HD2 ARG 109 far 0 89 0 - 9.9-12.2 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 2.4-3.0 3.0=100 HG3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 92 92 100 100 2.3-2.6 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 89 89 100 100 2.3-3.0 3.0=100 HB2 LEU 79 - HD2 ARG 109 far 0 56 0 - 6.5-7.5 HB3 LEU 79 - HD2 ARG 109 far 0 75 0 - 6.6-7.2 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 2.4-3.0 3.0=100 HG3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.2-3.0 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 2.4-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 93 93 100 100 2.3-2.6 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 86 86 100 100 2.3-3.0 3.0=100 HB2 LEU 79 - HD2 ARG 109 far 0 51 0 - 6.5-7.5 HB3 LEU 79 - HD2 ARG 109 far 0 78 0 - 6.6-7.2 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 3.0-3.6 127=100, 130/133=78 HA ASP 13 - HD2 HIS 14 far 0 69 0 - 6.3-7.9 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 3 assignments used, quality = 0.99: * HB2 HIS 14 + HD2 HIS 14 OK 99 99 100 100 2.7-2.9 133=100, 130/127=57 HE2 LYS 61 - HD2 HIS 14 far 0 97 0 - 5.9-13.1 HE3 LYS 61 - HD2 HIS 14 far 0 97 0 - 6.2-13.0 Violated in 0 structures by 0.00 A. Peak 5503 from cnoeabs.peaks (2.99, 6.90, 119.60 ppm; 4.06 A increased from 3.61 A): 1 out of 1 assignment used, quality = 0.99: * HB3 HIS 14 + HD2 HIS 14 OK 99 99 100 100 3.8-3.9 4.0=100 Violated in 0 structures by 0.00 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 2.2-4.7 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 0 65 0 - 8.5-17.9 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 4 87 5 - 3.8-15.9 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 4 87 5 - 3.0-12.1 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 5 assignments used, quality = 0.99: * HZ PHE 23 + QD PHE 23 OK 99 99 100 100 3.8-3.8 3.8=100 HD2 HIS 14 - QD PHE 23 far 8 80 10 - 5.4-15.3 HE21 GLN 22 - QD PHE 23 lone 0 74 40 1 5.1-8.3 HE21 GLN 25 - QD PHE 23 far 0 88 0 - 6.5-8.5 HE21 GLN 62 - QD PHE 23 far 0 80 0 - 8.7-10.5 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 2 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 - 9.1-10.5 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 6 assignments used, quality = 0.98: * HZ PHE 23 + QE PHE 23 OK 98 98 100 100 2.2-2.2 2.2=100 HD2 HIS 14 - QE PHE 23 far 12 79 15 - 4.5-13.2 HE21 GLN 22 - QE PHE 23 far 4 72 5 - 6.0-10.4 HE21 GLN 25 - QE PHE 23 far 0 86 0 - 6.8-9.6 HE21 GLN 62 - QE PHE 23 far 0 79 0 - 8.1-11.0 HE21 GLN 111 - QE PHE 23 far 0 96 0 - 10.0-13.5 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 1 assignment used, quality = 0.99: * QD PHE 23 + HZ PHE 23 OK 99 99 100 100 3.8-3.8 3.8=100 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 4 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 8 85 25 36 6.7-8.0 8115/8127=19, 291/3.7=13 HB3 ASP 65 - QD TYR 27 far 0 85 0 - 8.6-11.4 HB3 ASP 30 - QD TYR 27 far 0 98 0 - 9.1-10.4 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 3 assignments used, quality = 1.00: * HB3 TYR 27 + QD TYR 27 OK 100 100 100 100 2.3-2.7 2.6=100 HB3 PHE 67 - QD TYR 27 far 0 87 0 - 7.4-8.8 HB2 ASP 30 - QD TYR 27 far 0 97 0 - 9.1-10.3 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): 1 out of 3 assignments used, quality = 0.95: * QD TYR 27 + QE TYR 27 OK 95 95 100 100 2.2-2.2 2.2=100 H LYS 36 - QE TYR 27 far 4 84 5 - 4.7-5.7 H GLU 37 - QE TYR 27 far 0 89 0 - 5.3-6.3 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 3.0-3.2 3.1=100 HA PHE 67 + QD PHE 38 OK 68 68 100 100 3.0-3.7 2.8/9867=83, ~8397=60...(10) HA GLU 120 - QD PHE 38 far 0 98 0 - 6.8-8.1 HA PHE 43 - QD PHE 38 far 0 57 0 - 8.0-8.3 HG1 THR 74 - QD PHE 38 far 0 99 0 - 8.4-9.1 HB2 SER 44 - QD PHE 38 far 0 96 0 - 9.0-9.6 HB3 SER 44 - QD PHE 38 far 0 96 0 - 9.5-11.1 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 2.3-2.4 2.6=100 HB3 TYR 70 + QD PHE 38 OK 93 99 100 95 5.1-6.1 1932/9911=47...(11) HB3 ASP 40 - QD PHE 38 far 0 68 0 - 6.6-7.1 HB3 GLU 120 - QD PHE 38 far 0 98 0 - 7.8-10.0 HB3 PHE 43 - QD PHE 38 far 0 85 0 - 8.7-9.1 HB3 MET 46 - QD PHE 38 far 0 96 0 - 9.7-11.1 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 2.3-2.4 2.6=100 HD2 ARG 124 - QD PHE 38 far 0 75 0 - 9.8-11.0 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 53 85 100 62 2.5-3.9 5564/2.2=31, ~4676=24...(5) Violated in 0 structures by 0.00 A. Peak 5562 from cnoeabs.peaks (6.97, 6.28, 131.30 ppm; 5.09 A): 2 out of 3 assignments used, quality = 0.98: * QD PHE 38 + QE PHE 38 OK 97 97 100 100 2.2-2.2 2.2=100 QE PHE 43 + QE PHE 38 OK 42 56 100 76 4.5-5.4 8131/8129=31...(8) QD PHE 23 - QE PHE 38 far 0 56 0 - 9.8-11.1 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 63 84 100 75 3.2-4.6 5561/2.2=28...(9) 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 44 59 100 75 5.7-6.8 5562/2.2=38...(5) 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 2 assignments used, quality = 1.00: * HB2 PHE 43 + QD PHE 43 OK 100 100 100 100 2.3-2.5 2.7=100 HB3 TYR 115 + QD PHE 43 OK 92 100 100 92 4.0-7.0 9364/10631=65...(5) 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 2.7-2.8 2.7=100 HB3 ASP 40 + QD PHE 43 OK 95 99 100 96 5.6-6.3 ~875=68, ~875=55...(7) HB3 MET 46 + QD PHE 43 OK 71 71 100 100 5.4-6.4 ~971=81, ~9187=56...(16) HB2 ASP 41 - QD PHE 43 far 0 68 0 - 7.1-7.9 HB2 ASN 54 - QD PHE 43 far 0 100 0 - 7.6-9.7 HB2 PHE 38 - QD PHE 43 far 0 89 0 - 8.1-9.1 HB3 TYR 70 - QD PHE 43 far 0 89 0 - 8.6-10.0 HE2 LYS 114 - QD PHE 43 far 0 94 0 - 9.9-11.3 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 - 9.4-10.6 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 - 6.4-7.0 QD PHE 43 - HZ PHE 45 far 0 52 0 - 9.4-10.6 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 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 13 84 75 20 2.5-5.3 8125/4755=8, ~11176=5...(4) QE TYR 70 - HZ PHE 67 far 10 98 10 - 4.0-7.7 QE TYR 70 - HZ PHE 45 far 0 50 0 - 7.9-11.9 QE TYR 70 - QE PHE 43 far 0 98 0 - 8.6-10.9 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 2.8-3.1 3.1=100 HA PHE 43 + QD PHE 45 OK 74 75 100 99 4.8-5.5 4.9/10746=56...(9) 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 2.3-2.4 2.4=100 HD3 PRO 52 - QD PHE 45 far 0 71 0 - 8.5-9.4 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 2.4-2.5 2.4=100 HA LEU 42 + QD PHE 45 OK 86 86 100 100 2.9-3.9 918/2.4=90, 3.9/8161=88...(10) HB2 TYR 117 - QD PHE 45 far 0 90 0 - 7.4-7.9 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 - 7.9-8.7 QE TYR 115 - QD PHE 45 far 0 53 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 5586 from cnoeabs.peaks (7.23, 7.13, 130.92 ppm; 3.23 A): 1 out of 3 assignments used, quality = 0.93: * QD PHE 45 + QE PHE 45 OK 93 93 100 100 2.2-2.2 2.2=100 HZ PHE 106 - QD PHE 106 far 0 68 0 - 3.8-3.8 HE3 TRP 88 - QD PHE 106 far 0 40 0 - 9.3-9.8 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 - 8.3-9.5 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 - 7.0-7.7 QD TYR 27 - HZ PHE 67 far 0 30 0 - 9.9-11.0 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 - 6.4-7.8 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 2.6-3.2 3.7=100 HA PHE 38 + QD PHE 67 OK 71 71 100 100 4.8-5.3 2.9/8107=95, 3.0/8108=69...(7) HG1 THR 74 - QD PHE 67 far 0 73 0 - 8.0-8.7 HA LEU 64 - QD PHE 67 far 0 76 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 5594 from cnoeabs.peaks (2.95, 6.82, 131.00 ppm; 5.63 A): 2 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 49 83 60 99 5.5-6.5 3.2/8524=93, ~8523=35...(8) HB2 ASP 30 - QD PHE 67 poor 19 68 90 31 3.7-6.2 8422/8414=14...(3) HB3 TYR 27 - QD PHE 67 far 0 89 0 - 8.2-9.5 HB2 TYR 115 - QD PHE 67 far 0 100 0 - 9.7-10.4 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 2.8-3.2 6668=89, 6667/2.6=58...(12) QD TYR 70 - QD PHE 67 far 7 73 10 - 3.8-5.5 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 - 6.7-7.6 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 - 8.3-9.3 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 far 15 100 15 - 6.7-7.6 HD22 ASN 54 - QE PHE 43 far 0 85 0 - 9.8-12.4 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 QD TYR 70 - HZ PHE 67 far 4 73 5 - 5.9-6.8 H MET 68 - HZ PHE 67 far 0 94 0 - 6.8-7.3 QD TYR 70 - QE PHE 43 far 0 72 0 - 7.8-9.5 H MET 68 - QE PHE 43 far 0 93 0 - 8.2-8.8 QE PHE 67 - QE PHE 43 far 0 100 0 - 8.3-9.3 QD TYR 70 - HZ PHE 45 far 0 35 0 - 8.7-10.9 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 2 assignments used, quality = 1.00: * HA TYR 70 + QD TYR 70 OK 100 100 100 100 2.7-3.5 3.1=100 HA ASP 65 - QD TYR 70 far 0 60 0 - 8.0-10.1 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 2.3-2.5 2.6=100 HA LEU 39 - QD TYR 70 far 0 99 0 - 6.3-8.3 HA LEU 79 - QD TYR 70 far 0 73 0 - 6.8-8.6 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 6 assignments used, quality = 1.00: * HB3 TYR 70 + QD TYR 70 OK 100 100 100 100 2.3-2.5 2.6=100 HB2 PHE 38 + QD TYR 70 OK 76 100 95 80 5.1-7.2 ~5557=32, 1.8/8109=29...(7) HB3 GLU 120 + QD TYR 70 OK 74 100 100 74 2.1-6.9 2055/3.1=22, ~8486=21...(11) HB3 CYS 121 - QD TYR 70 far 0 85 0 - 8.0-11.2 HG3 MET 113 - QD TYR 70 far 0 83 0 - 9.4-12.0 HB3 MET 46 - QD TYR 70 far 0 99 0 - 9.5-12.2 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 - 8.5-10.7 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 - 2.9-6.7 H MET 68 - QE TYR 70 far 0 97 0 - 5.4-9.0 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 3.5-3.7 3.9=100 HD3 ARG 109 - HD1 TRP 88 far 0 100 0 - 6.0-8.4 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 2.5-2.6 3.9=100 HE2 LYS 86 - HD1 TRP 88 far 0 100 0 - 6.4-7.6 HE3 LYS 86 - HD1 TRP 88 far 0 100 0 - 7.1-7.6 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 2 assignments used, quality = 1.00: * HZ3 TRP 88 + HE3 TRP 88 OK 100 100 100 100 2.5-2.5 2.5=100 HE22 GLN 22 - HE3 TRP 17 far 0 23 0 - 9.6-20.5 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 6 assignments used, quality = 1.00: * HA PHE 106 + QD PHE 106 OK 99 99 100 100 2.2-3.1 3.7=100 HB3 SER 103 + QD PHE 106 OK 94 99 95 100 3.3-5.5 10145/2.5=88...(16) HA3 GLY 143 - QD PHE 106 poor 19 94 20 - 4.6-11.8 HA2 GLY 143 - QD PHE 106 far 0 64 0 - 6.0-10.8 HA LYS 86 - QD PHE 106 far 0 61 0 - 7.8-8.8 HA LYS 48 - QE PHE 45 far 0 40 0 - 8.0-8.8 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 2.3-2.7 2.5=100 HE2 LYS 48 - QE PHE 45 far 4 42 10 - 5.4-8.2 HE3 LYS 48 - QE PHE 45 far 2 41 5 - 5.3-8.5 HB2 TYR 115 - QE PHE 45 far 0 42 0 - 7.2-8.8 Violated in 0 structures by 0.00 A. Peak 5641 from cnoeabs.peaks (3.12, 7.14, 131.28 ppm; 5.03 A): 1 out of 7 assignments used, quality = 0.99: * HB3 PHE 106 + QD PHE 106 OK 99 99 100 100 2.3-2.6 2.5=100 HA ALA 105 - QD PHE 106 far 0 92 0 - 6.4-6.6 HD2 ARG 109 - QD PHE 106 far 0 96 0 - 6.4-7.4 HD2 ARG 145 - QD PHE 106 far 0 98 0 - 8.6-20.4 HD3 ARG 145 - QD PHE 106 far 0 98 0 - 8.7-20.7 HB2 TYR 70 - QE PHE 45 far 0 24 0 - 9.0-10.8 HA LEU 39 - QE PHE 45 far 0 30 0 - 9.1-10.0 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 - 7.8-9.1 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 1 assignment used, quality = 0.99: * QD 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 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 1 assignment used, quality = 0.93: * QD PHE 106 + HZ PHE 106 OK 93 93 100 100 3.8-3.8 3.8=100 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 1 assignment used, quality = 1.00: * HA TYR 112 + QD TYR 112 OK 100 100 100 100 2.8-3.1 3.7=100 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 2.3-2.4 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 2.4-2.5 2.7=100 HA THR 74 - QD TYR 112 far 0 98 0 - 7.6-8.0 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 2 assignments used, quality = 0.90: * HA TYR 115 + QD TYR 115 OK 90 90 100 100 3.1-3.3 3.7=100 HA SER 44 - QD TYR 115 far 0 68 0 - 9.2-10.4 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 2 assignments used, quality = 1.00: * HB2 TYR 115 + QD TYR 115 OK 100 100 100 100 2.3-2.7 2.5=100 HB3 PHE 67 - QD TYR 115 far 0 100 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 5660 from cnoeabs.peaks (2.69, 7.31, 132.50 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HB3 TYR 115 + QD TYR 115 OK 100 100 100 100 2.3-2.7 2.5=100 HB3 MET 46 + QD TYR 115 OK 57 57 100 100 5.3-7.1 4.2/8170=97, 3.0/4725=81...(8) HB2 PHE 43 - QD TYR 115 far 15 100 15 - 7.0-8.2 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 - 7.3-7.7 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 2 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 - 8.8-9.9 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 2.0-2.6 3.7=100 HA LEU 116 + QD TYR 117 OK 75 77 100 97 5.9-6.2 3.6/7459=74, 3909/2.7=33...(8) HA SER 127 - QD TYR 117 far 0 55 0 - 8.9-9.5 HA THR 51 - QD TYR 117 far 0 63 0 - 9.0-10.3 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 1 assignment used, quality = 0.97: * HB2 TYR 117 + QD TYR 117 OK 97 97 100 100 2.3-2.5 2.7=100 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 2 assignments used, quality = 0.97: * HB3 TYR 117 + QD TYR 117 OK 97 97 100 100 2.6-2.7 2.7=100 HG3 MET 46 - QD TYR 117 far 0 97 0 - 8.4-10.0 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 2 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 - 7.5-8.4 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 64 84 80 94 3.9-5.1 9400/11087=61...(9) QE PHE 38 + QD TYR 119 OK 53 65 100 82 2.6-3.8 4767/10735=22...(12) 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 1 assignment used, quality = 0.85: HG2 MET 11 + HD2 PRO 12 OK 85 85 100 100 1.9-3.4 11051/2.3=93, 3.9/48=90...(19) 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 4.4-5.2 6011/6003=94...(4) Violated in 2 structures by 0.01 A. Peak 8005 from cnoeabs.peaks (1.96, 4.49, 53.68 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: HB2 LYS 61 + HA ASP 13 OK 100 100 100 100 2.1-3.7 8005=90, 1.8/8006=61...(13) HB3 MET 11 - HA ASP 13 far 0 100 0 - 5.4-7.2 Violated in 0 structures by 0.00 A. Peak 8006 from cnoeabs.peaks (2.09, 4.49, 53.68 ppm; 4.33 A increased from 4.07 A): 1 out of 2 assignments used, quality = 0.90: HB3 LYS 61 + HA ASP 13 OK 90 90 100 100 2.0-4.1 1.8/8005=90, 9855=68...(13) HB3 GLN 62 - HA ASP 13 far 0 81 0 - 6.7-8.9 Violated in 0 structures by 0.00 A. Peak 8007 from cnoeabs.peaks (1.96, 2.52, 40.83 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: HB2 LYS 61 + HB2 ASP 13 OK 100 100 100 100 3.2-4.8 8005/3.0=81, ~8006=51...(14) HB3 MET 11 - HB2 ASP 13 far 0 100 0 - 5.1-8.1 Violated in 1 structures by 0.00 A. Peak 8008 from cnoeabs.peaks (1.61, 2.52, 40.83 ppm; 4.52 A): 2 out of 2 assignments used, quality = 0.54: HD3 LYS 61 + HB2 ASP 13 OK 35 92 40 94 2.1-7.2 3.6/8007=53, 9857/3.0=23...(13) HD2 LYS 61 + HB2 ASP 13 OK 30 92 35 94 3.3-6.7 3.6/8007=53, 9857/3.0=24...(13) Violated in 8 structures by 0.22 A. Peak 8009 from cnoeabs.peaks (3.65, 1.81, 32.13 ppm; 4.86 A increased from 4.32 A): 1 out of 1 assignment used, quality = 0.99: HD3 PRO 12 + HB2 MET 11 OK 99 99 100 100 3.2-4.8 4.8=100 Violated in 0 structures by 0.00 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 1.8-3.9 48/3.0=84, 4.8=80...(19) Violated in 0 structures by 0.00 A. Peak 8011 from cnoeabs.peaks (3.64, 1.96, 32.13 ppm; 5.17 A increased from 4.35 A): 1 out of 4 assignments used, quality = 0.99: HD3 PRO 12 + HB3 MET 11 OK 99 99 100 100 4.4-5.0 4.8=100 HA LYS 61 - HB3 MET 11 far 0 81 0 - 7.6-11.0 HA THR 92 - HB3 PRO 98 far 0 78 0 - 9.2-9.7 HA LYS 61 - HB3 PRO 98 far 0 64 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 8012 from cnoeabs.peaks (3.59, 1.96, 32.13 ppm; 4.35 A increased from 4.09 A): 1 out of 4 assignments used, quality = 0.92: HD2 PRO 12 + HB3 MET 11 OK 92 92 100 100 3.4-4.2 4.8=76, 8010/1.8=75...(19) HA LYS 61 - HB3 MET 11 far 0 68 0 - 7.6-11.0 HA2 GLY 31 - HB2 LYS 34 far 0 86 0 - 9.2-10.0 HA LYS 61 - HB3 PRO 98 far 0 53 0 - 9.6-11.2 Violated in 0 structures by 0.00 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 1.9-3.4 2.3/11051=73, 8016/35=71...(19) HA LYS 61 - HG2 MET 11 far 0 63 0 - 6.5-11.0 HA2 GLY 31 - HG2 MET 68 far 0 87 0 - 8.9-9.9 HA2 GLY 31 - HB3 PRO 33 far 0 85 0 - 9.0-9.5 Violated in 0 structures by 0.00 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 3.6-4.4 8014/1.8=89, 48/16=89...(19) 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 1.9-3.5 1.8/8017=80, 3.8/42=55...(17) HA LYS 61 - QE MET 11 far 7 73 10 - 3.4-6.8 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 3.4-4.5 1.8/8016=92, 51/42=84...(18) HA LYS 61 - QE MET 11 poor 12 60 20 - 3.4-6.8 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 4.5-5.6 51/16=100, 1.8/8015=100...(25) HA LYS 61 - HG3 MET 11 far 4 71 5 - 6.8-11.8 Violated in 0 structures by 0.00 A. Peak 8019 from cnoeabs.peaks (4.66, 1.92, 27.30 ppm; 4.54 A increased from 3.82 A): 2 out of 8 assignments used, quality = 1.00: HA MET 11 + HG2 PRO 12 OK 100 100 100 100 4.2-4.6 51/2.3=98, 48/2.3=96...(9) HA MET 11 + HG3 PRO 12 OK 100 100 100 100 4.3-4.5 51/2.3=98, 48/2.3=96...(7) HA GLN 62 - HG2 PRO 12 far 5 100 5 - 4.6-10.4 HA GLN 62 - HG3 PRO 12 far 0 99 0 - 5.7-11.9 HG1 THR 110 - HG13 ILE 83 far 0 47 0 - 8.3-10.3 HA LEU 87 - HG13 ILE 83 far 0 40 0 - 8.5-9.6 HA ARG 55 - HG2 PRO 52 far 0 53 0 - 9.1-11.2 HA ASN 139 - HG13 ILE 83 far 0 59 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 8021 from cnoeabs.peaks (1.93, 2.68, 40.83 ppm; 4.91 A): 2 out of 16 assignments used, quality = 0.75: HB2 LYS 61 + HB3 ASP 13 OK 53 71 75 100 3.0-5.7 8005/3.0=80, ~8006=55...(16) HB ILE 136 + HB2 ASP 137 OK 47 47 100 100 4.1-4.3 7761/7767=73, ~9679=58...(13) HB2 ARG 140 - HB2 ASP 137 poor 16 64 25 - 4.8-6.9 HG2 PRO 12 - HB3 ASP 13 far 10 99 10 - 5.0-7.0 HB ILE 56 - HB3 ASP 16 far 6 59 10 - 3.9-13.4 HB3 LEU 69 - HB3 TYR 115 far 0 58 0 - 6.1-8.6 HG3 PRO 12 - HB3 ASP 13 far 0 98 0 - 6.5-8.1 HB2 LYS 61 - HB3 ASP 16 far 0 55 0 - 6.9-13.5 HB2 GLN 62 - HB3 ASP 13 far 0 99 0 - 7.8-10.9 HB3 PRO 52 - HB3 TYR 115 far 0 94 0 - 8.4-11.6 HB3 LEU 132 - HB2 ASP 137 far 0 62 0 - 8.7-9.0 HB2 PRO 118 - HB3 TYR 115 far 0 89 0 - 9.0-10.4 HG2 PRO 52 - HB3 TYR 115 far 0 93 0 - 9.1-13.2 HB ILE 56 - HB3 TYR 115 far 0 67 0 - 9.1-10.1 HG2 PRO 12 - HB3 ASP 16 far 0 84 0 - 9.5-14.7 HB2 GLN 62 - HB3 ASP 16 far 0 84 0 - 9.9-15.8 Violated in 0 structures by 0.00 A. Peak 8022 from cnoeabs.peaks (1.62, 2.68, 40.83 ppm; 5.84 A increased from 5.49 A): 3 out of 14 assignments used, quality = 0.77: HB2 LYS 114 + HB3 TYR 115 OK 55 55 100 100 4.6-5.8 4.6/7430=80, ~10260=80...(17) HD3 LYS 61 + HB3 ASP 13 OK 30 60 50 100 3.2-8.0 3.6/8021=54, 8008/1.8=45...(15) HD2 LYS 61 + HB3 ASP 13 OK 27 60 45 100 2.6-7.6 3.6/8021=54, ~8008=45...(15) HG2 ARG 141 - HB2 ASP 137 far 0 53 0 - 6.7-9.6 HB3 LEU 64 - HB3 TYR 115 far 0 93 0 - 6.9-10.6 HD3 LYS 61 - HB3 ASP 16 far 0 46 0 - 7.1-16.6 HB2 PRO 57 - HB3 TYR 115 far 0 58 0 - 7.6-10.2 HD2 LYS 61 - HB3 ASP 16 far 0 46 0 - 8.3-16.9 HB3 LEU 64 - HB3 ASP 16 far 0 84 0 - 8.4-16.7 HB2 LEU 79 - HB3 TYR 115 far 0 58 0 - 9.0-11.2 HB2 PRO 57 - HB3 ASP 16 far 0 50 0 - 9.0-16.2 HG3 ARG 49 - HB3 TYR 115 far 0 92 0 - 9.2-12.5 HB3 LEU 26 - HB3 TYR 115 far 0 86 0 - 9.5-10.4 HG3 ARG 144 - HB2 ASP 137 far 0 64 0 - 9.8-16.0 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 4.8-5.8 3.1/9858=99, ~9898=89...(25) HB3 LYS 114 + HB3 TYR 115 OK 92 92 100 100 5.3-6.1 4726/2.5=99...(15) Violated in 0 structures by 0.00 A. Peak 8024 from cnoeabs.peaks (0.59, 2.68, 40.83 ppm; 6.50 A): 2 out of 9 assignments used, quality = 0.84: QD1 LEU 66 + HB3 TYR 115 OK 78 78 100 100 2.3-4.2 4729/2.5=99...(23) QG2 ILE 58 + HB3 ASP 13 OK 27 90 60 49 4.3-7.6 8331/8021=48 QG2 ILE 58 - HB3 ASP 16 poor 18 73 25 - 3.9-9.1 QD1 ILE 56 - HB3 ASP 16 far 9 86 10 - 4.7-13.3 QD1 ILE 56 - HB3 TYR 115 far 5 94 5 - 6.3-8.2 QD2 LEU 79 - HB3 TYR 115 far 0 62 0 - 6.9-8.7 QD1 LEU 132 - HB2 ASP 137 far 0 63 0 - 7.5-7.7 QD1 LEU 66 - HB3 ASP 16 far 0 69 0 - 9.6-17.4 QD1 LEU 132 - HB3 TYR 115 far 0 92 0 - 9.9-11.7 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 8 assignments used, quality = 0.99: HG13 ILE 58 + HA3 GLY 15 OK 83 93 95 93 2.0-4.6 2.1/8285=36, 3.2/8280=31...(17) HG13 ILE 58 + HA2 GLY 15 OK 66 93 75 95 2.0-6.0 2.1/8285=27, ~8285=27...(17) HG12 ILE 58 + HA3 GLY 15 OK 64 98 70 93 2.5-6.1 2.1/8285=36, 3.2/8280=31...(17) HG12 ILE 58 + HA2 GLY 15 OK 32 98 35 95 3.5-7.5 2.1/8285=27, ~8285=27...(17) HG3 LYS 61 - HA2 GLY 15 far 0 88 0 - 6.4-11.7 HG3 LYS 61 - HA3 GLY 15 far 0 89 0 - 6.7-11.3 HG2 LYS 61 - HA2 GLY 15 far 0 96 0 - 7.0-10.7 HG2 LYS 61 - HA3 GLY 15 far 0 96 0 - 7.0-11.2 Violated in 1 structures by 0.01 A. Peak 8026 from cnoeabs.peaks (0.56, 3.75, 45.33 ppm; 4.01 A increased from 3.78 A): 4 out of 4 assignments used, quality = 1.00: QD1 ILE 58 + HA3 GLY 15 OK 95 100 100 95 2.1-4.3 8285=43, 3.1/8280=31...(15) QG2 ILE 58 + HA3 GLY 15 OK 61 85 80 89 1.9-4.5 8280=36, 3.1/8285=29...(13) QD1 ILE 58 + HA2 GLY 15 OK 56 100 60 93 3.0-5.4 8285/1.8=39, 8285=33...(14) QG2 ILE 58 + HA2 GLY 15 OK 49 84 65 89 2.0-5.7 8280/1.8=30, 8280=25...(13) Violated in 0 structures by 0.00 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 - HA3 GLY 15 far 0 76 0 - 8.2-12.1 HA ALA 60 - HA2 GLY 15 far 0 76 0 - 8.9-13.3 Violated in 20 structures by 5.37 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 = 0.53: HG2 ARG 35 + HA TYR 27 OK 53 73 80 91 2.4-5.4 1.8/8045=56...(12) QD2 LEU 26 - HA TYR 27 far 0 60 0 - 5.3-5.7 Violated in 4 structures by 0.11 A. Peak 8045 from cnoeabs.peaks (0.95, 3.79, 62.02 ppm; 4.48 A): 2 out of 4 assignments used, quality = 0.94: HG3 ARG 35 + HA TYR 27 OK 90 98 100 92 2.0-4.4 1.8/8044=76...(9) QD1 LEU 29 + HA TYR 27 OK 40 97 50 83 4.4-5.1 10864/4.9=50...(11) HB2 LEU 39 - HA TYR 27 far 0 60 0 - 5.0-5.4 QG2 VAL 63 - HA TYR 27 far 0 71 0 - 7.4-8.0 Violated in 0 structures by 0.00 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 95 2.6-3.3 8116=67, 8111/8044=24...(18) Violated in 0 structures by 0.00 A. Peak 8049 from cnoeabs.peaks (2.95, 2.45, 36.00 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.82: HB3 TYR 27 + HG3 GLU 28 OK 82 85 100 96 3.3-4.2 8050/1.8=62, 4.7/6112=52...(7) HB2 ASP 30 - HG3 GLU 28 far 0 63 0 - 9.2-10.4 Violated in 0 structures by 0.00 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 3.4-4.9 8049/1.8=86, 4.7/325=59...(8) HB2 ASP 30 - HG2 GLU 28 far 0 85 0 - 7.9-9.2 HB3 PHE 67 - HG2 GLU 37 far 0 81 0 - 8.9-11.8 HB3 TYR 27 - HG2 GLU 37 far 0 78 0 - 8.9-11.2 HB3 PHE 67 - HG2 GLU 28 far 0 99 0 - 9.0-11.1 Violated in 0 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 = 0.93: HB2 TYR 27 + HG2 GLU 28 OK 70 78 90 99 3.6-5.5 1.8/8050=84, ~8049=72...(5) HE2 LYS 36 + HG2 GLU 37 OK 55 59 95 99 2.8-6.1 3.0/10800=86...(12) HE3 LYS 36 + HG2 GLU 37 OK 51 57 90 99 3.0-5.5 3.0/10800=86...(12) HD3 ARG 35 - HG2 GLU 28 far 8 78 10 - 5.2-9.6 HD3 ARG 35 - HG2 GLU 37 far 0 59 0 - 6.0-10.5 HE3 LYS 34 - HG2 GLU 37 far 0 61 0 - 7.1-9.6 HE2 LYS 36 - HG2 GLU 28 far 0 78 0 - 7.2-13.4 HE2 LYS 34 - HG2 GLU 37 far 0 69 0 - 7.5-9.7 HE3 LYS 36 - HG2 GLU 28 far 0 76 0 - 7.5-13.6 HB2 PHE 67 - HG2 GLU 37 far 0 83 0 - 7.7-10.7 HB3 ASP 65 - HG2 GLU 28 far 0 100 0 - 7.7-13.0 HB2 PHE 67 - HG2 GLU 28 far 0 100 0 - 9.8-11.3 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 = 0.87: HA GLN 25 + HB2 GLU 28 OK 87 100 95 92 2.7-4.7 10860/1.8=67...(6) HA LYS 24 - HB2 GLU 28 far 0 85 0 - 5.0-6.9 Violated in 3 structures by 0.04 A. Peak 8053 from cnoeabs.peaks (4.04, 2.45, 36.00 ppm; 4.96 A increased from 4.41 A): 2 out of 2 assignments used, quality = 1.00: HA GLN 25 + HG3 GLU 28 OK 99 100 100 99 2.9-5.1 8052/3.0=79...(7) HA LYS 24 + HG3 GLU 28 OK 83 85 100 98 4.1-5.1 4.0/8054=62...(7) Violated in 0 structures by 0.00 A. Peak 8054 from cnoeabs.peaks (1.42, 2.45, 36.00 ppm; 4.49 A): 1 out of 3 assignments used, quality = 0.96: HG2 LYS 24 + HG3 GLU 28 OK 96 97 100 99 2.2-3.6 1.8/11372=72, 10893=70...(9) HB2 ARG 35 - HG3 GLU 28 far 0 87 0 - 7.2-9.6 HG2 LYS 36 - HG3 GLU 28 far 0 97 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 8058 from cnoeabs.peaks (4.55, 0.91, 23.00 ppm; 5.62 A increased from 4.50 A): 1 out of 4 assignments used, quality = 1.00: HA GLU 28 + QD2 LEU 29 OK 100 100 100 100 5.2-5.5 10541=96, 3.6/6125=93...(6) HA LEU 97 - QD2 LEU 29 far 0 100 0 - 8.2-9.1 HA HIS 14 - QD2 LEU 29 far 0 57 0 - 9.6-14.5 HA MET 59 - QD2 LEU 29 far 0 95 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 8060 from cnoeabs.peaks (4.07, 0.96, 25.10 ppm; 3.47 A): 1 out of 6 assignments used, quality = 1.00: HA LEU 26 + QD1 LEU 29 OK 100 100 100 100 2.0-2.8 10864=80, 10851/2.1=65...(20) HA GLN 25 - QD1 LEU 29 far 0 60 0 - 5.8-6.3 HA LYS 24 - QD1 LEU 29 far 0 96 0 - 7.2-8.1 HA LYS 34 - QD1 LEU 29 far 0 100 0 - 8.7-9.4 HD2 PRO 33 - QD1 LEU 29 far 0 83 0 - 9.4-10.2 HD3 PRO 33 - QD1 LEU 29 far 0 78 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 8061 from cnoeabs.peaks (3.83, 0.96, 25.10 ppm; 5.04 A increased from 4.74 A): 2 out of 3 assignments used, quality = 1.00: HA LEU 66 + QD1 LEU 29 OK 99 100 100 100 4.4-4.9 2.8/8070=79, 3.6/8407=59...(11) HA MET 68 + QD1 LEU 29 OK 91 92 100 100 4.4-5.2 3.0/9779=81, 2.9/8442=72...(8) HA LEU 72 - QD1 LEU 29 far 0 78 0 - 9.5-10.2 Violated in 0 structures by 0.00 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 2.0-2.4 3.0/8065=53, 8387=52...(22) HA TYR 70 - QD1 LEU 29 far 0 73 0 - 8.1-8.7 HA ASN 96 - QD1 LEU 29 far 0 65 0 - 9.1-10.0 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 5 assignments used, quality = 0.99: HB3 ASP 65 + QD1 LEU 29 OK 94 95 100 100 1.9-3.9 1.8/8065=79, 3.0/8062=59...(22) HB2 PHE 67 + QD1 LEU 29 OK 85 95 100 90 2.3-3.2 6654/8407=34, ~10536=32...(16) HD3 ARG 35 + QD1 LEU 29 OK 33 95 55 63 2.9-6.8 3.0/616=14, 8057/379=13...(11) HE3 LYS 36 - QD1 LEU 29 far 0 93 0 - 8.5-10.9 HE2 LYS 36 - QD1 LEU 29 far 0 95 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 8065 from cnoeabs.peaks (2.47, 0.96, 25.10 ppm; 3.62 A increased from 3.41 A): 1 out of 2 assignments used, quality = 1.00: HB2 ASP 65 + QD1 LEU 29 OK 100 100 100 100 3.3-3.6 8381=72, 8066/2.1=62...(17) HG3 GLU 28 - QD1 LEU 29 far 0 93 0 - 6.8-8.0 Violated in 0 structures by 0.00 A. Peak 8066 from cnoeabs.peaks (2.42, 0.91, 23.00 ppm; 3.43 A): 2 out of 4 assignments used, quality = 0.87: HG3 GLN 25 + QD2 LEU 29 OK 83 90 100 92 1.9-2.8 3.5/8073=38...(16) HG2 GLN 25 + QD2 LEU 29 OK 24 57 45 92 3.1-4.1 3.5/8073=38...(14) HG2 MET 68 - QD2 LEU 29 far 5 95 5 - 3.7-4.3 HG3 MET 59 - QD2 LEU 29 far 0 57 0 - 7.9-10.5 Violated in 0 structures by 0.00 A. Peak 8067 from cnoeabs.peaks (2.76, 0.91, 23.00 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HB2 ASN 96 - QD2 LEU 29 lone 5 68 100 8 6.0-6.9 9079/10842=5 Violated in 1 structures by 0.01 A. Peak 8068 from cnoeabs.peaks (3.04, 0.91, 23.00 ppm; 4.60 A): 1 out of 7 assignments used, quality = 1.00: HB3 ASP 65 + QD2 LEU 29 OK 100 100 100 100 2.0-3.9 1.8/8066=94, 3.0/8059=72...(22) HD3 ARG 35 - QD2 LEU 29 far 11 73 15 - 4.7-8.2 HB2 PHE 67 - QD2 LEU 29 far 0 100 0 - 5.0-5.7 HB3 ASP 30 - QD2 LEU 29 far 0 63 0 - 5.5-6.6 HB2 TYR 27 - QD2 LEU 29 far 0 83 0 - 6.1-6.3 HE3 LYS 36 - QD2 LEU 29 far 0 71 0 - 9.7-12.2 HE2 LYS 36 - QD2 LEU 29 far 0 73 0 - 9.9-12.5 Violated in 0 structures by 0.00 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 2.5-3.1 3.6/8062=71...(16) H LEU 97 - QD1 LEU 29 far 0 98 0 - 8.5-9.3 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 - 7.3-7.9 H LEU 72 - QD1 LEU 29 far 0 96 0 - 7.3-8.0 Violated in 20 structures by 2.24 A. Peak 8072 from cnoeabs.peaks (9.19, 0.96, 25.10 ppm; 4.89 A increased from 4.12 A): 1 out of 1 assignment used, quality = 1.00: H ASP 65 + QD1 LEU 29 OK 100 100 100 100 4.4-4.8 3.0/8062=89...(9) Violated in 0 structures by 0.00 A. Peak 8073 from cnoeabs.peaks (7.50, 0.91, 23.00 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.99: HE22 GLN 25 + QD2 LEU 29 OK 99 100 100 99 1.9-4.1 10935=71, 1.7/10936=67...(15) HE22 GLN 62 - QD2 LEU 29 far 0 76 0 - 4.6-5.5 H TYR 70 - QD2 LEU 29 far 0 99 0 - 7.6-8.2 Violated in 2 structures by 0.00 A. Peak 8074 from cnoeabs.peaks (1.15, 0.91, 23.00 ppm; 3.30 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 26 - QD2 LEU 29 far 0 71 0 - 4.1-4.4 HG LEU 64 - QD2 LEU 29 far 0 90 0 - 5.7-6.2 QD1 LEU 69 - QD2 LEU 29 far 0 96 0 - 6.1-6.7 QG2 THR 18 - QD2 LEU 29 far 0 92 0 - 8.0-15.8 QG2 THR 92 - QD2 LEU 29 far 0 100 0 - 8.4-8.9 Violated in 20 structures by 0.79 A. Peak 8075 from cnoeabs.peaks (1.17, 0.96, 25.10 ppm; 3.72 A increased from 3.13 A): 1 out of 5 assignments used, quality = 0.98: QD1 LEU 26 + QD1 LEU 29 OK 98 99 100 99 2.9-3.8 268/8060=51...(26) QD1 LEU 69 - QD1 LEU 29 far 0 100 0 - 5.6-6.3 HG13 ILE 56 - QD1 LEU 29 far 0 60 0 - 7.4-8.7 QG2 THR 92 - QD1 LEU 29 far 0 89 0 - 8.7-9.3 HB2 LEU 72 - QD1 LEU 29 far 0 100 0 - 9.3-10.0 Violated in 1 structures by 0.00 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 4.9-5.1 4.8=100 Violated in 0 structures by 0.00 A. Peak 8084 from cnoeabs.peaks (8.26, 4.05, 51.07 ppm; 4.91 A increased from 4.62 A): 1 out of 1 assignment used, quality = 1.00: H ASP 32 + HD2 PRO 33 OK 100 100 100 100 4.8-4.8 4.8=100 Violated in 0 structures by 0.00 A. Peak 8089 from cnoeabs.peaks (4.07, 2.69, 42.22 ppm; 4.80 A): 3 out of 4 assignments used, quality = 0.99: HA LYS 34 + HB2 ASP 32 OK 84 100 85 98 4.8-5.3 3.0/10820=60...(8) HD2 PRO 33 + HB2 ASP 32 OK 83 83 100 100 2.0-3.6 4.8=100 HD3 PRO 33 + HB2 ASP 32 OK 78 78 100 100 3.4-4.6 4.8=100 HA LEU 26 - HB2 ASP 32 far 0 100 0 - 9.7-12.1 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 4.3-5.0 4.8=97, 425/3.0=76...(20) HD2 PRO 33 + HB3 ASP 32 OK 71 71 100 100 3.3-4.2 4.8=97, 4.8/6154=64...(21) HA LYS 34 - HB3 ASP 32 far 0 100 0 - 5.6-6.9 HA LEU 26 - HB3 ASP 32 far 0 99 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 8098 from cnoeabs.peaks (6.96, 1.96, 31.79 ppm; 5.97 A increased from 4.78 A): 2 out of 4 assignments used, quality = 0.56: QD PHE 38 + HB2 LYS 34 OK 38 100 100 38 5.5-6.1 ~807=18, ~798=18, 9777/3269=7 HD2 HIS 10 + HB3 MET 11 OK 30 68 90 49 2.0-6.5 10966/1.8=41, 4.0/501=8 QD TYR 112 - HB3 ARG 124 far 0 28 0 - 9.0-10.0 QD PHE 38 - HB3 ARG 124 far 0 57 0 - 9.3-10.4 Violated in 0 structures by 0.00 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 - 4.7-6.4 HZ PHE 67 - HD2 LYS 34 far 0 76 0 - 6.1-7.2 QD PHE 38 - HD3 LYS 34 far 0 96 0 - 6.9-7.8 QD PHE 38 - HD2 LYS 34 far 0 96 0 - 8.2-9.2 Violated in 20 structures by 0.98 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 3.7-4.4 4.3/6252=72, 8111/3.9=71...(26) 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 2.4-3.9 4789=64, 9779/3.8=63...(20) HZ PHE 43 - HA LYS 36 far 0 99 0 - 6.7-7.9 QE TYR 70 - HA LYS 36 far 0 100 0 - 8.5-12.8 Violated in 0 structures by 0.00 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 3.0-3.4 9811=69, 6267/6253=49...(21) Violated in 0 structures by 0.00 A. Peak 8108 from cnoeabs.peaks (6.84, 2.73, 39.31 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.86: QD PHE 67 + HB2 PHE 38 OK 86 87 100 99 2.0-3.8 2.2/9810=68, 8107/3.2=61...(10) QD PHE 67 - HB3 TYR 70 far 0 57 0 - 5.9-6.6 Violated in 0 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 = 0.98: QE PHE 67 + HB3 PHE 38 OK 98 99 100 99 2.0-3.5 9810/1.8=79, ~8108=63...(8) QD TYR 70 - HB3 PHE 38 far 14 90 15 - 5.1-7.1 H MET 68 - HB3 PHE 38 far 0 100 0 - 7.6-9.0 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 = 0.98: HG2 ARG 35 + QD1 LEU 39 OK 89 90 100 99 2.0-3.4 8044/8046=41...(28) QD2 LEU 26 + QD1 LEU 39 OK 81 81 100 100 2.7-3.5 8121/2.1=80, 10574=67...(26) QG2 VAL 53 - QD1 LEU 39 far 0 100 0 - 6.2-7.3 HB2 LEU 116 - QD1 LEU 39 far 0 87 0 - 9.7-10.1 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 1.7-2.9 2.1/10574=85, 10578=83...(26) HG12 ILE 56 - QD1 LEU 39 far 0 100 0 - 6.0-8.2 HG13 ILE 56 - QD1 LEU 39 far 0 100 0 - 6.6-7.5 Violated in 0 structures by 0.00 A. Peak 8113 from cnoeabs.peaks (1.69, 0.02, 26.33 ppm; 4.35 A increased from 4.09 A): 1 out of 5 assignments used, quality = 1.00: HG LEU 26 + QD1 LEU 39 OK 100 100 100 100 3.7-4.3 10915=93, 2.1/10574=78...(24) HB2 MET 68 - QD1 LEU 39 far 0 68 0 - 8.3-8.9 HB2 LEU 95 - QD1 LEU 39 far 0 78 0 - 8.4-8.9 HB VAL 71 - QD1 LEU 39 far 0 78 0 - 8.9-9.5 HB3 LEU 95 - QD1 LEU 39 far 0 92 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 8114 from cnoeabs.peaks (2.09, 0.02, 26.33 ppm; 6.09 A): 3 out of 5 assignments used, quality = 1.00: HB3 LYS 36 + QD1 LEU 39 OK 100 100 100 100 4.8-5.4 3.0/8104=94...(20) HB2 LEU 26 + QD1 LEU 39 OK 81 81 100 100 2.8-3.4 1.8/10905=97...(24) HB3 GLN 25 + QD1 LEU 39 OK 56 100 70 80 6.2-7.5 4.6/10869=41...(6) HB VAL 53 - QD1 LEU 39 far 0 100 0 - 7.1-8.1 HG2 PRO 33 - QD1 LEU 39 far 0 99 0 - 9.9-10.3 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 7 assignments used, quality = 1.00: HB2 PHE 67 + QD1 LEU 39 OK 100 100 100 100 3.0-3.6 ~8118=69, 8118/2.1=62...(24) HB2 TYR 27 + QD1 LEU 39 OK 84 85 100 99 4.4-5.3 3.0/8046=90...(11) HD3 ARG 35 + QD1 LEU 39 OK 67 71 95 100 3.1-5.5 3.0/8111=84...(17) HB3 ASP 65 - QD1 LEU 39 far 10 100 10 - 5.4-7.4 HE2 LYS 36 - QD1 LEU 39 far 0 71 0 - 6.4-8.5 HB3 ASP 30 - QD1 LEU 39 far 0 65 0 - 6.5-8.3 HE3 LYS 36 - QD1 LEU 39 far 0 68 0 - 6.5-8.4 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 2.6-3.3 8046=98, 8044/8111=32...(19) HA LEU 66 - QD1 LEU 39 far 0 65 0 - 6.0-6.6 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 4.5-4.8 3.0/11496=80...(17) HA MET 68 - QD2 LEU 39 far 0 99 0 - 6.6-7.0 HD2 PRO 118 - QD2 LEU 39 far 0 99 0 - 9.4-10.0 Violated in 2 structures by 0.00 A. Peak 8118 from cnoeabs.peaks (2.97, 0.67, 22.21 ppm; 4.49 A): 1 out of 5 assignments used, quality = 0.82: HB3 PHE 67 + QD2 LEU 39 OK 82 83 100 99 3.4-4.0 3.7/6652=66, 3.0/8128=64...(14) HB2 TYR 115 - QD2 LEU 39 far 0 81 0 - 5.6-6.7 HB3 TYR 27 - QD2 LEU 39 far 0 100 0 - 7.1-8.0 HB2 ASP 30 - QD2 LEU 39 far 0 99 0 - 7.6-9.2 HA VAL 71 - QD2 LEU 39 far 0 100 0 - 8.3-8.9 Violated in 0 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 4.0-5.4 6258/6268=99...(19) HB3 PHE 43 + QD2 LEU 39 OK 91 93 100 98 6.3-6.7 5.8/8130=78, 4.5/8131=45...(6) HB3 TYR 70 + QD2 LEU 39 OK 84 100 100 84 5.6-6.4 1932/8128=50...(6) HB3 ASP 40 + QD2 LEU 39 OK 78 78 100 100 6.6-6.8 3.3/10755=97, ~6279=75...(13) HB3 MET 46 - QD2 LEU 39 far 0 97 0 - 8.5-9.7 HB3 GLU 120 - QD2 LEU 39 far 0 99 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 8120 from cnoeabs.peaks (2.04, 0.67, 22.21 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.81: HA ARG 35 + QD2 LEU 39 OK 81 81 100 100 4.6-5.0 6252/6268=76, ~10977=72...(26) HB2 GLU 37 - QD2 LEU 39 far 0 73 0 - 7.3-8.5 HB3 GLU 37 - QD2 LEU 39 far 0 65 0 - 7.8-8.3 HB3 LYS 34 - QD2 LEU 39 far 0 100 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 8121 from cnoeabs.peaks (1.06, 0.67, 22.21 ppm; 3.57 A increased from 3.18 A): 1 out of 4 assignments used, quality = 0.92: QD2 LEU 26 + QD2 LEU 39 OK 92 92 100 100 3.0-3.5 8121=69, 10574/2.1=54...(31) HG2 ARG 35 - QD2 LEU 39 far 0 97 0 - 3.9-5.3 QG2 VAL 53 - QD2 LEU 39 far 0 99 0 - 4.7-5.6 HB2 LEU 116 - QD2 LEU 39 far 0 73 0 - 7.3-7.7 Violated in 0 structures by 0.00 A. Peak 8122 from cnoeabs.peaks (0.30, 0.67, 22.21 ppm; 3.92 A): 1 out of 1 assignment used, quality = 0.94: QD2 LEU 42 + QD2 LEU 39 OK 94 97 100 97 2.0-2.7 8156=44, 8162/8129=35...(17) 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 2.9-3.7 8130/2.1=86, ~4745=67...(15) QE TYR 27 + QD1 LEU 39 OK 70 71 100 98 2.7-4.2 5.6/8046=54...(12) QE TYR 70 - QD1 LEU 39 far 0 95 0 - 6.1-9.8 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 3.6-3.9 6260/6267=69...(17) QD PHE 23 - QD1 LEU 39 far 0 78 0 - 5.6-6.7 Violated in 0 structures by 0.00 A. Peak 8127 from cnoeabs.peaks (7.22, 0.02, 26.33 ppm; 5.36 A): 2 out of 3 assignments used, quality = 0.99: H GLU 37 + QD1 LEU 39 OK 89 100 90 99 5.2-5.7 3.6/8104=77...(10) QD TYR 27 + QD1 LEU 39 OK 86 87 100 99 2.5-3.7 3.7/8046=84, ~4791=44...(15) QD PHE 45 - QD1 LEU 39 far 0 100 0 - 9.7-10.3 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 7 assignments used, quality = 0.90: HA PHE 67 + QD2 LEU 39 OK 90 90 100 100 2.8-3.6 2.8/6652=79, 3.0/8118=62...(20) HA PHE 38 - QD2 LEU 39 far 0 98 0 - 5.4-5.7 HA PHE 43 - QD2 LEU 39 far 0 83 0 - 6.0-6.4 HA LEU 64 - QD2 LEU 39 far 0 99 0 - 8.0-8.5 HB2 SER 44 - QD2 LEU 39 far 0 87 0 - 8.3-9.1 HB3 SER 44 - QD2 LEU 39 far 0 87 0 - 8.5-10.2 HA GLU 120 - QD2 LEU 39 far 0 92 0 - 9.4-10.4 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 1.9-2.1 2.2/8129=44, 2.2/8131=40...(20) QE TYR 119 - QD2 LEU 39 far 0 90 0 - 6.2-7.3 Violated in 0 structures by 0.00 A. Peak 8130 from cnoeabs.peaks (6.73, 0.67, 22.21 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.86: HZ PHE 43 + QD2 LEU 39 OK 86 92 100 94 2.0-2.8 10883/8121=43...(12) QE TYR 70 - QD2 LEU 39 far 0 73 0 - 4.9-8.0 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 98 2.0-2.5 2.2/8129=58...(18) QE PHE 43 + QD2 LEU 39 OK 72 85 100 85 2.7-3.4 2.2/8130=43, 8131=25...(14) HZ PHE 67 - QD2 LEU 39 far 0 81 0 - 6.7-7.2 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 2.3-2.8 6652=80, 2.8/8128=59...(19) QD TYR 115 - QD2 LEU 39 far 0 100 0 - 5.5-7.0 H ARG 35 - QD2 LEU 39 far 0 100 0 - 6.9-7.3 H ASP 30 - QD2 LEU 39 far 0 100 0 - 6.9-7.6 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 = 0.96: H ARG 35 + QD1 LEU 39 OK 78 92 85 100 5.4-6.1 4.5/8111=74, 2.8/8100=72...(14) QD PHE 43 + QD1 LEU 39 OK 73 73 100 100 4.7-5.1 ~4745=75, 2.2/4755=71...(16) H ASP 30 + QD1 LEU 39 OK 35 87 45 88 5.6-6.4 4.8/11064=64...(6) QD TYR 115 - QD1 LEU 39 far 0 83 0 - 7.3-8.7 Violated in 0 structures by 0.00 A. Peak 8134 from cnoeabs.peaks (3.84, 1.77, 26.52 ppm; 4.11 A): 2 out of 10 assignments used, quality = 0.79: HA LYS 36 + HG LEU 39 OK 55 60 100 91 3.9-4.4 9811/2.1=43, ~11242=27...(13) HA LEU 72 + HG LEU 72 OK 54 54 100 100 3.6-3.7 3.7=100 HA MET 68 - HG LEU 72 far 0 57 0 - 5.8-5.9 HA MET 68 - HG LEU 95 far 0 68 0 - 6.7-6.9 HA LEU 66 - HG LEU 39 far 0 90 0 - 7.3-7.7 HA LEU 66 - HG LEU 95 far 0 56 0 - 7.6-8.0 HA MET 68 - HG LEU 39 far 0 100 0 - 8.2-8.8 HA LEU 72 - HG LEU 95 far 0 64 0 - 8.2-8.6 HA ALA 104 - HG LEU 95 far 0 68 0 - 9.3-9.9 HA LEU 66 - HG LEU 72 far 0 46 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 8138 from cnoeabs.peaks (6.72, 4.42, 57.18 ppm; 5.51 A increased from 4.64 A): 1 out of 2 assignments used, quality = 0.50: QE TYR 27 + HA ASP 40 OK 50 60 100 83 4.7-5.5 8137/2.9=48...(5) HZ PHE 43 - HA ASP 40 far 10 99 10 - 5.7-6.8 Violated in 0 structures by 0.00 A. Peak 8139 from cnoeabs.peaks (7.16, 2.82, 42.01 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.85: QE TYR 115 + HE3 LYS 114 OK 85 100 85 100 1.8-4.4 8140/1.8=76...(15) QD TYR 117 - HE3 LYS 114 far 0 97 0 - 7.1-9.2 Violated in 3 structures by 0.06 A. Peak 8140 from cnoeabs.peaks (7.16, 2.76, 42.01 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: QE TYR 115 + HE2 LYS 114 OK 100 100 100 100 1.9-3.9 8139/1.8=75...(19) QD TYR 117 - HE2 LYS 114 far 0 97 0 - 8.4-9.5 QD PHE 106 - HE2 LYS 114 far 0 87 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 8143 from cnoeabs.peaks (1.00, 0.52, 22.80 ppm; 3.20 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 116 + QD1 LEU 42 OK 100 100 100 100 1.8-2.2 8143=99, 9392/2.1=66...(29) QD1 LEU 116 - QD1 LEU 42 far 0 92 0 - 4.1-4.5 QD2 LEU 69 - QD1 LEU 42 far 0 100 0 - 6.7-7.0 HB2 LEU 39 - QD1 LEU 42 far 0 73 0 - 7.0-7.3 Violated in 0 structures by 0.00 A. Peak 8145 from cnoeabs.peaks (1.43, 0.52, 22.80 ppm; 5.92 A): 1 out of 4 assignments used, quality = 0.89: HB3 LEU 66 + QD1 LEU 42 OK 89 89 100 100 4.4-5.2 8154/2.1=92, ~8405=77...(11) HB3 LYS 123 - QD1 LEU 42 far 0 89 0 - 7.3-7.9 HB3 LYS 114 - QD1 LEU 42 far 0 100 0 - 8.0-8.4 HG2 LYS 48 - QD1 LEU 42 far 0 93 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 8147 from cnoeabs.peaks (2.40, 0.52, 22.80 ppm; 4.05 A): 2 out of 5 assignments used, quality = 0.96: QE MET 46 + QD1 LEU 42 OK 93 93 100 100 3.9-4.1 10701=86, 3.3/8151=54...(16) HG2 MET 46 + QD1 LEU 42 OK 45 92 50 99 3.4-5.1 1.8/8151=72...(14) HB3 PRO 118 - QD1 LEU 42 far 0 92 0 - 6.5-7.0 HG3 GLN 47 - QD1 LEU 42 far 0 78 0 - 8.4-9.6 HG2 GLN 47 - QD1 LEU 42 far 0 78 0 - 8.8-10.0 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 6 assignments used, quality = 0.92: HB3 TYR 119 + QD1 LEU 42 OK 92 92 100 100 2.3-2.7 1.8/8149=76, 2.7/8160=72...(17) HB3 PHE 43 - QD1 LEU 42 far 0 81 0 - 5.6-6.5 HB2 ASP 41 - QD1 LEU 42 far 0 100 0 - 5.7-7.1 HB3 ASP 40 - QD1 LEU 42 far 0 95 0 - 8.1-8.3 HG3 MET 113 - QD1 LEU 42 far 0 87 0 - 9.2-9.9 HE2 LYS 114 - QD1 LEU 42 far 0 99 0 - 9.5-10.6 Violated in 0 structures by 0.00 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 2.7-3.2 1.8/8148=88, 2.7/8160=81...(19) HD2 ARG 35 - QD1 LEU 42 far 0 100 0 - 8.5-12.6 Violated in 0 structures by 0.00 A. Peak 8150 from cnoeabs.peaks (3.11, 0.52, 22.80 ppm; 4.70 A increased from 4.42 A): 1 out of 2 assignments used, quality = 0.73: HA TYR 119 + QD1 LEU 42 OK 73 73 100 100 4.4-4.7 3.0/8148=76, 3.0/8149=73...(16) HD3 ARG 49 - QD1 LEU 42 far 0 63 0 - 5.6-6.8 Violated in 0 structures by 0.00 A. Peak 8151 from cnoeabs.peaks (3.19, 0.52, 22.80 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.70: HG3 MET 46 + QD1 LEU 42 OK 70 71 100 100 2.7-4.0 8151=71, 3.3/10701=63...(13) HB3 TYR 117 - QD1 LEU 42 far 0 63 0 - 6.6-7.0 HD3 ARG 55 - QD1 LEU 42 far 0 100 0 - 9.7-14.9 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 99 4.7-5.9 9376/9392=76, 8152=67...(8) HA LEU 39 + QD2 LEU 42 OK 83 83 100 100 2.4-2.9 3.9/8122=85...(10) HD2 ARG 55 - QD2 LEU 42 far 0 85 0 - 9.0-13.7 HD3 ARG 55 - QD2 LEU 42 far 0 71 0 - 9.1-13.5 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 2.7-3.3 3.1/8405=90, 3.1/9893=84...(12) HB3 LYS 114 - QD2 LEU 42 far 0 100 0 - 8.1-8.7 HB3 LYS 123 - QD2 LEU 42 far 0 92 0 - 8.5-9.8 HG2 LYS 36 - QD2 LEU 42 far 0 71 0 - 9.4-10.8 HG2 LYS 48 - QD2 LEU 42 far 0 96 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 8155 from cnoeabs.peaks (1.00, 0.31, 25.30 ppm; 3.51 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 116 + QD2 LEU 42 OK 100 100 100 100 1.8-1.9 10230=100, 9391/2.1=77...(23) QD1 LEU 116 + QD2 LEU 42 OK 92 92 100 100 3.5-3.8 2.1/9392=76, ~9391=42...(25) HB2 LEU 39 - QD2 LEU 42 far 0 73 0 - 4.7-5.4 QD2 LEU 69 - QD2 LEU 42 far 0 100 0 - 5.8-6.1 Violated in 0 structures by 0.00 A. Peak 8156 from cnoeabs.peaks (0.65, 0.31, 25.30 ppm; 3.40 A): 2 out of 5 assignments used, quality = 0.98: QD2 LEU 39 + QD2 LEU 42 OK 88 93 100 94 2.0-2.7 8122=56, 8129/8162=24...(16) QD2 LEU 66 + QD2 LEU 42 OK 80 92 90 97 2.3-4.3 8405=71, 2.1/9893=51...(15) HB3 LEU 116 - QD2 LEU 42 far 0 71 0 - 4.3-4.6 QD2 LEU 64 - QD2 LEU 42 far 0 78 0 - 6.4-6.8 QD1 LEU 126 - QD2 LEU 42 far 0 90 0 - 8.6-9.8 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 3.7-4.6 8157=93, 2.8/6329=76...(22) HA GLU 120 - QD1 LEU 42 far 0 71 0 - 5.5-6.3 HA PHE 38 - QD1 LEU 42 far 0 85 0 - 5.7-6.4 HA PHE 67 - QD1 LEU 42 far 0 99 0 - 5.9-6.6 HB2 SER 44 - QD1 LEU 42 far 0 63 0 - 6.7-7.1 HB3 SER 44 - QD1 LEU 42 far 0 63 0 - 7.1-8.2 HA CYS 121 - QD1 LEU 42 far 0 100 0 - 8.8-9.4 HG1 THR 74 - QD1 LEU 42 far 0 87 0 - 9.8-10.2 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 = 0.89: HA LEU 116 + QD1 LEU 42 OK 71 71 100 100 2.8-3.1 3.9/8143=98...(12) HA TYR 117 + QD1 LEU 42 OK 61 100 65 94 6.2-6.5 8158=80, 10722/10738=26...(8) Violated in 0 structures by 0.00 A. Peak 8159 from cnoeabs.peaks (6.26, 0.52, 22.80 ppm; 4.15 A increased from 3.91 A): 2 out of 2 assignments used, quality = 0.99: QE PHE 38 + QD1 LEU 42 OK 93 98 100 95 3.2-4.2 ~8162=46, ~8162=44...(13) QE TYR 119 + QD1 LEU 42 OK 87 87 100 100 3.6-4.1 2.2/8160=79, 8159=57...(11) 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 2.4-3.1 8160=87, 2.7/8148=56...(17) 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 3 assignments used, quality = 0.98: QD PHE 45 + QD1 LEU 42 OK 98 99 100 100 2.2-3.4 8161=80, 2.2/10738=53...(15) H GLU 37 - QD1 LEU 42 far 0 100 0 - 9.5-9.9 QD TYR 27 - QD1 LEU 42 far 0 96 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 8162 from cnoeabs.peaks (6.24, 0.31, 25.30 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.90: HZ PHE 38 + QD2 LEU 42 OK 90 90 100 100 2.4-3.0 8162=84, 9400/9392=69...(10) QE TYR 119 - QD2 LEU 42 far 0 100 0 - 4.6-5.6 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 1.9-3.1 11224=66, 10737/2.1=48...(12) HZ PHE 45 - QD2 LEU 42 far 0 99 0 - 7.6-9.0 HZ PHE 67 - QD2 LEU 42 far 0 100 0 - 8.1-9.6 Violated in 0 structures by 0.00 A. Peak 8164 from cnoeabs.peaks (6.26, 3.45, 57.70 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.83: QE TYR 119 + HA LEU 42 OK 83 87 100 96 3.4-4.1 2.2/8165=73, 8159/947=43...(5) QE PHE 38 - HA LEU 42 far 0 98 0 - 5.4-6.0 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 3.3-4.2 2.2/8164=76, 8160/947=76...(9) 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 = 0.98: HD3 LYS 48 + HB2 SER 44 OK 77 96 90 89 4.7-6.9 ~10982=34, ~11509=25...(8) HD3 LYS 48 + HB3 SER 44 OK 74 96 85 92 4.4-7.1 3.0/10982=42...(9) HD2 LYS 48 + HB3 SER 44 OK 58 85 75 91 3.6-8.3 3.0/10982=42, ~10461=39...(9) HD2 LYS 48 + HB2 SER 44 OK 35 85 45 91 4.6-7.4 ~10461=39, ~10982=34...(8) Violated in 0 structures by 0.00 A. Peak 8168 from cnoeabs.peaks (2.33, 4.16, 62.87 ppm; 5.61 A): 3 out of 6 assignments used, quality = 1.00: HB3 GLN 47 + HB3 SER 44 OK 99 99 100 100 4.1-4.8 1109/3.0=80, ~1099=64...(15) HB3 GLN 47 + HB2 SER 44 OK 99 99 100 100 4.8-5.6 1109/3.0=80, ~1099=64...(15) HB2 GLN 47 + HB3 SER 44 OK 38 63 60 100 5.5-6.3 ~1109=62, 3.0/9813=56...(15) HB2 GLN 47 - HB2 SER 44 far 0 63 0 - 6.2-7.2 HE2 LYS 123 - HB2 SER 44 far 0 78 0 - 9.2-11.6 HE2 LYS 123 - HB3 SER 44 far 0 78 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 8170 from cnoeabs.peaks (7.30, 2.42, 18.74 ppm; 3.67 A increased from 3.45 A): 1 out of 2 assignments used, quality = 0.99: QD TYR 115 + QE MET 46 OK 99 100 100 99 2.1-3.6 8236/10699=59...(17) H PHE 67 - QE MET 46 far 0 97 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 8171 from cnoeabs.peaks (7.16, 2.42, 18.74 ppm; 4.64 A increased from 3.90 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 115 + QE MET 46 OK 100 100 100 100 3.8-4.5 2.2/8170=92...(13) QD TYR 117 - QE MET 46 far 0 95 0 - 6.3-6.8 Violated in 0 structures by 0.00 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 1.9-3.5 8161/8151=64...(9) Violated in 0 structures by 0.00 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 1.9-3.1 2.3/10674=75, 10457=69...(14) HA VAL 53 - HA GLN 47 far 0 93 0 - 6.2-7.3 HD3 PRO 118 - HA GLN 47 far 0 60 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 8178 from cnoeabs.peaks (4.48, 2.42, 33.10 ppm; 4.51 A increased from 4.01 A): 2 out of 6 assignments used, quality = 1.00: HA SER 44 + HG3 GLN 47 OK 99 99 100 100 3.3-4.4 1099/3.0=60...(14) HA SER 44 + HG2 GLN 47 OK 84 99 85 100 3.0-5.0 1099/3.0=60, 1109/3.0=56...(13) HA ASP 137 - HG3 GLN 133 far 0 90 0 - 5.0-6.3 HA ASP 137 - HG2 GLN 133 far 0 91 0 - 6.5-7.2 HA ASP 41 - HG3 GLN 47 far 0 89 0 - 8.2-9.5 HA ASP 41 - HG2 GLN 47 far 0 89 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 8179 from cnoeabs.peaks (4.58, 2.42, 33.10 ppm; 3.91 A): 0 out of 4 assignments used, quality = 0.00: HA ASN 130 - HG2 GLN 133 far 0 92 0 - 5.6-5.9 HA ASN 130 - HG3 GLN 133 far 0 91 0 - 6.5-6.7 HA PRO 129 - HG3 GLN 133 far 0 72 0 - 8.0-9.0 HA PRO 129 - HG2 GLN 133 far 0 73 0 - 8.2-8.6 Violated in 20 structures by 1.33 A. Peak 8185 from cnoeabs.peaks (0.90, 2.42, 33.10 ppm; 4.93 A increased from 4.64 A): 1 out of 6 assignments used, quality = 0.77: QG2 ILE 136 + HG3 GLN 133 OK 77 77 100 100 4.5-5.0 2.1/10426=85...(12) QG2 ILE 136 - HG2 GLN 133 far 0 78 0 - 5.8-6.2 QG2 VAL 80 - HG3 GLN 133 far 0 95 0 - 7.7-7.9 QG2 VAL 80 - HG2 GLN 133 far 0 96 0 - 8.3-8.4 QG1 VAL 53 - HG2 GLN 47 far 0 100 0 - 8.4-10.1 QG1 VAL 53 - HG3 GLN 47 far 0 100 0 - 8.8-10.0 Violated in 3 structures by 0.00 A. Peak 8186 from cnoeabs.peaks (4.23, 1.45, 25.35 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.93: HA PHE 45 + HG2 LYS 48 OK 93 98 95 100 3.2-5.5 1020/2.9=81...(8) HA PHE 43 - HG2 LYS 48 far 0 60 0 - 7.7-10.5 Violated in 4 structures by 0.03 A. Peak 8193 from cnoeabs.peaks (3.90, 2.07, 44.17 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: HA MET 46 + HD2 ARG 49 OK 100 100 100 100 2.6-4.6 8194/1.8=91...(10) Violated in 0 structures by 0.00 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 2.0-3.8 8193/1.8=86...(12) 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 = 0.61: HA MET 46 + HG2 ARG 49 OK 61 63 100 98 1.8-2.9 8193/3.0=51, 11506=46...(12) HB2 SER 127 - HG LEU 132 far 0 48 0 - 7.5-8.3 HA MET 68 - HG LEU 116 far 0 34 0 - 9.4-9.8 HA MET 46 - HG LEU 116 far 0 38 0 - 9.6-10.5 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 3.6-4.9 8195/3.0=77, 8194/3.7=74...(10) Violated in 0 structures by 0.00 A. Peak 8198 from cnoeabs.peaks (3.93, 4.27, 55.41 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.65: HA LYS 48 + HA ARG 49 OK 65 65 100 100 4.6-4.8 4.8=100 HA MET 46 - HA ARG 49 far 3 68 5 - 4.9-5.7 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 = 0.89: H THR 51 + HA ARG 49 OK 89 93 95 100 4.4-5.1 6482/3.6=78, 8208/2.9=70...(9) Violated in 4 structures by 0.04 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 2.9-4.5 8220=97, 8222/3.0=97...(12) H GLN 47 + HB2 ARG 49 OK 66 92 75 96 4.7-7.2 3.6/9824=86, 8183/3.0=46...(4) H ARG 140 - HB3 ARG 109 far 0 34 0 - 8.3-9.6 H ALA 104 - HB3 ARG 109 far 0 37 0 - 9.0-9.7 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 4.5-5.5 8220/1.8=93, 8222/3.0=87...(11) Violated in 1 structures by 0.01 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 3.6-4.0 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 2.7-3.2 8205=100, 8206/1.8=89...(12) H GLN 47 - HD3 PRO 52 far 11 76 15 - 4.7-5.9 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 1 assignment used, quality = 0.97: HD3 PRO 52 + HB THR 51 OK 97 97 100 100 5.0-5.0 4.8=100 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 4.5-4.6 4.8=100 Violated in 0 structures by 0.00 A. Peak 8213 from cnoeabs.peaks (3.84, 0.96, 19.03 ppm; 5.13 A increased from 4.83 A): 2 out of 2 assignments used, quality = 0.99: HA3 GLY 50 + QG2 THR 51 OK 89 89 100 100 4.2-4.9 3.6/6489=90, 2.9/8192=82...(8) HD2 PRO 118 + QG2 THR 51 OK 87 98 100 89 4.3-5.3 3.0/10461=41, ~8209=38...(8) Violated in 0 structures by 0.00 A. Peak 8214 from cnoeabs.peaks (3.53, 0.96, 19.03 ppm; 4.37 A increased from 4.11 A): 1 out of 2 assignments used, quality = 0.97: HD3 PRO 52 + QG2 THR 51 OK 97 97 100 100 4.2-4.4 8233=95, 8205/6489=67...(13) HB2 PHE 45 - QG2 THR 51 far 0 97 0 - 6.4-7.1 Violated in 1 structures by 0.00 A. Peak 8215 from cnoeabs.peaks (3.25, 0.96, 19.03 ppm; 4.80 A increased from 4.52 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 52 + QG2 THR 51 OK 100 100 100 100 4.5-4.6 4.6=100 Violated in 0 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 2.1-4.0 3.0/8226=93, 10661=92...(16) HA TYR 119 - QG2 THR 51 far 0 92 0 - 7.1-8.1 Violated in 0 structures by 0.00 A. Peak 8223 from cnoeabs.peaks (2.40, 4.36, 69.71 ppm; 4.53 A increased from 4.26 A): 1 out of 5 assignments used, quality = 0.95: QE MET 46 + HB THR 51 OK 95 96 100 100 4.1-4.5 10487=89, 10700/2.1=86...(9) HG2 MET 46 - HB THR 51 far 0 89 0 - 5.8-7.8 HB3 PRO 118 - HB THR 51 far 0 95 0 - 6.6-8.7 HG2 GLN 47 - HB THR 51 far 0 83 0 - 8.4-10.5 HG3 GLN 47 - HB THR 51 far 0 83 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 8225 from cnoeabs.peaks (1.37, 0.96, 19.03 ppm; 3.75 A): 2 out of 2 assignments used, quality = 0.95: HG2 ARG 49 + QG2 THR 51 OK 88 89 100 99 1.7-2.8 1.8/8226=60...(13) HB3 ARG 49 + QG2 THR 51 OK 62 71 90 97 3.4-4.2 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 2.7-4.1 3.0/8216=58, 1.8/8225=52...(11) HG3 LYS 48 - QG2 THR 51 far 0 71 0 - 5.7-8.2 HB2 LYS 114 - QG2 THR 51 far 0 73 0 - 6.8-7.8 Violated in 0 structures by 0.00 A. Peak 8227 from cnoeabs.peaks (1.92, 0.96, 19.03 ppm; 5.99 A increased from 5.04 A): 3 out of 5 assignments used, quality = 1.00: HB2 PRO 118 + QG2 THR 51 OK 99 100 100 99 4.5-6.0 11511/8216=73...(8) HG2 PRO 52 + QG2 THR 51 OK 92 92 100 100 5.9-6.2 2.3/8214=99, 1.8/8228=81...(6) HB3 PRO 52 + QG2 THR 51 OK 89 93 95 100 6.1-6.4 3.0/8214=94...(5) HB3 GLU 122 - QG2 THR 51 far 0 87 0 - 8.5-10.0 HB3 GLN 111 - QG2 THR 51 far 0 71 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 8228 from cnoeabs.peaks (2.11, 0.96, 19.03 ppm; 5.31 A): 2 out of 3 assignments used, quality = 0.89: HG3 PRO 118 + QG2 THR 51 OK 67 71 100 95 2.7-4.1 2.3/10461=48...(8) HG2 PRO 118 + QG2 THR 51 OK 67 71 100 94 3.8-4.9 2.3/10461=48...(12) HB VAL 53 - QG2 THR 51 far 0 93 0 - 6.4-7.5 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 5 assignments used, quality = 0.99: QE MET 46 + QG2 THR 51 OK 95 96 100 100 2.2-2.9 8223/2.1=72, 10700=72...(14) HG2 MET 46 + QG2 THR 51 OK 70 89 80 99 3.1-4.9 1.8/10462=64...(14) HB3 PRO 118 + QG2 THR 51 OK 29 95 35 86 4.2-5.8 1.8/10461=33...(9) HG2 GLN 47 - QG2 THR 51 far 0 83 0 - 6.1-7.9 HG3 GLN 47 - QG2 THR 51 far 0 83 0 - 6.3-7.0 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 4.6-5.0 1.8/9831=86, 8206/3.6=65...(12) HG3 MET 46 - HA2 GLY 50 far 0 83 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 8231 from cnoeabs.peaks (3.81, 3.26, 50.40 ppm; 4.31 A): 2 out of 2 assignments used, quality = 0.99: HA GLN 47 + HD2 PRO 52 OK 95 96 100 99 3.9-4.5 10674/3.0=65, 10673=64...(10) HA3 GLY 50 + HD2 PRO 52 OK 90 96 95 99 4.0-5.6 3.6/8206=61, ~9831=47...(9) Violated in 0 structures by 0.00 A. Peak 8232 from cnoeabs.peaks (0.96, 3.26, 50.40 ppm; 4.65 A increased from 4.37 A): 1 out of 1 assignment used, quality = 1.00: QG2 THR 51 + HD2 PRO 52 OK 100 100 100 100 4.5-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 8233 from cnoeabs.peaks (0.96, 3.54, 50.40 ppm; 4.42 A increased from 4.16 A): 1 out of 1 assignment used, quality = 1.00: QG2 THR 51 + HD3 PRO 52 OK 100 100 100 100 4.2-4.4 8214=95, 6489/8205=69...(13) Violated in 0 structures by 0.00 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 4.5-4.6 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 5.0-5.0 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 1.8-2.6 2.2/9808=63...(22) H PHE 67 - QG2 VAL 53 far 0 97 0 - 7.4-8.4 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 2 assignments used, quality = 0.99: QE TYR 115 + QG1 VAL 53 OK 99 100 100 100 1.9-3.5 9835=85, 9808/2.1=53...(16) QE TYR 115 - QG1 VAL 63 far 0 64 0 - 8.3-9.6 Violated in 2 structures by 0.01 A. Peak 8239 from cnoeabs.peaks (7.83, 0.91, 22.18 ppm; 4.02 A): 2 out of 8 assignments used, quality = 0.92: H ARG 55 + QG1 VAL 53 OK 78 95 100 83 3.0-4.3 10618=75, 4.5/10933=19...(6) H LEU 26 + QG1 VAL 63 OK 63 65 100 97 3.3-4.2 10866/2.1=74, 10867=34...(13) H TYR 27 - QG1 VAL 63 far 0 63 0 - 5.7-6.3 H TRP 17 - QG1 VAL 63 far 0 59 0 - 6.2-10.7 H SER 44 - QG1 VAL 53 far 0 97 0 - 6.5-7.2 H LEU 26 - QG1 VAL 53 far 0 100 0 - 7.4-8.6 H TYR 27 - QG1 VAL 53 far 0 99 0 - 8.6-9.6 H TYR 119 - QG1 VAL 53 far 0 63 0 - 9.5-10.2 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 3.4-4.0 3.3/10699=100...(25) HD2 ARG 55 - QG2 VAL 53 far 10 99 10 - 5.8-10.2 HD3 ARG 55 - QG2 VAL 53 far 5 100 5 - 4.9-10.5 HB3 TYR 117 - QG2 VAL 53 far 0 57 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 8241 from cnoeabs.peaks (2.69, 1.05, 21.00 ppm; 4.28 A): 3 out of 4 assignments used, quality = 0.96: HB3 TYR 115 + QG2 VAL 53 OK 84 99 85 100 2.2-4.7 2.5/8236=81, 4.5/9808=51...(18) HB2 PHE 43 + QG2 VAL 53 OK 58 97 60 99 3.7-5.3 2.7/10633=76...(11) HB3 MET 46 + QG2 VAL 53 OK 40 73 55 100 3.8-4.7 4.2/10699=65...(16) HB3 GLU 120 - QG2 VAL 53 far 0 60 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 8243 from cnoeabs.peaks (2.74, 4.08, 62.40 ppm; 6.80 A): 6 out of 8 assignments used, quality = 1.00: HB3 PHE 43 + HA VAL 53 OK 100 100 100 100 4.9-5.9 10932/3.2=91, ~10633=81...(14) HB2 ASN 54 + HA VAL 53 OK 82 100 100 82 4.5-5.8 ~10933=79, 10446/9845=7...(5) HB3 MET 46 + HA VAL 53 OK 46 71 65 100 5.4-7.7 4.2/10485=92, ~10707=70...(24) HB3 PHE 43 + HA PRO 52 OK 43 53 100 81 4.5-4.9 8244/3.6=70...(5) HB3 MET 46 + HA PRO 52 OK 29 31 100 93 3.3-5.9 ~10715=67, 4.2/10694=44...(7) HE2 LYS 114 + HA VAL 53 OK 27 95 35 83 6.5-8.6 8140/9832=82 HB2 ASN 54 - HA PRO 52 poor 16 52 30 - 6.3-8.5 HE2 LYS 114 - HA PRO 52 far 0 46 0 - 9.5-11.8 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 5 assignments used, quality = 0.99: QE MET 46 + QG2 VAL 53 OK 96 96 100 100 1.8-2.0 10699=93, 10493/2.1=44...(25) HG2 MET 46 + QG2 VAL 53 OK 87 89 100 98 2.3-3.1 3.3/10699=53, 10707=32...(25) HG2 GLN 47 - QG2 VAL 53 far 0 83 0 - 7.0-8.7 HG3 GLN 47 - QG2 VAL 53 far 0 83 0 - 7.2-8.7 HB3 PRO 118 - QG2 VAL 53 far 0 95 0 - 8.7-9.3 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 2 assignments used, quality = 1.00: H ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.4-3.8 4.0=100 H TRP 17 - HB3 ARG 55 far 0 100 0 - 8.4-14.0 Violated in 0 structures by 0.00 A. Peak 8249 from cnoeabs.peaks (0.89, 1.77, 32.59 ppm; 4.84 A): 0 out of 3 assignments used, quality = 0.00: QG1 VAL 53 - HB3 ARG 55 far 0 87 0 - 5.2-6.3 QG2 ILE 56 - HB3 ARG 55 far 0 78 0 - 5.5-6.9 QG1 VAL 63 - HB3 ARG 55 far 0 85 0 - 8.5-10.4 Violated in 20 structures by 0.45 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 3.8-4.2 4.8=97, 8253/3.2=65...(30) HD3 PRO 57 + HB ILE 56 OK 100 100 100 100 4.8-5.0 4.8=97, ~11020=59...(32) 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 1.8-1.9 4.2=51, 2.3/11020=46...(22) HD3 PRO 57 + QG2 ILE 56 OK 98 100 100 98 3.2-3.4 4.2=51, 2.3/11020=46...(24) HD2 PRO 57 - QG2 ILE 101 far 0 49 0 - 9.9-11.0 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 4.0-4.5 8253/2.1=99, ~11020=83...(27) HD2 PRO 57 + HG12 ILE 56 OK 92 92 100 100 3.0-5.2 8253/2.1=99, ~11020=83...(26) HD3 PRO 57 + HG13 ILE 56 OK 87 87 100 100 4.6-5.2 ~8253=93, ~11020=83...(30) HD3 PRO 57 + HG12 ILE 56 OK 87 87 100 100 4.2-5.8 ~8253=93, ~11020=83...(29) Violated in 0 structures by 0.00 A. Peak 8253 from cnoeabs.peaks (3.35, 0.60, 11.24 ppm; 4.58 A increased from 4.31 A): 1 out of 2 assignments used, quality = 0.98: HD2 PRO 57 + QD1 ILE 56 OK 98 98 100 100 4.1-4.4 4.2/1463=73, 3.8/1479=62...(33) HD3 PRO 57 - QD1 ILE 56 far 0 96 0 - 5.1-5.5 Violated in 0 structures by 0.00 A. Peak 8254 from cnoeabs.peaks (2.16, 0.60, 11.24 ppm; 5.98 A increased from 5.03 A): 1 out of 3 assignments used, quality = 0.89: HB2 GLN 25 + QD1 ILE 56 OK 89 100 100 89 4.3-6.1 4.6/10868=70...(4) HG LEU 29 - QD1 ILE 56 far 5 99 5 - 6.1-6.8 HB3 PRO 57 - QD1 ILE 56 far 0 85 0 - 7.2-7.4 Violated in 1 structures by 0.00 A. Peak 8255 from cnoeabs.peaks (1.19, 3.34, 49.96 ppm; 6.80 A): 6 out of 8 assignments used, quality = 1.00: QD1 LEU 26 + HD3 PRO 57 OK 99 99 100 100 5.5-6.9 ~10566=83, 10584/4.8=80...(12) QD1 LEU 26 + HD2 PRO 57 OK 98 98 100 100 4.3-5.7 2.1/10566=83...(12) HG13 ILE 56 + HD3 PRO 57 OK 93 93 100 100 4.6-5.2 ~8253=93, ~11020=83...(30) HG13 ILE 56 + HD2 PRO 57 OK 92 92 100 100 4.0-4.5 2.1/8253=93, ~11020=83...(27) HG12 ILE 56 + HD3 PRO 57 OK 92 92 100 100 4.2-5.8 ~8253=93, ~11020=83...(29) HG12 ILE 56 + HD2 PRO 57 OK 91 91 100 100 3.0-5.2 2.1/8253=93, ~11020=83...(26) QD1 LEU 69 - HD2 PRO 57 far 0 82 0 - 7.3-7.9 QD1 LEU 69 - HD3 PRO 57 far 0 83 0 - 8.1-8.6 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 9 assignments used, quality = 1.00: QG2 ILE 56 + HD3 PRO 57 OK 95 96 100 100 3.2-3.4 4.2=67, 11009/2.3=51...(24) QG2 ILE 56 + HD2 PRO 57 OK 94 95 100 100 1.8-1.9 4.2=67, 11009/2.3=51...(21) QD1 LEU 64 - HD2 PRO 57 far 0 99 0 - 5.2-5.8 QD1 LEU 64 - HD3 PRO 57 far 0 99 0 - 6.3-6.7 QD1 LEU 97 - HD2 PRO 57 far 0 64 0 - 7.3-8.6 QD2 LEU 97 - HD2 PRO 57 far 0 98 0 - 8.1-8.6 QD1 LEU 97 - HD3 PRO 57 far 0 65 0 - 8.2-9.4 QD2 LEU 97 - HD3 PRO 57 far 0 99 0 - 9.2-9.8 QG2 ILE 101 - HD2 PRO 57 far 0 59 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 8257 from cnoeabs.peaks (0.60, 3.34, 49.96 ppm; 4.39 A): 3 out of 6 assignments used, quality = 1.00: QD1 ILE 56 + HD2 PRO 57 OK 100 100 100 100 4.1-4.4 8253=82, 1463/4.2=68...(33) QD1 LEU 66 + HD2 PRO 57 OK 70 72 100 97 3.6-4.2 10423/2.3=63...(11) QD1 LEU 66 + HD3 PRO 57 OK 61 73 85 98 4.3-4.8 10423/2.3=63, ~8402=48...(13) QD1 ILE 56 - HD3 PRO 57 far 0 100 0 - 5.1-5.5 QG2 ILE 58 - HD2 PRO 57 far 0 77 0 - 6.9-7.2 QG2 ILE 58 - HD3 PRO 57 far 0 78 0 - 7.6-7.8 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 0 100 0 - 7.4-8.2 HE3 LYS 114 - QD1 ILE 56 far 0 99 0 - 8.4-11.5 HB2 ASP 40 - QD1 ILE 56 far 0 100 0 - 8.5-10.0 Violated in 20 structures by 0.80 A. Peak 8260 from cnoeabs.peaks (6.72, 0.60, 11.24 ppm; 4.34 A increased from 3.86 A): 1 out of 2 assignments used, quality = 0.82: HZ PHE 43 + QD1 ILE 56 OK 82 100 100 82 3.4-4.2 10883/10595=48...(6) QE TYR 27 - QD1 ILE 56 far 0 73 0 - 5.2-7.1 Violated in 0 structures by 0.00 A. Peak 8261 from cnoeabs.peaks (6.96, 0.60, 11.24 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.71: * QD PHE 23 + QD1 ILE 56 OK 71 78 100 90 2.4-3.4 10555/10595=44...(10) QD PHE 38 - QD1 ILE 56 far 0 100 0 - 7.6-8.6 Violated in 0 structures by 0.00 A. Peak 8262 from cnoeabs.peaks (1.19, 1.65, 31.87 ppm; 5.83 A): 1 out of 9 assignments used, quality = 0.54: HB2 LEU 72 + HB VAL 71 OK 54 54 100 100 5.5-5.6 3.4/6741=83, ~9901=80...(27) QD1 LEU 69 - HB VAL 71 far 0 54 0 - 6.3-6.5 HG12 ILE 56 - HB2 PRO 57 far 0 90 0 - 6.9-8.4 QD1 LEU 69 - HB2 PRO 57 far 0 85 0 - 7.0-7.4 QD1 LEU 26 - HB2 PRO 57 far 0 99 0 - 7.4-8.8 HG13 ILE 56 - HB2 PRO 57 far 0 92 0 - 7.8-8.1 HG2 LYS 76 - HB VAL 71 far 0 51 0 - 8.0-8.3 HB3 LEU 108 - HB2 PRO 57 far 0 100 0 - 8.8-9.3 QD1 LEU 26 - HB VAL 71 far 0 70 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 8263 from cnoeabs.peaks (0.88, 1.65, 31.87 ppm; 4.76 A increased from 4.48 A): 1 out of 9 assignments used, quality = 0.90: QG2 ILE 56 + HB2 PRO 57 OK 90 90 100 100 4.3-4.6 11020/2.3=81...(17) QD1 LEU 64 - HB2 PRO 57 far 4 78 5 - 5.0-5.8 QD1 LEU 97 - HB2 PRO 57 far 0 100 0 - 5.8-7.0 QG2 ILE 101 - HB2 PRO 57 far 0 100 0 - 6.8-7.9 QD1 ILE 101 - HB2 PRO 57 far 0 100 0 - 7.2-8.2 QG1 VAL 53 - HB2 PRO 57 far 0 73 0 - 7.5-8.6 QD1 LEU 64 - HB VAL 71 far 0 49 0 - 7.6-8.3 QG1 VAL 63 - HB2 PRO 57 far 0 71 0 - 7.7-8.1 QD1 LEU 97 - HB VAL 71 far 0 72 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 8264 from cnoeabs.peaks (0.90, 2.18, 31.87 ppm; 6.34 A): 2 out of 9 assignments used, quality = 0.83: HB2 LEU 64 + HB3 PRO 57 OK 73 81 90 100 4.9-7.0 3.1/8265=89, ~10424=84...(30) QG1 VAL 53 + HB2 MET 46 OK 39 86 45 100 5.7-7.3 10493/1084=88, ~10497=83...(20) QG2 VAL 63 - HB3 PRO 57 far 6 60 10 - 6.5-7.1 QG1 VAL 53 - HB3 PRO 57 far 0 99 0 - 6.7-8.0 HB3 LEU 42 - HB2 MET 46 far 0 48 0 - 6.9-8.4 QD1 LEU 97 - HB3 PRO 57 far 0 89 0 - 7.2-8.4 QG2 ILE 101 - HB3 PRO 57 far 0 92 0 - 7.9-9.0 QG1 VAL 63 - HB3 PRO 57 far 0 98 0 - 8.6-8.9 QD1 ILE 101 - HB3 PRO 57 far 0 96 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 8265 from cnoeabs.peaks (0.60, 2.18, 31.87 ppm; 5.30 A): 1 out of 7 assignments used, quality = 0.68: QD2 LEU 64 + HB3 PRO 57 OK 68 68 100 100 3.8-4.2 8268/2.3=92...(26) QD1 LEU 66 - HB3 PRO 57 far 3 60 5 - 5.6-6.3 QG2 ILE 58 - HB3 PRO 57 far 0 65 0 - 7.0-7.1 QD1 ILE 56 - HB3 PRO 57 far 0 99 0 - 7.2-7.4 QD1 LEU 66 - HB2 MET 46 far 0 48 0 - 7.5-8.8 QD1 ILE 56 - HB2 MET 46 far 0 86 0 - 9.5-11.7 QD2 LEU 79 - HB2 MET 46 far 0 79 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 8266 from cnoeabs.peaks (1.05, 2.18, 31.87 ppm; 6.80 A): 1 out of 7 assignments used, quality = 0.86: QG2 VAL 53 + HB2 MET 46 OK 86 86 100 100 3.2-4.7 10497/1.8=100...(16) QG2 THR 110 - HB3 PRO 57 lone 13 92 90 16 6.4-7.1 4.4/10587=14 HG3 LYS 114 - HB3 PRO 57 far 0 99 0 - 7.4-9.0 QG2 VAL 53 - HB3 PRO 57 far 0 99 0 - 7.6-8.7 QD2 LEU 26 - HB3 PRO 57 far 0 60 0 - 7.9-8.6 HB2 LEU 116 - HB2 MET 46 far 0 84 0 - 8.5-10.9 HG3 LYS 114 - HB2 MET 46 far 0 87 0 - 9.1-11.7 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 2.4-2.8 11011=98, 11012/1.8=71...(24) QD2 LEU 39 - HG2 PRO 57 far 0 60 0 - 8.1-9.4 QD2 LEU 79 - HG2 PRO 57 far 0 85 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 8268 from cnoeabs.peaks (0.61, 1.52, 27.60 ppm; 4.24 A): 1 out of 4 assignments used, quality = 0.81: QD2 LEU 64 + HG3 PRO 57 OK 81 81 100 100 1.9-2.2 2.1/10628=80, 11012=71...(24) QD1 ILE 56 - HG3 PRO 57 far 0 95 0 - 5.7-6.0 QG1 VAL 71 - HD2 LYS 76 far 0 42 0 - 6.9-7.5 QD1 LEU 126 - HD2 LYS 76 far 0 44 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 8270 from cnoeabs.peaks (0.89, 4.43, 58.05 ppm; 4.53 A increased from 4.27 A): 2 out of 8 assignments used, quality = 0.95: QG1 VAL 63 + HA ILE 58 OK 83 83 100 100 4.5-4.7 3.2/10955=78...(19) QG2 ILE 56 + HA ILE 58 OK 70 81 100 87 3.5-4.5 10135/1586=55...(10) QD1 LEU 97 - HA ILE 58 far 0 99 0 - 5.7-7.1 QD1 LEU 64 - HA ILE 58 far 0 65 0 - 5.8-6.6 QD1 ILE 101 - HA ILE 58 far 0 100 0 - 6.7-8.0 QG2 ILE 101 - HA ILE 58 far 0 100 0 - 7.4-8.2 QD2 LEU 29 - HA ILE 58 far 0 63 0 - 7.6-8.1 QG1 VAL 53 - HA ILE 58 far 0 85 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 8271 from cnoeabs.peaks (0.88, 1.70, 39.04 ppm; 6.35 A increased from 5.08 A): 2 out of 7 assignments used, quality = 0.97: QG2 ILE 56 + HB ILE 58 OK 90 90 100 99 5.2-6.4 10135/3.2=89...(7) QG1 VAL 63 + HB ILE 58 OK 71 71 100 100 5.9-6.4 8272/2.1=100...(32) QD1 ILE 101 - HB ILE 58 far 0 100 0 - 7.7-8.9 QD1 LEU 97 - HB ILE 58 far 0 100 0 - 7.7-8.9 QG2 ILE 101 - HB ILE 58 far 0 100 0 - 7.8-8.5 QD1 LEU 64 - HB ILE 58 far 0 78 0 - 8.2-8.9 QG1 VAL 53 - HB ILE 58 far 0 73 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 8272 from cnoeabs.peaks (0.89, 0.58, 16.80 ppm; 4.08 A increased from 3.44 A): 1 out of 8 assignments used, quality = 0.93: QG1 VAL 63 + QG2 ILE 58 OK 93 93 100 100 3.4-4.0 8350/3.1=68, 3.2/8281=64...(37) QG2 ILE 56 - QG2 ILE 58 far 0 65 0 - 4.5-5.5 HB2 LEU 64 - QG2 ILE 58 far 0 68 0 - 5.7-6.6 QD1 LEU 97 - QG2 ILE 58 far 0 96 0 - 5.9-6.9 QD1 ILE 101 - QG2 ILE 58 far 0 99 0 - 5.9-6.9 QG2 ILE 101 - QG2 ILE 58 far 0 97 0 - 6.6-7.0 QD2 LEU 29 - QG2 ILE 58 far 0 78 0 - 7.2-7.8 QG1 VAL 53 - QG2 ILE 58 far 0 95 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 8273 from cnoeabs.peaks (1.93, 0.58, 16.80 ppm; 4.60 A increased from 3.87 A): 3 out of 8 assignments used, quality = 0.99: HB2 GLN 62 + QG2 ILE 58 OK 96 99 100 97 4.2-4.5 4.0/8294=69, 8347=61...(7) HB2 LYS 61 + QG2 ILE 58 OK 76 76 100 100 3.9-4.5 3.0/8279=88, 3.8/8295=74...(11) HB2 MET 59 + QG2 ILE 58 OK 31 92 35 97 4.8-5.6 3.0/8293=73, 3.9/1568=71...(6) HB ILE 56 - QG2 ILE 58 far 0 81 0 - 5.4-6.3 HG2 PRO 12 - QG2 ILE 58 far 0 99 0 - 6.2-9.4 HG3 PRO 12 - QG2 ILE 58 far 0 97 0 - 6.7-10.6 HB3 MET 11 - QG2 ILE 58 far 0 63 0 - 8.7-11.3 HB3 PRO 98 - QG2 ILE 58 far 0 89 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 8275 from cnoeabs.peaks (2.07, 0.58, 16.80 ppm; 4.71 A increased from 4.19 A): 2 out of 6 assignments used, quality = 1.00: HB3 LYS 61 + QG2 ILE 58 OK 99 99 100 100 4.0-4.9 3.0/8279=90, 8332=89...(10) HB3 GLN 62 + QG2 ILE 58 OK 96 100 100 96 4.4-4.7 4.0/8294=72, 1.8/8347=62...(4) HB3 GLN 25 - QG2 ILE 58 far 0 60 0 - 6.8-7.6 HG3 PRO 98 - QG2 ILE 58 far 0 98 0 - 7.7-8.6 HG2 PRO 98 - QG2 ILE 58 far 0 81 0 - 8.0-9.0 HB2 LEU 26 - QG2 ILE 58 far 0 99 0 - 9.5-10.7 Violated in 0 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 = 0.98: HA LYS 61 + QG2 ILE 58 OK 98 100 100 98 2.2-2.7 8330=77, 3.0/8295=48...(11) HD3 PRO 12 - QG2 ILE 58 far 0 71 0 - 8.3-11.1 Violated in 0 structures by 0.00 A. Peak 8280 from cnoeabs.peaks (3.76, 0.58, 16.80 ppm; 4.37 A increased from 4.12 A): 2 out of 2 assignments used, quality = 0.96: HA3 GLY 15 + QG2 ILE 58 OK 89 97 100 91 1.9-4.5 8285/3.1=29, 8025/3.2=21...(16) HA2 GLY 15 + QG2 ILE 58 OK 62 97 70 92 2.0-5.7 ~8285=25, 8285/3.1=25...(16) Violated in 0 structures by 0.00 A. Peak 8281 from cnoeabs.peaks (4.01, 0.58, 16.80 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.92: HA VAL 63 + QG2 ILE 58 OK 92 92 100 100 2.5-3.2 10955/1562=59...(30) HB THR 107 - QG2 ILE 58 far 0 99 0 - 8.9-9.5 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 4.5-4.8 8284/3.2=89, 8364/3.0=88...(29) HB THR 107 - HB ILE 58 far 0 90 0 - 10.0-10.6 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 1.9-2.1 1803/8351=51...(18) HA GLN 25 - QD1 ILE 58 far 0 92 0 - 7.6-8.1 HB THR 107 - QD1 ILE 58 far 0 97 0 - 9.7-10.4 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: HA3 GLY 15 + QD1 ILE 58 OK 93 96 100 97 2.1-4.3 8026=37, 8280/3.1=37...(17) HA2 GLY 15 + QD1 ILE 58 OK 65 97 70 96 3.0-5.4 1.8/8026=34, ~8280=26...(17) HA LEU 108 - QD1 ILE 58 far 0 87 0 - 9.8-10.4 Violated in 0 structures by 0.00 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 5.0-5.5 8330/3.1=91...(13) HD2 PRO 12 - QD1 ILE 58 far 0 63 0 - 8.9-12.3 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 lone 5 96 35 15 2.5-9.0 4.2/10579=14 HE2 LYS 61 - QD1 ILE 58 far 0 100 0 - 7.1-10.2 HE3 LYS 61 - QD1 ILE 58 far 0 100 0 - 8.1-10.5 HB2 TYR 115 - QD1 ILE 58 far 0 93 0 - 9.9-10.8 Violated in 15 structures by 1.28 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 - 8.4-9.1 HE3 LYS 114 - QD1 ILE 58 far 0 89 0 - 9.3-12.5 HB3 ASN 54 - QD1 ILE 58 far 0 63 0 - 9.5-10.3 Violated in 20 structures by 2.69 A. Peak 8290 from cnoeabs.peaks (2.10, 0.56, 11.03 ppm; 4.56 A): 0 out of 5 assignments used, quality = 0.00: HB3 GLN 62 - QD1 ILE 58 far 0 57 0 - 5.2-6.1 HB3 GLN 25 - QD1 ILE 58 far 0 100 0 - 5.5-6.1 HB3 LYS 61 - QD1 ILE 58 far 0 71 0 - 6.6-7.5 HB2 LEU 26 - QD1 ILE 58 far 0 68 0 - 7.2-8.5 HB VAL 53 - QD1 ILE 58 far 0 100 0 - 10.0-10.9 Violated in 20 structures by 0.22 A. Peak 8292 from cnoeabs.peaks (0.91, 0.56, 11.03 ppm; 3.15 A increased from 2.80 A): 2 out of 8 assignments used, quality = 1.00: QG1 VAL 63 + QD1 ILE 58 OK 100 100 100 100 2.7-3.1 8350=92, 2.1/8351=62...(23) QG2 VAL 63 + QD1 ILE 58 OK 86 87 100 100 2.9-3.4 8351=75, 2.1/8350=60...(22) HB2 LEU 64 - QD1 ILE 58 far 0 97 0 - 5.1-6.6 QD2 LEU 29 - QD1 ILE 58 far 0 99 0 - 6.3-6.9 QD1 LEU 97 - QD1 ILE 58 far 0 63 0 - 6.4-7.6 QG1 VAL 53 - QD1 ILE 58 far 0 100 0 - 6.7-7.5 QD1 ILE 101 - QD1 ILE 58 far 0 76 0 - 7.4-8.4 QG2 ILE 101 - QD1 ILE 58 far 0 68 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 8293 from cnoeabs.peaks (4.54, 0.58, 16.80 ppm; 4.08 A increased from 3.84 A): 1 out of 3 assignments used, quality = 0.88: HA MET 59 + QG2 ILE 58 OK 88 89 100 100 3.9-4.1 3.0/1568=74, 8302=52...(16) HA HIS 14 - QG2 ILE 58 poor 17 68 25 - 3.3-6.8 HA LEU 97 - QG2 ILE 58 far 0 98 0 - 7.5-8.2 Violated in 2 structures by 0.00 A. Peak 8294 from cnoeabs.peaks (7.72, 0.58, 16.80 ppm; 3.36 A): 1 out of 1 assignment used, quality = 0.97: H GLN 62 + QG2 ILE 58 OK 97 98 100 99 2.2-2.6 8337=77, 3.3/8295=49...(17) 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 1 assignment used, quality = 1.00: H LYS 61 + QG2 ILE 58 OK 100 100 100 100 2.6-3.3 8322=84, 3.0/8279=53...(20) Violated in 2 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 90 90 100 100 2.2-3.6 10109=76, 2.1/10108=58...(22) QD2 LEU 97 + HB2 MET 59 OK 86 87 100 99 2.8-3.8 8378/3.0=69...(16) QD1 LEU 64 + HB2 MET 59 OK 74 100 80 92 3.7-5.5 10130/1607=43, ~10988=33...(16) QD1 ILE 101 + HB2 MET 59 OK 62 81 80 96 2.6-4.8 8319/4.8=45, ~10140=24...(23) QG2 ILE 101 - HB2 MET 59 far 9 87 10 - 2.9-5.9 QG2 ILE 56 - HB2 MET 59 far 0 100 0 - 5.6-8.3 Violated in 0 structures by 0.00 A. Peak 8300 from cnoeabs.peaks (0.85, 1.78, 35.50 ppm; 4.34 A): 3 out of 5 assignments used, quality = 0.92: QD1 LEU 97 + HB3 MET 59 OK 65 65 100 99 2.3-4.1 10109/1.8=46, ~8378=45...(21) QD1 LEU 64 + HB3 MET 59 OK 61 99 65 94 4.1-5.6 10130/4.2=59...(13) QD2 LEU 97 + HB3 MET 59 OK 44 99 45 100 2.5-4.8 8378/3.0=73...(15) QG2 ILE 101 - HB3 MET 59 poor 15 60 25 - 2.7-4.9 QG2 ILE 56 - HB3 MET 59 far 0 96 0 - 6.1-7.8 Violated in 0 structures by 0.00 A. Peak 8301 from cnoeabs.peaks (0.91, 4.56, 54.90 ppm; 4.52 A): 2 out of 10 assignments used, quality = 0.82: QD1 ILE 101 + HA MET 59 OK 60 71 90 95 3.9-5.0 3.1/10140=61...(15) QG2 ILE 101 + HA MET 59 OK 54 63 100 86 3.9-4.6 10140=48, 3.2/9865=24...(15) HB2 LEU 64 - HA MET 59 far 5 99 5 - 4.8-6.2 QD2 LEU 29 - HA GLU 28 far 0 52 0 - 5.2-5.5 QG2 VAL 63 - HA MET 59 far 0 90 0 - 7.1-7.5 QG1 VAL 63 - HA MET 59 far 0 100 0 - 7.5-7.7 QG1 VAL 63 - HA GLU 28 far 0 52 0 - 8.3-8.7 QG2 VAL 63 - HA GLU 28 far 0 42 0 - 8.6-9.1 HB2 LEU 108 - HA MET 59 far 0 87 0 - 9.5-10.6 QD2 LEU 29 - HA MET 59 far 0 100 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 8304 from cnoeabs.peaks (0.86, 2.35, 32.00 ppm; 4.18 A increased from 3.71 A): 1 out of 4 assignments used, quality = 0.68: QD1 ILE 101 + HB2 PRO 98 OK 68 68 100 100 3.7-4.5 9142/2.3=62, 2.1/9141=57...(31) QG2 ILE 101 - HB2 PRO 98 far 0 76 0 - 5.8-6.5 QD2 LEU 97 - HB2 PRO 98 far 0 95 0 - 6.5-6.8 QD1 LEU 97 - HB2 PRO 98 far 0 81 0 - 6.6-7.3 Violated in 2 structures by 0.01 A. Peak 8305 from cnoeabs.peaks (1.24, 2.35, 32.00 ppm; 4.37 A): 1 out of 7 assignments used, quality = 0.86: QG2 THR 99 + HB2 PRO 98 OK 86 87 100 99 4.1-4.4 9156/2.3=67, 9151=58...(10) HG12 ILE 101 - HB2 PRO 98 far 0 97 0 - 4.9-5.9 HB3 LEU 97 - HB2 PRO 98 far 0 90 0 - 6.1-6.6 HG3 LYS 61 - HB2 PRO 98 far 0 87 0 - 7.6-11.0 HG2 LYS 61 - HB2 PRO 98 far 0 73 0 - 7.7-10.3 QG2 THR 102 - HB2 PRO 98 far 0 65 0 - 8.3-9.8 QG2 THR 107 - HB2 PRO 98 far 0 81 0 - 10.0-10.6 Violated in 0 structures by 0.00 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, 10411/2.1=50...(10) HA LEU 97 - HA ALA 60 far 0 97 0 - 5.9-6.8 HA PRO 98 - HA ALA 60 far 0 92 0 - 7.7-8.3 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 1 assignment used, quality = 0.87: HA LYS 61 + HA ALA 60 OK 87 87 100 100 4.7-4.8 4.8=100 Violated in 0 structures by 0.00 A. Peak 8311 from cnoeabs.peaks (4.55, 1.34, 16.46 ppm; 3.97 A): 2 out of 3 assignments used, quality = 1.00: HA LEU 97 + QB ALA 60 OK 99 100 100 100 3.0-3.6 3217/11586=71...(13) HA MET 59 + QB ALA 60 OK 97 100 100 97 4.0-4.1 8309/2.1=58, 8314/3.7=37...(12) HA PRO 98 - QB ALA 60 far 0 99 0 - 4.9-5.4 Violated in 0 structures by 0.00 A. Peak 8312 from cnoeabs.peaks (3.63, 1.34, 16.46 ppm; 5.23 A increased from 4.65 A): 1 out of 2 assignments used, quality = 0.96: HA LYS 61 + QB ALA 60 OK 96 96 100 100 5.0-5.1 10527=92, 3.5/8315=76...(8) HA THR 92 - QB ALA 60 far 0 78 0 - 6.8-7.2 Violated in 0 structures by 0.00 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 1.9-2.5 9145=95, 2.3/8327=82...(14) 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 = 0.90: H GLN 62 + QB ALA 60 OK 90 98 100 91 3.3-3.7 8294/8320=46...(8) H SER 100 - QB ALA 60 far 0 99 0 - 4.7-6.3 H PHE 106 - QB ALA 60 far 0 73 0 - 9.6-10.5 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 = 0.95: HG12 ILE 101 + HA ALA 60 OK 95 96 100 100 3.0-3.7 ~8319=76, ~10177=76...(12) QG2 THR 107 - HA ALA 60 far 0 100 0 - 7.1-7.9 Violated in 0 structures by 0.00 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 3.7-4.5 10177/2.1=99...(11) QG2 ILE 101 + HA ALA 60 OK 89 100 90 99 4.2-4.8 3340/8316=63, ~8319=51...(13) QD1 LEU 97 - HA ALA 60 far 0 99 0 - 6.0-6.6 QD1 LEU 64 - HA ALA 60 far 0 65 0 - 8.5-9.5 QG1 VAL 63 - HA ALA 60 far 0 83 0 - 8.7-9.0 QG2 ILE 56 - HA ALA 60 far 0 81 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 8318 from cnoeabs.peaks (0.58, 3.96, 53.08 ppm; 5.51 A increased from 4.64 A): 1 out of 2 assignments used, quality = 1.00: QG2 ILE 58 + HA ALA 60 OK 100 100 100 100 5.0-5.6 8295/1644=94...(11) QD1 ILE 58 - HA ALA 60 far 0 85 0 - 7.7-8.2 Violated in 1 structures by 0.00 A. Peak 8319 from cnoeabs.peaks (0.87, 1.34, 16.46 ppm; 2.95 A): 2 out of 6 assignments used, quality = 0.95: QD1 ILE 101 + QB ALA 60 OK 90 92 100 98 1.8-2.5 10177=65, 9180/8327=33...(24) QD2 LEU 97 + QB ALA 60 OK 49 73 75 89 2.9-3.3 11006=41, 2.1/11585=32...(13) QD1 LEU 97 - QB ALA 60 far 0 97 0 - 3.6-4.2 QG2 ILE 101 - QB ALA 60 far 0 96 0 - 3.7-4.3 QD1 LEU 64 - QB ALA 60 far 0 97 0 - 6.0-7.0 QG2 ILE 56 - QB ALA 60 far 0 100 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 8320 from cnoeabs.peaks (0.58, 1.34, 16.46 ppm; 5.09 A increased from 4.79 A): 1 out of 4 assignments used, quality = 1.00: QG2 ILE 58 + QB ALA 60 OK 100 100 100 100 4.7-5.0 8295/3.7=85...(9) QD1 ILE 58 - QB ALA 60 far 0 71 0 - 6.6-6.9 QD1 LEU 66 - QB ALA 60 far 0 99 0 - 9.4-10.1 QD1 ILE 56 - QB ALA 60 far 0 93 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 8323 from cnoeabs.peaks (1.95, 3.96, 53.08 ppm; 6.69 A): 3 out of 5 assignments used, quality = 1.00: HB2 LYS 61 + HA ALA 60 OK 99 99 100 100 3.8-5.6 3.8/1644=99, ~8312=73...(11) HB3 PRO 98 + HA ALA 60 OK 70 100 70 100 5.9-7.2 ~8327=97, ~10529=92...(16) HB2 GLN 62 + HA ALA 60 OK 61 71 100 87 5.2-6.3 ~9852=44, ~9828=42...(4) HB3 MET 11 - HA ALA 60 far 0 97 0 - 9.1-14.2 HG2 PRO 12 - HA ALA 60 far 0 71 0 - 9.3-12.6 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 4.0-5.0 8327/2.1=76, ~9145=75...(19) HG3 PRO 98 + HA ALA 60 OK 99 99 100 100 3.7-4.9 ~8327=87, ~9145=75...(20) HB3 LYS 61 + HA ALA 60 OK 73 73 100 100 3.9-5.4 3.8/1644=86, 1.8/8323=75...(12) HB3 GLN 62 - HA ALA 60 far 0 85 0 - 6.5-7.5 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 = 0.99: HB2 LEU 97 + QB ALA 60 OK 99 100 100 99 3.1-3.5 3.1/11586=68...(13) HD3 LYS 61 - QB ALA 60 far 9 95 10 - 3.3-6.4 HD2 LYS 61 - QB ALA 60 far 5 95 5 - 3.2-6.2 HB3 LEU 64 - QB ALA 60 far 0 97 0 - 6.6-8.4 HG LEU 108 - QB ALA 60 far 0 100 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 8326 from cnoeabs.peaks (1.94, 1.34, 16.46 ppm; 4.30 A increased from 3.82 A): 3 out of 7 assignments used, quality = 0.99: HB3 PRO 98 + QB ALA 60 OK 89 99 90 100 3.7-4.7 2.3/8327=87...(8) HB2 GLN 62 + QB ALA 60 OK 70 85 100 83 3.2-4.2 4.0/8315=50, 2.9/9852=32...(5) HB2 MET 59 + QB ALA 60 OK 67 68 100 98 3.4-4.6 4.8=70, 3.0/10411=42...(10) HB2 LYS 61 - QB ALA 60 far 5 96 5 - 4.1-5.6 HG2 PRO 12 - QB ALA 60 far 0 85 0 - 7.8-11.0 HB3 MET 11 - QB ALA 60 far 0 89 0 - 8.3-12.7 HG3 PRO 12 - QB ALA 60 far 0 78 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 8327 from cnoeabs.peaks (2.06, 1.34, 16.46 ppm; 3.53 A): 2 out of 4 assignments used, quality = 1.00: HG3 PRO 98 + QB ALA 60 OK 97 100 100 97 1.9-2.9 2.3/9145=55...(13) HG2 PRO 98 + QB ALA 60 OK 90 92 100 98 2.0-2.8 2.3/9145=55...(14) HB3 LYS 61 - QB ALA 60 far 0 95 0 - 4.1-5.4 HB3 GLN 62 - QB ALA 60 far 0 99 0 - 4.5-5.2 Violated in 0 structures by 0.00 A. Peak 8328 from cnoeabs.peaks (2.36, 1.34, 16.46 ppm; 4.53 A increased from 3.81 A): 3 out of 6 assignments used, quality = 0.99: HB2 PRO 98 + QB ALA 60 OK 95 95 100 100 4.0-4.6 2.3/8327=92, 10529=89...(10) HG2 MET 59 + QB ALA 60 OK 55 76 75 97 2.5-5.7 1.8/10413=43...(10) HG3 MET 59 + QB ALA 60 OK 47 65 75 96 2.7-5.4 1.8/10413=44...(10) HG2 GLN 25 - QB ALA 60 far 0 65 0 - 7.9-9.3 HG3 MET 11 - QB ALA 60 far 0 92 0 - 8.1-12.8 HB ILE 91 - QB ALA 60 far 0 65 0 - 9.8-10.3 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 3 assignments used, quality = 1.00: QG2 ILE 58 + HA LYS 61 OK 100 100 100 100 2.2-2.7 8279=100, 8295/3.0=57...(11) QD1 ILE 58 - HA LYS 61 far 0 85 0 - 5.0-5.5 QD1 ILE 56 - HA LYS 61 far 0 83 0 - 10.0-10.7 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 3.9-4.5 8332/1.8=87, 8330/3.0=83...(11) Violated in 0 structures by 0.00 A. Peak 8332 from cnoeabs.peaks (0.59, 2.07, 30.27 ppm; 4.80 A): 1 out of 3 assignments used, quality = 0.97: QG2 ILE 58 + HB3 LYS 61 OK 97 97 100 100 4.0-4.9 8279/3.0=88, 8295/3.8=75...(10) QD1 LEU 132 - HB2 GLU 131 far 0 74 0 - 6.3-6.4 QD1 ILE 58 - HB3 LYS 61 far 0 57 0 - 6.6-7.5 Violated in 2 structures by 0.00 A. Peak 8333 from cnoeabs.peaks (3.96, 3.62, 57.62 ppm; 5.04 A increased from 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 4.8=100 Violated in 0 structures by 0.00 A. Peak 8334 from cnoeabs.peaks (3.95, 1.26, 25.29 ppm; 5.04 A increased from 4.24 A): 2 out of 2 assignments used, quality = 0.99: HA ALA 60 + HG2 LYS 61 OK 95 99 100 96 3.1-5.2 1644/4.9=63, 8323/3.0=55...(9) HA ALA 60 + HG3 LYS 61 OK 78 96 85 96 3.0-6.3 1644/4.9=63, 8323/3.0=55...(9) Violated in 0 structures by 0.00 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 0 81 0 - 5.2-7.6 QG2 ILE 58 - HE3 LYS 61 far 0 81 0 - 5.8-7.7 QD1 LEU 132 - HE2 LYS 85 far 0 73 0 - 9.5-12.0 QD1 LEU 132 - HE3 LYS 85 far 0 87 0 - 9.6-11.6 Violated in 20 structures by 1.33 A. Peak 8336 from cnoeabs.peaks (0.71, 2.94, 41.80 ppm; 5.29 A increased from 4.45 A): 4 out of 6 assignments used, quality = 0.99: QD1 LEU 87 + HE3 LYS 85 OK 91 92 100 100 1.9-5.1 10065/4.8=69...(19) QD1 LEU 87 + HE2 LYS 85 OK 78 78 100 100 2.0-5.1 10065/4.8=69...(18) QD2 LEU 87 + HE3 LYS 85 OK 60 92 65 100 2.0-6.2 8904/5.8=48...(19) QD2 LEU 87 + HE2 LYS 85 OK 31 79 40 100 3.1-6.1 8904/5.8=48...(19) QD2 LEU 108 - HE2 LYS 93 far 0 65 0 - 8.7-11.0 QD2 LEU 108 - HE3 LYS 93 far 0 89 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 8342 from cnoeabs.peaks (0.90, 1.93, 32.69 ppm; 5.31 A increased from 4.25 A): 1 out of 7 assignments used, quality = 0.98: QG1 VAL 63 + HB2 GLN 62 OK 98 99 100 99 4.8-5.2 8343/1.8=79...(10) QD1 ILE 101 - HB2 GLN 62 far 14 95 15 - 4.8-7.3 QD1 LEU 97 - HB2 GLN 62 far 13 87 15 - 5.3-7.3 QG2 VAL 63 - HB2 GLN 62 far 0 63 0 - 6.4-6.8 HB2 LEU 64 - HB2 GLN 62 far 0 83 0 - 7.2-8.4 QG2 ILE 101 - HB2 GLN 62 far 0 90 0 - 7.3-9.2 QD2 LEU 29 - HB2 GLN 62 far 0 90 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 8343 from cnoeabs.peaks (0.91, 2.07, 32.69 ppm; 4.18 A): 1 out of 5 assignments used, quality = 0.83: QG1 VAL 63 + HB3 GLN 62 OK 83 99 95 89 3.4-4.5 8340/4.6=42, 8342/1.8=38...(10) QG2 VAL 63 - HB3 GLN 62 far 0 96 0 - 5.2-6.3 QD2 LEU 29 - HB3 GLN 62 far 0 100 0 - 6.1-7.4 QD1 ILE 101 - HB3 GLN 62 far 0 60 0 - 6.3-8.0 HB2 LEU 64 - HB3 GLN 62 far 0 100 0 - 7.5-8.6 Violated in 4 structures by 0.04 A. Peak 8344 from cnoeabs.peaks (0.92, 2.29, 33.54 ppm; 4.69 A increased from 3.95 A): 3 out of 10 assignments used, quality = 0.96: QG1 VAL 63 + HG3 GLN 62 OK 93 96 100 97 3.5-4.6 8343/2.9=75, 8340/3.5=67...(7) QG1 VAL 63 + HG2 GLN 62 OK 28 95 30 97 2.9-5.6 8343/2.9=75, 8340/3.5=67...(7) QG2 VAL 63 + HG3 GLN 62 OK 23 99 30 78 4.5-5.4 ~8343=49, ~8342=39...(6) QG2 VAL 63 - HG2 GLN 62 far 15 98 15 - 4.4-6.8 QD2 LEU 29 - HG2 GLN 62 far 0 99 0 - 5.1-8.2 HB2 LEU 64 - HG3 GLN 62 far 0 100 0 - 5.4-5.9 HB2 LEU 64 - HG2 GLN 62 far 0 100 0 - 5.5-7.0 QD2 LEU 29 - HG3 GLN 62 far 0 100 0 - 5.5-7.0 QG2 ILE 91 - HG3 GLN 62 far 0 99 0 - 9.4-10.2 QG2 ILE 91 - HG2 GLN 62 far 0 98 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 8345 from cnoeabs.peaks (0.61, 2.29, 33.54 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.24: QD2 LEU 64 + HG3 GLN 62 OK 24 92 100 26 6.9-7.1 3.1/10768=11...(4) QD2 LEU 64 - HG2 GLN 62 far 14 91 15 - 7.0-8.2 QD1 ILE 56 - HG2 GLN 62 far 0 84 0 - 7.7-10.0 QD1 ILE 56 - HG3 GLN 62 far 0 85 0 - 7.8-8.7 Violated in 20 structures by 0.20 A. Peak 8346 from cnoeabs.peaks (0.59, 2.07, 32.69 ppm; 6.44 A): 1 out of 2 assignments used, quality = 0.97: QG2 ILE 58 + HB3 GLN 62 OK 97 97 100 100 4.4-4.7 8347/1.8=97, 8294/4.0=93...(4) QD1 ILE 56 - HB3 GLN 62 far 0 99 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 8347 from cnoeabs.peaks (0.58, 1.93, 32.69 ppm; 5.38 A): 1 out of 3 assignments used, quality = 0.99: QG2 ILE 58 + HB2 GLN 62 OK 99 100 100 99 4.2-4.5 8294/4.0=85...(7) QD1 ILE 58 - HB2 GLN 62 far 4 71 5 - 5.7-6.1 QD1 ILE 56 - HB2 GLN 62 far 0 93 0 - 9.3-9.8 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 3 assignments used, quality = 1.00: QD1 ILE 58 + HA VAL 63 OK 100 100 100 100 1.9-2.1 8284=100, 8351/1803=56...(18) QG2 ILE 58 + HA VAL 63 OK 90 90 100 100 2.5-3.2 8281=66, 3.1/8284=55...(30) QD1 LEU 66 - HA VAL 63 far 0 93 0 - 7.1-7.8 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 2.0-2.3 8350/2.1=85, 8351/2.1=85...(19) QG2 ILE 58 + HB VAL 63 OK 86 90 95 100 3.6-4.2 8272/2.1=56, 8281/3.0=53...(31) QD1 LEU 66 - HB VAL 63 far 0 93 0 - 7.4-8.3 Violated in 0 structures by 0.00 A. Peak 8350 from cnoeabs.peaks (0.57, 0.91, 21.64 ppm; 3.11 A increased from 2.92 A): 1 out of 8 assignments used, quality = 0.92: QD1 ILE 58 + QG1 VAL 63 OK 92 93 100 99 2.7-3.1 8351/2.1=57, 8292=47...(21) QD1 ILE 56 - QG1 VAL 53 far 6 39 15 - 3.2-4.2 QG2 ILE 58 - QG1 VAL 63 far 0 99 0 - 3.4-4.0 QD1 ILE 56 - QG1 VAL 63 far 0 71 0 - 3.8-4.3 QD1 LEU 66 - QG1 VAL 53 far 0 64 0 - 4.1-5.1 QD1 ILE 58 - QG1 VAL 53 far 0 56 0 - 6.7-7.5 QD1 LEU 66 - QG1 VAL 63 far 0 100 0 - 7.0-7.7 QG2 ILE 58 - QG1 VAL 53 far 0 63 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 8351 from cnoeabs.peaks (0.56, 0.93, 20.65 ppm; 3.26 A increased from 3.07 A): 1 out of 3 assignments used, quality = 0.99: QD1 ILE 58 + QG2 VAL 63 OK 99 100 100 99 2.9-3.4 8350/2.1=65...(23) QG2 ILE 58 - QG2 VAL 63 far 0 90 0 - 4.4-4.8 QD1 LEU 66 - QG2 VAL 63 far 0 93 0 - 4.9-5.5 Violated in 3 structures by 0.01 A. Peak 8352 from cnoeabs.peaks (1.66, 0.93, 20.65 ppm; 3.50 A): 1 out of 7 assignments used, quality = 0.63: HG LEU 26 + QG2 VAL 63 OK 63 65 100 96 2.3-3.2 2.1/8353=65...(15) HB3 LEU 26 - QG2 VAL 63 far 0 68 0 - 4.6-5.3 HB2 PRO 57 - QG2 VAL 63 far 0 96 0 - 5.8-6.3 HB2 LEU 95 - QG2 VAL 63 far 0 100 0 - 6.0-6.6 HG LEU 97 - QG2 VAL 63 far 0 78 0 - 7.3-8.2 HB2 MET 68 - QG2 VAL 63 far 0 100 0 - 8.4-9.0 HB2 LYS 114 - QG2 VAL 63 far 0 97 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 8353 from cnoeabs.peaks (1.15, 0.93, 20.65 ppm; 3.58 A increased from 3.18 A): 1 out of 5 assignments used, quality = 0.65: QD1 LEU 26 + QG2 VAL 63 OK 65 65 100 99 3.0-3.7 2.1/8352=69, 10906=47...(16) HG LEU 64 - QG2 VAL 63 far 9 93 10 - 3.8-4.7 QG2 THR 18 - QG2 VAL 63 far 0 95 0 - 5.4-13.0 QD1 LEU 69 - QG2 VAL 63 far 0 93 0 - 6.6-6.9 QG2 THR 92 - QG2 VAL 63 far 0 100 0 - 8.2-8.6 Violated in 2 structures by 0.01 A. Peak 8354 from cnoeabs.peaks (1.27, 4.03, 62.73 ppm; 3.68 A): 1 out of 12 assignments used, quality = 0.73: QG2 THR 99 + HB3 SER 100 OK 73 73 100 99 3.2-3.9 10118=96, 10119/1.8=56...(5) QG2 THR 102 - HB2 SER 103 far 0 66 0 - 4.0-5.0 HG12 ILE 58 - HA VAL 63 far 0 90 0 - 4.0-4.3 HG13 ILE 58 - HA VAL 63 far 0 81 0 - 4.3-4.8 QB ALA 104 - HB2 SER 103 far 0 59 0 - 5.5-5.8 QB ALA 104 - HB3 SER 100 far 0 71 0 - 6.0-7.0 HB3 LEU 97 - HB3 SER 100 far 0 71 0 - 7.4-10.1 HG2 LYS 61 - HA VAL 63 far 0 100 0 - 7.8-10.1 HG3 LYS 61 - HA VAL 63 far 0 97 0 - 7.8-10.3 QG2 THR 102 - HB3 SER 100 far 0 79 0 - 8.2-9.0 HB3 LEU 97 - HA VAL 63 far 0 96 0 - 9.6-10.9 HG3 LYS 61 - HB3 SER 100 far 0 73 0 - 9.7-14.6 Violated in 1 structures by 0.01 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 0 81 0 - 5.0-6.1 QG2 THR 18 - HB VAL 63 far 0 85 0 - 5.2-13.7 HG LEU 64 - HB VAL 63 far 0 83 0 - 6.5-7.6 QD1 LEU 69 - HB VAL 63 far 0 99 0 - 9.4-9.8 Violated in 20 structures by 0.84 A. Peak 8358 from cnoeabs.peaks (3.75, 0.93, 20.65 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.36: HA3 GLY 15 + QG2 VAL 63 OK 36 100 50 72 5.4-8.0 8285/8351=56, 10959/9835=35 HA2 GLY 15 - QG2 VAL 63 poor 11 100 20 56 6.5-8.6 8285/8351=41, 10959/9835=23 HA LEU 108 - QG2 VAL 63 far 0 60 0 - 9.0-9.4 Violated in 13 structures by 0.35 A. Peak 8359 from cnoeabs.peaks (3.33, 0.93, 20.65 ppm; 6.03 A): 2 out of 2 assignments used, quality = 0.92: HD2 PRO 57 + QG2 VAL 63 OK 77 95 100 81 4.0-4.6 8253/9866=44...(7) HD3 PRO 57 + QG2 VAL 63 OK 66 97 100 68 5.5-6.1 4.8/1804=27...(6) Violated in 0 structures by 0.00 A. Peak 8360 from cnoeabs.peaks (2.39, 0.93, 20.65 ppm; 3.68 A increased from 3.27 A): 2 out of 5 assignments used, quality = 1.00: HG2 GLN 25 + QG2 VAL 63 OK 100 100 100 100 2.8-3.9 2.9/9829=68, 2.9/9830=64...(23) HG3 GLN 25 + QG2 VAL 63 OK 90 96 95 100 2.7-4.3 2.9/9829=68, 2.9/9830=64...(24) HG3 MET 59 - QG2 VAL 63 far 0 100 0 - 5.4-8.4 HG2 MET 59 - QG2 VAL 63 far 0 99 0 - 5.5-8.0 QE MET 46 - QG2 VAL 63 far 0 63 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 8361 from cnoeabs.peaks (2.40, 0.91, 21.64 ppm; 3.87 A): 3 out of 12 assignments used, quality = 1.00: HG3 GLN 25 + QG1 VAL 63 OK 100 100 100 100 2.4-3.2 2.9/9873=64, 2.9/9872=42...(22) HG2 GLN 25 + QG1 VAL 63 OK 94 95 100 100 1.9-2.3 2.9/9873=64, 2.9/9872=42...(21) QE MET 46 + QG1 VAL 53 OK 51 52 100 100 3.7-4.0 10699/2.1=75, 10493=52...(22) HG2 MET 46 - QG1 VAL 53 far 0 58 0 - 5.0-5.6 HG2 MET 59 - QG1 VAL 63 far 0 89 0 - 6.0-8.4 HG3 MET 59 - QG1 VAL 63 far 0 95 0 - 6.5-8.8 HG2 MET 68 - QG1 VAL 63 far 0 57 0 - 8.2-8.9 HG2 GLN 47 - QG1 VAL 53 far 0 39 0 - 8.4-10.1 HG3 GLN 47 - QG1 VAL 53 far 0 39 0 - 8.8-10.0 HG3 GLN 25 - QG1 VAL 53 far 0 65 0 - 9.3-10.8 HG2 GLN 25 - QG1 VAL 53 far 0 57 0 - 9.5-11.2 HG3 MET 11 - QG1 VAL 63 far 0 71 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 8362 from cnoeabs.peaks (4.42, 0.93, 20.65 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.96: HA ILE 58 + QG2 VAL 63 OK 96 96 100 100 3.9-4.3 8363/2.1=82...(20) HA PRO 57 - QG2 VAL 63 far 0 97 0 - 5.8-6.4 Violated in 0 structures by 0.00 A. Peak 8363 from cnoeabs.peaks (4.42, 1.99, 31.91 ppm; 4.15 A increased from 3.69 A): 1 out of 2 assignments used, quality = 0.89: HA ILE 58 + HB VAL 63 OK 89 89 100 100 3.8-4.0 8362/2.1=62...(17) HA PRO 57 - HB VAL 63 far 0 99 0 - 6.6-7.2 Violated in 0 structures by 0.00 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 2.3-2.6 3.0=100 HA ILE 58 + HA VAL 63 OK 61 65 100 93 1.9-2.0 10955=34, 3.2/8281=34...(15) HA SER 103 - HB3 SER 100 far 0 74 0 - 9.6-11.0 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 - 5.2-5.5 HA ARG 55 - QG2 VAL 63 far 0 81 0 - 6.5-7.6 HA GLN 111 - QG2 VAL 63 far 0 65 0 - 8.6-9.8 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 3.4-4.0 10866=73, 9832/2.1=59...(13) H TYR 27 - QG2 VAL 63 far 0 100 0 - 5.6-6.2 H TRP 17 - QG2 VAL 63 far 0 78 0 - 7.5-10.7 H ARG 55 - QG2 VAL 63 far 0 73 0 - 8.1-9.2 Violated in 3 structures by 0.01 A. Peak 8368 from cnoeabs.peaks (2.07, 1.62, 42.22 ppm; 4.53 A): 1 out of 7 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 - 5.4-7.2 HA ARG 35 - HB3 LEU 26 far 0 49 0 - 6.7-7.5 HB3 LYS 36 - HB3 LEU 26 far 0 32 0 - 7.3-8.3 HB3 GLN 62 - HB3 LEU 64 far 0 100 0 - 7.7-9.2 HB3 GLN 25 - HB3 LEU 64 far 0 60 0 - 8.0-9.7 HB2 LEU 26 - HB3 LEU 64 far 0 99 0 - 8.9-10.4 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 2.3-3.2 1.8/8372=74...(13) HB VAL 73 - QD2 LEU 64 far 0 68 0 - 7.9-8.3 HB2 GLN 25 - QD2 LEU 64 far 0 81 0 - 8.7-10.6 HG LEU 29 - QD2 LEU 64 far 0 96 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 8374 from cnoeabs.peaks (2.35, 0.63, 25.34 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.63: HG2 MET 59 + QD2 LEU 64 OK 63 63 100 100 3.4-5.8 3.4/11013=99, ~10130=90...(22) Violated in 0 structures by 0.00 A. Peak 8376 from cnoeabs.peaks (3.69, 0.86, 22.38 ppm; 6.80 A): 0 out of 4 assignments used, quality = 0.00: HA ILE 91 - QD1 LEU 64 poor 19 96 100 20 6.6-6.9 8969/1852=15, 8963/11016=4 HA THR 107 - QD1 LEU 64 far 0 78 0 - 7.3-8.2 HA ILE 91 - QD2 LEU 97 far 0 74 0 - 7.6-7.9 HA THR 107 - QD2 LEU 97 far 0 57 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 8378 from cnoeabs.peaks (2.37, 0.86, 22.38 ppm; 4.72 A increased from 3.97 A): 4 out of 11 assignments used, quality = 0.97: HG2 MET 59 + QD2 LEU 97 OK 72 76 95 100 2.7-5.2 ~10109=51, 3.0/10108=49...(25) HG3 MET 59 + QD2 LEU 97 OK 66 70 95 100 1.9-5.1 ~10109=51, 3.0/10108=49...(24) HG2 MET 59 + QD1 LEU 64 OK 58 97 60 99 3.9-5.7 3.4/10107=54, ~11013=44...(20) HG3 MET 59 + QD1 LEU 64 OK 27 92 30 100 3.6-6.3 3.4/10107=54, ~11013=44...(21) HB ILE 91 - QD1 LEU 64 far 0 92 0 - 5.5-6.0 HG2 GLN 25 - QD2 LEU 97 far 0 70 0 - 5.8-7.2 HG3 GLN 25 - QD2 LEU 97 far 0 43 0 - 6.1-7.2 HB2 PRO 98 - QD2 LEU 97 far 0 51 0 - 6.5-6.8 HG3 GLN 25 - QD1 LEU 64 far 0 60 0 - 6.8-8.2 HB ILE 91 - QD2 LEU 97 far 0 70 0 - 7.0-7.7 HG2 GLN 25 - QD1 LEU 64 far 0 92 0 - 7.1-8.3 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 3 assignments used, quality = 1.00: QD1 LEU 29 + HB2 ASP 65 OK 100 100 100 100 3.3-3.6 8065=100, 2.1/8066=76...(17) QD1 LEU 116 - HB2 ASP 65 far 0 60 0 - 6.2-7.7 HG3 ARG 35 - HB2 ASP 65 far 0 100 0 - 7.4-10.1 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 2.2-3.7 8730/1.8=84...(15) QD2 LEU 72 - HB2 ASP 65 far 0 83 0 - 5.7-7.2 QG2 VAL 73 - HB2 ASP 65 far 0 68 0 - 7.7-9.3 QD1 LEU 72 - HB2 ASP 65 far 0 73 0 - 8.1-9.5 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 = 0.94: QD1 LEU 29 + HB3 ASP 65 OK 85 85 100 100 1.9-3.9 8381/1.8=84, 2.1/8068=77...(21) QD2 LEU 29 + HB3 ASP 65 OK 63 63 100 100 2.0-3.9 ~8065=63, ~8065=61...(20) HG3 ARG 35 - HB2 TYR 27 far 0 50 0 - 5.0-7.2 QG2 VAL 63 - HB3 ASP 65 far 0 90 0 - 5.1-5.7 QG2 ILE 91 - HB3 ASP 65 far 0 90 0 - 5.7-7.5 HG3 ARG 35 - HB3 ASP 65 far 0 87 0 - 5.8-8.9 QD1 LEU 29 - HB2 TYR 27 far 0 49 0 - 6.0-6.8 QD2 LEU 29 - HB2 TYR 27 far 0 34 0 - 6.1-6.3 HB2 LEU 64 - HB3 ASP 65 far 0 73 0 - 6.2-7.6 QG2 VAL 63 - HB2 TYR 27 far 0 53 0 - 7.4-7.9 HB2 LEU 108 - HB3 ASP 65 far 0 93 0 - 8.7-11.1 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 2.2-4.1 8730=87, 8382/1.8=85...(19) QD2 LEU 72 - HB3 ASP 65 far 0 90 0 - 5.8-6.9 QG2 VAL 73 - HB3 ASP 65 far 0 78 0 - 7.6-9.1 QD1 LEU 72 - HB3 ASP 65 far 0 83 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 8385 from cnoeabs.peaks (1.73, 4.35, 52.40 ppm; 4.73 A increased from 4.21 A): 1 out of 2 assignments used, quality = 0.90: HG LEU 66 + HA ASP 65 OK 90 100 90 100 4.3-5.7 6640/6634=80...(12) HB3 LEU 95 - HA ASP 65 far 0 68 0 - 5.8-6.1 Violated in 2 structures by 0.10 A. Peak 8386 from cnoeabs.peaks (1.16, 4.35, 52.40 ppm; 4.40 A increased from 3.52 A): 2 out of 4 assignments used, quality = 0.97: QD1 LEU 26 + HA ASP 65 OK 89 89 100 100 4.1-4.3 2.1/10901=84, 10902=83...(20) HG LEU 64 + HA ASP 65 OK 72 73 100 98 4.1-4.4 2.1/11427=45...(10) QD1 LEU 69 - HA ASP 65 far 0 100 0 - 5.5-5.9 QG2 THR 92 - HA ASP 65 far 0 99 0 - 8.7-9.0 Violated in 0 structures by 0.00 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 2.0-2.4 8062=77, 2.1/8059=58...(22) QG2 VAL 63 + HA ASP 65 OK 77 90 100 85 3.4-3.8 11453/3.0=36, 10867=34...(9) QD2 LEU 29 + HA ASP 65 OK 62 63 100 100 1.9-2.5 2.1/8062=73, 8383/3.0=37...(19) HB2 LEU 64 - HA ASP 65 far 0 73 0 - 5.5-6.0 HG3 ARG 35 - HA ASP 65 far 0 87 0 - 6.9-9.0 QG2 ILE 91 - HA ASP 65 far 0 90 0 - 7.7-8.0 HB2 LEU 108 - HA ASP 65 far 0 93 0 - 10.0-10.6 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 2 assignments used, quality = 0.90: QD2 LEU 66 + HA ASP 65 OK 71 71 100 100 3.1-5.6 2.1/8385=96, 2.1/9885=90...(7) QD2 LEU 39 + HA ASP 65 OK 65 68 100 95 4.8-5.3 6652/8398=62...(8) Violated in 0 structures by 0.00 A. Peak 8390 from cnoeabs.peaks (1.01, 3.82, 56.99 ppm; 3.61 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 69 + HA LEU 66 OK 99 100 100 99 2.7-2.9 8462=70, 8478/4.0=47...(12) QD1 LEU 116 + HA LEU 66 OK 84 85 100 100 2.2-2.9 9372=52, 2.1/9375=46...(20) QD2 LEU 116 - HA LEU 66 far 10 100 10 - 3.6-4.2 HB2 LEU 116 - HA LEU 66 far 0 60 0 - 5.5-6.1 HB2 LEU 39 - HA LEU 66 far 0 63 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 8391 from cnoeabs.peaks (0.98, 1.57, 43.18 ppm; 4.82 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 116 + HB2 LEU 66 OK 100 100 100 100 3.5-4.4 10690/1.8=95, 10689=92...(25) QD2 LEU 116 + HB2 LEU 66 OK 73 73 100 100 3.4-4.1 2.1/10689=73, ~10690=68...(29) QD1 LEU 29 + HB2 LEU 66 OK 73 76 100 96 3.5-4.0 11442/3.9=70...(8) QD2 LEU 69 - HB2 LEU 66 far 0 71 0 - 5.1-5.4 HB2 LEU 39 - HB2 LEU 66 far 0 100 0 - 6.2-6.8 HG3 ARG 35 - HB2 LEU 66 far 0 73 0 - 6.8-8.7 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 1.9-2.5 11090/1.8=89...(31) QD2 LEU 69 + HB3 LEU 66 OK 98 98 100 100 4.5-4.8 8478/3.1=85, 8462/3.0=72...(21) QD1 LEU 116 + HB3 LEU 66 OK 97 97 100 100 2.1-3.0 10690=83, 9393/3.1=81...(27) HB2 LEU 39 - HB3 LEU 66 far 0 83 0 - 7.1-7.6 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 3.8-4.2 4.0/1879=59, 4.8/8462=56...(13) H LEU 95 - HA LEU 66 far 0 68 0 - 8.9-9.4 HE22 GLN 25 - HA LEU 66 far 0 96 0 - 9.6-12.3 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 2 assignments used, quality = 0.80: QE PHE 43 + QD2 LEU 66 OK 80 81 100 99 1.9-4.2 2.2/8395=72, 9904/2.1=53...(15) QD PHE 38 - QD2 LEU 66 far 0 96 0 - 5.3-6.8 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 2.1-4.3 2.2/8394=72, ~9904=38...(16) QE TYR 70 - QD2 LEU 66 far 0 65 0 - 7.3-9.5 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 97 2.0-2.5 2.2/9868=68, 8397/2.8=39...(12) Violated in 0 structures by 0.00 A. Peak 8400 from cnoeabs.peaks (4.33, 0.67, 24.82 ppm; 4.72 A): 1 out of 3 assignments used, quality = 0.84: HA ILE 56 + QD2 LEU 66 OK 84 85 100 99 4.1-4.8 3.2/9901=82, 3.8/8402=57...(9) HA ASP 65 - QD2 LEU 66 far 7 71 10 - 3.1-5.6 HA TYR 70 - QD2 LEU 66 far 0 100 0 - 7.5-8.0 Violated in 2 structures by 0.01 A. Peak 8402 from cnoeabs.peaks (3.34, 0.67, 24.82 ppm; 4.37 A increased from 4.11 A): 2 out of 3 assignments used, quality = 1.00: HD2 PRO 57 + QD2 LEU 66 OK 99 100 100 99 2.9-4.3 4.2/9901=59, 3.8/8400=49...(14) HD3 PRO 57 + QD2 LEU 66 OK 54 100 55 99 4.2-5.0 4.2/9901=59, 3.8/8400=49...(13) HB3 PHE 38 - QD2 LEU 66 far 0 89 0 - 7.6-9.6 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 3 assignments used, quality = 1.00: HB2 TYR 115 + QD2 LEU 66 OK 100 100 100 100 2.2-4.4 9860/2.1=80, 1.8/8404=64...(25) HB3 PHE 67 - QD2 LEU 66 far 0 100 0 - 5.9-6.6 HB3 TYR 27 - QD2 LEU 66 far 0 87 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 8404 from cnoeabs.peaks (2.71, 0.67, 24.82 ppm; 5.39 A): 1 out of 7 assignments used, quality = 0.90: HB3 TYR 115 + QD2 LEU 66 OK 90 90 100 100 2.7-5.1 9897/2.1=96, 1.8/8403=93...(24) HB3 TYR 70 - QD2 LEU 66 far 0 78 0 - 6.0-6.8 HB2 PHE 43 - QD2 LEU 66 far 0 83 0 - 6.2-8.6 HB3 MET 46 - QD2 LEU 66 far 0 93 0 - 7.0-9.9 HB2 PHE 38 - QD2 LEU 66 far 0 78 0 - 7.4-10.0 HB3 GLU 120 - QD2 LEU 66 far 0 85 0 - 8.4-10.9 HB3 ASP 16 - QD2 LEU 66 far 0 98 0 - 8.9-16.7 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 = 0.88: QD2 LEU 42 + QD2 LEU 66 OK 88 99 90 99 2.3-4.3 8405=80, 9893/2.1=55...(17) QD1 ILE 91 - QD2 LEU 66 far 0 78 0 - 9.1-10.4 Violated in 2 structures by 0.06 A. Peak 8412 from cnoeabs.peaks (0.97, 4.19, 58.85 ppm; 6.02 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 29 + HA PHE 67 OK 93 93 100 100 3.9-4.5 8442/3.6=89, 8407/2.8=78...(17) QD1 LEU 116 + HA PHE 67 OK 93 93 100 100 3.8-4.4 9399/6700=70...(13) HG3 ARG 35 - HA PHE 67 far 14 92 15 - 5.1-7.9 HB2 LEU 39 - HA PHE 67 far 0 100 0 - 6.6-7.4 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 = 0.97: QD PHE 67 + QE MET 68 OK 97 100 100 97 3.6-4.2 8524/8426=55...(13) H LYS 76 - QE MET 68 far 0 57 0 - 8.1-8.4 HD21 ASN 96 - QE MET 68 far 0 89 0 - 9.1-9.9 Violated in 3 structures by 0.01 A. Peak 8415 from cnoeabs.peaks (6.82, 2.54, 31.81 ppm; 5.21 A increased from 4.91 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 67 + HG3 MET 68 OK 100 100 100 100 4.1-5.0 8417/1.8=95...(11) HD21 ASN 96 - HG3 MET 68 far 0 89 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 8417 from cnoeabs.peaks (6.83, 2.43, 31.81 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.97: QD PHE 67 + HG2 MET 68 OK 97 99 100 98 2.6-3.6 8414/3.3=62...(11) QD PHE 67 - HB3 PRO 33 far 0 94 0 - 9.5-9.7 Violated in 0 structures by 0.00 A. Peak 8418 from cnoeabs.peaks (7.30, 2.43, 31.81 ppm; 5.09 A increased from 4.29 A): 3 out of 5 assignments used, quality = 1.00: H PHE 67 + HG2 MET 68 OK 97 97 100 100 4.8-5.0 6664/6674=83...(12) H ARG 35 + HB3 PRO 33 OK 82 92 90 98 5.2-5.4 6172/6158=85...(9) H ASP 30 + HG2 MET 68 OK 60 99 65 92 4.6-5.7 3.6/10847=57...(9) HZ2 TRP 17 - HG2 MET 11 far 0 76 0 - 5.6-8.4 H ARG 35 - HG2 MET 68 far 0 98 0 - 8.9-9.3 Violated in 0 structures by 0.00 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 - 6.1-7.3 H PHE 67 - QE MET 68 far 0 60 0 - 6.6-6.7 H ARG 35 - QE MET 68 far 0 98 0 - 8.8-9.5 Violated in 20 structures by 1.76 A. Peak 8420 from cnoeabs.peaks (4.27, 1.91, 15.10 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.94: HA LEU 95 + QE MET 68 OK 94 100 100 94 3.7-4.2 10942/3.3=61...(6) Violated in 0 structures by 0.00 A. Peak 8421 from cnoeabs.peaks (3.97, 1.91, 15.10 ppm; 4.29 A): 1 out of 4 assignments used, quality = 0.91: HA3 GLY 94 + QE MET 68 OK 91 95 100 96 2.6-3.2 11723/8424=54...(10) HA LEU 69 - QE MET 68 far 0 63 0 - 4.9-5.1 HA LEU 29 - QE MET 68 far 0 63 0 - 6.7-7.5 HA GLU 75 - QE MET 68 far 0 99 0 - 8.2-8.5 Violated in 0 structures by 0.00 A. Peak 8422 from cnoeabs.peaks (2.97, 1.91, 15.10 ppm; 5.26 A increased from 4.43 A): 3 out of 5 assignments used, quality = 1.00: HA VAL 71 + QE MET 68 OK 99 99 100 100 5.2-5.3 3.2/8425=96...(13) HB3 PHE 67 + QE MET 68 OK 94 95 100 100 5.2-5.5 2.6/8414=94...(11) HB2 ASP 30 + QE MET 68 OK 35 95 40 92 4.6-6.4 1.8/8450=84, ~8446=25...(5) HE2 LYS 93 - QE MET 68 far 0 92 0 - 8.5-10.3 HE3 LYS 93 - QE MET 68 far 0 71 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 8423 from cnoeabs.peaks (1.17, 1.91, 15.10 ppm; 5.13 A increased from 4.32 A): 2 out of 5 assignments used, quality = 1.00: HB2 LEU 72 + QE MET 68 OK 100 100 100 100 5.0-5.1 3.2/8424=99, 3.4/8454=86...(8) QD1 LEU 69 + QE MET 68 OK 94 100 95 99 5.2-5.4 6694/1998=66...(13) QG2 THR 92 - QE MET 68 far 0 93 0 - 7.5-7.7 HG2 LYS 76 - QE MET 68 far 0 100 0 - 7.6-7.8 QD1 LEU 26 - QE MET 68 far 0 97 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 8424 from cnoeabs.peaks (0.76, 1.91, 15.10 ppm; 2.50 A): 1 out of 8 assignments used, quality = 0.89: QD2 LEU 72 + QE MET 68 OK 89 100 100 89 1.8-1.9 8515/8425=26...(15) QD2 LEU 95 - QE MET 68 far 0 95 0 - 2.9-3.2 QD1 LEU 72 - QE MET 68 far 0 99 0 - 3.7-3.8 QG2 VAL 73 - QE MET 68 far 0 98 0 - 6.3-6.5 QG2 THR 74 - QE MET 68 far 0 85 0 - 7.1-7.3 QD1 LEU 108 - QE MET 68 far 0 87 0 - 8.1-8.3 QD1 LEU 79 - QE MET 68 far 0 89 0 - 9.5-9.9 QD2 LEU 126 - QE MET 68 far 0 68 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 8425 from cnoeabs.peaks (0.58, 1.91, 15.10 ppm; 3.06 A increased from 2.88 A): 1 out of 3 assignments used, quality = 0.99: QG1 VAL 71 + QE MET 68 OK 99 100 100 99 2.8-3.0 8514=61, 2.1/8426=55...(17) QD1 LEU 66 - QE MET 68 far 0 100 0 - 7.8-8.0 QD1 ILE 56 - QE MET 68 far 0 83 0 - 9.9-10.8 Violated in 0 structures by 0.00 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 3.2-3.4 8520=82, 2.1/8425=74...(15) Violated in 4 structures by 0.00 A. Peak 8427 from cnoeabs.peaks (0.77, 2.54, 31.81 ppm; 3.43 A increased from 3.05 A): 1 out of 5 assignments used, quality = 0.98: QD2 LEU 95 + HG3 MET 68 OK 98 99 100 99 2.9-3.3 10095=78, 8428/1.8=57...(14) QD2 LEU 72 - HG3 MET 68 far 0 98 0 - 4.3-4.5 QD1 LEU 72 - HG3 MET 68 far 0 95 0 - 6.9-7.1 QG2 VAL 73 - HG3 MET 68 far 0 92 0 - 8.6-8.8 QD1 LEU 108 - HG3 MET 68 far 0 73 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 8428 from cnoeabs.peaks (0.78, 2.43, 31.81 ppm; 4.04 A increased from 3.23 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 95 + HG2 MET 68 OK 100 100 100 100 3.7-3.9 9076=98, 10095/1.8=87...(17) QD2 LEU 72 - HG2 MET 68 far 0 83 0 - 4.9-5.1 QD1 LEU 72 - HG2 MET 68 far 0 73 0 - 7.5-7.7 QG2 VAL 73 - HG2 MET 68 far 0 68 0 - 8.6-8.7 QG2 THR 74 - HG2 MET 68 far 0 100 0 - 9.8-9.9 Violated in 0 structures by 0.00 A. Peak 8429 from cnoeabs.peaks (0.78, 1.82, 30.27 ppm; 3.32 A): 2 out of 12 assignments used, quality = 1.00: QD2 LEU 95 + HB3 MET 68 OK 98 100 100 99 1.9-2.0 8430/1.8=52...(16) QG1 VAL 80 + HB VAL 80 OK 78 78 100 100 2.1-2.1 2.1=100 QD2 LEU 72 - HB3 MET 68 far 0 83 0 - 4.1-4.4 QD1 ILE 136 - HB VAL 80 far 0 58 0 - 6.0-6.2 QD1 LEU 79 - HB VAL 80 far 0 90 0 - 6.0-6.3 QD1 LEU 72 - HB3 MET 68 far 0 73 0 - 6.7-6.9 QD2 LEU 126 - HB VAL 80 far 0 86 0 - 6.7-7.1 QG2 VAL 73 - HB3 MET 68 far 0 68 0 - 6.9-7.0 QG2 THR 74 - HB VAL 80 far 0 90 0 - 8.1-8.4 QG2 VAL 73 - HB VAL 80 far 0 56 0 - 8.2-8.4 QG2 THR 74 - HB3 MET 68 far 0 100 0 - 9.0-9.2 QD1 ILE 136 - HB2 ARG 141 far 0 69 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 8430 from cnoeabs.peaks (0.79, 1.66, 30.27 ppm; 3.11 A): 2 out of 5 assignments used, quality = 0.97: QD2 LEU 95 + HB2 MET 68 OK 95 98 100 97 1.9-2.0 10095/2.9=41...(18) QD2 LEU 72 + HB2 MET 68 OK 44 71 100 62 2.6-3.0 8424/1965=27...(10) QD1 LEU 95 - HB2 MET 68 far 0 57 0 - 4.2-4.7 QD1 LEU 72 - HB2 MET 68 far 0 60 0 - 5.3-5.6 QG2 THR 74 - HB2 MET 68 far 0 100 0 - 8.7-8.9 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 4.5-4.9 8439/3.7=97, 8426/3.3=94...(17) QG2 VAL 71 - HB3 PRO 33 far 0 83 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 8434 from cnoeabs.peaks (0.57, 2.54, 31.81 ppm; 6.53 A increased from 5.50 A): 1 out of 3 assignments used, quality = 0.97: QG1 VAL 71 + HG3 MET 68 OK 97 97 100 100 6.1-6.2 8425/1996=100...(15) QD1 LEU 66 - HG3 MET 68 far 0 100 0 - 8.3-8.7 QD1 ILE 56 - HG3 MET 68 far 0 71 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 8435 from cnoeabs.peaks (0.24, 2.54, 31.81 ppm; 5.81 A increased from 5.47 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 71 + HG3 MET 68 OK 100 100 100 100 5.4-5.8 8426/1996=99...(18) Violated in 0 structures by 0.00 A. Peak 8438 from cnoeabs.peaks (0.59, 3.84, 55.33 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.99: QG1 VAL 71 + HA MET 68 OK 99 99 100 100 3.7-3.8 2.1/8506=85, 2.1/2085=74...(13) QD1 LEU 66 - HA MET 68 far 0 96 0 - 7.5-7.7 QG2 ILE 58 - HA ALA 104 far 0 81 0 - 9.3-9.8 Violated in 4 structures by 0.00 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 2.5-2.9 8506=99, 2.1/2085=67...(16) Violated in 0 structures by 0.00 A. Peak 8444 from cnoeabs.peaks (2.99, 3.84, 55.33 ppm; 5.52 A increased from 4.65 A): 1 out of 3 assignments used, quality = 0.87: HA VAL 71 + HA MET 68 OK 87 87 100 100 5.2-5.3 3.2/8506=98, 2.9/6719=97...(8) HD3 ARG 35 - HA MET 68 far 7 73 10 - 5.7-11.0 HB2 ASP 30 - HA MET 68 far 5 96 5 - 5.5-7.5 Violated in 0 structures by 0.00 A. Peak 8445 from cnoeabs.peaks (3.04, 2.54, 31.81 ppm; 5.95 A): 1 out of 3 assignments used, quality = 1.00: HB3 ASP 65 + HG3 MET 68 OK 100 100 100 100 3.3-3.8 11480/2.9=90...(15) HD3 ARG 35 - HG3 MET 68 far 8 78 10 - 5.6-11.1 HB2 PHE 67 - HG3 MET 68 far 0 100 0 - 6.7-6.9 Violated in 0 structures by 0.00 A. Peak 8446 from cnoeabs.peaks (3.05, 2.43, 31.81 ppm; 4.69 A): 2 out of 6 assignments used, quality = 1.00: HB3 ASP 65 + HG2 MET 68 OK 99 99 100 100 2.7-3.8 11480/2.9=64...(16) HB3 ASP 30 + HG2 MET 68 OK 57 83 95 72 3.6-5.3 8450/3.3=44...(10) HB2 PHE 67 - HG2 MET 68 far 5 99 5 - 5.0-5.1 HB2 HIS 10 - HG2 MET 11 far 5 90 5 - 4.4-7.8 HE2 LYS 34 - HB3 PRO 33 far 0 94 0 - 5.7-7.1 HE3 LYS 34 - HB3 PRO 33 far 0 90 0 - 6.0-7.3 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 = 0.97: HB3 PHE 67 + HG2 MET 68 OK 93 93 100 100 3.2-3.4 2.6/8417=100...(13) HE3 LYS 61 + HG2 MET 11 OK 40 91 45 97 5.6-10.0 ~10879=79, ~9764=51...(7) HE2 LYS 61 + HG2 MET 11 OK 36 91 40 99 4.1-9.7 10879/3.0=95...(6) HD2 ARG 35 - HB3 PRO 33 far 9 61 15 - 6.6-11.0 HD2 ARG 35 - HG2 MET 68 lone 3 68 65 6 4.0-9.0 3.0/11478=3 HB2 HIS 14 - HG2 MET 11 far 0 82 0 - 7.4-11.8 Violated in 0 structures by 0.00 A. Peak 8450 from cnoeabs.peaks (3.04, 1.91, 15.10 ppm; 5.17 A increased from 4.59 A): 2 out of 6 assignments used, quality = 0.97: HB3 ASP 65 + QE MET 68 OK 94 100 95 99 4.9-5.6 11480/4.2=62...(10) HB3 ASP 30 + QE MET 68 OK 48 68 100 70 4.0-5.2 8446/3.3=31, 2760=28...(6) HD3 ARG 35 - QE MET 68 far 0 68 0 - 5.8-10.2 HB2 PHE 67 - QE MET 68 far 0 100 0 - 6.6-6.7 HE3 LYS 34 - QE MET 68 far 0 89 0 - 8.9-11.6 HE2 LYS 34 - QE MET 68 far 0 95 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 8451 from cnoeabs.peaks (3.68, 1.91, 15.10 ppm; 6.25 A): 1 out of 2 assignments used, quality = 0.57: HA ILE 91 + QE MET 68 OK 57 73 100 78 5.2-5.5 8962/9943=37...(6) HA THR 92 - QE MET 68 far 0 73 0 - 6.7-7.1 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 3.4-3.6 2141/8424=71...(13) Violated in 0 structures by 0.00 A. Peak 8455 from cnoeabs.peaks (8.30, 1.91, 15.10 ppm; 4.63 A increased from 4.12 A): 1 out of 1 assignment used, quality = 1.00: H VAL 71 + QE MET 68 OK 100 100 100 100 4.3-4.5 6730/8426=88...(13) Violated in 0 structures by 0.00 A. Peak 8457 from cnoeabs.peaks (6.93, 1.17, 23.77 ppm; 3.94 A increased from 3.50 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 112 + QD1 LEU 69 OK 100 100 100 100 3.6-3.8 8459/2.1=75...(18) Violated in 0 structures by 0.00 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 2.7-3.1 8999/9894=64...(10) 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 = 0.97: QD TYR 112 + QD2 LEU 69 OK 97 99 100 98 1.9-2.0 8457/2.1=64, 4709/2.1=43...(14) QD PHE 38 - QD2 LEU 69 far 0 65 0 - 7.9-8.5 QD PHE 23 - QD2 LEU 69 far 0 100 0 - 9.6-10.1 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 2.0-2.3 8457/2.1=83...(16) HE21 GLN 111 - HG LEU 69 far 0 60 0 - 9.7-10.6 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 5.7-5.8 3.2/8595=100...(16) HB3 TYR 117 - QD1 LEU 69 far 0 57 0 - 9.7-10.2 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 = 1.00: HA LEU 66 + QD2 LEU 69 OK 100 100 100 100 2.7-2.9 4.0/8478=59, 8465/2.1=58...(12) HA MET 68 - QD2 LEU 69 far 0 89 0 - 6.9-7.0 HA THR 110 - QD2 LEU 69 far 0 96 0 - 6.9-7.5 HA ALA 104 - QD2 LEU 69 far 0 92 0 - 7.5-8.0 HA LEU 72 - QD2 LEU 69 far 0 73 0 - 8.5-8.7 HD2 PRO 118 - QD2 LEU 69 far 0 100 0 - 8.6-9.0 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 1.9-2.6 2.7/8459=98, 4.0/9297=77...(17) HB3 TYR 117 - QD2 LEU 69 far 0 98 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 8464 from cnoeabs.peaks (3.37, 1.01, 26.03 ppm; 6.11 A increased from 5.75 A): 1 out of 2 assignments used, quality = 0.27: HD2 PRO 57 + QD2 LEU 69 OK 27 60 100 45 5.6-6.2 8521/8478=27...(3) HA THR 74 - QD2 LEU 69 far 0 57 0 - 9.2-9.4 Violated in 1 structures by 0.00 A. Peak 8465 from cnoeabs.peaks (3.82, 1.17, 23.77 ppm; 4.64 A): 1 out of 5 assignments used, quality = 1.00: HA LEU 66 + QD1 LEU 69 OK 100 100 100 100 4.0-4.3 8462/2.1=86, 1881/3.2=69...(12) HA MET 68 - QD1 LEU 69 far 0 78 0 - 5.5-5.6 HA LEU 72 - QD1 LEU 69 far 0 60 0 - 6.6-6.8 HA ALA 104 - QD1 LEU 69 far 0 83 0 - 7.0-7.5 HA THR 110 - QD1 LEU 69 far 0 99 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 8468 from cnoeabs.peaks (0.78, 4.00, 58.18 ppm; 3.21 A): 2 out of 11 assignments used, quality = 1.00: QD2 LEU 95 + HA LEU 69 OK 99 100 100 99 2.4-2.9 8733=60, 8466/2.9=50...(26) QG2 VAL 73 + HA LEU 69 OK 76 83 100 91 3.2-3.3 8595/2037=34...(11) QD2 LEU 72 - HA LEU 69 far 0 93 0 - 4.2-4.5 QD1 LEU 72 - HA LEU 69 far 0 87 0 - 5.8-6.0 QD1 LEU 108 - HA LEU 69 far 0 60 0 - 5.9-6.1 QG2 THR 74 - HA LEU 69 far 0 99 0 - 6.7-6.8 QD1 LEU 79 - HA LEU 69 far 0 99 0 - 6.7-7.1 QD1 LEU 79 - HA LYS 114 far 0 73 0 - 7.6-8.0 QD1 ILE 136 - HA LYS 114 far 0 57 0 - 8.6-9.0 QG2 THR 74 - HA GLU 122 far 0 97 0 - 8.9-9.3 QD2 LEU 126 - HA GLU 122 far 0 90 0 - 9.1-9.6 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 6 assignments used, quality = 0.99: QD2 LEU 95 + HB2 LEU 69 OK 97 97 100 100 3.1-3.6 2.1/9073=74, 8733/3.0=67...(24) QD1 LEU 95 + HB2 LEU 69 OK 60 60 100 100 3.2-3.7 9073=45, 2.1/11558=44...(22) QD2 LEU 72 - HB2 LEU 69 far 0 68 0 - 6.0-6.3 QD1 LEU 79 - HB2 LEU 69 far 0 99 0 - 7.2-7.6 QG2 THR 74 - HB2 LEU 69 far 0 100 0 - 7.5-7.7 HG LEU 42 - HB2 LEU 69 far 0 63 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 8470 from cnoeabs.peaks (0.80, 1.90, 41.39 ppm; 4.76 A increased from 4.24 A): 2 out of 5 assignments used, quality = 0.98: QD1 LEU 95 + HB3 LEU 69 OK 96 96 100 100 4.6-4.9 9073/1.8=88, 9066/3.0=73...(25) QD2 LEU 95 + HB3 LEU 69 OK 65 65 100 100 4.2-4.7 ~9073=67, ~9073=66...(20) QD1 LEU 79 - HB3 LEU 69 far 0 76 0 - 6.0-6.5 QG2 THR 74 - HB3 LEU 69 far 0 81 0 - 6.3-6.5 HG LEU 42 - HB3 LEU 69 far 0 97 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 8471 from cnoeabs.peaks (0.78, 1.86, 26.80 ppm; 4.02 A): 1 out of 6 assignments used, quality = 0.80: QG2 VAL 73 + HG LEU 69 OK 80 81 100 100 2.4-2.7 8597=72, 8595/2.1=61...(19) QD2 LEU 95 - HG LEU 69 poor 20 100 20 - 4.1-4.7 QD1 LEU 79 - HG LEU 69 far 0 100 0 - 4.9-5.3 QD2 LEU 72 - HG LEU 69 far 0 92 0 - 6.5-6.8 QG2 THR 74 - HG LEU 69 far 0 99 0 - 6.9-7.1 QD1 LEU 72 - HG LEU 69 far 0 85 0 - 7.5-7.8 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 4.2-4.6 11015/2.1=100...(12) QD2 LEU 79 - HG LEU 69 far 0 99 0 - 6.6-6.9 QD1 LEU 126 - HG LEU 69 far 0 97 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 8473 from cnoeabs.peaks (0.75, 1.17, 23.77 ppm; 2.57 A): 2 out of 9 assignments used, quality = 0.89: QD2 LEU 95 + QD1 LEU 69 OK 71 76 100 94 1.9-2.4 2143=39, 2.1/9074=23...(29) QD2 LEU 108 + QD1 LEU 69 OK 61 73 100 84 1.9-2.2 8477/2.1=44, 3504=44...(14) QG2 VAL 73 - QD1 LEU 69 far 0 100 0 - 3.2-3.3 QD1 LEU 108 - QD1 LEU 69 far 0 99 0 - 3.3-3.7 QD2 LEU 72 - QD1 LEU 69 far 0 99 0 - 4.7-5.0 QD1 LEU 79 - QD1 LEU 69 far 0 65 0 - 5.5-5.8 QD1 LEU 72 - QD1 LEU 69 far 0 100 0 - 5.9-6.1 QG2 THR 74 - QD1 LEU 69 far 0 60 0 - 7.0-7.2 QD1 ILE 136 - QD1 LEU 69 far 0 100 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 8477 from cnoeabs.peaks (0.75, 1.01, 26.03 ppm; 3.05 A): 1 out of 7 assignments used, quality = 0.78: QD2 LEU 108 + QD2 LEU 69 OK 78 87 100 90 2.4-3.1 8473/2.1=57, 10175=29...(13) QG2 VAL 73 - QD2 LEU 69 far 0 99 0 - 3.6-3.9 QD2 LEU 95 - QD2 LEU 69 far 0 60 0 - 4.0-4.4 QD1 LEU 108 - QD2 LEU 69 far 0 100 0 - 4.4-4.8 QD2 LEU 72 - QD2 LEU 69 far 0 95 0 - 6.7-6.8 QD1 LEU 72 - QD2 LEU 69 far 0 98 0 - 7.8-8.0 QD1 ILE 136 - QD2 LEU 69 far 0 99 0 - 8.9-9.4 Violated in 2 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 = 0.98: QD2 LEU 64 + QD2 LEU 69 OK 98 98 100 100 1.8-2.0 10624=90, 11376/2.1=49...(23) QD2 LEU 79 - QD2 LEU 69 far 0 100 0 - 5.7-6.0 QD1 ILE 56 - QD2 LEU 69 far 0 71 0 - 6.6-7.6 QD1 LEU 126 - QD2 LEU 69 far 0 92 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 8479 from cnoeabs.peaks (1.00, 4.33, 62.26 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 116 + HA TYR 70 OK 99 99 100 100 2.5-3.4 6709/2.9=66, 9371=56...(17) QD2 LEU 116 - HA TYR 70 far 0 97 0 - 4.3-5.0 QD2 LEU 69 - HA TYR 70 far 0 96 0 - 5.2-5.4 Violated in 0 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 3.1-3.3 8761=87, 2196/6771=53...(12) QD1 LEU 79 - HA TYR 70 far 0 99 0 - 5.6-6.2 QD2 LEU 95 - HA TYR 70 far 0 97 0 - 6.3-6.7 QD2 LEU 72 - HA TYR 70 far 0 68 0 - 6.3-6.5 QD2 LEU 126 - HA TYR 70 far 0 100 0 - 7.1-8.6 QD1 LEU 95 - HA TYR 70 far 0 60 0 - 7.3-7.6 HG LEU 42 - HA TYR 70 far 0 63 0 - 9.7-10.4 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 2.7-3.4 9373=69, 9374/1.8=67...(16) QD2 LEU 116 + HB2 TYR 70 OK 90 90 100 100 3.3-3.9 9376=74, 2.1/9373=58...(19) QD2 LEU 69 - HB2 TYR 70 far 0 89 0 - 6.0-6.3 HB2 LEU 39 - HB2 TYR 70 far 0 96 0 - 9.4-11.3 Violated in 0 structures by 0.00 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 1.8-2.4 9374=81, 9373/1.8=68...(16) QD2 LEU 116 + HB3 TYR 70 OK 90 90 100 100 2.3-3.2 9376/1.8=65, 2.1/9374=61...(20) HB2 LEU 39 - HB2 PHE 38 far 0 66 0 - 4.8-6.4 QD2 LEU 69 - HB3 TYR 70 far 0 89 0 - 5.3-5.6 QD2 LEU 116 - HB2 PHE 38 far 0 61 0 - 6.3-7.1 QD1 LEU 116 - HB2 PHE 38 far 0 73 0 - 7.2-8.4 HB2 LEU 39 - HB3 TYR 70 far 0 96 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 8486 from cnoeabs.peaks (4.16, 6.70, 117.94 ppm; 5.38 A): 2 out of 6 assignments used, quality = 0.70: HG1 THR 74 + QE TYR 70 OK 60 96 100 63 4.7-5.3 8509/4698=50, ~9933=25 HA GLU 120 + QE TYR 70 OK 25 100 90 28 2.0-6.7 ~4606=11, ~5606=11, 4007/4.5=8 HA PHE 38 - QE TYR 70 far 5 97 5 - 5.5-7.8 HA CYS 121 - QE TYR 70 far 0 63 0 - 5.9-10.6 HA3 GLY 125 - QE TYR 70 far 0 100 0 - 7.6-12.1 HA LEU 126 - QE TYR 70 far 0 98 0 - 8.0-11.3 Violated in 0 structures by 0.00 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 - 8.1-9.0 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 4.1-4.2 2.2/8492=63, 8488/2.9=44...(11) Violated in 0 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 1.8-1.9 2.2/8491=84...(13) H LYS 76 - HA TYR 70 far 0 83 0 - 7.3-7.5 Violated in 0 structures by 0.00 A. Peak 8496 from cnoeabs.peaks (0.78, 2.97, 66.88 ppm; 3.98 A): 1 out of 15 assignments used, quality = 0.99: QG2 THR 74 + HA VAL 71 OK 99 99 100 100 3.6-3.8 9955=91, 3.0/8503=70...(9) QD2 LEU 72 - HA VAL 71 far 0 92 0 - 4.6-4.8 QG2 VAL 73 - HA VAL 82 far 0 43 0 - 5.4-5.8 QD1 LEU 72 - HA VAL 71 far 0 85 0 - 5.8-5.9 QD1 LEU 79 - HA VAL 82 far 0 60 0 - 5.9-6.2 QG2 VAL 73 - HA VAL 71 far 0 81 0 - 6.3-6.5 QG1 VAL 80 - HA VAL 82 far 0 44 0 - 6.7-6.8 QD2 LEU 126 - HA VAL 71 far 0 93 0 - 6.8-8.3 QD2 LEU 95 - HA VAL 71 far 0 100 0 - 7.0-7.2 QD1 LEU 72 - HA VAL 82 far 0 46 0 - 7.8-8.4 QD2 LEU 126 - HA VAL 82 far 0 52 0 - 8.4-8.9 QG2 THR 74 - HA VAL 82 far 0 59 0 - 8.6-8.8 QD1 ILE 136 - HA VAL 82 far 0 44 0 - 8.7-8.8 QD1 LEU 79 - HA VAL 71 far 0 100 0 - 9.3-9.8 QD2 LEU 72 - HA VAL 82 far 0 51 0 - 9.6-10.1 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 6 assignments used, quality = 1.00: HB2 TYR 70 + HA VAL 71 OK 98 98 100 100 4.4-5.1 6724/2.9=98...(11) HA VAL 80 + HA VAL 82 OK 61 61 100 100 6.7-6.7 2411/3.6=96...(7) HA LEU 79 + HA VAL 82 OK 51 51 100 100 5.8-5.9 6886/2.9=100...(6) HA ALA 105 - HA VAL 82 far 0 28 0 - 8.6-9.0 HD2 ARG 109 - HA VAL 82 far 0 35 0 - 9.7-11.1 HA LEU 79 - HA VAL 71 far 0 92 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 8502 from cnoeabs.peaks (3.84, 2.97, 66.88 ppm; 4.76 A increased from 4.48 A): 1 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=91, 6787/6786=60...(19) HA MET 68 - HA VAL 71 far 0 100 0 - 5.2-5.3 HA LEU 66 - HA VAL 71 far 0 83 0 - 9.0-9.3 HA LEU 72 - HA VAL 82 far 0 60 0 - 9.2-9.7 HB2 SER 127 - HA VAL 82 far 0 61 0 - 9.4-9.8 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 6 assignments used, quality = 0.85: HG1 THR 74 + HA VAL 71 OK 85 96 100 89 2.6-2.8 8610/6772=40...(8) HA TRP 88 - HA VAL 82 far 0 55 0 - 5.3-5.9 HA PHE 67 - HA VAL 71 far 0 96 0 - 6.3-6.5 HA GLU 120 - HA VAL 71 far 0 85 0 - 8.4-8.8 HA PHE 38 - HA VAL 71 far 0 95 0 - 9.9-10.7 HG1 THR 74 - HA VAL 82 far 0 55 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 8504 from cnoeabs.peaks (2.73, 0.24, 22.24 ppm; 5.11 A increased from 4.31 A): 1 out of 3 assignments used, quality = 1.00: HB3 TYR 70 + QG2 VAL 71 OK 100 100 100 100 4.3-4.9 1.8/8505=91...(13) HB2 PHE 38 - QG2 VAL 71 far 10 100 10 - 5.3-5.8 HB3 GLU 120 - QG2 VAL 71 far 0 100 0 - 7.7-9.9 Violated in 0 structures by 0.00 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 3.2-4.7 1.8/8504=70, 4.4/2092=70...(13) HA LEU 39 - QG2 VAL 71 far 0 96 0 - 7.7-8.3 HA LEU 79 - QG2 VAL 71 far 0 99 0 - 9.9-10.3 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 2.5-2.9 8439=65, 2085/2.1=51...(15) HA LEU 72 - QG2 VAL 71 far 0 97 0 - 5.4-5.4 HA LEU 66 - QG2 VAL 71 far 0 93 0 - 6.7-6.9 Violated in 0 structures by 0.00 A. Peak 8507 from cnoeabs.peaks (4.18, 0.24, 22.24 ppm; 3.90 A increased from 3.67 A): 1 out of 5 assignments used, quality = 0.84: HA PHE 67 + QG2 VAL 71 OK 84 87 100 97 3.7-3.8 3.7/8524=50, 4.9/8506=40...(14) HG1 THR 74 - QG2 VAL 71 far 0 99 0 - 4.6-4.8 HA PHE 38 - QG2 VAL 71 far 0 99 0 - 7.1-7.7 HA GLU 120 - QG2 VAL 71 far 0 95 0 - 8.1-8.6 HA LYS 76 - QG2 VAL 71 far 0 73 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 8508 from cnoeabs.peaks (3.84, 0.58, 20.44 ppm; 3.49 A increased from 3.28 A): 2 out of 3 assignments used, quality = 1.00: HA LEU 72 + QG1 VAL 71 OK 100 100 100 100 3.2-3.5 2142/8515=58...(19) HA MET 68 + QG1 VAL 71 OK 50 100 50 100 3.7-3.8 8438=76, 8506/2.1=75...(13) HA LEU 66 - QG1 VAL 71 far 0 83 0 - 8.6-8.8 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 5 assignments used, quality = 0.99: HG1 THR 74 + QG1 VAL 71 OK 99 100 100 99 3.8-4.1 8503/2081=60...(15) HA PHE 67 - QG1 VAL 71 far 0 60 0 - 6.2-6.4 HA LYS 76 - QG1 VAL 71 far 0 95 0 - 7.8-8.1 HA PHE 38 - QG1 VAL 71 far 0 100 0 - 9.4-9.9 HA GLU 120 - QG1 VAL 71 far 0 100 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 8510 from cnoeabs.peaks (3.97, 0.58, 20.44 ppm; 5.49 A increased from 5.17 A): 1 out of 3 assignments used, quality = 1.00: HA GLU 75 + QG1 VAL 71 OK 100 100 100 100 5.1-5.5 3.0/9894=87...(7) HA3 GLY 94 - QG1 VAL 71 poor 18 89 20 - 5.6-6.4 HA LEU 69 - QG1 VAL 71 far 0 73 0 - 6.2-6.4 Violated in 1 structures by 0.00 A. Peak 8512 from cnoeabs.peaks (2.28, 0.58, 20.44 ppm; 4.33 A increased from 3.85 A): 1 out of 4 assignments used, quality = 0.98: HG3 GLU 75 + QG1 VAL 71 OK 98 99 100 99 4.0-4.2 8643=68, 3.0/9894=61...(9) HG2 GLU 90 - QG1 VAL 71 far 0 99 0 - 7.6-10.8 HG2 GLU 120 - QG1 VAL 71 far 0 87 0 - 8.3-10.2 HG3 GLU 90 - QG1 VAL 71 far 0 73 0 - 8.4-10.3 Violated in 0 structures by 0.00 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 3.2-3.5 8631=87, 1.8/8638=82...(13) HB VAL 73 - QG1 VAL 71 far 0 98 0 - 6.4-6.6 HG2 PRO 33 - QG1 VAL 71 far 0 97 0 - 9.6-11.4 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 2.8-3.0 8425=99, 8426/2.1=74...(18) HB3 LEU 69 - QG1 VAL 71 far 0 99 0 - 7.5-7.6 HB3 LYS 93 - QG1 VAL 71 far 0 81 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 8515 from cnoeabs.peaks (0.75, 0.58, 20.44 ppm; 3.10 A): 1 out of 6 assignments used, quality = 0.94: QD2 LEU 72 + QG1 VAL 71 OK 94 95 100 99 2.4-2.8 2.1/10171=46...(19) QD1 LEU 72 - QG1 VAL 71 far 0 98 0 - 3.5-3.8 QD2 LEU 95 - QG1 VAL 71 far 0 60 0 - 5.5-5.7 QG2 VAL 73 - QG1 VAL 71 far 0 99 0 - 6.3-6.5 QD2 LEU 108 - QG1 VAL 71 far 0 87 0 - 8.8-9.2 QD1 LEU 108 - QG1 VAL 71 far 0 100 0 - 9.6-9.8 Violated in 0 structures by 0.00 A. Peak 8516 from cnoeabs.peaks (0.77, 0.24, 22.24 ppm; 4.17 A increased from 3.51 A): 1 out of 8 assignments used, quality = 0.98: QD2 LEU 72 + QG2 VAL 71 OK 98 98 100 100 3.9-4.1 10999=91, 8424/8426=81...(18) QG2 THR 74 - QG2 VAL 71 far 0 95 0 - 4.6-4.8 QD2 LEU 95 - QG2 VAL 71 far 0 99 0 - 5.3-5.5 QD1 LEU 72 - QG2 VAL 71 far 0 95 0 - 5.5-5.7 QG2 VAL 73 - QG2 VAL 71 far 0 92 0 - 6.2-6.4 QD2 LEU 126 - QG2 VAL 71 far 0 83 0 - 7.6-8.8 QD1 LEU 79 - QG2 VAL 71 far 0 97 0 - 8.8-9.4 QD1 LEU 108 - QG2 VAL 71 far 0 73 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 8517 from cnoeabs.peaks (0.99, 0.24, 22.24 ppm; 5.57 A increased from 4.69 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 116 + QG2 VAL 71 OK 100 100 100 100 5.0-5.6 8494/2092=84...(9) QD2 LEU 116 + QG2 VAL 71 OK 76 90 85 100 5.7-6.0 11092=71, 2.1/10699=66...(7) QD2 LEU 69 - QG2 VAL 71 far 0 89 0 - 6.9-7.2 HB2 LEU 39 - QG2 VAL 71 far 0 96 0 - 8.5-9.3 Violated in 0 structures by 0.00 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 3.2-3.4 8426=94, 8425/2.1=81...(15) HB3 LEU 69 - QG2 VAL 71 far 0 98 0 - 5.9-6.2 HB2 LYS 36 - QG2 VAL 71 far 0 76 0 - 9.8-10.9 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 = 0.99: HD2 PRO 57 + QD1 LEU 66 OK 96 97 100 98 3.6-4.2 2.3/10592=75...(11) HD3 PRO 57 + QD1 LEU 66 OK 84 95 90 99 4.3-4.8 2.3/10592=75...(13) HB3 PHE 38 - QD1 LEU 66 far 0 60 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 8522 from cnoeabs.peaks (7.48, 0.24, 22.24 ppm; 4.30 A increased from 4.05 A): 1 out of 1 assignment used, quality = 0.99: H TYR 70 + QG2 VAL 71 OK 99 99 100 100 4.0-4.2 8483=89, 6722/2092=80...(16) Violated in 0 structures by 0.00 A. Peak 8523 from cnoeabs.peaks (7.07, 0.24, 22.24 ppm; 3.28 A): 2 out of 3 assignments used, quality = 0.98: QD TYR 70 + QG2 VAL 71 OK 87 99 100 88 2.3-3.0 2.6/8505=33, 2.6/8504=28...(10) QE PHE 67 + QG2 VAL 71 OK 81 89 100 91 2.0-3.2 2.2/8525=53, 2.2/8524=51...(13) H MET 68 - QG2 VAL 71 far 0 100 0 - 4.0-4.4 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 2.0-3.5 8414/8426=49...(14) Violated in 0 structures by 0.00 A. Peak 8525 from cnoeabs.peaks (6.97, 0.24, 22.24 ppm; 3.74 A increased from 3.52 A): 1 out of 3 assignments used, quality = 0.63: HZ PHE 67 + QG2 VAL 71 OK 63 76 100 83 3.1-3.7 3.8/8524=46, 2.2/8523=38...(7) QD PHE 38 - QG2 VAL 71 far 0 96 0 - 4.7-5.1 QE PHE 43 - QG2 VAL 71 far 0 81 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 8527 from cnoeabs.peaks (7.06, 0.58, 20.44 ppm; 4.54 A): 2 out of 3 assignments used, quality = 1.00: QE PHE 67 + QG1 VAL 71 OK 98 99 100 98 3.4-4.5 ~8525=59, ~8524=58...(10) QD TYR 70 + QG1 VAL 71 OK 82 87 95 99 4.4-4.9 5.0/6731=49, 8523/2.1=47...(11) H MET 68 - QG1 VAL 71 far 0 99 0 - 5.9-6.0 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 - 6.9-7.2 Violated in 20 structures by 2.32 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 - 6.1-6.4 QE TYR 112 - QG1 VAL 71 far 0 100 0 - 7.0-7.3 Violated in 20 structures by 1.23 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 2.9-3.1 8537/1.8=81, 8541/3.1=68...(28) 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 2.1-2.6 11533/2009=82...(46) HB2 LEU 108 - HB3 LEU 72 far 0 100 0 - 7.8-8.1 QD2 LEU 29 - HB3 LEU 72 far 0 97 0 - 8.9-9.5 HB2 LEU 64 - HB3 LEU 72 far 0 99 0 - 9.8-11.2 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 2.2-2.7 8535/1.8=81, 3.3/8537=78...(47) HB2 LEU 108 - HB2 LEU 72 far 0 100 0 - 7.8-8.2 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 1.8-1.9 8534/1.8=72...(28) 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 3.7-3.8 8990=97, 8541/3.8=71...(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 2 assignments used, quality = 0.78: QG2 ILE 91 + HA LEU 72 OK 78 78 100 100 4.4-4.6 3.3/8990=77, 8580/3.6=75...(27) QD1 LEU 29 - HA LEU 72 far 0 95 0 - 9.5-10.2 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 2 assignments used, quality = 1.00: QD1 ILE 91 + QD1 LEU 72 OK 100 100 100 100 2.8-3.2 8542/2.1=49...(31) QD1 ILE 91 - QD1 LEU 108 far 0 89 0 - 4.8-5.0 Violated in 0 structures by 0.00 A. Peak 8542 from cnoeabs.peaks (0.32, 0.76, 22.25 ppm; 4.38 A increased from 3.50 A): 1 out of 4 assignments used, quality = 1.00: QD1 ILE 91 + QD2 LEU 72 OK 100 100 100 100 4.1-4.3 8541/2.1=89...(23) QD1 ILE 91 - QD2 LEU 95 poor 9 45 20 - 4.6-4.8 QD2 LEU 42 - QD2 LEU 95 far 0 39 0 - 7.7-8.3 QD2 LEU 42 - QD2 LEU 72 far 0 95 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 8545 from cnoeabs.peaks (7.82, 0.76, 26.47 ppm; 4.43 A increased from 3.93 A): 1 out of 3 assignments used, quality = 0.99: H GLY 94 + QD1 LEU 72 OK 99 100 100 99 4.0-4.5 3.0/9258=69, 8546/2.1=56...(14) H THR 110 - QD1 LEU 108 far 0 86 0 - 6.1-6.4 H GLY 94 - QD1 LEU 108 far 0 88 0 - 6.4-6.6 Violated in 1 structures by 0.00 A. Peak 8546 from cnoeabs.peaks (7.82, 0.76, 22.25 ppm; 4.02 A): 2 out of 3 assignments used, quality = 0.97: H GLY 94 + QD2 LEU 72 OK 94 100 95 99 3.8-4.3 3.0/9053=69, 8545/2.1=62...(13) H GLY 94 + QD2 LEU 95 OK 43 44 100 98 3.7-3.9 7110/7119=60, 9049=42...(19) H LEU 26 - QD2 LEU 95 far 0 40 0 - 9.4-10.0 Violated in 0 structures by 0.00 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 4.1-4.5 8553/2.1=98, 8551/2.1=88...(12) Violated in 0 structures by 0.00 A. Peak 8550 from cnoeabs.peaks (6.80, 2.12, 30.80 ppm; 4.94 A): 1 out of 4 assignments used, quality = 0.95: QE TYR 112 + HB VAL 73 OK 95 95 100 100 2.3-3.2 8552/2.1=95, 8554/2.1=94...(14) H LYS 76 - HB VAL 73 far 0 100 0 - 5.6-5.6 HZ2 TRP 88 - HB VAL 73 far 0 63 0 - 7.0-7.6 QD PHE 67 - HB VAL 73 far 0 71 0 - 8.7-9.4 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 = 0.68: QD TYR 112 + QG1 VAL 73 OK 68 68 100 100 3.4-3.9 8553/2.1=71, 2.2/8552=68...(17) Violated in 1 structures by 0.00 A. Peak 8552 from cnoeabs.peaks (6.80, 0.11, 19.31 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.90: QE TYR 112 + QG1 VAL 73 OK 90 90 100 100 2.6-2.9 8554/2.1=71, 2.2/8551=69...(16) H LYS 76 - QG1 VAL 73 far 0 99 0 - 4.5-4.6 HZ2 TRP 88 - QG1 VAL 73 far 0 71 0 - 4.7-5.1 QD PHE 67 - QG1 VAL 73 far 0 78 0 - 9.0-9.5 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 92 100 100 2.6-3.2 2.2/8554=60, 8551/2.1=56...(15) HE21 GLN 111 - QG2 VAL 73 far 0 60 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 8554 from cnoeabs.peaks (6.80, 0.76, 23.82 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.83: QE TYR 112 + QG2 VAL 73 OK 83 83 100 100 2.2-3.1 2.2/8553=73, 8552/2.1=68...(15) HZ2 TRP 88 - QG2 VAL 73 poor 16 81 20 - 4.0-4.5 H LYS 76 - QG2 VAL 73 far 0 96 0 - 5.3-5.4 QD PHE 67 - QG2 VAL 73 far 0 87 0 - 8.1-8.6 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 2.0-2.4 2.4/8556=60...(13) 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 2.2-2.7 2.4/8555=70, 2.5/8554=55...(11) 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 2.3-2.7 8692=99, 6834/8681=52...(16) 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 3.1-3.3 8681=96, 6836/8692=76...(11) H GLU 81 - HA THR 74 far 0 81 0 - 6.5-6.8 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 3.7-3.9 6799/3.6=72, 6804=72...(9) QE TYR 112 - HA THR 74 far 0 95 0 - 5.8-6.2 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 3.3-3.5 8703=97, 3.0/8570=67...(11) 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 2.5-2.7 8713=97, 2.8/8715=60...(13) 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 3 assignments used, quality = 0.94: HA3 GLY 78 + QG1 VAL 73 OK 78 78 100 100 2.7-4.0 1.8/8570=88, 3.0/8561=61...(10) HA TYR 70 + QG1 VAL 73 OK 74 76 100 97 3.4-3.7 8574/2.1=56, 2060/2.1=34...(12) HA PRO 118 - QG1 VAL 73 far 0 81 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 8567 from cnoeabs.peaks (4.18, 0.11, 19.31 ppm; 4.90 A increased from 4.61 A): 1 out of 7 assignments used, quality = 0.97: HG1 THR 74 + QG1 VAL 73 OK 97 97 100 100 4.6-4.7 8610/6778=85...(9) HA GLU 120 - QG1 VAL 73 far 0 89 0 - 6.1-6.7 HA TRP 88 - QG1 VAL 73 far 0 97 0 - 6.3-6.5 HA LYS 76 - QG1 VAL 73 far 0 63 0 - 6.4-6.5 HA CYS 121 - QG1 VAL 73 far 0 99 0 - 7.5-8.0 HA PHE 67 - QG1 VAL 73 far 0 93 0 - 8.5-8.8 HA3 GLY 125 - QG1 VAL 73 far 0 68 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 8569 from cnoeabs.peaks (3.40, 0.11, 19.31 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: HA THR 74 + QG1 VAL 73 OK 100 100 100 100 3.1-3.2 8604=90, 3.0/6778=71...(19) HB3 TYR 112 - QG1 VAL 73 far 0 97 0 - 4.7-5.1 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 = 0.94: HA LEU 79 + QG1 VAL 73 OK 83 85 100 98 1.9-2.1 8715=63, 2.8/8713=47...(13) HA2 GLY 78 + QG1 VAL 73 OK 62 71 95 92 2.5-3.8 1.8/8566=42, 3.0/8561=41...(9) HA VAL 80 - QG1 VAL 73 far 0 57 0 - 5.8-5.9 HD2 ARG 109 - QG1 VAL 73 far 0 99 0 - 7.3-8.2 HA ALA 105 - QG1 VAL 73 far 0 100 0 - 8.5-8.8 HA TYR 119 - QG1 VAL 73 far 0 76 0 - 9.6-10.0 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 3.2-3.3 2037/8595=78...(11) HA MET 113 - QG2 VAL 73 far 0 99 0 - 7.0-7.3 HA GLU 75 - QG2 VAL 73 far 0 93 0 - 7.7-7.7 HA GLU 81 - QG2 VAL 73 far 0 57 0 - 7.9-8.3 HB THR 107 - QG2 VAL 73 far 0 71 0 - 8.9-9.2 HB3 SER 127 - QG2 VAL 73 far 0 100 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 8574 from cnoeabs.peaks (4.30, 0.76, 23.82 ppm; 4.58 A): 1 out of 4 assignments used, quality = 0.76: HA TYR 70 + QG2 VAL 73 OK 76 76 100 100 3.4-3.7 9371/10227=51...(12) HA3 GLY 78 - QG2 VAL 73 far 0 78 0 - 5.3-6.5 HA ARG 89 - QG2 VAL 73 far 0 99 0 - 8.0-8.3 HA LEU 95 - QG2 VAL 73 far 0 57 0 - 8.5-9.0 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 2.1-2.4 8985=99, 8977/2161=61...(38) 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 2.0-2.3 8804=99, 8585/2174=59...(38) QD2 LEU 132 - HA VAL 73 far 0 85 0 - 9.9-10.1 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 3.8-3.9 6759/3.0=80...(23) HG2 LYS 76 + HA VAL 73 OK 96 97 100 100 3.1-3.9 8800/8804=73...(11) QD1 LEU 69 - HA VAL 73 far 0 98 0 - 5.7-5.8 HB3 LEU 108 - HA VAL 73 far 0 97 0 - 7.9-8.4 QG2 THR 92 - HA VAL 73 far 0 81 0 - 8.1-8.2 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 4 assignments used, quality = 1.00: QG2 VAL 82 + QG1 VAL 73 OK 100 100 100 100 2.1-2.3 8797=92, 8594/2.1=53...(39) QD2 LEU 132 - QG1 VAL 73 far 0 78 0 - 6.3-6.4 HG3 LYS 123 - QG1 VAL 73 far 0 63 0 - 9.8-10.4 HG2 LYS 114 - QG1 VAL 73 far 0 65 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 8586 from cnoeabs.peaks (0.31, 0.11, 19.31 ppm; 3.99 A increased from 3.76 A): 1 out of 2 assignments used, quality = 0.90: QD1 ILE 91 + QG1 VAL 73 OK 90 90 100 100 3.9-4.1 8593/2.1=88, 8978=74...(35) QD2 LEU 42 - QG1 VAL 73 far 0 100 0 - 7.9-8.3 Violated in 3 structures by 0.01 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 3.9-4.1 3.8/8715=53, 3.1/8591=53...(15) QD1 LEU 126 + QG1 VAL 73 OK 97 97 100 100 3.4-3.9 10249=83, 6850/8562=51...(13) QD2 LEU 64 - QG1 VAL 73 far 0 100 0 - 7.2-7.7 Violated in 0 structures by 0.00 A. Peak 8588 from cnoeabs.peaks (0.97, 0.11, 19.31 ppm; 5.18 A increased from 4.88 A): 1 out of 3 assignments used, quality = 0.83: QD1 LEU 116 + QG1 VAL 73 OK 83 85 100 98 4.5-5.0 10227/2.1=72...(9) HG12 ILE 136 - QG1 VAL 73 far 0 83 0 - 8.5-8.8 QD1 LEU 29 - QG1 VAL 73 far 0 98 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 8589 from cnoeabs.peaks (1.17, 0.11, 19.31 ppm; 5.38 A increased from 4.30 A): 3 out of 5 assignments used, quality = 1.00: QD1 LEU 69 + QG1 VAL 73 OK 100 100 100 100 5.3-5.5 8595/2.1=100...(18) HB2 LEU 72 + QG1 VAL 73 OK 100 100 100 100 5.6-5.7 6759/2173=86...(17) HG2 LYS 76 + QG1 VAL 73 OK 100 100 100 100 4.9-5.5 11055/8585=87...(19) HB3 LEU 108 - QG1 VAL 73 far 0 89 0 - 6.7-7.1 QG2 THR 92 - QG1 VAL 73 far 0 92 0 - 7.8-8.0 Violated in 0 structures by 0.00 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 3.2-3.5 2.1/8585=93, 8596/2.1=75...(29) HB2 ARG 109 - QG1 VAL 73 far 0 100 0 - 6.5-8.4 HB2 LEU 69 - QG1 VAL 73 far 0 100 0 - 6.6-6.8 HG LEU 116 - QG1 VAL 73 far 0 81 0 - 6.7-7.3 HG LEU 132 - QG1 VAL 73 far 0 100 0 - 8.4-8.6 Violated in 0 structures by 0.00 A. Peak 8591 from cnoeabs.peaks (1.53, 0.11, 19.31 ppm; 4.41 A): 1 out of 6 assignments used, quality = 0.88: HB3 LEU 79 + QG1 VAL 73 OK 88 89 100 99 3.7-3.9 3.0/8715=78, 3.6/8562=68...(15) HG3 LYS 76 - QG1 VAL 73 far 0 99 0 - 5.4-5.6 HD2 LYS 76 - QG1 VAL 73 far 0 100 0 - 6.7-7.3 QB ALA 135 - QG1 VAL 73 far 0 97 0 - 6.9-7.2 HG3 LYS 85 - QG1 VAL 73 far 0 95 0 - 7.1-7.4 HB2 LYS 123 - QG1 VAL 73 far 0 89 0 - 8.7-9.4 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 4.0-4.2 8657/8585=93...(18) HG LEU 69 + QG1 VAL 73 OK 98 98 100 100 4.7-4.9 8471/2.1=97, ~8595=95...(16) HB3 LEU 126 + QG1 VAL 73 OK 96 97 100 98 5.4-6.2 3.1/10249=95...(3) HB3 MET 68 - QG1 VAL 73 far 0 65 0 - 9.0-9.1 HB3 LYS 85 - QG1 VAL 73 far 0 97 0 - 9.0-9.9 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 2.3-2.8 8977=99, 2989/8970=46...(31) QD2 LEU 42 - QG2 VAL 73 far 0 95 0 - 7.7-8.0 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 2.4-2.8 8797/2.1=71...(32) QD2 LEU 132 - QG2 VAL 73 far 0 57 0 - 7.3-7.5 HG2 LYS 114 - QG2 VAL 73 far 0 85 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 8595 from cnoeabs.peaks (1.17, 0.76, 23.82 ppm; 3.35 A increased from 2.68 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 69 + QG2 VAL 73 OK 100 100 100 100 3.2-3.3 9894/8970=56...(24) HB2 LEU 72 - QG2 VAL 73 far 0 100 0 - 3.7-3.9 HG2 LYS 76 - QG2 VAL 73 far 0 100 0 - 4.6-5.3 HB3 LEU 108 - QG2 VAL 73 far 0 89 0 - 5.0-5.3 QG2 THR 92 - QG2 VAL 73 far 0 92 0 - 5.8-5.9 QD1 LEU 26 - QG2 VAL 73 far 0 97 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 8596 from cnoeabs.peaks (1.41, 0.76, 23.82 ppm; 3.85 A): 1 out of 4 assignments used, quality = 0.84: HG12 ILE 91 + QG2 VAL 73 OK 84 89 95 100 3.7-4.2 2.1/8977=94...(28) HB2 LEU 69 - QG2 VAL 73 far 0 71 0 - 4.5-4.7 HB2 ARG 109 - QG2 VAL 73 far 0 63 0 - 5.9-7.6 HG LEU 116 - QG2 VAL 73 far 0 99 0 - 6.1-6.8 Violated in 4 structures by 0.03 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 2.4-2.7 2.1/8595=78, 8471=59...(19) HB3 LYS 76 - QG2 VAL 73 far 0 100 0 - 4.6-4.8 HB3 LEU 126 - QG2 VAL 73 far 0 81 0 - 8.0-8.8 HB2 LYS 93 - QG2 VAL 73 far 0 85 0 - 8.8-9.4 HB3 LYS 93 - QG2 VAL 73 far 0 60 0 - 9.0-9.3 HB3 LYS 85 - QG2 VAL 73 far 0 100 0 - 9.3-10.2 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 2.0-2.4 9493=99, 9492/3.0=64...(17) QD2 LEU 79 - HA THR 74 far 0 93 0 - 7.6-7.8 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 3.1-3.2 8569=100, 6778/3.0=74...(19) 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 2.7-3.0 9492=100, 9493/3.0=68...(12) QD2 LEU 79 - HB THR 74 far 0 83 0 - 9.0-9.3 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 2.2-3.9 3.0/8692=83, 1.8/8609=73...(12) 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 3.4-3.4 4.1=100 HA LYS 76 - HA THR 74 far 0 73 0 - 6.2-6.3 HA LEU 126 - HA THR 74 far 0 65 0 - 6.4-7.4 HA GLU 120 - HA THR 74 far 0 95 0 - 7.0-7.6 HA CYS 121 - HA THR 74 far 0 97 0 - 8.3-9.1 HA3 GLY 125 - HA THR 74 far 0 78 0 - 9.6-10.2 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 2.4-3.9 3.0/8692=87, 1.8/8607=83...(14) HA TYR 70 - HA THR 74 far 0 65 0 - 5.5-5.7 Violated in 0 structures by 0.00 A. Peak 8614 from cnoeabs.peaks (0.09, 0.78, 22.22 ppm; 4.31 A): 2 out of 5 assignments used, quality = 0.95: QG1 VAL 73 + QG2 THR 74 OK 85 85 100 100 2.7-2.8 4.4/2196=61, 2.1/8613=59...(17) QG1 VAL 73 + QD1 LEU 79 OK 69 69 100 100 2.4-2.9 8739/2.1=67...(19) QG1 VAL 73 - QD2 LEU 126 far 0 73 0 - 4.7-5.8 QG1 VAL 73 - QG1 VAL 80 far 0 44 0 - 6.5-6.5 QG1 VAL 73 - QD2 LEU 95 far 0 47 0 - 6.7-7.1 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 20 assignments used, quality = 0.76: HG1 THR 74 + QG2 THR 74 OK 76 76 100 100 2.6-2.7 3.0=100 HA GLU 120 - QG2 THR 74 far 0 57 0 - 4.0-4.3 HG1 THR 74 - QD2 LEU 126 far 0 65 0 - 4.8-6.3 HA LEU 64 - QD2 LEU 95 far 0 42 0 - 5.0-5.5 HA LYS 93 - QD2 LEU 95 far 0 37 0 - 5.7-5.8 HA ALA 134 - QG1 VAL 80 far 0 47 0 - 5.9-6.3 HA CYS 121 - QD2 LEU 126 far 0 90 0 - 6.0-6.9 HA TRP 88 - QD1 LEU 79 far 0 60 0 - 6.2-6.5 HA CYS 121 - QG2 THR 74 far 0 99 0 - 6.2-6.8 HA PHE 67 - QD2 LEU 95 far 0 63 0 - 6.2-6.4 HA GLU 120 - QD2 LEU 126 far 0 48 0 - 6.3-7.1 HA TRP 88 - QD2 LEU 95 far 0 41 0 - 6.9-7.5 HA PHE 67 - QG2 THR 74 far 0 100 0 - 7.0-7.3 HG1 THR 74 - QD2 LEU 95 far 0 41 0 - 7.8-8.0 HA GLU 120 - QD1 LEU 79 far 0 44 0 - 8.0-8.4 HG1 THR 74 - QD1 LEU 79 far 0 60 0 - 8.0-8.5 HA CYS 121 - QG1 VAL 80 far 0 57 0 - 8.3-9.2 HA CYS 121 - QD1 LEU 79 far 0 85 0 - 8.4-9.1 HA PHE 38 - QG2 THR 74 far 0 73 0 - 8.9-9.8 HA TRP 88 - QG2 THR 74 far 0 76 0 - 9.7-9.9 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 2.7-2.8 2.8=100 HA GLU 120 - HB THR 74 far 0 95 0 - 6.6-6.9 HA LEU 126 - HB THR 74 far 0 65 0 - 6.7-7.6 HA LYS 76 - HB THR 74 far 0 73 0 - 7.5-7.6 HA CYS 121 - HB THR 74 far 0 97 0 - 8.5-9.3 HA3 GLY 125 - HB THR 74 far 0 78 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 8629 from cnoeabs.peaks (1.15, 2.12, 28.78 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.96: HG2 LYS 76 + HB2 GLU 75 OK 96 96 100 100 4.7-5.0 6814/6807=71...(16) HB2 LEU 72 - HB2 GLU 75 far 0 93 0 - 5.3-5.5 QD1 LEU 69 - HB2 GLU 75 far 0 93 0 - 8.8-9.0 Violated in 3 structures by 0.01 A. Peak 8630 from cnoeabs.peaks (0.76, 2.12, 28.78 ppm; 4.03 A): 1 out of 7 assignments used, quality = 1.00: QD1 LEU 72 + HB2 GLU 75 OK 100 100 100 100 3.6-3.8 8637/1.8=65, 8633/3.0=61...(19) QD2 LEU 72 - HB2 GLU 75 far 0 99 0 - 4.4-4.6 QG2 THR 74 - HB2 GLU 75 far 0 63 0 - 5.5-5.5 QG2 VAL 73 - HB2 GLU 75 far 0 100 0 - 6.8-6.9 QD2 LEU 95 - HB2 GLU 75 far 0 78 0 - 7.9-8.2 QD1 LEU 79 - HB2 GLU 75 far 0 68 0 - 9.9-10.3 QD1 LEU 79 - HG3 PRO 118 far 0 41 0 - 9.9-10.3 Violated in 0 structures by 0.00 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 3.2-3.5 8638/1.8=65, 8513=57...(13) QD1 LEU 66 - HG3 PRO 118 far 0 69 0 - 8.7-9.5 QD1 LEU 132 - HG3 PRO 118 far 0 56 0 - 9.9-10.4 Violated in 0 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 - 5.1-5.4 Violated in 20 structures by 1.78 A. Peak 8633 from cnoeabs.peaks (0.76, 2.20, 36.56 ppm; 4.34 A): 1 out of 8 assignments used, quality = 0.99: QD1 LEU 72 + HG2 GLU 75 OK 99 99 100 100 2.8-3.0 8630/3.0=65, 3.8/8645=59...(15) QD2 LEU 72 - HG2 GLU 75 far 0 100 0 - 4.9-5.1 QG2 VAL 73 - HG2 GLU 75 far 0 98 0 - 6.0-6.1 QG2 THR 74 - HG2 GLU 75 far 0 85 0 - 6.3-6.4 QD2 LEU 126 - HG2 GLU 75 far 0 68 0 - 6.6-7.6 QD2 LEU 95 - HG2 GLU 75 far 0 95 0 - 7.8-8.2 QD1 LEU 79 - HG2 GLU 75 far 0 89 0 - 9.1-9.4 QD1 LEU 108 - HG2 GLU 75 far 0 87 0 - 9.6-9.9 Violated in 0 structures by 0.00 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 2.2-2.5 8629/3.0=81, 4.1/8646=80...(13) HB2 LEU 72 + HG2 GLU 75 OK 85 85 100 100 4.3-4.4 3.0/8645=94, 3.1/8633=92...(28) QD1 LEU 69 - HG2 GLU 75 far 0 85 0 - 8.3-8.6 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 3.9-4.1 2285/8646=58...(17) HD2 LYS 76 + HG2 GLU 75 OK 100 100 100 100 2.0-3.0 9970/1.8=85...(20) HG3 LYS 85 - HG2 GLU 75 far 0 99 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 8636 from cnoeabs.peaks (1.15, 1.98, 28.78 ppm; 5.53 A increased from 4.91 A): 1 out of 2 assignments used, quality = 0.92: HG2 LYS 76 + HB3 GLU 75 OK 92 92 100 100 5.1-5.4 8629/1.8=93...(17) HB2 LEU 72 - HB3 GLU 75 far 0 89 0 - 6.4-6.6 Violated in 0 structures by 0.00 A. Peak 8637 from cnoeabs.peaks (0.75, 1.98, 28.78 ppm; 4.43 A increased from 3.73 A): 1 out of 3 assignments used, quality = 0.97: QD1 LEU 72 + HB3 GLU 75 OK 97 97 100 100 4.2-4.3 8630/1.8=87...(19) QD2 LEU 72 - HB3 GLU 75 far 0 93 0 - 5.3-5.6 QG2 VAL 73 - HB3 GLU 75 far 0 99 0 - 8.0-8.0 Violated in 0 structures by 0.00 A. Peak 8638 from cnoeabs.peaks (0.57, 1.98, 28.78 ppm; 4.62 A increased from 4.35 A): 1 out of 1 assignment used, quality = 0.98: QG1 VAL 71 + HB3 GLU 75 OK 98 99 100 100 4.3-4.6 8631/1.8=88, 8512/3.0=68...(9) Violated in 2 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 0 99 0 - 6.2-6.3 Violated in 20 structures by 1.30 A. Peak 8640 from cnoeabs.peaks (3.84, 2.29, 36.56 ppm; 4.21 A): 2 out of 10 assignments used, quality = 0.99: HA LEU 72 + HG3 GLU 75 OK 96 96 100 100 2.0-2.1 8645/1.8=79...(15) HB2 SER 127 + HG2 GLU 131 OK 67 67 100 100 3.4-4.4 1.8/2232=98, 9501/1.8=68...(10) HB2 SER 127 - HG2 GLU 120 far 0 79 0 - 5.4-9.1 HA LEU 72 - HG2 GLU 90 far 0 34 0 - 5.4-9.1 HA GLN 133 - HG2 GLU 131 far 0 68 0 - 7.2-7.2 HD2 PRO 118 - HG2 GLU 120 far 0 77 0 - 7.6-8.6 HA MET 68 - HG3 GLU 75 far 0 100 0 - 7.7-8.0 HA MET 68 - HG2 GLU 90 far 0 38 0 - 9.4-13.3 HA LEU 72 - HG2 GLU 120 far 0 73 0 - 9.4-11.0 HA LEU 66 - HG2 GLU 120 far 0 71 0 - 10.0-11.5 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 11 assignments used, quality = 1.00: HG2 LYS 76 + HG3 GLU 75 OK 100 100 100 100 3.5-3.7 3.0/9970=80...(18) HB2 LEU 72 + HG3 GLU 75 OK 100 100 100 100 3.9-4.1 3.1/8642=65, ~8645=56...(29) HG2 LYS 76 - HG2 GLU 90 far 2 39 5 - 4.7-6.7 HB2 LEU 72 - HG2 GLU 90 far 2 38 5 - 3.7-7.3 QD1 LEU 69 - HG2 GLU 90 far 0 38 0 - 6.6-9.6 QG2 THR 92 - HG2 GLU 90 far 0 36 0 - 6.7-8.6 QD1 LEU 69 - HG3 GLU 75 far 0 100 0 - 8.1-8.3 QD1 LEU 69 - HG2 GLU 120 far 0 80 0 - 8.7-9.7 HG2 LYS 76 - HG2 GLU 120 far 0 80 0 - 9.7-10.7 HB3 LEU 108 - HG2 GLU 90 far 0 24 0 - 9.8-11.7 HB2 LEU 72 - HG2 GLU 120 far 0 80 0 - 9.9-11.1 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 20 assignments used, quality = 0.77: QD1 LEU 72 + HG3 GLU 75 OK 71 73 100 97 1.9-2.0 8630/2214=44...(14) QD2 LEU 72 + HG3 GLU 75 OK 21 63 35 98 3.6-3.9 ~8633=37, 8515/8512=34...(17) QD1 LEU 87 - HG2 GLU 90 far 2 22 10 - 3.6-5.6 QD1 LEU 72 - HG2 GLU 90 far 1 23 5 - 2.6-6.1 QD2 LEU 87 - HG2 GLU 90 far 1 23 5 - 2.9-5.3 QG2 VAL 73 - HG2 GLU 120 far 0 56 0 - 5.6-6.6 QD1 ILE 136 - HG2 GLU 131 far 0 45 0 - 5.8-5.8 QG2 VAL 73 - HG2 GLU 90 far 0 25 0 - 6.1-8.4 QD1 LEU 87 - HG3 GLU 75 far 0 71 0 - 6.2-6.6 QG2 VAL 73 - HG3 GLU 75 far 0 78 0 - 6.4-6.5 QD1 LEU 108 - HG2 GLU 90 far 0 33 0 - 6.7-8.4 QD2 LEU 87 - HG3 GLU 75 far 0 73 0 - 7.1-7.7 QD2 LEU 108 - HG2 GLU 90 far 0 38 0 - 7.6-9.8 QD1 ILE 136 - HG2 GLU 120 far 0 54 0 - 8.5-10.6 QD2 LEU 87 - HG2 GLU 120 far 0 52 0 - 9.5-12.7 QD2 LEU 72 - HG2 GLU 120 far 0 44 0 - 9.5-11.0 QD2 LEU 108 - HG3 GLU 75 far 0 100 0 - 9.7-10.3 QD1 LEU 108 - HG3 GLU 75 far 0 95 0 - 9.8-10.0 QD1 LEU 72 - HG2 GLU 120 far 0 52 0 - 9.8-11.0 QD1 LEU 87 - HG2 GLU 120 far 0 50 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 8643 from cnoeabs.peaks (0.57, 2.29, 36.56 ppm; 4.32 A increased from 3.46 A): 2 out of 6 assignments used, quality = 0.99: QG1 VAL 71 + HG3 GLU 75 OK 99 99 100 100 4.0-4.2 8512=95, 8631/2214=64...(9) QD1 LEU 132 + HG2 GLU 131 OK 39 60 80 81 4.5-4.6 4.1/7663=45...(7) QD1 LEU 132 - HG2 GLU 120 far 0 71 0 - 5.9-8.0 QG1 VAL 71 - HG2 GLU 90 far 0 37 0 - 7.6-10.8 QG1 VAL 71 - HG2 GLU 120 far 0 77 0 - 8.3-10.2 QD1 LEU 66 - HG2 GLU 120 far 0 80 0 - 8.4-9.6 Violated in 0 structures by 0.00 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 96 97 100 99 4.3-4.4 8663/9970=57...(11) QD1 ILE 91 + HG2 GLU 90 OK 35 35 100 99 2.2-5.0 10066/8893=57...(13) HG2 LYS 123 - HG2 GLU 120 far 0 46 0 - 7.3-9.6 QD2 LEU 42 - HG2 GLU 120 far 0 79 0 - 8.0-9.2 QD1 ILE 91 - HG2 GLU 120 far 0 75 0 - 8.0-9.0 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 = 0.99: HA LEU 72 + HG2 GLU 75 OK 99 100 100 99 2.8-3.1 6787/2224=56...(12) HA MET 68 - HG2 GLU 75 far 0 99 0 - 8.8-9.2 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 3.3-3.4 3.0/2230=59, ~6810=37...(11) HG1 THR 74 - HG2 GLU 75 far 0 85 0 - 4.9-4.9 HA TRP 88 - HG2 GLU 75 far 0 85 0 - 8.6-9.3 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 4 assignments used, quality = 0.77: HG1 THR 74 + HB2 GLU 75 OK 77 95 100 82 3.4-3.5 8628/6795=64...(4) HA LYS 76 - HB2 GLU 75 far 0 100 0 - 5.5-5.6 HA GLU 120 - HG3 PRO 118 far 0 70 0 - 8.7-9.1 HA CYS 121 - HG3 PRO 118 far 0 36 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 8652 from cnoeabs.peaks (0.71, 4.15, 54.47 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 87 + HA LYS 76 OK 99 99 100 100 3.4-3.7 8903=73, 10772/2.9=61...(24) QD2 LEU 87 - HA LYS 76 far 0 99 0 - 4.9-5.2 Violated in 0 structures by 0.00 A. Peak 8653 from cnoeabs.peaks (0.41, 4.15, 54.47 ppm; 4.71 A increased from 4.43 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 82 + HA LYS 76 OK 99 99 100 100 4.3-4.6 8821=98, 8801/2.9=86...(22) Violated in 0 structures by 0.00 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 2.7-4.0 2.1/11145=67, 11146=40...(29) QD1 LEU 87 + HB2 LYS 76 OK 87 87 100 100 1.7-2.1 11145=70, 9944/3.0=63...(28) QG2 VAL 73 - HB2 LYS 76 far 0 60 0 - 5.8-6.0 QD1 LEU 108 - HB2 LYS 76 far 0 83 0 - 8.8-9.2 QD2 LEU 108 - HB2 LYS 76 far 0 100 0 - 9.8-10.5 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 2.4-2.8 8801/1.8=92...(19) HG3 LYS 123 + HB3 LYS 123 OK 57 57 100 100 3.0-3.0 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 2.0-2.2 8655/1.8=85...(22) QG2 VAL 82 - HB3 LYS 85 far 0 67 0 - 5.7-6.6 QG2 VAL 82 - HB2 LYS 93 far 0 71 0 - 9.1-9.5 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 2.3-2.7 8980/1.8=83, 8979=79...(23) QD2 LEU 42 - QD1 LEU 26 far 5 55 10 - 4.0-4.5 Violated in 0 structures by 0.00 A. Peak 8660 from cnoeabs.peaks (0.73, 1.53, 24.82 ppm; 3.79 A): 2 out of 9 assignments used, quality = 0.95: QD2 LEU 87 + HG3 LYS 76 OK 78 78 100 100 2.8-3.8 ~9944=45, ~8665=35...(26) QD1 LEU 87 + HG3 LYS 76 OK 76 76 100 100 2.0-2.8 9944/1.8=70, 8662/3.0=46...(26) QD1 LEU 72 - HG3 LYS 76 far 0 68 0 - 4.3-4.5 QG2 VAL 73 - HG3 LYS 76 far 0 73 0 - 4.9-5.2 QD1 LEU 72 - HG2 LYS 93 far 0 61 0 - 6.8-7.9 QD1 LEU 108 - HG3 LYS 76 far 0 92 0 - 7.4-7.8 QD2 LEU 108 - HG3 LYS 76 far 0 100 0 - 8.2-9.1 QD1 LEU 108 - HG2 LYS 93 far 0 84 0 - 8.5-8.9 QD2 LEU 108 - HG2 LYS 93 far 0 95 0 - 8.7-9.0 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 1.9-2.3 8980=100, 8979/1.8=97...(15) QD1 ILE 91 - HG2 LYS 93 far 0 95 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 8662 from cnoeabs.peaks (0.71, 1.53, 27.80 ppm; 3.80 A increased from 3.38 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 87 + HD2 LYS 76 OK 99 99 100 100 3.4-3.9 8665/1.8=84, 9944/3.0=55...(24) QD2 LEU 87 - HD2 LYS 76 far 0 99 0 - 4.5-5.3 QD2 LEU 108 - HG3 PRO 57 far 0 67 0 - 5.8-6.2 Violated in 2 structures by 0.01 A. Peak 8663 from cnoeabs.peaks (0.32, 1.53, 27.80 ppm; 4.33 A increased from 3.85 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 91 + HD2 LYS 76 OK 100 100 100 100 4.0-4.2 8979/3.0=83, 8980/3.0=79...(13) QD2 LEU 42 - HG3 PRO 57 far 0 72 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 8664 from cnoeabs.peaks (0.43, 1.53, 27.80 ppm; 4.95 A increased from 4.40 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 82 + HD2 LYS 76 OK 97 97 100 100 4.7-5.0 11568/3.0=87...(15) HG2 LYS 114 - HG3 PRO 57 far 0 68 0 - 7.2-9.7 Violated in 1 structures by 0.00 A. Peak 8665 from cnoeabs.peaks (0.71, 1.34, 27.80 ppm; 3.34 A): 1 out of 3 assignments used, quality = 0.90: QD1 LEU 87 + HD3 LYS 76 OK 90 100 90 99 1.9-3.7 8662/1.8=57...(22) QD2 LEU 87 - HD3 LYS 76 far 10 100 10 - 3.3-4.9 QD2 LEU 108 - HD3 LYS 76 far 0 81 0 - 9.3-11.4 Violated in 2 structures by 0.04 A. Peak 8666 from cnoeabs.peaks (0.32, 1.34, 27.80 ppm; 4.52 A increased from 3.62 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 91 + HD3 LYS 76 OK 100 100 100 100 3.2-4.6 8979/3.0=87, 8980/3.0=83...(13) Violated in 1 structures by 0.00 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 3.7-4.2 8769=99, 8768/1.8=97...(18) HB2 GLU 75 - HA2 GLY 77 far 0 83 0 - 7.5-7.5 HB VAL 73 - HA2 GLY 77 far 0 78 0 - 8.6-8.7 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 2 assignments used, quality = 1.00: HB3 GLU 81 + HA2 GLY 77 OK 100 100 100 100 4.2-4.6 3.0/8769=68, ~8768=50...(23) HB2 GLU 81 + HA2 GLY 77 OK 99 99 100 100 3.9-4.2 3.0/8769=68, 9994=51...(24) Violated in 0 structures by 0.00 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 3.2-4.7 8701/3.6=87, 8673/3.0=83...(9) QD1 ILE 83 - HA2 GLY 77 far 0 85 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 8687 from cnoeabs.peaks (0.79, 3.51, 44.31 ppm; 6.42 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 126 + HA2 GLY 77 OK 100 100 100 100 2.7-3.4 2.1/10258=98...(8) QG2 THR 74 + HA2 GLY 77 OK 99 100 100 99 6.0-6.1 ~8682=74, ~8681=71...(6) QG1 VAL 80 - HA2 GLY 77 far 0 98 0 - 7.9-8.3 QD1 LEU 79 - HA2 GLY 77 far 0 99 0 - 9.0-9.2 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 2.0-2.4 8768=99, 1.8/8773=98...(16) HB2 GLU 75 - HA3 GLY 77 far 0 95 0 - 8.2-8.4 HB VAL 73 - HA3 GLY 77 far 0 92 0 - 8.7-8.9 Violated in 0 structures by 0.00 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 2.7-2.9 3.0/8768=74, 3.0/8773=74...(22) HB3 GLU 81 + HA3 GLY 77 OK 97 97 100 100 2.7-3.0 3.0/8768=74, 3.0/8773=74...(21) HB ILE 83 - HA3 GLY 77 far 0 92 0 - 9.2-9.7 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 3 assignments used, quality = 0.97: HG3 GLU 81 + HA2 GLY 77 OK 97 97 100 100 5.3-5.5 1.8/8769=98, 8773/1.8=94...(17) HG2 GLU 120 - HA2 GLY 77 far 0 76 0 - 7.9-8.7 HG3 GLU 75 - HA2 GLY 77 far 0 95 0 - 8.3-8.3 Violated in 2 structures by 0.01 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 1.9-2.2 10256=92, 10253/1.8=88...(21) QD1 ILE 83 - HA2 GLY 78 far 0 71 0 - 6.8-7.2 HB3 LEU 116 - HA2 GLY 78 far 0 60 0 - 8.0-9.5 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 94 99 95 100 3.0-4.6 9954=61, 3.2/8607=56...(14) QD2 LEU 126 + HA2 GLY 78 OK 93 93 100 100 3.2-4.4 2.1/10256=86...(18) QG2 VAL 73 - HA2 GLY 78 far 0 81 0 - 5.2-6.3 QD1 LEU 79 - HA2 GLY 78 far 0 100 0 - 5.5-6.1 QG1 VAL 80 - HA2 GLY 78 far 0 83 0 - 6.0-7.2 QD1 LEU 72 - HA2 GLY 78 far 0 85 0 - 8.4-9.7 QD1 ILE 136 - HA2 GLY 78 far 0 83 0 - 8.8-9.5 QD2 LEU 72 - HA2 GLY 78 far 0 92 0 - 9.1-10.6 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 = 0.97: QG2 VAL 82 + HA2 GLY 78 OK 97 97 100 100 4.4-5.2 9979/3.0=94...(4) QD2 LEU 132 - HA2 GLY 78 far 0 95 0 - 7.7-8.1 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 2.5-3.8 8712/1.8=78...(9) 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 - 9.6-11.1 Violated in 20 structures by 4.43 A. Peak 8709 from cnoeabs.peaks (1.86, 4.28, 43.05 ppm; 5.72 A): 1 out of 3 assignments used, quality = 0.90: HB3 LEU 126 + HA3 GLY 78 OK 90 90 100 100 2.6-3.6 3.1/10253=98...(18) HB3 LYS 76 - HA3 GLY 78 poor 9 100 30 31 5.5-6.1 8592/8712=30 HG LEU 69 - HA3 GLY 78 far 0 100 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 8710 from cnoeabs.peaks (0.77, 4.28, 43.05 ppm; 4.83 A): 2 out of 8 assignments used, quality = 0.99: QG2 THR 74 + HA3 GLY 78 OK 95 95 100 100 3.2-4.6 8705/1.8=92...(13) QD2 LEU 126 + HA3 GLY 78 OK 83 83 100 100 3.3-3.9 2.1/10253=98, ~10256=74...(15) QG2 VAL 73 - HA3 GLY 78 far 0 92 0 - 5.3-6.5 QD1 LEU 79 - HA3 GLY 78 far 0 97 0 - 5.7-6.1 QG1 VAL 80 - HA3 GLY 78 far 0 68 0 - 5.8-7.2 QD1 LEU 72 - HA3 GLY 78 far 0 95 0 - 8.6-9.7 QD1 ILE 136 - HA3 GLY 78 far 0 93 0 - 8.8-9.4 QD2 LEU 72 - HA3 GLY 78 far 0 98 0 - 9.3-10.7 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 1.9-2.5 10253=96, 10256/1.8=88...(17) QD2 LEU 79 - HA3 GLY 78 far 0 99 0 - 6.2-6.4 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 2.7-4.0 8570/1.8=98, 8561/3.0=82...(10) 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 3.2-3.4 10006=84, 2.1/2364=79...(11) QD2 LEU 132 - HA LEU 79 far 0 99 0 - 6.0-6.2 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 = 0.97: QG1 VAL 73 + HA LEU 79 OK 97 99 100 99 1.9-2.1 8562/2.8=51, 8570=43...(14) 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 = 0.98: QD TYR 117 + QD2 LEU 79 OK 98 99 100 99 2.6-3.3 2.2/9981=65...(11) QE TYR 115 - QD2 LEU 79 far 0 99 0 - 8.3-8.8 QD PHE 106 - QD2 LEU 79 far 0 92 0 - 8.6-9.1 Violated in 0 structures by 0.00 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 1.9-2.1 8719/2.1=62, 2.7/8727=34...(19) HD21 ASN 139 - QD2 LEU 79 far 0 60 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 8718 from cnoeabs.peaks (6.84, 0.62, 26.93 ppm; 4.48 A increased from 4.22 A): 1 out of 2 assignments used, quality = 0.94: HZ2 TRP 88 + QD2 LEU 79 OK 94 95 100 100 4.2-4.5 9977/2.1=94, ~8721=58...(17) HE21 GLN 133 - QD2 LEU 79 far 0 60 0 - 8.7-9.1 Violated in 3 structures by 0.00 A. Peak 8719 from cnoeabs.peaks (6.91, 0.78, 22.56 ppm; 3.60 A): 1 out of 7 assignments used, quality = 0.91: QD TYR 112 + QD1 LEU 79 OK 91 92 100 99 2.0-2.5 8717/2.1=71...(21) QD TYR 112 - QD2 LEU 95 far 0 86 0 - 5.6-6.1 QD TYR 112 - QG2 THR 74 far 0 76 0 - 5.7-5.9 HE21 GLN 25 - QD2 LEU 95 far 0 74 0 - 7.7-9.9 H LEU 29 - QD2 LEU 95 far 0 96 0 - 8.1-8.9 HE21 GLN 111 - QD1 LEU 79 far 0 60 0 - 8.2-9.3 QD TYR 112 - QD2 LEU 126 far 0 46 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 8720 from cnoeabs.peaks (6.83, 0.78, 22.56 ppm; 3.16 A): 1 out of 7 assignments used, quality = 0.96: HZ2 TRP 88 + QD1 LEU 79 OK 96 100 100 96 1.9-2.2 2.5/8721=53, 8718/2.1=32...(19) QD PHE 67 - QD2 LEU 95 far 0 95 0 - 5.3-5.7 QD PHE 67 - QG2 THR 74 far 0 86 0 - 7.4-7.7 HZ2 TRP 88 - QG2 THR 74 far 0 87 0 - 8.6-9.1 HD21 ASN 96 - QD2 LEU 95 far 0 69 0 - 8.7-8.9 HZ2 TRP 88 - QD2 LEU 95 far 0 96 0 - 8.8-9.7 HE21 GLN 133 - QD1 LEU 79 far 0 85 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 8721 from cnoeabs.peaks (6.43, 0.78, 22.56 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.97: HH2 TRP 88 + QD1 LEU 79 OK 97 99 100 98 2.0-2.5 2.5/8720=65, 2.4/9935=42...(16) HH2 TRP 88 - QD2 LEU 95 far 0 95 0 - 7.1-8.0 HH2 TRP 88 - QG2 THR 74 far 0 86 0 - 7.2-7.6 HH2 TRP 88 - QD2 LEU 126 far 0 54 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 8724 from cnoeabs.peaks (2.75, 1.31, 26.38 ppm; 6.80 A): 4 out of 10 assignments used, quality = 1.00: HG3 MET 113 + HG LEU 79 OK 100 100 100 100 3.9-4.9 8725/2.1=100...(22) HE2 LYS 76 + HG LEU 87 OK 83 83 100 100 2.4-6.0 ~8665=94, ~8665=93...(21) HE3 LYS 76 + HG LEU 87 OK 80 80 100 100 2.0-4.3 ~8665=94, ~8665=93...(22) HB3 ASN 84 + HG2 LYS 85 OK 30 30 100 100 2.9-3.6 ~8864=95, 4.0/6926=93...(13) HB3 GLU 120 - HG LEU 79 poor 13 65 20 - 7.0-8.1 HE3 LYS 76 - HG2 LYS 85 far 8 55 15 - 6.8-9.5 HB3 ASN 84 - HG LEU 87 far 5 46 10 - 6.3-9.9 HE2 LYS 76 - HG2 LYS 85 far 0 57 0 - 7.9-10.1 HB3 ASN 84 - HG LEU 79 far 0 63 0 - 9.7-10.1 HB3 TYR 70 - HG LEU 79 far 0 73 0 - 9.9-10.9 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 5 assignments used, quality = 0.98: HG3 MET 113 + QD2 LEU 79 OK 98 98 100 100 1.9-2.6 1.8/9326=80, 8543/2.1=57...(15) HB3 TYR 70 - QD2 LEU 79 far 0 60 0 - 7.2-8.0 HE2 LYS 114 - QD2 LEU 79 far 0 100 0 - 8.1-9.8 HB3 TYR 119 - QD2 LEU 79 far 0 73 0 - 8.2-8.7 HG3 GLN 111 - QD2 LEU 79 far 0 78 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 8726 from cnoeabs.peaks (3.23, 0.62, 26.93 ppm; 4.53 A): 2 out of 5 assignments used, quality = 0.99: HB3 TYR 117 + QD2 LEU 79 OK 97 98 100 99 3.5-3.9 2.7/8716=76, 4.5/9981=50...(7) HB2 TYR 112 + QD2 LEU 79 OK 61 68 90 100 4.2-5.1 2.7/8717=87, 1.8/8727=72...(18) HD3 ARG 140 - QD2 LEU 79 far 0 97 0 - 9.3-12.7 HD2 ARG 140 - QD2 LEU 79 far 0 100 0 - 9.3-11.9 HD3 ARG 124 - QD2 LEU 79 far 0 97 0 - 10.0-11.1 Violated in 0 structures by 0.00 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 2.7-3.8 2.7/8717=98...(15) HB2 TYR 117 + QD2 LEU 79 OK 63 63 100 100 4.8-5.2 2.7/8716=92, 4.5/9981=66...(8) HA THR 74 - QD2 LEU 79 far 0 83 0 - 7.6-7.8 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 3.7-4.1 9271/2.1=97...(14) 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 5 assignments used, quality = 0.99: HA MET 113 + QD2 LEU 79 OK 99 99 100 100 2.6-2.8 9319=99, 3.0/9317=73...(17) HB3 SER 127 - QD2 LEU 79 far 0 100 0 - 6.1-6.6 HA LYS 114 - QD2 LEU 79 far 0 99 0 - 6.3-6.7 HA GLU 81 - QD2 LEU 79 far 0 57 0 - 8.1-8.2 HA LEU 69 - QD2 LEU 79 far 0 99 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 8730 from cnoeabs.peaks (3.02, 0.78, 22.56 ppm; 4.03 A increased from 3.79 A): 1 out of 4 assignments used, quality = 0.83: HB3 ASP 65 + QD2 LEU 95 OK 83 84 100 99 2.2-4.1 1.8/8382=68, 8384=56...(18) HB2 PHE 67 - QD2 LEU 95 far 0 84 0 - 6.8-7.0 HD3 ARG 35 - QD2 LEU 95 far 0 92 0 - 7.3-11.8 HB2 PHE 67 - QG2 THR 74 far 0 74 0 - 9.0-9.3 Violated in 3 structures by 0.00 A. Peak 8732 from cnoeabs.peaks (3.64, 0.78, 22.56 ppm; 4.20 A): 3 out of 7 assignments used, quality = 1.00: HA2 GLY 94 + QD2 LEU 95 OK 93 96 100 98 4.1-4.2 3.5/7119=69...(13) HA THR 92 + QD2 LEU 95 OK 92 92 100 100 3.4-3.7 9067/2.1=83...(23) HA ARG 109 + QD1 LEU 79 OK 56 57 100 97 2.2-2.6 9271=42, 2.9/9934=40...(16) HA ILE 83 - QD1 LEU 79 far 0 73 0 - 4.7-5.0 HA ARG 109 - QD2 LEU 95 far 0 52 0 - 9.1-9.9 HA ARG 109 - QG2 THR 74 far 0 44 0 - 9.2-9.6 HA THR 92 - QD1 LEU 79 far 0 97 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 8733 from cnoeabs.peaks (3.98, 0.78, 22.56 ppm; 3.80 A): 2 out of 18 assignments used, quality = 0.95: HA LEU 69 + QD2 LEU 95 OK 90 90 100 100 2.4-2.9 2.9/8466=67, 9066/2.1=63...(27) HA3 GLY 94 + QD2 LEU 95 OK 49 54 100 91 2.9-3.1 3.5/7119=58, 1.8/8732=25...(14) HA MET 113 - QD1 LEU 79 far 14 95 15 - 4.1-4.5 HA GLU 75 - QD2 LEU 126 far 0 53 0 - 4.7-5.5 HA GLU 75 - QG2 THR 74 far 0 85 0 - 5.4-5.4 HA PHE 106 - QD1 LEU 79 far 0 65 0 - 6.7-7.2 HA LEU 69 - QG2 THR 74 far 0 80 0 - 6.7-6.8 HA LEU 69 - QD1 LEU 79 far 0 96 0 - 6.7-7.1 HB3 SER 127 - QD2 LEU 126 far 0 55 0 - 6.9-7.1 HB3 SER 127 - QD1 LEU 79 far 0 100 0 - 7.2-7.7 HA LYS 114 - QD1 LEU 79 far 0 95 0 - 7.6-8.0 HB3 SER 127 - QG2 THR 74 far 0 88 0 - 8.3-8.8 HA MET 113 - QG2 THR 74 far 0 79 0 - 8.6-8.9 HA GLU 122 - QG2 THR 74 far 0 79 0 - 8.9-9.3 HA GLU 122 - QD2 LEU 126 far 0 48 0 - 9.1-9.6 HA3 GLY 94 - QG2 THR 74 far 0 47 0 - 9.7-10.5 HA GLU 75 - QD2 LEU 95 far 0 94 0 - 9.9-10.2 HB3 SER 138 - QD1 LEU 79 far 0 96 0 - 9.9-10.4 Violated in 0 structures by 0.00 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 3.0-3.8 9326=99, 1.8/8725=71...(17) HB3 MET 113 + QD2 LEU 79 OK 88 89 100 100 2.2-2.7 9323=61, 3.0/9326=58...(18) HG2 GLU 131 - QD2 LEU 79 far 0 83 0 - 6.8-7.1 HG3 PRO 129 - QD2 LEU 79 far 0 98 0 - 8.9-9.1 Violated in 0 structures by 0.00 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 3.0-3.5 9577/8738=88...(22) HB2 GLN 111 - QD2 LEU 79 far 0 87 0 - 7.0-7.6 HB3 ARG 124 - QD2 LEU 79 far 0 100 0 - 8.2-8.7 QE MET 59 - QD2 LEU 79 far 0 97 0 - 8.7-9.5 HG3 GLU 122 - QD2 LEU 79 far 0 71 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 8736 from cnoeabs.peaks (1.76, 0.62, 26.93 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: HB ILE 83 + QD2 LEU 79 OK 100 100 100 100 5.7-6.0 2510/2.1=48, 9996/2.1=48...(12) HB2 GLU 81 - QD2 LEU 79 far 0 87 0 - 7.6-8.0 HG2 PRO 57 - QD2 LEU 79 far 0 65 0 - 9.4-9.8 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: HB2 LEU 108 - QD2 LEU 79 far 0 71 0 - 6.8-7.2 QG2 ILE 91 - QD2 LEU 79 far 0 65 0 - 6.8-7.1 QG2 THR 51 - QD2 LEU 79 far 0 99 0 - 8.3-9.0 Violated in 20 structures by 1.40 A. Peak 8738 from cnoeabs.peaks (0.40, 0.62, 26.93 ppm; 3.35 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 132 + QD2 LEU 79 OK 99 100 100 99 1.9-2.3 10979/2.1=50...(20) QG2 VAL 82 - QD2 LEU 79 far 0 78 0 - 5.9-6.1 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 3.9-4.1 8591/3.1=86, 8715/3.8=86...(15) 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 2.4-2.9 8715/2398=52...(19) QG1 VAL 73 + QG2 THR 74 OK 67 69 100 97 2.7-2.8 6778/6782=44...(15) QG1 VAL 73 - QD2 LEU 126 far 0 41 0 - 4.7-5.8 QG1 VAL 73 - QD2 LEU 95 far 0 78 0 - 6.7-7.1 Violated in 0 structures by 0.00 A. Peak 8741 from cnoeabs.peaks (0.40, 0.78, 22.56 ppm; 4.13 A): 2 out of 9 assignments used, quality = 0.98: QD2 LEU 132 + QD1 LEU 79 OK 90 100 90 100 4.1-4.5 8738/2.1=88...(17) QG2 VAL 82 + QD1 LEU 79 OK 77 78 100 99 4.0-4.2 2.1/9982=74...(10) QG2 VAL 82 - QG2 THR 74 far 0 63 0 - 5.3-5.5 QG2 VAL 82 - QD2 LEU 126 far 0 37 0 - 5.8-6.5 QG2 VAL 82 - QD2 LEU 95 far 0 72 0 - 6.9-7.2 HG3 LYS 123 - QG2 THR 74 far 0 85 0 - 7.0-7.7 QD2 LEU 132 - QG2 THR 74 far 0 88 0 - 8.0-8.3 QD2 LEU 132 - QD2 LEU 126 far 0 55 0 - 8.7-9.3 HG3 LYS 123 - QD2 LEU 126 far 0 53 0 - 9.1-9.6 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 1.9-2.2 9984/2426=53...(19) Violated in 0 structures by 0.00 A. Peak 8743 from cnoeabs.peaks (0.42, 3.13, 67.65 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.85: QD2 LEU 132 + HA VAL 80 OK 85 85 100 100 4.8-5.1 2.1/9945=99...(31) QG2 VAL 82 - HA VAL 80 far 0 100 0 - 5.9-6.1 Violated in 0 structures by 0.00 A. Peak 8744 from cnoeabs.peaks (1.30, 3.13, 67.65 ppm; 4.40 A): 1 out of 4 assignments used, quality = 0.98: HG LEU 79 + HA VAL 80 OK 98 99 100 98 3.3-3.6 8760/3.2=43, ~6860=43...(17) HG12 ILE 83 - HA VAL 80 far 5 100 5 - 4.5-4.8 HG2 LYS 85 - HA VAL 80 far 0 85 0 - 7.7-8.1 HG LEU 87 - HA VAL 80 far 0 100 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 8745 from cnoeabs.peaks (1.52, 3.13, 67.65 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 135 + HA VAL 80 OK 100 100 100 100 2.7-3.0 9646=99, 9627/3.2=76...(21) HB3 LEU 79 - HA VAL 80 far 11 71 15 - 4.2-4.3 HG3 LYS 85 - HA VAL 80 far 0 100 0 - 7.5-7.7 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 3.2-3.3 8748/2426=95...(23) 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 2.0-2.9 9520=100, 1.8/9991=87...(17) HA GLN 133 - QG2 VAL 80 far 0 97 0 - 5.8-5.8 HD2 PRO 118 - QG2 VAL 80 far 0 92 0 - 9.3-9.7 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 1.9-1.9 11616=51, 4511/8755=49...(23) HD3 PRO 118 - QG2 VAL 80 far 0 100 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 8750 from cnoeabs.peaks (2.45, 0.89, 24.85 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.99: HG3 GLU 131 + QG2 VAL 80 OK 99 99 100 100 2.6-2.8 1.8/8751=78, 2.9/8752=59...(28) HB3 GLU 131 - QG2 VAL 80 far 0 100 0 - 4.5-4.6 HG3 GLN 133 - QG2 VAL 80 far 0 60 0 - 7.7-7.9 HG2 GLN 133 - QG2 VAL 80 far 0 63 0 - 8.3-8.4 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: HG2 GLU 131 + QG2 VAL 80 OK 98 98 100 100 1.9-2.0 1.8/8750=100...(26) HB3 MET 113 + QG2 VAL 80 OK 90 99 95 95 6.5-7.2 9324/8756=92, 8345/8755=42 HG2 MET 113 + QG2 VAL 80 OK 85 93 95 95 6.4-7.2 9325/8756=88...(3) HG3 GLU 81 + QG2 VAL 80 OK 78 78 100 99 6.5-7.0 4.9/6875=91, 9969/2.1=67...(7) HG3 PRO 129 + QG2 VAL 80 OK 49 100 50 99 7.0-7.2 3.8/9952=93...(3) 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 2 assignments used, quality = 0.98: HB2 GLU 131 + QG2 VAL 80 OK 98 98 100 100 4.2-4.3 8759/2.1=84, 10291=80...(24) HB2 PRO 129 - QG2 VAL 80 far 0 100 0 - 6.6-6.7 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 3 assignments used, quality = 0.94: QB ALA 135 + QG2 VAL 80 OK 85 100 85 100 3.4-3.6 9627/2.1=79...(16) HB3 LEU 79 + QG2 VAL 80 OK 60 71 100 84 3.1-3.2 4.1/6865=35...(13) HG3 LYS 85 - QG2 VAL 80 far 0 100 0 - 8.1-8.3 Violated in 0 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 1.9-2.1 1.8/9987=71, 3.2/8755=64...(29) 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 1.9-2.0 9600=97, 2.1/9596=47...(28) Violated in 0 structures by 0.00 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 3.2-3.4 9596=98, 2.1/8755=87...(30) QG2 VAL 82 - QG2 VAL 80 far 0 90 0 - 6.2-6.3 Violated in 0 structures by 0.00 A. Peak 8757 from cnoeabs.peaks (2.74, 0.80, 21.79 ppm; 5.37 A): 3 out of 15 assignments used, quality = 0.88: HB2 ASN 84 + QG1 VAL 80 OK 63 63 100 100 3.8-4.1 3.5/8765=94, 3.5/8766=77...(8) HB3 TYR 70 + QG2 THR 74 OK 46 50 100 93 4.1-4.6 3.0/8761=91, 4.4/8493=12...(4) HB3 GLU 120 + QG2 THR 74 OK 40 46 100 89 3.7-5.2 3.6/9438=51, 3.0/8618=50...(6) HB3 GLU 120 - QD2 LEU 126 far 0 76 0 - 6.5-7.8 HG3 MET 113 - QG1 VAL 80 far 0 100 0 - 7.2-7.7 HB3 ASP 137 - QG1 VAL 80 far 0 100 0 - 7.6-8.2 HB3 TYR 70 - QD2 LEU 126 far 0 81 0 - 8.3-9.9 HE3 LYS 76 - QD2 LEU 126 far 0 76 0 - 8.3-10.4 HE2 LYS 76 - QG2 THR 74 far 0 51 0 - 8.5-9.6 HB3 GLU 120 - QG1 VAL 80 far 0 87 0 - 8.7-10.1 HB2 PHE 38 - QG2 THR 74 far 0 50 0 - 8.7-9.4 HE3 LYS 76 - QG2 THR 74 far 0 46 0 - 8.8-9.9 HG3 MET 113 - QG2 THR 74 far 0 58 0 - 9.3-10.0 HE2 LYS 76 - QD2 LEU 126 far 0 82 0 - 9.3-10.3 HB2 ASN 84 - QD2 LEU 126 far 0 53 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 8758 from cnoeabs.peaks (2.27, 0.80, 21.79 ppm; 5.00 A): 1 out of 14 assignments used, quality = 0.98: HG2 GLU 131 + QG1 VAL 80 OK 98 98 100 100 1.9-2.0 8751/2.1=92, 2.9/8759=89...(24) HG3 GLU 81 - QG1 VAL 80 far 8 78 10 - 5.2-5.4 HG3 GLU 81 - QD2 LEU 126 far 0 67 0 - 6.6-7.2 HG3 GLU 75 - QG2 THR 74 far 0 37 0 - 6.6-6.8 HG3 GLU 75 - QD2 LEU 126 far 0 63 0 - 7.6-8.6 HB3 MET 113 - QG1 VAL 80 far 0 99 0 - 8.1-8.8 HG2 MET 113 - QG1 VAL 80 far 0 93 0 - 8.5-9.2 HG3 PRO 129 - QG1 VAL 80 far 0 100 0 - 8.6-8.7 HG2 GLU 131 - QD2 LEU 126 far 0 89 0 - 8.9-9.2 HG3 GLU 81 - QG2 THR 74 far 0 40 0 - 9.1-9.2 HG3 GLU 90 - QG2 THR 74 far 0 57 0 - 9.6-11.5 HG2 GLU 90 - QG2 THR 74 far 0 57 0 - 9.7-12.1 HG2 MET 113 - QG2 THR 74 far 0 51 0 - 9.7-10.6 HB3 MET 113 - QG2 THR 74 far 0 58 0 - 9.8-10.1 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 5 assignments used, quality = 0.83: HB2 GLU 131 + QG1 VAL 80 OK 83 83 100 100 3.2-3.4 10404=73, 1.8/9557=63...(20) HB2 PRO 129 - QG1 VAL 80 far 0 97 0 - 8.3-8.4 HG2 PRO 118 - QG2 THR 74 far 0 43 0 - 9.6-9.9 HA ARG 35 - QG2 THR 74 far 0 56 0 - 9.9-11.0 HG2 GLU 122 - QG2 THR 74 far 0 54 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 8760 from cnoeabs.peaks (1.29, 0.80, 21.79 ppm; 5.25 A increased from 4.42 A): 1 out of 7 assignments used, quality = 0.88: HG LEU 79 + QG1 VAL 80 OK 88 89 100 99 4.9-5.2 8744/3.2=74, ~8753=69...(14) HG12 ILE 83 - QG1 VAL 80 far 0 93 0 - 5.7-6.0 HG LEU 79 - QG2 THR 74 far 0 47 0 - 7.5-7.8 HG LEU 87 - QG1 VAL 80 far 0 97 0 - 8.3-10.3 HG LEU 79 - QD2 LEU 126 far 0 78 0 - 8.8-9.5 HG LEU 87 - QG2 THR 74 far 0 55 0 - 9.5-10.5 HG LEU 87 - QD2 LEU 126 far 0 88 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 8761 from cnoeabs.peaks (4.33, 0.80, 21.79 ppm; 4.34 A): 2 out of 5 assignments used, quality = 0.85: HA3 GLY 77 + QD2 LEU 126 OK 65 67 100 96 3.9-4.6 3.0/8672=48, ~10258=45...(9) HA TYR 70 + QG2 THR 74 OK 57 57 100 99 3.1-3.3 8480=95, 6771/6782=49...(10) HA3 GLY 77 - QG2 THR 74 far 0 40 0 - 6.7-6.9 HA3 GLY 77 - QG1 VAL 80 far 0 78 0 - 6.9-7.4 HA TYR 70 - QD2 LEU 126 far 0 90 0 - 7.1-8.6 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 4.6-5.6 3.6/9963=45, 8709/2.1=4 HA PRO 118 - QG2 VAL 80 far 0 63 0 - 7.9-8.9 HA TYR 70 - QG2 VAL 80 far 0 90 0 - 9.3-9.6 Violated in 1 structures by 0.02 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 2.8-2.9 9548=96, 2.8/8748=73...(25) H ALA 134 - QG2 VAL 80 far 0 63 0 - 5.3-5.7 HD21 ASN 128 - QG2 VAL 80 far 0 100 0 - 5.3-5.5 Violated in 0 structures by 0.00 A. Peak 8764 from cnoeabs.peaks (6.57, 0.89, 24.85 ppm; 4.64 A increased from 4.37 A): 1 out of 1 assignment used, quality = 0.98: QE TYR 117 + QG2 VAL 80 OK 98 99 100 99 4.4-4.6 9571/9596=75, 10299=65...(6) Violated in 0 structures by 0.00 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 2.1-2.4 1.7/8766=56, 8849=50...(9) HD21 ASN 84 - QD2 LEU 126 far 0 90 0 - 9.8-10.3 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 99 2.2-2.6 1.7/8765=73, 8847=71...(9) H LEU 126 + QD2 LEU 126 OK 21 60 35 97 3.4-3.7 3.0/4272=56, 7579=39...(11) H LEU 126 - QG2 THR 74 far 0 35 0 - 4.9-5.8 H LEU 126 - QG1 VAL 80 far 0 71 0 - 8.1-8.6 HD22 ASN 84 - QD2 LEU 126 far 0 91 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 8767 from cnoeabs.peaks (8.49, 1.74, 29.11 ppm; 4.92 A increased from 4.63 A): 1 out of 4 assignments used, quality = 0.98: H VAL 80 + HB2 GLU 81 OK 98 100 100 98 4.6-5.0 3.5/6877=44, ~2462=36...(13) H LEU 108 - HB3 ARG 109 poor 20 28 100 71 4.7-5.2 7284/4.0=57, 7303/4.6=23...(4) H VAL 80 - HB3 GLU 81 far 4 87 5 - 5.2-5.7 H VAL 80 - HB3 ARG 109 far 0 39 0 - 8.5-9.8 Violated in 1 structures by 0.00 A. Peak 8768 from cnoeabs.peaks (4.36, 2.14, 35.27 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: HA3 GLY 77 + HG2 GLU 81 OK 100 100 100 100 2.0-2.4 8773/1.8=74, 1.8/8769=67...(16) Violated in 0 structures by 0.00 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 3.7-4.2 1.8/8768=84, 8684=64...(18) Violated in 0 structures by 0.00 A. Peak 8770 from cnoeabs.peaks (2.96, 2.14, 35.27 ppm; 5.35 A increased from 5.03 A): 3 out of 3 assignments used, quality = 0.97: HA VAL 82 + HG2 GLU 81 OK 74 78 95 100 5.1-5.7 2.9/2461=82...(20) HE3 LYS 85 + HG2 GLU 81 OK 68 90 75 100 2.5-6.7 3.5/8779=87, 3.5/8780=75...(19) HE2 LYS 85 + HG2 GLU 81 OK 68 97 70 100 2.4-6.1 3.5/8779=87, 3.5/8780=75...(20) Violated in 0 structures by 0.00 A. Peak 8771 from cnoeabs.peaks (3.51, 2.29, 35.27 ppm; 4.19 A): 0 out of 1 assignment used, quality = 0.00: HA2 GLY 77 - HG3 GLU 81 far 0 100 0 - 5.3-5.5 Violated in 20 structures by 1.12 A. Peak 8773 from cnoeabs.peaks (4.36, 2.29, 35.27 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: HA3 GLY 77 + HG3 GLU 81 OK 100 100 100 100 3.6-3.8 8768/1.8=77, 9973=54...(16) Violated in 0 structures by 0.00 A. Peak 8779 from cnoeabs.peaks (1.53, 2.14, 35.27 ppm; 3.76 A): 1 out of 5 assignments used, quality = 0.87: HG3 LYS 85 + HG2 GLU 81 OK 87 97 90 99 3.6-4.3 1.8/8780=51, 10043=38...(21) HG3 LYS 76 - HG2 GLU 81 far 0 100 0 - 6.3-7.1 HD2 LYS 76 - HG2 GLU 81 far 0 100 0 - 6.9-7.6 QB ALA 135 - HG2 GLU 81 far 0 99 0 - 7.6-7.9 HB3 LEU 79 - HG2 GLU 81 far 0 83 0 - 9.1-9.2 Violated in 3 structures by 0.06 A. Peak 8780 from cnoeabs.peaks (1.33, 2.14, 35.27 ppm; 4.65 A): 1 out of 4 assignments used, quality = 0.98: HG2 LYS 85 + HG2 GLU 81 OK 98 98 100 100 4.4-4.9 1.8/8779=95, 10042=74...(21) HD3 LYS 76 - HG2 GLU 81 far 0 92 0 - 5.6-8.1 HG LEU 87 - HG2 GLU 81 far 0 60 0 - 6.0-7.9 HG LEU 79 - HG2 GLU 81 far 0 78 0 - 9.7-9.8 Violated in 3 structures by 0.02 A. Peak 8781 from cnoeabs.peaks (0.71, 2.14, 35.27 ppm; 4.69 A increased from 4.17 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 87 + HG2 GLU 81 OK 100 100 100 100 3.6-4.9 8892=85, 10061/3.0=69...(18) QD2 LEU 87 - HG2 GLU 81 far 0 100 0 - 5.2-5.9 Violated in 1 structures by 0.01 A. Peak 8782 from cnoeabs.peaks (0.42, 2.14, 35.27 ppm; 5.46 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 82 + HG2 GLU 81 OK 100 100 100 100 4.5-4.9 11010/3.0=95...(19) Violated in 0 structures by 0.00 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 4.2-4.5 11010/1.8=98...(20) QG2 VAL 82 + HB3 GLU 81 OK 85 85 100 100 2.9-3.3 11010=99, 6896/4.6=73...(19) QG2 VAL 82 - HB3 ARG 109 far 0 38 0 - 6.8-8.4 HG2 LYS 114 - HB3 ARG 109 far 0 29 0 - 7.5-11.1 QD2 LEU 132 - HB2 GLU 81 far 0 57 0 - 8.7-8.9 QD2 LEU 132 - HB3 GLU 81 far 0 44 0 - 9.1-9.6 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 99 100 100 99 4.7-5.0 9970/3.0=79, 6874/4.0=74...(10) QD2 LEU 126 + HB2 GLU 81 OK 61 100 90 68 4.9-5.3 9995/3.0=37...(6) QD1 LEU 79 + HB3 ARG 109 OK 35 35 100 100 3.7-4.6 9271/3.0=56, ~8728=44...(19) QG1 VAL 80 - HB3 GLU 81 far 0 86 0 - 5.4-5.8 QD2 LEU 126 - HB3 GLU 81 far 0 87 0 - 5.7-6.0 QD1 LEU 79 - HB3 GLU 81 far 0 80 0 - 6.4-6.7 QD1 LEU 79 - HB2 GLU 81 far 0 97 0 - 6.6-7.1 QG2 THR 74 - HB3 GLU 81 far 0 83 0 - 6.8-7.3 QG2 THR 74 - HB2 GLU 81 far 0 98 0 - 6.9-7.3 QG1 VAL 80 - HB3 ARG 109 far 0 39 0 - 8.1-9.5 QD1 LEU 95 - HB3 ARG 109 far 0 23 0 - 9.1-9.8 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 10 assignments used, quality = 1.00: QD1 ILE 83 + HB2 GLU 81 OK 83 98 100 84 6.2-6.9 8775/4.0=62...(3) QD1 LEU 87 + HB2 GLU 81 OK 68 68 100 100 4.7-6.0 8781/3.0=96...(8) QD2 LEU 87 + HB2 GLU 81 OK 59 65 90 100 5.7-7.3 ~10061=95, ~8892=82...(9) QD1 LEU 87 + HB3 GLU 81 OK 53 53 100 100 3.2-4.6 8781/3.0=96...(12) QD1 ILE 83 + HB3 GLU 81 OK 53 83 100 64 6.3-6.8 8775/4.0=62, 8742/3546=2 QD2 LEU 87 + HB3 GLU 81 OK 50 50 100 100 4.3-5.9 2.1/10061=99, ~8892=82...(12) QD1 ILE 83 + HB3 ARG 109 OK 37 37 100 100 3.5-4.9 10009/3.6=96, ~9861=89...(11) QD2 LEU 87 - HB3 ARG 109 far 3 20 15 - 7.1-10.4 QD2 LEU 39 - HD2 LYS 36 far 0 79 0 - 7.5-8.2 QD1 LEU 87 - HB3 ARG 109 far 0 21 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 8786 from cnoeabs.peaks (1.55, 2.29, 35.27 ppm; 4.03 A): 1 out of 7 assignments used, quality = 0.78: HD2 LYS 85 + HG3 GLU 81 OK 78 92 85 100 2.8-4.7 3.0/8787=44, ~8779=41...(22) HD3 LYS 85 - HG3 GLU 81 poor 15 76 20 - 2.8-5.0 QB ALA 135 - HG3 GLU 81 far 0 60 0 - 6.4-6.7 HB2 LEU 126 - HG3 GLU 81 far 0 89 0 - 6.8-7.6 HG3 LYS 76 - HG3 GLU 81 far 0 71 0 - 7.5-8.2 HD2 LYS 76 - HG3 GLU 81 far 0 81 0 - 8.4-9.2 HB3 LEU 79 - HG3 GLU 81 far 0 100 0 - 8.8-9.1 Violated in 3 structures by 0.08 A. Peak 8787 from cnoeabs.peaks (1.32, 2.29, 35.27 ppm; 4.97 A): 1 out of 5 assignments used, quality = 1.00: HG2 LYS 85 + HG3 GLU 81 OK 100 100 100 100 3.4-4.1 10042/1.8=84...(22) HG LEU 87 - HG3 GLU 81 far 0 87 0 - 6.4-8.1 HD3 LYS 76 - HG3 GLU 81 far 0 68 0 - 7.1-9.4 HG LEU 79 - HG3 GLU 81 far 0 97 0 - 9.3-9.5 HG12 ILE 83 - HG3 GLU 81 far 0 93 0 - 9.6-9.8 Violated in 0 structures by 0.00 A. Peak 8789 from cnoeabs.peaks (0.72, 2.29, 35.27 ppm; 5.18 A increased from 4.37 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 87 + HG3 GLU 81 OK 96 96 100 100 4.4-5.1 8892/1.8=85...(12) QD2 LEU 87 + HG3 GLU 81 OK 87 97 90 100 5.2-6.5 ~8892=67, ~8781=66...(13) Violated in 0 structures by 0.00 A. Peak 8790 from cnoeabs.peaks (0.42, 2.29, 35.27 ppm; 5.16 A increased from 4.86 A): 1 out of 1 assignment used, quality = 0.95: QG2 VAL 82 + HG3 GLU 81 OK 95 100 95 100 5.0-5.6 11010/3.0=90...(21) Violated in 3 structures by 0.04 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 4.3-4.6 2.1/10006=95...(12) 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 3.2-3.5 2.1/8814=96, 8797/2.1=96...(30) QG1 VAL 73 - HB2 ARG 109 far 0 29 0 - 6.5-8.4 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 4.0-4.2 10653=96, 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 2.1-2.3 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 = 0.93: QG2 VAL 73 + QG2 VAL 82 OK 80 81 100 100 2.4-2.8 2.1/8585=55, 8594=45...(30) QD2 LEU 87 + QG2 VAL 82 OK 63 71 90 100 1.8-4.3 2.1/8882=48, 8810/2.1=44...(36) QD1 LEU 87 - QG2 VAL 82 far 7 68 10 - 1.9-3.2 QD1 LEU 72 - QG2 VAL 82 far 0 76 0 - 5.0-5.5 QD1 LEU 108 - QG2 VAL 82 far 0 96 0 - 5.5-5.8 QD2 LEU 72 - QG2 VAL 82 far 0 65 0 - 6.3-6.6 QD2 LEU 108 - QG2 VAL 82 far 0 100 0 - 6.3-6.7 QD1 ILE 136 - QG2 VAL 82 far 0 78 0 - 7.6-7.8 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 - 6.5-6.9 QG2 THR 107 - QG2 VAL 82 far 0 73 0 - 9.5-9.9 Violated in 20 structures by 3.03 A. Peak 8801 from cnoeabs.peaks (1.88, 0.42, 24.59 ppm; 3.50 A): 1 out of 6 assignments used, quality = 0.87: HB3 LYS 76 + QG2 VAL 82 OK 87 87 100 100 2.0-2.2 3.0/11568=57...(22) HB3 LYS 85 - QG2 VAL 82 far 0 93 0 - 5.7-6.6 HG LEU 69 - QG2 VAL 82 far 0 90 0 - 6.0-6.4 HB3 LEU 69 - QG2 VAL 82 far 0 60 0 - 7.4-7.6 HB3 ARG 89 - QG2 VAL 82 far 0 73 0 - 8.2-9.1 HB3 LYS 93 - QG2 VAL 82 far 0 92 0 - 9.2-9.4 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 4.1-4.3 2.1/8585=100...(31) HG2 GLU 81 + QG2 VAL 82 OK 81 81 100 100 4.5-4.9 3.0/11010=84...(19) HB2 GLU 75 - QG2 VAL 82 far 0 100 0 - 6.6-6.8 Violated in 0 structures by 0.00 A. Peak 8803 from cnoeabs.peaks (2.77, 0.42, 24.59 ppm; 5.00 A increased from 4.71 A): 2 out of 4 assignments used, quality = 1.00: HE2 LYS 76 + QG2 VAL 82 OK 97 97 100 100 4.3-5.2 3.9/11568=80...(15) HE3 LYS 76 + QG2 VAL 82 OK 84 99 85 100 4.2-5.7 3.9/11568=80...(15) HB3 ASN 84 - QG2 VAL 82 far 0 95 0 - 7.1-7.5 HG3 MET 113 - QG2 VAL 82 far 0 85 0 - 8.8-9.8 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 2.0-2.3 8583=88, 2174/8585=54...(38) 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 3.8-4.1 8804/2.1=91...(32) HB2 TYR 70 - QG1 VAL 82 far 0 89 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 8806 from cnoeabs.peaks (1.91, -1.12, 18.38 ppm; 4.99 A): 1 out of 8 assignments used, quality = 1.00: HG13 ILE 83 + QG1 VAL 82 OK 100 100 100 100 3.3-3.8 9991=91, 11136/2.1=80...(16) HB2 LYS 86 - QG1 VAL 82 far 0 100 0 - 5.5-5.9 HB2 ARG 89 - QG1 VAL 82 far 0 85 0 - 5.9-7.6 HB3 ARG 89 - QG1 VAL 82 far 0 93 0 - 6.5-7.7 HB3 LEU 69 - QG1 VAL 82 far 0 98 0 - 7.7-8.1 HB3 LYS 93 - QG1 VAL 82 far 0 76 0 - 8.6-9.0 QE MET 68 - QG1 VAL 82 far 0 99 0 - 8.6-9.0 HB ILE 136 - QG1 VAL 82 far 0 100 0 - 9.6-9.9 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 7 assignments used, quality = 0.00: HG2 ARG 109 - QG1 VAL 82 far 0 93 0 - 5.5-6.7 HG3 ARG 109 - QG1 VAL 82 far 0 100 0 - 5.7-6.8 HD3 LYS 85 - QG1 VAL 82 far 0 100 0 - 6.1-7.0 HD2 LYS 85 - QG1 VAL 82 far 0 97 0 - 6.1-7.3 HB2 LEU 79 - QG1 VAL 82 far 0 85 0 - 6.2-6.4 HB3 LEU 79 - QG1 VAL 82 far 0 65 0 - 6.6-6.9 HB2 LEU 126 - QG1 VAL 82 far 0 99 0 - 9.1-9.9 Violated in 20 structures by 0.69 A. Peak 8808 from cnoeabs.peaks (1.24, -1.12, 18.38 ppm; 3.45 A): 0 out of 5 assignments used, quality = 0.00: HB3 LEU 87 - QG1 VAL 82 far 10 97 10 - 2.1-4.9 QG2 THR 107 - QG1 VAL 82 far 0 76 0 - 8.1-8.4 QG2 THR 99 - QG1 VAL 82 far 0 90 0 - 9.1-10.1 HB3 LEU 97 - QG1 VAL 82 far 0 93 0 - 9.2-9.8 HB2 LEU 132 - QG1 VAL 82 far 0 87 0 - 9.3-9.5 Violated in 18 structures by 1.05 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 1.9-2.7 11028=100, 2.1/11029=89...(18) HB2 LEU 116 - QG1 VAL 82 far 0 96 0 - 8.7-9.2 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): 2 out of 7 assignments used, quality = 0.83: QD2 LEU 87 + QG1 VAL 82 OK 76 85 90 100 1.7-4.3 2.1/8883=44, 10055=43...(34) QG2 VAL 73 + QG1 VAL 82 OK 29 65 45 100 3.0-3.5 8798/2.1=39, 2.1/8796=38...(33) QD1 LEU 87 - QG1 VAL 82 far 8 83 10 - 3.3-3.9 QD1 LEU 108 - QG1 VAL 82 far 0 87 0 - 4.0-4.3 QD2 LEU 108 - QG1 VAL 82 far 0 100 0 - 5.4-5.7 QD1 LEU 72 - QG1 VAL 82 far 0 60 0 - 6.1-6.5 QD1 ILE 136 - QG1 VAL 82 far 0 63 0 - 6.9-7.1 Violated in 1 structures by 0.00 A. Peak 8811 from cnoeabs.peaks (0.91, -1.12, 18.38 ppm; 4.37 A): 1 out of 4 assignments used, quality = 0.93: QG2 ILE 91 + QG1 VAL 82 OK 93 93 100 100 3.7-4.3 11026=89, 3.3/11029=80...(22) HB2 LEU 108 - QG1 VAL 82 far 0 90 0 - 5.0-5.4 QG2 VAL 80 - QG1 VAL 82 far 0 85 0 - 6.8-7.0 QD1 ILE 101 - QG1 VAL 82 far 0 65 0 - 8.7-9.1 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 2.7-3.1 11029=95, 8813/2.1=58...(27) 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 1 assignment used, quality = 0.78: QD1 ILE 91 + QG2 VAL 82 OK 78 78 100 100 1.9-2.2 8812/2.1=62...(39) 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 13 assignments used, quality = 1.00: QG2 VAL 73 + HB VAL 82 OK 99 99 100 100 3.4-3.9 8594/2.1=92...(29) QD1 LEU 79 + HB VAL 82 OK 81 83 100 98 3.4-3.6 9982/2.1=59, 8616/2.1=54...(12) QD1 LEU 79 + HB2 ARG 109 OK 29 41 70 99 3.3-4.8 9271/3.0=69, 8784/1.8=40...(18) QD1 ILE 136 - HB2 ARG 109 far 0 56 0 - 5.2-5.7 QD1 LEU 108 - HB2 ARG 109 far 0 48 0 - 5.2-6.2 QG2 VAL 73 - HB2 ARG 109 far 0 56 0 - 5.9-7.6 QD1 LEU 108 - HB VAL 82 far 0 92 0 - 6.2-6.7 QD1 ILE 136 - HB VAL 82 far 0 100 0 - 7.2-7.3 QG2 THR 74 - HB VAL 82 far 0 78 0 - 7.2-7.5 QD1 LEU 72 - HB VAL 82 far 0 100 0 - 8.0-8.5 QD2 LEU 126 - HB VAL 82 far 0 60 0 - 8.0-8.8 QD2 LEU 95 - HB VAL 82 far 0 90 0 - 9.1-9.5 QD2 LEU 72 - HB VAL 82 far 0 100 0 - 9.2-9.6 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 10 assignments used, quality = 0.96: QD1 LEU 87 + HA VAL 82 OK 83 83 100 100 2.0-3.2 8895=48, 2.1/8901=47...(38) QD2 LEU 87 + HA VAL 82 OK 76 85 90 100 1.6-4.1 8810/2.4=56, 2.1/8895=47...(33) QG2 VAL 73 - HA VAL 82 far 0 65 0 - 5.4-5.8 QD1 LEU 72 - HA VAL 71 far 0 30 0 - 5.8-5.9 QG2 VAL 73 - HA VAL 71 far 0 33 0 - 6.3-6.5 QD1 LEU 108 - HA VAL 82 far 0 87 0 - 7.4-7.8 QD1 LEU 72 - HA VAL 82 far 0 60 0 - 7.8-8.4 QD1 ILE 136 - HA VAL 82 far 0 63 0 - 8.7-8.8 QD2 LEU 108 - HA VAL 82 far 0 100 0 - 9.0-9.4 QD1 LEU 87 - HA VAL 71 far 0 44 0 - 9.7-10.5 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 0 assignments used, quality = 0.00: Peak 8818 from cnoeabs.peaks (1.57, 2.98, 66.39 ppm; 5.29 A increased from 4.24 A): 2 out of 9 assignments used, quality = 0.99: HD3 LYS 85 + HA VAL 82 OK 91 100 95 95 4.7-5.6 3.6/2580=71, 5.7/6949=53...(7) HD2 LYS 85 + HA VAL 82 OK 91 100 95 95 4.6-5.9 3.6/2580=71, 5.7/6949=53...(7) HG3 ARG 124 - HA VAL 71 far 0 60 0 - 7.0-8.3 HB2 LEU 79 - HA VAL 82 far 0 71 0 - 8.2-8.3 HB3 LEU 79 - HA VAL 82 far 0 81 0 - 8.2-8.3 HG2 ARG 109 - HA VAL 82 far 0 99 0 - 8.3-10.4 HG3 ARG 109 - HA VAL 82 far 0 99 0 - 8.4-10.5 HB2 LEU 126 - HA VAL 82 far 0 100 0 - 9.3-10.1 HB2 LEU 79 - HA VAL 71 far 0 36 0 - 9.9-10.3 Violated in 0 structures by 0.00 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 5.4-5.4 8824/2.1=98, 9992/2.1=96...(16) HA ILE 91 + QG2 VAL 82 OK 63 63 100 100 5.1-5.5 3.2/10010=90...(15) HA THR 92 - QG2 VAL 82 far 0 83 0 - 8.0-8.5 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 4.9-5.1 3.6/6896=93...(21) HA MET 113 - QG2 VAL 82 far 0 60 0 - 9.1-9.6 Violated in 2 structures by 0.00 A. Peak 8821 from cnoeabs.peaks (4.15, 0.42, 24.59 ppm; 4.39 A): 2 out of 5 assignments used, quality = 1.00: HA LYS 76 + QG2 VAL 82 OK 100 100 100 100 4.3-4.6 8653=85, 2.9/8801=80...(21) HA TRP 88 + QG2 VAL 82 OK 80 81 100 100 3.9-4.2 8826/2.1=66, ~9973=48...(18) HG1 THR 74 - QG2 VAL 82 far 0 81 0 - 6.1-6.3 HA LEU 126 - QG2 VAL 82 far 0 100 0 - 8.7-9.5 HA GLU 120 - QG2 VAL 82 far 0 93 0 - 9.4-10.0 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 4.7-5.9 8827/2.1=100...(23) Violated in 0 structures by 0.00 A. Peak 8823 from cnoeabs.peaks (6.79, 0.42, 24.59 ppm; 4.13 A increased from 3.89 A): 1 out of 2 assignments used, quality = 1.00: H LYS 76 + QG2 VAL 82 OK 100 100 100 100 3.8-4.0 8649=93, 2284/11568=57...(23) QE TYR 112 - QG2 VAL 82 far 0 99 0 - 5.4-5.8 Violated in 0 structures by 0.00 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 3.3-3.5 9988=98, 2.9/6907=73...(18) HA ILE 91 - QG1 VAL 82 far 0 63 0 - 5.3-5.7 HA THR 92 - QG1 VAL 82 far 0 83 0 - 7.2-7.7 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 3.5-3.7 3.6/8877=89, 3.0/8871=84...(12) HA PHE 106 - QG1 VAL 82 far 0 100 0 - 6.9-7.4 HA3 GLY 94 - QG1 VAL 82 far 0 100 0 - 8.9-9.2 HA GLU 75 - QG1 VAL 82 far 0 90 0 - 8.9-9.2 HB3 SER 127 - QG1 VAL 82 far 0 68 0 - 9.7-10.0 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 2 assignments used, quality = 0.96: HA TRP 88 + QG1 VAL 82 OK 96 96 100 100 2.3-2.6 8931=85, 3.0/9973=69...(23) HG1 THR 74 - QG1 VAL 82 far 0 96 0 - 8.2-8.5 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 3.7-4.6 3.0/8877=93, 10056=93...(23) HG1 THR 110 - QG1 VAL 82 far 0 100 0 - 8.9-10.3 HA ASN 139 - QG1 VAL 82 far 0 99 0 - 9.0-9.5 Violated in 0 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 3.3-3.7 8720/9941=64...(21) 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 2.1-3.0 8877=99, 8887/2.4=61...(18) 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 3.2-3.6 8925=95, 2.8/8828=75...(23) Violated in 0 structures by 0.00 A. Peak 8831 from cnoeabs.peaks (8.12, 0.42, 24.59 ppm; 4.69 A increased from 3.95 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + QG2 VAL 82 OK 100 100 100 100 4.0-4.5 8876=99, 8877/2.1=97...(14) Violated in 0 structures by 0.00 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 2.5-3.2 8914=98, 8923/2515=53...(15) Violated in 0 structures by 0.00 A. Peak 8833 from cnoeabs.peaks (7.54, 3.67, 64.81 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.84: H LYS 86 + HA ILE 83 OK 84 85 100 99 3.6-3.8 10048=71, 3.0/10011=68...(9) H TRP 88 - HA ILE 83 far 10 100 10 - 4.6-5.7 H ILE 91 - HA ILE 83 far 0 99 0 - 9.0-9.5 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 4.4-4.8 2.8/8914=92...(18) Violated in 0 structures by 0.00 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 2.3-3.1 1.7/2514=97, 9733=89...(13) QD TYR 112 - QG2 ILE 83 far 0 97 0 - 7.4-7.8 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 2.8-3.7 8923=89, 8914/2515=58...(23) Violated in 0 structures by 0.00 A. Peak 8838 from cnoeabs.peaks (7.89, 4.43, 55.60 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.99: HD22 ASN 139 + HA ASN 84 OK 99 100 100 99 2.9-4.4 9747=77, 2514/10037=71...(10) H ILE 83 - HA ASN 84 far 0 99 0 - 5.3-5.4 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 3.8-3.9 6967/3.6=69, 8866/2.9=54...(9) H TRP 88 - HA ASN 84 far 0 81 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 8850 from cnoeabs.peaks (1.71, 2.71, 37.92 ppm; 6.80 A): 4 out of 5 assignments used, quality = 1.00: HD2 LYS 86 + HB2 ASN 84 OK 98 98 100 100 5.1-6.4 8853/3.0=100, ~8854=58...(4) HB2 LYS 85 + HB2 ASN 84 OK 97 97 100 100 5.2-5.7 6959/2560=96...(10) HB3 GLU 81 + HB2 ASN 84 OK 89 89 100 100 5.0-5.4 3.0/2439=100, ~2561=87...(9) HB2 GLU 81 + HB2 ASN 84 OK 60 60 100 100 5.2-5.5 3.0/2439=100, ~2561=87...(8) HB3 ARG 109 - HB2 ASN 84 far 0 96 0 - 10.0-11.7 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 3.7-3.9 9645/1.8=86, 10538=86...(8) HG3 LYS 85 + HB2 ASN 84 OK 94 96 100 98 3.9-4.0 6962/2560=69, 8864=67...(12) HB3 LEU 79 - HB2 ASN 84 far 0 87 0 - 8.8-9.1 HG3 LYS 76 - HB2 ASN 84 far 0 100 0 - 8.9-9.6 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 3.8-4.1 8847/3.5=100...(9) QD2 LEU 126 - HB2 ASN 84 far 0 65 0 - 9.4-9.9 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 5 assignments used, quality = 0.82: HD2 LYS 86 + HA ASN 84 OK 82 98 100 83 2.8-4.4 2725/8839=50...(5) HB2 LYS 85 - HA ASN 84 far 0 97 0 - 6.1-6.5 HB3 GLU 81 - HA ASN 84 far 0 89 0 - 7.6-7.9 HB2 GLU 81 - HA ASN 84 far 0 60 0 - 8.0-8.2 HB3 ARG 109 - HA ASN 84 far 0 96 0 - 8.9-10.6 Violated in 2 structures by 0.01 A. Peak 8854 from cnoeabs.peaks (1.37, 4.43, 55.60 ppm; 6.15 A increased from 5.46 A): 1 out of 4 assignments used, quality = 0.78: HG2 LYS 86 + HA ASN 84 OK 78 87 90 99 5.3-6.6 3.0/8853=96, 4.9/8839=79 HB VAL 82 - HA ASN 84 far 0 100 0 - 7.4-7.5 HB2 ARG 109 - HA ASN 84 far 0 99 0 - 9.1-10.6 HG LEU 132 - HA ASN 84 far 0 100 0 - 9.7-10.1 Violated in 2 structures by 0.04 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 3.4-3.8 10037=88, 6925/2.9=53...(18) Violated in 4 structures by 0.02 A. Peak 8860 from cnoeabs.peaks (0.72, 4.22, 55.53 ppm; 4.51 A increased from 3.80 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 87 + HA LYS 85 OK 99 99 100 100 4.3-4.4 8904=97, 10036/3.0=81...(30) QD1 LEU 87 + HA LYS 85 OK 89 99 90 100 4.6-5.1 10064=82, 10065/2.9=80...(29) Violated in 0 structures by 0.00 A. Peak 8861 from cnoeabs.peaks (2.19, 4.22, 55.53 ppm; 6.15 A increased from 5.18 A): 1 out of 1 assignment used, quality = 0.93: HB3 LYS 86 + HA LYS 85 OK 93 99 100 93 4.1-5.8 8863/3.0=62, ~8867=60...(4) Violated in 0 structures by 0.00 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 96 4.6-5.0 8864/2574=63, ~6955=47...(10) HE3 LYS 76 - HA LYS 85 far 0 81 0 - 7.7-10.1 HE2 LYS 76 - HA LYS 85 far 0 89 0 - 8.6-10.9 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 = 0.78: HB2 ASN 84 + HG3 LYS 85 OK 78 81 100 97 3.9-4.0 4.7/6962=64...(12) HE3 LYS 76 - HG3 LYS 85 far 0 71 0 - 5.3-8.1 HE2 LYS 76 - HG3 LYS 85 far 0 81 0 - 6.5-8.5 Violated in 0 structures by 0.00 A. Peak 8867 from cnoeabs.peaks (8.56, 3.93, 57.01 ppm; 4.76 A increased from 4.48 A): 1 out of 1 assignment used, quality = 1.00: H LYS 85 + HA LYS 86 OK 100 100 100 100 4.6-4.8 6967/6979=96...(9) Violated in 0 structures by 0.00 A. Peak 8873 from cnoeabs.peaks (0.72, 3.93, 57.01 ppm; 4.42 A): 1 out of 4 assignments used, quality = 0.83: QD2 LEU 87 + HA LYS 86 OK 83 93 90 99 3.8-5.4 8870/6979=73...(10) QD1 LEU 87 - HA LYS 86 far 0 92 0 - 5.7-5.9 QD1 LEU 108 - HA LYS 86 far 0 76 0 - 6.3-6.8 QD2 LEU 108 - HA LYS 86 far 0 99 0 - 8.8-9.2 Violated in 2 structures by 0.09 A. Peak 8875 from cnoeabs.peaks (0.91, 2.18, 28.31 ppm; 4.17 A): 3 out of 8 assignments used, quality = 0.95: QG1 VAL 63 + HB2 GLN 25 OK 77 77 100 100 1.9-2.7 9873=99, 2.1/9830=89...(20) QG2 VAL 63 + HB2 GLN 25 OK 66 66 100 100 2.7-4.4 9830=87, 9829/1.8=85...(22) QD2 LEU 29 + HB2 GLN 25 OK 35 78 45 99 3.1-4.7 8066/2.9=58, 8073/4.4=46...(13) QG2 VAL 80 - HG2 PRO 129 far 0 51 0 - 7.3-7.4 HB2 LEU 64 - HB2 GLN 25 far 0 76 0 - 8.7-10.8 QG1 VAL 53 - HB2 GLN 25 far 0 76 0 - 8.9-10.3 QG2 ILE 136 - HB3 LYS 86 far 0 60 0 - 9.1-10.5 QG2 ILE 91 - HB3 LYS 86 far 0 92 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 8878 from cnoeabs.peaks (0.42, 1.23, 42.32 ppm; 5.29 A increased from 4.45 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 82 + HB3 LEU 87 OK 100 100 100 100 2.2-5.3 8882/3.2=94...(31) Violated in 0 structures by 0.00 A. Peak 8879 from cnoeabs.peaks (-1.12, 1.23, 42.32 ppm; 4.82 A increased from 4.29 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + HB3 LEU 87 OK 100 100 100 100 2.1-4.9 8810/3.1=87, 8881/1.8=85...(31) Violated in 1 structures by 0.00 A. Peak 8880 from cnoeabs.peaks (0.42, 1.61, 42.32 ppm; 5.39 A increased from 4.31 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 82 + HB2 LEU 87 OK 100 100 100 100 2.4-5.2 8882/3.2=96...(35) HG2 LYS 114 - HB3 LEU 64 far 0 67 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 8881 from cnoeabs.peaks (-1.11, 1.61, 42.32 ppm; 4.69 A increased from 4.17 A): 1 out of 1 assignment used, quality = 0.97: QG1 VAL 82 + HB2 LEU 87 OK 97 97 100 100 2.1-4.6 8810/3.1=80...(32) Violated in 0 structures by 0.00 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 1.9-3.2 8798=56, 11566/2.1=54...(46) QD2 LEU 132 - QD1 LEU 87 far 0 81 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 8883 from cnoeabs.peaks (-1.12, 0.71, 25.72 ppm; 3.95 A increased from 3.72 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + QD1 LEU 87 OK 100 100 100 100 3.3-3.9 2.1/8882=85, 8810/2.1=83...(35) Violated in 0 structures by 0.00 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 far 0 100 0 - 3.9-7.7 HE2 LYS 85 - HB2 LEU 87 far 0 99 0 - 4.7-7.4 HB2 TYR 115 - HB3 LEU 64 far 0 97 0 - 7.4-9.4 HB2 HIS 14 - HB3 LEU 64 far 0 87 0 - 8.8-15.3 HB3 PHE 67 - HB3 LEU 64 far 0 96 0 - 9.4-10.4 Violated in 20 structures by 1.72 A. Peak 8889 from cnoeabs.peaks (2.97, 1.23, 42.32 ppm; 5.61 A increased from 4.99 A): 1 out of 3 assignments used, quality = 0.96: HA VAL 82 + HB3 LEU 87 OK 96 96 100 100 2.2-5.5 8886/1.8=96, 8895/3.2=95...(35) HE3 LYS 85 - HB3 LEU 87 far 10 68 15 - 4.8-8.5 HE2 LYS 85 - HB3 LEU 87 far 4 81 5 - 5.6-8.5 Violated in 0 structures by 0.00 A. Peak 8890 from cnoeabs.peaks (1.55, 0.71, 25.72 ppm; 3.15 A): 4 out of 9 assignments used, quality = 0.97: HG3 LYS 76 + QD1 LEU 87 OK 78 78 100 99 2.0-2.8 3.0/8665=46, 1.8/9944=43...(26) HG3 LYS 85 + QD1 LEU 87 OK 59 60 100 98 2.0-3.1 3.0/10065=43...(37) HD3 LYS 85 + QD1 LEU 87 OK 49 68 75 95 2.4-4.1 3.6/10065=36...(24) HD2 LYS 85 + QD1 LEU 87 OK 25 87 30 96 2.5-3.9 3.6/10065=36, 10051=29...(25) HD2 LYS 76 - QD1 LEU 87 poor 17 87 20 - 3.4-3.9 QB ALA 135 - QD1 LEU 87 far 0 68 0 - 7.0-8.0 HB3 LEU 79 - QD1 LEU 87 far 0 100 0 - 8.4-9.7 HB2 LEU 126 - QD1 LEU 87 far 0 83 0 - 8.5-9.5 HG2 ARG 109 - QD1 LEU 87 far 0 93 0 - 9.6-11.7 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 76 + QD1 LEU 87 OK 99 99 100 100 2.7-3.5 1.8/10772=59...(27) HB3 LYS 85 + QD1 LEU 87 OK 90 100 90 100 2.7-4.0 1.8/10065=62...(29) HB3 LEU 126 - QD1 LEU 87 far 0 76 0 - 8.3-10.1 HB3 LYS 93 - QD1 LEU 87 far 0 65 0 - 8.8-9.7 HB2 LYS 93 - QD1 LEU 87 far 0 81 0 - 8.8-9.8 HG LEU 69 - QD1 LEU 87 far 0 100 0 - 9.0-10.0 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 = 1.00: HG2 GLU 81 + QD1 LEU 87 OK 100 100 100 100 3.6-4.9 8781=100, 3.0/10061=75...(18) HB VAL 73 - QD1 LEU 87 far 0 89 0 - 7.1-8.2 HB2 GLU 75 - QD1 LEU 87 far 0 92 0 - 7.3-7.7 Violated in 0 structures by 0.00 A. Peak 8893 from cnoeabs.peaks (2.29, 0.71, 25.72 ppm; 4.66 A): 1 out of 4 assignments used, quality = 0.86: HG2 GLU 90 + QD1 LEU 87 OK 86 90 95 100 3.6-5.6 1.8/9807=61, ~8899=61...(29) HG3 GLU 81 - QD1 LEU 87 far 15 100 15 - 4.4-5.1 HG3 GLU 75 - QD1 LEU 87 far 0 100 0 - 6.2-6.6 HG2 GLU 120 - QD1 LEU 87 far 0 97 0 - 9.9-11.3 Violated in 4 structures by 0.05 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 1.9-4.0 3.0/8665=79, 3.0/8662=70...(24) HE3 LYS 76 + QD1 LEU 87 OK 100 100 100 100 1.9-3.2 3.0/8665=79, 3.0/8662=70...(25) HB3 ASN 84 - QD1 LEU 87 far 0 73 0 - 5.7-7.1 Violated in 0 structures by 0.00 A. Peak 8895 from cnoeabs.peaks (2.96, 0.71, 25.72 ppm; 3.46 A): 1 out of 4 assignments used, quality = 0.87: HA VAL 82 + QD1 LEU 87 OK 87 87 100 100 2.0-3.2 8901/2.1=57, 3.2/8882=53...(38) HE2 LYS 85 - QD1 LEU 87 far 14 92 15 - 2.0-5.1 HE3 LYS 85 - QD1 LEU 87 far 12 83 15 - 1.9-5.1 HA VAL 71 - QD1 LEU 87 far 0 99 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 8897 from cnoeabs.peaks (1.85, 0.71, 22.21 ppm; 3.53 A increased from 3.14 A): 2 out of 5 assignments used, quality = 0.99: HB3 LYS 85 + QD2 LEU 87 OK 93 93 100 100 3.2-3.5 ~10065=43, 2.9/8904=39...(32) HB3 LYS 76 + QD2 LEU 87 OK 87 97 90 100 3.3-5.2 ~10772=41, ~11145=40...(28) HG LEU 69 - QD2 LEU 87 far 0 96 0 - 7.9-10.5 HB2 LYS 93 - QD2 LEU 87 far 0 100 0 - 8.8-9.1 HB3 LEU 126 - QD2 LEU 87 far 0 99 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 8898 from cnoeabs.peaks (2.02, 0.71, 22.21 ppm; 4.39 A increased from 3.70 A): 1 out of 2 assignments used, quality = 1.00: HB2 GLU 90 + QD2 LEU 87 OK 100 100 100 100 3.7-4.4 3.0/8899=65, 10076=51...(24) HB3 GLU 90 - QD2 LEU 87 far 0 83 0 - 5.0-5.7 Violated in 0 structures by 0.00 A. Peak 8899 from cnoeabs.peaks (2.28, 0.71, 22.21 ppm; 3.24 A): 0 out of 5 assignments used, quality = 0.00: HG2 GLU 90 - QD2 LEU 87 far 5 100 5 - 2.9-5.3 HG3 GLU 90 - QD2 LEU 87 far 4 81 5 - 3.2-4.4 HG3 GLU 81 - QD2 LEU 87 far 0 98 0 - 5.2-6.5 HG3 GLU 75 - QD2 LEU 87 far 0 97 0 - 7.1-7.7 HG2 GLU 120 - QD2 LEU 87 far 0 81 0 - 9.5-12.7 Violated in 19 structures by 0.51 A. Peak 8900 from cnoeabs.peaks (2.77, 0.71, 22.21 ppm; 4.21 A increased from 3.96 A): 2 out of 3 assignments used, quality = 0.90: HE3 LYS 76 + QD2 LEU 87 OK 84 99 85 100 1.9-5.3 11058/2.1=57, ~8665=45...(24) HE2 LYS 76 + QD2 LEU 87 OK 34 97 35 100 3.0-5.1 ~8665=45, ~8665=44...(22) HB3 ASN 84 - QD2 LEU 87 far 0 95 0 - 6.3-6.8 Violated in 0 structures by 0.00 A. Peak 8901 from cnoeabs.peaks (2.97, 0.71, 22.21 ppm; 3.82 A): 1 out of 4 assignments used, quality = 0.96: HA VAL 82 + QD2 LEU 87 OK 96 96 100 100 1.6-4.1 8895/2.1=77...(34) HE2 LYS 85 - QD2 LEU 87 poor 16 81 20 - 3.1-6.1 HE3 LYS 85 - QD2 LEU 87 far 10 68 15 - 2.0-6.2 HB2 PHE 106 - QD2 LEU 87 far 0 87 0 - 10.0-12.6 Violated in 2 structures by 0.02 A. Peak 8903 from cnoeabs.peaks (4.15, 0.71, 25.72 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: HA LYS 76 + QD1 LEU 87 OK 100 100 100 100 3.4-3.7 8652=98, 2.9/10772=75...(24) HA TRP 88 - QD1 LEU 87 far 0 90 0 - 5.5-5.9 HG1 THR 74 - QD1 LEU 87 far 0 90 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 8904 from cnoeabs.peaks (4.23, 0.71, 22.21 ppm; 4.51 A increased from 4.01 A): 1 out of 2 assignments used, quality = 0.99: HA LYS 85 + QD2 LEU 87 OK 99 99 100 100 4.3-4.4 3.0/8906=74...(30) HB THR 92 - QD2 LEU 87 far 0 95 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 8906 from cnoeabs.peaks (8.57, 0.71, 22.21 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.90: H LYS 85 + QD2 LEU 87 OK 90 100 90 100 3.4-4.6 10036=89, 6967/8870=61...(23) H LEU 72 - QD2 LEU 87 far 0 100 0 - 8.4-9.9 Violated in 2 structures by 0.07 A. Peak 8907 from cnoeabs.peaks (8.54, 0.71, 25.72 ppm; 4.82 A increased from 4.54 A): 1 out of 2 assignments used, quality = 0.87: H LYS 85 + QD1 LEU 87 OK 87 87 100 100 3.8-4.6 10036/2.1=78...(21) H LEU 72 - QD1 LEU 87 far 0 71 0 - 8.4-9.0 Violated in 0 structures by 0.00 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 1.9-2.0 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 1.9-1.9 9211/1.8=93, 9210/3.9=64...(11) 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 2.4-2.9 9211=100, 8927/1.8=82...(10) Violated in 0 structures by 0.00 A. Peak 8929 from cnoeabs.peaks (0.91, 4.17, 60.43 ppm; 4.74 A increased from 3.99 A): 1 out of 7 assignments used, quality = 0.92: QG2 ILE 91 + HA TRP 88 OK 92 92 100 100 3.7-4.5 2.1/2953=92, 8976=87...(19) HB2 LEU 108 - HA TRP 88 far 9 89 10 - 4.9-5.8 QG2 VAL 80 - HA GLU 120 far 0 72 0 - 8.1-8.9 QD1 ILE 101 - HA TRP 88 far 0 68 0 - 8.1-8.9 QG2 ILE 101 - HA TRP 88 far 0 60 0 - 8.8-10.0 QG1 VAL 53 - HA PHE 38 far 0 87 0 - 9.6-10.7 QG2 ILE 91 - HA GLU 120 far 0 77 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 8930 from cnoeabs.peaks (0.32, 4.17, 60.43 ppm; 4.56 A): 1 out of 5 assignments used, quality = 0.99: QD1 ILE 91 + HA TRP 88 OK 99 99 100 100 3.5-3.9 8991=91, 2.1/8989=80...(22) HG2 LYS 123 - HA GLU 120 far 0 61 0 - 5.0-5.7 QD2 LEU 42 - HA PHE 38 far 0 85 0 - 5.4-5.8 HG2 LYS 123 - HA PHE 38 far 0 62 0 - 6.4-7.8 QD2 LEU 42 - HA GLU 120 far 0 85 0 - 7.0-7.9 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 1 assignment used, quality = 0.99: QG1 VAL 82 + HA TRP 88 OK 99 99 100 100 2.3-2.6 8826=92, 9973/3.0=71...(23) Violated in 0 structures by 0.00 A. Peak 8932 from cnoeabs.peaks (0.76, 4.17, 60.43 ppm; 4.27 A): 2 out of 12 assignments used, quality = 0.98: QD1 LEU 108 + HA TRP 88 OK 96 97 100 100 2.8-3.6 10168=77, 9012/7063=46...(17) QG2 THR 74 + HA GLU 120 OK 37 54 100 68 4.0-4.3 8618=35, 9438/2.9=21...(9) QG2 VAL 73 - HA TRP 88 far 5 100 5 - 4.5-4.9 QD2 LEU 108 - HA TRP 88 far 0 65 0 - 4.6-5.5 QD1 LEU 79 - HA TRP 88 far 0 73 0 - 6.2-6.5 QD1 LEU 72 - HA TRP 88 far 0 100 0 - 6.9-7.2 QD2 LEU 95 - HA TRP 88 far 0 83 0 - 6.9-7.5 QD1 LEU 79 - HA GLU 120 far 0 59 0 - 8.0-8.4 QD2 LEU 72 - HA TRP 88 far 0 100 0 - 8.0-8.3 QG2 VAL 73 - HA GLU 120 far 0 89 0 - 8.0-8.5 QG2 THR 74 - HA PHE 38 far 0 55 0 - 8.9-9.8 QG2 THR 74 - HA TRP 88 far 0 68 0 - 9.7-9.9 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 1.9-2.1 9267=100, 9268/2.5=95...(21) 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 2.7-3.1 2.1/10039=100...(24) HB3 LEU 69 - HZ2 TRP 88 far 0 96 0 - 8.1-8.7 HB ILE 136 - HZ2 TRP 88 far 0 86 0 - 8.3-9.4 HB3 GLN 111 - HZ2 TRP 88 far 0 100 0 - 8.9-9.3 HB2 LYS 86 - HZ2 TRP 88 far 0 78 0 - 9.3-10.4 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 3 assignments used, quality = 0.91: HG LEU 69 + HZ2 TRP 88 OK 91 91 100 100 6.2-6.6 2.1/9927=93, ~9888=84...(6) HB3 LYS 76 - HZ2 TRP 88 far 0 94 0 - 8.4-9.0 HB VAL 80 - HZ2 TRP 88 far 0 65 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 8941 from cnoeabs.peaks (1.55, 6.83, 113.40 ppm; 5.19 A): 2 out of 4 assignments used, quality = 0.99: HG2 ARG 109 + HZ2 TRP 88 OK 98 98 100 100 2.5-4.1 8920/2.8=80, 3.9/9267=71...(22) HG3 ARG 109 + HZ2 TRP 88 OK 70 70 100 100 3.3-4.8 3.9/9267=71...(18) HB3 LEU 79 - HZ2 TRP 88 far 0 100 0 - 6.0-6.2 HG3 LYS 76 - HZ2 TRP 88 far 0 65 0 - 8.8-9.5 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 3 assignments used, quality = 1.00: HG LEU 79 + HZ2 TRP 88 OK 100 100 100 100 4.0-4.5 2.1/8720=100...(18) HG12 ILE 83 + HZ2 TRP 88 OK 99 99 100 100 2.3-3.4 2.1/10039=100...(20) HG LEU 87 - HZ2 TRP 88 far 0 96 0 - 8.8-9.0 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 7 assignments used, quality = 1.00: QD1 LEU 79 + HZ2 TRP 88 OK 99 99 100 100 1.9-2.2 8720=99, 8721/2.5=78...(21) QG2 VAL 73 + HZ2 TRP 88 OK 69 84 85 96 4.0-4.5 8554=54, 8556/2.5=53...(13) QD1 LEU 108 - HZ2 TRP 88 far 0 62 0 - 5.0-5.3 QD1 ILE 136 - HZ2 TRP 88 far 0 86 0 - 5.4-6.2 QG1 VAL 80 - HZ2 TRP 88 far 0 78 0 - 7.2-7.8 QG2 THR 74 - HZ2 TRP 88 far 0 98 0 - 8.6-9.1 QD2 LEU 95 - HZ2 TRP 88 far 0 100 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 8944 from cnoeabs.peaks (0.78, 6.43, 122.14 ppm; 4.39 A): 2 out of 10 assignments used, quality = 1.00: QD1 LEU 79 + HH2 TRP 88 OK 99 99 100 100 2.0-2.5 8721=98, 8720/2.5=91...(19) QG2 VAL 73 + HH2 TRP 88 OK 82 83 100 100 2.2-2.7 8556=75, 8555/2.4=61...(12) QD1 LEU 108 - HH2 TRP 88 far 0 60 0 - 4.8-5.2 QD1 ILE 136 - HH2 TRP 88 far 0 85 0 - 6.9-7.8 QD2 LEU 95 - HH2 TRP 88 far 0 100 0 - 7.1-8.0 QG2 THR 74 - HH2 TRP 88 far 0 99 0 - 7.2-7.6 QG1 VAL 80 - HH2 TRP 88 far 0 80 0 - 8.2-8.9 QD1 LEU 72 - HH2 TRP 88 far 0 87 0 - 8.7-9.2 QD2 LEU 72 - HH2 TRP 88 far 0 93 0 - 8.7-9.3 QD2 LEU 126 - HH2 TRP 88 far 0 92 0 - 9.5-10.9 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 3.5-3.9 9916=97, 9914/2.5=92...(21) QG2 VAL 73 + HZ3 TRP 88 OK 99 99 100 100 2.0-2.4 8555=99, 8556/2.4=89...(14) QD2 LEU 108 + HZ3 TRP 88 OK 87 87 100 100 3.3-3.8 2.1/9916=86...(21) QD2 LEU 95 - HZ3 TRP 88 far 3 60 5 - 5.2-6.1 QD1 LEU 72 - HZ3 TRP 88 far 0 98 0 - 7.0-7.6 QD2 LEU 72 - HZ3 TRP 88 far 0 95 0 - 7.1-7.5 QD1 ILE 136 - HZ3 TRP 88 far 0 99 0 - 8.8-9.7 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 94 95 100 100 2.5-3.1 3511/9916=78, 10547=73...(16) QG2 ILE 91 + HZ3 TRP 88 OK 92 92 100 100 1.9-2.3 9894/8458=89, 8999=87...(17) HB2 LEU 64 - HZ3 TRP 88 far 0 76 0 - 8.3-9.1 QD1 LEU 29 - HZ3 TRP 88 far 0 83 0 - 9.7-10.7 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 = 0.95: QG2 THR 92 + HA ARG 89 OK 95 98 100 97 3.4-3.8 7076/7064=53...(9) QD1 LEU 69 - HA ARG 89 far 0 100 0 - 7.1-7.5 HB3 LEU 108 - HA ARG 89 far 0 76 0 - 7.2-7.8 HB2 LEU 72 - HA ARG 89 far 0 100 0 - 8.4-9.0 HG2 LYS 76 - HA ARG 89 far 0 100 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 8948 from cnoeabs.peaks (0.87, 4.29, 59.11 ppm; 6.80 A increased from 5.48 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 97 + HA ARG 89 OK 99 99 100 100 5.8-7.0 9130/8947=98...(5) QD1 ILE 101 + HA ARG 89 OK 77 95 100 81 6.0-6.7 9019/2999=45...(4) QG2 ILE 101 - HA ARG 89 far 0 97 0 - 7.4-8.5 QD2 LEU 97 - HA ARG 89 far 0 68 0 - 7.9-8.5 QD1 LEU 64 - HA ARG 89 far 0 95 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 8949 from cnoeabs.peaks (1.26, 4.29, 59.11 ppm; 4.78 A increased from 4.50 A): 1 out of 4 assignments used, quality = 0.78: QB ALA 104 + HA ARG 89 OK 78 87 100 90 4.5-4.8 9197/8947=69...(5) QG2 THR 99 - HA ARG 89 poor 20 100 20 - 4.6-5.7 HB3 LEU 97 - HA ARG 89 far 0 99 0 - 6.0-6.6 HB3 LEU 87 - HA ARG 89 far 0 57 0 - 6.7-7.5 Violated in 2 structures by 0.00 A. Peak 8952 from cnoeabs.peaks (5.01, 4.29, 59.11 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.97: HG1 THR 92 + HA ARG 89 OK 97 100 100 97 2.0-3.1 3.0/8947=69...(5) Violated in 0 structures by 0.00 A. Peak 8957 from cnoeabs.peaks (0.78, 4.08, 58.53 ppm; 5.01 A increased from 4.22 A): 1 out of 4 assignments used, quality = 0.64: QD1 LEU 72 + HA GLU 90 OK 64 85 100 75 4.4-5.1 3510/5.0=38...(6) QD2 LEU 72 - HA GLU 90 far 0 92 0 - 6.1-6.7 QD2 LEU 95 - HA GLU 90 far 0 100 0 - 6.9-7.0 QG2 VAL 73 - HA GLU 90 far 0 81 0 - 7.7-8.2 Violated in 1 structures by 0.00 A. Peak 8962 from cnoeabs.peaks (0.77, 3.70, 62.58 ppm; 3.61 A increased from 3.20 A): 3 out of 7 assignments used, quality = 1.00: QD1 LEU 72 + HA ILE 91 OK 98 98 100 99 3.3-3.6 3510=61, 8541/2987=54...(24) QD2 LEU 72 + HA ILE 91 OK 89 100 90 99 3.6-4.0 2.1/3510=52...(24) QD2 LEU 95 + HA ILE 91 OK 86 97 100 89 3.5-3.8 9075=34, 8733/8964=28...(18) QG2 VAL 73 - HA ILE 91 far 0 97 0 - 4.2-4.6 QD1 LEU 108 - HA ILE 91 far 0 83 0 - 5.2-5.4 QD1 LEU 79 - HA ILE 91 far 0 92 0 - 8.0-8.3 QG2 THR 74 - HA ILE 91 far 0 89 0 - 8.2-8.7 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 2.3-2.5 2.1/3510=69...(23) HB3 LEU 72 + HA ILE 91 OK 71 71 100 100 2.6-3.2 3.1/3510=58...(27) HG LEU 95 + HA ILE 91 OK 53 71 95 78 4.7-4.9 2.1/9075=41, ~9071=17...(10) Violated in 0 structures by 0.00 A. Peak 8964 from cnoeabs.peaks (4.00, 3.70, 62.58 ppm; 4.62 A increased from 4.10 A): 1 out of 2 assignments used, quality = 0.97: HA LEU 69 + HA ILE 91 OK 97 99 100 97 4.3-4.7 11533/2963=84...(7) HA GLU 75 - HA ILE 91 far 0 65 0 - 9.3-9.7 Violated in 3 structures by 0.01 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 3.6-3.9 8970/2.1=91, 8977/3.2=77...(29) QD1 LEU 108 + HB ILE 91 OK 99 100 100 99 2.6-2.9 9944=65, 10173/3.0=56...(11) QD2 LEU 108 + HB ILE 91 OK 78 81 100 96 2.8-3.7 2.1/9944=50, ~10173=34...(12) QD2 LEU 95 + HB ILE 91 OK 31 68 55 82 4.1-4.9 8970/2.1=31, 2.1/9071=25...(12) QD1 LEU 72 - HB ILE 91 far 0 99 0 - 5.7-5.9 QD2 LEU 72 - HB ILE 91 far 0 97 0 - 5.9-6.2 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 94 96 100 98 3.4-3.6 7076/7069=76, 9024=47...(11) HB2 LEU 72 + HB ILE 91 OK 73 73 100 100 4.5-4.7 10085/7055=48...(42) QD1 LEU 69 + HB ILE 91 OK 71 73 100 97 2.9-3.3 9894/2.1=62, 9930=43...(12) QB ALA 105 - HB ILE 91 far 0 73 0 - 6.0-6.5 HG2 LYS 76 - HB ILE 91 far 0 78 0 - 6.4-7.0 HG LEU 64 - HB ILE 91 far 0 100 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 8969 from cnoeabs.peaks (1.15, 3.70, 62.58 ppm; 4.26 A): 2 out of 6 assignments used, quality = 0.98: HB2 LEU 72 + HA ILE 91 OK 87 87 100 100 2.1-2.5 10085/2.9=55...(24) QD1 LEU 69 + HA ILE 91 OK 86 87 100 99 4.1-4.3 9894/2963=68, 9928=49...(15) HG2 LYS 76 - HA ILE 91 far 0 90 0 - 5.0-5.6 QG2 THR 92 - HA ILE 91 far 0 99 0 - 5.2-5.4 QB ALA 105 - HA ILE 91 far 0 57 0 - 8.3-8.7 HG LEU 64 - HA ILE 91 far 0 97 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 8970 from cnoeabs.peaks (0.76, 0.93, 18.02 ppm; 2.51 A): 2 out of 9 assignments used, quality = 0.99: QG2 VAL 73 + QG2 ILE 91 OK 98 100 100 98 1.8-2.0 8977/2989=41...(30) QD2 LEU 95 + QG2 ILE 91 OK 46 78 95 62 2.3-2.8 8473/9894=22...(16) QD2 LEU 108 - QG2 ILE 91 far 0 71 0 - 2.9-3.3 QD1 LEU 108 - QG2 ILE 91 far 0 98 0 - 3.4-3.8 QD2 LEU 72 - QG2 ILE 91 far 0 99 0 - 3.7-4.0 QD1 LEU 72 - QG2 ILE 91 far 0 100 0 - 4.0-4.3 QD1 LEU 79 - QG2 ILE 91 far 0 68 0 - 4.9-5.2 QG2 THR 74 - QG2 ILE 91 far 0 63 0 - 5.8-6.1 QD1 ILE 136 - QG2 ILE 91 far 0 100 0 - 9.4-10.0 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: QD1 LEU 69 + QG2 ILE 91 OK 100 100 100 100 1.7-1.8 9894=96, 2037/11533=31...(21) HB2 LEU 72 + QG2 ILE 91 OK 98 100 100 98 2.2-2.7 1.8/8535=25, 8537/3.3=22...(39) QG2 THR 92 - QG2 ILE 91 far 0 97 0 - 4.0-4.3 HG2 LYS 76 - QG2 ILE 91 far 0 100 0 - 4.6-5.1 HB3 LEU 108 - QG2 ILE 91 far 0 78 0 - 4.6-5.1 HG LEU 64 - QG2 ILE 91 far 0 68 0 - 6.3-7.2 QD1 LEU 26 - QG2 ILE 91 far 0 92 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 8972 from cnoeabs.peaks (1.78, 0.93, 18.02 ppm; 3.41 A): 2 out of 6 assignments used, quality = 0.96: HG LEU 72 + QG2 ILE 91 OK 90 100 90 100 3.4-3.8 3.0/8971=32, 3.7/8539=29...(40) HB3 LEU 72 + QG2 ILE 91 OK 65 65 100 100 2.1-2.6 1.8/8971=44, 3.0/8539=32...(45) HG LEU 95 - QG2 ILE 91 far 0 76 0 - 3.8-4.1 HB3 MET 59 - QG2 ILE 91 far 0 100 0 - 8.4-9.2 HG2 PRO 57 - QG2 ILE 91 far 0 100 0 - 9.1-9.5 HB ILE 83 - QG2 ILE 91 far 0 60 0 - 9.1-9.7 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 2.0-2.4 11533=99, 2037/9894=79...(11) HA GLU 75 - QG2 ILE 91 far 0 87 0 - 8.0-8.2 HB THR 107 - QG2 ILE 91 far 0 81 0 - 8.1-8.6 HA MET 113 - QG2 ILE 91 far 0 100 0 - 9.0-9.5 HA GLU 81 - QG2 ILE 91 far 0 68 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 8976 from cnoeabs.peaks (4.18, 0.93, 18.02 ppm; 4.72 A increased from 3.77 A): 1 out of 6 assignments used, quality = 0.99: HA TRP 88 + QG2 ILE 91 OK 99 99 100 100 3.7-4.5 2953/2.1=89, 8929=85...(19) HG1 THR 74 - QG2 ILE 91 far 0 99 0 - 6.0-6.3 HA LEU 64 - QG2 ILE 91 far 0 99 0 - 7.3-7.7 HA LYS 76 - QG2 ILE 91 far 0 71 0 - 7.4-7.7 HA PHE 67 - QG2 ILE 91 far 0 89 0 - 7.6-7.9 HA GLU 120 - QG2 ILE 91 far 0 93 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 8977 from cnoeabs.peaks (0.76, 0.32, 10.52 ppm; 2.58 A): 1 out of 8 assignments used, quality = 0.99: QG2 VAL 73 + QD1 ILE 91 OK 99 100 100 99 2.3-2.8 8593=64, 8970/2989=33...(28) QD1 LEU 72 - QD1 ILE 91 far 5 100 5 - 2.8-3.2 QD2 LEU 72 - QD1 ILE 91 far 0 100 0 - 4.1-4.3 QD2 LEU 95 - QD1 ILE 91 far 0 89 0 - 4.6-4.8 QD1 LEU 108 - QD1 ILE 91 far 0 93 0 - 4.8-5.0 QD1 LEU 79 - QD1 ILE 91 far 0 81 0 - 5.5-5.8 QG2 THR 74 - QD1 ILE 91 far 0 76 0 - 5.8-6.1 QD1 ILE 136 - QD1 ILE 91 far 0 100 0 - 9.6-9.9 Violated in 1 structures by 0.01 A. Peak 8978 from cnoeabs.peaks (0.09, 0.32, 10.52 ppm; 4.03 A increased from 3.79 A): 1 out of 1 assignment used, quality = 0.93: QG1 VAL 73 + QD1 ILE 91 OK 93 93 100 100 3.9-4.1 2.1/8977=98, 8586=82...(35) Violated in 2 structures by 0.01 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: HG2 LYS 76 + QD1 ILE 91 OK 89 90 100 99 2.3-2.7 1.8/8980=59, 8658=45...(20) HB2 LEU 72 + QD1 ILE 91 OK 86 87 100 99 1.8-1.9 3.1/8541=38, 3.0/8990=33...(28) QD1 LEU 69 - QD1 ILE 91 far 0 87 0 - 4.3-4.5 QG2 THR 92 - QD1 ILE 91 far 0 99 0 - 5.5-5.6 QB ALA 105 - QD1 ILE 91 far 0 57 0 - 6.6-7.0 HG LEU 64 - QD1 ILE 91 far 0 97 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 8980 from cnoeabs.peaks (1.53, 0.32, 10.52 ppm; 3.38 A): 1 out of 6 assignments used, quality = 0.99: HG3 LYS 76 + QD1 ILE 91 OK 99 100 100 100 1.9-2.3 1.8/8979=78, 8661=51...(14) HD2 LYS 76 - QD1 ILE 91 far 0 100 0 - 4.0-4.2 HG3 LYS 85 - QD1 ILE 91 far 0 97 0 - 6.4-6.8 HB3 LEU 79 - QD1 ILE 91 far 0 85 0 - 8.1-8.4 HG2 LYS 93 - QD1 ILE 91 far 0 100 0 - 8.4-8.7 QB ALA 135 - QD1 ILE 91 far 0 99 0 - 8.8-9.0 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 2.9-3.1 3.1/8541=48, 1.8/8537=44...(27) HG LEU 72 + QD1 ILE 91 OK 93 93 100 99 3.2-3.6 2.1/8541=61, 2.1/8542=43...(24) HB3 MET 68 - QD1 ILE 91 far 0 71 0 - 7.2-7.5 HD3 LYS 86 - QD1 ILE 91 far 0 100 0 - 9.4-10.1 HB VAL 80 - QD1 ILE 91 far 0 85 0 - 9.5-9.7 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 3.5-4.5 2930/2986=58...(11) HB2 GLU 90 + QD1 ILE 91 OK 95 96 100 99 2.3-4.1 2923/2986=56, 10077=53...(13) QE MET 59 - QD1 ILE 91 far 0 68 0 - 7.3-8.9 HB2 GLN 111 - QD1 ILE 91 far 0 87 0 - 9.6-10.0 QE MET 113 - QD1 ILE 91 far 0 76 0 - 9.8-10.3 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 4 assignments used, quality = 0.96: HE2 LYS 76 + QD1 ILE 91 OK 89 99 90 100 2.7-4.2 3.9/8979=54, 3.9/8980=51...(22) HE3 LYS 76 + QD1 ILE 91 OK 67 96 70 100 3.0-4.5 3.9/8979=54, 3.9/8980=51...(22) HB3 TYR 70 - QD1 ILE 91 far 0 81 0 - 7.8-8.1 HB3 GLU 120 - QD1 ILE 91 far 0 73 0 - 9.1-10.5 Violated in 2 structures by 0.00 A. Peak 8985 from cnoeabs.peaks (3.20, 0.32, 10.52 ppm; 3.26 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 73 + QD1 ILE 91 OK 99 99 100 100 2.1-2.4 8582=91, 3.2/8977=58...(38) 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 4.8-6.1 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 2.6-3.1 8929=94, 10067/1.8=76...(16) HA LYS 76 - HG13 ILE 91 far 0 81 0 - 7.6-7.9 HG1 THR 74 - HG13 ILE 91 far 0 100 0 - 8.1-8.3 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 4 assignments used, quality = 0.99: HA LEU 72 + QD1 ILE 91 OK 99 99 100 100 3.7-3.8 8538=71, 3.6/8996=57...(26) HA MET 68 - QD1 ILE 91 far 0 100 0 - 7.0-7.2 HA LEU 66 - QD1 ILE 91 far 0 89 0 - 8.6-8.9 HA ALA 104 - QD1 ILE 91 far 0 100 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 8991 from cnoeabs.peaks (4.16, 0.32, 10.52 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.94: HA TRP 88 + QD1 ILE 91 OK 94 95 100 100 3.5-3.9 8930=69, 4013/2.1=54...(21) HA LYS 76 - QD1 ILE 91 far 0 100 0 - 4.8-5.1 HG1 THR 74 - QD1 ILE 91 far 0 95 0 - 5.6-5.9 Violated in 2 structures by 0.01 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 1 structures by 0.00 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 4.0-4.3 8650=65, 6814/8979=63...(21) QE TYR 112 - QD1 ILE 91 far 0 97 0 - 5.4-6.1 QD PHE 67 - QD1 ILE 91 far 0 63 0 - 8.9-9.4 Violated in 1 structures by 0.00 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 3.7-4.5 8999/2989=76...(20) Violated in 0 structures by 0.00 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 2.7-3.0 8577=97, 2179/8977=72...(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 2.2-2.8 8993/2.1=80...(16) 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 2.7-3.1 2.5/8999=60...(17) 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 1.9-2.3 2.5/8998=66...(17) 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 = 0.94: H GLY 94 + HA ILE 91 OK 94 98 100 96 3.5-3.8 10082/2963=45...(12) Violated in 0 structures by 0.00 A. Peak 9002 from cnoeabs.peaks (8.58, 0.32, 10.52 ppm; 4.47 A increased from 4.21 A): 1 out of 2 assignments used, quality = 0.95: H LEU 72 + QD1 ILE 91 OK 95 95 100 100 4.3-4.5 8530=81, 3.0/8996=75...(29) H LYS 85 - QD1 ILE 91 far 0 83 0 - 7.3-7.6 Violated in 2 structures by 0.00 A. Peak 9003 from cnoeabs.peaks (7.55, 3.65, 66.86 ppm; 4.52 A): 1 out of 3 assignments used, quality = 0.96: H LEU 95 + HA THR 92 OK 96 96 100 100 3.5-3.6 7120/9067=65...(18) H ILE 91 - HA THR 92 far 0 83 0 - 5.3-5.4 H TRP 88 - HA THR 92 far 0 95 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 9005 from cnoeabs.peaks (7.53, 1.15, 22.16 ppm; 3.83 A): 0 out of 5 assignments used, quality = 0.00: H ILE 91 - QG2 THR 92 far 0 100 0 - 4.7-4.9 H LEU 95 - QG2 THR 92 far 0 97 0 - 5.1-5.2 H TRP 88 - QG2 THR 92 far 0 98 0 - 6.0-6.3 HD21 ASN 54 - QG2 THR 18 far 0 21 0 - 9.0-17.0 H LYS 86 - QG2 THR 92 far 0 65 0 - 9.8-10.2 Violated in 20 structures by 0.49 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 2.1-2.8 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 2.1-3.0 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): 1 out of 6 assignments used, quality = 0.91: HA ALA 105 + QG2 THR 92 OK 91 95 100 96 3.8-4.3 9198/9197=69...(7) HB3 TRP 88 - QG2 THR 92 far 3 60 5 - 4.7-5.1 HB3 HIS 10 - QG2 THR 18 far 0 40 0 - 6.4-17.2 HB3 ASN 96 - QG2 THR 92 far 0 92 0 - 7.4-7.8 HB3 PHE 106 - QG2 THR 92 far 0 65 0 - 7.9-8.1 HA LEU 79 - QG2 THR 92 far 0 63 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 9016 from cnoeabs.peaks (1.68, 3.65, 66.86 ppm; 3.78 A): 2 out of 8 assignments used, quality = 1.00: HG LEU 97 + HA THR 92 OK 100 100 100 100 2.5-2.8 2.1/9017=75, 2.1/9124=46...(44) HB3 LEU 95 + HA THR 92 OK 72 73 100 98 3.9-4.1 3.1/9067=60, 3.9/9003=37...(20) HB2 LEU 95 - HA THR 92 far 0 95 0 - 4.9-5.1 HB2 MET 68 - HA THR 92 far 0 89 0 - 6.4-6.7 HD2 LYS 93 - HA THR 92 far 0 100 0 - 6.4-7.9 HD3 LYS 93 - HA THR 92 far 0 63 0 - 6.9-8.1 HG2 ARG 89 - HA THR 92 far 0 95 0 - 7.6-9.3 HB VAL 71 - HA THR 92 far 0 95 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 9017 from cnoeabs.peaks (0.86, 3.65, 66.86 ppm; 3.50 A): 1 out of 6 assignments used, quality = 0.78: QD1 LEU 97 + HA THR 92 OK 78 78 100 100 2.0-2.9 9116=68, 9027/3006=57...(35) QD2 LEU 97 - HA THR 92 far 0 96 0 - 4.0-4.4 QD1 LEU 64 - HA THR 92 far 0 100 0 - 4.4-5.0 QD1 ILE 101 - HA THR 92 far 0 65 0 - 5.0-5.3 QG2 ILE 101 - HA THR 92 far 0 73 0 - 7.0-8.0 QG2 ILE 56 - HA THR 92 far 0 99 0 - 9.7-10.3 Violated in 0 structures by 0.00 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 100 100 100 100 3.5-3.8 10167=99, 10553/2.9=52...(14) QD2 LEU 108 + HA THR 92 OK 93 93 100 99 2.9-3.2 2.1/10167=69...(17) QD2 LEU 72 - HA THR 92 far 0 89 0 - 6.2-6.5 QG2 VAL 73 - HA THR 92 far 0 97 0 - 6.4-6.6 QD1 LEU 72 - HA THR 92 far 0 95 0 - 6.9-7.2 Violated in 0 structures by 0.00 A. Peak 9019 from cnoeabs.peaks (0.88, 4.24, 67.71 ppm; 3.87 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 97 + HB THR 92 OK 100 100 100 100 2.6-3.6 9113=99, 9130/2.1=89...(36) QD1 ILE 101 + HB THR 92 OK 91 97 100 94 3.7-3.9 10178/9021=45, ~9025=27...(13) QD2 LEU 97 - HB THR 92 far 0 60 0 - 4.3-4.6 QG2 ILE 101 - HB THR 92 far 0 99 0 - 6.0-7.1 QD1 LEU 64 - HB THR 92 far 0 90 0 - 6.0-6.8 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 4.1-4.2 9259=100, 10167/3.0=80...(15) QD2 LEU 108 + HB THR 92 OK 93 93 100 100 4.1-4.3 2.1/9259=83, ~10167=51...(16) QD2 LEU 72 - HB THR 92 far 0 89 0 - 7.9-8.3 QD1 LEU 72 - HB THR 92 far 0 95 0 - 8.2-8.4 QG2 VAL 73 - HB THR 92 far 0 97 0 - 8.2-8.4 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 4 assignments used, quality = 0.87: HB2 LEU 97 + HB THR 92 OK 87 87 100 100 3.3-3.6 1.8/9106=74, 3.2/9113=67...(35) HD3 LYS 93 - HB THR 92 far 0 65 0 - 5.3-6.6 HG LEU 108 - HB THR 92 far 0 90 0 - 5.9-6.1 HB3 LEU 64 - HB THR 92 far 0 99 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 9022 from cnoeabs.peaks (1.72, 4.24, 67.71 ppm; 5.59 A increased from 4.47 A): 1 out of 2 assignments used, quality = 0.85: HB3 LEU 95 + HB THR 92 OK 85 85 100 100 5.2-5.4 ~10082=65, 3.9/10088=63...(24) HG3 ARG 89 - HB THR 92 poor 20 100 20 - 5.3-7.4 Violated in 0 structures by 0.00 A. Peak 9023 from cnoeabs.peaks (1.88, 4.24, 67.71 ppm; 5.08 A increased from 4.78 A): 1 out of 4 assignments used, quality = 0.87: HB3 LYS 93 + HB THR 92 OK 87 92 100 95 4.9-5.0 7089/4.7=69...(4) HB ILE 101 - HB THR 92 far 0 71 0 - 5.5-6.4 HB3 ARG 89 - HB THR 92 far 0 73 0 - 5.9-7.2 HG LEU 69 - HB THR 92 far 0 90 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 9024 from cnoeabs.peaks (2.38, 1.15, 22.16 ppm; 4.39 A): 3 out of 5 assignments used, quality = 0.99: HB ILE 91 + QG2 THR 92 OK 97 98 100 99 3.4-3.6 7069/7076=78, 8968=64...(11) HG2 MET 59 + QG2 THR 92 OK 65 100 70 93 3.7-5.9 3.4/10083=70...(11) HG3 MET 59 + QG2 THR 92 OK 22 98 25 92 4.3-5.6 3.4/10083=70...(10) HG2 GLN 25 - QG2 THR 18 far 0 38 0 - 7.2-16.2 HG3 GLN 25 - QG2 THR 18 far 0 25 0 - 7.7-17.3 Violated in 0 structures by 0.00 A. Peak 9025 from cnoeabs.peaks (1.91, 1.15, 22.16 ppm; 4.48 A increased from 3.78 A): 1 out of 15 assignments used, quality = 0.97: HB ILE 101 + QG2 THR 92 OK 97 99 100 98 4.1-4.4 9199/9197=87...(9) HB2 MET 59 - QG2 THR 92 far 5 97 5 - 4.7-5.7 HB3 ARG 89 - QG2 THR 92 far 0 99 0 - 5.3-5.7 HB2 ARG 89 - QG2 THR 92 far 0 71 0 - 5.4-6.2 HB3 LYS 93 - QG2 THR 92 far 0 89 0 - 5.6-5.6 HB2 LYS 24 - QG2 THR 18 far 0 38 0 - 6.0-16.2 HB3 LEU 69 - QG2 THR 92 far 0 100 0 - 7.4-7.8 QE MET 68 - QG2 THR 92 far 0 100 0 - 7.5-7.7 HG3 PRO 12 - QG2 THR 18 far 0 33 0 - 7.6-13.4 HB2 GLN 62 - QG2 THR 92 far 0 87 0 - 7.7-9.6 HB3 GLN 111 - QG2 THR 92 far 0 97 0 - 7.9-8.6 HG2 PRO 12 - QG2 THR 18 far 0 30 0 - 8.1-13.6 HB2 LYS 86 - QG2 THR 92 far 0 99 0 - 8.8-10.0 HG13 ILE 83 - QG2 THR 92 far 0 99 0 - 8.9-9.6 HB2 GLN 62 - QG2 THR 18 far 0 30 0 - 9.4-16.4 Violated in 0 structures by 0.00 A. Peak 9026 from cnoeabs.peaks (1.63, 1.15, 22.16 ppm; 3.33 A increased from 3.13 A): 2 out of 9 assignments used, quality = 0.95: HG LEU 108 + QG2 THR 92 OK 79 81 100 98 3.0-3.3 2.1/9028=49...(17) HB2 LEU 97 + QG2 THR 92 OK 76 76 100 100 2.9-3.4 1.8/10105=59...(34) HD3 LYS 93 - QG2 THR 92 far 0 78 0 - 6.2-7.3 HD2 LYS 24 - QG2 THR 18 far 0 40 0 - 6.5-17.6 HB3 LEU 64 - QG2 THR 92 far 0 96 0 - 6.6-7.9 HB2 LEU 87 - QG2 THR 92 far 0 95 0 - 7.8-9.4 HB2 PRO 57 - QG2 THR 92 far 0 81 0 - 7.8-8.5 HB3 LEU 26 - QG2 THR 18 far 0 39 0 - 8.8-18.8 HB3 LEU 64 - QG2 THR 18 far 0 36 0 - 9.9-17.5 Violated in 0 structures by 0.00 A. Peak 9027 from cnoeabs.peaks (0.87, 1.15, 22.16 ppm; 2.62 A): 2 out of 8 assignments used, quality = 0.97: QD1 LEU 97 + QG2 THR 92 OK 96 97 100 99 1.7-2.4 9130=69, 9113/2.1=31...(35) QD1 ILE 101 + QG2 THR 92 OK 32 90 45 78 2.7-3.1 9195/9197=24...(13) QD2 LEU 97 - QG2 THR 92 far 0 76 0 - 4.0-4.3 QD1 LEU 64 - QG2 THR 92 far 0 97 0 - 4.2-4.9 QG2 ILE 101 - QG2 THR 92 far 0 95 0 - 4.2-5.1 QG2 ILE 56 - QG2 THR 18 far 0 40 0 - 6.2-13.6 QG2 ILE 83 - QG2 THR 92 far 0 93 0 - 8.6-9.5 QG2 ILE 56 - QG2 THR 92 far 0 100 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 9028 from cnoeabs.peaks (0.76, 1.15, 22.16 ppm; 2.71 A): 2 out of 7 assignments used, quality = 0.97: QD1 LEU 108 + QG2 THR 92 OK 93 97 100 96 1.7-1.8 9196/9197=36...(21) QD2 LEU 108 + QG2 THR 92 OK 58 65 100 89 1.8-2.0 2.1/9026=22, ~9259=17...(22) QD2 LEU 95 - QG2 THR 92 far 0 83 0 - 4.5-4.8 QG2 VAL 73 - QG2 THR 92 far 0 100 0 - 5.8-5.9 QD2 LEU 72 - QG2 THR 92 far 0 100 0 - 6.8-7.1 QD1 LEU 72 - QG2 THR 92 far 0 100 0 - 7.1-7.3 QD1 LEU 79 - QG2 THR 92 far 0 73 0 - 7.4-7.7 Violated in 0 structures by 0.00 A. Peak 9029 from cnoeabs.peaks (0.32, 1.15, 22.16 ppm; 5.69 A increased from 5.35 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 91 + QG2 THR 92 OK 99 99 100 99 5.5-5.6 7073/7076=88...(7) Violated in 0 structures by 0.00 A. Peak 9033 from cnoeabs.peaks (4.55, 1.15, 22.16 ppm; 5.30 A increased from 4.71 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 97 + QG2 THR 92 OK 100 100 100 100 4.7-5.2 3.7/9130=93...(30) HA PRO 98 - QG2 THR 92 far 0 99 0 - 5.8-6.8 HA MET 59 - QG2 THR 92 far 0 100 0 - 6.5-7.4 Violated in 0 structures by 0.00 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 4.8-4.9 4.8=100 HA2 GLY 94 + HA LYS 93 OK 89 89 100 100 4.8-4.9 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 4.9-5.5 3.0/7103=88, 9042/1.8=79...(18) HA THR 92 - HG3 LYS 93 far 0 99 0 - 7.7-7.9 Violated in 0 structures by 0.00 A. Peak 9042 from cnoeabs.peaks (3.67, 1.53, 24.58 ppm; 6.18 A): 1 out of 5 assignments used, quality = 0.65: HA2 GLY 94 + HG2 LYS 93 OK 65 65 100 100 4.8-5.4 3.0/3055=93, 9041/1.8=87...(17) HA THR 92 - HG2 LYS 93 far 0 96 0 - 6.9-7.2 HA ILE 83 - HG3 LYS 76 far 0 95 0 - 8.6-8.9 HA THR 92 - HG3 LYS 76 far 0 88 0 - 9.5-10.0 HA2 GLY 94 - HG3 LYS 76 far 0 58 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 9046 from cnoeabs.peaks (4.23, 3.96, 46.49 ppm; 5.65 A increased from 5.32 A): 1 out of 2 assignments used, quality = 0.95: HA LYS 93 + HA3 GLY 94 OK 95 95 100 100 5.3-5.3 10105/3.5=78...(13) HB THR 92 - HA3 GLY 94 far 0 95 0 - 7.2-7.3 Violated in 0 structures by 0.00 A. Peak 9051 from cnoeabs.peaks (1.83, 3.64, 46.49 ppm; 6.16 A): 3 out of 4 assignments used, quality = 1.00: HB2 LYS 93 + HA2 GLY 94 OK 99 99 100 100 3.8-4.0 7100/7108=99, ~3044=86...(19) HB3 MET 68 + HA2 GLY 94 OK 73 96 85 90 5.7-6.6 4.2/8451=41, 9054/1.8=41...(8) HB3 LEU 72 + HA2 GLY 94 OK 65 65 100 100 5.8-6.5 3.2/9053=99, ~9258=82...(14) HG LEU 69 - HA2 GLY 94 far 0 73 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 9053 from cnoeabs.peaks (0.76, 3.64, 46.49 ppm; 3.53 A): 1 out of 5 assignments used, quality = 0.97: QD2 LEU 72 + HA2 GLY 94 OK 97 100 100 97 2.9-3.7 11723/1.8=48, ~9258=40...(14) QD2 LEU 95 - HA2 GLY 94 far 0 95 0 - 4.1-4.2 QD1 LEU 72 - HA2 GLY 94 far 0 99 0 - 4.1-4.7 QG2 VAL 73 - HA2 GLY 94 far 0 98 0 - 8.5-8.9 QD1 LEU 108 - HA2 GLY 94 far 0 87 0 - 8.6-8.9 Violated in 2 structures by 0.01 A. Peak 9054 from cnoeabs.peaks (1.84, 3.96, 46.49 ppm; 5.87 A): 2 out of 3 assignments used, quality = 1.00: HB2 LYS 93 + HA3 GLY 94 OK 100 100 100 100 4.4-4.5 7100/3.0=99, ~3044=81...(20) HB3 MET 68 + HA3 GLY 94 OK 84 92 100 91 4.7-5.5 4.2/8421=74, 9051/1.8=24...(7) HG LEU 69 - HA3 GLY 94 far 0 81 0 - 8.1-8.6 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 = 0.99: QD2 LEU 72 + HA3 GLY 94 OK 97 99 100 98 2.0-2.6 9053/1.8=64, 11723=58...(12) QD2 LEU 95 + HA3 GLY 94 OK 66 78 100 85 2.9-3.1 7119/3.5=37, 9053/1.8=23...(14) QD1 LEU 72 + HA3 GLY 94 OK 43 100 45 96 3.4-3.9 9258=47, ~9053=39...(13) QD2 LEU 108 - HA3 GLY 94 far 0 71 0 - 6.9-7.4 QG2 VAL 73 - HA3 GLY 94 far 0 100 0 - 7.0-7.5 QD1 LEU 108 - HA3 GLY 94 far 0 98 0 - 7.6-7.9 QG2 THR 74 - HA3 GLY 94 far 0 63 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 9061 from cnoeabs.peaks (3.67, 4.27, 54.31 ppm; 5.86 A increased from 4.69 A): 1 out of 2 assignments used, quality = 0.87: HA THR 92 + HA LEU 95 OK 87 87 100 100 5.7-5.9 9067/4.0=88, 9003/3.0=73...(15) HA ILE 83 - HA ALA 135 far 0 85 0 - 6.4-6.8 Violated in 1 structures by 0.00 A. Peak 9062 from cnoeabs.peaks (2.73, 4.27, 54.31 ppm; 5.03 A): 1 out of 3 assignments used, quality = 1.00: HB2 ASN 96 + HA LEU 95 OK 100 100 100 100 4.1-4.5 1.8/10101=88...(10) HB2 ASN 84 - HA ALA 135 far 0 68 0 - 5.4-5.7 HB3 ASP 137 - HA ALA 135 far 0 78 0 - 5.5-5.8 Violated in 0 structures by 0.00 A. Peak 9063 from cnoeabs.peaks (1.17, 4.27, 54.31 ppm; 5.66 A increased from 5.33 A): 1 out of 4 assignments used, quality = 0.96: QD1 LEU 69 + HA LEU 95 OK 96 100 100 96 5.3-5.7 2143/3.9=53...(7) QG2 THR 92 - HA LEU 95 far 0 90 0 - 6.9-7.0 HB2 LEU 72 - HA LEU 95 far 0 100 0 - 8.0-8.5 QD1 LEU 26 - HA LEU 95 far 0 98 0 - 8.9-9.4 Violated in 1 structures by 0.00 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 2.2-2.4 9067/2.1=99...(21) HA2 GLY 94 + HG LEU 95 OK 88 89 100 100 5.0-5.1 3.5/7118=88...(13) 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 4.9-5.1 9017/3.1=100...(21) HA2 GLY 94 + HB2 LEU 95 OK 97 97 100 100 6.2-6.3 9061/3.0=97...(15) 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 5 assignments used, quality = 0.68: HA LEU 69 + QD1 LEU 95 OK 68 68 100 100 3.5-3.8 8733/2.1=72, 3.0/9073=62...(17) HA3 GLY 94 - QD1 LEU 95 far 0 92 0 - 5.2-5.3 HA ALA 60 - QD1 LEU 95 far 0 92 0 - 8.4-9.1 HA LYS 114 - HG LEU 42 far 0 64 0 - 9.5-10.6 HA PHE 106 - QD1 LEU 95 far 0 95 0 - 9.9-10.4 Violated in 0 structures by 0.00 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 2.0-2.3 9017=43, 3006/9074=38...(23) HA2 GLY 94 - QD1 LEU 95 far 0 65 0 - 6.2-6.2 Violated in 0 structures by 0.00 A. Peak 9071 from cnoeabs.peaks (2.42, 0.82, 26.88 ppm; 5.35 A): 3 out of 10 assignments used, quality = 1.00: QE MET 46 + HG LEU 42 OK 100 100 100 100 4.1-4.8 10701/2.1=97...(12) HG2 MET 46 + HG LEU 42 OK 61 61 100 100 2.9-5.1 ~8151=76, ~8151=73...(16) HB ILE 91 + QD1 LEU 95 OK 56 60 100 93 4.1-4.7 ~9075=34, 9930/9074=33...(13) HG3 MET 59 - QD1 LEU 95 poor 18 60 30 - 4.1-6.3 HG2 MET 68 - QD1 LEU 95 far 9 93 10 - 5.6-5.9 HG3 GLN 25 - QD1 LEU 95 far 0 92 0 - 7.1-8.6 HG2 GLN 25 - QD1 LEU 95 far 0 60 0 - 7.4-8.6 HG3 GLN 47 - HG LEU 42 far 0 97 0 - 9.4-10.4 HG2 GLN 47 - HG LEU 42 far 0 97 0 - 9.4-10.7 HB3 PRO 118 - HG LEU 42 far 0 100 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 9072 from cnoeabs.peaks (1.93, 0.82, 26.88 ppm; 4.81 A increased from 4.27 A): 2 out of 12 assignments used, quality = 0.83: HB3 LEU 69 + QD1 LEU 95 OK 71 71 100 100 4.6-4.9 1.8/9073=95, 3.0/9066=79...(26) HB2 MET 59 + QD1 LEU 95 OK 40 97 95 44 4.3-5.9 10109/941=18...(6) QE MET 68 - QD1 LEU 95 far 0 76 0 - 5.1-5.5 HB2 GLN 62 - QD1 LEU 95 far 0 100 0 - 6.8-8.2 HB ILE 101 - QD1 LEU 95 far 0 60 0 - 7.2-7.7 HB3 PRO 52 - HG LEU 42 far 0 98 0 - 8.3-9.8 HB2 PRO 118 - HG LEU 42 far 0 97 0 - 8.4-9.1 HB2 ARG 89 - QD1 LEU 95 far 0 100 0 - 8.5-9.4 HB3 PRO 98 - QD1 LEU 95 far 0 81 0 - 8.8-9.2 HB ILE 56 - QD1 LEU 95 far 0 71 0 - 8.9-9.9 HB3 LEU 69 - HG LEU 42 far 0 69 0 - 9.5-9.9 HB3 GLU 122 - HG LEU 42 far 0 95 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 9073 from cnoeabs.peaks (1.37, 0.82, 26.88 ppm; 3.96 A): 1 out of 9 assignments used, quality = 0.97: HB2 LEU 69 + QD1 LEU 95 OK 97 97 100 100 3.2-3.7 3.0/9066=58...(22) HB3 LEU 39 - HG LEU 42 far 0 99 0 - 5.4-6.5 HG LEU 116 - HG LEU 42 far 0 59 0 - 5.6-6.2 HG LEU 116 - QD1 LEU 95 far 0 60 0 - 7.7-8.2 HG2 ARG 49 - HG LEU 42 far 0 93 0 - 7.9-9.5 HB VAL 82 - QD1 LEU 95 far 0 100 0 - 9.2-9.5 HB2 ARG 109 - QD1 LEU 95 far 0 99 0 - 9.2-10.1 HD3 LYS 76 - QD1 LEU 95 far 0 65 0 - 9.5-11.6 HB2 LEU 69 - HG LEU 42 far 0 96 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 9074 from cnoeabs.peaks (1.16, 0.82, 26.88 ppm; 3.00 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 69 + QD1 LEU 95 OK 95 99 100 95 1.7-1.9 8473/2.1=38...(22) QG2 THR 92 + QD1 LEU 95 OK 94 100 100 94 2.7-3.1 3006/9067=39...(26) HG LEU 64 - QD1 LEU 95 far 0 81 0 - 3.9-4.3 HB3 LEU 108 - QD1 LEU 95 far 0 65 0 - 5.7-6.1 QD1 LEU 26 - HG LEU 42 far 0 81 0 - 5.9-6.9 HB2 LEU 72 - QD1 LEU 95 far 0 99 0 - 6.0-6.3 QD1 LEU 26 - QD1 LEU 95 far 0 83 0 - 6.9-7.4 HG2 LYS 76 - QD1 LEU 95 far 0 100 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 9075 from cnoeabs.peaks (3.69, 0.78, 22.75 ppm; 3.98 A): 3 out of 11 assignments used, quality = 0.93: HA ILE 91 + QD2 LEU 95 OK 84 93 100 90 3.5-3.8 8964/8733=34, 8962=27...(19) HA ILE 91 + QD2 LEU 72 OK 38 38 100 99 3.6-4.0 8962/2.1=45...(23) HB THR 74 + QG2 THR 74 OK 32 32 100 100 2.1-2.1 2.1=100 HA ILE 83 - QD1 LEU 79 far 0 76 0 - 4.7-5.0 HA ILE 136 - QD1 LEU 79 far 0 76 0 - 6.7-7.1 HB THR 74 - QD2 LEU 72 far 0 22 0 - 7.7-7.8 HA THR 107 - QD1 LEU 79 far 0 67 0 - 7.9-8.1 HA ILE 91 - QD1 LEU 79 far 0 87 0 - 8.0-8.3 HA ILE 91 - QG2 THR 74 far 0 54 0 - 8.2-8.7 HB THR 74 - QD1 LEU 79 far 0 57 0 - 8.4-8.9 HB THR 74 - QD2 LEU 95 far 0 63 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 9076 from cnoeabs.peaks (2.43, 0.78, 22.75 ppm; 4.06 A increased from 3.82 A): 1 out of 6 assignments used, quality = 1.00: HG2 MET 68 + QD2 LEU 95 OK 100 100 100 100 3.7-3.9 8428=100, 1.8/8427=89...(17) HG2 MET 68 - QD2 LEU 72 far 0 44 0 - 4.9-5.1 HG3 GLU 131 - QD1 LEU 79 far 0 94 0 - 8.7-9.0 QE MET 46 - QD1 LEU 79 far 0 84 0 - 8.9-9.4 HG3 GLN 133 - QD1 LEU 79 far 0 89 0 - 9.6-10.6 HG2 MET 68 - QG2 THR 74 far 0 63 0 - 9.8-9.9 Violated in 0 structures by 0.00 A. Peak 9077 from cnoeabs.peaks (1.69, 3.11, 37.09 ppm; 5.18 A): 3 out of 4 assignments used, quality = 1.00: HB3 LEU 95 + HB3 ASN 96 OK 99 99 100 100 3.6-4.3 3.0/10122=78...(15) HG LEU 97 + HB3 ASN 96 OK 96 97 100 100 4.9-5.4 2.1/9078=80...(12) HB2 LEU 95 + HB3 ASN 96 OK 60 60 100 100 4.5-5.2 3.0/10122=78...(13) HD2 LYS 93 - HB3 ASN 96 far 0 89 0 - 8.3-10.5 Violated in 0 structures by 0.00 A. Peak 9078 from cnoeabs.peaks (0.84, 3.11, 37.09 ppm; 5.02 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 97 + HB3 ASN 96 OK 100 100 100 100 3.0-3.7 9126=97, 9081/1.8=85...(14) QD1 LEU 95 - HB3 ASN 96 far 3 63 5 - 5.2-5.8 QD1 LEU 64 - HB3 ASN 96 far 0 92 0 - 6.7-7.4 QG2 ILE 56 - HB3 ASN 96 far 0 81 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 9079 from cnoeabs.peaks (1.67, 2.74, 37.09 ppm; 5.62 A increased from 5.00 A): 2 out of 5 assignments used, quality = 1.00: HB2 LEU 95 + HB2 ASN 96 OK 100 100 100 100 5.4-5.5 3.0/10123=92...(13) HG LEU 97 + HB2 ASN 96 OK 65 93 70 100 5.8-6.2 2.1/9081=94...(13) HB2 MET 68 - HB2 ASN 96 far 0 99 0 - 7.1-7.9 HD2 LYS 93 - HB2 ASN 96 far 0 99 0 - 7.9-10.1 HD3 LYS 93 - HB2 ASN 96 far 0 85 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 9081 from cnoeabs.peaks (0.84, 2.74, 37.09 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 97 + HB2 ASN 96 OK 97 98 100 99 4.2-4.8 9126/1.8=70...(13) QD1 LEU 95 - HB2 ASN 96 far 0 81 0 - 6.2-6.4 QD1 LEU 64 - HB2 ASN 96 far 0 78 0 - 7.8-8.1 Violated in 4 structures by 0.02 A. Peak 9083 from cnoeabs.peaks (0.79, 4.38, 53.73 ppm; 4.41 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 95 - HA ASN 96 far 0 76 0 - 6.0-6.3 QD2 LEU 95 - HA ASN 96 far 0 90 0 - 6.1-6.2 QD2 LEU 95 - HA ASP 30 far 0 39 0 - 7.3-8.4 QD1 LEU 95 - HA ASP 30 far 0 31 0 - 9.3-10.3 Violated in 20 structures by 0.96 A. Peak 9085 from cnoeabs.peaks (4.21, 4.38, 53.73 ppm; 3.80 A): 1 out of 2 assignments used, quality = 0.97: HA LYS 93 + HA ASN 96 OK 97 99 100 97 3.4-4.1 11040=74, 11692/7130=72...(8) HA PHE 67 - HA ASP 30 far 0 37 0 - 9.4-10.8 Violated in 2 structures by 0.02 A. Peak 9103 from cnoeabs.peaks (7.55, 0.88, 26.03 ppm; 4.88 A increased from 4.34 A): 1 out of 3 assignments used, quality = 0.97: H LEU 95 + QD1 LEU 97 OK 97 97 100 100 4.5-4.9 10137/2.1=81...(15) H ILE 91 - QD1 LEU 97 far 0 87 0 - 6.5-7.3 H TRP 88 - QD1 LEU 97 far 0 97 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 9104 from cnoeabs.peaks (7.66, 3.42, 50.25 ppm; 5.09 A increased from 4.52 A): 1 out of 1 assignment used, quality = 1.00: H LEU 97 + HD2 PRO 98 OK 100 100 100 100 4.7-4.8 4.8=100 Violated in 0 structures by 0.00 A. Peak 9105 from cnoeabs.peaks (7.67, 3.90, 50.25 ppm; 5.21 A increased from 4.91 A): 1 out of 1 assignment used, quality = 0.93: H LEU 97 + HD3 PRO 98 OK 93 93 100 100 4.8-5.1 4.8=100 Violated in 0 structures by 0.00 A. Peak 9106 from cnoeabs.peaks (4.24, 1.26, 41.43 ppm; 4.35 A): 1 out of 4 assignments used, quality = 1.00: HB THR 92 + HB3 LEU 97 OK 100 100 100 100 1.8-1.9 2.1/10105=85...(34) HB THR 99 - HB3 LEU 97 poor 18 73 25 - 4.1-6.5 HA LYS 93 - HB3 LEU 97 poor 18 73 25 - 4.2-4.9 HA ILE 101 - HB3 LEU 97 far 0 60 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 9107 from cnoeabs.peaks (3.89, 1.26, 41.43 ppm; 5.11 A increased from 4.30 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 98 + HB3 LEU 97 OK 100 100 100 100 4.4-4.9 4.8=100 Violated in 0 structures by 0.00 A. Peak 9108 from cnoeabs.peaks (3.42, 1.26, 41.43 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 98 + HB3 LEU 97 OK 100 100 100 100 3.2-4.0 9131/1.8=75, 3234/3.0=69...(25) Violated in 0 structures by 0.00 A. Peak 9109 from cnoeabs.peaks (4.24, 1.60, 41.43 ppm; 4.49 A): 1 out of 5 assignments used, quality = 1.00: HB THR 92 + HB2 LEU 97 OK 100 100 100 100 3.3-3.6 2.1/10128=88...(35) HB THR 99 - HB2 LEU 97 far 0 68 0 - 5.3-7.5 HA LYS 93 - HB2 LEU 97 far 0 78 0 - 5.8-6.4 HA ILE 101 - HB2 LEU 97 far 0 65 0 - 6.3-6.9 HB THR 102 - HB2 LEU 97 far 0 99 0 - 9.9-10.9 Violated in 0 structures by 0.00 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 3.2-4.1 4.8=99, 3233/3.0=84...(26) HA TYR 112 - HB2 LEU 79 far 0 56 0 - 6.3-7.2 Violated in 0 structures by 0.00 A. Peak 9111 from cnoeabs.peaks (3.42, 1.60, 41.43 ppm; 4.46 A): 2 out of 4 assignments used, quality = 1.00: HD2 PRO 98 + HB2 LEU 97 OK 100 100 100 100 1.8-2.8 9108/1.8=87, 4.8=81...(24) HB3 TYR 112 + HB2 LEU 79 OK 22 64 35 99 4.5-5.5 8727/3.1=56, ~8717=39...(16) HA THR 74 - HB2 LEU 79 far 0 49 0 - 6.2-6.6 HB2 TYR 117 - HB2 LEU 79 far 0 45 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 9112 from cnoeabs.peaks (6.85, 0.85, 22.50 ppm; 4.36 A): 1 out of 5 assignments used, quality = 0.37: HE21 GLN 62 + QD2 LEU 97 OK 37 97 100 38 2.8-4.4 8339=35, 11656/9081=3 HE21 GLN 62 - QD1 LEU 64 far 0 77 0 - 6.5-8.1 QD PHE 67 - QD1 LEU 64 far 0 49 0 - 6.8-7.7 HZ2 TRP 88 - QD1 LEU 64 far 0 55 0 - 7.9-8.6 QD PHE 67 - QD2 LEU 97 far 0 68 0 - 9.0-9.6 Violated in 1 structures by 0.00 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 2.6-3.6 2.1/9130=85, 3.0/9116=59...(36) HA LEU 95 - QD1 LEU 97 far 0 81 0 - 5.4-5.9 HB THR 99 - QD1 LEU 97 far 0 92 0 - 5.6-7.7 HB THR 102 - QD1 LEU 97 far 0 87 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 9115 from cnoeabs.peaks (3.88, 0.88, 26.03 ppm; 5.67 A increased from 4.78 A): 1 out of 2 assignments used, quality = 0.93: HD3 PRO 98 + QD1 LEU 97 OK 93 93 100 100 4.7-5.5 4.6=100 HA TYR 112 - QD1 LEU 97 far 0 63 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 9116 from cnoeabs.peaks (3.65, 0.88, 26.03 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: HA THR 92 + QD1 LEU 97 OK 100 100 100 100 2.0-2.9 9017=68, 3006/9130=66...(37) HA2 GLY 94 - QD1 LEU 97 far 0 92 0 - 7.3-7.7 Violated in 0 structures by 0.00 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 3.5-4.4 4.6=95, 9133/2.1=92...(17) HB3 TYR 112 - QD1 LEU 97 far 0 83 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 9122 from cnoeabs.peaks (4.23, 0.85, 22.50 ppm; 3.60 A): 0 out of 7 assignments used, quality = 0.00: HB THR 92 - QD2 LEU 97 far 0 95 0 - 4.3-4.6 HA LYS 93 - QD2 LEU 97 far 0 95 0 - 5.3-5.7 HB THR 92 - QD1 LEU 64 far 0 73 0 - 6.0-6.8 HA ILE 101 - QD2 LEU 97 far 0 87 0 - 7.3-7.9 HA LYS 93 - QD1 LEU 64 far 0 73 0 - 8.0-8.4 HA ILE 101 - QD1 LEU 64 far 0 65 0 - 9.8-11.1 HB THR 102 - QD2 LEU 97 far 0 100 0 - 9.9-11.1 Violated in 20 structures by 0.58 A. Peak 9123 from cnoeabs.peaks (3.90, 0.85, 22.50 ppm; 4.06 A increased from 3.25 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 98 + QD2 LEU 97 OK 100 100 100 100 3.5-3.9 9137=97, 1.8/9125=88...(13) HA TYR 112 - QD1 LEU 64 far 0 72 0 - 5.2-5.9 HD3 PRO 98 - QD1 LEU 64 far 0 82 0 - 7.9-9.0 HA TYR 112 - QD2 LEU 97 far 0 93 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 9124 from cnoeabs.peaks (3.66, 0.85, 22.50 ppm; 4.40 A): 1 out of 4 assignments used, quality = 1.00: HA THR 92 + QD2 LEU 97 OK 100 100 100 100 4.0-4.4 9017/2.1=91...(43) HA THR 92 - QD1 LEU 64 poor 18 81 80 28 4.4-5.0 9116/3228=16, 9067/941=7...(5) HA2 GLY 94 - QD2 LEU 97 far 0 83 0 - 6.9-7.5 HA2 GLY 94 - QD1 LEU 64 far 0 61 0 - 8.0-8.4 Violated in 0 structures by 0.00 A. Peak 9125 from cnoeabs.peaks (3.42, 0.85, 22.50 ppm; 3.50 A increased from 3.30 A): 1 out of 3 assignments used, quality = 1.00: HD2 PRO 98 + QD2 LEU 97 OK 100 100 100 100 3.1-3.5 9133=94, 1.8/9123=57...(12) HB3 TYR 112 - QD1 LEU 64 far 0 78 0 - 6.1-6.9 HD2 PRO 98 - QD1 LEU 64 far 0 81 0 - 7.1-8.2 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 6 assignments used, quality = 0.98: HB3 ASN 96 + QD2 LEU 97 OK 98 98 100 100 3.0-3.7 9078=94, 1.8/9081=83...(14) HB3 ASN 96 - QD1 LEU 64 far 0 78 0 - 6.7-7.4 HA ALA 105 - QD1 LEU 64 far 0 79 0 - 7.5-8.4 HA ALA 105 - QD2 LEU 97 far 0 99 0 - 8.7-9.2 HA LEU 79 - QD1 LEU 64 far 0 57 0 - 9.3-9.7 HB3 PHE 106 - QD1 LEU 64 far 0 59 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 9127 from cnoeabs.peaks (2.37, 0.85, 22.50 ppm; 4.74 A increased from 3.79 A): 3 out of 9 assignments used, quality = 0.99: HG2 MET 59 + QD2 LEU 97 OK 87 92 95 100 2.7-5.2 3.0/10108=60, ~10109=51...(25) HG3 MET 59 + QD2 LEU 97 OK 81 85 95 100 1.9-5.1 3.0/10108=60, ~10109=51...(24) HG2 MET 59 + QD1 LEU 64 OK 42 70 60 100 3.9-5.7 3.4/10130=83, ~11013=44...(19) HG3 MET 59 - QD1 LEU 64 poor 19 63 30 - 3.6-6.3 HB ILE 91 - QD1 LEU 64 far 0 63 0 - 5.5-6.0 HG2 GLN 25 - QD2 LEU 97 far 0 85 0 - 5.8-7.2 HB2 PRO 98 - QD2 LEU 97 far 0 81 0 - 6.5-6.8 HB ILE 91 - QD2 LEU 97 far 0 85 0 - 7.0-7.7 HG2 GLN 25 - QD1 LEU 64 far 0 63 0 - 7.1-8.3 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 1.9-4.1 8378/2.1=85, 3.4/9129=66...(29) HG3 MET 59 + QD1 LEU 97 OK 100 100 100 100 2.1-3.8 3.4/9129=66...(31) HB ILE 91 - QD1 LEU 97 far 0 100 0 - 4.9-5.7 HG2 GLN 25 - QD1 LEU 97 far 0 100 0 - 7.3-9.3 HG3 GLN 25 - QD1 LEU 97 far 0 89 0 - 7.5-9.0 Violated in 0 structures by 0.00 A. Peak 9129 from cnoeabs.peaks (1.97, 0.88, 26.03 ppm; 3.64 A): 1 out of 5 assignments used, quality = 0.73: QE MET 59 + QD1 LEU 97 OK 73 76 100 97 1.9-3.6 10083/9130=55...(23) HB3 PRO 98 - QD1 LEU 97 far 0 92 0 - 6.7-7.4 HB VAL 63 - QD1 LEU 97 far 0 73 0 - 7.4-8.8 HB ILE 56 - QD1 LEU 97 far 0 97 0 - 8.6-10.3 HB2 LYS 61 - QD1 LEU 97 far 0 98 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 9130 from cnoeabs.peaks (1.15, 0.88, 26.03 ppm; 2.99 A): 1 out of 4 assignments used, quality = 1.00: QG2 THR 92 + QD1 LEU 97 OK 100 100 100 100 1.7-2.4 9027=71, 2.1/9113=45...(38) QD1 LEU 69 - QD1 LEU 97 poor 9 89 40 25 3.2-3.5 2997/9116=9, 9074/941=8...(5) HG LEU 64 - QD1 LEU 97 far 0 97 0 - 4.6-5.6 HB2 LEU 72 - QD1 LEU 97 far 0 89 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 9131 from cnoeabs.peaks (1.63, 3.42, 50.25 ppm; 4.08 A): 1 out of 4 assignments used, quality = 0.63: HB2 LEU 97 + HD2 PRO 98 OK 63 63 100 100 1.8-2.8 1.8/9108=77, 3.0/3230=70...(24) HG LEU 108 - HD2 PRO 98 far 0 68 0 - 8.0-8.8 HD3 LYS 93 - HD2 PRO 98 far 0 89 0 - 8.1-9.3 HB3 LEU 64 - HD2 PRO 98 far 0 89 0 - 8.4-10.7 Violated in 0 structures by 0.00 A. Peak 9132 from cnoeabs.peaks (1.24, 3.42, 50.25 ppm; 3.97 A increased from 3.74 A): 2 out of 7 assignments used, quality = 1.00: HG12 ILE 101 + HD2 PRO 98 OK 97 97 100 100 3.6-4.0 2.1/9175=84, 9183/2.3=68...(25) HB3 LEU 97 + HD2 PRO 98 OK 92 92 100 100 3.2-4.0 9108=82, 1.8/9131=73...(24) QG2 THR 99 - HD2 PRO 98 far 0 89 0 - 5.6-6.8 HG2 LYS 61 - HD2 PRO 98 far 0 76 0 - 6.1-9.0 HG3 LYS 61 - HD2 PRO 98 far 0 89 0 - 6.6-8.9 QG2 THR 107 - HD2 PRO 98 far 0 78 0 - 7.6-8.4 QG2 THR 102 - HD2 PRO 98 far 0 68 0 - 8.3-10.3 Violated in 0 structures by 0.00 A. Peak 9133 from cnoeabs.peaks (0.86, 3.42, 50.25 ppm; 3.12 A): 2 out of 5 assignments used, quality = 0.90: QD1 ILE 101 + HD2 PRO 98 OK 73 73 100 100 1.9-2.1 9175=52, 9142/2.3=38...(30) QD2 LEU 97 + HD2 PRO 98 OK 64 92 70 99 3.1-3.5 9125=61, 9137/1.8=43...(12) QD1 LEU 97 - HD2 PRO 98 far 0 85 0 - 3.5-4.4 QG2 ILE 101 - HD2 PRO 98 far 0 81 0 - 5.0-5.3 QD1 LEU 64 - HD2 PRO 98 far 0 100 0 - 7.1-8.2 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 3.2-4.1 4.8=86, 3.0/3233=80...(26) HD3 LYS 61 - HD3 PRO 98 far 0 87 0 - 6.4-10.4 HD2 LYS 61 - HD3 PRO 98 far 0 87 0 - 6.4-9.6 HB3 LEU 64 - HD3 PRO 98 far 0 100 0 - 9.1-11.5 HG LEU 108 - HD3 PRO 98 far 0 100 0 - 9.6-10.4 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 1 assignment used, quality = 1.00: HG13 ILE 101 + HD3 PRO 98 OK 100 100 100 100 4.2-4.7 2.1/9173=99, 9171=98...(25) Violated in 0 structures by 0.00 A. Peak 9136 from cnoeabs.peaks (1.25, 3.90, 50.25 ppm; 4.91 A increased from 4.14 A): 1 out of 7 assignments used, quality = 1.00: HB3 LEU 97 + HD3 PRO 98 OK 100 100 100 100 4.4-4.9 4.8=100 HG12 ILE 101 - HD3 PRO 98 poor 20 78 25 - 4.8-5.5 HG2 LYS 61 - HD3 PRO 98 far 0 96 0 - 5.9-9.3 QG2 THR 99 - HD3 PRO 98 far 0 99 0 - 6.0-6.8 HG3 LYS 61 - HD3 PRO 98 far 0 99 0 - 6.2-8.6 QB ALA 104 - HD3 PRO 98 far 0 63 0 - 6.6-6.9 QG2 THR 102 - HD3 PRO 98 far 0 92 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 9137 from cnoeabs.peaks (0.85, 3.90, 50.25 ppm; 4.05 A increased from 3.24 A): 1 out of 4 assignments used, quality = 0.98: QD2 LEU 97 + HD3 PRO 98 OK 98 98 100 100 3.5-3.9 9123=96, 9133/1.8=88...(13) QD1 LEU 97 - HD3 PRO 98 far 0 71 0 - 4.7-5.5 QG2 ILE 101 - HD3 PRO 98 far 0 65 0 - 6.1-6.5 QD1 LEU 64 - HD3 PRO 98 far 0 100 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 9138 from cnoeabs.peaks (1.51, 3.42, 50.25 ppm; 5.06 A): 1 out of 2 assignments used, quality = 0.73: HG13 ILE 101 + HD2 PRO 98 OK 73 73 100 100 2.9-3.7 2.1/9175=98, ~9173=77...(22) HG2 LYS 93 - HD2 PRO 98 far 0 95 0 - 8.2-9.1 Violated in 0 structures by 0.00 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 3.3-4.3 2.1/8304=88, 10136=77...(28) Violated in 0 structures by 0.00 A. Peak 9142 from cnoeabs.peaks (0.87, 2.04, 27.30 ppm; 3.60 A): 2 out of 10 assignments used, quality = 0.99: QD1 ILE 101 + HG2 PRO 98 OK 95 95 100 100 2.0-2.7 9180=73, 9175/2.3=66...(37) QD1 ILE 101 + HG3 PRO 98 OK 78 78 100 100 3.3-3.9 9180/1.8=78, 9175/2.3=66...(37) QG2 ILE 101 - HG2 PRO 98 far 0 97 0 - 4.6-4.8 QD1 LEU 97 - HG2 PRO 98 far 0 99 0 - 4.9-6.0 QD2 LEU 97 - HG2 PRO 98 far 0 68 0 - 5.2-5.5 QD2 LEU 97 - HG3 PRO 98 far 0 53 0 - 5.2-5.6 QG2 ILE 101 - HG3 PRO 98 far 0 82 0 - 5.4-6.1 QD1 LEU 97 - HG3 PRO 98 far 0 83 0 - 5.7-6.7 QD1 LEU 64 - HG2 PRO 98 far 0 95 0 - 8.8-9.9 QD1 LEU 64 - HG3 PRO 98 far 0 78 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 9143 from cnoeabs.peaks (1.25, 2.04, 27.30 ppm; 4.23 A): 2 out of 14 assignments used, quality = 0.83: HG12 ILE 101 + HG2 PRO 98 OK 78 78 100 100 3.0-3.6 2.1/9180=75, 9183=68...(33) HG12 ILE 101 + HG3 PRO 98 OK 22 62 35 100 4.1-4.8 ~9180=66, 9183/1.8=59...(34) HB3 LEU 97 - HG2 PRO 98 far 0 100 0 - 4.8-5.6 QB ALA 104 - HG2 PRO 98 far 0 63 0 - 4.9-5.4 QG2 THR 99 - HG2 PRO 98 far 0 99 0 - 5.0-5.9 HG2 LYS 61 - HG3 PRO 98 far 0 79 0 - 5.2-8.1 HG3 LYS 61 - HG3 PRO 98 far 0 85 0 - 5.4-8.4 HB3 LEU 97 - HG3 PRO 98 far 0 86 0 - 5.8-6.4 QG2 THR 99 - HG3 PRO 98 far 0 85 0 - 6.0-6.5 HG2 LYS 61 - HG2 PRO 98 far 0 96 0 - 6.2-9.2 HG3 LYS 61 - HG2 PRO 98 far 0 99 0 - 6.2-9.4 QB ALA 104 - HG3 PRO 98 far 0 48 0 - 6.2-6.9 QG2 THR 102 - HG2 PRO 98 far 0 92 0 - 7.3-9.0 QG2 THR 102 - HG3 PRO 98 far 0 75 0 - 8.5-10.1 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 2.0-2.8 9145/2.3=73, 8327=68...(14) QB ALA 60 + HG3 PRO 98 OK 75 75 100 100 1.9-2.9 8327/1.8=78, 9145/2.3=73...(13) 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 1.9-2.5 8313=82, 8327/2.3=71...(14) Violated in 0 structures by 0.00 A. Peak 9146 from cnoeabs.peaks (1.31, 3.90, 50.25 ppm; 4.35 A): 1 out of 1 assignment used, quality = 0.68: QB ALA 60 + HD3 PRO 98 OK 68 68 100 100 2.1-3.0 9145/1.8=84...(13) 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 4.1-4.4 2.3/9156=100...(10) 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 ARG 89 - QG2 THR 99 far 5 92 5 - 4.0-5.6 HB3 LYS 93 - QG2 THR 99 far 0 99 0 - 4.5-6.0 HB ILE 101 - QG2 THR 99 far 0 90 0 - 5.7-6.8 QE MET 68 - QG2 THR 99 far 0 78 0 - 9.8-11.4 Violated in 19 structures by 0.35 A. Peak 9153 from cnoeabs.peaks (1.99, 1.26, 21.65 ppm; 3.68 A): 0 out of 2 assignments used, quality = 0.00: QE MET 59 - QG2 THR 99 far 0 100 0 - 6.9-8.0 HB3 GLU 90 - QG2 THR 99 far 0 92 0 - 8.4-9.6 Violated in 20 structures by 3.47 A. Peak 9154 from cnoeabs.peaks (1.67, 1.26, 21.65 ppm; 4.31 A increased from 3.45 A): 2 out of 5 assignments used, quality = 0.70: HD3 LYS 93 + QG2 THR 99 OK 62 83 100 75 3.0-4.5 3.0/10116=60...(4) HD2 LYS 93 + QG2 THR 99 OK 22 99 30 76 3.3-5.4 3.0/10116=60...(4) HG2 ARG 89 - QG2 THR 99 far 0 100 0 - 4.6-6.8 HG LEU 97 - QG2 THR 99 far 0 95 0 - 6.8-8.4 HB2 LEU 95 - QG2 THR 99 far 0 100 0 - 9.7-11.3 Violated in 0 structures by 0.00 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 far 0 100 0 - 4.7-5.5 QD1 LEU 97 - QG2 THR 99 far 0 100 0 - 6.1-7.6 QG2 ILE 101 - QG2 THR 99 far 0 100 0 - 6.4-7.2 QD1 LEU 64 - QG2 THR 99 far 0 81 0 - 9.1-10.5 Violated in 20 structures by 1.21 A. Peak 9156 from cnoeabs.peaks (4.55, 1.26, 21.65 ppm; 3.76 A increased from 3.54 A): 1 out of 2 assignments used, quality = 0.96: HA PRO 98 + QG2 THR 99 OK 96 100 100 96 3.4-3.9 9139=61, 7162/3300=56...(6) HA LEU 97 - QG2 THR 99 far 0 100 0 - 6.1-7.3 Violated in 1 structures by 0.01 A. Peak 9158 from cnoeabs.peaks (4.53, 4.10, 62.91 ppm; 5.28 A increased from 4.22 A): 1 out of 4 assignments used, quality = 0.92: HA PRO 98 + HA THR 99 OK 92 92 100 100 4.4-5.2 7162/3.0=88, 9156/3.2=79...(11) HA LEU 97 - HA THR 99 far 0 83 0 - 5.9-6.6 HA TYR 115 - HA PRO 52 far 0 73 0 - 6.8-7.5 HA MET 59 - HA THR 99 far 0 63 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 9159 from cnoeabs.peaks (4.56, 4.27, 68.69 ppm; 5.01 A increased from 4.00 A): 1 out of 2 assignments used, quality = 0.96: HA PRO 98 + HB THR 99 OK 96 96 100 100 4.6-4.8 9156/2.1=92, 3.6/3295=78...(9) HA LEU 97 - HB THR 99 far 0 99 0 - 6.1-7.9 Violated in 0 structures by 0.00 A. Peak 9161 from cnoeabs.peaks (1.25, 4.30, 57.98 ppm; 4.43 A): 1 out of 5 assignments used, quality = 0.94: QG2 THR 99 + HA SER 100 OK 94 100 100 95 3.2-3.8 10159/3.0=76...(3) QB ALA 104 - HA SER 100 far 10 65 15 - 4.4-5.6 HG12 ILE 101 - HA SER 100 far 0 76 0 - 6.8-7.2 QG2 THR 102 - HA SER 100 far 0 93 0 - 7.1-7.5 HB3 LEU 97 - HA SER 100 far 0 100 0 - 7.4-9.2 Violated in 0 structures by 0.00 A. Peak 9162 from cnoeabs.peaks (0.89, 4.30, 57.98 ppm; 6.06 A increased from 5.39 A): 2 out of 3 assignments used, quality = 1.00: QD1 ILE 101 + HA SER 100 OK 99 99 100 100 4.6-6.2 3360/7184=95...(8) QG2 ILE 101 + HA SER 100 OK 98 98 100 100 5.8-6.0 4.0/7184=95, ~9166=65...(8) QD1 LEU 97 - HA SER 100 far 0 97 0 - 7.4-9.4 Violated in 0 structures by 0.00 A. Peak 9163 from cnoeabs.peaks (1.94, 3.83, 62.85 ppm; 6.37 A): 1 out of 3 assignments used, quality = 0.33: HB3 PRO 98 + HB2 SER 100 OK 33 92 100 36 4.1-6.1 4.2/11676=35 HB2 ARG 89 - HB2 SER 100 far 0 100 0 - 8.8-12.6 HB2 MET 59 - HB2 SER 100 far 0 89 0 - 9.2-12.3 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 4.1-4.6 10159/1.8=99...(6) HG12 ILE 101 + HB2 SER 100 OK 68 76 90 100 5.7-7.9 2.1/9165=97, 4.7/7185=88...(5) QB ALA 104 + HB2 SER 100 OK 42 65 100 64 5.9-6.4 10193/4.5=41...(3) HB3 LEU 97 - HB2 SER 100 far 0 100 0 - 7.3-9.2 QG2 THR 102 - HB2 SER 100 far 0 93 0 - 7.6-8.5 HG3 LYS 61 - HB2 SER 100 far 0 100 0 - 8.7-12.9 HG2 LYS 61 - HB2 SER 100 far 0 97 0 - 9.0-12.1 Violated in 0 structures by 0.00 A. Peak 9165 from cnoeabs.peaks (0.90, 3.83, 62.85 ppm; 5.72 A increased from 5.08 A): 1 out of 3 assignments used, quality = 0.85: QD1 ILE 101 + HB2 SER 100 OK 85 89 100 96 4.6-5.7 5.0/7185=66...(8) QG2 ILE 101 - HB2 SER 100 poor 17 83 20 - 6.0-6.9 QD1 LEU 97 - HB2 SER 100 far 0 78 0 - 7.6-9.5 Violated in 0 structures by 0.00 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 2.8-3.7 2.1/10176=100...(21) HB2 SER 100 + HB ILE 101 OK 71 96 75 99 5.6-7.0 4.5/7188=89, 9165/3.2=64...(7) 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 4 assignments used, quality = 1.00: HA ALA 104 + QG2 ILE 101 OK 100 100 100 100 2.1-2.9 2.1/10181=77, 10199=64...(25) HA LEU 66 - QG2 ILE 56 far 0 40 0 - 5.2-6.1 HB2 SER 100 - QG2 ILE 101 far 0 99 0 - 6.0-6.9 HA MET 68 - QG2 ILE 56 far 0 48 0 - 9.9-10.7 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 = 0.97: HD3 PRO 98 + HG13 ILE 101 OK 97 97 100 100 4.2-4.7 9173/2.1=97, ~9175=80...(25) Violated in 0 structures by 0.00 A. Peak 9172 from cnoeabs.peaks (4.55, 0.89, 13.44 ppm; 3.56 A): 1 out of 3 assignments used, quality = 0.99: HA LEU 97 + QD1 ILE 101 OK 99 100 100 99 3.0-3.9 3.0/10178=57...(18) HA MET 59 - QD1 ILE 101 far 0 98 0 - 3.9-5.0 HA PRO 98 - QD1 ILE 101 far 0 100 0 - 3.9-4.9 Violated in 4 structures by 0.05 A. Peak 9173 from cnoeabs.peaks (3.90, 0.89, 13.44 ppm; 3.74 A increased from 3.52 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 98 + QD1 ILE 101 OK 100 100 100 100 3.3-3.6 1.8/9175=85, 2.3/9180=80...(32) Violated in 0 structures by 0.00 A. Peak 9175 from cnoeabs.peaks (3.43, 0.89, 13.44 ppm; 3.28 A): 1 out of 1 assignment used, quality = 0.99: HD2 PRO 98 + QD1 ILE 101 OK 99 99 100 100 1.9-2.1 2.3/9180=65, 1.8/9173=59...(30) Violated in 0 structures by 0.00 A. Peak 9179 from cnoeabs.peaks (4.00, 0.89, 13.44 ppm; 4.08 A): 0 out of 5 assignments used, quality = 0.00: HB3 SER 100 - QD1 ILE 101 far 0 97 0 - 4.7-6.7 HB THR 107 - QD1 ILE 101 far 0 90 0 - 5.1-5.4 HB2 SER 103 - QD1 ILE 101 far 0 97 0 - 7.3-8.4 HA VAL 63 - QD1 ILE 101 far 0 71 0 - 7.4-8.6 HA LEU 69 - QD1 ILE 101 far 0 100 0 - 9.3-9.6 Violated in 20 structures by 0.71 A. Peak 9180 from cnoeabs.peaks (2.03, 0.89, 13.44 ppm; 3.12 A): 1 out of 3 assignments used, quality = 0.87: HG2 PRO 98 + QD1 ILE 101 OK 87 87 100 100 2.0-2.7 2.3/9175=56, 2.3/9173=47...(38) HG3 PRO 98 - QD1 ILE 101 poor 11 57 20 - 3.3-3.9 QE MET 11 - QD1 ILE 101 far 0 68 0 - 8.5-10.4 Violated in 0 structures by 0.00 A. Peak 9181 from cnoeabs.peaks (2.38, 0.89, 13.44 ppm; 4.15 A increased from 3.49 A): 2 out of 4 assignments used, quality = 0.99: HG3 MET 59 + QD1 ILE 101 OK 93 99 95 99 2.2-4.5 3.4/9180=33...(34) HG2 MET 59 + QD1 ILE 101 OK 84 100 85 99 1.9-4.6 3.4/9180=33...(37) HB ILE 91 - QD1 ILE 101 far 0 99 0 - 7.4-7.8 HG2 GLN 25 - QD1 ILE 101 far 0 99 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 9183 from cnoeabs.peaks (2.05, 1.23, 26.96 ppm; 3.78 A): 1 out of 5 assignments used, quality = 1.00: HG2 PRO 98 + HG12 ILE 101 OK 100 100 100 100 3.0-3.6 9142/2.1=56, ~9175=44...(33) HG3 PRO 98 - HG12 ILE 101 far 5 99 5 - 4.1-4.8 HG2 GLU 122 - HD3 LYS 123 far 0 39 0 - 4.7-6.2 HB3 LYS 61 - HG12 ILE 101 far 0 73 0 - 7.1-8.7 HB3 GLN 62 - HG12 ILE 101 far 0 85 0 - 8.3-9.6 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 3.6-4.0 9175/2.1=100...(25) HA LEU 42 - HD3 LYS 123 far 0 57 0 - 6.3-8.2 Violated in 0 structures by 0.00 A. Peak 9186 from cnoeabs.peaks (2.37, 0.88, 17.37 ppm; 4.41 A): 2 out of 9 assignments used, quality = 0.97: HG2 MET 59 + QG2 ILE 101 OK 88 98 90 99 3.2-5.5 3.7/10140=53...(35) HG3 MET 59 + QG2 ILE 101 OK 75 95 80 99 2.5-5.2 3.7/10140=53...(33) HG3 MET 59 - QG2 ILE 56 far 0 42 0 - 5.3-8.7 HG3 GLN 25 - QG2 ILE 56 far 0 26 0 - 5.4-7.0 HG2 GLN 25 - QG2 ILE 56 far 0 42 0 - 5.6-6.5 HB2 PRO 98 - QG2 ILE 101 far 0 65 0 - 5.8-6.5 HG2 MET 59 - QG2 ILE 56 far 0 45 0 - 6.0-8.3 HB ILE 91 - QG2 ILE 101 far 0 95 0 - 8.6-9.6 HG2 MET 46 - QG2 ILE 56 far 0 41 0 - 9.2-10.4 Violated in 1 structures by 0.00 A. Peak 9187 from cnoeabs.peaks (2.38, 4.21, 60.96 ppm; 4.97 A): 1 out of 7 assignments used, quality = 0.74: HG2 MET 46 + HA PHE 43 OK 74 75 100 99 2.0-3.3 3.0/971=52, 3.3/10486=44...(19) HB2 GLN 47 - HA PHE 43 poor 15 49 55 56 4.7-6.8 1099/4.8=32, 4.0/6394=23 HG3 MET 59 - HA ILE 101 far 5 100 5 - 5.2-8.8 HG2 MET 46 - HA PHE 45 far 0 98 0 - 5.6-6.5 HG2 MET 59 - HA ILE 101 far 0 100 0 - 5.9-8.6 HB2 GLN 47 - HA PHE 45 far 0 70 0 - 6.6-7.1 HE2 LYS 123 - HA PHE 45 far 0 55 0 - 6.7-8.3 Violated in 0 structures by 0.00 A. Peak 9189 from cnoeabs.peaks (0.89, 4.21, 63.05 ppm; 4.31 A increased from 4.05 A): 1 out of 3 assignments used, quality = 0.97: QG2 ILE 101 + HA THR 102 OK 97 98 100 99 3.8-4.3 3343/3.0=67...(14) QD1 ILE 101 - HA THR 102 far 0 99 0 - 6.5-6.7 QD1 LEU 97 - HA THR 102 far 0 97 0 - 9.0-9.8 Violated in 0 structures by 0.00 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 3.1-4.3 9191/2.1=78, 9189/3.0=66...(9) QD1 ILE 101 - HB THR 102 far 0 100 0 - 6.3-7.1 QD1 LEU 97 - HB THR 102 far 0 100 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 9191 from cnoeabs.peaks (0.88, 1.27, 22.25 ppm; 4.46 A increased from 4.20 A): 1 out of 4 assignments used, quality = 0.98: QG2 ILE 101 + QG2 THR 102 OK 98 100 100 98 2.8-4.5 9190/2.1=70...(7) QD1 ILE 101 - QG2 THR 102 far 0 100 0 - 5.4-7.0 QD1 LEU 97 - QG2 THR 102 far 0 100 0 - 7.6-9.2 QD1 LEU 64 - QG2 THR 102 far 0 78 0 - 9.2-12.1 Violated in 1 structures by 0.00 A. Peak 9194 from cnoeabs.peaks (1.15, 3.84, 54.97 ppm; 4.46 A increased from 3.96 A): 1 out of 9 assignments used, quality = 1.00: QG2 THR 92 + HA ALA 104 OK 100 100 100 100 4.0-4.3 9197/2.1=99, 10084=83...(14) QD1 LEU 69 - HA MET 68 far 0 74 0 - 5.5-5.6 HB2 LEU 72 - HA MET 68 far 0 74 0 - 6.3-6.6 QD1 LEU 69 - HA ALA 104 far 0 92 0 - 7.0-7.5 QD1 LEU 26 - HA MET 68 far 0 48 0 - 8.2-8.7 HG LEU 64 - HA MET 68 far 0 77 0 - 8.6-9.2 QG2 THR 92 - HA MET 68 far 0 86 0 - 9.2-9.5 HG2 LYS 76 - HA MET 68 far 0 77 0 - 9.5-9.9 HG LEU 64 - HA ALA 104 far 0 95 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 9195 from cnoeabs.peaks (0.88, 1.28, 18.55 ppm; 2.66 A): 2 out of 8 assignments used, quality = 0.99: QD1 ILE 101 + QB ALA 104 OK 94 97 100 97 2.1-2.8 10129=35, 3362/9199=34...(26) QG2 ILE 101 + QB ALA 104 OK 83 99 85 99 2.0-3.1 10181=64, 2.1/9199=43...(23) QD1 LEU 97 - QB ALA 104 far 0 100 0 - 3.2-4.3 QD2 LEU 97 - QB ALA 104 far 0 60 0 - 5.3-6.0 QD1 LEU 64 - QB ALA 104 far 0 90 0 - 6.0-7.1 QG2 ILE 83 - QB ALA 104 far 0 83 0 - 8.5-9.4 QG2 ILE 56 - QB ALA 104 far 0 97 0 - 9.8-10.4 QG2 ILE 136 - QB ALA 104 far 0 99 0 - 9.8-11.0 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 2.5-2.9 10172=88, 2.1/9201=46...(16) QD2 LEU 108 - QB ALA 104 far 0 92 0 - 3.8-4.0 QG2 VAL 73 - QB ALA 104 far 0 97 0 - 7.8-8.1 QD1 LEU 72 - QB ALA 104 far 0 96 0 - 9.5-9.9 QD2 LEU 72 - QB ALA 104 far 0 90 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 9197 from cnoeabs.peaks (1.16, 1.28, 18.55 ppm; 2.73 A): 1 out of 5 assignments used, quality = 0.95: QG2 THR 92 + QB ALA 104 OK 95 100 100 95 2.4-2.6 10088=60, 10083/9200=28...(16) HB3 LEU 108 - QB ALA 104 far 0 65 0 - 5.0-5.4 QD1 LEU 69 - QB ALA 104 far 0 99 0 - 6.0-6.3 HG LEU 64 - QB ALA 104 far 0 81 0 - 9.0-9.6 HB2 LEU 72 - QB ALA 104 far 0 99 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 9198 from cnoeabs.peaks (3.10, 1.28, 18.55 ppm; 4.18 A): 1 out of 3 assignments used, quality = 0.97: HA ALA 105 + QB ALA 104 OK 97 97 100 100 3.6-3.7 2.9/7227=84, 2.1/9222=80...(12) HB3 PHE 106 - QB ALA 104 far 0 71 0 - 5.7-6.0 HB3 ASN 96 - QB ALA 104 far 0 95 0 - 9.4-10.2 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 8 assignments used, quality = 1.00: HB ILE 101 + QB ALA 104 OK 100 100 100 100 1.9-1.9 10176=96, 2.1/10181=62...(21) HB2 MET 59 - QB ALA 104 far 0 87 0 - 4.7-6.7 HB3 ARG 89 - QB ALA 104 far 0 100 0 - 5.6-6.4 HB3 LYS 93 - QB ALA 104 far 0 97 0 - 7.6-7.8 HB2 LYS 86 - QB ALA 104 far 0 92 0 - 8.5-9.7 HB2 GLN 62 - QB ALA 104 far 0 71 0 - 8.5-10.5 HB3 GLN 111 - QB ALA 104 far 0 100 0 - 8.8-9.5 HG13 ILE 83 - QB ALA 104 far 0 95 0 - 9.8-10.5 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 3 assignments used, quality = 0.99: QE MET 59 + QB ALA 104 OK 99 100 100 99 2.1-3.2 10405=80, 10402/2.1=54...(14) HB2 GLN 111 - QB ALA 104 far 0 98 0 - 7.7-8.3 HB3 GLU 90 - QB ALA 104 far 0 89 0 - 9.8-10.1 Violated in 1 structures by 0.00 A. Peak 9201 from cnoeabs.peaks (1.62, 1.28, 18.55 ppm; 3.92 A increased from 3.69 A): 1 out of 6 assignments used, quality = 0.97: HG LEU 108 + QB ALA 104 OK 97 98 100 99 3.6-3.8 2.1/9196=87...(14) HB2 LEU 97 - QB ALA 104 far 10 97 10 - 4.1-4.9 HB3 LEU 64 - QB ALA 104 far 0 100 0 - 8.0-9.3 HD2 LYS 61 - QB ALA 104 far 0 76 0 - 8.5-12.4 HD3 LYS 61 - QB ALA 104 far 0 76 0 - 9.1-12.2 HB2 LEU 87 - QB ALA 104 far 0 100 0 - 9.5-10.5 Violated in 0 structures by 0.00 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: HG2 MET 59 + QB ALA 104 OK 100 100 100 100 3.7-6.5 3.4/9200=100, ~10402=88...(13) HG3 MET 59 + QB ALA 104 OK 99 99 100 100 4.3-6.4 3.4/9200=100, ~10402=88...(12) HB ILE 91 + QB ALA 104 OK 97 99 100 98 6.2-6.5 8968/9197=92...(3) Violated in 0 structures by 0.00 A. Peak 9203 from cnoeabs.peaks (4.01, 1.28, 18.55 ppm; 4.30 A increased from 3.82 A): 1 out of 4 assignments used, quality = 1.00: HB THR 107 + QB ALA 104 OK 100 100 100 100 4.0-4.3 3403/2.1=87...(13) HB2 SER 103 - QB ALA 104 far 0 100 0 - 5.5-5.8 HB3 SER 100 - QB ALA 104 far 0 100 0 - 6.0-7.0 HA LEU 69 - QB ALA 104 far 0 90 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 9204 from cnoeabs.peaks (4.23, 1.28, 18.55 ppm; 4.39 A increased from 3.69 A): 2 out of 5 assignments used, quality = 0.99: HB THR 92 + QB ALA 104 OK 97 97 100 100 4.1-4.4 2.1/9197=99...(14) HA ILE 101 + QB ALA 104 OK 81 81 100 100 4.1-4.2 3.0/9199=82...(23) HA THR 102 - QB ALA 104 far 8 85 10 - 4.6-5.4 HB THR 102 - QB ALA 104 far 0 100 0 - 5.6-6.1 HA LYS 93 - QB ALA 104 far 0 90 0 - 7.3-7.8 Violated in 0 structures by 0.00 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 4.3-4.5 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 1.9-2.0 8926=58, 2.6/8922=41...(13) Violated in 0 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 = 0.98: HB2 TRP 88 + QB ALA 105 OK 98 100 100 98 2.4-2.9 1.8/8927=53, 8928=50...(10) HD3 ARG 109 - QB ALA 105 far 0 100 0 - 7.0-8.2 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 3.7-3.9 3.0/7237=93, 9232=83...(13) HA LYS 86 + QB ALA 105 OK 44 76 100 59 4.0-4.5 11698/11675=36...(4) HB3 SER 103 - QB ALA 105 far 0 99 0 - 6.1-6.5 HA3 GLY 143 - QB ALA 105 far 0 89 0 - 6.7-12.7 HA2 GLY 143 - QB ALA 105 far 0 78 0 - 7.7-12.7 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 4.3-4.5 3.0/9211=85...(12) HA THR 102 - QB ALA 105 far 0 87 0 - 7.2-7.8 HA LYS 85 - QB ALA 105 far 0 65 0 - 8.2-8.8 HA ILE 101 - QB ALA 105 far 0 90 0 - 8.3-8.5 HA LYS 93 - QB ALA 105 far 0 81 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 9219 from cnoeabs.peaks (0.74, 3.11, 55.10 ppm; 3.99 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 108 + HA ALA 105 OK 100 100 100 100 1.9-2.1 9260=90, 9221/2.1=80...(17) QD2 LEU 108 - HA ALA 105 far 0 92 0 - 4.4-4.8 QG2 VAL 73 - HA ALA 105 far 0 97 0 - 6.8-7.0 QD1 ILE 136 - HA ALA 105 far 0 97 0 - 9.2-10.4 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 7 assignments used, quality = 0.00: QG2 ILE 101 - QB ALA 105 far 0 87 0 - 5.6-6.2 HB2 LEU 108 - QB ALA 105 far 0 63 0 - 5.7-6.0 QD1 ILE 101 - QB ALA 105 far 0 92 0 - 6.2-6.7 QG2 ILE 91 - QB ALA 105 far 0 68 0 - 6.4-6.9 QD1 LEU 97 - QB ALA 105 far 0 83 0 - 6.5-7.1 QG2 ILE 136 - QB ALA 105 far 0 87 0 - 6.7-8.1 QG2 VAL 80 - QB ALA 105 far 0 99 0 - 9.7-10.3 Violated in 20 structures by 0.76 A. Peak 9221 from cnoeabs.peaks (0.76, 1.12, 17.85 ppm; 3.84 A): 1 out of 7 assignments used, quality = 0.97: QD1 LEU 108 + QB ALA 105 OK 97 97 100 100 3.2-3.4 9260/2.1=62...(26) QD2 LEU 108 - QB ALA 105 far 0 68 0 - 5.3-5.6 QD1 LEU 79 - QB ALA 105 far 0 71 0 - 6.5-6.8 QG2 VAL 73 - QB ALA 105 far 0 100 0 - 6.8-7.0 QD1 ILE 136 - QB ALA 105 far 0 100 0 - 7.7-8.7 QD2 LEU 95 - QB ALA 105 far 0 81 0 - 8.6-8.9 QD1 LEU 72 - QB ALA 105 far 0 100 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 9222 from cnoeabs.peaks (1.28, 1.12, 17.85 ppm; 3.79 A increased from 3.19 A): 1 out of 7 assignments used, quality = 1.00: QB ALA 104 + QB ALA 105 OK 100 100 100 100 3.4-3.6 4.1=79, 7227/7229=79...(11) HG12 ILE 83 - QB ALA 105 far 0 73 0 - 5.5-6.5 QG2 THR 99 - QB ALA 105 far 0 78 0 - 6.6-7.9 QG2 THR 102 - QB ALA 105 far 0 95 0 - 6.7-7.5 HG LEU 87 - QB ALA 105 far 0 83 0 - 7.3-7.6 HB3 LEU 97 - QB ALA 105 far 0 73 0 - 7.8-8.7 HG LEU 79 - QB ALA 105 far 0 65 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 9223 from cnoeabs.peaks (1.62, 3.11, 55.10 ppm; 5.32 A): 1 out of 3 assignments used, quality = 0.98: HG LEU 108 + HA ALA 105 OK 98 98 100 100 3.4-4.0 2.1/9219=98, 2.1/9263=86...(16) HB2 LEU 87 - HA ALA 105 far 0 100 0 - 8.1-9.6 HB2 LEU 97 - HA ALA 105 far 0 97 0 - 8.5-9.2 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 4 assignments used, quality = 0.97: HB2 PHE 106 + QB ALA 105 OK 97 97 100 100 3.9-4.0 7239/7237=87, 4.7=82...(7) HA VAL 82 - QB ALA 105 far 0 83 0 - 7.1-7.4 HE3 LYS 85 - QB ALA 105 far 0 87 0 - 9.8-12.1 HE2 LYS 85 - QB ALA 105 far 0 95 0 - 9.9-12.0 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 5 assignments used, quality = 0.72: HG2 PRO 118 + QE PHE 45 OK 41 41 100 100 1.9-2.0 2.3/9426=89...(15) HG2 GLU 122 + QE PHE 45 OK 34 34 100 100 2.8-5.1 9444=87, 1.8/9445=87...(14) HD2 ARG 49 + QE PHE 45 OK 27 27 100 100 3.1-5.0 9827=60, ~10667=60...(12) HB3 GLU 142 - QD PHE 106 far 0 99 0 - 7.7-9.6 HB VAL 53 - QE PHE 45 far 0 41 0 - 8.6-10.5 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 1.9-3.3 9426=93, 4.3/9427=89...(14) HB3 GLU 122 + QE PHE 45 OK 38 38 100 100 3.7-4.5 3.0/9444=96...(15) HB2 ARG 140 - QD PHE 106 lone 2 99 65 2 4.7-7.7 HB ILE 136 - QD PHE 106 far 0 83 0 - 7.7-9.5 HG13 ILE 83 - QD PHE 106 far 0 87 0 - 8.3-9.0 HB2 LYS 86 - QD PHE 106 far 0 90 0 - 8.4-10.4 HB3 PRO 52 - QE PHE 45 far 0 41 0 - 9.9-11.2 HB2 MET 59 - QD PHE 106 far 0 94 0 - 10.0-12.0 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 3.7-3.9 7237/3.0=97, 9228/3.0=79...(13) 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 3.5-4.2 7254/3.0=73, ~7252=52...(10) QE TYR 115 - HA THR 107 far 0 96 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 9236 from cnoeabs.peaks (7.13, 4.02, 68.28 ppm; 5.87 A increased from 5.22 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 106 + HB THR 107 OK 98 100 100 98 5.5-5.9 7254/3454=83...(4) QE TYR 115 - HB THR 107 far 0 76 0 - 9.3-10.1 Violated in 2 structures by 0.00 A. Peak 9241 from cnoeabs.peaks (1.03, 3.71, 66.06 ppm; 4.82 A increased from 4.29 A): 1 out of 3 assignments used, quality = 1.00: QG2 THR 110 + HA THR 107 OK 100 100 100 100 4.4-4.7 10240=100, 2.1/3593=92...(6) QD2 LEU 69 - HA THR 107 far 0 76 0 - 6.9-7.3 HG3 LYS 114 - HA THR 107 far 0 78 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 9242 from cnoeabs.peaks (0.87, 3.71, 66.06 ppm; 6.80 A): 1 out of 8 assignments used, quality = 0.94: QG2 ILE 101 + HA THR 107 OK 94 95 100 100 5.9-6.3 9243/3.0=94, 9245/3.2=78...(7) QD1 LEU 97 - HA THR 107 far 0 97 0 - 7.3-8.0 QD1 LEU 64 - HA THR 107 far 0 97 0 - 7.3-8.2 QD1 ILE 101 - HA THR 107 far 0 90 0 - 7.6-8.0 QG2 ILE 136 - HA THR 107 far 0 95 0 - 8.0-9.2 QG2 ILE 83 - HA THR 107 far 0 93 0 - 8.7-9.4 QD2 LEU 97 - HA THR 107 far 0 76 0 - 9.2-10.4 QG2 ILE 56 - HA THR 107 far 0 100 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 9243 from cnoeabs.peaks (0.89, 4.02, 68.28 ppm; 4.73 A): 1 out of 6 assignments used, quality = 0.98: QG2 ILE 101 + HB THR 107 OK 98 98 100 100 3.6-4.1 9169/3403=78...(10) QD1 ILE 101 - HB THR 107 far 0 99 0 - 5.1-5.4 QD1 LEU 97 - HB THR 107 far 0 97 0 - 5.2-5.8 HB2 LEU 64 - HB THR 107 far 0 65 0 - 6.6-7.3 QG2 ILE 56 - HB THR 107 far 0 68 0 - 9.3-9.9 QG2 ILE 136 - HB THR 107 far 0 98 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 9244 from cnoeabs.peaks (0.74, 4.02, 68.28 ppm; 4.82 A increased from 4.54 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 108 + HB THR 107 OK 99 99 100 100 4.4-4.7 9196/9203=73...(15) QD2 LEU 108 + HB THR 107 OK 97 97 100 100 4.2-4.7 9246/2.1=90, 2.1/9248=69...(11) QG2 VAL 73 - HB THR 107 far 0 92 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 9245 from cnoeabs.peaks (0.89, 1.22, 21.95 ppm; 4.29 A increased from 3.81 A): 2 out of 9 assignments used, quality = 0.97: QG2 ILE 101 + QG2 THR 107 OK 96 100 100 96 3.8-4.3 9243/2.1=67...(11) QD1 LEU 97 + QG2 THR 107 OK 28 99 45 63 4.2-5.0 9129/10567=40...(6) QD1 LEU 64 - QG2 THR 107 far 10 65 15 - 4.4-5.1 QD1 ILE 101 - QG2 THR 107 far 0 100 0 - 4.8-5.2 QG2 ILE 56 - QG2 THR 107 far 0 81 0 - 6.3-6.9 QG1 VAL 63 - QG2 THR 107 far 0 83 0 - 8.4-9.1 QG2 ILE 136 - QG2 THR 107 far 0 100 0 - 8.6-9.6 QG1 VAL 53 - QG2 THR 107 far 0 85 0 - 8.8-9.8 QD2 LEU 29 - QG2 THR 107 far 0 63 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 9246 from cnoeabs.peaks (0.74, 1.22, 21.95 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.90: QD2 LEU 108 + QG2 THR 107 OK 90 92 100 98 3.6-3.9 2.1/9252=67...(13) QD1 LEU 108 - QG2 THR 107 far 0 100 0 - 4.6-5.0 QG2 VAL 73 - QG2 THR 107 far 0 97 0 - 7.5-8.0 QD1 ILE 136 - QG2 THR 107 far 0 97 0 - 9.3-10.1 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 3.2-3.7 10916=88, 8372/9254=64...(13) QD2 LEU 79 - QG2 THR 107 far 0 100 0 - 8.1-8.5 QD1 ILE 56 - QG2 THR 107 far 0 85 0 - 8.5-9.2 QD1 LEU 132 - QG2 THR 107 far 0 60 0 - 9.5-10.0 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 3.3-3.6 9252/2.1=89, ~9246=69...(11) HB2 LEU 97 - HB THR 107 far 0 100 0 - 7.2-8.3 HB3 LEU 64 - HB THR 107 far 0 90 0 - 7.5-8.5 HG3 ARG 109 - HB THR 107 far 0 78 0 - 8.3-9.4 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 3 assignments used, quality = 1.00: QE MET 59 + HB THR 107 OK 100 100 100 100 1.9-2.8 10401=95, 10406/2.1=85...(18) HB2 GLN 111 - HB THR 107 far 0 97 0 - 5.4-5.9 QE MET 113 - HB THR 107 far 0 100 0 - 9.3-9.7 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 4.2-5.0 10401/3.0=100...(12) HB2 GLN 111 + HA THR 107 OK 96 96 100 100 5.0-5.6 ~9254=62, ~10165=61...(12) QE MET 113 - HA THR 107 far 0 99 0 - 7.2-7.6 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 6 assignments used, quality = 1.00: QE MET 59 + QG2 THR 107 OK 99 100 100 100 1.8-2.7 10567=78, 10401/2.1=74...(18) HB2 GLN 111 + QG2 THR 107 OK 91 95 100 96 3.2-3.6 3.0/9254=48...(12) QE MET 113 - QG2 THR 107 far 0 99 0 - 7.5-7.8 HB ILE 56 - QG2 THR 107 far 0 60 0 - 8.5-9.5 HB VAL 63 - QG2 THR 107 far 0 99 0 - 8.9-9.7 HB2 LYS 61 - QG2 THR 107 far 0 65 0 - 9.9-11.1 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 3.4-3.9 2.1/9246=88, 9248/2.1=64...(13) HB3 LEU 64 + QG2 THR 107 OK 21 97 25 87 4.8-5.6 3.1/10916=80, ~9882=11...(7) HB2 LEU 97 - QG2 THR 107 far 0 100 0 - 6.3-7.3 HG3 ARG 109 - QG2 THR 107 far 0 65 0 - 7.2-8.5 HD3 LYS 61 - QG2 THR 107 far 0 96 0 - 8.7-12.5 HD2 LYS 61 - QG2 THR 107 far 0 96 0 - 9.3-12.5 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 4 assignments used, quality = 1.00: HG3 MET 59 + QG2 THR 107 OK 100 100 100 100 2.9-4.8 3.4/10567=62, ~10401=48...(18) HG2 MET 59 + QG2 THR 107 OK 84 100 85 100 2.4-5.4 3.4/10567=62, ~10401=48...(18) HB ILE 91 - QG2 THR 107 far 0 100 0 - 7.8-8.6 QE MET 46 - QG2 THR 107 far 0 60 0 - 9.5-10.3 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 1.9-2.5 1.8/10165=99...(18) HE2 LYS 114 - QG2 THR 107 far 6 63 10 - 5.6-8.7 Violated in 0 structures by 0.00 A. Peak 9257 from cnoeabs.peaks (3.99, 0.73, 23.80 ppm; 4.78 A increased from 4.50 A): 2 out of 6 assignments used, quality = 0.99: HA LEU 69 + QD2 LEU 108 OK 97 99 100 99 4.4-4.8 2037/8473=92...(5) HB THR 107 + QD2 LEU 108 OK 65 65 100 100 4.2-4.7 2.1/9246=83, ~9252=59...(12) HB2 SER 103 - QD2 LEU 108 far 0 78 0 - 7.9-8.8 HB3 SER 103 - QD2 LEU 108 far 0 65 0 - 8.0-9.4 HA MET 113 - QD2 LEU 108 far 0 98 0 - 9.1-9.4 HB3 SER 100 - QD2 LEU 108 far 0 78 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; 3.80 A increased from 3.38 A): 1 out of 9 assignments used, quality = 0.62: HA3 GLY 94 + QD1 LEU 72 OK 62 63 100 98 3.4-3.9 ~9053=50, 11723/2.1=47...(14) HA PHE 106 - QD1 LEU 108 far 0 83 0 - 5.5-5.8 HA GLU 75 - QD1 LEU 72 far 0 89 0 - 5.5-5.6 HA LEU 69 - QD1 LEU 72 far 0 70 0 - 5.8-6.0 HA LEU 69 - QD1 LEU 108 far 0 85 0 - 5.9-6.1 HB3 SER 103 - QD1 LEU 108 far 0 90 0 - 7.1-8.3 HA3 GLY 94 - QD1 LEU 108 far 0 78 0 - 7.6-7.9 HA ALA 60 - QD1 LEU 108 far 0 78 0 - 9.2-9.8 HA MET 113 - QD1 LEU 108 far 0 83 0 - 9.8-10.2 Violated in 1 structures by 0.01 A. Peak 9259 from cnoeabs.peaks (4.24, 0.75, 26.39 ppm; 4.33 A increased from 3.64 A): 1 out of 10 assignments used, quality = 1.00: HB THR 92 + QD1 LEU 108 OK 100 100 100 100 4.1-4.2 3.0/10167=72...(16) HB THR 99 - QD1 LEU 108 far 0 76 0 - 6.1-6.6 HA LYS 93 - QD1 LEU 72 far 0 57 0 - 6.8-7.4 HA LYS 93 - QD1 LEU 108 far 0 71 0 - 7.0-7.2 HA LEU 95 - QD1 LEU 72 far 0 47 0 - 7.0-7.4 HB THR 92 - QD1 LEU 72 far 0 89 0 - 8.2-8.4 HA LEU 95 - QD1 LEU 108 far 0 60 0 - 8.3-8.5 HA THR 102 - QD1 LEU 108 far 0 63 0 - 8.4-9.2 HB THR 102 - QD1 LEU 108 far 0 97 0 - 8.8-9.9 HB THR 99 - QD1 LEU 72 far 0 61 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 9260 from cnoeabs.peaks (3.10, 0.75, 26.39 ppm; 4.06 A): 1 out of 7 assignments used, quality = 0.97: HA ALA 105 + QD1 LEU 108 OK 97 97 100 100 1.9-2.1 9219=95, 2.1/9221=81...(17) HB3 PHE 106 - QD1 LEU 108 far 0 71 0 - 6.4-6.7 HA LEU 79 - QD1 LEU 108 far 0 68 0 - 7.5-7.9 HD2 ARG 109 - QD1 LEU 108 far 0 92 0 - 7.9-8.7 HA2 GLY 78 - QD1 LEU 72 far 0 72 0 - 8.4-9.7 HA LEU 79 - QD1 LEU 72 far 0 54 0 - 8.9-9.2 HB3 ASN 96 - QD1 LEU 108 far 0 95 0 - 9.4-9.9 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 4.4-4.8 9260/2.1=93, ~9221=73...(15) HB3 PHE 106 - QD2 LEU 108 far 0 71 0 - 7.7-7.8 HA LEU 79 - QD2 LEU 108 far 0 68 0 - 8.0-8.4 HB3 ASN 96 - QD2 LEU 108 far 0 95 0 - 8.0-8.5 HD2 ARG 109 - QD2 LEU 108 far 0 92 0 - 8.3-9.3 Violated in 0 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 3.7-5.2 3.4/10170=99, 10414=44...(15) HG3 MET 59 + QD2 LEU 108 OK 97 97 100 100 3.2-5.5 3.4/10170=99...(16) HB ILE 91 + QD2 LEU 108 OK 97 97 100 100 2.8-3.7 9930/8473=76, ~10173=76...(12) HB2 PRO 98 - QD2 LEU 108 far 0 57 0 - 8.9-9.5 HG3 GLN 25 - QD2 LEU 108 far 0 73 0 - 9.8-11.2 HG2 GLN 25 - QD2 LEU 108 far 0 97 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 9266 from cnoeabs.peaks (4.18, 0.73, 23.80 ppm; 5.41 A increased from 4.56 A): 2 out of 4 assignments used, quality = 0.99: HA TRP 88 + QD2 LEU 108 OK 97 97 100 100 4.6-5.5 8932/2.1=95...(14) HA LEU 64 + QD2 LEU 108 OK 48 98 100 48 4.9-5.5 9878=28, 11023/10170=22, ~1819=7 HA PHE 67 - QD2 LEU 108 far 0 93 0 - 9.3-9.6 HG1 THR 74 - QD2 LEU 108 far 0 97 0 - 10.0-10.4 Violated in 0 structures by 0.00 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 1.9-2.1 2.5/9268=68...(21) 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 2.7-3.2 2.5/9267=69...(15) 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 7 assignments used, quality = 0.97: QD1 LEU 79 + HA ARG 109 OK 97 98 100 99 2.2-2.6 8720/9267=46...(17) QG2 VAL 73 - HA ARG 109 far 0 89 0 - 4.8-5.3 QD1 LEU 108 - HA ARG 109 far 0 68 0 - 5.4-5.5 QD1 ILE 136 - HA ARG 109 far 0 90 0 - 5.5-6.5 QG1 VAL 80 - HA ARG 109 far 0 73 0 - 8.2-8.8 QD2 LEU 95 - HA ARG 109 far 0 100 0 - 9.1-9.9 QG2 THR 74 - HA ARG 109 far 0 97 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 9272 from cnoeabs.peaks (0.65, 3.61, 60.23 ppm; 4.99 A): 1 out of 5 assignments used, quality = 0.82: QD1 ILE 83 + HA ARG 109 OK 82 83 100 100 3.3-4.2 9274/3524=50...(12) QD2 LEU 64 - HA ARG 109 far 0 76 0 - 6.5-7.1 HB3 LEU 116 - HA ARG 109 far 0 73 0 - 8.8-9.2 QD2 LEU 66 - HA ARG 109 far 0 93 0 - 9.4-10.3 QD1 LEU 126 - HA ARG 109 far 0 89 0 - 9.5-10.1 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 3 assignments used, quality = 0.99: QD1 ILE 83 + HB2 ARG 109 OK 98 98 100 100 3.6-4.6 10009/3.6=81...(14) QD1 ILE 83 + HB VAL 82 OK 54 54 100 100 4.2-4.6 2.1/11115=90...(16) QD1 LEU 126 - HB VAL 82 far 0 29 0 - 7.0-7.3 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 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=52...(20) HB3 LEU 116 - HD3 ARG 109 far 0 100 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 9275 from cnoeabs.peaks (0.76, 3.30, 43.65 ppm; 4.45 A increased from 4.19 A): 2 out of 5 assignments used, quality = 1.00: QD1 ILE 136 + HD3 ARG 109 OK 100 100 100 100 2.2-4.3 9668=100, 9669/1.8=95...(23) QD1 LEU 79 + HD3 ARG 109 OK 75 76 100 99 2.9-4.5 9271/3524=49...(25) QG2 VAL 73 - HD3 ARG 109 far 0 100 0 - 6.5-8.2 QD1 LEU 108 - HD3 ARG 109 far 0 96 0 - 7.4-8.6 QD2 LEU 108 - HD3 ARG 109 far 0 63 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 9276 from cnoeabs.peaks (3.94, 3.61, 60.23 ppm; 5.93 A increased from 5.58 A): 1 out of 2 assignments used, quality = 0.90: HA PHE 106 + HA ARG 109 OK 90 90 100 100 5.7-6.1 7281/2.9=86...(10) HA LYS 86 - HA ARG 109 far 0 97 0 - 8.6-9.1 Violated in 1 structures by 0.01 A. Peak 9277 from cnoeabs.peaks (7.36, 3.81, 66.23 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.62: H LYS 114 + HA THR 110 OK 62 63 100 99 3.9-4.7 3.0/7374=78, 4.7/3591=61...(12) H ARG 109 - HA THR 110 far 0 96 0 - 5.4-5.5 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 far 15 100 15 - 3.8-4.8 QD TYR 115 - QG2 THR 110 far 0 83 0 - 5.7-6.5 Violated in 20 structures by 0.60 A. Peak 9279 from cnoeabs.peaks (1.57, 3.81, 66.23 ppm; 5.18 A increased from 4.88 A): 2 out of 4 assignments used, quality = 0.98: HG2 ARG 109 + HA THR 110 OK 96 97 100 100 2.9-5.3 9336/9337=87...(11) HG3 ARG 109 + HA THR 110 OK 39 100 40 98 3.8-5.7 3.0/11127=58, ~7308=52...(10) HB2 LEU 79 - HA THR 110 far 0 78 0 - 8.7-9.1 HB3 LEU 79 - HA THR 110 far 0 73 0 - 9.2-9.6 Violated in 0 structures by 0.00 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 2.6-3.1 9337=98, 9333/3600=74...(13) HB2 GLN 111 - HA THR 110 far 0 100 0 - 5.8-5.9 QE MET 59 - HA THR 110 far 0 97 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 9281 from cnoeabs.peaks (2.76, 3.81, 66.23 ppm; 5.82 A increased from 5.17 A): 2 out of 3 assignments used, quality = 0.99: HG3 GLN 111 + HA THR 110 OK 91 92 100 100 5.6-6.0 ~9284=63, 7362/7356=57...(11) HG3 MET 113 + HA THR 110 OK 90 90 100 100 5.2-5.9 3.3/9337=98, 3.0/3591=97...(18) HE2 LYS 114 - HA THR 110 poor 20 99 20 - 4.9-7.6 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 = 0.96: HG3 GLN 111 + HB THR 110 OK 93 93 100 100 3.1-3.7 1.8/9284=97, 4.7/3598=78...(10) HE2 LYS 114 + HB THR 110 OK 45 99 45 100 3.6-7.2 ~9290=77, ~9290=77...(10) HG3 MET 113 - HB THR 110 far 0 89 0 - 8.0-8.7 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 99 4.9-5.1 10165/9286=62...(11) Violated in 0 structures by 0.00 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 5.1-5.6 9333/2.1=100...(7) HB2 GLN 111 + HB THR 110 OK 99 99 100 100 4.4-4.8 3.9/3598=74, 3.0/9284=72...(17) QE MET 59 - HB THR 110 far 0 100 0 - 6.4-7.2 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 = 0.87: QG2 THR 107 + HB THR 110 OK 87 89 100 98 3.9-4.3 3.2/3593=72, ~10240=39...(9) HB3 LEU 108 - HB THR 110 far 0 89 0 - 7.1-7.6 Violated in 0 structures by 0.00 A. Peak 9287 from cnoeabs.peaks (2.76, 1.03, 21.21 ppm; 5.28 A increased from 4.22 A): 2 out of 3 assignments used, quality = 0.99: HG3 GLN 111 + QG2 THR 110 OK 92 92 100 100 4.2-5.1 3.5/9294=77...(16) HE2 LYS 114 + QG2 THR 110 OK 89 99 90 100 3.5-5.6 3.0/9290=90...(9) HG3 MET 113 - QG2 THR 110 far 0 90 0 - 6.1-6.5 Violated in 0 structures by 0.00 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 3.2-3.5 9333=93, 9337/3600=79...(10) HB2 GLN 111 - QG2 THR 110 far 0 93 0 - 5.3-6.0 QE MET 59 - QG2 THR 110 far 0 99 0 - 6.9-7.6 Violated in 0 structures by 0.00 A. Peak 9289 from cnoeabs.peaks (1.67, 1.03, 21.21 ppm; 5.18 A increased from 4.60 A): 1 out of 4 assignments used, quality = 0.82: HB2 LYS 114 + QG2 THR 110 OK 82 83 100 100 4.3-5.0 3.6/9290=81...(9) HG13 ILE 136 - QG2 THR 110 far 4 89 5 - 5.5-6.4 HB2 PRO 57 - QG2 THR 110 far 0 81 0 - 7.1-7.8 HG2 ARG 140 - QG2 THR 110 far 0 90 0 - 7.5-10.5 Violated in 0 structures by 0.00 A. Peak 9290 from cnoeabs.peaks (1.41, 1.03, 21.21 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.96: HD2 LYS 114 + QG2 THR 110 OK 96 100 100 96 2.0-4.0 1.8/10638=72, 3792=41...(9) HB2 ARG 109 - QG2 THR 110 far 0 68 0 - 4.5-6.0 HG LEU 132 - QG2 THR 110 far 0 60 0 - 7.9-8.4 HG LEU 116 - QG2 THR 110 far 0 100 0 - 9.2-9.6 Violated in 3 structures by 0.01 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 3.9-4.1 3724/9333=72...(13) HB3 PRO 57 - QG2 THR 110 far 0 81 0 - 6.4-7.1 Violated in 0 structures by 0.00 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 2.5-3.9 4.0=100 HA GLN 111 + HA THR 110 OK 100 100 100 100 4.8-4.8 5.0=93, 9293/3600=60...(12) 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 2 assignments used, quality = 1.00: HG1 THR 110 + QG2 THR 110 OK 100 100 100 100 2.0-2.7 3.0=100 HA GLN 111 + QG2 THR 110 OK 50 100 50 99 3.7-4.6 2.9/3603=53, 5.0/3600=38...(21) 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 = 0.91: HE22 GLN 111 + QG2 THR 110 OK 91 99 100 92 2.8-4.3 1.7/10242=76...(7) Violated in 0 structures by 0.00 A. Peak 9300 from cnoeabs.peaks (1.40, 3.91, 62.06 ppm; 4.46 A): 1 out of 4 assignments used, quality = 1.00: HG LEU 116 + HA TYR 112 OK 100 100 100 100 2.9-3.7 2.1/10223=85...(15) HB2 LEU 69 - HA TYR 112 far 0 83 0 - 5.4-5.9 HD2 LYS 114 - HA TYR 112 far 0 100 0 - 7.5-8.3 HB2 ARG 109 - HA TYR 112 far 0 76 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 9301 from cnoeabs.peaks (1.00, 3.91, 62.06 ppm; 3.29 A): 2 out of 4 assignments used, quality = 0.99: QD2 LEU 69 + HA TYR 112 OK 90 100 100 91 2.6-3.1 9297/2.9=40, 8459/3.7=36...(16) QD1 LEU 116 + HA TYR 112 OK 90 92 100 98 2.7-3.3 10223=53, 2.1/9300=38...(15) QD2 LEU 116 - HA TYR 112 far 0 100 0 - 4.5-5.0 QG2 THR 110 - HA TYR 112 far 0 63 0 - 7.0-7.2 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 6 assignments used, quality = 0.92: QD1 LEU 79 + HA TYR 112 OK 80 81 100 100 4.6-5.1 9316/3.6=59, 9298/2.9=59...(15) QG2 VAL 73 + HA TYR 112 OK 60 100 60 100 5.2-5.6 8553/3.7=81, 8600/2.9=72...(7) QD1 LEU 108 - HA TYR 112 far 0 93 0 - 7.6-7.8 QD2 LEU 95 - HA TYR 112 far 0 89 0 - 7.6-8.3 QG2 THR 74 - HA TYR 112 far 0 76 0 - 8.0-8.5 QD1 ILE 136 - HA TYR 112 far 0 100 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 9303 from cnoeabs.peaks (0.65, 3.91, 62.06 ppm; 4.41 A): 2 out of 6 assignments used, quality = 0.69: QD2 LEU 64 + HA TYR 112 OK 60 81 100 75 3.9-4.6 9299/2.9=46...(4) HB3 LEU 116 + HA TYR 112 OK 20 68 30 100 4.5-5.1 3.1/10223=69...(16) QD2 LEU 66 - HA TYR 112 far 0 90 0 - 5.1-5.7 QD1 ILE 83 - HA TYR 112 far 0 78 0 - 7.2-7.9 QD2 LEU 39 - HA TYR 112 far 0 92 0 - 7.9-8.5 QD1 LEU 126 - HA TYR 112 far 0 92 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 9304 from cnoeabs.peaks (1.00, 3.25, 38.88 ppm; 5.02 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 69 + HB2 TYR 112 OK 100 100 100 100 1.9-2.6 8459/2.7=91...(17) QD1 LEU 116 + HB2 TYR 112 OK 92 92 100 100 3.7-4.2 9398/2.7=81...(21) QD2 LEU 116 - HB2 TYR 112 far 0 100 0 - 6.1-6.4 QG2 THR 110 - HB2 TYR 112 far 0 63 0 - 7.0-7.4 HG12 ILE 136 - HB2 TYR 112 far 0 93 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 9305 from cnoeabs.peaks (0.98, 3.41, 38.88 ppm; 5.61 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 116 + HB3 TYR 112 OK 99 99 100 100 4.6-5.0 10694/1.8=99...(18) QD2 LEU 69 + HB3 TYR 112 OK 68 68 100 100 3.4-4.0 9297/7367=79, ~8457=74...(14) QD2 LEU 116 - HB3 TYR 112 far 0 71 0 - 6.6-6.9 HG12 ILE 136 - HB3 TYR 112 far 0 99 0 - 7.9-8.6 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 2.0-2.5 9398=90, 9397/2.2=88...(17) QD2 LEU 116 + QD TYR 112 OK 83 83 100 100 4.5-4.9 2.1/9398=85, 9402=63...(17) QD2 LEU 69 + QD TYR 112 OK 81 81 100 100 1.9-2.0 2.1/8457=92, 2.1/4709=74...(13) QD1 LEU 29 - QD TYR 112 far 0 65 0 - 7.6-8.6 HG12 ILE 136 - QD TYR 112 far 0 100 0 - 8.0-8.6 QG2 THR 51 - QD TYR 112 far 0 60 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 9307 from cnoeabs.peaks (0.76, 6.93, 133.83 ppm; 5.54 A): 4 out of 9 assignments used, quality = 1.00: QG2 VAL 73 + QD TYR 112 OK 99 99 100 100 2.6-3.2 2.1/8551=99, 8553=98...(16) QD1 LEU 79 + QD TYR 112 OK 87 87 100 100 2.0-2.5 2.1/8717=96, 9978=77...(22) QG2 THR 74 + QD TYR 112 OK 25 83 35 88 5.7-5.9 9948/8551=42...(7) QD2 LEU 95 + QD TYR 112 OK 20 93 30 72 5.6-6.1 2143/8457=53...(4) QD1 LEU 108 - QD TYR 112 far 0 89 0 - 5.9-6.6 QD1 ILE 136 - QD TYR 112 far 0 99 0 - 6.4-6.8 QD2 LEU 72 - QD TYR 112 far 0 100 0 - 7.5-7.8 QD1 LEU 72 - QD TYR 112 far 0 99 0 - 8.4-8.7 QD2 LEU 126 - QD TYR 112 far 0 65 0 - 8.4-9.6 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 1.9-2.1 8717=96, 2.1/9978=95...(23) QD2 LEU 64 + QD TYR 112 OK 94 95 100 100 4.3-4.8 8478/8459=93...(5) QD1 LEU 126 - QD TYR 112 far 0 85 0 - 6.4-7.3 QD1 ILE 56 - QD TYR 112 far 0 81 0 - 9.0-10.4 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 3.0-3.5 7381/3.0=92...(10) Violated in 0 structures by 0.00 A. Peak 9310 from cnoeabs.peaks (7.14, 1.99, 15.64 ppm; 5.20 A increased from 4.16 A): 1 out of 3 assignments used, quality = 0.99: QD TYR 117 + QE MET 113 OK 99 100 100 100 4.8-5.1 2.2/10189=76...(7) QD PHE 106 - QE MET 113 far 0 100 0 - 6.5-7.0 QE TYR 115 - QE MET 113 far 0 87 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 9318 from cnoeabs.peaks (0.78, 4.00, 60.14 ppm; 6.80 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 79 + HA MET 113 OK 99 99 100 100 4.1-4.5 2.1/9319=100...(18) QD1 ILE 136 + HA MET 113 OK 85 85 100 100 6.1-6.4 9331/3723=96...(6) QG2 VAL 73 - HA MET 113 poor 16 83 25 76 7.0-7.3 8553/9309=66, 9302/4.9=28 QG2 THR 74 - HA MET 113 far 0 99 0 - 8.6-8.9 QG1 VAL 80 - HA MET 113 far 0 81 0 - 8.9-9.4 QD1 LEU 108 - HA MET 113 far 0 60 0 - 9.8-10.2 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 2.6-2.8 8729=99, 9317/3.0=69...(17) QD2 LEU 64 - HA MET 113 far 0 95 0 - 7.7-8.2 QD1 LEU 126 - HA MET 113 far 0 85 0 - 8.5-9.7 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 = 0.91: QD2 LEU 132 + HA MET 113 OK 71 71 100 100 3.9-4.3 9324/3.0=91, 9325/3.7=78...(16) HG2 LYS 114 + HA MET 113 OK 68 73 95 97 5.1-7.2 7406/3.6=73, ~9313=69...(5) QG2 VAL 82 - HA MET 113 far 0 100 0 - 9.1-9.6 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 5.1-5.5 2.1/10301=98...(20) QD2 LEU 79 + HB2 MET 113 OK 89 89 100 100 3.6-4.1 9326/3.0=94, 9319/3.0=93...(16) QD1 LEU 66 - HB2 MET 113 far 0 68 0 - 7.8-8.3 QD2 LEU 64 - HB2 MET 113 far 0 60 0 - 8.0-8.6 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 1 assignment used, quality = 0.95: QD2 LEU 132 + HB2 MET 113 OK 95 95 100 100 4.2-4.5 9324/1.8=100...(16) 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 = 1.00: QD2 LEU 79 + HB3 MET 113 OK 100 100 100 100 2.2-2.7 8725/3.0=66, 8729/3.0=63...(18) QD2 LEU 64 - HG2 GLN 62 far 0 49 0 - 7.0-8.2 QD2 LEU 64 - HB3 MET 113 far 0 95 0 - 7.7-8.3 QD1 ILE 56 - HG2 GLN 62 far 0 39 0 - 7.7-10.0 QD1 LEU 126 - HB3 MET 113 far 0 85 0 - 9.3-10.5 Violated in 0 structures by 0.00 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 3.4-4.0 9330/3725=85...(16) QG2 VAL 82 - HB3 MET 113 far 0 97 0 - 8.7-9.2 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 1 assignment used, quality = 0.98: QD2 LEU 132 + HG2 MET 113 OK 98 98 100 100 2.7-3.3 9328/1.8=76, 9330/3.3=72...(26) Violated in 0 structures by 0.00 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 3.0-3.8 8725/1.8=71, 8734=54...(17) QD2 LEU 64 - HG2 MET 113 far 0 95 0 - 9.4-10.0 QD1 LEU 126 - HG2 MET 113 far 0 85 0 - 9.5-10.6 Violated in 0 structures by 0.00 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 1.9-2.6 8725=71, 9326/1.8=67...(15) QD1 LEU 132 + HG3 MET 113 OK 68 68 100 100 3.1-3.7 2.1/9328=58...(24) QD1 LEU 126 - HG3 MET 113 far 0 73 0 - 8.7-9.7 QD2 LEU 64 - HG3 MET 113 far 0 87 0 - 9.3-10.0 Violated in 0 structures by 0.00 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 1.9-2.1 9330/3727=78...(25) QG2 VAL 82 - HG3 MET 113 far 0 92 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 9329 from cnoeabs.peaks (0.60, 1.99, 15.64 ppm; 3.47 A increased from 3.09 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 132 + QE MET 113 OK 92 92 100 100 2.8-3.4 2.1/9330=78...(22) QD2 LEU 79 + QE MET 113 OK 88 89 100 99 3.0-3.5 8738/9330=45...(22) QD2 LEU 64 - QE MET 113 far 0 60 0 - 7.9-8.4 QD1 LEU 66 - QE MET 113 far 0 68 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 9330 from cnoeabs.peaks (0.40, 1.99, 15.64 ppm; 3.06 A increased from 2.58 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 132 + QE MET 113 OK 100 100 100 100 2.4-3.1 9577=98, 2.1/9329=55...(19) QG2 VAL 82 - QE MET 113 far 0 78 0 - 8.1-8.8 Violated in 1 structures by 0.00 A. Peak 9331 from cnoeabs.peaks (0.77, 1.99, 15.64 ppm; 2.66 A increased from 2.50 A): 1 out of 5 assignments used, quality = 0.96: QD1 ILE 136 + QE MET 113 OK 96 97 100 98 2.2-2.6 10466=84, 10420/9329=34...(12) QD1 LEU 79 - QE MET 113 far 0 92 0 - 3.9-4.4 QG2 VAL 73 - QE MET 113 far 0 97 0 - 7.4-7.7 QD1 LEU 108 - QE MET 113 far 0 83 0 - 8.2-8.5 QG2 THR 74 - QE MET 113 far 0 89 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 9332 from cnoeabs.peaks (0.88, 1.99, 15.64 ppm; 3.50 A increased from 3.29 A): 1 out of 4 assignments used, quality = 0.98: QG2 ILE 136 + QE MET 113 OK 98 100 100 98 3.2-3.7 11044=73, 3.0/9331=68...(12) QG2 ILE 83 - QE MET 113 far 0 60 0 - 4.7-5.2 QG2 VAL 80 - QE MET 113 far 0 98 0 - 5.5-5.9 QD1 LEU 64 - QE MET 113 far 0 71 0 - 9.4-9.6 Violated in 1 structures by 0.01 A. Peak 9333 from cnoeabs.peaks (1.01, 1.99, 15.64 ppm; 3.68 A): 2 out of 6 assignments used, quality = 0.94: QG2 THR 110 + QE MET 113 OK 79 83 100 96 3.2-3.5 9288=61, 3.2/9337=60...(10) HG12 ILE 136 + QE MET 113 OK 70 78 90 99 3.6-4.3 2.1/9331=90, 2.3/9332=69...(12) QD2 LEU 69 - QE MET 113 far 0 100 0 - 7.3-7.6 HB2 LEU 116 - QE MET 113 far 0 71 0 - 7.6-8.2 QD1 LEU 116 - QE MET 113 far 0 76 0 - 7.9-8.3 QD2 LEU 116 - QE MET 113 far 0 100 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 9334 from cnoeabs.peaks (1.37, 1.99, 15.64 ppm; 3.88 A increased from 3.65 A): 1 out of 3 assignments used, quality = 0.98: HG LEU 132 + QE MET 113 OK 98 98 100 100 3.3-3.8 2.1/9330=88, 2.1/9329=81...(21) HB2 ARG 109 - QE MET 113 far 0 96 0 - 4.3-5.2 HB VAL 82 - QE MET 113 far 0 100 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 9335 from cnoeabs.peaks (1.26, 1.99, 15.64 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HB2 LEU 132 + QE MET 113 OK 100 100 100 100 5.4-6.0 3.2/9329=100...(16) Violated in 0 structures by 0.00 A. Peak 9336 from cnoeabs.peaks (1.56, 1.99, 15.64 ppm; 4.15 A): 2 out of 3 assignments used, quality = 0.99: HG2 ARG 109 + QE MET 113 OK 96 100 100 96 2.7-3.6 3.0/9338=67...(12) HG3 ARG 109 + QE MET 113 OK 78 90 100 86 3.5-4.1 3.0/9338=67, 4234=24...(7) HB3 LEU 79 - QE MET 113 far 0 95 0 - 5.9-6.5 Violated in 0 structures by 0.00 A. Peak 9337 from cnoeabs.peaks (3.82, 1.99, 15.64 ppm; 3.39 A): 1 out of 4 assignments used, quality = 0.96: HA THR 110 + QE MET 113 OK 96 97 100 98 2.6-3.1 9280=61, 3600/9333=49...(12) HA GLN 133 - QE MET 113 far 0 97 0 - 4.3-4.9 HD2 PRO 118 - QE MET 113 far 0 99 0 - 8.1-8.3 HB2 SER 127 - QE MET 113 far 0 83 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 9338 from cnoeabs.peaks (3.10, 1.99, 15.64 ppm; 6.25 A): 1 out of 4 assignments used, quality = 0.98: HD2 ARG 109 + QE MET 113 OK 98 98 100 100 1.8-2.2 3.0/9336=100...(13) HA LEU 79 - QE MET 113 far 0 83 0 - 6.9-7.5 HB3 PHE 106 - QE MET 113 far 0 85 0 - 8.3-9.0 HA ALA 105 - QE MET 113 far 0 100 0 - 9.0-9.6 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 2.9-4.9 9340/1.8=57, 3753/3.6=57...(16) HG1 THR 110 - HD2 LYS 114 far 0 90 0 - 5.3-6.9 Violated in 1 structures by 0.01 A. Peak 9340 from cnoeabs.peaks (4.65, 1.49, 29.25 ppm; 5.35 A increased from 4.75 A): 1 out of 3 assignments used, quality = 1.00: HA GLN 111 + HD3 LYS 114 OK 100 100 100 100 2.4-5.4 9339/1.8=86, 3741/3.6=79...(16) HG1 THR 110 - HD3 LYS 114 far 15 100 15 - 4.7-7.9 HA ARG 124 - HB2 GLU 122 far 0 30 0 - 7.0-8.2 Violated in 3 structures by 0.00 A. Peak 9341 from cnoeabs.peaks (7.15, 1.49, 29.25 ppm; 4.97 A increased from 4.19 A): 1 out of 4 assignments used, quality = 1.00: QE TYR 115 + HD3 LYS 114 OK 100 100 100 100 3.2-5.0 10206/1.8=84...(24) QD TYR 117 - HD3 LYS 114 far 0 99 0 - 7.6-8.8 QD TYR 117 - HB2 GLU 122 far 0 58 0 - 7.6-9.6 QD PHE 106 - HD3 LYS 114 far 0 90 0 - 8.0-10.7 Violated in 1 structures by 0.00 A. Peak 9342 from cnoeabs.peaks (7.17, 1.41, 29.25 ppm; 4.65 A increased from 3.91 A): 1 out of 2 assignments used, quality = 0.97: QE TYR 115 + HD2 LYS 114 OK 97 97 100 100 3.1-4.7 8140/3.0=65, 8139/3.0=65...(22) QD TYR 117 - HD2 LYS 114 far 0 73 0 - 8.1-9.3 Violated in 1 structures by 0.00 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 2.5-3.2 10179=88, 10178/2.2=79...(13) HG1 THR 110 - QE TYR 115 far 0 91 0 - 7.8-9.2 Violated in 0 structures by 0.00 A. Peak 9344 from cnoeabs.peaks (4.52, 7.16, 118.50 ppm; 5.60 A): 1 out of 1 assignment used, quality = 0.99: HA TYR 115 + QE TYR 115 OK 99 99 100 100 4.7-5.0 3835/2.2=100, 5.7=97...(11) Violated in 0 structures by 0.00 A. Peak 9345 from cnoeabs.peaks (4.05, 7.16, 118.50 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.70: HA VAL 53 + QE TYR 115 OK 70 70 100 100 2.6-4.2 3.2/9356=100...(15) HA VAL 63 - QE TYR 115 far 0 60 0 - 8.2-9.3 HD3 PRO 118 - QE TYR 115 far 0 97 0 - 8.9-9.3 HA LEU 26 - QE TYR 115 far 0 90 0 - 9.7-11.3 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 99 100 100 100 3.3-4.4 2.3/9352=66...(15) HD3 PRO 57 + QE TYR 115 OK 99 99 100 100 2.6-3.3 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 2 assignments used, quality = 0.85: HE2 LYS 114 + QE TYR 115 OK 68 68 100 100 1.9-3.9 1.8/8139=98, 3.0/9342=74...(18) HG3 GLN 111 + QE TYR 115 OK 55 99 65 85 4.9-5.8 3.9/10179=62...(3) Violated in 0 structures by 0.00 A. Peak 9349 from cnoeabs.peaks (2.41, 7.16, 118.50 ppm; 6.75 A): 1 out of 4 assignments used, quality = 0.98: QE MET 46 + QE TYR 115 OK 98 98 100 100 3.8-4.5 8170/2.2=98, 8171=98...(13) HG2 MET 46 - QE TYR 115 far 12 80 15 - 6.8-7.7 HG2 MET 59 - QE TYR 115 far 0 68 0 - 7.9-11.7 HG3 MET 59 - QE TYR 115 far 0 78 0 - 8.4-11.6 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 3 assignments used, quality = 0.99: HB3 PRO 57 + QE TYR 115 OK 99 99 100 100 3.7-4.5 10589=97, 2.3/9352=82...(9) HB2 MET 113 - QE TYR 115 far 0 99 0 - 7.2-7.5 HB2 MET 46 - QE TYR 115 far 0 99 0 - 7.2-8.6 Violated in 0 structures by 0.00 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 5.5-6.8 2.1/10431=99...(5) HB3 PRO 52 - QE TYR 115 far 0 99 0 - 7.2-8.2 HG2 PRO 52 - QE TYR 115 far 0 99 0 - 7.3-9.9 HB2 MET 59 - QE TYR 115 far 0 70 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 9352 from cnoeabs.peaks (1.77, 7.16, 118.50 ppm; 4.79 A): 1 out of 3 assignments used, quality = 0.98: HG2 PRO 57 + QE TYR 115 OK 98 98 100 100 2.7-3.6 10590=77, 2.3/10589=77...(10) HB3 ARG 55 - QE TYR 115 far 15 100 15 - 4.9-6.9 HB3 MET 59 - QE TYR 115 far 0 100 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 9353 from cnoeabs.peaks (1.64, 7.16, 118.50 ppm; 4.57 A): 1 out of 4 assignments used, quality = 0.98: HB2 LYS 114 + QE TYR 115 OK 98 98 100 100 2.4-2.7 10258/2.2=77...(28) HB2 PRO 57 - QE TYR 115 far 0 99 0 - 4.9-5.6 HB3 LEU 64 - QE TYR 115 far 0 68 0 - 5.8-7.2 HB3 LEU 26 - QE TYR 115 far 0 99 0 - 8.6-10.3 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 = 0.84: HB3 LYS 114 + QE TYR 115 OK 75 75 100 100 2.7-3.7 1.8/9353=61, ~10258=44...(25) HD2 LYS 114 + QE TYR 115 OK 34 98 35 100 3.1-4.7 9342=60, 3.0/8140=60...(22) HG LEU 116 - QE TYR 115 far 0 93 0 - 6.0-6.6 Violated in 0 structures by 0.00 A. Peak 9355 from cnoeabs.peaks (1.04, 7.16, 118.50 ppm; 4.21 A): 1 out of 4 assignments used, quality = 0.91: QG2 VAL 53 + QE TYR 115 OK 91 91 100 100 2.8-3.6 2.1/8237=91, 9808=87...(14) HG3 LYS 114 - QE TYR 115 far 0 93 0 - 4.5-5.1 QG2 THR 110 - QE TYR 115 far 0 98 0 - 5.2-6.0 HB2 LEU 116 - QE TYR 115 far 0 100 0 - 7.2-8.2 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 8 assignments used, quality = 1.00: QG1 VAL 53 + QE TYR 115 OK 100 100 100 100 1.9-3.5 8237=100, 2.1/9808=62...(16) QG2 VAL 63 - QE TYR 115 far 0 75 0 - 6.0-7.4 HB2 LEU 64 - QE TYR 115 far 0 91 0 - 6.9-8.3 QG1 VAL 63 - QE TYR 115 far 0 100 0 - 8.3-9.6 QD1 LEU 97 - QE TYR 115 far 0 75 0 - 8.7-9.8 QD2 LEU 29 - QE TYR 115 far 0 96 0 - 9.0-10.2 HB2 LEU 108 - QE TYR 115 far 0 70 0 - 9.1-9.8 QG2 ILE 91 - QE TYR 115 far 0 75 0 - 9.6-10.4 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 = 0.94: QD1 LEU 66 + QE TYR 115 OK 91 91 100 100 4.0-4.5 9903=87, 1913/2.2=79...(19) QD1 ILE 56 + QE TYR 115 OK 27 99 30 89 4.6-6.0 1463/10431=59...(6) QD2 LEU 79 - QE TYR 115 far 0 62 0 - 8.3-8.8 QG2 ILE 58 - QE TYR 115 far 0 94 0 - 8.8-9.4 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 3.8-4.9 10000=87, 10262/2.2=77...(26) 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 2.8-3.9 1.8/10258=99, 10260=98...(28) HB3 LEU 66 + QD TYR 115 OK 81 85 95 100 4.9-6.1 3.1/4729=87, ~9903=64...(26) HD2 LYS 114 + QD TYR 115 OK 71 71 100 100 4.6-5.7 3.6/10260=87...(27) Violated in 0 structures by 0.00 A. Peak 9360 from cnoeabs.peaks (1.05, 7.31, 132.50 ppm; 5.15 A): 3 out of 5 assignments used, quality = 1.00: HG3 LYS 114 + QD TYR 115 OK 100 100 100 100 4.6-5.3 10203=85, 2.9/10260=84...(35) QG2 VAL 53 + QD TYR 115 OK 100 100 100 100 1.8-2.6 8236=99, 9808/2.2=97...(24) HB2 LEU 116 + QD TYR 115 OK 23 93 25 100 5.1-6.2 ~9377=50, ~10290=47...(20) QG2 THR 110 - QD TYR 115 far 0 85 0 - 5.7-6.5 QD2 LEU 26 - QD TYR 115 far 0 71 0 - 6.3-7.6 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 1.9-3.3 9834=98, 8237/2.2=98...(22) QG2 VAL 63 - QD TYR 115 far 0 63 0 - 6.6-7.8 HB2 LEU 64 - QD TYR 115 far 0 83 0 - 7.3-8.7 QD2 LEU 29 - QD TYR 115 far 0 90 0 - 8.7-9.9 QG2 ILE 91 - QD TYR 115 far 0 63 0 - 8.8-9.5 QD1 LEU 97 - QD TYR 115 far 0 87 0 - 8.9-9.8 QG1 VAL 63 - QD TYR 115 far 0 99 0 - 9.0-10.1 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 99 4.5-4.9 9883=90, 9884/2.2=84...(4) QD2 LEU 66 + QD TYR 115 OK 76 76 100 100 1.9-4.5 2.1/4729=99, ~9903=83...(29) QD2 LEU 39 + QD TYR 115 OK 22 78 70 40 5.5-7.0 8122/10742=26...(3) QD2 LEU 79 - QD TYR 115 far 0 68 0 - 6.9-7.2 QD1 ILE 83 - QD TYR 115 far 0 60 0 - 9.3-9.9 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 3.0-4.1 10290/1.8=95, 9377=94...(27) QD2 LEU 69 + HB3 TYR 115 OK 88 97 100 90 4.4-7.0 8478/9858=74...(6) HB2 LEU 116 + HB3 TYR 115 OK 87 87 100 100 4.4-5.9 3.2/9377=99, 3.9/3853=95...(23) QD1 LEU 116 + HB3 TYR 115 OK 57 57 100 100 3.9-5.2 2.1/9377=99, ~10290=95...(24) QG2 THR 110 - HB3 TYR 115 far 0 95 0 - 7.8-9.5 Violated in 0 structures by 0.00 A. Peak 9364 from cnoeabs.peaks (0.90, 2.69, 41.04 ppm; 6.80 A): 1 out of 14 assignments used, quality = 0.99: QG1 VAL 53 + HB3 TYR 115 OK 99 99 100 100 3.7-5.5 9361/2.5=99, 8237/4.5=97...(18) QG1 VAL 63 - HB3 ASP 16 far 9 92 10 - 5.0-12.4 QG2 VAL 63 - HB3 ASP 16 far 6 55 10 - 4.8-12.2 QG1 VAL 63 - HB3 ASP 13 far 0 92 0 - 7.7-11.6 HB2 LEU 64 - HB3 TYR 115 far 0 83 0 - 8.0-11.3 QG1 VAL 53 - HB3 ASP 16 far 0 93 0 - 8.1-16.1 QG2 VAL 63 - HB3 TYR 115 far 0 63 0 - 8.2-9.2 QG2 ILE 91 - HB3 TYR 115 far 0 63 0 - 8.6-11.0 QD2 LEU 29 - HB3 ASP 16 far 0 82 0 - 9.2-16.3 QG2 VAL 63 - HB3 ASP 13 far 0 55 0 - 9.2-13.1 QD1 LEU 97 - HB3 TYR 115 far 0 87 0 - 9.4-12.0 QG2 ILE 101 - HB3 ASP 13 far 0 82 0 - 9.6-13.3 HB2 LEU 64 - HB3 ASP 16 far 0 74 0 - 9.7-17.4 QD2 LEU 29 - HB3 TYR 115 far 0 90 0 - 9.7-11.0 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 8 assignments used, quality = 0.98: QD1 LEU 66 + HB3 TYR 115 OK 97 97 100 100 2.3-4.2 9367/1.8=100...(23) QG2 ILE 58 + HB3 ASP 13 OK 21 88 70 35 4.3-7.6 8273/8021=33 QD1 ILE 58 - HB3 ASP 13 poor 18 92 20 - 6.0-10.1 QD1 ILE 58 - HB3 ASP 16 lone 1 92 30 2 2.0-8.9 QG2 ILE 58 - HB3 ASP 16 lone 1 88 30 2 3.9-9.1 QD1 LEU 66 - HB3 ASP 16 far 0 90 0 - 9.6-17.4 QD1 LEU 132 - HB3 TYR 115 far 0 81 0 - 9.9-11.7 QD1 ILE 58 - HB3 TYR 115 far 0 99 0 - 9.9-11.1 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 2.9-3.6 10290=96, 9377/1.8=90...(24) QD1 LEU 116 + HB2 TYR 115 OK 83 83 100 100 3.9-4.7 2.1/10290=75, 10224=64...(23) HB2 LEU 116 + HB2 TYR 115 OK 44 63 70 100 4.4-5.5 3.2/10290=62...(20) QD2 LEU 69 - HB2 TYR 115 far 5 100 5 - 4.7-5.7 QG2 THR 110 - HB2 TYR 115 far 0 76 0 - 8.3-9.4 HB2 LEU 39 - HB2 TYR 115 far 0 60 0 - 9.4-11.2 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 3 assignments used, quality = 0.99: QD1 LEU 66 + HB2 TYR 115 OK 99 99 100 100 1.9-3.0 9860=98, 9897/1.8=91...(25) QD1 ILE 56 - HB2 TYR 115 far 0 63 0 - 6.5-7.9 QD1 ILE 58 - HB2 TYR 115 far 0 97 0 - 9.9-10.8 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 2.5-3.4 8479=97, 2.9/9399=78...(17) HA ILE 56 - QD1 LEU 116 far 0 97 0 - 7.7-9.0 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 5 assignments used, quality = 1.00: HA LEU 66 + QD1 LEU 116 OK 100 100 100 100 2.2-2.9 1907/9393=69...(20) HA MET 68 - QD1 LEU 116 far 0 95 0 - 6.0-6.3 HD2 PRO 118 - QD1 LEU 116 far 0 100 0 - 6.7-6.9 HA LEU 72 - QD1 LEU 116 far 0 83 0 - 7.8-8.4 HA THR 110 - QD1 LEU 116 far 0 90 0 - 8.2-9.1 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 4 assignments used, quality = 1.00: HB2 TYR 70 + QD1 LEU 116 OK 100 100 100 100 2.7-3.4 1.8/9374=83, 9376/2.1=81...(16) HA LEU 39 - QD1 LEU 116 far 0 100 0 - 6.3-6.8 HA LEU 79 - QD1 LEU 116 far 0 85 0 - 6.6-7.3 HD2 ARG 109 - QD1 LEU 116 far 0 57 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 9374 from cnoeabs.peaks (2.71, 0.99, 27.97 ppm; 4.63 A): 2 out of 7 assignments used, quality = 0.93: HB3 TYR 70 + QD1 LEU 116 OK 89 89 100 100 1.8-2.4 1.8/9373=83, 3.0/8479=77...(18) HB3 TYR 115 + QD1 LEU 116 OK 36 81 45 100 3.9-5.2 1.8/10224=74...(26) HB3 GLU 120 - QD1 LEU 116 far 5 93 5 - 4.9-6.8 HB2 PHE 38 - QD1 LEU 116 far 0 89 0 - 7.2-8.4 HB3 MET 46 - QD1 LEU 116 far 0 98 0 - 8.1-9.4 HB3 CYS 121 - QD1 LEU 116 far 0 100 0 - 9.2-11.2 HB2 PHE 43 - QD1 LEU 116 far 0 71 0 - 9.5-10.0 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 = 1.00: HA TYR 70 + QD2 LEU 116 OK 100 100 100 100 4.3-5.0 8479/2.1=95, 3.0/9376=78...(18) HA ASP 65 - QD2 LEU 116 far 0 63 0 - 6.8-7.4 HA ILE 56 - QD2 LEU 116 far 0 90 0 - 7.9-8.7 Violated in 2 structures by 0.01 A. Peak 9376 from cnoeabs.peaks (3.14, 1.01, 24.27 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: HB2 TYR 70 + QD2 LEU 116 OK 100 100 100 100 3.3-3.9 9373/2.1=64, ~9374=49...(19) HA LEU 39 - QD2 LEU 116 far 0 100 0 - 4.7-5.0 HA LEU 79 - QD2 LEU 116 far 0 85 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 9377 from cnoeabs.peaks (2.69, 1.01, 24.27 ppm; 4.07 A): 1 out of 4 assignments used, quality = 0.99: HB3 TYR 115 + QD2 LEU 116 OK 99 100 100 100 3.0-4.1 1.8/10290=66, ~10224=40...(28) HB3 MET 46 - QD2 LEU 116 far 0 71 0 - 5.8-7.0 HB2 PHE 43 - QD2 LEU 116 far 0 98 0 - 7.4-7.9 HB3 CYS 121 - QD2 LEU 116 far 0 93 0 - 8.8-10.5 Violated in 1 structures by 0.00 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 4.3-4.5 4.6/9403=56...(28) HG LEU 69 - QD2 LEU 116 far 0 89 0 - 6.0-6.3 HB3 GLN 111 - QD2 LEU 116 far 0 81 0 - 6.7-7.6 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 1.8-2.2 8143=76, 2.1/9392=62...(28) QD1 ILE 58 - QD2 LEU 116 far 0 76 0 - 9.7-10.5 Violated in 0 structures by 0.00 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 1.8-1.9 10230=74, 2.1/9391=65...(23) QD1 ILE 91 - QD2 LEU 116 far 0 87 0 - 8.5-8.8 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 5 assignments used, quality = 0.87: QD1 LEU 66 + QD1 LEU 116 OK 87 87 100 100 1.9-2.6 3.1/10690=41, ~9900=36...(32) QD2 LEU 79 - QD1 LEU 116 far 0 71 0 - 5.5-5.8 QD1 ILE 56 - QD1 LEU 116 far 0 100 0 - 6.5-8.0 QG1 VAL 71 - QD1 LEU 116 far 0 96 0 - 6.7-7.1 QD1 LEU 132 - QD1 LEU 116 far 0 99 0 - 7.9-8.3 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 3.5-3.8 9394=99, ~9391=91...(25) 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 4.5-5.1 10223/3.1=86...(16) HA MET 46 - HB3 LEU 116 far 0 76 0 - 9.9-10.5 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 3.4-4.2 ~9400=80, ~9400=77...(18) HZ PHE 38 + QD1 LEU 116 OK 65 65 100 100 2.5-3.8 9400/2.1=98...(10) QE TYR 119 - QD1 LEU 116 far 0 99 0 - 6.7-7.5 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 1.9-2.6 2.2/9398=88, 9401/2.1=54...(16) QD PHE 67 - QD1 LEU 116 far 0 68 0 - 5.8-6.2 HZ2 TRP 88 - QD1 LEU 116 far 0 60 0 - 7.2-7.9 H LYS 76 - QD1 LEU 116 far 0 100 0 - 8.8-9.5 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 2.0-2.5 2.2/9397=62...(17) QD PHE 38 - QD1 LEU 116 far 0 83 0 - 5.2-6.1 QD PHE 23 - QD1 LEU 116 far 0 100 0 - 9.5-10.9 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 2 assignments used, quality = 0.99: H TYR 70 + QD1 LEU 116 OK 99 99 100 100 2.3-2.6 6709=73, 2.9/8479=68...(23) HE ARG 49 - QD1 LEU 116 far 0 100 0 - 9.9-12.7 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 = 0.89: HZ PHE 38 + QD2 LEU 116 OK 89 99 100 89 1.9-2.5 4740/2.1=38, 9789=37...(14) QE TYR 119 - QD2 LEU 116 far 0 95 0 - 5.1-5.6 Violated in 0 structures by 0.00 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 3.7-4.6 2.2/9402=74, 9397/2.1=70...(13) Violated in 0 structures by 0.00 A. Peak 9402 from cnoeabs.peaks (6.94, 1.01, 24.27 ppm; 4.81 A increased from 4.52 A): 2 out of 3 assignments used, quality = 0.99: QD TYR 112 + QD2 LEU 116 OK 93 93 100 100 4.5-4.9 9398/2.1=95, 2.2/9401=74...(18) QD PHE 38 + QD2 LEU 116 OK 78 83 100 94 4.3-4.9 3.8/9400=79, ~10722=27...(8) QD PHE 23 - QD2 LEU 116 far 0 100 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 9403 from cnoeabs.peaks (7.50, 1.01, 24.27 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.99: H TYR 70 + QD2 LEU 116 OK 99 99 100 100 3.9-4.3 6709/2.1=96, 3.6/9376=66...(17) HE ARG 49 - QD2 LEU 116 far 0 100 0 - 8.1-10.7 Violated in 0 structures by 0.00 A. Peak 9407 from cnoeabs.peaks (6.93, 3.22, 37.52 ppm; 5.14 A): 1 out of 1 assignment used, quality = 0.73: QD TYR 112 + HB3 TYR 117 OK 73 100 100 73 4.4-4.7 9309/10256=43...(4) Violated in 0 structures by 0.00 A. Peak 9408 from cnoeabs.peaks (6.90, 3.45, 37.52 ppm; 6.31 A increased from 5.31 A): 1 out of 1 assignment used, quality = 0.53: QD TYR 112 + HB2 TYR 117 OK 53 60 100 88 5.9-6.1 8717/10298=54...(4) Violated in 0 structures by 0.00 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 2.6-2.9 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 3.8-4.3 2.1/9571=99, 10294=97...(9) QD2 LEU 79 + QE TYR 117 OK 71 72 100 99 3.6-4.0 9981=62, 8716/2.2=60...(8) QD1 LEU 66 - QE TYR 117 far 0 84 0 - 9.7-10.4 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 1.8-2.4 9571=100, 9570/2.2=83...(10) QG2 VAL 82 - QE TYR 117 far 0 77 0 - 9.8-10.1 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 3 assignments used, quality = 1.00: HA MET 113 + HB2 TYR 117 OK 99 99 100 100 3.5-3.7 10257=92, 10256/1.8=81...(7) HA LYS 114 + HB2 TYR 117 OK 76 99 95 81 4.3-5.3 11491/2.7=62...(4) HA GLU 122 - HB2 TYR 117 far 0 99 0 - 9.9-10.5 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 2 assignments used, quality = 1.00: HA MET 113 + HB3 TYR 117 OK 99 99 100 100 1.8-2.0 10256=88, 10257/1.8=85...(8) HA LYS 114 + HB3 TYR 117 OK 81 99 100 81 4.0-4.8 11491/2.7=62...(4) Violated in 0 structures by 0.00 A. Peak 9415 from cnoeabs.peaks (2.71, 4.28, 66.72 ppm; 4.77 A): 1 out of 4 assignments used, quality = 0.90: HB3 CYS 121 + HA PRO 118 OK 90 99 95 95 3.2-5.2 1.8/10315=76, 10241=57...(4) HB3 GLU 120 - HA PRO 118 far 10 98 10 - 4.9-7.1 HB3 MET 46 - HA PRO 118 far 0 100 0 - 6.7-9.1 HB3 TYR 115 - HA PRO 118 far 0 68 0 - 9.9-10.5 Violated in 2 structures by 0.03 A. Peak 9416 from cnoeabs.peaks (2.88, 4.28, 66.72 ppm; 4.96 A): 1 out of 2 assignments used, quality = 0.98: HB2 CYS 121 + HA PRO 118 OK 98 98 100 100 2.5-4.4 10315=97, 1.8/9415=86 HB2 TYR 119 - HA PRO 118 far 0 85 0 - 6.0-6.1 Violated in 0 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 4.4-4.7 8150=97, 8148/3.0=76...(16) Violated in 0 structures by 0.00 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 4.1-5.2 9426/2.3=98, 9427/3.6=92...(12) QD TYR 117 + HA PRO 118 OK 70 95 100 74 3.8-4.4 9443/9451=48...(3) Violated in 0 structures by 0.00 A. Peak 9426 from cnoeabs.peaks (7.13, 1.92, 30.04 ppm; 4.56 A): 1 out of 3 assignments used, quality = 0.94: QE PHE 45 + HB2 PRO 118 OK 94 97 100 98 1.9-3.3 9427/4.3=55...(14) QD PHE 106 - HB2 ARG 140 far 10 97 10 - 4.7-7.7 QD TYR 117 - HB2 PRO 118 far 5 95 5 - 4.8-6.1 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 2.8-3.6 9427/2.8=75, 2.2/9429=70...(16) QD TYR 117 - HA TYR 119 far 0 78 0 - 7.3-7.8 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 2 assignments used, quality = 0.90: HZ PHE 45 + HA TYR 119 OK 90 90 100 100 2.7-3.5 2.2/9428=78...(13) QD PHE 38 - HA TYR 119 far 0 60 0 - 7.7-8.8 Violated in 0 structures by 0.00 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 2.9-3.3 11227/2.2=53, 11502=47...(6) HA LEU 42 + QE TYR 119 OK 90 92 100 98 3.4-4.1 8164=70, 8165/2.2=69...(6) HB2 TYR 117 - QE TYR 119 far 0 96 0 - 9.9-10.1 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 3 assignments used, quality = 1.00: HB3 TYR 119 + QE TYR 119 OK 98 98 100 100 4.5-4.5 4.5=100 HB3 ASP 41 + QE TYR 119 OK 84 99 100 85 3.4-4.6 10747=79, 4.5/8166=29 HB2 ASP 41 + QE TYR 119 OK 69 85 100 82 4.2-5.9 1.8/10747=74, 4.5/8166=29 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 2.4-3.9 3.8/9464=74, 3.8/9434=68...(5) HB2 PHE 43 - QE TYR 119 far 0 90 0 - 8.3-9.0 HB3 TYR 115 - QE TYR 119 far 0 83 0 - 9.0-10.3 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 3.6-4.1 8160/2.2=98, 8148/4.5=69...(12) 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 = 1.00: HG2 LYS 123 + QE TYR 119 OK 100 100 100 100 2.8-3.4 9463=89, 1.8/9464=89...(7) Violated in 0 structures by 0.00 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 - 8.4-9.4 Violated in 20 structures by 4.14 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 2.8-5.1 9445/1.8=92, 9446/3.0=81...(14) QD TYR 117 - HG2 GLU 122 far 0 99 0 - 8.6-10.4 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 2.7-4.9 9444/1.8=80, 9446/3.0=71...(14) QD TYR 117 - HG3 GLU 122 far 0 96 0 - 7.2-10.4 Violated in 0 structures by 0.00 A. Peak 9446 from cnoeabs.peaks (7.12, 1.51, 29.51 ppm; 4.83 A increased from 4.55 A): 1 out of 4 assignments used, quality = 1.00: QE PHE 45 + HB2 GLU 122 OK 100 100 100 100 3.6-5.0 10247/1.8=85...(15) QD TYR 117 - HD3 LYS 114 far 0 41 0 - 7.6-8.8 QD TYR 117 - HB2 GLU 122 far 0 78 0 - 7.6-9.6 QD PHE 106 - HD3 LYS 114 far 0 52 0 - 8.0-10.7 Violated in 2 structures by 0.01 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 3.9-5.2 9470/3.0=69, 3.0/9469=68...(29) Violated in 3 structures by 0.00 A. Peak 9454 from cnoeabs.peaks (0.37, 2.08, 35.06 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.91: HG3 LYS 123 + HG2 GLU 122 OK 76 76 100 100 4.0-5.8 2.9/9453=95, 2.9/9458=81...(23) HG2 LYS 123 + HG2 GLU 122 OK 62 65 95 100 5.4-7.1 2.9/9453=95, ~9457=89...(23) 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 2.4-6.0 9453/1.8=99, 9470/3.0=97...(27) 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 3.9-7.0 2.9/9457=94, 9458/1.8=91...(30) Violated in 2 structures by 0.02 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 3.6-5.4 9454/1.8=94...(24) QD2 LEU 132 - HG3 GLU 122 far 0 93 0 - 9.0-12.1 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 4.7-6.2 1.8/9453=100...(30) Violated in 0 structures by 0.00 A. Peak 9459 from cnoeabs.peaks (3.10, 2.00, 35.06 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.92: HA TYR 119 + HG3 GLU 122 OK 92 92 100 100 3.5-5.6 4064/3.0=91, 4072/3.0=86...(13) HD3 ARG 49 - HG3 GLU 122 poor 13 85 25 63 6.0-10.1 9828/9445=51, 11229/10245=22 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 = 0.66: QE TYR 119 + HE2 LYS 123 OK 66 73 100 90 2.0-4.3 9462/1.8=70...(4) QE PHE 38 - HE2 LYS 123 far 0 100 0 - 7.8-9.8 Violated in 2 structures by 0.00 A. Peak 9462 from cnoeabs.peaks (6.25, 2.64, 41.80 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.85: QE TYR 119 + HE3 LYS 123 OK 85 99 100 86 2.4-3.9 9461/1.8=49...(5) QE PHE 38 - HE3 LYS 123 far 0 85 0 - 7.3-8.8 HZ PHE 38 - HE3 LYS 123 far 0 65 0 - 9.2-10.7 Violated in 2 structures by 0.01 A. Peak 9463 from cnoeabs.peaks (6.25, 0.34, 22.91 ppm; 5.26 A): 1 out of 3 assignments used, quality = 1.00: QE TYR 119 + HG2 LYS 123 OK 100 100 100 100 2.8-3.4 9434=100, 9464/1.8=91...(7) QE PHE 38 - HG2 LYS 123 poor 7 73 45 22 4.9-6.6 4676/11607=14, 4764/9434=9 HZ PHE 38 - HG2 LYS 123 far 0 78 0 - 6.8-8.7 Violated in 0 structures by 0.00 A. Peak 9464 from cnoeabs.peaks (6.25, 0.39, 22.91 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.98: QE TYR 119 + HG3 LYS 123 OK 98 100 100 99 3.2-3.9 9462/4189=71...(6) QE PHE 38 - HG3 LYS 123 far 0 73 0 - 6.0-7.1 HZ PHE 38 - HG3 LYS 123 far 0 78 0 - 7.6-9.0 Violated in 0 structures by 0.00 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; 6.80 A increased from 6.59 A): 1 out of 4 assignments used, quality = 0.97: HG3 GLU 122 + HG2 LYS 123 OK 97 97 100 100 4.8-7.0 9457/1.8=96...(25) HB3 ARG 124 - HG2 LYS 123 far 0 83 0 - 7.6-7.8 HB3 GLU 37 - HG2 LYS 123 far 0 90 0 - 9.4-10.6 HB2 GLU 37 - HG2 LYS 123 far 0 85 0 - 9.8-12.2 Violated in 2 structures by 0.02 A. Peak 9468 from cnoeabs.peaks (1.98, 2.35, 41.80 ppm; 4.54 A increased from 4.27 A): 1 out of 2 assignments used, quality = 0.71: HG3 GLU 122 + HE2 LYS 123 OK 71 71 100 100 2.0-4.6 1.8/9469=79...(20) HB3 ARG 124 - HE2 LYS 123 far 0 100 0 - 8.6-10.0 Violated in 3 structures by 0.01 A. Peak 9469 from cnoeabs.peaks (2.06, 2.35, 41.80 ppm; 4.49 A): 1 out of 3 assignments used, quality = 0.77: HG2 GLU 122 + HE2 LYS 123 OK 77 90 85 100 2.0-4.9 1.8/9468=77, 3.0/9468=50...(22) HG2 PRO 118 - HE2 LYS 123 far 0 71 0 - 7.4-8.8 HD2 ARG 49 - HE2 LYS 123 far 0 98 0 - 8.2-10.8 Violated in 3 structures by 0.05 A. Peak 9470 from cnoeabs.peaks (1.97, 1.12, 27.29 ppm; 4.78 A): 1 out of 6 assignments used, quality = 0.65: HB3 GLU 122 + HD2 LYS 123 OK 65 65 100 100 2.8-4.9 9468/3.0=57, 3.0/9453=53...(33) HB2 GLN 111 - HG LEU 64 poor 7 27 25 - 4.8-5.8 QE MET 59 - HG LEU 64 far 0 38 0 - 5.3-6.6 HB ILE 56 - HG LEU 64 far 0 48 0 - 5.9-7.7 HB VAL 63 - HG LEU 64 far 0 37 0 - 6.5-7.6 HB3 ARG 124 - HD2 LYS 123 far 0 99 0 - 7.9-8.2 Violated in 4 structures by 0.03 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 1.9-2.8 10681/1.8=87...(19) QG2 THR 74 + HD2 ARG 124 OK 96 99 100 98 3.2-4.5 9481/3.8=54...(10) QD1 LEU 79 - HD2 ARG 124 far 0 97 0 - 9.7-10.9 Violated in 0 structures by 0.00 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 2.1-3.8 10254=91, 10255/1.8=86...(20) QD2 LEU 79 - HD2 ARG 124 far 0 99 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 9479 from cnoeabs.peaks (0.80, 3.22, 41.21 ppm; 4.48 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 126 + HD3 ARG 124 OK 97 97 100 100 2.3-3.6 10681=92, 2.1/10255=79...(18) QG2 THR 74 + HD3 ARG 124 OK 63 87 75 97 4.1-4.9 9481/3.8=56...(10) 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 2.7-4.3 2.1/9479=96, 10255=93...(18) QD2 LEU 79 - HD3 ARG 124 far 0 99 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 9481 from cnoeabs.peaks (0.80, 1.80, 31.29 ppm; 4.24 A): 1 out of 3 assignments used, quality = 0.90: QG2 THR 74 + HB2 ARG 124 OK 90 95 100 95 3.3-3.9 10677/3.0=39...(10) QD2 LEU 126 - HB2 ARG 124 far 5 99 5 - 4.5-5.3 QD1 LEU 79 - HB2 ARG 124 far 0 92 0 - 8.9-9.4 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 2.8-3.7 9495/1.8=94...(20) QD2 LEU 79 - HB2 ARG 124 far 0 73 0 - 8.1-8.7 Violated in 0 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 2.0-2.5 9495=98, 2.1/11081=79...(22) QD2 LEU 79 - HB3 ARG 124 far 0 97 0 - 8.2-8.7 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 3.2-4.0 2.1/9495=90...(20) QG2 THR 74 + HB3 ARG 124 OK 94 95 100 99 3.2-3.9 9481/1.8=86...(11) QD1 LEU 79 - HB3 ARG 124 far 0 92 0 - 8.8-9.4 QG1 VAL 80 - HB3 ARG 124 far 0 100 0 - 9.4-9.9 QG2 THR 74 - HB2 LYS 34 far 0 50 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 9486 from cnoeabs.peaks (4.16, 3.30, 41.21 ppm; 5.53 A increased from 5.20 A): 2 out of 5 assignments used, quality = 0.99: HA LEU 126 + HD2 ARG 124 OK 99 99 100 100 4.1-5.8 4.0/10254=78...(6) HA3 GLY 125 + HD2 ARG 124 OK 29 100 40 72 5.2-7.0 ~7564=50, ~4249=29, 10847/3.0=19 HA GLU 120 - HD2 ARG 124 far 5 99 5 - 5.7-6.8 HG1 THR 74 - HD2 ARG 124 far 5 93 5 - 5.5-7.5 HA LYS 76 - HD2 ARG 124 far 0 100 0 - 9.2-10.7 Violated in 0 structures by 0.00 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 2.7-3.0 8605=86, 3.0/9493=62...(12) HA ILE 91 - QD1 LEU 126 far 0 97 0 - 9.9-10.3 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 2.0-2.4 8603=88, 3.0/9492=61...(17) HB3 TYR 112 - QD1 LEU 126 far 0 87 0 - 8.5-9.5 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 = 0.82: HG2 GLU 120 + QD1 LEU 126 OK 57 100 100 57 2.5-3.7 10340/7578=13...(13) HG3 GLU 120 + QD1 LEU 126 OK 57 83 100 69 2.0-3.5 10340/7578=24...(14) HG3 GLU 81 - QD1 LEU 126 far 0 99 0 - 6.7-7.7 HG3 GLU 75 - QD1 LEU 126 far 0 99 0 - 7.7-8.2 HG2 GLU 131 - QD1 LEU 126 far 0 81 0 - 8.0-8.4 HB3 MET 113 - QD1 LEU 126 far 0 73 0 - 9.3-10.5 Violated in 0 structures by 0.00 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 2.0-2.5 9483=80, 11081/2.1=70...(23) HB3 GLU 75 - QD1 LEU 126 far 0 100 0 - 7.0-7.7 QE MET 113 - QD1 LEU 126 far 0 81 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 9496 from cnoeabs.peaks (8.24, 0.64, 24.26 ppm; 4.79 A increased from 4.26 A): 3 out of 3 assignments used, quality = 0.99: H THR 74 + QD1 LEU 126 OK 90 90 100 100 4.2-4.7 3.0/9493=85, 4.0/9492=69...(11) H GLY 125 + QD1 LEU 126 OK 78 98 80 100 3.8-5.3 9489/2.1=80...(13) H ARG 124 + QD1 LEU 126 OK 50 71 70 100 4.7-5.3 3.9/9495=70...(16) 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 2.9-3.4 8701=78, 3.0/10253=75...(23) H ASN 128 - QD1 LEU 126 far 0 65 0 - 7.0-7.5 Violated in 0 structures by 0.00 A. Peak 9501 from cnoeabs.peaks (2.46, 3.84, 64.70 ppm; 5.08 A): 2 out of 2 assignments used, quality = 0.95: HG3 GLU 131 + HB2 SER 127 OK 90 90 100 100 3.6-4.4 ~2232=91, ~2232=90...(11) HB3 GLU 131 + HB2 SER 127 OK 45 100 45 100 5.2-6.5 ~2232=73, ~2232=73...(11) Violated in 0 structures by 0.00 A. Peak 9502 from cnoeabs.peaks (2.46, 3.99, 64.70 ppm; 4.75 A): 2 out of 2 assignments used, quality = 1.00: HB3 GLU 131 + HB3 SER 127 OK 100 100 100 100 4.6-5.0 2.9/2232=89...(11) HG3 GLU 131 + HB3 SER 127 OK 90 90 100 100 2.5-2.9 1.8/2232=96, 9501/1.8=76...(9) Violated in 0 structures by 0.00 A. Peak 9503 from cnoeabs.peaks (2.60, 5.26, 50.43 ppm; 4.88 A increased from 4.59 A): 1 out of 2 assignments used, quality = 0.92: HB3 PRO 129 + HA ASN 128 OK 92 92 100 100 4.9-4.9 3.0/4347=88, 3.0/4349=87...(36) HB2 GLU 120 - HA ASN 128 far 0 100 0 - 7.8-10.2 Violated in 0 structures by 0.00 A. Peak 9504 from cnoeabs.peaks (2.27, 5.26, 50.43 ppm; 4.82 A increased from 4.29 A): 1 out of 2 assignments used, quality = 1.00: HG3 PRO 129 + HA ASN 128 OK 100 100 100 100 4.6-4.6 9528=100, 2.3/4347=95...(31) HG2 GLU 131 - HA ASN 128 far 0 97 0 - 5.6-5.8 Violated in 0 structures by 0.00 A. Peak 9505 from cnoeabs.peaks (2.08, 5.26, 50.43 ppm; 5.79 A increased from 4.63 A): 1 out of 3 assignments used, quality = 1.00: HB2 PRO 129 + HA ASN 128 OK 100 100 100 100 5.6-5.7 3.0/4347=99, 3.0/4349=98...(30) HB2 GLU 131 - HA ASN 128 far 0 99 0 - 6.9-7.0 HG2 GLU 122 - HA ASN 128 far 0 100 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 9506 from cnoeabs.peaks (3.93, 2.79, 39.64 ppm; 3.35 A): 2 out of 2 assignments used, quality = 1.00: HD2 PRO 129 + HB2 ASN 128 OK 98 98 100 100 3.3-3.4 1.8/9526=50, 10274=49...(48) HD3 PRO 129 + HB2 ASN 128 OK 97 97 100 100 2.1-2.2 9507/1.8=75, 9526=51...(45) Violated in 0 structures by 0.00 A. Peak 9507 from cnoeabs.peaks (3.94, 2.99, 39.64 ppm; 3.19 A): 1 out of 2 assignments used, quality = 0.99: HD3 PRO 129 + HB3 ASN 128 OK 99 99 100 100 2.4-2.6 9525=61, 9526/1.8=44...(42) HD2 PRO 129 - HB3 ASN 128 far 0 93 0 - 3.8-3.9 Violated in 0 structures by 0.00 A. Peak 9515 from cnoeabs.peaks (2.07, 2.99, 39.64 ppm; 5.58 A increased from 4.70 A): 2 out of 2 assignments used, quality = 1.00: HB2 PRO 129 + HB3 ASN 128 OK 100 100 100 100 5.4-5.5 3.0/9507=99, 2.3/9516=96...(39) HB2 GLU 131 + HB3 ASN 128 OK 93 93 100 100 5.2-5.5 4.0/10357=73, ~9518=66...(23) Violated in 0 structures by 0.00 A. Peak 9516 from cnoeabs.peaks (2.28, 2.99, 39.64 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.95: HG3 PRO 129 + HB3 ASN 128 OK 95 95 100 100 4.0-4.1 2.3/9507=96, 9519/1.8=83...(37) HG2 GLU 131 - HB3 ASN 128 poor 20 100 20 - 4.9-5.1 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 3.6-3.8 10394/7600=59...(27) HG3 GLU 131 + HB3 ASN 128 OK 90 90 100 100 3.1-3.4 9518/1.8=60...(21) 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 2 assignments used, quality = 1.00: HG3 GLU 131 + HB2 ASN 128 OK 99 99 100 100 4.4-4.6 10396/7599=61...(24) HB3 GLU 131 + HB2 ASN 128 OK 25 99 25 100 5.0-5.1 10394/7599=58...(27) Violated in 0 structures by 0.00 A. Peak 9519 from cnoeabs.peaks (2.27, 2.79, 39.64 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.98: HG3 PRO 129 + HB2 ASN 128 OK 98 98 100 100 4.3-4.4 9516/1.8=81, 2.3/9526=78...(42) HG2 GLU 131 - HB2 ASN 128 far 0 100 0 - 6.1-6.3 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 1 assignment used, quality = 0.99: QG2 VAL 80 + HB2 SER 127 OK 99 99 100 100 2.0-2.9 8747=98, 9991/1.8=97...(17) 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 1.9-2.0 9951=98, 8747/1.8=95...(16) 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 1 assignment used, quality = 0.57: QG2 VAL 80 + HB2 ASN 128 OK 57 60 100 94 6.1-6.1 9552/10359=58...(6) 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 2.4-2.6 9507=92, 1.8/9526=61...(42) 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 2.1-2.2 1.8/9507=96, 3.0/4349=72...(47) HB2 ASN 130 - HD3 PRO 129 far 0 73 0 - 5.6-5.7 Violated in 0 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 4.0-4.1 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; 4.79 A increased from 4.26 A): 1 out of 1 assignment used, quality = 1.00: HA ASN 128 + HG3 PRO 129 OK 100 100 100 100 4.6-4.6 9504=100, 4347/2.3=94...(31) Violated in 0 structures by 0.00 A. Peak 9529 from cnoeabs.peaks (5.26, 2.17, 27.79 ppm; 4.84 A increased from 4.56 A): 1 out of 1 assignment used, quality = 1.00: HA ASN 128 + HG2 PRO 129 OK 100 100 100 100 4.5-4.6 10362=99, 4347/2.3=95...(34) Violated in 0 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 = 0.98: QE TYR 117 + HB3 PRO 129 OK 98 99 100 100 3.3-3.5 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; 5.34 A increased from 4.74 A): 1 out of 1 assignment used, quality = 0.94: QE TYR 117 + HG2 PRO 129 OK 94 95 100 100 5.2-5.3 9530/2.3=87...(7) Violated in 1 structures by 0.00 A. Peak 9532 from cnoeabs.peaks (6.56, 2.26, 27.79 ppm; 5.89 A increased from 4.71 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 117 + HG3 PRO 129 OK 100 100 100 100 5.7-5.9 9530/2.3=95...(8) Violated in 0 structures by 0.00 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 3.9-4.1 4.4=95, 1.7/7632=88...(12) HD22 ASN 128 - HA ASN 130 far 0 95 0 - 7.0-7.3 Violated in 0 structures by 0.00 A. Peak 9539 from cnoeabs.peaks (2.44, 2.82, 37.39 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.88: HB3 GLU 131 + HB2 ASN 130 OK 88 89 100 100 4.4-4.4 9542/1.8=74, 4.0/7645=65...(15) HG3 GLU 131 - HB2 ASN 130 far 0 100 0 - 5.4-5.6 HG2 GLN 133 - HB2 ASN 130 far 0 92 0 - 7.3-7.6 HG3 GLN 133 - HB2 ASN 130 far 0 90 0 - 8.1-8.7 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 5.3-5.4 7620/4417=97...(6) HG2 GLU 131 + HB2 ASN 130 OK 96 96 100 100 6.4-6.5 1.8/9539=99, 2.9/9539=99...(15) Violated in 0 structures by 0.00 A. Peak 9541 from cnoeabs.peaks (2.11, 2.82, 37.39 ppm; 5.91 A increased from 4.73 A): 1 out of 1 assignment used, quality = 0.71: HB2 GLU 131 + HB2 ASN 130 OK 71 71 100 100 5.6-5.7 1.8/9539=99, 4.0/7645=90...(14) Violated in 0 structures by 0.00 A. Peak 9542 from cnoeabs.peaks (2.44, 2.94, 37.39 ppm; 4.78 A): 1 out of 4 assignments used, quality = 0.96: HB3 GLU 131 + HB3 ASN 130 OK 96 96 100 100 4.6-4.7 9569=83, 9539/1.8=82...(17) HG3 GLU 131 - HB3 ASN 130 far 0 100 0 - 5.1-5.3 HG2 GLN 133 - HB3 ASN 130 far 0 83 0 - 8.3-8.6 HG3 GLN 133 - HB3 ASN 130 far 0 81 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 9543 from cnoeabs.peaks (2.27, 2.94, 37.39 ppm; 5.87 A): 1 out of 2 assignments used, quality = 0.97: HG3 PRO 129 + HB3 ASN 130 OK 97 98 100 99 3.7-3.9 7620/7625=88...(4) HG2 GLU 131 - HB3 ASN 130 far 0 100 0 - 6.4-6.6 Violated in 0 structures by 0.00 A. Peak 9544 from cnoeabs.peaks (2.11, 2.94, 37.39 ppm; 5.59 A): 1 out of 2 assignments used, quality = 0.57: HB2 PRO 129 + HB3 ASN 130 OK 57 57 100 99 5.0-5.1 4.1/7625=91, 2.3/9543=72...(6) HB2 GLU 131 - HB3 ASN 130 far 0 83 0 - 6.1-6.2 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 1 assignment used, quality = 0.93: QG1 VAL 80 + HA GLU 131 OK 93 93 100 100 4.4-4.5 10404/3.0=75...(20) Violated in 0 structures by 0.00 A. Peak 9555 from cnoeabs.peaks (0.90, 4.14, 58.26 ppm; 5.05 A increased from 4.75 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 80 + HA GLU 131 OK 100 100 100 100 5.0-5.0 2.1/9554=85, 9548/3.6=83...(21) QG2 ILE 136 - HA GLU 131 far 0 95 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 9556 from cnoeabs.peaks (1.51, 2.45, 30.00 ppm; 5.55 A): 1 out of 2 assignments used, quality = 0.60: QB ALA 134 + HB3 GLU 131 OK 60 60 100 100 4.4-4.9 9550/4447=67...(11) QB ALA 135 - HB3 GLU 131 far 0 92 0 - 6.2-6.5 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 1 assignment used, quality = 1.00: QG1 VAL 80 + HB3 GLU 131 OK 100 100 100 100 4.2-4.4 8759/1.8=93, 9989/2.9=60...(26) 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 4.5-4.6 10291/1.8=96...(29) 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 1.9-2.0 2.1/8751=64, 8759/2.9=61...(23) QD2 LEU 72 + HG3 GLU 75 OK 41 41 100 99 3.6-3.9 ~8633=47, ~8633=43...(16) QD1 LEU 72 + HG3 GLU 75 OK 31 34 100 90 1.9-2.0 8633/1.8=45, ~11608=30...(13) QG2 THR 74 - HG3 GLU 75 far 0 68 0 - 6.6-6.8 QD2 LEU 95 - HG3 GLU 75 far 0 65 0 - 7.1-7.4 QD2 LEU 126 - HG3 GLU 75 far 0 68 0 - 7.6-8.6 QD1 LEU 79 - HG2 GLU 131 far 0 100 0 - 7.9-8.2 QD2 LEU 126 - HG2 GLU 131 far 0 100 0 - 8.9-9.2 QD1 LEU 95 - HG3 GLU 75 far 0 32 0 - 9.1-9.5 QD1 LEU 79 - HG3 GLU 75 far 0 67 0 - 9.8-10.2 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 5.4-5.6 4439/4462=96...(8) HG LEU 126 - HG3 GLU 131 far 0 68 0 - 9.8-10.2 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 3 assignments used, quality = 1.00: QG1 VAL 80 + HG3 GLU 131 OK 100 100 100 100 3.4-3.6 2.1/8750=100...(23) QD1 LEU 79 - HG3 GLU 131 far 0 92 0 - 8.7-9.0 QD2 LEU 126 - HG3 GLU 131 far 0 99 0 - 8.9-9.2 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 2 assignments used, quality = 1.00: HB2 ASN 128 + HG3 GLU 131 OK 100 100 100 100 4.4-4.6 9518=96, 7599/10396=78...(25) HB2 ASN 130 + HG3 GLU 131 OK 78 78 100 100 5.4-5.6 1.8/9566=88, 4.7/4461=79...(15) 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 1 assignment used, quality = 0.85: HB3 ASN 130 + HG3 GLU 131 OK 85 85 100 100 5.1-5.3 9569/2.9=77...(14) Violated in 3 structures by 0.00 A. Peak 9567 from cnoeabs.peaks (2.75, 2.27, 36.81 ppm; 5.84 A): 2 out of 8 assignments used, quality = 0.86: HE2 LYS 76 + HG3 GLU 75 OK 67 68 100 98 3.8-5.8 3.0/9970=66...(12) HE3 LYS 76 + HG3 GLU 75 OK 58 65 90 98 4.7-6.7 3.0/9970=66...(10) HB3 ASP 137 - HG3 GLU 142 far 0 84 0 - 8.3-11.0 HB3 ASN 84 - HG2 GLU 131 far 0 65 0 - 8.5-8.9 HG3 MET 113 - HG2 GLU 131 far 0 100 0 - 8.9-9.3 HB3 ASN 84 - HG3 GLU 142 far 0 51 0 - 9.8-13.8 HB3 ASP 137 - HG2 GLU 131 far 0 99 0 - 10.0-10.5 HB3 GLU 120 - HG2 GLU 131 far 0 63 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 9568 from cnoeabs.peaks (2.97, 2.27, 36.81 ppm; 5.61 A): 1 out of 6 assignments used, quality = 0.83: HB3 ASN 128 + HG2 GLU 131 OK 83 83 100 100 4.9-5.1 ~9518=80, 3.9/9499=76...(21) HA VAL 71 - HG3 GLU 75 far 3 66 5 - 5.9-6.1 HB3 ASN 130 - HG2 GLU 131 far 0 60 0 - 6.4-6.6 HE2 LYS 85 - HG3 GLU 75 far 0 56 0 - 8.7-13.2 HE3 LYS 85 - HG3 GLU 75 far 0 48 0 - 8.9-13.1 HA VAL 82 - HG3 GLU 75 far 0 55 0 - 9.2-9.6 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 4.6-4.7 9566/2.9=94, 4.7/4447=92...(17) 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 2.4-3.3 2.2/9571=79...(15) QD PHE 106 - QD2 LEU 132 far 0 73 0 - 9.3-10.0 QE TYR 115 - QD2 LEU 132 far 0 100 0 - 9.8-10.2 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 1.8-2.4 2.2/9570=66, 9411=65...(10) Violated in 0 structures by 0.00 A. Peak 9572 from cnoeabs.peaks (3.83, 0.40, 25.33 ppm; 4.86 A): 1 out of 4 assignments used, quality = 1.00: HA GLN 133 + QD2 LEU 132 OK 100 100 100 100 4.3-4.5 9666/9686=92, 9619=88...(16) HB2 SER 127 - QD2 LEU 132 far 0 97 0 - 5.7-6.9 HA THR 110 - QD2 LEU 132 far 0 83 0 - 5.8-6.5 HD2 PRO 118 - QD2 LEU 132 far 0 100 0 - 6.8-7.2 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 7 assignments used, quality = 0.95: HG3 MET 113 + QD2 LEU 132 OK 95 95 100 100 1.9-2.1 9328=91, 1.8/9325=89...(25) HB3 CYS 121 - QD2 LEU 132 far 3 68 5 - 5.0-7.0 HB3 GLU 120 - QD2 LEU 132 far 0 97 0 - 5.9-7.6 HB3 ASP 137 - QD2 LEU 132 far 0 97 0 - 9.2-9.6 HB2 ASN 84 - QD2 LEU 132 far 0 83 0 - 9.3-9.5 HE2 LYS 114 - QD2 LEU 132 far 0 76 0 - 9.4-10.4 HB3 TYR 70 - QD2 LEU 132 far 0 99 0 - 10.0-10.9 Violated in 0 structures by 0.00 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 2.7-3.3 9325=64, 3.3/9330=59...(26) HB3 MET 113 + QD2 LEU 132 OK 76 85 90 99 3.4-4.0 3726/9330=65...(16) HG2 GLU 131 - QD2 LEU 132 far 0 78 0 - 5.6-5.7 HG3 PRO 129 - QD2 LEU 132 far 0 97 0 - 6.2-6.4 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 2.4-3.1 9330=100, 9329/2.1=56...(19) HG3 GLU 122 - QD2 LEU 132 far 0 97 0 - 9.0-12.1 HB2 GLN 111 - QD2 LEU 132 far 0 100 0 - 9.3-10.1 HB3 ARG 124 - QD2 LEU 132 far 0 85 0 - 9.3-9.9 Violated in 0 structures by 0.00 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: HB3 MET 113 + QD1 LEU 132 OK 93 93 100 100 3.9-4.4 3726/9329=85...(21) HG2 MET 113 + QD1 LEU 132 OK 85 99 85 100 4.4-5.1 9325/2.1=85, 3.3/9329=81...(27) HG2 GLU 131 + QD1 LEU 132 OK 82 89 100 92 4.5-4.6 8751/8755=75...(7) HG3 PRO 129 - QD1 LEU 132 far 0 99 0 - 8.1-8.2 HG3 GLU 81 - QD1 LEU 132 far 0 57 0 - 8.2-8.4 Violated in 0 structures by 0.00 A. Peak 9581 from cnoeabs.peaks (3.12, 0.59, 23.59 ppm; 4.33 A): 2 out of 4 assignments used, quality = 1.00: HD2 ARG 109 + QD1 LEU 132 OK 97 100 100 98 3.2-3.5 9338/9329=63...(15) HA VAL 80 + QD1 LEU 132 OK 85 85 100 100 2.4-2.5 3.2/9600=84, 9983=77...(32) HA LEU 79 - QD1 LEU 132 far 10 99 10 - 4.6-4.7 HA ALA 105 - QD1 LEU 132 far 0 99 0 - 9.3-10.2 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 4.3-4.3 9620=94, 9666/9685=93...(20) HB2 SER 127 + QD1 LEU 132 OK 43 100 45 95 4.9-5.7 8747/8755=89...(5) HA THR 110 - QD1 LEU 132 far 0 57 0 - 6.2-6.8 HD2 PRO 118 - QD1 LEU 132 far 0 93 0 - 8.4-8.8 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 2.8-3.0 10267=93, 10269/1.8=82...(11) 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 3.4-3.6 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 2.9-3.3 10270=93, 10267/3.2=51...(10) Violated in 0 structures by 0.00 A. Peak 9592 from cnoeabs.peaks (4.62, 0.59, 23.59 ppm; 5.08 A increased from 4.78 A): 1 out of 4 assignments used, quality = 0.92: HA PRO 129 + QD1 LEU 132 OK 92 92 100 100 5.0-5.0 10270/2.1=84...(13) HG1 THR 110 - QD1 LEU 132 far 0 85 0 - 7.2-9.2 HA GLN 111 - QD1 LEU 132 far 0 85 0 - 9.3-9.8 HA ASN 139 - QD1 LEU 132 far 0 68 0 - 9.3-9.6 Violated in 0 structures by 0.00 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 1.9-2.1 8754=99, 9987/1.8=91...(29) QG2 ILE 136 - HB2 LEU 132 far 0 98 0 - 7.6-7.6 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 3.2-3.4 9947=100, 8754/1.8=96...(31) QG2 ILE 136 - HB3 LEU 132 far 0 98 0 - 7.0-7.2 Violated in 0 structures by 0.00 A. Peak 9595 from cnoeabs.peaks (0.77, 0.40, 25.33 ppm; 3.42 A): 1 out of 6 assignments used, quality = 0.97: QD1 ILE 136 + QD2 LEU 132 OK 97 97 100 100 2.8-2.9 9686=96, 10420/2.1=82...(27) QD1 LEU 79 - QD2 LEU 132 far 0 92 0 - 4.1-4.5 QG2 VAL 73 - QD2 LEU 132 far 0 97 0 - 7.3-7.5 QG2 THR 74 - QD2 LEU 132 far 0 89 0 - 8.0-8.3 QD2 LEU 126 - QD2 LEU 132 far 0 73 0 - 8.7-9.3 QD1 LEU 108 - QD2 LEU 132 far 0 83 0 - 9.6-10.1 Violated in 0 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 3.2-3.4 8756=97, 9600/2.1=83...(30) QG2 ILE 136 - QD2 LEU 132 far 0 83 0 - 5.5-5.6 QG2 ILE 91 - QD2 LEU 132 far 0 73 0 - 9.2-9.6 HB2 LEU 108 - QD2 LEU 132 far 0 68 0 - 9.5-10.0 Violated in 0 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 = 0.91: QG1 VAL 73 + QD1 LEU 132 OK 91 97 100 95 5.3-5.5 10019/10004=75...(4) Violated in 0 structures by 0.00 A. Peak 9599 from cnoeabs.peaks (1.51, 0.40, 25.33 ppm; 5.49 A increased from 4.88 A): 1 out of 3 assignments used, quality = 0.97: QB ALA 135 + QD2 LEU 132 OK 97 97 100 100 5.1-5.4 9689/9686=97...(17) HD3 LYS 114 - QD2 LEU 132 far 0 83 0 - 7.8-9.6 HB2 GLU 122 - QD2 LEU 132 far 0 100 0 - 9.4-11.4 Violated in 0 structures by 0.00 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 1.9-2.0 8755=96, 9596/2.1=45...(28) QG2 ILE 136 - QD1 LEU 132 far 0 83 0 - 4.8-4.9 QG2 ILE 91 - QD1 LEU 132 far 0 73 0 - 8.3-8.7 HB2 LEU 108 - QD1 LEU 132 far 0 68 0 - 8.4-9.0 Violated in 0 structures by 0.00 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 3.9-4.2 7755=99, 7761/4528=74...(16) Violated in 0 structures by 0.00 A. Peak 9602 from cnoeabs.peaks (4.19, 2.42, 33.16 ppm; 4.02 A): 1 out of 6 assignments used, quality = 0.75: HA ALA 134 + HG3 GLN 133 OK 75 89 85 100 3.7-5.6 2.8/4566=64, 9648=58...(16) HA PHE 45 - HG3 GLN 47 far 0 67 0 - 4.5-6.2 HA ALA 134 - HG2 GLN 133 far 0 89 0 - 4.9-5.4 HA PHE 45 - HG2 GLN 47 far 0 67 0 - 6.1-7.6 HA PHE 43 - HG2 GLN 47 far 0 98 0 - 6.6-8.3 HA PHE 43 - HG3 GLN 47 far 0 98 0 - 7.0-8.1 Violated in 3 structures by 0.22 A. Peak 9613 from cnoeabs.peaks (1.66, 3.83, 58.15 ppm; 4.53 A increased from 4.27 A): 1 out of 3 assignments used, quality = 0.99: HG13 ILE 136 + HA GLN 133 OK 99 99 100 100 4.3-4.5 2.1/9666=98, 2.9/4528=82...(12) HG2 ARG 140 - HA GLN 133 far 0 99 0 - 7.2-8.0 HG3 ARG 141 - HA GLN 133 far 0 78 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 9614 from cnoeabs.peaks (1.49, 3.83, 58.15 ppm; 5.09 A increased from 4.07 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 134 + HA GLN 133 OK 97 97 100 100 5.0-5.0 7723/3.6=94, 11045=89...(18) Violated in 0 structures by 0.00 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; 5.02 A increased from 4.23 A): 1 out of 1 assignment used, quality = 0.97: HG12 ILE 136 + HA GLN 133 OK 97 97 100 100 4.7-4.8 2.1/9666=100...(13) Violated in 0 structures by 0.00 A. Peak 9617 from cnoeabs.peaks (0.90, 3.83, 58.15 ppm; 4.20 A increased from 3.73 A): 1 out of 2 assignments used, quality = 0.92: QG2 ILE 136 + HA GLN 133 OK 92 92 100 100 4.0-4.2 2.1/4528=86, 3.0/9666=79...(15) QG2 VAL 80 - HA GLN 133 far 0 100 0 - 5.8-5.8 Violated in 0 structures by 0.00 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 2.0-2.0 9666=100, 2.5/4528=60...(22) QD1 LEU 79 - HA GLN 133 far 0 68 0 - 7.7-8.2 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 4.3-4.5 9572=98, 9686/9666=94...(16) 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 4.3-4.3 9685/9666=91...(20) QD2 LEU 79 - HA GLN 133 far 0 71 0 - 6.6-6.9 Violated in 0 structures by 0.00 A. Peak 9626 from cnoeabs.peaks (1.28, 1.52, 18.21 ppm; 4.64 A increased from 4.12 A): 2 out of 3 assignments used, quality = 0.95: HB2 LEU 132 + QB ALA 135 OK 84 89 95 100 4.7-5.0 2.9/4586=88, 3.2/9628=87...(14) HG12 ILE 83 + QB ALA 135 OK 65 65 100 100 4.1-4.4 2.1/10317=99...(16) HG LEU 87 - QB ALA 135 far 0 76 0 - 7.8-10.0 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 1.8-2.1 8765/8848=32...(21) QD1 LEU 79 - QB ALA 135 far 0 93 0 - 5.2-5.5 QD2 LEU 126 - QB ALA 135 far 0 100 0 - 9.0-9.3 QG2 THR 74 - QB ALA 135 far 0 96 0 - 9.5-9.9 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 2.8-3.1 10421=60, 10004/10002=53...(21) QD2 LEU 79 - QB ALA 135 far 0 65 0 - 5.5-5.8 Violated in 0 structures by 0.00 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 - 5.7-6.0 HB ILE 136 - QB ALA 134 far 0 99 0 - 5.8-5.9 HB3 ARG 141 - QB ALA 134 far 0 89 0 - 8.0-8.9 HB2 ARG 140 - QB ALA 134 far 0 78 0 - 8.4-9.9 HG13 ILE 83 - QB ALA 134 far 0 98 0 - 8.7-8.9 HB3 ARG 140 - QB ALA 134 far 0 95 0 - 9.7-10.3 Violated in 20 structures by 0.52 A. Peak 9638 from cnoeabs.peaks (2.13, 1.48, 17.84 ppm; 4.19 A increased from 3.73 A): 1 out of 2 assignments used, quality = 0.96: HB3 GLN 133 + QB ALA 134 OK 96 96 100 100 3.9-4.1 7716/7723=81, 10308=72...(18) HB2 GLN 133 - QB ALA 134 far 0 97 0 - 5.2-5.4 Violated in 0 structures by 0.00 A. Peak 9639 from cnoeabs.peaks (2.28, 1.48, 17.84 ppm; 4.73 A): 1 out of 4 assignments used, quality = 1.00: HG2 GLU 131 + QB ALA 134 OK 100 100 100 100 4.6-4.8 4455/4574=85...(8) HG3 PRO 129 - QB ALA 134 far 0 96 0 - 8.8-9.1 HG3 GLU 81 - QB ALA 134 far 0 96 0 - 9.4-10.0 HG3 GLU 142 - QB ALA 134 far 0 100 0 - 9.5-12.5 Violated in 3 structures by 0.00 A. Peak 9640 from cnoeabs.peaks (2.43, 1.48, 17.84 ppm; 4.76 A increased from 3.81 A): 2 out of 4 assignments used, quality = 0.97: HB3 GLU 131 + QB ALA 134 OK 87 87 100 100 4.4-4.9 3.0/4574=95...(11) HG3 GLN 133 + QB ALA 134 OK 78 92 85 100 4.7-6.0 7718/4575=80...(14) HG2 GLN 133 - QB ALA 134 far 0 93 0 - 5.3-5.6 HG3 GLU 131 - QB ALA 134 far 0 99 0 - 5.4-5.6 Violated in 0 structures by 0.00 A. Peak 9641 from cnoeabs.peaks (2.75, 1.48, 17.84 ppm; 4.49 A increased from 3.99 A): 1 out of 3 assignments used, quality = 0.99: HB3 ASP 137 + QB ALA 134 OK 99 99 100 100 4.3-4.5 4573/2.1=93, 9707=78...(12) HB3 ASN 84 - QB ALA 134 far 0 60 0 - 7.0-7.5 HG3 MET 113 - QB ALA 134 far 0 100 0 - 9.5-10.0 Violated in 3 structures by 0.00 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 2.0-2.3 2.1/10319=91...(19) HB2 GLU 81 - QB ALA 135 far 0 65 0 - 6.4-6.6 HG3 ARG 140 - QB ALA 135 far 0 68 0 - 7.1-8.2 Violated in 0 structures by 0.00 A. Peak 9644 from cnoeabs.peaks (1.92, 1.52, 18.21 ppm; 4.40 A increased from 3.91 A): 2 out of 7 assignments used, quality = 1.00: HG13 ILE 83 + QB ALA 135 OK 100 100 100 100 4.2-4.4 2.1/10317=96...(20) HB ILE 136 + QB ALA 135 OK 100 100 100 100 4.5-4.6 2.5/9689=87...(16) HB3 LEU 132 - QB ALA 135 far 0 99 0 - 5.2-5.4 HB2 ARG 140 - QB ALA 135 far 0 97 0 - 8.2-8.7 HB3 ARG 141 - QB ALA 135 far 0 60 0 - 8.3-9.1 HB2 LYS 86 - QB ALA 135 far 0 100 0 - 8.4-8.7 HB3 ARG 140 - QB ALA 135 far 0 71 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 9645 from cnoeabs.peaks (2.76, 1.52, 18.21 ppm; 5.54 A): 1 out of 3 assignments used, quality = 0.92: HB3 ASN 84 + QB ALA 135 OK 92 92 100 100 4.3-4.5 3.5/8848=93...(9) HB3 ASP 137 - QB ALA 135 far 0 83 0 - 6.0-6.2 HG3 MET 113 - QB ALA 135 far 0 89 0 - 6.9-7.8 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 3 assignments used, quality = 1.00: HA VAL 80 + QB ALA 135 OK 100 100 100 100 2.7-3.0 8745=99, 3.2/9627=77...(21) HD2 ARG 109 - QB ALA 135 far 0 65 0 - 5.6-6.7 HA LEU 79 - QB ALA 135 far 0 90 0 - 6.5-6.8 Violated in 0 structures by 0.00 A. Peak 9648 from cnoeabs.peaks (2.42, 4.21, 54.36 ppm; 4.52 A): 1 out of 3 assignments used, quality = 0.85: HG3 GLN 133 + HA ALA 134 OK 85 100 85 100 3.7-5.6 9602=83, 4566/2.8=77...(16) HG2 GLN 133 - HA ALA 134 far 0 100 0 - 4.9-5.4 HG3 GLU 131 - HA ALA 134 far 0 78 0 - 8.4-8.6 Violated in 3 structures by 0.15 A. Peak 9649 from cnoeabs.peaks (2.13, 4.21, 54.36 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.89: HB3 GLN 133 + HA ALA 134 OK 89 89 100 100 4.0-4.3 9638/2.1=88, 7716/2.8=84...(17) HB2 GLN 133 - HA ALA 134 far 0 90 0 - 5.5-5.6 Violated in 0 structures by 0.00 A. Peak 9653 from cnoeabs.peaks (3.83, 1.52, 18.21 ppm; 5.25 A): 1 out of 3 assignments used, quality = 1.00: HA GLN 133 + QB ALA 135 OK 100 100 100 100 4.8-5.0 9666/9689=93...(15) HB2 SER 127 - QB ALA 135 far 0 97 0 - 6.0-6.4 HA THR 110 - QB ALA 135 far 0 83 0 - 9.1-9.6 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 3.8-3.8 2.9/7745=87, 9693=85...(16) HA ILE 83 + QB ALA 135 OK 73 73 100 100 4.2-4.4 3.2/10319=88...(16) Violated in 0 structures by 0.00 A. Peak 9657 from cnoeabs.peaks (7.69, 1.52, 18.21 ppm; 4.58 A increased from 3.86 A): 1 out of 2 assignments used, quality = 1.00: H ALA 134 + QB ALA 135 OK 100 100 100 100 4.3-4.6 7724/4587=95...(16) HD21 ASN 128 - QB ALA 135 far 0 60 0 - 7.7-8.1 Violated in 0 structures by 0.00 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 3.0-3.4 1.7/8848=88, 8845=77...(10) Violated in 0 structures by 0.00 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 2.0-2.5 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; 4.52 A increased from 3.81 A): 1 out of 1 assignment used, quality = 0.99: H GLN 133 + QB ALA 134 OK 99 99 100 100 4.3-4.5 7714/7723=94, 9623=82...(11) Violated in 0 structures by 0.00 A. Peak 9661 from cnoeabs.peaks (8.20, 1.48, 17.84 ppm; 4.59 A increased from 3.87 A): 2 out of 4 assignments used, quality = 0.88: H ILE 136 + QB ALA 134 OK 83 83 100 100 4.5-4.6 3.1/4578=91...(15) H GLU 131 + QB ALA 134 OK 33 95 35 100 4.8-5.2 3.0/4574=93...(11) H ARG 141 - QB ALA 134 far 0 100 0 - 8.4-8.8 H GLU 142 - QB ALA 134 far 0 100 0 - 9.5-10.4 Violated in 0 structures by 0.00 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 4.9-5.0 2.8/9667=83, 4.1/9685=82...(10) H ALA 134 + QD1 ILE 136 OK 73 73 100 100 4.1-4.4 3.6/9666=85...(16) HD21 ASN 128 - QD1 ILE 136 far 0 100 0 - 8.6-8.7 H PHE 106 - QD1 ILE 136 far 0 83 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 9664 from cnoeabs.peaks (6.81, 0.76, 13.00 ppm; 4.56 A): 1 out of 3 assignments used, quality = 1.00: HE21 GLN 133 + QD1 ILE 136 OK 100 100 100 100 3.9-4.2 1.7/10453=75...(16) HZ2 TRP 88 - QD1 ILE 136 far 0 87 0 - 5.4-6.2 QE TYR 112 - QD1 ILE 136 far 0 76 0 - 7.0-7.8 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 = 0.93: HE21 GLN 133 + QG2 ILE 136 OK 93 93 100 100 3.0-3.4 1.7/9607=79, 9610=47...(15) HZ2 TRP 88 - QG2 ILE 136 far 0 100 0 - 6.6-7.6 Violated in 0 structures by 0.00 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 2.0-2.0 9618=77, 4528/2.5=51...(21) HA THR 110 - QD1 ILE 136 far 0 68 0 - 5.7-6.6 HB2 SER 127 - QD1 ILE 136 far 0 100 0 - 7.2-7.7 HD2 PRO 118 - QD1 ILE 136 far 0 97 0 - 9.9-10.3 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 3.3-3.4 4.0/9685=93, 3.7/9688=92...(14) HD3 PRO 118 - QD1 ILE 136 far 0 97 0 - 9.2-9.8 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 1 assignment used, quality = 1.00: HD3 ARG 109 + QD1 ILE 136 OK 100 100 100 100 2.2-4.3 1.8/9669=99...(23) 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 2.6-3.3 1.8/9668=69...(21) HE2 LYS 86 - QD1 ILE 136 far 0 78 0 - 7.9-8.2 HA2 GLY 78 - QD1 ILE 136 far 0 99 0 - 8.8-9.5 HA ALA 105 - QD1 ILE 136 far 0 76 0 - 9.2-10.4 HE3 LYS 86 - QD1 ILE 136 far 0 76 0 - 9.3-9.6 HB3 TRP 88 - QD1 ILE 136 far 0 85 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 9670 from cnoeabs.peaks (2.75, 0.76, 13.00 ppm; 5.16 A): 1 out of 4 assignments used, quality = 0.99: HG3 MET 113 + QD1 ILE 136 OK 99 99 100 100 3.8-4.5 3727/10466=98...(15) HB3 ASP 137 - QD1 ILE 136 far 0 98 0 - 6.0-6.3 HB3 ASN 84 - QD1 ILE 136 far 0 68 0 - 8.2-8.4 HB3 GLU 120 - QD1 ILE 136 far 0 60 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 9671 from cnoeabs.peaks (2.42, 0.76, 13.00 ppm; 4.67 A): 1 out of 4 assignments used, quality = 1.00: HG3 GLN 133 + QD1 ILE 136 OK 100 100 100 100 4.0-4.5 10429=99, 4550/9666=82...(15) HG2 GLN 133 - QD1 ILE 136 far 0 100 0 - 5.2-5.4 HG3 GLU 131 - QD1 ILE 136 far 0 87 0 - 6.6-6.7 HB3 GLU 131 - QD1 ILE 136 far 0 57 0 - 7.6-7.7 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 = 0.89: HB3 GLN 133 + QD1 ILE 136 OK 63 63 100 100 4.5-4.6 3.0/9666=95, 2.9/9671=76...(24) HB2 GLN 133 + QD1 ILE 136 OK 60 60 100 100 4.0-4.1 3.0/9666=95, 2.9/9671=76...(23) HB2 MET 113 + QD1 ILE 136 OK 27 78 35 99 5.2-5.6 4.2/10341=85...(6) HG2 PRO 129 - QD1 ILE 136 far 0 100 0 - 9.2-9.4 HB3 LYS 86 - QD1 ILE 136 far 0 99 0 - 9.8-10.6 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 4.1-4.3 10426=96, 4559/4528=90...(11) HG2 GLN 133 + HB ILE 136 OK 90 100 90 100 5.5-5.7 1.8/10426=94...(12) HG3 GLU 131 - HB ILE 136 far 0 76 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 9675 from cnoeabs.peaks (2.73, 1.91, 37.90 ppm; 6.52 A): 1 out of 2 assignments used, quality = 0.93: HB3 ASP 137 + HB ILE 136 OK 93 93 100 100 5.2-5.5 3.8/7761=100...(17) HG3 MET 113 - HB ILE 136 far 0 89 0 - 7.1-7.9 Violated in 0 structures by 0.00 A. Peak 9676 from cnoeabs.peaks (2.76, 0.88, 16.73 ppm; 5.48 A increased from 5.15 A): 1 out of 4 assignments used, quality = 0.96: HB3 ASP 137 + QG2 ILE 136 OK 96 96 100 100 5.0-5.3 1.8/9676=98, 3.0/9679=96...(18) HG3 MET 113 - QG2 ILE 136 far 0 98 0 - 6.3-7.1 HG3 GLN 111 - QG2 ILE 136 far 0 78 0 - 9.6-10.8 HB3 ASN 84 - QG2 ILE 136 far 0 76 0 - 9.7-10.0 Violated in 0 structures by 0.00 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 3.2-3.3 9705=83, 2.9/7762=59...(31) HA SER 103 - QG2 ILE 136 far 0 100 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 9681 from cnoeabs.peaks (0.60, 3.71, 64.37 ppm; 5.17 A increased from 4.87 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 132 + HA ILE 136 OK 93 93 100 100 5.0-5.2 9685/4597=94...(15) QD2 LEU 79 - HA ILE 136 far 0 87 0 - 7.1-7.6 Violated in 1 structures by 0.00 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 4.6-4.6 9685/2.5=99...(21) Violated in 0 structures by 0.00 A. Peak 9683 from cnoeabs.peaks (0.60, 0.88, 16.73 ppm; 3.62 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 132 - QG2 ILE 136 far 0 93 0 - 4.8-4.9 QD2 LEU 79 - QG2 ILE 136 far 0 87 0 - 6.2-6.4 Violated in 20 structures by 1.06 A. Peak 9684 from cnoeabs.peaks (0.59, 1.65, 28.66 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 132 + HG13 ILE 136 OK 99 99 100 100 3.7-3.7 10299=99, 10420/2.1=95...(23) QD2 LEU 79 - HG13 ILE 136 far 0 68 0 - 5.2-5.5 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 2 assignments used, quality = 0.98: QD1 LEU 132 + QD1 ILE 136 OK 98 98 100 100 1.8-1.8 10420=95, 2.1/9686=57...(26) QD2 LEU 79 - QD1 ILE 136 far 0 76 0 - 3.7-4.0 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 2.8-2.9 9595=94, 2.1/9685=77...(26) QG2 VAL 82 - QD1 ILE 136 far 0 92 0 - 7.6-7.8 Violated in 0 structures by 0.00 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 1.8-2.0 2.1/9685=73, 2.1/9686=65...(20) HB2 ARG 109 - QD1 ILE 136 far 0 97 0 - 5.2-5.7 HB VAL 82 - QD1 ILE 136 far 0 100 0 - 7.2-7.3 HG2 LYS 86 - QD1 ILE 136 far 0 81 0 - 9.7-10.6 Violated in 0 structures by 0.00 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 2.6-3.0 9628/9685=62...(21) HB3 LEU 79 - QD1 ILE 136 far 0 87 0 - 5.5-5.8 HG3 LYS 85 - QD1 ILE 136 far 0 96 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 9691 from cnoeabs.peaks (1.51, 1.91, 37.90 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.96: QB ALA 135 + HB ILE 136 OK 96 96 100 100 4.5-4.6 9689/2.5=98...(17) Violated in 0 structures by 0.00 A. Peak 9692 from cnoeabs.peaks (1.33, 3.71, 64.37 ppm; 4.83 A increased from 4.55 A): 1 out of 2 assignments used, quality = 0.76: HG12 ILE 83 + HA ILE 136 OK 76 78 100 98 4.3-4.8 3.2/10658=71, ~7748=45...(9) HG LEU 79 - HA ILE 136 far 0 85 0 - 7.2-7.6 Violated in 3 structures by 0.00 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 3.8-3.8 9654=85, 7745/2.9=79...(17) HB3 LEU 79 - HA ILE 136 far 0 73 0 - 9.4-9.9 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 3 assignments used, quality = 1.00: HG3 ARG 140 + HA ASP 137 OK 100 100 100 100 1.9-2.4 10498=98, 1.8/10372=85...(14) HB3 ARG 144 - HA ASP 137 far 0 99 0 - 8.2-14.6 HB ILE 83 - HA ASP 137 far 0 90 0 - 9.1-9.4 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 3 assignments used, quality = 1.00: HG2 ARG 140 + HA ASP 137 OK 100 100 100 100 2.0-3.4 10372=97, 1.8/9703=93...(13) HG3 ARG 141 - HA ASP 137 poor 14 68 50 41 3.8-7.4 10468/4.9=26, ~9706=7...(4) HG13 ILE 136 - HA ASP 137 far 0 100 0 - 6.4-6.5 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 - 6.0-6.3 Violated in 20 structures by 2.65 A. Peak 9706 from cnoeabs.peaks (1.91, 2.74, 40.38 ppm; 5.47 A increased from 4.87 A): 3 out of 5 assignments used, quality = 1.00: HB ILE 136 + HB3 ASP 137 OK 100 100 100 100 5.2-5.5 7761/7768=99...(16) HB3 ARG 141 + HB3 ASP 137 OK 39 81 70 70 5.1-6.1 9717/10470=42...(6) HB2 ARG 140 + HB3 ASP 137 OK 39 87 45 100 5.0-7.3 4712/3.0=70, ~4650=63...(19) HB3 ARG 140 - HB3 ASP 137 far 0 89 0 - 6.7-7.3 HB3 LEU 132 - HB3 ASP 137 far 0 92 0 - 9.5-10.2 Violated in 0 structures by 0.00 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 4.3-4.5 2.1/4573=99, 9641=98...(12) Violated in 0 structures by 0.00 A. Peak 9708 from cnoeabs.peaks (0.89, 2.74, 40.38 ppm; 5.38 A increased from 4.78 A): 1 out of 2 assignments used, quality = 0.97: QG2 ILE 136 + HB3 ASP 137 OK 97 97 100 100 5.0-5.3 7762/7768=94...(18) QG2 VAL 80 - HB3 ASP 137 far 0 100 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 9709 from cnoeabs.peaks (1.90, 2.69, 40.38 ppm; 4.91 A): 1 out of 10 assignments used, quality = 0.98: HB ILE 136 + HB2 ASP 137 OK 98 98 100 100 4.1-4.3 7761/7767=90...(13) HB2 ARG 140 - HB2 ASP 137 poor 18 73 25 - 4.8-6.9 HG2 PRO 12 - HB3 ASP 13 far 4 42 10 - 5.0-7.0 HB3 ARG 140 - HB2 ASP 137 far 0 97 0 - 6.2-7.1 HB3 ARG 141 - HB2 ASP 137 far 0 92 0 - 6.4-7.2 HG3 PRO 12 - HB3 ASP 13 far 0 47 0 - 6.5-8.1 HB2 GLN 62 - HB3 ASP 13 far 0 42 0 - 7.8-10.9 HB3 LEU 132 - HB2 ASP 137 far 0 81 0 - 8.7-9.0 HG2 PRO 12 - HB3 ASP 16 far 0 45 0 - 9.5-14.7 HB2 GLN 62 - HB3 ASP 16 far 0 45 0 - 9.9-15.8 Violated in 0 structures by 0.00 A. Peak 9710 from cnoeabs.peaks (1.47, 2.69, 40.38 ppm; 5.12 A increased from 4.55 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 134 + HB2 ASP 137 OK 97 97 100 100 4.4-5.0 2.1/4651=98, 9641/1.8=89...(11) Violated in 0 structures by 0.00 A. Peak 9711 from cnoeabs.peaks (0.88, 2.69, 40.38 ppm; 5.15 A): 1 out of 9 assignments used, quality = 1.00: QG2 ILE 136 + HB2 ASP 137 OK 100 100 100 100 4.1-4.4 7762/7767=94...(16) QG2 ILE 56 - HB3 ASP 16 far 6 61 10 - 5.1-12.7 QG1 VAL 63 - HB3 ASP 16 far 2 34 5 - 5.0-12.4 QG2 ILE 83 - HB2 ASP 137 far 0 78 0 - 6.4-6.8 QG1 VAL 63 - HB3 ASP 13 far 0 32 0 - 7.7-11.6 QG1 VAL 53 - HB3 ASP 16 far 0 36 0 - 8.1-16.1 QG2 VAL 80 - HB2 ASP 137 far 0 90 0 - 8.8-9.0 QG2 ILE 101 - HB3 ASP 13 far 0 64 0 - 9.6-13.3 QD1 LEU 64 - HB3 ASP 16 far 0 53 0 - 9.9-16.7 Violated in 0 structures by 0.00 A. Peak 9713 from cnoeabs.peaks (3.23, 4.46, 56.38 ppm; 4.39 A): 2 out of 4 assignments used, quality = 0.99: HD3 ARG 140 + HA ASP 137 OK 96 97 100 100 2.0-4.2 2.9/9703=69...(14) HD2 ARG 140 + HA ASP 137 OK 75 100 75 100 2.0-4.9 2.9/9703=69...(13) HD3 ARG 141 - HA ASP 137 far 8 81 10 - 4.2-8.6 HD2 ARG 141 - HA ASP 137 far 7 71 10 - 4.3-8.6 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 = 0.83: HD3 ARG 141 + HA SER 138 OK 71 76 95 98 2.6-5.0 3.5/9717=64...(9) HD2 ARG 141 + HA SER 138 OK 42 85 50 98 2.7-4.9 3.5/9717=64...(8) HD2 ARG 144 - HA SER 138 far 0 100 0 - 8.3-15.2 HD3 ARG 144 - HA SER 138 far 0 99 0 - 9.3-15.0 Violated in 0 structures by 0.00 A. Peak 9716 from cnoeabs.peaks (2.68, 4.26, 60.42 ppm; 5.61 A increased from 4.48 A): 1 out of 1 assignment used, quality = 0.90: HB2 ASP 137 + HA SER 138 OK 90 90 100 100 5.4-5.6 1.8/10470=97...(11) Violated in 0 structures by 0.00 A. Peak 9717 from cnoeabs.peaks (1.89, 4.26, 60.42 ppm; 3.64 A): 1 out of 3 assignments used, quality = 0.97: HB3 ARG 141 + HA SER 138 OK 97 100 100 97 2.7-3.3 1.8/10469=68, 4724=41...(11) HB3 ARG 140 - HA SER 138 far 0 99 0 - 7.0-7.3 HB ILE 136 - HA SER 138 far 0 68 0 - 7.5-7.7 Violated in 0 structures by 0.00 A. Peak 9718 from cnoeabs.peaks (1.60, 4.26, 60.42 ppm; 5.79 A increased from 4.63 A): 1 out of 3 assignments used, quality = 1.00: HG2 ARG 141 + HA SER 138 OK 100 100 100 100 5.1-5.6 2.8/9717=99...(11) HG3 ARG 144 - HA SER 138 far 0 92 0 - 8.9-14.6 HG2 ARG 144 - HA SER 138 far 0 100 0 - 9.0-14.3 Violated in 0 structures by 0.00 A. Peak 9719 from cnoeabs.peaks (2.77, 4.00, 62.89 ppm; 5.04 A): 1 out of 5 assignments used, quality = 0.73: HB3 ASP 137 + HB3 SER 138 OK 73 73 100 100 4.2-4.7 4.5/7782=77...(10) HB3 ASP 137 - HB2 SER 138 far 0 73 0 - 5.5-5.8 HB3 ASN 84 - HB2 SER 138 far 0 97 0 - 6.4-7.1 HB3 ASN 84 - HB3 SER 138 far 0 97 0 - 6.4-7.0 HG3 GLN 111 - HB2 SER 103 far 0 46 0 - 7.7-9.4 Violated in 0 structures by 0.00 A. Peak 9721 from cnoeabs.peaks (1.51, 4.00, 62.89 ppm; 4.43 A increased from 4.17 A): 1 out of 7 assignments used, quality = 0.90: QB ALA 135 + HB3 SER 138 OK 90 92 100 98 4.1-4.6 2.1/4585=72...(12) QB ALA 134 - HB3 SER 138 poor 12 60 20 - 4.6-5.0 QB ALA 135 - HB2 SER 138 far 0 92 0 - 4.8-5.5 HG13 ILE 101 - HB3 SER 100 far 0 64 0 - 5.3-6.4 QB ALA 134 - HB2 SER 138 far 0 60 0 - 5.9-6.3 HG13 ILE 101 - HB2 SER 103 far 0 38 0 - 8.9-10.3 HG2 LYS 93 - HB3 SER 100 far 0 62 0 - 9.6-11.7 Violated in 2 structures by 0.02 A. Peak 9722 from cnoeabs.peaks (1.89, 4.00, 62.89 ppm; 5.89 A): 2 out of 17 assignments used, quality = 1.00: HB3 ARG 141 + HB2 SER 138 OK 100 100 100 100 5.0-5.6 9717/3.0=98, ~10469=79...(10) HB3 ARG 141 + HB3 SER 138 OK 100 100 100 100 5.5-6.0 9717/3.0=98, ~10469=79...(11) HB ILE 101 - HB2 SER 103 far 0 46 0 - 6.4-8.1 HB ILE 136 - HB3 SER 138 far 0 81 0 - 6.4-6.7 HB ILE 101 - HB3 SER 100 far 0 75 0 - 6.5-7.0 HB ILE 136 - HB2 SER 138 far 0 81 0 - 7.5-8.0 HB3 ARG 89 - HB3 SER 100 far 0 76 0 - 8.2-10.4 HB2 MET 59 - HB2 SER 103 far 0 25 0 - 8.4-12.5 HB3 ARG 140 - HB3 SER 138 far 0 100 0 - 8.4-8.9 HB3 ARG 140 - HB2 SER 138 far 0 100 0 - 8.6-9.0 HB2 LYS 86 - HB2 SER 138 far 0 71 0 - 8.6-10.0 HG13 ILE 83 - HB3 SER 138 far 0 76 0 - 9.0-9.4 HG13 ILE 83 - HB2 SER 138 far 0 76 0 - 9.3-10.2 HB2 ARG 144 - HB2 SER 103 far 0 37 0 - 9.5-20.9 HB3 LYS 93 - HB3 SER 100 far 0 80 0 - 9.5-11.7 HB2 LYS 86 - HB3 SER 138 far 0 71 0 - 9.9-10.6 HB3 ARG 140 - HB2 SER 103 far 0 50 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 9723 from cnoeabs.peaks (0.87, 4.00, 62.89 ppm; 4.88 A increased from 4.34 A): 3 out of 16 assignments used, quality = 0.88: QG2 ILE 83 + HB3 SER 138 OK 80 87 100 92 4.4-4.9 10319/9721=69...(5) QG2 ILE 83 + HB2 SER 138 OK 24 87 35 80 4.7-5.6 10363/10355=45...(5) QG2 ILE 101 + HB2 SER 103 OK 23 47 55 88 4.6-5.7 10604/4.6=56...(8) QD1 ILE 101 - HB3 SER 100 far 7 73 10 - 4.7-6.7 QG2 ILE 136 - HB3 SER 138 far 0 98 0 - 6.1-6.3 QG2 ILE 136 - HB2 SER 138 far 0 98 0 - 6.6-7.2 QG2 ILE 101 - HB3 SER 100 far 0 76 0 - 6.7-7.1 QD1 ILE 101 - HB2 SER 103 far 0 45 0 - 7.3-8.4 QD1 LEU 97 - HB3 SER 100 far 0 78 0 - 7.7-10.4 QD2 LEU 97 - HB3 SER 100 far 0 46 0 - 8.3-10.5 QG2 VAL 80 - HB3 SER 138 far 0 83 0 - 8.3-8.7 QD1 LEU 97 - HB2 SER 103 far 0 48 0 - 8.5-10.0 QG2 ILE 136 - HB2 SER 103 far 0 47 0 - 8.6-10.2 QG2 ILE 83 - HB2 SER 103 far 0 38 0 - 9.2-10.3 QG2 VAL 80 - HB2 SER 138 far 0 83 0 - 9.3-9.8 QD1 LEU 64 - HB2 SER 103 far 0 43 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 9729 from cnoeabs.peaks (0.86, 2.82, 39.01 ppm; 3.58 A): 2 out of 5 assignments used, quality = 0.99: QG2 ILE 83 + HB2 ASN 139 OK 97 100 100 97 3.2-3.5 10026=77, 2514/3.5=50...(7) QG2 ILE 136 + HB2 ASN 139 OK 68 71 100 96 3.3-3.8 3.2/4687=37, 10336=30...(18) QG2 ILE 83 - HB3 ASN 139 far 0 61 0 - 4.0-4.4 QG2 ILE 136 - HB3 ASN 139 far 0 36 0 - 4.3-5.0 HB3 LEU 42 - HB2 ASP 40 far 0 75 0 - 6.7-6.9 Violated in 0 structures by 0.00 A. Peak 9741 from cnoeabs.peaks (1.73, 2.82, 39.01 ppm; 5.15 A increased from 4.85 A): 1 out of 9 assignments used, quality = 0.99: HG3 ARG 140 + HB2 ASN 139 OK 99 99 100 100 4.4-5.1 1.8/10365=76...(11) HG3 ARG 140 - HB3 ASN 139 poor 12 60 20 - 5.3-6.0 HD2 LYS 36 - HB2 ASP 40 far 4 81 5 - 4.3-7.5 HB ILE 83 - HB2 ASN 139 far 0 85 0 - 6.1-6.5 HB3 ARG 109 - HB2 ASN 139 far 0 96 0 - 6.4-8.0 HB3 ARG 109 - HB3 ASN 139 far 0 55 0 - 6.5-8.0 HB ILE 83 - HB3 ASN 139 far 0 46 0 - 7.2-7.6 HB3 ARG 144 - HB3 ASN 139 far 0 61 0 - 8.2-12.9 HB3 ARG 144 - HB2 ASN 139 far 0 100 0 - 8.8-13.6 Violated in 0 structures by 0.00 A. Peak 9742 from cnoeabs.peaks (1.91, 2.82, 39.01 ppm; 5.74 A increased from 5.41 A): 5 out of 12 assignments used, quality = 1.00: HB ILE 136 + HB2 ASN 139 OK 99 99 100 100 5.3-5.7 3.0/4687=88...(15) HB3 ARG 140 + HB2 ASN 139 OK 93 93 100 100 5.8-6.0 2.9/9741=81...(9) HB2 ARG 140 + HB2 ASN 139 OK 81 81 100 100 4.6-5.5 2.9/9741=81...(13) HB2 ARG 140 + HB3 ASN 139 OK 34 43 80 100 4.7-6.2 7824/4.6=71, ~10487=67...(16) HB3 ARG 140 + HB3 ASN 139 OK 26 52 50 100 5.9-6.4 7825/4.6=76, ~10487=67...(13) HB3 ARG 141 - HB2 ASN 139 far 0 87 0 - 6.2-6.9 HB3 ARG 141 - HB3 ASN 139 far 0 47 0 - 6.5-7.3 HB ILE 136 - HB3 ASN 139 far 0 60 0 - 6.9-7.5 HB2 LYS 86 - HB3 ASN 139 far 0 57 0 - 7.0-8.4 HG13 ILE 83 - HB2 ASN 139 far 0 99 0 - 7.1-7.6 HG13 ILE 83 - HB3 ASN 139 far 0 58 0 - 7.9-8.4 HB2 LYS 86 - HB2 ASN 139 far 0 97 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 9754 from cnoeabs.peaks (4.27, 3.97, 45.14 ppm; 5.01 A increased from 4.45 A): 1 out of 3 assignments used, quality = 0.79: HA GLU 142 + HA3 GLY 143 OK 79 81 100 98 4.3-5.0 7865/3.0=77, ~7866=42...(9) HA ARG 140 - HA3 GLY 143 lone 2 99 55 3 3.6-8.2 3.0/9755=1 HA SER 138 - HA3 GLY 143 far 0 100 0 - 8.5-10.8 Violated in 2 structures by 0.00 A. Peak 9757 from cnoeabs.peaks (6.98, 4.61, 55.75 ppm; 4.12 A increased from 3.88 A): 1 out of 2 assignments used, quality = 0.97: HD2 HIS 10 + HA HIS 10 OK 97 100 100 97 2.1-4.1 4.6=73, 9758/3.0=68, 4.0/9=64 HH2 TRP 17 - HA HIS 10 far 5 94 5 - 3.5-12.6 Violated in 0 structures by 0.00 A. Peak 9758 from cnoeabs.peaks (6.98, 3.05, 30.06 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.88: * HD2 HIS 10 + HB2 HIS 10 OK 88 100 100 88 2.8-3.7 4.0=78, 9757/3.0=47, 8098/501=1 HH2 TRP 17 - HB2 HIS 10 far 4 85 5 - 3.9-12.0 Violated in 1 structures by 0.00 A. Peak 9759 from cnoeabs.peaks (6.97, 3.10, 30.06 ppm; 4.05 A increased from 3.82 A): 1 out of 2 assignments used, quality = 1.00: HD2 HIS 10 + HB3 HIS 10 OK 100 100 100 100 3.8-4.0 4.0=100 HH2 TRP 17 - HB3 HIS 10 far 4 76 5 - 4.2-13.4 Violated in 0 structures by 0.00 A. Peak 9766 from cnoeabs.peaks (7.30, 1.92, 27.30 ppm; 5.07 A increased from 4.51 A): 2 out of 4 assignments used, quality = 0.96: HZ2 TRP 17 + HG3 PRO 12 OK 85 95 90 100 3.7-6.0 9771/2.3=70...(11) HZ2 TRP 17 + HG2 PRO 12 OK 71 96 75 100 3.0-5.5 9771/2.3=70...(11) QD TYR 115 - HG2 PRO 52 far 0 80 0 - 7.3-10.2 QE PHE 106 - HG13 ILE 83 far 0 61 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 9768 from cnoeabs.peaks (1.25, 4.49, 53.68 ppm; 5.38 A increased from 5.07 A): 2 out of 3 assignments used, quality = 1.00: HG2 LYS 61 + HA ASP 13 OK 97 97 100 100 2.2-5.6 3.0/8005=93, 3.0/8006=87...(16) HG3 LYS 61 + HA ASP 13 OK 95 100 95 100 3.1-5.8 3.0/8005=93, 3.0/8006=87...(16) HG12 ILE 101 - HA ASP 13 far 0 76 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 9769 from cnoeabs.peaks (4.07, 2.16, 26.52 ppm; 3.81 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 26 + HG LEU 29 OK 100 100 100 100 1.9-2.1 10917=83, 8060/2.1=77...(14) HA GLN 25 - HG LEU 29 far 0 60 0 - 4.8-5.3 HA LYS 24 - HG LEU 29 far 0 96 0 - 7.0-7.5 Violated in 0 structures by 0.00 A. Peak 9770 from cnoeabs.peaks (8.27, 4.39, 53.18 ppm; 5.13 A increased from 4.32 A): 1 out of 1 assignment used, quality = 0.99: H ASP 32 + HA ASP 30 OK 99 99 100 100 4.8-5.1 8087/3.0=84, 6149/3.6=79...(6) Violated in 0 structures by 0.00 A. Peak 9771 from cnoeabs.peaks (7.33, 2.89, 42.22 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.88: H ARG 35 + HB3 ASP 32 OK 88 93 95 100 3.2-4.7 10795=88, 10796/1.8=75...(9) H ASP 30 - HB3 ASP 32 far 0 89 0 - 4.6-5.9 Violated in 2 structures by 0.03 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 4.3-4.5 2.3/423=100, 2.3/425=100...(13) HG2 PRO 33 + HA ASP 32 OK 73 73 100 100 4.3-4.6 2.3/423=100, 2.3/425=100...(12) HA ARG 35 - HA ASP 32 far 0 87 0 - 6.7-7.2 HB3 LYS 36 - HA ASP 32 far 0 92 0 - 9.3-10.1 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 1 assignment used, quality = 0.97: H LYS 34 + HB3 PRO 33 OK 97 97 100 100 3.7-4.0 4.3=100 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 - 7.9-8.4 Violated in 20 structures by 3.40 A. Peak 9775 from cnoeabs.peaks (2.40, 4.07, 57.19 ppm; 4.31 A increased from 4.06 A): 2 out of 6 assignments used, quality = 0.99: HG3 GLN 25 + HA LEU 26 OK 98 99 100 98 3.4-4.6 227=44, 8066/10851=42...(24) HG3 GLU 37 + HA LYS 34 OK 66 85 80 97 2.0-4.9 1.8/10918=83...(7) HG2 GLN 25 - HA LEU 26 far 4 90 5 - 4.5-5.7 HG2 MET 68 - HA LEU 26 far 0 61 0 - 6.3-7.0 HG3 GLN 133 - HA LEU 132 far 0 55 0 - 7.1-7.2 HG2 GLN 133 - HA LEU 132 far 0 53 0 - 7.8-7.9 Violated in 0 structures by 0.00 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 2.3-2.8 2.2/9778=61, 9810/591=30...(14) H MET 68 - HA ARG 35 far 0 76 0 - 6.9-7.0 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 1 assignment used, quality = 1.00: QD PHE 38 + HA ARG 35 OK 100 100 100 100 3.6-4.1 6260/6252=74...(13) 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 87 100 100 2.2-2.6 2.2/9776=89...(10) 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 1 assignment used, quality = 0.94: QE TYR 27 + HG3 LYS 36 OK 94 95 100 100 3.5-4.5 8101/3.8=48...(20) Violated in 3 structures by 0.01 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 4.9-5.0 4.7=100 QE PHE 38 - HA GLU 120 lone 6 52 100 10 5.3-6.4 4765=6, ~10760=2, 804/4007=1 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 5 assignments used, quality = 0.94: HA ARG 35 + QE PHE 38 OK 94 94 100 100 5.6-6.0 9777/2.2=95, 591/4.5=68...(7) HB2 LEU 26 - QE PHE 38 far 0 96 0 - 7.6-8.9 HG2 PRO 118 - QE PHE 38 far 0 78 0 - 8.4-9.2 HB3 LYS 36 - QE PHE 38 far 0 69 0 - 9.5-9.9 HG2 GLU 122 - QE PHE 38 far 0 92 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 9782 from cnoeabs.peaks (1.07, 6.28, 131.30 ppm; 6.80 A): 3 out of 3 assignments used, quality = 0.99: QD2 LEU 26 + QE PHE 38 OK 93 94 100 99 5.4-6.3 8121/8129=84...(6) QG2 VAL 53 + QE PHE 38 OK 74 91 100 81 6.0-7.1 9862/11158=54...(4) HG2 ARG 35 + QE PHE 38 OK 61 97 85 73 5.5-7.5 3.9/9781=69...(3) Violated in 0 structures by 0.00 A. Peak 9783 from cnoeabs.peaks (0.90, 6.28, 131.30 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.78: QD2 LEU 29 + QE PHE 38 OK 68 90 95 80 6.9-7.1 11232/8397=67...(3) QG1 VAL 53 + QE PHE 38 OK 32 97 55 61 6.5-7.9 10632/5562=34...(3) QG2 ILE 91 - QE PHE 38 far 0 66 0 - 7.8-8.4 QG2 VAL 63 - QE PHE 38 far 0 66 0 - 7.9-8.5 QG1 VAL 63 - QE PHE 38 far 0 97 0 - 9.8-10.6 Violated in 0 structures by 0.00 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 1.9-2.1 ~8126=82, ~10757=78...(22) QD2 LEU 66 + QE PHE 38 OK 75 76 100 99 3.8-5.6 2.1/11157=60...(12) QD1 LEU 126 - QE PHE 38 far 0 93 0 - 7.1-8.4 QD2 LEU 64 - QE PHE 38 far 0 86 0 - 7.3-8.1 QD2 LEU 79 - QE PHE 38 far 0 58 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 9789 from cnoeabs.peaks (1.02, 6.23, 129.00 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.94: QD2 LEU 116 + HZ PHE 38 OK 94 94 100 100 1.9-2.5 9400=91, 2.1/4740=72...(15) HB2 LEU 116 - HZ PHE 38 far 0 90 0 - 5.0-6.1 QD2 LEU 69 - HZ PHE 38 far 0 95 0 - 6.1-7.1 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 3.0-3.4 8104=95, 6253/6267=62...(21) HA MET 68 - QD1 LEU 39 far 0 87 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 9791 from cnoeabs.peaks (3.48, 4.16, 62.87 ppm; 5.26 A increased from 4.68 A): 1 out of 2 assignments used, quality = 0.56: HB3 PHE 45 + HB2 SER 44 OK 56 83 100 68 4.5-5.1 3.5/1004=43...(3) HB3 PHE 45 - HB3 SER 44 poor 16 83 30 65 5.3-6.6 3.5/6363=40, ~10729=28 Violated in 0 structures by 0.00 A. Peak 9792 from cnoeabs.peaks (2.42, 4.16, 62.87 ppm; 5.46 A): 2 out of 6 assignments used, quality = 1.00: HG3 GLN 47 + HB3 SER 44 OK 100 100 100 100 4.6-5.7 3.0/8168=54, ~1099=48...(21) HG2 GLN 47 + HB3 SER 44 OK 35 100 35 100 4.6-7.1 3.0/8168=54, ~1099=48...(19) HG3 GLN 47 - HB2 SER 44 far 5 100 5 - 5.6-6.6 HG2 GLN 47 - HB2 SER 44 far 0 100 0 - 5.8-7.8 QE MET 46 - HB3 SER 44 far 0 100 0 - 8.1-8.9 QE MET 46 - HB2 SER 44 far 0 100 0 - 8.1-8.5 Violated in 1 structures by 0.00 A. Peak 9794 from cnoeabs.peaks (2.44, 4.47, 61.36 ppm; 4.54 A increased from 4.04 A): 2 out of 3 assignments used, quality = 0.99: HG3 GLN 47 + HA SER 44 OK 95 96 100 100 3.3-4.4 3.0/1099=61, 3.0/1109=57...(14) HG2 GLN 47 + HA SER 44 OK 81 96 85 100 3.0-5.0 3.0/1099=61, 3.0/1109=57...(13) QE MET 46 - HA SER 44 far 0 83 0 - 6.6-7.1 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 3.9-4.7 6230/6221=62, ~10800=53...(12) HG2 MET 46 - HG3 LYS 48 far 0 100 0 - 6.0-9.8 QE MET 46 - HG3 LYS 48 far 0 71 0 - 7.2-9.8 HB3 PRO 118 - HG3 LYS 48 far 0 68 0 - 9.2-12.3 Violated in 4 structures by 0.01 A. Peak 9801 from cnoeabs.peaks (2.39, 1.45, 25.35 ppm; 5.25 A): 0 out of 2 assignments used, quality = 0.00: HG2 MET 46 - HG2 LYS 48 far 0 100 0 - 6.8-9.7 QE MET 46 - HG2 LYS 48 far 0 71 0 - 7.8-9.6 Violated in 20 structures by 1.90 A. Peak 9802 from cnoeabs.peaks (3.90, 1.61, 26.78 ppm; 4.64 A): 1 out of 4 assignments used, quality = 1.00: HA MET 46 + HG3 ARG 49 OK 100 100 100 100 1.9-4.1 11505=100, 11506/1.8=89...(13) HA TYR 112 - HG LEU 108 far 0 88 0 - 8.1-8.4 HA LYS 86 - HG LEU 108 far 0 48 0 - 9.3-10.1 HD3 PRO 98 - HG LEU 108 far 0 91 0 - 9.6-10.4 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 2 assignments used, quality = 1.00: * HE ARG 49 + HD2 ARG 49 OK 100 100 100 100 2.3-2.9 2.9=100 HE21 GLN 47 - HD2 ARG 49 far 0 99 0 - 9.7-11.9 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 1 assignment used, quality = 0.96: QE PHE 45 + HD2 ARG 49 OK 96 97 100 100 3.1-5.0 9828/1.8=86...(12) Violated in 4 structures by 0.02 A. Peak 9806 from cnoeabs.peaks (2.35, 4.10, 62.73 ppm; 4.95 A): 3 out of 5 assignments used, quality = 1.00: HB3 GLN 47 + HA PRO 52 OK 97 97 100 100 3.4-4.3 2.9/8174=82...(12) HB2 GLN 47 + HA PRO 52 OK 97 97 100 100 2.2-4.1 2.9/8174=82...(11) HB2 PRO 98 + HA THR 99 OK 72 96 75 100 5.0-5.4 3265/3.0=84, 8305/3.2=74...(16) HB2 GLN 47 - HA VAL 53 far 0 48 0 - 6.2-8.1 HB3 GLN 47 - HA VAL 53 far 0 48 0 - 7.2-8.4 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 2 assignments used, quality = 0.99: QE TYR 115 + HA VAL 53 OK 99 99 100 100 2.6-4.2 9835/3.2=88...(15) QE TYR 115 - HA PRO 52 far 0 51 0 - 6.8-7.9 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 2.8-3.6 8237/2.1=78, 2.2/8236=71...(14) QD TYR 117 - QG2 VAL 53 far 0 97 0 - 8.3-9.0 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 = 1.00: QE PHE 43 + QG2 VAL 53 OK 100 100 100 100 2.3-3.1 11219=79, 10632/2.1=76...(17) HZ PHE 45 - QG2 VAL 53 far 0 98 0 - 7.8-9.6 Violated in 0 structures by 0.00 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 1.9-3.1 8174=90, 10674/2.3=86...(14) HA3 GLY 50 - HA PRO 52 far 0 29 0 - 6.1-7.6 HA GLN 47 - HA VAL 53 far 0 100 0 - 6.2-7.3 HA3 GLY 50 - HA VAL 53 far 0 68 0 - 9.6-10.7 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 3.1-3.7 3.6/8284=63...(9) H THR 18 - QD1 ILE 58 far 0 90 0 - 6.2-9.8 H GLN 25 - QD1 ILE 58 far 0 96 0 - 6.6-7.3 Violated in 0 structures by 0.00 A. Peak 9813 from cnoeabs.peaks (6.90, 0.56, 11.03 ppm; 4.34 A): 1 out of 5 assignments used, quality = 0.79: HZ PHE 23 + QD1 ILE 58 OK 79 85 100 93 2.1-4.2 9836/8350=62...(9) HD2 HIS 14 - QD1 ILE 58 far 5 100 5 - 4.2-9.8 HE21 GLN 25 - QD1 ILE 58 far 0 99 0 - 6.6-8.9 HE21 GLN 111 - QD1 ILE 58 far 0 93 0 - 8.3-10.0 ! HE21 GLN 22 - QD1 ILE 58 far 0 100 0 - 8.3-12.7 Violated in 0 structures by 0.00 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 - 8.4-11.5 Violated in 20 structures by 5.72 A. Peak 9815 from cnoeabs.peaks (1.98, 0.56, 11.03 ppm; 3.71 A): 2 out of 6 assignments used, quality = 0.99: HB VAL 63 + QD1 ILE 58 OK 98 98 100 100 2.0-2.3 2.1/8351=80, 2.1/8350=78...(20) HB ILE 56 + QD1 ILE 58 OK 53 68 100 78 2.6-3.4 2.1/10135=65...(4) HB2 LYS 61 - QD1 ILE 58 far 0 73 0 - 6.4-7.2 QE MET 11 - QD1 ILE 58 far 0 81 0 - 6.7-9.6 QE MET 59 - QD1 ILE 58 far 0 99 0 - 6.8-7.9 HB2 GLN 111 - QD1 ILE 58 far 0 90 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 9816 from cnoeabs.peaks (4.25, 1.34, 16.46 ppm; 6.45 A increased from 5.43 A): 1 out of 4 assignments used, quality = 0.99: HB THR 92 + QB ALA 60 OK 99 99 100 100 5.9-6.1 9113/11585=92...(5) HB THR 102 - QB ALA 60 far 0 89 0 - 7.0-8.2 HB THR 99 - QB ALA 60 far 0 90 0 - 7.1-8.3 HA LEU 95 - QB ALA 60 far 0 78 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 9817 from cnoeabs.peaks (4.50, 2.07, 30.27 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.94: HA ASP 13 + HB3 LYS 61 OK 94 95 100 100 2.0-4.1 8005/1.8=87, 8006=85...(13) HA HIS 14 - HB3 LYS 61 far 5 96 5 - 4.9-8.5 Violated in 0 structures by 0.00 A. Peak 9818 from cnoeabs.peaks (4.48, 1.59, 28.90 ppm; 5.22 A): 2 out of 2 assignments used, quality = 0.99: HA ASP 13 + HD2 LYS 61 OK 93 98 95 100 2.7-6.1 8005/3.6=80, 8006/3.6=73...(16) HA ASP 13 + HD3 LYS 61 OK 83 98 85 100 3.1-5.8 8005/3.6=80, 8006/3.6=73...(16) Violated in 0 structures by 0.00 A. Peak 9820 from cnoeabs.peaks (4.50, 3.62, 57.62 ppm; 5.25 A): 1 out of 2 assignments used, quality = 0.95: HA ASP 13 + HA LYS 61 OK 95 95 100 100 2.9-4.5 9772=90, 8005/3.0=83...(13) HA HIS 14 - HA LYS 61 lone 8 96 50 16 4.2-7.9 3.0/9853=5, ~1668=3...(7) Violated in 0 structures by 0.00 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 2.6-3.3 9352/2.3=100...(15) QE TYR 115 + HD2 PRO 57 OK 100 100 100 100 3.3-4.4 9352/2.3=100...(15) 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 2 assignments used, quality = 1.00: HB ILE 56 + HD2 PRO 57 OK 99 99 100 100 3.8-4.2 4.8=90, 3.2/8253=61...(30) HB ILE 56 + HD3 PRO 57 OK 94 99 95 100 4.8-5.0 4.8=90, ~11020=56...(32) 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 6 assignments used, quality = 1.00: QD2 LEU 66 + HD2 PRO 57 OK 92 92 100 100 2.9-4.3 8402=63, 9901/4.2=58...(14) QD2 LEU 64 + HD3 PRO 57 OK 76 76 100 100 4.0-4.5 8267/2.3=72...(29) QD2 LEU 64 + HD2 PRO 57 OK 75 75 100 100 3.1-4.1 8267/2.3=72...(29) QD2 LEU 66 + HD3 PRO 57 OK 74 93 80 100 4.2-5.0 8402/1.8=69, 9901/4.2=58...(13) QD2 LEU 39 - HD2 PRO 57 far 0 94 0 - 6.9-7.9 QD2 LEU 39 - HD3 PRO 57 far 0 95 0 - 7.9-9.0 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 5 assignments used, quality = 0.00: HD2 LYS 61 - QG2 ILE 58 far 5 100 5 - 4.0-6.7 HD3 LYS 61 - QG2 ILE 58 far 0 100 0 - 4.5-6.8 HB3 LEU 64 - QG2 ILE 58 far 0 73 0 - 5.7-6.3 HB2 LEU 97 - QG2 ILE 58 far 0 95 0 - 7.3-8.3 HG LEU 108 - QG2 ILE 58 far 0 92 0 - 9.9-10.3 Violated in 19 structures by 0.76 A. Peak 9825 from cnoeabs.peaks (8.66, 1.28, 26.45 ppm; 6.33 A): 0 out of 3 assignments used, quality = 0.00: H ILE 56 - HG12 ILE 58 lone 18 100 100 18 4.5-5.3 6518/3.2=16 H ILE 56 - HG13 ILE 58 lone 18 99 100 18 5.7-6.5 6518/3.2=16 H THR 92 - HG LEU 87 far 0 43 0 - 6.8-9.2 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 5.1-5.2 1592/2.1=91, 1568/3.2=89...(11) H MET 59 + HG13 ILE 58 OK 94 94 100 100 5.7-5.7 1592/2.1=91, 1568/3.2=89...(10) Violated in 0 structures by 0.00 A. Peak 9827 from cnoeabs.peaks (0.58, 1.26, 25.29 ppm; 5.39 A increased from 4.54 A): 2 out of 4 assignments used, quality = 1.00: QG2 ILE 58 + HG3 LYS 61 OK 100 100 100 100 4.3-5.7 8279/3.8=90, 8332/3.0=79...(7) QG2 ILE 58 + HG2 LYS 61 OK 97 97 100 100 4.4-5.5 8279/3.8=90, 8332/3.0=79...(6) QD1 ILE 58 - HG3 LYS 61 far 0 71 0 - 6.3-8.4 QD1 ILE 58 - HG2 LYS 61 far 0 67 0 - 6.5-8.2 Violated in 0 structures by 0.00 A. Peak 9828 from cnoeabs.peaks (1.32, 2.29, 33.54 ppm; 4.94 A): 2 out of 2 assignments used, quality = 0.96: QB ALA 60 + HG3 GLN 62 OK 87 92 100 95 3.3-4.8 8315/4.9=47, 9852=46...(11) QB ALA 60 + HG2 GLN 62 OK 73 91 85 94 2.4-5.4 8315/4.9=47, 9852/1.8=42...(10) 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 5 assignments used, quality = 0.68: HB3 GLN 25 + QG2 VAL 63 OK 68 100 70 97 2.9-4.1 1.8/9830=61, ~9873=31...(20) HB2 LEU 26 - QG2 VAL 63 far 0 81 0 - 4.1-4.9 HB3 GLN 62 - QG2 VAL 63 far 0 71 0 - 5.2-6.3 HB VAL 53 - QG2 VAL 63 far 0 100 0 - 8.6-9.4 HB3 LYS 61 - QG2 VAL 63 far 0 83 0 - 9.2-9.9 Violated in 10 structures by 0.28 A. Peak 9830 from cnoeabs.peaks (2.18, 0.93, 20.65 ppm; 3.31 A): 1 out of 3 assignments used, quality = 0.25: HB2 GLN 25 + QG2 VAL 63 OK 25 85 30 99 2.7-4.4 1.8/9829=77, 9873/2.1=58...(22) HG LEU 29 - QG2 VAL 63 far 0 63 0 - 5.1-5.7 HB3 PRO 57 - QG2 VAL 63 far 0 100 0 - 6.5-7.1 Violated in 14 structures by 0.66 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 3.6-3.9 3.0/1807=94, 3.0/8352=92...(9) 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 = 0.88: H LEU 26 + QG1 VAL 63 OK 88 89 100 99 3.3-4.2 8367/2.1=81, 4.6/9873=50...(13) H TYR 27 - QG1 VAL 63 far 0 97 0 - 5.7-6.3 H TRP 17 - QG1 VAL 63 far 0 63 0 - 6.2-10.7 H SER 44 - QG1 VAL 53 far 0 63 0 - 6.5-7.2 H LEU 26 - QG1 VAL 53 far 0 52 0 - 7.4-8.6 H TYR 27 - QG1 VAL 53 far 0 60 0 - 8.6-9.6 Violated in 0 structures by 0.00 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; 5.12 A increased from 4.55 A): 1 out of 7 assignments used, quality = 1.00: HZ PHE 23 + QG2 VAL 63 OK 100 100 100 100 3.7-5.1 9836/2.1=89, ~10635=65...(9) HE21 GLN 25 - QG2 VAL 63 poor 19 97 20 - 4.9-6.6 HD2 HIS 14 - QG2 VAL 63 far 0 92 0 - 5.6-13.4 HE21 GLN 62 - QG2 VAL 63 far 0 71 0 - 6.1-6.9 HE21 GLN 22 - QG2 VAL 63 far 0 87 0 - 6.4-10.5 H LEU 29 - QG2 VAL 63 far 0 63 0 - 6.6-7.5 HE21 GLN 111 - QG2 VAL 63 far 0 100 0 - 8.1-10.6 Violated in 1 structures by 0.00 A. Peak 9836 from cnoeabs.peaks (6.89, 0.91, 21.64 ppm; 4.04 A): 1 out of 9 assignments used, quality = 0.25: HZ PHE 23 + QG1 VAL 63 OK 25 96 30 88 3.7-5.5 9813/8350=50...(8) HE21 GLN 25 - QG1 VAL 63 far 5 100 5 - 3.4-5.2 HD2 HIS 14 - QG1 VAL 63 far 5 100 5 - 3.0-12.5 HZ PHE 23 - QG1 VAL 53 far 0 58 0 - 5.2-8.9 HE21 GLN 22 - QG1 VAL 53 far 0 62 0 - 6.3-10.8 H LEU 29 - QG1 VAL 63 far 0 87 0 - 6.9-7.6 HE21 GLN 22 - QG1 VAL 63 far 0 99 0 - 7.1-10.7 HE21 GLN 111 - QG1 VAL 53 far 0 63 0 - 7.8-10.8 HE22 GLN 47 - QG1 VAL 53 far 0 57 0 - 7.9-11.7 Violated in 17 structures by 0.75 A. Peak 9838 from cnoeabs.peaks (0.77, 4.17, 53.78 ppm; 5.50 A increased from 4.63 A): 1 out of 4 assignments used, quality = 0.90: QD2 LEU 95 + HA LEU 64 OK 90 97 100 92 5.0-5.5 9853/6622=85...(4) QD1 LEU 108 - HA LEU 64 far 0 81 0 - 7.3-7.8 QG2 VAL 73 - HA LEU 64 far 0 96 0 - 8.8-9.4 QD2 LEU 72 - HA LEU 64 far 0 99 0 - 9.1-9.5 Violated in 3 structures by 0.00 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 1.9-2.2 1.8/10253=88, 8704=85...(21) HA TYR 119 - QD1 LEU 126 far 0 97 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 9840 from cnoeabs.peaks (4.01, 0.63, 25.34 ppm; 5.96 A increased from 5.02 A): 3 out of 6 assignments used, quality = 1.00: HB THR 107 + QD2 LEU 64 OK 100 100 100 100 5.3-5.7 2.1/10916=100...(4) HA VAL 63 + QD2 LEU 64 OK 94 96 100 98 5.3-6.0 3.6/9845=90, ~8352=59...(6) HA LEU 69 + QD2 LEU 64 OK 90 90 100 100 5.6-5.9 3.9/11015=98...(9) HA MET 113 - QD2 LEU 64 far 0 92 0 - 7.7-8.2 HA LYS 114 - QD2 LEU 64 far 0 92 0 - 7.9-8.4 HB2 SER 103 - QD2 LEU 64 far 0 100 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 9841 from cnoeabs.peaks (3.71, 0.63, 25.34 ppm; 5.39 A): 1 out of 3 assignments used, quality = 0.98: HA LEU 108 + QD2 LEU 64 OK 98 98 100 100 3.0-3.6 11017=95, 10224/10624=80...(13) HA THR 107 - QD2 LEU 64 far 0 100 0 - 5.9-6.4 HA ILE 91 - QD2 LEU 64 far 0 97 0 - 8.3-8.6 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 3.9-4.0 8462/8478=93, 11154=93...(8) HA ALA 104 - QD2 LEU 64 far 0 68 0 - 6.6-7.1 HA THR 110 - QD2 LEU 64 far 0 100 0 - 7.0-7.8 HA MET 68 - QD2 LEU 64 far 0 63 0 - 8.6-8.7 HD2 PRO 118 - QD2 LEU 64 far 0 92 0 - 9.7-10.2 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 3.3-4.0 1.8/8373=100...(13) HE2 LYS 114 - QD2 LEU 64 poor 13 65 20 - 5.1-8.5 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 3 assignments used, quality = 1.00: H LEU 64 + QD2 LEU 64 OK 100 100 100 100 3.7-4.2 3.8/1843=69, 1848/2.1=69...(13) H VAL 71 - QD2 LEU 64 far 0 99 0 - 8.6-8.8 H THR 99 - QD2 LEU 64 far 0 78 0 - 9.4-11.6 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 = 0.94: H LEU 66 + QD2 LEU 64 OK 94 96 100 98 4.8-5.1 2.8/11154=83...(4) H LEU 97 - QD2 LEU 64 far 0 100 0 - 7.9-8.3 H LYS 93 - QD2 LEU 64 far 0 60 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 9848 from cnoeabs.peaks (7.32, 0.63, 25.34 ppm; 4.98 A increased from 4.69 A): 1 out of 3 assignments used, quality = 0.89: QD TYR 115 + QD2 LEU 64 OK 89 98 100 91 4.5-4.9 2.2/9884=70...(4) H ARG 109 - QD2 LEU 64 far 0 60 0 - 6.0-6.6 H PHE 67 - QD2 LEU 64 far 0 73 0 - 6.6-6.8 Violated in 0 structures by 0.00 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 4.3-5.1 3.9/11014=98...(11) H LEU 108 + QD2 LEU 64 OK 93 93 100 100 5.0-5.5 2.8/8369=99...(7) 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 3.4-3.9 4.5/9857=81, 3.6/8386=72...(9) H LEU 97 - HG LEU 64 far 0 90 0 - 8.9-9.5 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 2 assignments used, quality = 1.00: H LEU 64 + HG LEU 64 OK 100 100 100 100 3.4-4.4 5.2=99, 9845/2.1=93...(9) H VAL 71 - HG LEU 64 far 0 99 0 - 9.0-9.9 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 3.4-3.9 6625=69, 6622/3.7=67...(9) H TYR 112 - HG LEU 64 far 0 87 0 - 6.4-7.6 Violated in 0 structures by 0.00 A. Peak 9855 from cnoeabs.peaks (6.79, 3.82, 56.99 ppm; 6.09 A): 1 out of 2 assignments used, quality = 0.97: QE TYR 112 + HA LEU 66 OK 97 98 100 98 5.0-5.8 9397/9372=83...(4) QD PHE 67 - HA LEU 66 far 0 60 0 - 6.6-6.7 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: QD1 LEU 116 + QD1 LEU 66 OK 90 92 100 98 1.9-2.6 9393=50, 2.1/9865=24...(27) QD2 LEU 69 + QD1 LEU 66 OK 87 100 100 88 2.3-2.7 8478=51, 8462/1907=25...(16) QD2 LEU 116 + QD1 LEU 66 OK 83 100 85 98 2.1-3.2 2.1/9393=44...(29) QG2 THR 110 - QD1 LEU 66 far 0 63 0 - 7.6-7.9 HB2 LEU 39 - QD1 LEU 66 far 0 73 0 - 8.0-8.6 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 4 assignments used, quality = 0.72: HG LEU 64 + QD1 LEU 66 OK 72 100 100 72 2.2-3.4 2.1/9864=37, 9850/4.5=18...(7) QD1 LEU 69 - QD1 LEU 66 far 0 65 0 - 4.2-4.7 QG2 THR 92 - QD1 LEU 66 far 0 92 0 - 7.5-8.1 HB2 LEU 72 - QD1 LEU 66 far 0 65 0 - 9.4-9.8 Violated in 1 structures by 0.00 A. Peak 9858 from cnoeabs.peaks (2.69, 0.57, 21.20 ppm; 4.36 A): 1 out of 3 assignments used, quality = 1.00: HB3 TYR 115 + QD1 LEU 66 OK 100 100 100 100 2.3-4.2 1.8/9898=82, 2.5/1913=75...(23) HB2 PHE 43 - QD1 LEU 66 far 0 100 0 - 8.4-9.2 HB3 ASP 16 - QD1 LEU 66 far 0 99 0 - 9.6-17.4 Violated in 0 structures by 0.00 A. Peak 9859 from cnoeabs.peaks (0.32, 0.57, 21.20 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.94: QD2 LEU 42 + QD1 LEU 66 OK 94 97 100 97 3.1-3.9 8405/2.1=70, 8154/3.1=37...(12) QD1 ILE 91 - QD1 LEU 66 far 0 100 0 - 8.2-8.5 Violated in 0 structures by 0.00 A. Peak 9860 from cnoeabs.peaks (2.95, 0.57, 21.20 ppm; 4.55 A): 1 out of 3 assignments used, quality = 1.00: HB2 TYR 115 + QD1 LEU 66 OK 100 100 100 100 1.9-3.0 1.8/9897=86, 9367=81...(25) HB3 PHE 67 - QD1 LEU 66 far 0 100 0 - 6.6-6.8 HA VAL 71 - QD1 LEU 66 far 0 85 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 9861 from cnoeabs.peaks (0.88, 0.67, 24.82 ppm; 3.31 A increased from 3.11 A): 2 out of 8 assignments used, quality = 0.88: QG2 ILE 56 + QD2 LEU 66 OK 72 93 90 86 2.3-3.9 9683/2.1=45, 3.2/8400=29...(13) QG1 VAL 53 + QD2 LEU 66 OK 56 68 90 91 2.4-4.8 2.1/9862=65...(13) QD1 LEU 64 - QD2 LEU 66 far 8 83 10 - 3.0-5.6 HB3 LEU 42 - QD2 LEU 66 far 0 97 0 - 4.6-7.2 QG1 VAL 63 - QD2 LEU 66 far 0 65 0 - 5.6-7.3 QD1 LEU 97 - QD2 LEU 66 far 0 100 0 - 5.8-8.6 QD1 ILE 101 - QD2 LEU 66 far 0 99 0 - 8.7-10.9 QG2 ILE 101 - QD2 LEU 66 far 0 100 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 9862 from cnoeabs.peaks (1.05, 0.67, 24.82 ppm; 3.32 A increased from 3.12 A): 1 out of 6 assignments used, quality = 0.74: QG2 VAL 53 + QD2 LEU 66 OK 74 100 90 82 2.6-5.0 2.1/9861=29...(14) QD2 LEU 26 - QD2 LEU 66 far 8 78 10 - 2.1-4.0 HB2 LEU 116 - QD2 LEU 66 far 0 89 0 - 5.3-6.3 HG2 ARG 35 - QD2 LEU 66 far 0 89 0 - 7.5-8.7 HG3 LYS 114 - QD2 LEU 66 far 0 100 0 - 8.5-9.1 QG2 THR 110 - QD2 LEU 66 far 0 78 0 - 8.7-9.2 Violated in 3 structures by 0.17 A. Peak 9863 from cnoeabs.peaks (1.19, 0.67, 24.82 ppm; 3.55 A): 1 out of 5 assignments used, quality = 0.96: QD1 LEU 26 + QD2 LEU 66 OK 96 97 100 99 2.3-2.7 11467/2.1=50, 10913=48...(20) HG13 ILE 56 - QD2 LEU 66 far 14 97 15 - 3.6-5.3 HG12 ILE 56 - QD2 LEU 66 far 10 96 10 - 2.9-6.0 QD1 LEU 69 - QD2 LEU 66 far 0 76 0 - 4.8-6.6 HB3 LEU 108 - QD2 LEU 66 far 0 100 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 9864 from cnoeabs.peaks (0.87, 0.57, 21.20 ppm; 3.51 A increased from 3.30 A): 2 out of 7 assignments used, quality = 0.92: QD1 LEU 64 + QD1 LEU 66 OK 82 97 100 84 2.5-3.6 2.1/9857=71...(7) QG2 ILE 56 + QD1 LEU 66 OK 54 100 55 98 3.4-4.4 9901/2.1=66, 9683=63...(15) QD1 LEU 97 - QD1 LEU 66 far 0 97 0 - 5.9-7.0 HB3 LEU 42 - QD1 LEU 66 far 0 100 0 - 6.4-7.1 QD2 LEU 97 - QD1 LEU 66 far 0 76 0 - 6.8-7.7 QD1 ILE 101 - QD1 LEU 66 far 0 90 0 - 8.7-9.4 QG2 ILE 101 - QD1 LEU 66 far 0 95 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 9865 from cnoeabs.peaks (1.41, 0.57, 21.20 ppm; 3.52 A): 2 out of 5 assignments used, quality = 1.00: HG LEU 116 + QD1 LEU 66 OK 99 100 100 100 1.9-2.6 2.1/9393=70, ~9900=39...(24) HB2 LEU 69 + QD1 LEU 66 OK 68 73 100 93 3.4-3.7 3.2/8478=44, 1.8/9890=44...(13) HD2 LYS 114 - QD1 LEU 66 far 0 100 0 - 7.0-8.5 HB2 ARG 109 - QD1 LEU 66 far 0 65 0 - 9.4-9.8 HG12 ILE 91 - QD1 LEU 66 far 0 87 0 - 9.9-10.5 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 4.0-4.5 2.2/1913=98, 4.5/9898=72...(19) QD TYR 117 - QD1 LEU 66 far 0 68 0 - 8.0-8.7 HE3 TRP 88 - QD1 LEU 66 far 0 60 0 - 8.5-9.0 QD TYR 27 - QD1 LEU 66 far 0 57 0 - 8.9-10.2 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 2 assignments used, quality = 0.93: QD PHE 38 + HA PHE 67 OK 93 97 100 96 3.0-3.7 2.2/8396=73, 9867/2.8=54...(10) QD TYR 112 - HA PHE 67 far 0 76 0 - 7.0-7.8 Violated in 0 structures by 0.00 A. Peak 9869 from cnoeabs.peaks (1.15, 4.19, 58.85 ppm; 6.29 A): 1 out of 4 assignments used, quality = 0.60: QD1 LEU 26 + HA PHE 67 OK 60 60 100 100 5.4-6.1 ~11233=81, ~10557=70...(12) QD1 LEU 69 - HA PHE 67 far 0 90 0 - 6.7-7.0 HG LEU 64 - HA PHE 67 far 0 96 0 - 7.9-8.4 HB2 LEU 72 - HA PHE 67 far 0 90 0 - 9.7-10.0 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; 6.47 A increased from 5.18 A): 2 out of 2 assignments used, quality = 0.98: H PHE 67 + HG3 MET 68 OK 96 96 100 100 6.4-6.5 3.6/1983=97...(9) H ASP 30 + HG3 MET 68 OK 61 100 100 61 5.3-6.6 6135/11531=47, 8418/1.8=25 Violated in 0 structures by 0.00 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 3.7-3.8 8454/1992=74...(14) Violated in 0 structures by 0.00 A. Peak 9875 from cnoeabs.peaks (9.18, 1.17, 23.77 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.86: H ASP 65 + QD1 LEU 69 OK 86 96 100 89 4.1-4.6 6626/11376=60...(10) H TYR 112 - QD1 LEU 69 far 0 97 0 - 5.3-6.0 Violated in 0 structures by 0.00 A. Peak 9876 from cnoeabs.peaks (8.55, 1.17, 23.77 ppm; 5.43 A increased from 4.57 A): 1 out of 2 assignments used, quality = 0.85: H LEU 72 + QD1 LEU 69 OK 85 85 100 100 5.2-5.3 3.0/9922=80...(15) H GLN 111 - QD1 LEU 69 far 0 83 0 - 6.7-7.2 Violated in 0 structures by 0.00 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 100 100 100 100 5.1-5.6 2.8/10224=96...(7) H GLN 111 + QD2 LEU 69 OK 93 95 100 98 4.9-5.5 3.3/9297=91...(6) H VAL 80 - QD2 LEU 69 far 0 71 0 - 9.5-9.9 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 3.2-3.9 9297=96, 7368/8459=59...(13) H ASP 65 + QD2 LEU 69 OK 36 100 40 90 4.5-5.3 9875/2.1=67...(4) 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 2.3-2.5 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 3.6-4.0 2.5/8458=83...(12) 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 4.5-4.7 3.6/2242=99...(12) QD PHE 43 + QD1 LEU 26 OK 41 57 100 71 4.5-4.8 11523/9899=39, ~4742=21...(7) H ASP 41 - QD1 LEU 26 far 0 28 0 - 7.7-8.8 H GLU 81 - HG2 LYS 76 far 0 85 0 - 8.5-9.0 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 3 assignments used, quality = 0.99: H VAL 82 + HG2 LYS 76 OK 97 97 100 100 6.2-6.7 3.2/11055=100, ~11568=95...(25) H LEU 66 + QD1 LEU 26 OK 57 57 100 100 3.0-3.3 11443/2.1=100...(17) H LYS 93 - HG2 LYS 76 far 0 81 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 9883 from cnoeabs.peaks (7.52, 1.17, 23.77 ppm; 4.81 A increased from 4.52 A): 2 out of 5 assignments used, quality = 0.92: H LEU 95 + QD1 LEU 69 OK 76 81 100 95 4.8-5.1 3.0/9063=52...(10) H TYR 70 + QD1 LEU 69 OK 65 65 100 100 4.5-4.5 3.6/2037=84, 4.0/6694=69...(14) H ILE 91 - QD1 LEU 69 far 0 95 0 - 5.3-5.6 H TRP 88 - QD1 LEU 69 far 0 83 0 - 7.3-8.2 HE22 GLN 25 - QD1 LEU 69 far 0 89 0 - 9.2-11.6 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 4.6-4.7 2179/8595=88...(14) H ALA 104 - QD1 LEU 69 far 0 100 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 9886 from cnoeabs.peaks (6.82, 1.01, 26.03 ppm; 6.37 A increased from 5.36 A): 1 out of 3 assignments used, quality = 0.98: HZ2 TRP 88 + QD2 LEU 69 OK 98 99 100 99 5.8-6.1 ~9888=78, 8940/2.1=72...(6) QD PHE 67 - QD2 LEU 69 far 0 100 0 - 7.5-7.8 H LYS 76 - QD2 LEU 69 far 0 71 0 - 9.7-10.0 Violated in 0 structures by 0.00 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 4.3-4.5 4.8=100 HD1 TRP 88 - QD2 LEU 69 far 0 100 0 - 8.4-8.9 HE22 GLN 62 - QD2 LEU 69 far 0 97 0 - 8.6-10.8 HE22 GLN 25 - QD2 LEU 69 far 0 90 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 9888 from cnoeabs.peaks (6.43, 1.17, 23.77 ppm; 4.87 A increased from 4.58 A): 1 out of 1 assignment used, quality = 1.00: HH2 TRP 88 + QD1 LEU 69 OK 100 100 100 100 4.5-4.9 2.4/8458=89...(11) Violated in 2 structures by 0.00 A. Peak 9890 from cnoeabs.peaks (4.08, 1.16, 24.82 ppm; 6.80 A): 2 out of 6 assignments used, quality = 0.89: HA GLU 90 + HG2 LYS 76 OK 82 98 90 93 6.8-7.8 10075/8658=68...(5) HA LEU 26 + QD1 LEU 26 OK 41 41 100 100 2.9-3.7 4.0=100 HA LYS 24 - QD1 LEU 26 poor 15 29 100 51 6.5-7.1 244/3.2=33...(3) HA VAL 53 - QD1 LEU 26 poor 8 47 70 23 6.6-7.8 ~10580=11, 10629/9881=9 HA PRO 52 - QD1 LEU 26 far 0 40 0 - 9.1-10.0 HA LYS 34 - QD1 LEU 26 far 0 44 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 9892 from cnoeabs.peaks (2.10, 1.17, 23.77 ppm; 5.46 A increased from 4.37 A): 1 out of 3 assignments used, quality = 0.85: HB VAL 73 + QD1 LEU 69 OK 85 85 100 100 5.1-5.3 2.1/8595=100, ~8597=79...(16) HG2 GLN 111 - QD1 LEU 69 far 0 60 0 - 6.2-6.8 HB2 GLU 75 - QD1 LEU 69 far 0 81 0 - 8.8-9.0 Violated in 0 structures by 0.00 A. Peak 9893 from cnoeabs.peaks (1.67, 1.17, 23.77 ppm; 3.39 A): 0 out of 10 assignments used, quality = 0.00: HB2 LEU 95 - QD1 LEU 69 far 0 100 0 - 4.0-4.5 HB2 MET 68 - QD1 LEU 69 far 0 99 0 - 4.5-4.7 HG LEU 97 - QD1 LEU 69 far 0 93 0 - 4.5-4.8 HB VAL 71 - QD1 LEU 69 far 0 100 0 - 6.3-6.5 HB2 PRO 57 - QD1 LEU 69 far 0 83 0 - 7.0-7.4 HD2 LYS 93 - QD1 LEU 69 far 0 99 0 - 8.7-9.9 HB2 LYS 114 - QD1 LEU 69 far 0 85 0 - 8.7-9.5 HG2 ARG 89 - QD1 LEU 69 far 0 100 0 - 9.1-10.4 HD3 LYS 93 - QD1 LEU 69 far 0 85 0 - 9.1-10.3 HG LEU 26 - QD1 LEU 69 far 0 85 0 - 9.2-9.8 Violated in 20 structures by 0.28 A. Peak 9894 from cnoeabs.peaks (0.94, 1.17, 23.77 ppm; 2.70 A): 1 out of 7 assignments used, quality = 0.94: QG2 ILE 91 + QD1 LEU 69 OK 94 98 100 96 1.7-1.8 8971=49, 8970/8595=29...(21) HB2 LEU 108 - QD1 LEU 69 poor 20 99 20 - 2.9-3.3 HB2 LEU 64 - QD1 LEU 69 far 0 89 0 - 3.9-4.9 QD1 LEU 29 - QD1 LEU 69 far 0 68 0 - 5.6-6.3 QD2 LEU 29 - QD1 LEU 69 far 0 81 0 - 6.1-6.7 QG2 VAL 63 - QD1 LEU 69 far 0 98 0 - 6.6-6.9 QG1 VAL 63 - QD1 LEU 69 far 0 60 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 9895 from cnoeabs.peaks (0.32, 1.17, 23.77 ppm; 4.49 A increased from 3.99 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 91 + QD1 LEU 69 OK 100 100 100 100 4.3-4.5 2968/9894=91...(16) QD2 LEU 42 - QD1 LEU 69 far 0 97 0 - 7.4-7.7 Violated in 0 structures by 0.00 A. Peak 9898 from cnoeabs.peaks (0.60, 6.70, 117.94 ppm; 5.58 A): 1 out of 4 assignments used, quality = 0.89: QG1 VAL 71 + QE TYR 70 OK 89 92 100 97 4.1-5.5 4693/2.2=74, ~8523=45...(5) QD2 LEU 79 - QE TYR 70 far 0 78 0 - 6.8-10.0 QD1 LEU 66 - QE TYR 70 far 0 81 0 - 7.3-8.4 QD1 LEU 132 - QE TYR 70 far 0 97 0 - 9.0-12.3 Violated in 0 structures by 0.00 A. Peak 9899 from cnoeabs.peaks (0.75, 1.67, 31.76 ppm; 4.04 A): 1 out of 10 assignments used, quality = 0.99: QD2 LEU 72 + HB VAL 71 OK 99 99 100 100 2.6-2.9 8515/2.1=89, 8516/2.1=69...(15) QD1 LEU 72 - HB VAL 71 far 0 100 0 - 4.7-4.9 QD2 LEU 95 - HB VAL 71 far 0 73 0 - 5.0-5.1 QD2 LEU 108 - HB2 PRO 57 far 0 47 0 - 5.8-6.4 QG2 VAL 73 - HB VAL 71 far 0 100 0 - 6.3-6.5 QD1 LEU 108 - HB2 PRO 57 far 0 69 0 - 8.0-8.5 QD2 LEU 108 - HB VAL 71 far 0 76 0 - 8.9-9.3 QD2 LEU 95 - HB2 PRO 57 far 0 45 0 - 8.9-9.6 QD1 LEU 79 - HB VAL 71 far 0 63 0 - 9.8-10.4 QG2 VAL 73 - HB2 PRO 57 far 0 71 0 - 10.0-10.5 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: HB3 LEU 72 - QG2 VAL 71 far 0 60 0 - 5.3-5.5 HB3 ARG 35 - QG2 VAL 71 far 0 96 0 - 5.5-8.2 HG LEU 39 - QG2 VAL 71 far 0 99 0 - 6.6-7.2 HG LEU 72 - QG2 VAL 71 far 0 100 0 - 6.6-6.7 HD3 LYS 34 - QG2 VAL 71 far 0 95 0 - 6.7-7.8 HD2 LYS 34 - QG2 VAL 71 far 0 95 0 - 7.9-8.9 HG LEU 95 - QG2 VAL 71 far 0 81 0 - 8.3-8.5 HB2 ARG 124 - QG2 VAL 71 far 0 78 0 - 8.3-8.8 Violated in 20 structures by 1.11 A. Peak 9901 from cnoeabs.peaks (1.78, 0.58, 20.44 ppm; 4.58 A increased from 3.67 A): 1 out of 8 assignments used, quality = 0.71: HB3 LEU 72 + QG1 VAL 71 OK 71 71 100 100 4.4-4.6 3.2/8515=86...(28) HG LEU 72 - QG1 VAL 71 far 0 100 0 - 5.0-5.4 HB3 ARG 35 - QG1 VAL 71 far 0 90 0 - 7.2-10.2 HD3 LYS 34 - QG1 VAL 71 far 0 98 0 - 7.7-8.9 HG LEU 95 - QG1 VAL 71 far 0 71 0 - 8.2-8.5 HD2 LYS 34 - QG1 VAL 71 far 0 98 0 - 8.8-10.1 HG LEU 39 - QG1 VAL 71 far 0 97 0 - 9.0-9.7 HB2 ARG 124 - QG1 VAL 71 far 0 87 0 - 9.0-9.5 Violated in 2 structures by 0.00 A. Peak 9904 from cnoeabs.peaks (7.29, 0.24, 22.24 ppm; 5.83 A increased from 5.49 A): 1 out of 3 assignments used, quality = 1.00: H PHE 67 + QG2 VAL 71 OK 100 100 100 100 5.4-5.7 2.8/8507=98...(12) H ARG 35 - QG2 VAL 71 far 0 76 0 - 6.6-7.6 H ASP 30 - QG2 VAL 71 far 0 83 0 - 6.8-7.8 Violated in 0 structures by 0.00 A. Peak 9905 from cnoeabs.peaks (8.00, 0.24, 22.24 ppm; 5.86 A increased from 4.93 A): 1 out of 1 assignment used, quality = 0.99: H VAL 73 + QG2 VAL 71 OK 99 99 100 100 5.4-5.7 3.0/2097=97...(16) Violated in 0 structures by 0.00 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 5.0-5.2 3.0/2103=98...(21) Violated in 0 structures by 0.00 A. Peak 9907 from cnoeabs.peaks (7.50, 0.58, 20.44 ppm; 6.12 A increased from 5.44 A): 1 out of 1 assignment used, quality = 1.00: H TYR 70 + QG1 VAL 71 OK 100 100 100 100 5.9-5.9 8483/2.1=99...(9) Violated in 0 structures by 0.00 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 2.6-2.7 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 2.9-3.0 4.4=100 Violated in 0 structures by 0.00 A. Peak 9910 from cnoeabs.peaks (1.90, 0.76, 26.47 ppm; 3.96 A increased from 3.34 A): 1 out of 14 assignments used, quality = 0.97: QE MET 68 + QD1 LEU 72 OK 97 97 100 100 3.7-3.8 8424/2.1=94...(11) HB ILE 101 - QD1 LEU 108 far 0 88 0 - 5.0-5.6 HB3 ARG 89 - QD1 LEU 108 far 0 88 0 - 5.7-6.3 HB3 LYS 93 - QD1 LEU 72 far 0 99 0 - 5.8-6.4 HB2 MET 59 - QD1 LEU 108 far 0 63 0 - 6.2-6.9 HG13 ILE 83 - QD1 LEU 108 far 0 73 0 - 6.6-7.3 HB3 LYS 93 - QD1 LEU 108 far 0 87 0 - 6.8-7.1 HB3 LEU 69 - QD1 LEU 108 far 0 85 0 - 6.9-7.3 HB3 GLN 111 - QD1 LEU 108 far 0 89 0 - 7.4-7.8 HB2 LYS 86 - QD1 LEU 108 far 0 70 0 - 7.6-8.6 HB3 LEU 69 - QD1 LEU 72 far 0 99 0 - 8.0-8.1 QE MET 68 - QD1 LEU 108 far 0 84 0 - 8.1-8.3 HB3 ARG 89 - QD1 LEU 72 far 0 100 0 - 8.3-9.2 HB2 GLN 62 - QD1 LEU 108 far 0 47 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 9911 from cnoeabs.peaks (2.41, 0.76, 26.47 ppm; 3.86 A): 1 out of 5 assignments used, quality = 0.50: HB ILE 91 + QD1 LEU 108 OK 50 54 100 91 2.6-2.9 3.0/10173=46...(10) HG2 MET 59 - QD1 LEU 108 far 0 45 0 - 5.1-6.9 HG3 MET 59 - QD1 LEU 108 far 0 54 0 - 5.2-6.8 HB ILE 91 - QD1 LEU 72 far 0 68 0 - 5.7-5.9 HG2 MET 68 - QD1 LEU 72 far 0 89 0 - 7.5-7.7 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 2 assignments used, quality = 0.00: HG3 MET 68 - QD1 LEU 72 far 0 100 0 - 6.9-7.1 HG3 MET 68 - QD1 LEU 108 far 0 89 0 - 9.7-9.9 Violated in 20 structures by 2.92 A. Peak 9913 from cnoeabs.peaks (7.53, 0.76, 26.47 ppm; 3.57 A): 0 out of 7 assignments used, quality = 0.00: H ILE 91 - QD1 LEU 108 far 0 89 0 - 4.3-4.7 H TRP 88 - QD1 LEU 108 far 0 88 0 - 4.5-5.0 H ILE 91 - QD1 LEU 72 far 0 100 0 - 4.6-4.9 H LEU 95 - QD1 LEU 72 far 0 99 0 - 5.8-6.1 H LEU 95 - QD1 LEU 108 far 0 87 0 - 6.5-6.7 H LYS 86 - QD1 LEU 108 far 0 61 0 - 7.9-8.2 H TRP 88 - QD1 LEU 72 far 0 100 0 - 8.1-8.8 Violated in 20 structures by 0.22 A. Peak 9914 from cnoeabs.peaks (7.22, 0.75, 26.39 ppm; 3.80 A): 1 out of 2 assignments used, quality = 0.82: HE3 TRP 88 + QD1 LEU 108 OK 82 83 100 100 2.1-2.5 2.5/9916=55...(24) HE3 TRP 88 - QD1 LEU 72 far 0 68 0 - 7.0-7.4 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 2 assignments used, quality = 0.81: H ARG 109 + QD1 LEU 108 OK 81 81 100 100 3.8-4.0 4.4/3511=86, 7290=72...(12) QD TYR 115 - QD1 LEU 108 far 0 89 0 - 9.5-9.9 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 3.5-3.9 2.5/9914=78, ~10226=45...(21) HZ3 TRP 88 - QD1 LEU 72 far 0 85 0 - 7.0-7.6 Violated in 0 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 3.5-3.5 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 4.3-4.5 8703/3.2=91, 8692/4.8=88...(12) 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 4.1-4.5 8555/2.1=86, ~8556=64...(18) QE TYR 117 - QG1 VAL 73 far 0 78 0 - 7.6-8.1 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 4.5-4.9 6834/8561=83, 8675=77...(10) H GLU 81 + QG1 VAL 73 OK 73 76 100 96 4.8-5.0 3.4/9921=68...(8) H ARG 109 - QG1 VAL 73 far 0 98 0 - 7.2-7.5 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 3.7-3.9 6896/8585=92...(22) H GLU 122 - QG1 VAL 73 far 0 100 0 - 8.8-9.2 H LYS 93 - QG1 VAL 73 far 0 90 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 9922 from cnoeabs.peaks (7.63, 0.76, 23.82 ppm; 5.50 A increased from 4.63 A): 1 out of 4 assignments used, quality = 1.00: H VAL 82 + QG2 VAL 73 OK 100 100 100 100 4.9-5.3 8793/2.1=99...(18) H LYS 93 - QG2 VAL 73 far 0 98 0 - 7.5-7.9 H LEU 66 - QG2 VAL 73 far 0 99 0 - 8.2-8.6 H LEU 97 - QG2 VAL 73 far 0 81 0 - 9.4-9.6 Violated in 0 structures by 0.00 A. Peak 9924 from cnoeabs.peaks (7.51, 0.76, 23.82 ppm; 4.69 A): 2 out of 5 assignments used, quality = 0.90: H TYR 70 + QG2 VAL 73 OK 85 85 100 100 4.4-4.6 2.9/8574=68, 3.6/8573=62...(16) H ILE 91 + QG2 VAL 73 OK 36 81 45 100 4.9-5.4 4.5/8977=72, 4.0/8970=68...(11) H TRP 88 - QG2 VAL 73 far 0 63 0 - 5.9-6.9 HD1 TRP 88 - QG2 VAL 73 far 0 68 0 - 6.7-7.1 H LEU 95 - QG2 VAL 73 far 0 60 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 9925 from cnoeabs.peaks (8.58, 0.76, 23.82 ppm; 4.81 A increased from 4.05 A): 1 out of 2 assignments used, quality = 0.99: H LEU 72 + QG2 VAL 73 OK 99 99 100 100 4.5-4.6 3.0/2179=92...(19) H LYS 85 - QG2 VAL 73 far 0 93 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 9927 from cnoeabs.peaks (1.51, 2.29, 36.56 ppm; 4.21 A): 2 out of 11 assignments used, quality = 0.94: HD2 LYS 76 + HG3 GLU 75 OK 88 89 100 99 3.3-4.1 3.0/11553=38...(20) QB ALA 135 + HG2 GLU 131 OK 48 65 85 88 4.2-4.5 9627/9989=56...(7) HG3 LYS 76 - HG2 GLU 90 far 5 33 15 - 4.3-5.6 HD2 LYS 76 - HG2 GLU 90 far 0 30 0 - 4.7-6.9 HG3 LYS 76 - HG3 GLU 75 far 0 95 0 - 5.0-5.4 HB2 LYS 123 - HG2 GLU 120 far 0 80 0 - 5.5-7.9 HG3 LYS 85 - HG2 GLU 90 far 0 38 0 - 7.5-9.5 HB2 GLU 122 - HG2 GLU 120 far 0 79 0 - 7.8-9.6 HG2 LYS 93 - HG2 GLU 90 far 0 33 0 - 8.0-9.2 QB ALA 135 - HG3 GLU 142 far 0 71 0 - 8.4-11.6 QB ALA 135 - HG2 GLU 120 far 0 76 0 - 8.9-10.9 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 4 assignments used, quality = 0.78: HG3 GLU 81 + HA3 GLY 77 OK 78 78 100 100 3.6-3.8 1.8/8768=99, ~8769=75...(16) HG3 GLU 75 - HA3 GLY 77 far 0 73 0 - 8.6-8.7 HG2 GLU 131 - HA3 GLY 77 far 0 98 0 - 9.9-10.2 HG3 GLU 90 - HA3 GLY 77 far 0 99 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 9930 from cnoeabs.peaks (8.62, 0.78, 22.56 ppm; 3.62 A): 1 out of 3 assignments used, quality = 0.86: H LEU 69 + QD2 LEU 95 OK 86 86 100 100 2.5-3.0 8466=87, 2.9/8733=54...(19) H LEU 69 - QG2 THR 74 far 0 76 0 - 7.3-7.5 H LEU 69 - QD1 LEU 79 far 0 92 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 9931 from cnoeabs.peaks (9.19, 0.78, 22.56 ppm; 3.98 A increased from 3.74 A): 1 out of 4 assignments used, quality = 0.96: H ASP 65 + QD2 LEU 95 OK 96 96 100 100 3.5-4.1 9853=98, 6629/8382=48...(12) H TYR 112 - QD1 LEU 79 far 0 100 0 - 4.3-4.8 H TYR 112 - QD2 LEU 95 far 0 96 0 - 8.0-9.2 H TYR 112 - QG2 THR 74 far 0 87 0 - 9.7-10.0 Violated in 2 structures by 0.01 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 4.1-4.3 2.8/8720=100...(21) HE1 TRP 88 - QD2 LEU 95 far 0 93 0 - 10.0-10.7 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 8 assignments used, quality = 0.99: H MET 68 + QD2 LEU 95 OK 96 96 100 100 3.7-3.8 8443=100, 6677/8466=68...(16) QD TYR 70 + QG2 THR 74 OK 69 85 100 81 2.0-2.9 3.1/8480=57, ~8486=20...(7) QD TYR 70 - QD2 LEU 126 far 0 53 0 - 6.2-7.7 QD TYR 70 - QD1 LEU 79 far 0 99 0 - 6.2-8.0 QD TYR 70 - QD2 LEU 95 far 0 94 0 - 6.5-7.5 QE PHE 67 - QD2 LEU 95 far 0 84 0 - 6.6-7.2 QE PHE 67 - QG2 THR 74 far 0 74 0 - 7.4-7.9 H MET 68 - QG2 THR 74 far 0 87 0 - 8.5-8.6 Violated in 0 structures by 0.00 A. Peak 9934 from cnoeabs.peaks (7.34, 0.78, 22.56 ppm; 4.58 A): 2 out of 8 assignments used, quality = 1.00: H ARG 109 + QD1 LEU 79 OK 99 100 100 100 4.5-4.8 2.9/9271=76...(14) H GLY 77 + QD2 LEU 126 OK 38 38 100 99 3.5-4.2 8672=71, 8673/2.1=52...(12) H GLY 77 - QG2 THR 74 far 0 65 0 - 4.9-5.1 H GLU 81 - QD1 LEU 79 far 0 98 0 - 5.4-5.7 H GLU 81 - QD2 LEU 126 far 0 52 0 - 5.9-6.2 H GLU 81 - QG2 THR 74 far 0 84 0 - 7.1-7.3 H GLY 77 - QD1 LEU 79 far 0 81 0 - 7.8-8.0 H ARG 109 - QD2 LEU 95 far 0 96 0 - 8.8-9.5 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 = 0.98: HZ3 TRP 88 + QD1 LEU 79 OK 98 100 100 98 3.8-4.3 2.4/8721=86, 4.3/8720=60...(7) HZ3 TRP 88 - QD2 LEU 95 far 0 96 0 - 5.2-6.1 HZ3 TRP 88 - QG2 THR 74 far 0 88 0 - 7.4-7.7 HZ3 TRP 88 - QD2 LEU 126 far 0 55 0 - 9.8-11.4 Violated in 4 structures by 0.01 A. Peak 9936 from cnoeabs.peaks (7.64, 0.78, 22.56 ppm; 5.13 A increased from 4.10 A): 4 out of 9 assignments used, quality = 1.00: H VAL 82 + QD1 LEU 79 OK 99 99 100 100 4.7-4.9 6884/2398=78...(10) H LEU 97 + QD2 LEU 95 OK 90 90 100 100 4.9-5.0 11419=92, 9098/7119=82...(10) H LYS 93 + QD2 LEU 95 OK 75 80 100 93 5.1-5.3 10091/7128=44...(10) H LEU 66 + QD2 LEU 95 OK 63 97 65 100 5.2-5.6 4.4/9931=67, 4.6/8730=64...(8) H VAL 82 - QD2 LEU 126 far 0 53 0 - 6.7-7.2 H VAL 82 - QG2 THR 74 far 0 85 0 - 7.0-7.2 H GLU 122 - QG2 THR 74 far 0 87 0 - 7.1-7.6 H GLU 122 - QD2 LEU 126 far 0 55 0 - 8.2-8.7 H GLU 122 - QD1 LEU 79 far 0 100 0 - 9.8-10.2 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 = 0.77: H ILE 83 + QD1 LEU 79 OK 77 78 100 99 3.6-4.0 4.4/9982=65, 4.4/8616=55...(10) HD22 ASN 139 - QD1 LEU 79 far 0 68 0 - 7.7-8.3 H ILE 83 - QG2 THR 74 far 0 63 0 - 8.6-8.9 H ILE 83 - QD2 LEU 126 far 0 37 0 - 8.8-9.4 H ASN 139 - QD1 LEU 79 far 0 100 0 - 9.3-9.9 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 4 assignments used, quality = 0.89: H ASN 96 + QD2 LEU 95 OK 89 89 100 100 4.2-4.3 7128=91, 3.6/3124=81...(17) H TYR 115 - QD1 LEU 79 far 0 63 0 - 6.4-7.2 H LEU 87 - QD1 LEU 79 far 0 71 0 - 7.0-7.9 H TYR 115 - QG2 THR 74 far 0 49 0 - 9.8-10.3 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 3.6-4.0 2.2/8716=100...(8) HZ3 TRP 88 + QD2 LEU 79 OK 71 71 100 100 6.0-6.6 ~8721=94, ~9975=92...(8) 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; 4.12 A increased from 3.88 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 82 + QD1 LEU 79 OK 100 100 100 100 3.8-4.1 2.1/8616=61...(14) QG1 VAL 82 - QD2 LEU 95 far 0 96 0 - 6.9-7.3 QG1 VAL 82 - QG2 THR 74 far 0 87 0 - 7.2-7.3 QG1 VAL 82 - QD2 LEU 126 far 0 55 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 9942 from cnoeabs.peaks (-1.13, 1.16, 24.82 ppm; 5.13 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + HG2 LYS 76 OK 100 100 100 100 4.7-5.2 2.1/11055=94...(27) Violated in 3 structures by 0.01 A. Peak 9943 from cnoeabs.peaks (0.42, 1.16, 24.82 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 82 + HG2 LYS 76 OK 100 100 100 100 3.1-3.5 11568/1.8=96...(21) Violated in 0 structures by 0.00 A. Peak 9944 from cnoeabs.peaks (0.72, 1.16, 24.82 ppm; 3.86 A): 1 out of 5 assignments used, quality = 0.92: QD1 LEU 87 + HG2 LYS 76 OK 92 92 100 100 3.3-4.0 8665/3.0=58, 8662/3.0=57...(31) QD2 LEU 87 - HG2 LYS 76 far 14 93 15 - 4.1-5.0 QD1 LEU 108 - HG2 LYS 76 far 0 76 0 - 8.0-8.5 QD2 LEU 108 - QD1 LEU 26 far 0 55 0 - 8.3-8.8 QD2 LEU 108 - HG2 LYS 76 far 0 99 0 - 8.4-9.4 Violated in 3 structures by 0.02 A. Peak 9945 from cnoeabs.peaks (0.59, 3.13, 67.65 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 132 + HA VAL 80 OK 100 100 100 100 2.4-2.5 8755/2426=76...(32) QD2 LEU 79 - HA VAL 80 far 0 63 0 - 4.5-4.7 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 3.0-3.3 10004/8755=68...(20) HB3 LEU 116 - QG2 VAL 80 far 0 99 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 9947 from cnoeabs.peaks (1.92, 0.89, 24.85 ppm; 3.84 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 132 + QG2 VAL 80 OK 100 100 100 100 3.2-3.4 1.8/8754=85, 3.2/8755=72...(31) HG13 ILE 83 - QG2 VAL 80 far 0 99 0 - 5.1-5.5 HB ILE 136 - QG2 VAL 80 far 0 97 0 - 6.7-6.8 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 - 6.4-6.6 HB2 LEU 87 - QG2 VAL 80 far 0 97 0 - 9.4-11.4 Violated in 20 structures by 2.27 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 3.7-3.8 2.1/8755=92, 2.1/9596=82...(23) HB VAL 82 - QG2 VAL 80 far 0 93 0 - 6.3-6.5 HB2 ARG 109 - QG2 VAL 80 far 0 76 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 9950 from cnoeabs.peaks (2.45, 0.80, 21.79 ppm; 5.97 A): 2 out of 6 assignments used, quality = 1.00: HB3 GLU 131 + QG1 VAL 80 OK 100 100 100 100 4.2-4.4 1.8/8759=100, 9557=99...(26) HG3 GLU 131 + QG1 VAL 80 OK 98 98 100 100 3.4-3.6 8750/2.1=100...(23) HG3 GLN 133 - QG1 VAL 80 far 0 57 0 - 7.3-8.0 HG2 GLN 133 - QG1 VAL 80 far 0 60 0 - 8.1-8.5 HG3 GLU 131 - QD2 LEU 126 far 0 89 0 - 8.9-9.2 HG2 MET 68 - QG2 THR 74 far 0 43 0 - 9.8-9.9 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 5 assignments used, quality = 0.99: HB3 SER 127 + QG2 VAL 80 OK 99 99 100 100 1.9-2.0 9521=90, 1.8/8747=82...(16) HA MET 113 - QG2 VAL 80 far 0 85 0 - 6.9-7.3 HB3 SER 138 - QG2 VAL 80 far 0 87 0 - 8.3-8.7 HB2 SER 138 - QG2 VAL 80 far 0 87 0 - 9.3-9.8 HA GLU 122 - QG2 VAL 80 far 0 85 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 9952 from cnoeabs.peaks (4.61, 0.89, 24.85 ppm; 4.72 A increased from 4.20 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 129 + QG2 VAL 80 OK 100 100 100 100 4.4-4.6 9591/9596=73...(11) HA ARG 124 - QG2 VAL 80 far 0 97 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 9953 from cnoeabs.peaks (4.01, 0.80, 21.79 ppm; 3.74 A): 2 out of 15 assignments used, quality = 0.99: HA GLU 81 + QG1 VAL 80 OK 98 98 100 100 3.5-3.7 9970=74, 2.9/6874=59...(16) HB3 SER 127 + QG1 VAL 80 OK 71 71 100 100 3.2-3.6 1.8/10265=57, ~8747=48...(16) HB3 SER 138 - QG1 VAL 80 far 0 92 0 - 6.3-6.8 HA LEU 69 - QG2 THR 74 far 0 50 0 - 6.7-6.8 HB3 SER 127 - QD2 LEU 126 far 0 60 0 - 6.9-7.1 HA GLU 81 - QD2 LEU 126 far 0 89 0 - 7.1-7.5 HB2 SER 138 - QG1 VAL 80 far 0 92 0 - 7.3-7.8 HA LYS 123 - QG2 THR 74 far 0 58 0 - 7.6-8.4 HB3 SER 127 - QG2 THR 74 far 0 35 0 - 8.3-8.8 HA LYS 123 - QD2 LEU 126 far 0 91 0 - 8.4-8.7 HA MET 113 - QG2 THR 74 far 0 51 0 - 8.6-8.9 HA GLU 122 - QG2 THR 74 far 0 51 0 - 8.9-9.3 HA MET 113 - QG1 VAL 80 far 0 93 0 - 8.9-9.4 HA GLU 81 - QG2 THR 74 far 0 56 0 - 9.0-9.1 HA GLU 122 - QD2 LEU 126 far 0 82 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 9954 from cnoeabs.peaks (4.63, 0.80, 21.79 ppm; 4.83 A increased from 4.07 A): 1 out of 4 assignments used, quality = 0.88: HA ARG 124 + QD2 LEU 126 OK 88 88 100 100 4.5-4.9 10673=89, 10342/2.1=73...(18) HA ARG 124 - QG2 THR 74 poor 14 55 25 - 5.0-5.8 HA PRO 129 - QG1 VAL 80 far 0 83 0 - 6.3-6.4 HA ASN 139 - QG1 VAL 80 far 0 81 0 - 9.1-9.7 Violated in 3 structures by 0.01 A. Peak 9955 from cnoeabs.peaks (7.14, 0.89, 24.85 ppm; 5.55 A): 1 out of 1 assignment used, quality = 0.97: QD TYR 117 + QG2 VAL 80 OK 97 99 100 99 5.1-5.4 2.2/8764=93...(4) Violated in 0 structures by 0.00 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 4.6-4.8 10411/8755=72...(19) H TYR 119 - QG2 VAL 80 far 0 99 0 - 9.4-10.3 Violated in 4 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 4.5-4.6 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; 4.71 A increased from 4.43 A): 1 out of 3 assignments used, quality = 0.99: H GLU 131 + QG2 VAL 80 OK 99 99 100 100 4.4-4.5 7659/9548=81, 9552=80...(18) H ILE 136 - QG2 VAL 80 far 0 68 0 - 5.4-5.5 H ARG 124 - QG2 VAL 80 far 0 78 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 9959 from cnoeabs.peaks (6.77, 0.80, 21.79 ppm; 4.95 A): 2 out of 6 assignments used, quality = 0.56: H LYS 76 + QG2 THR 74 OK 37 38 100 96 5.1-5.1 8560/3.2=65, 6799/4.3=59...(6) QE TYR 112 + QG2 THR 74 OK 31 50 100 62 3.9-4.2 8492/8480=53...(6) H LYS 76 - QD2 LEU 126 poor 13 65 20 - 4.9-5.9 QE TYR 112 - QD2 LEU 126 far 0 81 0 - 6.7-8.0 QE TYR 112 - QG1 VAL 80 far 0 92 0 - 7.8-8.0 H LYS 76 - QG1 VAL 80 far 0 76 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 9960 from cnoeabs.peaks (7.88, 0.80, 21.79 ppm; 4.32 A): 1 out of 6 assignments used, quality = 0.68: H ALA 135 + QG1 VAL 80 OK 68 68 100 100 3.0-3.4 2.9/9627=91, 9956/2.1=49...(17) H ILE 83 - QG1 VAL 80 far 0 81 0 - 4.7-4.9 HD22 ASN 139 - QG1 VAL 80 far 0 89 0 - 6.6-6.9 H TYR 119 - QG2 THR 74 far 0 38 0 - 7.8-8.2 H ILE 83 - QG2 THR 74 far 0 41 0 - 8.6-8.9 H ILE 83 - QD2 LEU 126 far 0 69 0 - 8.8-9.4 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 3 assignments used, quality = 1.00: HD21 ASN 128 + QG1 VAL 80 OK 96 98 100 98 5.6-5.8 9514/9989=54...(9) H LEU 132 + QG1 VAL 80 OK 89 89 100 100 3.6-3.8 8763/2.1=94, 3.6/8760=87...(26) H ALA 134 + QG1 VAL 80 OK 87 87 100 100 4.5-5.1 3.5/9960=84, 3.2/9621=71...(12) 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 3.3-3.5 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 4.1-4.3 3.6/8753=100...(3) 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 4 assignments used, quality = 0.93: H ASN 84 + QG1 VAL 80 OK 93 93 100 100 4.1-4.3 8856/9627=60...(14) H MET 113 - QG2 THR 74 far 0 56 0 - 9.5-9.7 H ASN 84 - QD2 LEU 126 far 0 82 0 - 9.6-10.0 H MET 113 - QG1 VAL 80 far 0 98 0 - 9.6-10.2 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 4.3-4.5 6918=100, 6924/2412=81...(15) H MET 113 - HA VAL 80 far 0 68 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 9966 from cnoeabs.peaks (8.58, 2.14, 35.27 ppm; 6.02 A increased from 5.35 A): 1 out of 1 assignment used, quality = 0.93: H LYS 85 + HG2 GLU 81 OK 93 93 100 100 5.6-6.0 9967/1.8=94...(11) Violated in 0 structures by 0.00 A. Peak 9967 from cnoeabs.peaks (8.57, 2.29, 35.27 ppm; 5.20 A): 1 out of 1 assignment used, quality = 0.98: H LYS 85 + HG3 GLU 81 OK 98 99 100 99 4.5-5.2 6961/8787=69...(11) Violated in 0 structures by 0.00 A. Peak 9968 from cnoeabs.peaks (0.79, 2.14, 35.27 ppm; 6.26 A increased from 5.27 A): 2 out of 5 assignments used, quality = 1.00: QG1 VAL 80 + HG2 GLU 81 OK 97 97 100 100 6.2-6.5 9996/1.8=93...(6) QD2 LEU 126 + HG2 GLU 81 OK 93 100 100 93 5.7-6.2 8672/8678=74...(6) QG2 THR 74 - HG2 GLU 81 far 0 100 0 - 8.2-8.5 QD1 LEU 79 - HG2 GLU 81 far 0 100 0 - 8.4-8.6 QD1 LEU 72 - HG2 GLU 81 far 0 63 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 9969 from cnoeabs.peaks (0.80, 2.29, 35.27 ppm; 5.56 A increased from 4.68 A): 1 out of 4 assignments used, quality = 0.99: QG1 VAL 80 + HG3 GLU 81 OK 99 100 100 99 5.2-5.4 9970/2436=86...(7) QD2 LEU 126 - HG3 GLU 81 far 0 97 0 - 6.6-7.2 QD1 LEU 79 - HG3 GLU 81 far 0 83 0 - 8.3-8.5 QG2 THR 74 - HG3 GLU 81 far 0 87 0 - 9.1-9.2 Violated in 0 structures by 0.00 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 3.5-3.7 6874/2.9=69, 9953=56...(16) QD1 LEU 79 - HA GLU 81 far 0 87 0 - 7.0-7.2 QD2 LEU 126 - HA GLU 81 far 0 98 0 - 7.1-7.5 QG2 THR 74 - HA GLU 81 far 0 90 0 - 9.0-9.1 HG LEU 42 - HA GLU 37 far 0 79 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 9971 from cnoeabs.peaks (7.53, 2.98, 66.39 ppm; 4.57 A): 1 out of 3 assignments used, quality = 0.60: H LYS 86 + HA VAL 82 OK 60 60 100 100 3.7-4.6 4.7/6949=51, 4.7/9972=50...(16) H TRP 88 - HA VAL 82 far 10 97 10 - 4.5-5.3 H ILE 91 - HA VAL 82 far 0 100 0 - 6.9-7.2 Violated in 2 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 2.7-3.3 8877/2.4=87, 8887=72...(16) Violated in 0 structures by 0.00 A. Peak 9973 from cnoeabs.peaks (7.52, -1.12, 18.38 ppm; 3.47 A): 1 out of 4 assignments used, quality = 0.86: H TRP 88 + QG1 VAL 82 OK 86 87 100 99 2.2-3.1 8885=65, 3.0/8826=45...(17) H ILE 91 - QG1 VAL 82 far 0 97 0 - 4.1-4.4 H TYR 70 - QG1 VAL 82 far 0 60 0 - 8.7-9.0 H LEU 95 - QG1 VAL 82 far 0 85 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 9974 from cnoeabs.peaks (7.33, -1.12, 18.38 ppm; 5.74 A increased from 4.84 A): 1 out of 3 assignments used, quality = 0.96: H ARG 109 + QG1 VAL 82 OK 96 98 100 98 5.2-5.7 9269/8828=65...(7) H GLU 81 - QG1 VAL 82 far 15 100 15 - 6.0-6.1 H GLY 77 - QG1 VAL 82 far 0 71 0 - 6.7-6.9 Violated in 0 structures by 0.00 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 3.0-3.4 2.5/9984=62...(13) 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 4.9-5.2 7048/11024=80...(10) Violated in 1 structures by 0.00 A. Peak 9977 from cnoeabs.peaks (7.33, 0.42, 24.59 ppm; 4.45 A increased from 4.19 A): 2 out of 3 assignments used, quality = 1.00: H GLU 81 + QG2 VAL 82 OK 100 100 100 100 4.5-4.7 6881/6896=85, 8776=82...(19) H GLY 77 + QG2 VAL 82 OK 71 71 100 100 4.1-4.3 4.6/8801=55, 3.6/8821=53...(17) H ARG 109 - QG2 VAL 82 far 0 98 0 - 7.2-7.7 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 4.2-4.5 3.0/8804=86...(16) 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 3.4-3.6 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 2 assignments used, quality = 1.00: H LYS 85 + QG2 VAL 82 OK 100 100 100 100 5.0-5.1 6949/2492=85...(14) H LEU 72 - QG2 VAL 82 far 0 99 0 - 6.4-6.7 Violated in 0 structures by 0.00 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 5.1-5.2 3.2/6908=95...(18) H MET 113 - QG2 VAL 82 far 0 89 0 - 8.6-9.2 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 4.4-4.6 10037=95, 6949/2.4=90...(12) H LEU 72 - QG1 VAL 82 far 0 99 0 - 7.7-8.1 Violated in 0 structures by 0.00 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 3.5-4.1 2.5/9975=77...(13) 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 3.8-4.2 2.5/8828=80, 2.4/9984=74...(15) Violated in 0 structures by 0.00 A. Peak 9986 from cnoeabs.peaks (3.11, -1.12, 18.38 ppm; 4.73 A increased from 4.45 A): 2 out of 5 assignments used, quality = 0.98: HA LEU 79 + QG1 VAL 82 OK 97 97 100 100 4.3-4.6 8794=96, 10006/2.1=89...(12) HA ALA 105 + QG1 VAL 82 OK 37 100 60 61 4.9-5.2 7296/9974=35...(5) HA VAL 80 - QG1 VAL 82 far 0 81 0 - 6.0-6.2 HD2 ARG 109 - QG1 VAL 82 far 0 100 0 - 6.7-7.9 HB3 PHE 106 - QG1 VAL 82 far 0 98 0 - 9.1-9.5 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 3.2-3.4 8714=60, 8715/8797=59...(11) HA VAL 80 - QG2 VAL 82 far 0 99 0 - 5.9-6.1 HB2 TYR 70 - QG2 VAL 82 far 0 99 0 - 7.9-8.8 HD2 ARG 109 - QG2 VAL 82 far 0 63 0 - 8.1-9.3 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 3.3-3.5 8824=91, 6907/2.9=70...(18) Violated in 0 structures by 0.00 A. Peak 9989 from cnoeabs.peaks (-1.13, 0.85, 16.44 ppm; 4.88 A increased from 4.34 A): 1 out of 1 assignment used, quality = 0.97: QG1 VAL 82 + QG2 ILE 83 OK 97 97 100 100 4.6-5.0 9988/2515=77...(20) Violated in 3 structures by 0.01 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 4.0-4.8 10001/2.1=100...(17) 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 1 assignment used, quality = 1.00: QG1 VAL 82 + HG13 ILE 83 OK 100 100 100 100 3.3-3.8 8806=100, 2.1/11136=83...(16) Violated in 0 structures by 0.00 A. Peak 9992 from cnoeabs.peaks (1.38, 3.67, 64.81 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.97: HB VAL 82 + HA ILE 83 OK 97 97 100 100 4.2-4.4 2.1/9988=77, 6906/2.9=75...(18) HB2 ARG 109 - HA ILE 83 far 5 100 5 - 4.6-6.6 HG2 LYS 86 - HA ILE 83 far 0 99 0 - 5.9-6.7 HG LEU 132 - HA ILE 83 far 0 100 0 - 8.5-8.8 Violated in 1 structures by 0.00 A. Peak 9993 from cnoeabs.peaks (1.51, 3.67, 64.81 ppm; 4.61 A): 1 out of 3 assignments used, quality = 0.98: QB ALA 135 + HA ILE 83 OK 98 98 100 100 4.2-4.4 10017/2515=93...(16) HG3 LYS 85 - HA ILE 83 far 0 99 0 - 6.1-6.8 HG3 LYS 76 - HA ILE 83 far 0 95 0 - 8.6-8.9 Violated in 0 structures by 0.00 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 2.0-2.3 9643=99, 10319/2.1=99...(19) HB3 LEU 79 - HB ILE 83 far 0 60 0 - 6.2-6.6 HG3 LYS 85 - HB ILE 83 far 0 100 0 - 6.8-7.1 HG3 LYS 76 - HB ILE 83 far 0 99 0 - 9.9-10.2 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 2 assignments used, quality = 1.00: QG1 VAL 80 + HB ILE 83 OK 100 100 100 100 3.6-3.8 9627/9643=89...(19) QD1 LEU 79 + HB ILE 83 OK 91 95 100 97 4.4-4.8 9937/4.0=44, 2.1/8736=42...(11) 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 3.6-3.8 10004/3.2=87...(15) Violated in 0 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 = 1.00: QB ALA 135 + QG2 ILE 83 OK 100 100 100 100 1.9-2.2 10444=83, 9643/2.1=47...(24) HB3 LEU 79 - QG2 ILE 83 far 0 76 0 - 6.7-6.9 HG3 LYS 85 - QG2 ILE 83 far 0 99 0 - 6.9-7.3 HG3 LYS 76 - QG2 ILE 83 far 0 100 0 - 9.5-9.8 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 3.6-3.8 2.1/10004=93...(17) QG2 VAL 82 - QD1 ILE 83 far 0 87 0 - 5.1-5.4 Violated in 0 structures by 0.00 A. Peak 10000 from cnoeabs.peaks (0.11, 0.67, 15.13 ppm; 5.79 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 73 + QD1 ILE 83 OK 99 100 100 99 4.8-5.0 10653/10001=69...(10) Violated in 0 structures by 0.00 A. Peak 10001 from cnoeabs.peaks (-1.13, 0.67, 15.13 ppm; 4.93 A increased from 4.64 A): 1 out of 1 assignment used, quality = 0.98: QG1 VAL 82 + QD1 ILE 83 OK 98 98 100 100 4.5-4.9 6907/6914=78...(17) Violated in 0 structures by 0.00 A. Peak 10002 from cnoeabs.peaks (1.52, 0.67, 15.13 ppm; 3.10 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 135 + QD1 ILE 83 OK 100 100 100 100 2.7-2.9 10317=98, 10017/2541=61...(22) HB3 LEU 79 - QD1 ILE 83 far 0 71 0 - 3.6-3.9 HG3 LYS 85 - QD1 ILE 83 far 0 100 0 - 7.3-7.8 HG3 LYS 76 - QD1 ILE 83 far 0 100 0 - 8.9-9.2 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 = 0.64: HG13 ILE 136 + QD1 ILE 83 OK 64 65 100 98 3.0-3.5 1.8/10021=65...(15) HG2 ARG 140 - QD1 ILE 83 far 0 63 0 - 6.9-8.5 HB2 LEU 87 - QD1 ILE 83 far 0 97 0 - 7.5-9.8 HG LEU 108 - QD1 ILE 83 far 0 85 0 - 8.3-9.3 HB2 LYS 114 - QD1 ILE 83 far 0 73 0 - 9.1-10.0 Violated in 0 structures by 0.00 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 1.7-1.9 9628/10002=36...(19) QD1 LEU 66 - QD1 ILE 83 far 0 99 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 10005 from cnoeabs.peaks (1.40, 0.67, 15.13 ppm; 3.71 A increased from 3.49 A): 1 out of 7 assignments used, quality = 0.85: HG LEU 132 + QD1 ILE 83 OK 85 85 100 100 3.6-3.8 2.1/10004=90...(12) HB2 ARG 109 - QD1 ILE 83 far 9 90 10 - 3.6-4.6 HB VAL 82 - QD1 ILE 83 far 0 71 0 - 4.2-4.6 HG12 ILE 91 - QD1 ILE 83 far 0 60 0 - 8.2-8.5 HG2 LYS 86 - QD1 ILE 83 far 0 99 0 - 8.5-9.2 HG LEU 116 - QD1 ILE 83 far 0 99 0 - 9.3-10.2 HD2 LYS 114 - QD1 ILE 83 far 0 97 0 - 9.4-10.9 Violated in 2 structures by 0.01 A. Peak 10006 from cnoeabs.peaks (2.80, 0.85, 16.44 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.66: HB2 ASN 139 + QG2 ILE 83 OK 66 71 100 93 3.2-3.5 3.5/2514=54, 3.5/9733=49...(7) HB3 ASN 139 - QG2 ILE 83 far 10 99 10 - 4.0-4.4 HB3 ASN 84 - QG2 ILE 83 far 0 89 0 - 5.3-5.8 Violated in 0 structures by 0.00 A. Peak 10007 from cnoeabs.peaks (3.12, 0.85, 16.44 ppm; 4.34 A increased from 4.09 A): 2 out of 5 assignments used, quality = 0.99: HD2 ARG 109 + QG2 ILE 83 OK 94 99 95 100 3.8-5.0 10008/2541=48, ~10009=44...(18) HA VAL 80 + QG2 ILE 83 OK 92 92 100 100 4.0-4.2 2412/2.1=73...(16) HA LEU 79 - QG2 ILE 83 far 0 100 0 - 6.3-6.4 HA ALA 105 - QG2 ILE 83 far 0 97 0 - 6.5-7.6 HB3 PHE 106 - QG2 ILE 83 far 0 100 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 10008 from cnoeabs.peaks (3.11, 0.67, 15.13 ppm; 3.26 A): 2 out of 5 assignments used, quality = 0.99: HD2 ARG 109 + QD1 ILE 83 OK 98 100 100 98 2.5-3.2 1.8/10009=49...(21) HA VAL 80 + QD1 ILE 83 OK 77 78 100 98 1.9-2.2 8742=56, 3.2/9984=45...(19) HA LEU 79 - QD1 ILE 83 far 0 97 0 - 3.7-4.1 HA ALA 105 - QD1 ILE 83 far 0 100 0 - 7.2-8.3 HB3 PHE 106 - QD1 ILE 83 far 0 97 0 - 8.6-9.5 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, 1.8/10008=52...(20) HB2 TRP 88 - QD1 ILE 83 far 0 100 0 - 7.6-8.3 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 3.5-4.0 4511/10004=99...(10) HB THR 110 - QD1 ILE 83 far 0 65 0 - 7.7-8.4 HD3 PRO 118 - QD1 ILE 83 far 0 92 0 - 9.3-9.8 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 3.3-3.8 3.0/8833=58, 10050=48...(11) HA PHE 106 - HA ILE 83 far 0 97 0 - 6.5-7.2 Violated in 0 structures by 0.00 A. Peak 10012 from cnoeabs.peaks (3.09, 3.67, 64.81 ppm; 5.92 A increased from 5.57 A): 2 out of 6 assignments used, quality = 0.85: HB3 TRP 88 + HA ILE 83 OK 67 68 100 98 5.4-6.1 5.3/8914=77...(5) HE2 LYS 86 + HA ILE 83 OK 56 60 100 93 4.6-5.7 6.3/10011=56...(8) HE3 LYS 86 - HA ILE 83 far 6 57 10 - 5.9-6.8 HD2 ARG 109 - HA ILE 83 far 4 83 5 - 6.0-7.4 HA ALA 105 - HA ILE 83 far 0 90 0 - 6.4-7.4 HA2 GLY 78 - HA ILE 83 far 0 95 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 10013 from cnoeabs.peaks (2.77, 0.67, 15.13 ppm; 6.42 A): 1 out of 5 assignments used, quality = 0.73: HG3 MET 113 + QD1 ILE 83 OK 73 76 100 96 3.9-4.9 3.3/11045=82...(5) HB3 ASN 84 - QD1 ILE 83 far 0 98 0 - 7.0-7.2 HB3 ASP 137 - QD1 ILE 83 far 0 68 0 - 7.9-8.3 HG3 GLN 111 - QD1 ILE 83 far 0 99 0 - 9.0-9.8 HE2 LYS 114 - QD1 ILE 83 far 0 95 0 - 9.8-11.9 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 3.3-3.8 2.1/10017=98, ~9643=58...(25) HA SER 138 - QG2 ILE 83 far 0 100 0 - 6.4-6.7 HA ARG 140 - QG2 ILE 83 far 0 89 0 - 6.8-7.1 HA3 GLY 78 - QG2 ILE 83 far 0 83 0 - 8.8-9.4 HA ARG 141 - QG2 ILE 83 far 0 78 0 - 9.3-9.6 HA GLU 142 - QG2 ILE 83 far 0 97 0 - 9.5-10.2 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 5.0-5.3 3.0/10026=100, 10363=98...(7) HG1 THR 110 - QG2 ILE 83 far 0 100 0 - 6.7-8.9 HA LEU 87 - QG2 ILE 83 far 0 99 0 - 8.2-8.7 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 3.4-3.8 8855=96, 2.9/6925=62...(19) 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 4.3-4.5 2.9/6924=99...(13) 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 4.7-4.7 4.8=100 HA ASP 137 - HA ILE 83 far 0 97 0 - 10.0-10.4 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 2.5-3.5 2.8/10024=55...(26) HE21 GLN 133 - QD1 ILE 83 far 0 63 0 - 6.8-7.3 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 4 assignments used, quality = 0.87: HZ2 TRP 88 + HG13 ILE 83 OK 87 87 100 100 2.7-3.1 10019/2.1=99, ~8921=86...(24) HE21 GLN 62 - HG2 PRO 12 far 3 58 5 - 5.5-14.8 HE21 GLN 62 - HG3 PRO 12 far 0 65 0 - 6.3-16.4 HZ2 TRP 88 - HB3 GLN 111 far 0 45 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 10021 from cnoeabs.peaks (7.91, 1.30, 27.66 ppm; 4.91 A): 1 out of 3 assignments used, quality = 0.99: H ILE 83 + HG12 ILE 83 OK 99 99 100 100 3.4-3.8 4.4=100 HD22 ASN 139 - HG12 ILE 83 far 0 97 0 - 5.5-6.1 H ASN 139 - HG12 ILE 83 far 0 81 0 - 7.1-7.7 Violated in 0 structures by 0.00 A. Peak 10022 from cnoeabs.peaks (8.89, 1.30, 27.66 ppm; 6.29 A): 1 out of 2 assignments used, quality = 1.00: H ASN 84 + HG12 ILE 83 OK 100 100 100 100 5.1-5.3 6924/3.0=100...(19) H MET 113 - HG12 ILE 83 far 0 68 0 - 7.0-7.6 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 2.1-2.9 8836/2518=97...(20) 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 3.7-4.3 8924=89, 8921/2.1=88...(24) 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 4.5-5.0 3.6/8742=95...(10) H ARG 109 + QD1 ILE 83 OK 99 99 100 100 5.1-6.0 9269/10019=72...(10) H GLY 77 - QD1 ILE 83 far 0 76 0 - 8.8-9.3 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 3.6-3.9 3.7/10002=100...(17) H GLU 131 - QD1 ILE 83 far 0 65 0 - 7.8-8.2 H THR 74 - QD1 ILE 83 far 0 97 0 - 9.1-9.4 H ARG 141 - QD1 ILE 83 far 0 97 0 - 9.2-9.7 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...(18) H LEU 108 - QD1 ILE 83 far 0 81 0 - 7.6-8.5 Violated in 0 structures by 0.00 A. Peak 10029 from cnoeabs.peaks (7.53, 0.85, 16.44 ppm; 5.14 A): 1 out of 3 assignments used, quality = 0.73: H LYS 86 + QG2 ILE 83 OK 73 73 100 99 4.6-4.9 8833/2515=78, ~10011=44...(9) H TRP 88 - QG2 ILE 83 far 0 99 0 - 6.1-7.1 H ILE 91 - QG2 ILE 83 far 0 100 0 - 9.7-10.3 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 4.7-4.7 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 5.4-5.7 6919/2.9=94, 2439/3.0=91...(7) HB3 SER 138 + HA ASN 84 OK 64 83 100 78 4.9-5.4 9721/10034=49...(4) HB2 SER 138 + HA ASN 84 OK 40 83 100 48 4.7-5.5 9744/9746=27...(3) 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 3.2-3.5 10017/10037=70...(12) HG3 LYS 85 - HA ASN 84 far 0 100 0 - 5.5-6.0 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 = 1.00: QD2 LEU 87 + HB2 LYS 85 OK 100 100 100 100 1.8-2.0 2.1/10065=63...(37) QD1 LEU 87 + HB2 LYS 85 OK 100 100 100 100 2.3-2.9 10065=85, 2809/6996=42...(35) Violated in 0 structures by 0.00 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: QD2 LEU 87 + HB3 LYS 85 OK 99 99 100 100 3.2-3.5 8897=40, 10036/6960=40...(32) QD1 LEU 87 + HB3 LYS 85 OK 89 99 90 100 2.7-4.0 10065/1.8=66, 8891=46...(29) QD1 LEU 87 + HB3 LYS 76 OK 66 66 100 100 2.7-3.5 10772/1.8=63, 8891=51...(26) QD2 LEU 87 + HB3 LYS 76 OK 60 67 90 100 3.3-5.2 8897=38, ~10772=38...(28) QD2 LEU 108 - HB3 LYS 76 far 0 59 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 10040 from cnoeabs.peaks (0.71, 1.32, 25.93 ppm; 4.25 A increased from 3.40 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 87 + HG2 LYS 85 OK 100 100 100 100 4.2-4.5 10036/6961=68...(36) QD1 LEU 87 + HG2 LYS 85 OK 100 100 100 100 3.5-4.3 10065/3.0=74...(34) QD2 LEU 87 - HG LEU 79 far 0 58 0 - 7.5-10.4 QD1 LEU 87 - HG LEU 79 far 0 58 0 - 8.3-9.6 QD2 LEU 108 - HG LEU 79 far 0 42 0 - 9.0-9.3 Violated in 0 structures by 0.00 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: QD2 LEU 87 + HG3 LYS 85 OK 96 97 100 100 3.0-3.5 10036/6962=55...(40) QD1 LEU 87 + HG3 LYS 85 OK 95 96 100 100 2.0-3.1 10065/3.0=55...(38) QD1 LEU 108 - HG3 LYS 85 far 0 68 0 - 9.5-10.1 Violated in 0 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 4.4-4.9 8780=81, 8779/1.8=80...(21) HB3 LYS 86 - HG2 LYS 85 far 0 76 0 - 6.5-8.1 HB2 GLN 133 - HG LEU 79 far 0 50 0 - 9.0-9.3 HG2 GLU 81 - HG LEU 79 far 0 46 0 - 9.7-9.8 HB3 GLN 133 - HG LEU 79 far 0 51 0 - 9.7-10.0 Violated in 1 structures by 0.01 A. Peak 10043 from cnoeabs.peaks (2.15, 1.52, 25.93 ppm; 5.10 A): 1 out of 1 assignment used, quality = 0.99: HG2 GLU 81 + HG3 LYS 85 OK 99 99 100 100 3.6-4.3 8779=99, 8780/1.8=88...(23) Violated in 0 structures by 0.00 A. Peak 10044 from cnoeabs.peaks (8.88, 1.32, 25.93 ppm; 5.30 A): 1 out of 3 assignments used, quality = 0.96: H ASN 84 + HG2 LYS 85 OK 96 96 100 100 4.0-4.3 3.1/6961=97, 6926=79...(15) H MET 113 - HG LEU 79 far 0 53 0 - 5.7-6.4 H ASN 84 - HG LEU 79 far 0 52 0 - 6.7-6.9 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 4.4-4.6 6973=88, 6967/6961=83...(11) H LYS 86 - HG LEU 79 far 0 49 0 - 9.1-9.6 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 4.3-4.5 6974=99, 6967/6962=88...(11) H TRP 88 - HG3 LYS 85 far 0 93 0 - 6.3-7.4 H ILE 91 - HG3 LYS 85 far 0 81 0 - 9.0-9.6 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 3.3-3.7 10055/2.1=91...(28) QG1 VAL 82 - HG LEU 79 far 0 75 0 - 5.6-6.1 Violated in 0 structures by 0.00 A. Peak 10050 from cnoeabs.peaks (3.65, 3.93, 57.01 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.94: HA ILE 83 + HA LYS 86 OK 94 95 100 99 3.3-3.8 10011=80, 8833/3.0=70...(11) Violated in 0 structures by 0.00 A. Peak 10051 from cnoeabs.peaks (0.72, 1.57, 28.74 ppm; 3.47 A): 2 out of 4 assignments used, quality = 0.96: QD1 LEU 87 + HD2 LYS 85 OK 84 97 90 97 2.5-3.9 10065/3.6=42...(23) QD1 LEU 87 + HD3 LYS 85 OK 78 90 90 96 2.4-4.1 10065/3.6=42...(23) QD2 LEU 87 - HD3 LYS 85 far 5 91 5 - 2.6-5.0 QD2 LEU 87 - HD2 LYS 85 far 0 97 0 - 3.9-4.9 Violated in 0 structures by 0.00 A. Peak 10052 from cnoeabs.peaks (0.72, 2.95, 41.80 ppm; 5.26 A increased from 4.43 A): 4 out of 6 assignments used, quality = 1.00: QD1 LEU 87 + HE2 LYS 85 OK 99 99 100 100 2.0-5.1 10065/4.8=68...(18) QD1 LEU 87 + HE3 LYS 85 OK 97 97 100 100 1.9-5.1 10065/4.8=68...(19) QD2 LEU 87 + HE3 LYS 85 OK 63 97 65 100 2.0-6.2 8904/5.8=47...(19) QD2 LEU 87 + HE2 LYS 85 OK 40 99 40 100 3.1-6.1 8904/5.8=47...(19) QD2 LEU 108 - HE2 LYS 93 far 0 93 0 - 8.7-11.0 QD2 LEU 108 - HE3 LYS 93 far 0 84 0 - 9.2-11.1 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 3.5-3.7 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 1 assignment used, quality = 0.00: HZ3 TRP 17 - HB2 GLN 25 far 0 77 0 - 6.5-17.9 Violated in 20 structures by 8.08 A. Peak 10055 from cnoeabs.peaks (-1.13, 0.71, 22.21 ppm; 3.75 A): 1 out of 1 assignment used, quality = 0.88: QG1 VAL 82 + QD2 LEU 87 OK 88 97 90 100 1.7-4.3 8810=84, 8883/2.1=64...(37) Violated in 2 structures by 0.05 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 3.3-3.9 8882/2.1=96, 11566=90...(38) QD2 LEU 132 + HG LEU 79 OK 51 51 100 100 3.5-3.9 ~11004=56, 10979=56...(18) QG2 VAL 82 - HG LEU 79 far 0 84 0 - 5.7-6.0 HG2 LYS 114 - HG LEU 79 far 0 57 0 - 9.5-11.9 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 1.9-2.6 2822=98, 9975/8931=43...(16) H GLU 37 - HA PHE 38 far 0 66 0 - 5.1-5.3 H LYS 36 - HA PHE 38 far 0 87 0 - 6.8-7.3 QD PHE 45 - HA GLU 120 far 0 52 0 - 7.6-8.3 QD PHE 45 - HA PHE 38 far 0 53 0 - 8.0-8.8 QD TYR 27 - HA PHE 38 far 0 87 0 - 9.1-10.0 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 4.2-4.2 4.2=100 Violated in 0 structures by 0.00 A. Peak 10060 from cnoeabs.peaks (4.23, 0.71, 25.72 ppm; 4.86 A increased from 4.57 A): 1 out of 1 assignment used, quality = 1.00: HA LYS 85 + QD1 LEU 87 OK 100 100 100 100 4.6-5.1 2.9/10065=89...(29) Violated in 2 structures by 0.02 A. Peak 10061 from cnoeabs.peaks (1.73, 0.71, 25.72 ppm; 4.46 A increased from 3.57 A): 1 out of 5 assignments used, quality = 0.98: HB3 GLU 81 + QD1 LEU 87 OK 98 99 100 99 3.2-4.6 11010/8882=72...(16) HB2 GLU 81 - QD1 LEU 87 far 5 100 5 - 4.7-6.0 HG3 ARG 89 - QD1 LEU 87 far 0 98 0 - 6.0-9.1 HB ILE 83 - QD1 LEU 87 far 0 85 0 - 7.0-8.0 HB3 ARG 109 - QD1 LEU 87 far 0 96 0 - 9.4-11.3 Violated in 3 structures by 0.01 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 3.3-4.0 11029/8883=67...(23) 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 4 assignments used, quality = 1.00: HG13 ILE 91 + HA TRP 88 OK 100 100 100 100 2.6-3.1 8989=100, 1.8/10067=80...(16) HB2 LEU 116 - HA GLU 120 far 0 85 0 - 6.3-7.2 HG2 ARG 35 - HA PHE 38 far 0 57 0 - 7.2-7.9 QG2 VAL 53 - HA PHE 38 far 0 85 0 - 8.7-9.9 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 2.5-3.5 10039=99, 10024/2.8=81...(28) HB3 LEU 116 - HZ2 TRP 88 far 0 97 0 - 9.1-9.9 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 2 assignments used, quality = 1.00: H LYS 93 + HA ARG 89 OK 100 100 100 100 4.0-4.4 7079=98, 3.2/7064=72...(9) H LEU 97 - HA ARG 89 far 0 57 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 10069 from cnoeabs.peaks (7.55, 4.29, 59.11 ppm; 4.98 A): 2 out of 4 assignments used, quality = 0.87: H ILE 91 + HA ARG 89 OK 76 76 100 100 4.4-4.6 7029/3.5=77, 3.5/7064=77...(11) H TRP 88 + HA ARG 89 OK 44 90 80 61 5.2-5.4 7024/3.5=52, 8934/3.0=16 H LEU 95 - HA ARG 89 far 0 92 0 - 7.8-8.3 H LYS 86 - HA ARG 89 far 0 100 0 - 9.5-10.0 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 97 100 100 97 2.0-3.6 10276/1.8=47, ~10276=30...(15) HE3 LYS 76 + HB2 GLU 90 OK 96 98 100 98 2.0-4.8 10276/1.8=40, ~10276=35...(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 8 assignments used, quality = 0.99: HE3 LYS 76 + HG2 GLU 90 OK 76 100 80 95 2.0-6.1 10210/1.8=29...(14) HE2 LYS 76 + HG3 GLU 90 OK 68 70 100 97 2.2-3.6 10210=33, 10276/3.0=32...(17) HE3 LYS 76 + HG3 GLU 90 OK 64 73 90 98 2.0-4.5 8900/8899=32, 10210=31...(17) HE2 LYS 76 + HG2 GLU 90 OK 56 99 60 95 2.4-4.7 10276/3.0=32...(14) HE2 LYS 76 - HG3 GLU 75 poor 19 37 65 78 3.8-5.8 3.9/11553=29...(10) HE3 LYS 76 - HG3 GLU 75 far 0 38 0 - 4.7-6.7 HB3 ASP 137 - HG3 GLU 142 far 0 56 0 - 8.3-11.0 HB3 ASN 84 - HG3 GLU 142 far 0 64 0 - 9.8-13.8 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 3.7-4.4 8898=84, 8899/3.0=58...(23) QD1 LEU 87 + HB2 GLU 90 OK 87 97 90 100 3.8-5.3 2.1/8898=68, 8893/3.0=51...(22) QD1 LEU 108 - HB2 GLU 90 far 0 63 0 - 6.4-7.1 QD2 LEU 108 - HB2 GLU 90 far 0 96 0 - 7.3-8.7 Violated in 0 structures by 0.00 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 2.3-4.1 2986/2923=81...(14) 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 2.4-3.4 8993/2.1=87, 8998/3.2=86...(17) 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 4.0-4.5 2.4/8999=87...(8) Violated in 0 structures by 0.00 A. Peak 10081 from cnoeabs.peaks (7.63, 0.93, 18.02 ppm; 5.40 A increased from 4.80 A): 1 out of 4 assignments used, quality = 1.00: H LYS 93 + QG2 ILE 91 OK 100 100 100 100 5.3-5.4 3.2/7070=91...(12) H LEU 97 - QG2 ILE 91 far 0 71 0 - 6.7-7.1 H VAL 82 - QG2 ILE 91 far 0 100 0 - 6.9-7.3 H LEU 66 - QG2 ILE 91 far 0 96 0 - 7.5-7.9 Violated in 0 structures by 0.00 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 4.6-4.9 9001/2963=81, 9048=65...(11) H THR 110 - QG2 ILE 91 far 0 83 0 - 8.3-8.7 Violated in 0 structures by 0.00 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 2.3-2.7 8996/2989=86...(26) H ALA 104 - QG2 ILE 91 far 0 99 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 10084 from cnoeabs.peaks (7.76, 2.39, 35.83 ppm; 5.39 A increased from 5.07 A): 1 out of 1 assignment used, quality = 1.00: H GLU 90 + HB ILE 91 OK 100 100 100 100 5.0-5.3 7048/7055=97...(18) Violated in 0 structures by 0.00 A. Peak 10086 from cnoeabs.peaks (7.22, 1.15, 22.16 ppm; 4.90 A): 1 out of 3 assignments used, quality = 0.88: HE3 TRP 88 + QG2 THR 92 OK 88 89 100 99 3.8-4.2 9004/7076=70...(12) HE3 TRP 17 - QG2 THR 18 lone 4 40 50 20 2.0-7.9 4.8/10857=18, 4781=2 QD TYR 27 - QG2 THR 18 far 0 32 0 - 8.8-17.4 Violated in 0 structures by 0.00 A. Peak 10087 from cnoeabs.peaks (7.80, 1.15, 22.16 ppm; 5.71 A increased from 4.81 A): 1 out of 4 assignments used, quality = 0.98: H GLY 94 + QG2 THR 92 OK 98 98 100 100 5.4-5.6 3.2/7086=92...(12) H LEU 26 - QG2 THR 18 far 0 24 0 - 6.6-16.4 H THR 110 - QG2 THR 92 far 0 83 0 - 7.9-8.4 H TYR 27 - QG2 THR 18 far 0 31 0 - 8.0-18.0 Violated in 0 structures by 0.00 A. Peak 10088 from cnoeabs.peaks (7.53, 4.24, 67.71 ppm; 5.54 A): 1 out of 3 assignments used, quality = 0.98: H LEU 95 + HB THR 92 OK 98 98 100 100 4.9-5.0 3.9/9022=62, 9003/3.0=54...(11) H ILE 91 - HB THR 92 far 0 100 0 - 6.2-6.3 H TRP 88 - HB THR 92 far 0 99 0 - 8.8-9.0 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 3.0-3.4 11692=99, 7130/9085=61...(16) Violated in 0 structures by 0.00 A. Peak 10092 from cnoeabs.peaks (8.68, 1.84, 32.09 ppm; 5.73 A increased from 4.58 A): 1 out of 2 assignments used, quality = 1.00: H THR 92 + HB2 LYS 93 OK 100 100 100 100 5.3-5.5 3.2/7088=99, 9014/1.8=96...(12) H THR 92 - HB3 LYS 76 far 0 73 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 10093 from cnoeabs.peaks (8.69, 1.89, 32.09 ppm; 4.86 A increased from 4.32 A): 1 out of 2 assignments used, quality = 0.93: H THR 92 + HB3 LYS 93 OK 93 93 100 100 4.5-4.8 3.2/7089=93, 9014=72...(13) H VAL 53 - HB3 LYS 48 far 0 68 0 - 8.9-10.0 Violated in 0 structures by 0.00 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 4.2-4.5 7096/3.6=92...(16) 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 6 assignments used, quality = 0.00: HG3 ARG 89 - QG2 THR 92 far 0 100 0 - 4.9-6.6 HB3 LEU 95 - QG2 THR 92 far 0 89 0 - 5.0-5.1 HB ILE 58 - QG2 THR 18 far 0 29 0 - 7.0-13.7 HB3 ARG 109 - QG2 THR 92 far 0 100 0 - 7.6-8.4 HD2 LYS 86 - QG2 THR 92 far 0 85 0 - 9.6-11.4 HG LEU 66 - QG2 THR 92 far 0 100 0 - 9.6-11.1 Violated in 20 structures by 1.22 A. Peak 10097 from cnoeabs.peaks (1.98, 1.15, 22.16 ppm; 3.87 A): 1 out of 6 assignments used, quality = 0.99: QE MET 59 + QG2 THR 92 OK 99 99 100 99 2.0-3.8 9200/9197=74...(14) HB VAL 63 - QG2 THR 18 far 0 39 0 - 5.2-13.7 HB2 GLN 111 - QG2 THR 92 far 0 93 0 - 6.8-7.5 HB3 GLU 90 - QG2 THR 92 far 0 78 0 - 7.4-7.7 QE MET 11 - QG2 THR 18 far 0 29 0 - 7.6-12.7 HB2 LYS 61 - QG2 THR 18 far 0 22 0 - 9.3-15.4 Violated in 0 structures by 0.00 A. Peak 10098 from cnoeabs.peaks (3.84, 1.15, 22.16 ppm; 5.60 A): 1 out of 5 assignments used, quality = 1.00: HA ALA 104 + QG2 THR 92 OK 100 100 100 100 4.0-4.3 9194=100, 2.1/9197=99...(14) HB2 SER 100 - QG2 THR 92 far 0 97 0 - 7.3-8.5 HA LEU 66 - QG2 THR 92 far 0 87 0 - 8.3-8.6 HA LEU 72 - QG2 THR 92 far 0 99 0 - 9.1-9.3 HA MET 68 - QG2 THR 92 far 0 100 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 10099 from cnoeabs.peaks (1.27, 1.15, 22.16 ppm; 2.70 A increased from 2.54 A): 2 out of 7 assignments used, quality = 1.00: HB3 LEU 97 + QG2 THR 92 OK 97 98 100 99 2.1-3.0 3226/9130=37, 10105=36...(34) QB ALA 104 + QG2 THR 92 OK 90 92 100 98 2.4-2.6 9197=84, 10405/10097=26...(14) HG13 ILE 58 - QG2 THR 18 far 0 24 0 - 5.0-11.7 QG2 THR 99 - QG2 THR 92 far 0 99 0 - 5.1-5.8 HG12 ILE 58 - QG2 THR 18 far 0 29 0 - 5.6-12.5 QG2 THR 102 - QG2 THR 92 far 0 100 0 - 7.4-8.6 HG3 LYS 61 - QG2 THR 92 far 0 99 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 10100 from cnoeabs.peaks (1.42, 1.15, 22.16 ppm; 3.67 A): 0 out of 3 assignments used, quality = 0.00: HG12 ILE 91 - QG2 THR 92 far 0 99 0 - 4.9-5.2 HG3 LYS 93 - QG2 THR 92 far 0 100 0 - 7.6-7.8 HG2 LYS 24 - QG2 THR 18 far 0 38 0 - 7.6-18.0 Violated in 20 structures by 1.30 A. Peak 10101 from cnoeabs.peaks (1.27, 4.24, 67.71 ppm; 4.05 A): 2 out of 4 assignments used, quality = 0.98: HB3 LEU 97 + HB THR 92 OK 92 92 100 100 1.8-1.9 1.8/9021=71, 9106=71...(34) QB ALA 104 + HB THR 92 OK 78 98 80 100 4.1-4.4 9197/2.1=93...(14) QG2 THR 99 - HB THR 92 far 0 95 0 - 4.7-6.0 QG2 THR 102 - HB THR 92 far 0 100 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 10102 from cnoeabs.peaks (1.28, 3.65, 66.86 ppm; 4.55 A): 1 out of 4 assignments used, quality = 0.85: HB3 LEU 97 + HA THR 92 OK 85 85 100 100 3.0-3.5 3.2/9017=79...(37) QB ALA 104 - HA THR 92 far 0 100 0 - 5.3-5.6 QG2 THR 99 - HA THR 92 far 0 89 0 - 6.8-8.0 HG LEU 87 - HA THR 92 far 0 71 0 - 9.5-11.9 Violated in 0 structures by 0.00 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 3.7-3.8 7123/11692=75...(11) H ILE 91 - HA LYS 93 far 0 100 0 - 6.9-7.0 Violated in 0 structures by 0.00 A. Peak 10106 from cnoeabs.peaks (5.03, 1.84, 32.09 ppm; 6.08 A increased from 5.41 A): 1 out of 1 assignment used, quality = 0.98: HG1 THR 92 + HB2 LYS 93 OK 98 98 100 100 5.0-5.9 9010/7088=93...(5) Violated in 0 structures by 0.00 A. Peak 10107 from cnoeabs.peaks (7.81, 1.65, 28.90 ppm; 5.90 A increased from 4.97 A): 2 out of 4 assignments used, quality = 1.00: H GLY 94 + HD3 LYS 93 OK 100 100 100 100 5.6-6.2 7100/3.4=97, 3044/3.4=96...(23) HE22 GLN 133 + HG13 ILE 136 OK 60 67 90 100 5.2-6.3 10456/2.3=92, ~9665=88...(8) H SER 44 - HD2 LYS 48 far 11 75 15 - 6.1-8.7 H THR 110 - HG13 ILE 136 lone 3 86 45 8 6.0-7.1 7310/4235=7 Violated in 0 structures by 0.00 A. Peak 10108 from cnoeabs.peaks (7.81, 1.68, 28.90 ppm; 6.04 A increased from 5.68 A): 1 out of 3 assignments used, quality = 1.00: H GLY 94 + HD2 LYS 93 OK 100 100 100 100 5.2-5.7 7100/3069=98...(23) H SER 44 - HD2 LYS 48 poor 17 87 20 - 6.1-8.7 H SER 44 - HD3 LYS 48 far 10 99 10 - 6.1-8.2 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 100 100 100 100 2.6-3.2 8421=91, 8451/1.8=76...(10) HB3 LYS 93 + HA3 GLY 94 OK 58 97 60 100 5.6-5.8 7101/3.0=90, ~7100=75...(20) HB3 LEU 69 - HA3 GLY 94 far 0 100 0 - 8.4-9.0 HB3 ARG 89 - HA3 GLY 94 far 0 100 0 - 9.6-10.9 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 100 100 100 100 3.0-3.9 8424/9053=99...(9) HB3 LYS 93 + HA2 GLY 94 OK 97 97 100 100 5.4-5.5 7101/7108=94, ~7100=82...(19) HB3 ARG 89 - HA2 GLY 94 far 0 100 0 - 9.8-11.4 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 4.6-5.2 7121/3.5=76, 9087=72...(6) Violated in 0 structures by 0.00 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 4.1-5.0 10111/1.8=95...(11) Violated in 0 structures by 0.00 A. Peak 10114 from cnoeabs.peaks (4.19, 0.82, 26.88 ppm; 4.55 A): 2 out of 10 assignments used, quality = 0.99: HA PHE 43 + HG LEU 42 OK 99 99 100 100 2.9-3.3 8157/2.1=66, 2.8/6328=65...(16) HA LEU 64 + QD1 LEU 95 OK 49 76 100 65 3.1-3.6 9838/2.1=35...(6) HA LYS 93 - QD1 LEU 95 far 0 73 0 - 5.7-5.9 HA TRP 88 - QD1 LEU 95 far 0 73 0 - 6.4-7.1 HA PHE 45 - HG LEU 42 far 0 72 0 - 7.0-7.7 HA PHE 38 - HG LEU 42 far 0 69 0 - 7.2-7.6 HA PHE 67 - QD1 LEU 95 far 0 100 0 - 7.4-7.8 HA PHE 67 - HG LEU 42 far 0 100 0 - 7.5-8.4 HA ILE 101 - QD1 LEU 95 far 0 85 0 - 9.3-9.7 HG1 THR 74 - QD1 LEU 95 far 0 73 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 10115 from cnoeabs.peaks (2.52, 0.78, 22.75 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.88: HG3 MET 68 + QD2 LEU 95 OK 88 89 100 100 2.9-3.3 8427=82, 1.8/8428=72...(15) HG3 MET 68 - QD2 LEU 72 far 0 35 0 - 4.3-4.5 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 = 0.98: QD2 LEU 69 + QD1 LEU 95 OK 96 99 100 97 3.2-3.4 3.2/9073=41, 2.1/9074=38...(20) QD2 LEU 116 + HG LEU 42 OK 49 99 50 100 3.5-3.8 9391/2.1=71, 9392/2.1=70...(17) QD1 LEU 116 - QD1 LEU 95 far 0 93 0 - 5.3-5.7 QD1 LEU 116 - HG LEU 42 far 0 92 0 - 6.0-6.3 HB2 LEU 39 - HG LEU 42 far 0 74 0 - 6.6-7.6 QD2 LEU 116 - QD1 LEU 95 far 0 100 0 - 7.1-7.5 QD2 LEU 69 - HG LEU 42 far 0 99 0 - 8.6-9.0 QG2 THR 110 - QD1 LEU 95 far 0 60 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 10117 from cnoeabs.peaks (1.28, 0.82, 26.88 ppm; 4.29 A): 1 out of 8 assignments used, quality = 0.71: HB3 LEU 97 + QD1 LEU 95 OK 71 71 100 100 3.7-4.1 10102/9067=51...(29) QB ALA 104 - QD1 LEU 95 far 0 100 0 - 5.4-5.9 QG2 THR 99 - QD1 LEU 95 far 0 76 0 - 7.3-8.6 HG LEU 87 - QD1 LEU 95 far 0 85 0 - 9.3-11.5 QG2 THR 102 - QD1 LEU 95 far 0 93 0 - 9.6-11.2 HG12 ILE 58 - QD1 LEU 95 far 0 100 0 - 9.6-10.2 HG3 LYS 61 - QD1 LEU 95 far 0 76 0 - 9.8-11.8 HG2 LYS 61 - QD1 LEU 95 far 0 89 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 10118 from cnoeabs.peaks (7.65, 0.82, 26.88 ppm; 4.88 A): 2 out of 4 assignments used, quality = 1.00: H LEU 97 + QD1 LEU 95 OK 100 100 100 100 3.6-4.1 9098/7120=77...(14) H LYS 93 + QD1 LEU 95 OK 32 65 50 98 5.0-5.3 3.6/9067=80, 4.4/9074=42...(11) H LEU 66 - QD1 LEU 95 far 0 97 0 - 5.2-5.6 H LEU 66 - HG LEU 42 far 0 96 0 - 8.3-9.3 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 3.9-4.5 7129=100, 7127/2.1=99...(16) Violated in 0 structures by 0.00 A. Peak 10120 from cnoeabs.peaks (0.78, 3.11, 37.09 ppm; 6.54 A increased from 5.81 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 95 + HB3 ASN 96 OK 99 99 100 100 5.8-6.2 3152/10101=97...(10) QD2 LEU 72 - HB3 ASN 96 far 0 78 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 10121 from cnoeabs.peaks (0.77, 2.74, 37.09 ppm; 6.11 A increased from 5.43 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 95 + HB2 ASN 96 OK 100 100 100 100 5.9-6.2 7128/7131=92...(9) QD2 LEU 72 - HB2 ASN 96 far 0 96 0 - 7.6-8.2 QD1 LEU 72 - HB2 ASN 96 far 0 90 0 - 9.2-9.8 Violated in 1 structures by 0.01 A. Peak 10122 from cnoeabs.peaks (4.24, 3.11, 37.09 ppm; 4.61 A increased from 4.10 A): 1 out of 4 assignments used, quality = 0.60: HA LEU 95 + HB3 ASN 96 OK 60 60 100 100 4.4-4.6 10123/1.8=88...(11) HA LYS 93 - HB3 ASN 96 far 0 71 0 - 6.1-6.4 HB THR 92 - HB3 ASN 96 far 0 100 0 - 7.3-7.7 HB THR 99 - HB3 ASN 96 far 0 76 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 10123 from cnoeabs.peaks (4.25, 2.74, 37.09 ppm; 4.16 A): 1 out of 4 assignments used, quality = 0.61: HA LEU 95 + HB2 ASN 96 OK 61 65 95 98 4.1-4.5 10122/1.8=65...(10) HA LYS 93 - HB2 ASN 96 far 0 65 0 - 5.7-6.3 HB THR 92 - HB2 ASN 96 far 0 100 0 - 7.8-8.2 HB THR 99 - HB2 ASN 96 far 0 81 0 - 9.1-11.4 Violated in 4 structures by 0.02 A. Peak 10128 from cnoeabs.peaks (1.15, 1.60, 41.43 ppm; 3.78 A): 1 out of 6 assignments used, quality = 1.00: QG2 THR 92 + HB2 LEU 97 OK 100 100 100 100 2.9-3.4 10105/1.8=75...(36) QD1 LEU 69 - HB2 LEU 97 far 0 93 0 - 6.2-6.6 QD1 LEU 69 - HB2 LEU 79 far 0 64 0 - 7.6-8.0 HG LEU 64 - HB2 LEU 97 far 0 93 0 - 8.4-9.3 HG2 LYS 76 - HB2 LEU 79 far 0 67 0 - 9.2-9.9 HB2 LEU 72 - HB2 LEU 79 far 0 64 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 10129 from cnoeabs.peaks (1.17, 1.26, 41.43 ppm; 4.11 A): 1 out of 5 assignments used, quality = 0.97: QG2 THR 92 + HB3 LEU 97 OK 97 97 100 100 2.1-3.0 10104/1.8=82...(36) QD1 LEU 69 - HB3 LEU 97 far 0 100 0 - 5.6-6.2 HB3 LEU 108 - HB3 LEU 97 far 0 81 0 - 8.0-8.9 HG LEU 64 - HB3 LEU 97 far 0 65 0 - 8.7-9.7 HB2 LEU 72 - HB3 LEU 97 far 0 100 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 10130 from cnoeabs.peaks (2.00, 0.85, 22.50 ppm; 3.34 A): 1 out of 8 assignments used, quality = 0.28: QE MET 59 + QD1 LEU 64 OK 28 79 45 78 2.9-4.7 10409/2.1=42...(13) QE MET 59 - QD2 LEU 97 far 5 99 5 - 3.4-5.4 HB2 GLN 111 - QD1 LEU 64 far 0 82 0 - 4.2-4.8 HB VAL 63 - QD2 LEU 97 far 0 99 0 - 6.7-7.5 HB VAL 63 - QD1 LEU 64 far 0 80 0 - 6.9-7.2 HB2 GLN 111 - QD2 LEU 97 far 0 100 0 - 7.7-8.6 QE MET 11 - QD2 LEU 97 far 0 99 0 - 8.4-10.4 QE MET 113 - QD1 LEU 64 far 0 81 0 - 9.4-9.6 Violated in 18 structures by 0.57 A. Peak 10131 from cnoeabs.peaks (1.90, 0.85, 22.50 ppm; 3.49 A increased from 3.28 A): 2 out of 17 assignments used, quality = 0.87: HB2 MET 59 + QD2 LEU 97 OK 80 85 100 94 2.8-3.8 10109/2.1=58...(15) HB3 LEU 69 + QD1 LEU 64 OK 35 81 45 98 3.6-4.3 ~10625=33, 11377/2.1=33...(22) HB2 GLN 62 - QD2 LEU 97 poor 14 68 20 - 3.3-5.2 HB2 MET 59 - QD1 LEU 64 far 3 63 5 - 3.7-5.5 HB3 GLN 111 - QD1 LEU 64 far 0 82 0 - 4.4-5.2 HB ILE 101 - QD2 LEU 97 far 0 100 0 - 5.9-6.7 QE MET 68 - QD1 LEU 64 far 0 79 0 - 6.2-6.6 QE MET 68 - QD2 LEU 97 far 0 99 0 - 6.7-7.2 HB2 GLN 62 - QD1 LEU 64 far 0 49 0 - 7.1-8.8 HB3 LYS 93 - QD2 LEU 97 far 0 98 0 - 7.3-7.5 HB ILE 101 - QD1 LEU 64 far 0 82 0 - 7.7-9.2 HB3 GLN 111 - QD2 LEU 97 far 0 100 0 - 8.0-8.9 HB3 LEU 69 - QD2 LEU 97 far 0 100 0 - 8.0-8.5 HG2 PRO 12 - QD2 LEU 97 far 0 68 0 - 8.3-13.6 HB3 LYS 93 - QD1 LEU 64 far 0 78 0 - 9.0-9.5 HG3 PRO 12 - QD2 LEU 97 far 0 76 0 - 9.0-15.1 HB3 ARG 89 - QD2 LEU 97 far 0 100 0 - 9.3-10.4 Violated in 1 structures by 0.00 A. Peak 10132 from cnoeabs.peaks (1.88, 0.88, 26.03 ppm; 4.03 A): 0 out of 7 assignments used, quality = 0.00: HB ILE 101 - QD1 LEU 97 far 0 89 0 - 4.4-5.4 HG LEU 69 - QD1 LEU 97 far 0 73 0 - 5.8-6.2 HB3 GLN 111 - QD1 LEU 97 far 0 93 0 - 6.5-7.7 HB3 LYS 93 - QD1 LEU 97 far 0 99 0 - 6.5-7.3 HB3 LEU 69 - QD1 LEU 97 far 0 81 0 - 6.8-7.3 QE MET 68 - QD1 LEU 97 far 0 76 0 - 7.0-7.3 HB3 ARG 89 - QD1 LEU 97 far 0 90 0 - 7.6-9.0 Violated in 20 structures by 0.48 A. Peak 10133 from cnoeabs.peaks (8.08, 0.88, 26.03 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: H ASN 96 + QD1 LEU 97 OK 100 100 100 100 4.5-5.1 7125/2.1=100...(15) Violated in 0 structures by 0.00 A. Peak 10134 from cnoeabs.peaks (8.24, 0.88, 26.03 ppm; 6.80 A increased from 6.33 A): 0 out of 2 assignments used, quality = 0.00: H ALA 105 - QD1 LEU 97 lone 4 87 100 5 6.3-7.1 7248/9238=3 H THR 102 - QD1 LEU 97 far 0 99 0 - 7.6-8.3 Violated in 0 structures by 0.00 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 4.2-5.1 7076/9130=99...(18) Violated in 0 structures by 0.00 A. Peak 10137 from cnoeabs.peaks (7.54, 0.85, 22.50 ppm; 4.45 A): 1 out of 5 assignments used, quality = 1.00: H LEU 95 + QD2 LEU 97 OK 100 100 100 100 4.2-4.7 9098/7159=72...(14) H LEU 95 - QD1 LEU 64 far 0 82 0 - 5.6-5.9 H ILE 91 - QD1 LEU 64 far 0 78 0 - 7.7-8.1 H ILE 91 - QD2 LEU 97 far 0 98 0 - 8.4-8.7 H TRP 88 - QD1 LEU 64 far 0 82 0 - 9.6-10.7 Violated in 1 structures by 0.01 A. Peak 10138 from cnoeabs.peaks (8.08, 0.85, 22.50 ppm; 5.39 A): 1 out of 3 assignments used, quality = 1.00: H ASN 96 + QD2 LEU 97 OK 100 100 100 100 3.4-3.9 7125/2.1=100...(17) H ASN 96 - QD1 LEU 64 far 0 82 0 - 6.1-6.7 H ASP 16 - QD2 LEU 97 far 0 87 0 - 9.7-13.5 Violated in 0 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 = 1.00: H GLY 94 + HG LEU 97 OK 99 100 100 99 5.3-5.8 7110/10140=72...(12) H TYR 27 + HG LEU 26 OK 88 88 100 99 4.7-5.0 3.9/6083=85, 6091/3.0=50...(10) H LEU 26 + HG LEU 26 OK 81 81 100 100 2.5-3.4 5.3=100 H ARG 55 - HG LEU 26 far 0 55 0 - 9.3-10.6 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 2 assignments used, quality = 1.00: H LEU 95 + HG LEU 97 OK 100 100 100 100 3.5-3.8 10137/2.1=91...(18) H ILE 91 - HG LEU 97 far 0 95 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 10142 from cnoeabs.peaks (1.49, 2.06, 27.30 ppm; 4.17 A): 2 out of 2 assignments used, quality = 1.00: HG13 ILE 101 + HG3 PRO 98 OK 100 100 100 100 3.1-3.6 ~9180=64, ~9183=60...(30) HG13 ILE 101 + HG2 PRO 98 OK 87 87 100 100 1.9-2.3 1.8/9183=84, 2.1/9142=56...(28) 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 7 assignments used, quality = 0.90: HB2 LEU 97 + HG2 PRO 98 OK 84 84 100 100 3.8-4.6 9134/2.3=86, ~9108=68...(28) HB2 LEU 97 + HG3 PRO 98 OK 35 99 35 100 4.5-5.4 9134/2.3=86, ~9108=68...(30) HD3 LYS 61 - HG3 PRO 98 far 4 85 5 - 5.1-9.3 HD2 LYS 61 - HG3 PRO 98 far 4 85 5 - 5.2-8.5 HD2 LYS 61 - HG2 PRO 98 far 0 68 0 - 5.5-10.0 HD3 LYS 61 - HG2 PRO 98 far 0 68 0 - 5.7-9.8 HG LEU 108 - HG2 PRO 98 far 0 86 0 - 8.8-9.6 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 2.5-3.0 9167=75, 4.0/8305=57...(8) H GLN 62 - HB2 PRO 98 far 0 100 0 - 9.1-9.9 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 3.4-4.2 7191/9141=85...(8) Violated in 0 structures by 0.00 A. Peak 10147 from cnoeabs.peaks (8.29, 2.06, 27.30 ppm; 5.27 A increased from 4.96 A): 1 out of 2 assignments used, quality = 0.52: H THR 99 + HG2 PRO 98 OK 52 57 100 91 3.2-5.0 7163/2.3=59, 7162/3.8=53...(6) H THR 99 - HG3 PRO 98 poor 18 73 25 - 4.5-5.8 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 0 99 0 - 6.9-7.6 H THR 102 - HB THR 92 far 0 100 0 - 9.7-10.2 Violated in 20 structures by 1.80 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 4.1-4.6 4.4=100 H PHE 106 - HB THR 99 far 0 65 0 - 9.7-11.6 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 2 assignments used, quality = 1.00: H SER 100 + QG2 THR 99 OK 100 100 100 100 2.3-3.5 4.0=100 H PHE 106 - QG2 THR 99 far 0 65 0 - 9.1-10.6 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 3.4-3.7 10175=83, 7181/3.6=66...(7) 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 4.2-4.9 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; 6.65 A increased from 5.91 A): 1 out of 2 assignments used, quality = 0.97: H LYS 93 + QG2 THR 99 OK 97 98 100 99 5.2-6.4 3078/9154=83...(5) HD22 ASN 96 - QG2 THR 99 far 0 97 0 - 7.2-8.9 Violated in 0 structures by 0.00 A. Peak 10156 from cnoeabs.peaks (8.27, 3.83, 62.85 ppm; 6.57 A): 1 out of 2 assignments used, quality = 0.55: H THR 102 + HB2 SER 100 OK 55 60 100 92 5.7-6.7 4.6/7185=85, 4.3/9168=29...(4) H ALA 105 - HB2 SER 100 far 0 87 0 - 9.3-10.0 Violated in 2 structures by 0.01 A. Peak 10157 from cnoeabs.peaks (3.23, 1.26, 21.65 ppm; 6.44 A): 2 out of 2 assignments used, quality = 0.90: HD3 ARG 89 + QG2 THR 99 OK 71 100 100 71 3.5-6.2 5.5/8949=62, ~2891=11...(4) HD2 ARG 89 + QG2 THR 99 OK 66 90 100 73 3.7-6.1 5.5/8949=62, 2891/2.1=11...(6) Violated in 0 structures by 0.00 A. Peak 10158 from cnoeabs.peaks (2.92, 1.26, 21.65 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.94: HE3 LYS 93 + QG2 THR 99 OK 85 85 100 100 3.0-4.2 3.0/9154=100...(5) HE2 LYS 93 + QG2 THR 99 OK 60 60 100 100 4.3-5.8 3.0/9154=100...(5) Violated in 0 structures by 0.00 A. Peak 10159 from cnoeabs.peaks (3.99, 1.26, 21.65 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.62: HB3 SER 100 + QG2 THR 99 OK 62 71 100 88 3.2-3.9 1.8/10119=57...(5) HB THR 107 - QG2 THR 99 far 0 57 0 - 9.9-10.6 Violated in 1 structures by 0.01 A. Peak 10160 from cnoeabs.peaks (3.82, 1.26, 21.65 ppm; 4.39 A increased from 4.13 A): 1 out of 2 assignments used, quality = 0.92: HB2 SER 100 + QG2 THR 99 OK 92 92 100 100 4.1-4.6 1.8/10159=93...(6) HA ALA 104 - QG2 THR 99 far 0 73 0 - 7.8-8.5 Violated in 1 structures by 0.01 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: HB2 SER 100 - HA THR 99 far 0 100 0 - 5.3-6.3 HA ALA 104 - HA THR 99 far 0 100 0 - 5.9-6.6 HA3 GLY 50 - HA PRO 52 far 0 85 0 - 6.1-7.6 HD2 PRO 118 - HA PRO 52 far 0 94 0 - 9.0-10.2 Violated in 20 structures by 0.83 A. Peak 10162 from cnoeabs.peaks (1.16, 4.27, 68.69 ppm; 5.17 A increased from 4.59 A): 1 out of 2 assignments used, quality = 0.95: QG2 THR 92 + HB THR 99 OK 95 100 100 95 4.3-5.2 10120/3292=90...(7) QD1 LEU 69 - HB THR 99 far 0 97 0 - 8.4-9.8 Violated in 3 structures by 0.00 A. Peak 10163 from cnoeabs.peaks (1.15, 4.10, 62.91 ppm; 4.25 A): 1 out of 3 assignments used, quality = 0.67: QG2 THR 92 + HA THR 99 OK 67 100 100 67 3.1-4.1 10162/3292=49...(5) QD1 LEU 69 - HA THR 99 far 0 93 0 - 7.9-9.0 QD1 LEU 26 - HA PRO 52 far 0 59 0 - 9.1-10.0 Violated in 0 structures by 0.00 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 - 5.8-6.5 Violated in 20 structures by 2.94 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 3.9-4.5 4.5=100 HD22 ASN 84 - HB3 SER 138 far 0 80 0 - 7.1-7.6 HD22 ASN 84 - HB2 SER 138 far 0 80 0 - 7.7-8.3 H ILE 101 - HB2 SER 103 far 0 76 0 - 8.7-9.8 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 8 assignments used, quality = 0.66: HB2 PHE 106 + HB2 SER 103 OK 66 66 100 100 2.7-3.6 10219=83, 10146/1.8=79...(14) HB2 HIS 14 - HA VAL 63 far 3 60 5 - 4.8-12.0 HE3 LYS 93 - HB3 SER 100 far 0 68 0 - 7.7-9.6 HE2 LYS 61 - HA VAL 63 far 0 85 0 - 8.7-12.4 HE2 LYS 93 - HB3 SER 100 far 0 78 0 - 9.1-11.2 HE3 LYS 61 - HA VAL 63 far 0 85 0 - 9.4-12.7 HE2 LYS 61 - HB3 SER 100 far 0 60 0 - 9.5-14.9 HE3 LYS 61 - HB3 SER 100 far 0 60 0 - 9.6-14.7 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 6 assignments used, quality = 0.65: HB3 PHE 106 + HB2 SER 103 OK 65 65 100 100 2.0-2.5 10145/1.8=92...(12) HA ALA 105 - HB2 SER 103 far 0 51 0 - 6.8-7.3 HB3 ASN 96 - HA VAL 63 far 0 90 0 - 8.9-10.1 HD3 ARG 145 - HB2 SER 103 far 0 61 0 - 9.1-26.5 HB2 TRP 17 - HA VAL 63 far 0 65 0 - 9.2-13.8 HD2 ARG 145 - HB2 SER 103 far 0 60 0 - 9.2-26.0 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 2 assignments used, quality = 1.00: H LEU 97 + QD1 ILE 101 OK 100 100 100 100 4.7-5.2 2.9/9172=100...(10) H LYS 93 - QD1 ILE 101 far 7 71 10 - 6.4-6.6 Violated in 0 structures by 0.00 A. Peak 10172 from cnoeabs.peaks (8.25, 0.89, 13.44 ppm; 5.36 A increased from 4.77 A): 2 out of 2 assignments used, quality = 1.00: H THR 102 + QD1 ILE 101 OK 100 100 100 100 4.9-5.2 3343/3.1=89, 4.3/3362=88...(13) H ALA 105 + QD1 ILE 101 OK 46 99 50 94 5.4-6.0 9217/3.1=69...(5) Violated in 0 structures by 0.00 A. Peak 10173 from cnoeabs.peaks (8.25, 1.23, 26.96 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.99: H THR 102 + HG12 ILE 101 OK 99 99 100 100 3.9-5.0 3.6/3324=86...(7) H ALA 105 - HG12 ILE 101 far 0 100 0 - 7.5-8.1 H GLY 125 - HD3 LYS 123 far 0 50 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 10174 from cnoeabs.peaks (8.46, 1.23, 26.96 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.69: H LYS 123 + HD3 LYS 123 OK 69 69 100 100 3.9-4.4 7535=90, 4151/1.8=88...(23) Violated in 0 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 1.9-1.9 9199=100, 10181/2.1=53...(21) HB3 LEU 97 - HB ILE 101 far 0 81 0 - 5.2-6.3 QG2 THR 102 - HB ILE 101 far 0 97 0 - 5.3-6.6 QG2 THR 99 - HB ILE 101 far 0 85 0 - 5.7-6.8 HG3 LYS 61 - HB ILE 101 far 0 85 0 - 9.0-12.4 HG2 LYS 61 - HB ILE 101 far 0 95 0 - 9.1-11.2 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 = 0.81: QB ALA 60 + QD1 ILE 101 OK 81 83 100 98 1.8-2.5 8319=73, 9145/9175=27...(24) HG13 ILE 58 - QD1 ILE 101 far 0 63 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 10178 from cnoeabs.peaks (1.62, 0.89, 13.44 ppm; 3.43 A): 1 out of 7 assignments used, quality = 0.91: HB2 LEU 97 + QD1 ILE 101 OK 91 92 100 99 1.9-2.3 3.0/9172=51, 3201=43...(17) HG LEU 108 - QD1 ILE 101 far 0 95 0 - 4.7-5.3 HD2 LYS 61 - QD1 ILE 101 far 0 65 0 - 5.6-9.4 HD3 LYS 61 - QD1 ILE 101 far 0 65 0 - 6.1-8.9 HB3 LEU 64 - QD1 ILE 101 far 0 100 0 - 6.5-8.0 HD3 LYS 93 - QD1 ILE 101 far 0 57 0 - 7.0-8.3 HB2 PRO 57 - QD1 ILE 101 far 0 60 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 10179 from cnoeabs.peaks (1.70, 0.89, 13.44 ppm; 4.64 A increased from 3.71 A): 1 out of 6 assignments used, quality = 0.83: HG LEU 97 + QD1 ILE 101 OK 83 85 100 98 4.1-4.6 3.0/10178=85...(7) HB3 LEU 95 - QD1 ILE 101 far 0 100 0 - 5.9-6.2 HD2 LYS 93 - QD1 ILE 101 far 0 71 0 - 6.8-8.8 HG3 ARG 89 - QD1 ILE 101 far 0 78 0 - 7.0-9.4 HB ILE 58 - QD1 ILE 101 far 0 100 0 - 7.7-8.9 HB3 ARG 109 - QD1 ILE 101 far 0 85 0 - 9.9-10.5 Violated in 0 structures by 0.00 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 1.9-2.3 9180/2.1=80, 9183/1.8=62...(28) HG3 PRO 98 + HG13 ILE 101 OK 78 78 100 100 3.1-3.6 ~9180=53, ~9183=49...(30) Violated in 0 structures by 0.00 A. Peak 10181 from cnoeabs.peaks (1.30, 0.88, 17.37 ppm; 2.93 A increased from 2.76 A): 1 out of 8 assignments used, quality = 0.91: QB ALA 104 + QG2 ILE 101 OK 91 92 100 99 2.0-3.1 2.1/9169=53, 9199/2.1=46...(23) QG2 THR 102 - QG2 ILE 101 far 6 63 10 - 2.8-4.5 HG12 ILE 58 - QG2 ILE 56 far 0 44 0 - 3.6-5.1 HG13 ILE 58 - QG2 ILE 56 far 0 47 0 - 4.6-6.3 HG12 ILE 58 - QG2 ILE 101 far 0 97 0 - 9.2-10.1 HG13 ILE 58 - QG2 ILE 101 far 0 99 0 - 9.7-10.4 QB ALA 104 - QG2 ILE 56 far 0 40 0 - 9.8-10.4 HG3 LYS 24 - QG2 ILE 56 far 0 46 0 - 9.8-10.8 Violated in 3 structures by 0.02 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 3.3-4.3 ~9180=74, ~9183=71...(28) Violated in 0 structures by 0.00 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 2.9-3.7 9175/2.1=99, 1.8/9171=83...(22) Violated in 0 structures by 0.00 A. Peak 10184 from cnoeabs.peaks (4.53, 1.90, 37.21 ppm; 5.39 A): 0 out of 3 assignments used, quality = 0.00: HA PRO 98 - HB ILE 101 far 0 90 0 - 5.9-8.0 HA LEU 97 - HB ILE 101 far 0 81 0 - 6.2-7.5 HA MET 59 - HB ILE 101 far 0 60 0 - 6.3-7.2 Violated in 9 structures by 0.14 A. Peak 10185 from cnoeabs.peaks (8.00, 4.21, 63.05 ppm; 5.83 A): 1 out of 1 assignment used, quality = 0.99: H ALA 104 + HA THR 102 OK 99 100 100 99 3.6-4.7 9193/9189=86...(6) Violated in 0 structures by 0.00 A. Peak 10186 from cnoeabs.peaks (4.46, 4.21, 63.05 ppm; 4.66 A increased from 3.92 A): 1 out of 1 assignment used, quality = 0.97: HA SER 103 + HA THR 102 OK 97 100 100 97 4.4-4.6 10187/3371=71, 10151=61...(8) Violated in 0 structures by 0.00 A. Peak 10187 from cnoeabs.peaks (4.47, 1.27, 22.25 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.83: HA SER 103 + QG2 THR 102 OK 83 100 90 92 3.5-4.9 10186/3371=60, 10509=58...(6) Violated in 4 structures by 0.05 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 3.3-5.5 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 4.4-4.6 7247/2.1=85...(13) H LEU 87 - QB ALA 104 far 0 78 0 - 9.0-9.5 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 4.2-4.4 7230/7227=80...(11) H LEU 97 - QB ALA 104 far 0 65 0 - 6.6-7.3 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 2.9-3.6 7188/9199=97...(9) 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 5.5-5.5 6664/2.9=93, 6681/3.6=78...(13) QE PHE 106 - HA ALA 104 far 0 100 0 - 8.8-9.2 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 3.5-3.9 3.6/3414=86, 4.4/9219=84...(12) H GLN 111 - HA ALA 105 far 0 60 0 - 8.1-8.5 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 4 assignments used, quality = 1.00: QE MET 59 + HA ALA 104 OK 100 100 100 100 1.9-3.1 10402=98, 10405/2.1=84...(14) HB2 GLN 111 - HA ALA 104 far 0 99 0 - 7.7-8.1 HB2 LYS 34 - HA MET 68 far 0 48 0 - 9.0-9.6 HB3 GLU 75 - HA MET 68 far 0 74 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 10198 from cnoeabs.peaks (1.49, 1.28, 18.55 ppm; 4.11 A increased from 3.46 A): 1 out of 3 assignments used, quality = 1.00: HG13 ILE 101 + QB ALA 104 OK 100 100 100 100 3.9-4.2 3.0/9199=76...(18) HG3 LYS 86 - QB ALA 104 far 0 83 0 - 9.0-11.2 HG3 PRO 57 - QB ALA 104 far 0 57 0 - 9.1-9.9 Violated in 3 structures by 0.00 A. Peak 10199 from cnoeabs.peaks (0.88, 3.84, 54.97 ppm; 3.43 A): 2 out of 7 assignments used, quality = 1.00: QG2 ILE 101 + HA ALA 104 OK 100 100 100 100 2.1-2.9 9169=100, 10181/2.1=78...(24) QD1 ILE 101 + HA ALA 104 OK 55 100 55 100 3.3-4.0 3.1/9169=53...(21) QD1 LEU 97 - HA ALA 104 far 0 100 0 - 4.4-5.5 QD1 LEU 64 - HA MET 68 far 0 59 0 - 6.2-6.9 QD1 LEU 64 - HA ALA 104 far 0 76 0 - 6.6-7.8 QD1 LEU 97 - HA MET 68 far 0 86 0 - 8.3-8.7 QG2 ILE 56 - HA MET 68 far 0 71 0 - 9.9-10.7 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 10 assignments used, quality = 0.99: QD2 LEU 72 + HA MET 68 OK 84 85 100 99 3.1-3.3 8424/1992=73...(13) QD2 LEU 95 + HA MET 68 OK 79 80 100 99 3.7-3.8 8466/3.6=51, 8427/3.7=49...(20) QD1 LEU 108 + HA ALA 104 OK 57 83 70 99 3.5-4.2 10172/2.1=57, ~9201=38...(13) QD1 LEU 72 - HA MET 68 far 0 82 0 - 5.7-5.9 QG2 VAL 73 - HA MET 68 far 0 80 0 - 6.8-6.9 QG2 THR 74 - HA MET 68 far 0 71 0 - 7.3-7.5 QD2 LEU 95 - HA ALA 104 far 0 97 0 - 9.0-9.7 QG2 VAL 73 - HA ALA 104 far 0 97 0 - 9.3-9.8 QD1 LEU 79 - HA ALA 104 far 0 92 0 - 9.6-10.0 QD1 LEU 108 - HA MET 68 far 0 65 0 - 9.7-9.9 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 4.2-4.7 3.0/9197=95, ~10084=46...(9) Violated in 0 structures by 0.00 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 1.9-2.4 9211/2.1=95, ~8927=66...(14) HD3 ARG 109 - HA ALA 105 far 0 100 0 - 8.0-9.0 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 4.6-4.7 6722/6719=98...(15) HD1 TRP 88 - HA ALA 104 far 0 100 0 - 7.7-8.3 HE22 GLN 25 - HA MET 68 far 0 76 0 - 9.7-11.9 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 3.0-3.6 9210/2.1=99, ~8922=70...(8) H TRP 88 + HA ALA 105 OK 59 60 100 99 4.9-5.1 4.0/10202=68, ~9215=59...(8) H ILE 91 - HA ALA 105 far 0 78 0 - 6.8-7.3 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 4.0-4.3 7280=91, 4.4/3414=86...(13) 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 4.0-4.4 9914/9219=95...(13) Violated in 0 structures by 0.00 A. Peak 10207 from cnoeabs.peaks (7.35, 1.12, 17.85 ppm; 5.16 A increased from 4.86 A): 1 out of 1 assignment used, quality = 1.00: H ARG 109 + QB ALA 105 OK 100 100 100 100 4.7-4.9 7296/2.1=83...(6) Violated in 0 structures by 0.00 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 4.8-5.1 4.2/9211=76...(10) Violated in 4 structures by 0.01 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 4.5-5.0 2.5/9228=93...(7) Violated in 0 structures by 0.00 A. Peak 10210 from cnoeabs.peaks (8.00, 1.12, 17.85 ppm; 5.19 A): 1 out of 4 assignments used, quality = 1.00: H ALA 104 + QB ALA 105 OK 100 100 100 100 4.3-4.6 2.9/9222=93...(9) H ARG 140 - QB ALA 105 far 0 99 0 - 7.9-9.5 H ARG 144 - QB ALA 105 far 0 60 0 - 9.2-14.3 H ARG 145 - QB ALA 105 far 0 99 0 - 9.2-17.8 Violated in 0 structures by 0.00 A. Peak 10211 from cnoeabs.peaks (8.15, 1.12, 17.85 ppm; 4.70 A increased from 4.42 A): 1 out of 2 assignments used, quality = 1.00: H THR 107 + QB ALA 105 OK 100 100 100 100 4.3-4.6 7244/7237=93...(17) H SER 138 - QB ALA 105 far 0 100 0 - 10.0-11.6 Violated in 0 structures by 0.00 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 3.6-4.1 8922=91, 2.6/9210=91...(13) Violated in 0 structures by 0.00 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 4.7-5.0 4.7=100 QG2 THR 92 - HB3 PHE 106 far 0 65 0 - 7.9-8.1 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 2 assignments used, quality = 1.00: HB2 SER 103 + HB3 PHE 106 OK 97 97 100 100 2.0-2.5 10170=99, 1.8/10145=98...(12) HB THR 107 + HB3 PHE 106 OK 96 100 100 97 4.8-5.1 3454/3445=80...(4) Violated in 0 structures by 0.00 A. Peak 10219 from cnoeabs.peaks (4.03, 2.95, 38.76 ppm; 4.98 A): 1 out of 5 assignments used, quality = 0.90: HB2 SER 103 + HB2 PHE 106 OK 90 90 100 100 2.7-3.6 10169=100, 1.8/10146=86...(14) HA GLN 25 - HB3 TYR 27 far 0 56 0 - 5.9-6.6 HB THR 107 - HB2 PHE 106 far 0 97 0 - 5.9-6.3 HA GLN 25 - HB3 PHE 67 far 0 65 0 - 8.8-10.0 HA GLU 37 - HB3 TYR 27 far 0 64 0 - 9.0-10.5 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 = 0.86: HG2 GLN 111 + HA LEU 108 OK 86 89 100 97 4.3-4.7 3.0/3474=69, 3.0/3473=40...(7) HB VAL 73 - HA LEU 108 far 0 99 0 - 8.8-9.1 Violated in 0 structures by 0.00 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 2.5-3.0 1.8/9254=95...(16) Violated in 0 structures by 0.00 A. Peak 10223 from cnoeabs.peaks (0.60, 3.72, 57.78 ppm; 6.21 A increased from 5.23 A): 1 out of 4 assignments used, quality = 0.74: QD1 LEU 66 + HA LEU 108 OK 74 76 100 97 5.7-6.2 8478/10224=95...(6) QD2 LEU 79 - HA LEU 108 far 0 83 0 - 7.1-7.6 QD1 LEU 132 - HA LEU 108 far 0 96 0 - 9.0-9.7 QG2 ILE 58 - HA LEU 108 far 0 81 0 - 10.0-10.2 Violated in 1 structures by 0.00 A. Peak 10224 from cnoeabs.peaks (1.01, 3.72, 57.78 ppm; 4.42 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 69 + HA LEU 108 OK 100 100 100 100 2.9-3.3 8477/3502=83...(15) QD1 LEU 116 - HA LEU 108 far 0 87 0 - 6.2-6.8 QG2 THR 110 - HA LEU 108 far 0 71 0 - 6.6-6.8 QD2 LEU 116 - HA LEU 108 far 0 100 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 10225 from cnoeabs.peaks (7.34, 0.73, 23.80 ppm; 4.87 A increased from 4.58 A): 1 out of 1 assignment used, quality = 1.00: H ARG 109 + QD2 LEU 108 OK 100 100 100 100 4.7-4.8 7290/2.1=90...(8) Violated in 0 structures by 0.00 A. Peak 10226 from cnoeabs.peaks (7.21, 0.73, 23.80 ppm; 4.17 A): 1 out of 1 assignment used, quality = 0.99: HE3 TRP 88 + QD2 LEU 108 OK 99 99 100 100 3.2-3.6 9914/2.1=69, ~9916=42...(22) Violated in 0 structures by 0.00 A. Peak 10227 from cnoeabs.peaks (8.27, 0.76, 26.47 ppm; 4.93 A): 1 out of 5 assignments used, quality = 0.70: H ALA 105 + QD1 LEU 108 OK 70 70 100 100 3.4-3.6 2.9/9221=85, 3.7/9196=79...(20) H VAL 71 - QD1 LEU 72 far 0 76 0 - 6.1-6.2 H THR 102 - QD1 LEU 108 far 0 45 0 - 8.2-8.6 H LEU 64 - QD1 LEU 108 far 0 75 0 - 9.0-9.4 H VAL 71 - QD1 LEU 108 far 0 61 0 - 9.6-10.0 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 = 0.96: QD PHE 45 + HG3 ARG 49 OK 86 91 95 99 4.7-6.5 ~9828=54, ~10666=52...(12) HE3 TRP 88 + HG LEU 108 OK 71 71 100 100 4.5-5.0 9914/2.1=98...(14) 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 3.0-4.4 4.1/10230=72...(13) HG1 THR 92 - QD1 LEU 72 far 0 98 0 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 10230 from cnoeabs.peaks (3.65, 0.76, 26.47 ppm; 3.89 A increased from 3.28 A): 1 out of 5 assignments used, quality = 0.87: HA THR 92 + QD1 LEU 108 OK 87 88 100 99 3.5-3.8 2.9/9012=55...(15) HA2 GLY 94 - QD1 LEU 72 far 14 97 15 - 4.1-4.7 HA ILE 83 - QD1 LEU 108 far 0 72 0 - 6.4-7.2 HA THR 92 - QD1 LEU 72 far 0 100 0 - 6.9-7.2 HA2 GLY 94 - QD1 LEU 108 far 0 82 0 - 8.6-8.9 Violated in 0 structures by 0.00 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 2.5-2.9 9196=96, 9201/2.1=51...(16) HG LEU 87 - QD1 LEU 72 far 0 84 0 - 5.7-8.2 HG12 ILE 83 - QD1 LEU 108 far 0 93 0 - 6.2-7.4 HG LEU 87 - QD1 LEU 108 far 0 97 0 - 6.8-8.1 QG2 THR 102 - QD1 LEU 108 far 0 76 0 - 7.6-8.6 HG LEU 79 - QD1 LEU 108 far 0 89 0 - 8.4-8.9 QB ALA 104 - QD1 LEU 72 far 0 84 0 - 9.5-9.9 Violated in 0 structures by 0.00 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 99 100 100 99 2.6-4.0 9200/9196=71...(17) HB3 GLU 75 + QD1 LEU 72 OK 72 80 90 100 4.2-4.3 1.8/8630=75, 8637=68...(19) HB3 GLU 90 + QD1 LEU 72 OK 38 75 100 50 3.2-4.3 8982/8541=19...(6) HB2 GLN 111 - QD1 LEU 108 far 0 99 0 - 6.1-6.5 HB3 GLU 90 - QD1 LEU 108 far 0 90 0 - 7.4-7.9 QE MET 113 - QD1 LEU 108 far 0 100 0 - 8.2-8.5 QE MET 59 - QD1 LEU 72 far 0 89 0 - 9.1-10.7 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 2.1-4.3 9267/3.0=81...(20) HZ2 TRP 88 + HB VAL 82 OK 58 58 100 100 4.0-4.4 8828/2.1=90...(17) HE21 GLN 133 - HB2 ARG 109 far 0 92 0 - 9.6-11.2 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 3 assignments used, quality = 1.00: HZ2 TRP 88 + HB3 ARG 109 OK 100 100 100 100 2.3-4.0 9267/3.0=90...(22) HZ2 TRP 88 - HB3 GLU 81 far 0 63 0 - 8.5-8.8 HZ2 TRP 88 - HB2 GLU 81 far 0 39 0 - 9.1-9.6 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 4 assignments used, quality = 1.00: HZ2 TRP 88 + HG3 ARG 109 OK 100 100 100 100 3.3-4.8 9267/3.9=69...(18) HZ2 TRP 88 + HG2 ARG 109 OK 72 72 100 100 2.5-4.1 9267/3.9=69...(21) HE21 GLN 133 - HG3 ARG 109 far 0 81 0 - 8.1-9.5 HE21 GLN 133 - HG2 ARG 109 far 0 52 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 10237 from cnoeabs.peaks (0.87, 3.30, 43.65 ppm; 4.66 A increased from 4.39 A): 1 out of 4 assignments used, quality = 0.87: QG2 ILE 136 + HD3 ARG 109 OK 87 97 90 100 3.3-5.1 10335/1.8=77...(22) QG2 ILE 83 - HD3 ARG 109 far 9 90 10 - 3.4-5.6 QG2 VAL 80 - HD3 ARG 109 far 0 78 0 - 6.2-7.7 QD1 LEU 64 - HD3 ARG 109 far 0 96 0 - 9.6-11.4 Violated in 3 structures by 0.05 A. Peak 10238 from cnoeabs.peaks (1.31, 3.30, 43.65 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.88: HG12 ILE 83 + HD3 ARG 109 OK 88 98 90 100 1.8-5.3 2.1/10009=91...(16) HG LEU 79 - HD3 ARG 109 poor 20 99 20 - 3.7-5.9 Violated in 3 structures by 0.04 A. Peak 10240 from cnoeabs.peaks (3.71, 1.03, 21.21 ppm; 4.64 A increased from 3.91 A): 1 out of 3 assignments used, quality = 1.00: HA THR 107 + QG2 THR 110 OK 100 100 100 100 4.4-4.7 9241=89, 3593/2.1=89...(6) HA LEU 108 - QG2 THR 110 far 0 99 0 - 6.6-6.8 HA ILE 136 - QG2 THR 110 far 0 99 0 - 7.7-8.9 Violated in 1 structures by 0.00 A. Peak 10241 from cnoeabs.peaks (8.11, 1.03, 21.21 ppm; 6.58 A): 1 out of 1 assignment used, quality = 0.97: H TYR 115 + QG2 THR 110 OK 97 99 100 98 6.3-6.6 4.6/9289=80...(4) Violated in 1 structures by 0.00 A. Peak 10242 from cnoeabs.peaks (6.88, 1.03, 21.21 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.93: HE21 GLN 111 + QG2 THR 110 OK 93 100 100 93 2.9-4.6 1.7/9294=80, 5.9/9293=31...(5) Violated in 1 structures by 0.01 A. Peak 10243 from cnoeabs.peaks (7.19, 4.64, 57.42 ppm; 3.49 A): 0 out of 0 assignments used, quality = 0.00: Peak 10244 from cnoeabs.peaks (0.77, 3.25, 38.88 ppm; 5.59 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 79 + HB2 TYR 112 OK 97 97 100 100 3.3-4.0 8719/2.7=93, ~8717=78...(16) QG2 VAL 73 + HB2 TYR 112 OK 92 92 100 100 3.8-4.0 8553/2.7=87, 8600/1.8=83...(9) QD1 LEU 108 - HB2 TYR 112 poor 12 73 75 21 5.6-5.9 ~9302=20 QD2 LEU 95 - HB2 TYR 112 far 0 99 0 - 6.8-7.5 QG2 THR 74 - HB2 TYR 112 far 0 95 0 - 7.8-8.1 QD1 ILE 136 - HB2 TYR 112 far 0 93 0 - 8.0-8.8 QD2 LEU 72 - HB2 TYR 112 far 0 98 0 - 9.2-9.5 QD1 LEU 72 - HB2 TYR 112 far 0 95 0 - 10.0-10.2 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 2.4-3.1 9381=94, 7433/7415=48...(14) H TYR 117 - HA TYR 112 far 0 87 0 - 5.5-6.5 Violated in 0 structures by 0.00 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 99 3.0-3.9 2.7/10257=64...(10) QE TYR 115 - HA MET 113 far 0 100 0 - 7.6-7.8 Violated in 0 structures by 0.00 A. Peak 10248 from cnoeabs.peaks (6.93, 1.99, 15.64 ppm; 5.72 A increased from 5.08 A): 1 out of 2 assignments used, quality = 0.99: QD TYR 112 + QE MET 113 OK 99 100 100 99 5.1-5.6 7381/3722=79...(5) HD21 ASN 139 - QE MET 113 far 0 87 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 10249 from cnoeabs.peaks (6.81, 1.99, 15.64 ppm; 5.94 A increased from 4.75 A): 2 out of 3 assignments used, quality = 1.00: HE21 GLN 133 + QE MET 113 OK 99 100 100 99 5.4-6.1 9664/10466=92...(3) HZ2 TRP 88 + QE MET 113 OK 95 97 100 99 5.5-5.8 10039/11045=71...(7) QE TYR 112 - QE MET 113 far 0 57 0 - 6.4-7.3 Violated in 0 structures by 0.00 A. Peak 10250 from cnoeabs.peaks (6.54, 1.99, 15.64 ppm; 5.52 A): 1 out of 2 assignments used, quality = 0.80: QE TYR 117 + QE MET 113 OK 80 81 100 100 4.8-5.3 2.2/9310=84...(6) HZ3 TRP 88 - QE MET 113 far 0 93 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 10251 from cnoeabs.peaks (8.43, 1.99, 15.64 ppm; 6.63 A increased from 5.59 A): 1 out of 1 assignment used, quality = 0.90: H ASP 137 + QE MET 113 OK 90 90 100 100 6.2-6.7 4.3/9332=97...(4) Violated in 1 structures by 0.00 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 - 7.0-7.5 Violated in 20 structures by 1.94 A. Peak 10255 from cnoeabs.peaks (0.78, 2.75, 32.48 ppm; 5.52 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 79 + HG3 MET 113 OK 100 100 100 100 3.8-4.7 2.1/8725=96, 8543=93...(24) QD1 ILE 136 + HG3 MET 113 OK 81 81 100 100 3.8-4.5 9331/3727=92...(15) QG1 VAL 80 - HG3 MET 113 far 0 85 0 - 7.2-7.7 QG2 VAL 73 - HG3 MET 113 far 0 78 0 - 7.6-8.3 QG2 THR 74 - HG3 MET 113 far 0 99 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 10256 from cnoeabs.peaks (3.23, 4.00, 60.14 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.93: HB3 TYR 117 + HA MET 113 OK 93 93 100 100 1.8-2.0 1.8/10257=85...(8) HB2 TYR 112 - HA MET 113 far 0 81 0 - 5.6-5.6 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 = 0.95: HB2 TYR 117 + HA MET 113 OK 95 96 100 99 3.5-3.7 1.8/10256=74...(7) Violated in 0 structures by 0.00 A. Peak 10258 from cnoeabs.peaks (7.30, 1.65, 33.25 ppm; 4.32 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 115 + HB2 LYS 114 OK 99 99 100 100 2.0-2.5 10260/1.8=80...(26) Violated in 0 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 2.4-2.7 2.2/10258=98...(29) QD TYR 117 - HB2 LYS 114 far 0 68 0 - 7.0-7.6 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 1 assignment used, quality = 1.00: QD TYR 115 + HB3 LYS 114 OK 100 100 100 100 2.8-3.9 10258/1.8=74, 4726=69...(28) 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 2.7-3.7 2.2/10260=83...(25) QD TYR 117 - HB3 LYS 114 far 0 100 0 - 6.7-7.6 QE PHE 45 - HB3 LYS 114 far 0 63 0 - 9.7-11.1 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 3.5-4.9 10260/2.9=81...(31) QE PHE 106 - HG2 LYS 114 far 0 81 0 - 8.3-10.7 Violated in 0 structures by 0.00 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 3.8-4.9 9358=73, 2.2/10262=72...(26) 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 4.6-5.3 10262/1.8=87...(35) QE PHE 106 - HG3 LYS 114 far 0 93 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 10265 from cnoeabs.peaks (7.16, 1.05, 24.49 ppm; 5.32 A increased from 5.00 A): 1 out of 3 assignments used, quality = 0.99: QE TYR 115 + HG3 LYS 114 OK 99 99 100 100 4.5-5.1 9358/1.8=86, 9353/2.9=82...(25) QD TYR 117 - HG3 LYS 114 far 4 85 5 - 5.6-7.0 QD PHE 106 - HG3 LYS 114 far 0 65 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 10266 from cnoeabs.peaks (8.12, 1.05, 24.49 ppm; 5.21 A increased from 4.63 A): 1 out of 1 assignment used, quality = 1.00: H TYR 115 + HG3 LYS 114 OK 100 100 100 100 4.5-5.4 7420/2.9=94...(11) Violated in 1 structures by 0.01 A. Peak 10267 from cnoeabs.peaks (4.64, 1.05, 24.49 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.95: HA GLN 111 + HG3 LYS 114 OK 95 100 95 100 3.6-5.4 3741/2.9=82, 3615/2.9=81...(13) HG1 THR 110 - HG3 LYS 114 far 0 100 0 - 6.3-7.6 Violated in 2 structures by 0.03 A. Peak 10268 from cnoeabs.peaks (7.33, 1.41, 29.25 ppm; 5.89 A increased from 5.23 A): 1 out of 2 assignments used, quality = 0.85: QD TYR 115 + HD2 LYS 114 OK 85 85 100 100 4.6-5.7 2.2/9342=97...(27) H ARG 109 - HD2 LYS 114 far 0 85 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 10270 from cnoeabs.peaks (7.83, 2.70, 40.90 ppm; 5.13 A): 1 out of 9 assignments used, quality = 0.96: H TRP 17 + HB3 ASP 16 OK 96 96 100 100 3.3-4.6 4.6=100 H ALA 135 - HB2 ASP 137 far 6 39 15 - 5.3-5.8 H TRP 17 - HB3 ASP 13 far 4 79 5 - 4.8-10.8 H TYR 119 - HB3 TYR 115 far 0 53 0 - 7.3-8.1 H ARG 55 - HB3 TYR 115 far 0 85 0 - 7.5-10.3 H ARG 55 - HB3 ASP 16 far 0 93 0 - 8.3-16.8 H LEU 26 - HB3 ASP 16 far 0 100 0 - 8.5-17.5 H SER 44 - HB3 TYR 115 far 0 90 0 - 8.5-11.4 H THR 110 - HB3 TYR 115 far 0 94 0 - 8.7-12.0 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 3.4-4.7 2.2/8139=93...(22) QE PHE 106 - HE3 LYS 114 far 0 63 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 10272 from cnoeabs.peaks (7.30, 2.76, 42.01 ppm; 5.20 A increased from 4.62 A): 1 out of 4 assignments used, quality = 1.00: QD TYR 115 + HE2 LYS 114 OK 100 100 100 100 3.4-5.2 2.2/8140=96...(20) H GLU 81 - HE3 LYS 76 far 0 54 0 - 8.7-11.5 QE PHE 106 - HE2 LYS 114 far 0 85 0 - 9.0-11.9 H ARG 35 - HB2 ASP 41 far 0 70 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 10274 from cnoeabs.peaks (7.32, 1.49, 29.25 ppm; 6.03 A): 1 out of 2 assignments used, quality = 0.93: QD TYR 115 + HD3 LYS 114 OK 93 93 100 100 4.1-6.0 2.2/9341=95...(28) H ARG 109 - HD3 LYS 114 far 0 73 0 - 7.6-11.0 Violated in 0 structures by 0.00 A. Peak 10275 from cnoeabs.peaks (2.26, 2.76, 42.01 ppm; 4.49 A): 5 out of 11 assignments used, quality = 1.00: HG3 GLU 90 + HE2 LYS 76 OK 95 97 100 98 2.2-3.6 10972/3.9=39...(18) HG3 GLU 90 + HE3 LYS 76 OK 95 96 100 99 2.0-4.5 10972/3.9=39...(18) HG2 GLU 90 + HE2 LYS 76 OK 86 89 100 96 2.4-4.7 3.0/10276=37...(15) HG2 GLU 90 + HE3 LYS 76 OK 72 88 85 96 2.0-6.1 3.0/10276=31...(15) HG3 GLU 75 + HE2 LYS 76 OK 31 55 65 87 3.8-5.8 9970/3.0=34, ~8635=23...(11) HG3 GLU 75 - HE3 LYS 76 far 3 54 5 - 4.7-6.7 HG2 GLU 37 - HB2 ASP 41 far 0 40 0 - 6.1-7.6 HG3 GLU 81 - HE3 LYS 76 far 0 59 0 - 6.7-9.9 HB3 MET 113 - HE2 LYS 114 far 0 97 0 - 7.3-9.3 HG2 MET 113 - HE2 LYS 114 far 0 98 0 - 8.2-9.2 HG3 GLU 81 - HE2 LYS 76 far 0 60 0 - 8.3-10.2 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 10 assignments used, quality = 0.96: HB3 GLU 90 + HE2 LYS 76 OK 86 91 100 94 2.2-4.2 11642=41, 1.8/10071=31...(14) HB3 GLU 90 + HE3 LYS 76 OK 73 91 85 95 2.6-5.4 11642/1.8=35, 11642=35...(14) HB3 GLU 37 - HB2 ASP 41 lone 4 62 50 12 4.0-5.0 3.0/3810=12 HB2 GLN 111 - HE2 LYS 114 far 0 100 0 - 4.8-8.7 HB2 GLU 37 - HB2 ASP 41 far 0 57 0 - 5.3-6.0 HB3 GLU 75 - HE2 LYS 76 far 0 81 0 - 5.9-7.4 HB3 GLU 75 - HE3 LYS 76 far 0 80 0 - 6.2-8.1 QE MET 113 - HE2 LYS 114 far 0 100 0 - 6.7-8.2 QE MET 59 - HE2 LYS 114 far 0 100 0 - 8.2-11.6 HG3 PRO 52 - HE2 LYS 114 far 0 99 0 - 9.0-13.1 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 3 assignments used, quality = 0.99: QE MET 46 + HA TYR 115 OK 99 99 100 100 1.8-1.9 10488=100, 10482/2.9=43...(15) HG2 MET 46 - HA TYR 115 far 0 70 0 - 5.1-5.5 HB3 PRO 118 - HA TYR 115 far 0 99 0 - 7.4-8.5 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 6.0-6.2 ~9377=76, ~10290=72...(25) HG3 LYS 114 + HA TYR 115 OK 91 91 100 100 6.4-6.6 2.9/10213=87, ~7422=84...(12) QG2 VAL 53 + HA TYR 115 OK 89 89 100 100 3.1-4.0 10492/10488=96...(12) QG2 THR 110 - HA TYR 115 far 0 98 0 - 8.3-8.6 Violated in 0 structures by 0.00 A. Peak 10279 from cnoeabs.peaks (0.51, 4.51, 60.60 ppm; 4.70 A increased from 4.18 A): 1 out of 1 assignment used, quality = 0.92: QD1 LEU 42 + HA TYR 115 OK 92 97 100 95 4.1-4.6 10701/10488=72...(8) Violated in 0 structures by 0.00 A. Peak 10280 from cnoeabs.peaks (4.33, 2.69, 41.04 ppm; 4.96 A increased from 4.41 A): 1 out of 6 assignments used, quality = 0.95: HA PRO 12 + HB3 ASP 13 OK 95 95 100 100 4.5-4.9 6003/6012=95...(4) HA PRO 12 - HB3 ASP 16 far 0 95 0 - 6.1-12.5 HA ILE 56 - HB3 ASP 16 far 0 84 0 - 6.4-15.2 HA ILE 56 - HB3 TYR 115 far 0 92 0 - 6.8-7.7 HA TYR 70 - HB3 TYR 115 far 0 100 0 - 8.0-10.1 HA ASP 65 - HB3 TYR 115 far 0 60 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 10281 from cnoeabs.peaks (1.49, 7.16, 118.50 ppm; 4.93 A increased from 4.39 A): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 114 + QE TYR 115 OK 100 100 100 100 3.2-5.0 9341=96, 1.8/9342=83...(24) HG3 PRO 57 + QE TYR 115 OK 57 57 100 100 4.3-5.0 1.8/9352=83...(8) Violated in 0 structures by 0.00 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 4.3-5.0 9884=99, 9848/2.2=89...(10) QD2 LEU 79 - QE TYR 115 far 0 90 0 - 8.3-8.8 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 3.9-4.5 7432=99, 7431/2.2=98...(19) 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 1.8-2.1 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 2 assignments used, quality = 1.00: H LEU 69 + QD1 LEU 116 OK 100 100 100 100 3.8-4.1 6703/9399=84...(13) H LEU 42 - QD1 LEU 116 far 0 100 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 10286 from cnoeabs.peaks (8.63, 1.01, 24.27 ppm; 5.71 A increased from 5.38 A): 2 out of 2 assignments used, quality = 1.00: H LEU 69 + QD2 LEU 116 OK 100 100 100 100 5.5-5.8 10221/2.1=88...(7) H LEU 42 + QD2 LEU 116 OK 55 100 55 100 5.8-6.1 6316/9392=90...(6) Violated in 0 structures by 0.00 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 2.7-3.3 9300/2.1=67...(16) HA MET 46 - QD1 LEU 116 far 0 100 0 - 9.9-10.4 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 2.9-3.6 1.8/9377=87...(25) HB3 PHE 67 - QD2 LEU 116 far 0 97 0 - 6.2-6.7 HD2 ARG 35 - QD2 LEU 116 far 0 60 0 - 7.1-11.7 Violated in 0 structures by 0.00 A. Peak 10291 from cnoeabs.peaks (3.90, 1.04, 44.17 ppm; 5.78 A): 1 out of 1 assignment used, quality = 0.96: HA TYR 112 + HB2 LEU 116 OK 96 96 100 100 2.8-3.5 10289/3.1=90...(16) 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 3.6-4.2 9372/2.1=94...(21) HD2 PRO 118 + QD2 LEU 116 OK 74 99 95 79 5.1-5.5 4.8/7454=40...(7) HA MET 68 - QD2 LEU 116 far 0 85 0 - 7.2-7.7 HA THR 110 - QD2 LEU 116 far 0 97 0 - 9.5-10.3 HA LEU 72 - QD2 LEU 116 far 0 68 0 - 9.6-10.1 HA GLN 47 - QD2 LEU 116 far 0 68 0 - 9.7-10.7 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 2 assignments used, quality = 1.00: HA TYR 112 + QD2 LEU 116 OK 100 100 100 100 4.5-5.0 10223/2.1=100...(17) HA MET 46 - QD2 LEU 116 far 0 92 0 - 7.5-8.0 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 82 83 100 99 1.9-2.2 9378/2.1=51...(23) HG LEU 69 + QD1 LEU 116 OK 70 71 100 99 3.4-3.7 2.1/10296=57...(26) HB3 GLN 111 - QD1 LEU 116 far 0 95 0 - 5.5-6.4 QE MET 68 - QD1 LEU 116 far 0 78 0 - 6.6-6.9 HG13 ILE 83 - QD1 LEU 116 far 0 60 0 - 9.0-9.6 HB3 LYS 76 - QD1 LEU 116 far 0 65 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 10296 from cnoeabs.peaks (1.17, 0.99, 27.97 ppm; 4.25 A increased from 3.78 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 69 + QD1 LEU 116 OK 100 100 100 100 4.1-4.3 8595/10227=55...(28) QD1 LEU 26 - QD1 LEU 116 far 0 97 0 - 5.3-6.0 HB2 LEU 72 - QD1 LEU 116 far 0 100 0 - 7.3-7.9 HB3 LEU 108 - QD1 LEU 116 far 0 87 0 - 7.4-7.9 QG2 THR 92 - QD1 LEU 116 far 0 93 0 - 7.6-8.1 HG2 LYS 76 - QD1 LEU 116 far 0 100 0 - 8.9-9.8 Violated in 2 structures by 0.00 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 3.5-3.8 2.1/9391=84, 2.1/9392=84...(17) QG2 THR 74 - QD2 LEU 116 far 0 89 0 - 5.4-6.0 QD1 LEU 79 - QD2 LEU 116 far 0 85 0 - 6.6-7.1 QD2 LEU 95 - QD2 LEU 116 far 0 76 0 - 6.8-7.2 QD1 LEU 95 - QD2 LEU 116 far 0 90 0 - 7.1-7.5 QD2 LEU 126 - QD2 LEU 116 far 0 97 0 - 8.9-10.2 Violated in 1 structures by 0.00 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 4.8-5.2 8716/2.7=98, 9981/4.5=85...(8) QD1 LEU 126 - HB2 TYR 117 far 0 97 0 - 9.1-10.3 QD2 LEU 64 - HB2 TYR 117 far 0 100 0 - 9.5-10.1 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 2 assignments used, quality = 0.99: QG2 VAL 80 + QE TYR 117 OK 99 99 100 100 4.4-4.6 8764=100, 9596/9571=88...(6) QG2 ILE 136 - QE TYR 117 far 0 91 0 - 7.8-8.3 Violated in 0 structures by 0.00 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 3.5-4.5 11550/2.3=68...(12) QD TYR 70 - HB3 PRO 118 far 0 65 0 - 9.7-12.1 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 3.9-4.2 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 3.8-4.7 2.2/9428=93, 3.8/9429=73...(9) 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 3.2-3.7 3.1/7505=83, 4.7/3988=65...(13) H LYS 48 - HA TYR 119 far 0 76 0 - 9.1-10.4 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 3.5-3.6 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 3.8-4.4 11026/2.1=90...(19) 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 3 assignments used, quality = 0.99: HA GLU 122 + HA TYR 119 OK 98 98 100 100 5.1-5.5 3.0/3988=93, 3.0/7505=92...(9) HA LYS 123 + HA TYR 119 OK 67 97 70 98 5.7-6.3 2.9/10307=80...(7) HA MET 113 - HA TYR 119 far 0 98 0 - 9.6-10.1 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 = 0.77: H LEU 126 + HA CYS 121 OK 77 99 100 77 3.3-4.4 3.6/10317=66...(5) Violated in 0 structures by 0.00 A. Peak 10314 from cnoeabs.peaks (8.23, 4.19, 63.76 ppm; 4.44 A increased from 3.95 A): 2 out of 2 assignments used, quality = 0.85: H ARG 124 + HA CYS 121 OK 75 92 100 82 4.1-4.4 10336/3.6=43...(5) H GLY 125 + HA CYS 121 OK 40 100 50 80 2.2-5.9 3.0/10317=63, 7571/10313=47 Violated in 0 structures by 0.00 A. Peak 10315 from cnoeabs.peaks (4.28, 2.87, 26.59 ppm; 4.90 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 118 + HB2 CYS 121 OK 100 100 100 100 2.5-4.4 9416=93, 9415/1.8=84 HA3 GLY 78 - HB2 CYS 121 far 0 100 0 - 7.5-9.9 Violated in 0 structures by 0.00 A. Peak 10316 from cnoeabs.peaks (4.27, 2.71, 26.59 ppm; 5.76 A): 1 out of 2 assignments used, quality = 0.98: HA PRO 118 + HB3 CYS 121 OK 98 98 100 100 3.2-5.2 9415=95, 9416/1.8=93...(4) HA3 GLY 78 - HB3 CYS 121 far 0 99 0 - 7.4-9.7 Violated in 0 structures by 0.00 A. Peak 10317 from cnoeabs.peaks (3.77, 4.19, 63.76 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.75: HA2 GLY 125 + HA CYS 121 OK 75 100 100 75 1.9-4.2 3.6/10313=51...(4) 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 3.7-4.5 2.2/10322=67...(15) QD PHE 106 - HB2 ARG 140 far 1 25 5 - 4.7-7.7 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 = 1.00: HZ PHE 45 + HB3 GLU 122 OK 100 100 100 100 3.3-4.7 2.2/10321=79...(15) Violated in 1 structures by 0.00 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 3.7-5.9 2.2/9444=92...(16) Violated in 2 structures by 0.01 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 3.0-5.9 2.2/9445=99...(18) 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 4.8-5.3 9452/3.0=88...(9) Violated in 0 structures by 0.00 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 4.8-4.9 4.8=100 H GLY 125 - HG2 LYS 123 far 0 100 0 - 7.5-8.9 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 2 assignments used, quality = 0.63: H ARG 124 + HG3 LYS 123 OK 63 63 100 100 3.7-4.1 4.8=100 H GLY 125 - HG3 LYS 123 lone 1 96 50 2 6.4-8.3 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 4.1-4.5 9452=99, 3.1/7533=98...(17) 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 2.3-4.8 9468/1.8=85, ~9469=84...(21) HB3 ARG 124 - HE3 LYS 123 far 0 85 0 - 8.2-8.9 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 = 0.44: QD PHE 45 + HE3 LYS 123 OK 44 68 100 65 4.0-5.3 10331/1.8=61, ~10138=9 Violated in 3 structures by 0.01 A. Peak 10331 from cnoeabs.peaks (7.21, 2.35, 41.80 ppm; 5.40 A increased from 4.80 A): 1 out of 1 assignment used, quality = 0.80: QD PHE 45 + HE2 LYS 123 OK 80 97 100 83 3.9-5.2 10330/1.8=69, 4758=27...(4) Violated in 0 structures by 0.00 A. Peak 10332 from cnoeabs.peaks (6.26, 1.23, 26.96 ppm; 5.82 A): 1 out of 2 assignments used, quality = 0.59: QE TYR 119 + HD3 LYS 123 OK 59 59 100 100 2.7-4.1 9462/3.0=93, 9461/3.0=92...(6) QE PHE 38 - HD3 LYS 123 far 0 68 0 - 6.7-8.7 Violated in 0 structures by 0.00 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 3.0-4.4 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 2.4-3.2 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; 5.74 A increased from 4.83 A): 1 out of 2 assignments used, quality = 0.63: H ARG 124 + HE3 LYS 123 OK 63 63 100 100 4.9-5.6 3.6/4103=79, 4.8/4188=79...(6) H GLY 125 - HE3 LYS 123 far 0 96 0 - 7.1-10.0 Violated in 0 structures by 0.00 A. Peak 10337 from cnoeabs.peaks (8.95, 4.15, 47.69 ppm; 5.56 A): 1 out of 1 assignment used, quality = 0.86: H SER 127 + HA3 GLY 125 OK 86 93 100 92 5.1-5.6 7580/3.6=86, 10351/3.0=40 Violated in 1 structures by 0.00 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 3.4-3.9 8569/9493=60...(13) Violated in 0 structures by 0.00 A. Peak 10339 from cnoeabs.peaks (0.43, 0.64, 24.26 ppm; 5.54 A increased from 4.43 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 82 + QD1 LEU 126 OK 99 99 100 100 5.3-5.5 8797/10249=91...(8) Violated in 0 structures by 0.00 A. Peak 10341 from cnoeabs.peaks (4.28, 0.64, 24.26 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: HA3 GLY 78 + QD1 LEU 126 OK 100 100 100 100 1.9-2.5 1.8/10256=72, 8711=62...(17) HA PRO 118 - QD1 LEU 126 far 0 100 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 10342 from cnoeabs.peaks (4.62, 0.64, 24.26 ppm; 4.81 A increased from 4.28 A): 1 out of 2 assignments used, quality = 1.00: HA ARG 124 + QD1 LEU 126 OK 100 100 100 100 4.4-4.8 3.0/9495=85, 10672=83...(18) HA PRO 129 - QD1 LEU 126 far 0 97 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 10343 from cnoeabs.peaks (4.62, 0.79, 22.01 ppm; 6.80 A): 3 out of 8 assignments used, quality = 1.00: HA ARG 124 + QD2 LEU 126 OK 100 100 100 100 4.5-4.9 10342/2.1=100, 10673=99...(18) HA ARG 124 + QG2 THR 74 OK 92 92 100 100 5.0-5.8 3.0/9481=99, 3.0/9476=87...(11) HA PRO 129 + QG1 VAL 80 OK 82 82 100 100 6.3-6.4 9992/2.1=95...(7) HG1 THR 110 - QD1 LEU 79 poor 10 40 25 - 6.3-7.9 HA GLN 111 - QD1 LEU 79 far 0 40 0 - 7.1-7.4 HA PRO 129 - QD1 LEU 79 far 0 47 0 - 8.0-8.3 HA LEU 87 - QD1 LEU 79 far 0 45 0 - 8.8-9.6 HA ASN 139 - QG1 VAL 80 far 0 55 0 - 9.1-9.7 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; 4.22 A increased from 3.75 A): 3 out of 8 assignments used, quality = 1.00: H GLY 78 + QD2 LEU 126 OK 99 99 100 100 3.4-4.2 8701/2.1=80, 3.0/8710=56...(24) H GLY 78 + QG2 THR 74 OK 89 89 100 100 4.2-4.5 8692/3.2=73, 8693/2.1=53...(15) H ASN 128 + QG1 VAL 80 OK 49 55 95 93 4.3-4.5 4.7/10266=40...(11) H GLY 78 - QD1 LEU 79 far 0 53 0 - 6.4-6.5 H GLY 78 - QG1 VAL 80 far 0 89 0 - 7.3-7.5 H ASN 128 - QD2 LEU 126 far 0 65 0 - 7.8-8.0 H ASN 128 - QD1 LEU 79 far 0 30 0 - 9.0-9.3 H ASN 128 - QG2 THR 74 far 0 55 0 - 9.6-10.1 Violated in 0 structures by 0.00 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 2.1-3.5 4.2=100 H SER 127 - HB3 LEU 79 lone 3 45 100 7 5.6-6.2 7587/2378=5 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 2.1-3.3 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 3.9-4.3 7586=100, 7587/2.1=100...(7) 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 3.4-3.9 7587=100, 7586/2.1=84...(7) 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 3.0-3.6 6850=79, 3.6/10253=75...(8) Violated in 0 structures by 0.00 A. Peak 10352 from cnoeabs.peaks (8.87, 3.84, 64.70 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: H ASN 84 - HB2 SER 127 far 0 78 0 - 8.0-8.5 Violated in 20 structures by 1.49 A. Peak 10353 from cnoeabs.peaks (8.20, 3.99, 64.70 ppm; 6.51 A): 1 out of 4 assignments used, quality = 0.85: H GLU 131 + HB3 SER 127 OK 85 85 100 100 4.9-5.1 10354/7597=98...(6) H GLY 125 - HB3 SER 127 far 0 68 0 - 7.6-9.7 H ILE 136 - HB3 SER 127 far 0 93 0 - 8.9-9.0 H ARG 124 - HB3 SER 127 far 0 97 0 - 9.9-10.6 Violated in 0 structures by 0.00 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 3.5-3.6 10539/1.8=85...(11) 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 2.5-2.7 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 2.1-2.3 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 4.3-4.4 10357/1.8=96...(11) 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 - 9.7-10.6 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 2.4-2.9 2.1/8747=100...(13) HB3 LEU 126 + HB2 SER 127 OK 77 90 100 86 3.4-4.9 7585/4.0=77, 10262/1.8=38 HB2 ARG 124 - HB2 SER 127 far 0 76 0 - 8.0-9.7 Violated in 0 structures by 0.00 A. Peak 10362 from cnoeabs.peaks (2.18, 5.26, 50.43 ppm; 4.82 A increased from 4.29 A): 1 out of 1 assignment used, quality = 1.00: HG2 PRO 129 + HA ASN 128 OK 100 100 100 100 4.5-4.6 9529=98, 2.3/4347=95...(34) Violated in 0 structures by 0.00 A. Peak 10363 from cnoeabs.peaks (0.81, 3.84, 64.70 ppm; 5.41 A): 1 out of 2 assignments used, quality = 0.85: QG1 VAL 80 + HB2 SER 127 OK 85 85 100 100 3.1-4.1 2.1/8747=100, ~9991=86...(15) QD2 LEU 126 - HB2 SER 127 far 7 71 10 - 5.7-6.3 Violated in 0 structures by 0.00 A. Peak 10364 from cnoeabs.peaks (0.81, 3.99, 64.70 ppm; 5.40 A): 1 out of 4 assignments used, quality = 0.98: QG1 VAL 80 + HB3 SER 127 OK 98 98 100 100 3.2-3.6 2.1/9521=99...(17) QD2 LEU 126 - HB3 SER 127 far 0 92 0 - 6.9-7.1 QD1 LEU 79 - HB3 SER 127 far 0 73 0 - 7.2-7.7 QG2 THR 74 - HB3 SER 127 far 0 78 0 - 8.3-8.8 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 4.3-4.5 9591/2.3=97...(11) 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 3.3-3.4 1.8/10275=82...(50) HB2 ASN 130 - HD2 PRO 129 far 0 81 0 - 7.1-7.2 Violated in 0 structures by 0.00 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 9505=100, 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 4.9-4.9 4347/3.0=97, 4349/3.0=97...(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 5.6-5.6 10357/10275=78...(6) 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 6.0-6.1 10403/3.6=99...(6) HD21 ASN 128 + HD2 PRO 129 OK 95 95 100 100 5.9-6.0 3.4/10275=99...(35) 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 2.7-2.9 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 4.8-4.9 10274/2.3=92...(43) HB3 ASN 139 - HB3 LYS 86 far 0 64 0 - 6.3-8.4 HB3 ASN 84 - HB3 LYS 86 far 0 32 0 - 7.1-8.6 HB2 ASN 130 - HG2 PRO 129 far 0 95 0 - 7.1-7.1 HB2 ASN 139 - HB3 LYS 86 far 0 58 0 - 7.1-8.8 Violated in 0 structures by 0.00 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 5.0-5.1 9525/2.3=98...(38) HA VAL 82 - HB3 LYS 86 far 0 61 0 - 6.8-7.2 HE3 LYS 85 - HB3 LYS 86 far 0 34 0 - 6.9-10.7 HE2 LYS 85 - HB3 LYS 86 far 0 43 0 - 7.6-10.3 HB2 PHE 106 - HB3 LYS 86 far 0 48 0 - 8.3-11.0 Violated in 0 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 = 1.00: HB2 ASN 130 + HG3 PRO 129 OK 99 100 100 99 5.3-5.4 4417/7620=82...(6) HB2 ASN 128 + HG3 PRO 129 OK 60 60 100 100 4.3-4.4 1.8/9527=97, ~9507=91...(42) Violated in 0 structures by 0.00 A. Peak 10383 from cnoeabs.peaks (2.80, 2.08, 31.98 ppm; 5.29 A): 1 out of 4 assignments used, quality = 0.32: HB2 ASP 40 + HB3 LYS 36 OK 32 50 100 64 4.1-4.6 10817/4.5=25, ~6272=18...(8) HB2 ASN 128 - HB2 PRO 129 far 0 99 0 - 6.0-6.1 HB2 ASN 130 - HB2 PRO 129 far 0 85 0 - 6.2-6.3 HB3 ASP 41 - HB3 LYS 36 far 0 75 0 - 8.8-10.6 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 5.8-6.0 10393/7646=93...(7) Violated in 0 structures by 0.00 A. Peak 10389 from cnoeabs.peaks (8.05, 2.82, 37.39 ppm; 6.11 A increased from 5.75 A): 1 out of 1 assignment used, quality = 0.98: H GLN 133 + HB2 ASN 130 OK 98 98 100 100 5.9-6.0 7674/4418=94...(5) Violated in 0 structures by 0.00 A. Peak 10391 from cnoeabs.peaks (7.84, 4.14, 58.26 ppm; 4.92 A increased from 4.63 A): 1 out of 1 assignment used, quality = 0.99: H ALA 135 + HA GLU 131 OK 99 99 100 100 4.5-4.8 7733/4574=96...(9) Violated in 0 structures by 0.00 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 4.5-4.7 3.2/7711=85, 7671/3.6=80...(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 3.5-3.7 9500/1.8=82, 9499/2.9=73...(16) 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 4 assignments used, quality = 0.87: H ASN 128 + HG2 GLU 131 OK 87 87 100 100 3.1-3.3 9499=93, 10396/1.8=78...(14) H VAL 71 - HG3 GLU 75 far 0 72 0 - 7.1-7.3 H VAL 71 - HG2 GLU 90 far 0 73 0 - 9.7-13.5 H THR 99 - HG2 GLU 90 far 0 73 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 10396 from cnoeabs.peaks (8.30, 2.44, 36.81 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: H ASN 128 + HG3 GLU 131 OK 100 100 100 100 1.8-1.9 9499/1.8=86, 9498=65...(16) Violated in 0 structures by 0.00 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 4.7-4.8 9511=98, 10401/1.8=90...(21) HD22 ASN 130 - HG2 GLU 131 far 0 100 0 - 9.6-9.8 Violated in 0 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 3.5-3.7 9511/1.8=67, 3.4/9518=61...(21) HD22 ASN 130 - HG3 GLU 131 far 0 93 0 - 8.4-8.6 Violated in 0 structures by 0.00 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 6.8-6.8 10403/3.6=97...(5) HA ASN 130 + HA GLU 131 OK 73 73 100 100 4.7-4.7 2.9/9546=87, ~7628=86...(20) 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 3 assignments used, quality = 0.99: QG1 VAL 80 + HB2 GLU 131 OK 99 99 100 100 3.2-3.4 8759=73, 9557/1.8=61...(20) HG LEU 42 - HB VAL 53 far 0 61 0 - 4.6-6.1 QD1 LEU 79 - HB2 GLU 131 far 0 78 0 - 9.7-10.1 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 11 assignments used, quality = 1.00: QG2 VAL 80 + HB2 GLU 131 OK 100 100 100 100 4.2-4.3 8752=97, 2.1/10404=93...(24) QG1 VAL 53 + HB VAL 53 OK 62 62 100 100 2.1-2.1 2.1=100 HB3 LEU 42 - HB VAL 53 far 0 39 0 - 5.9-7.6 QG2 ILE 56 - HB VAL 53 far 0 34 0 - 6.4-7.6 QD1 ILE 101 - HB3 LYS 61 far 0 70 0 - 6.8-8.0 QG1 VAL 63 - HB3 LYS 61 far 0 67 0 - 7.4-8.4 QG2 ILE 101 - HB3 LYS 61 far 0 67 0 - 7.6-9.0 QD1 LEU 97 - HB3 LYS 61 far 0 64 0 - 8.4-9.6 QG2 ILE 136 - HB3 GLU 142 far 0 77 0 - 9.1-9.6 QG2 ILE 56 - HB3 LYS 61 far 0 38 0 - 9.8-11.1 QG2 ILE 136 - HB2 GLU 131 far 0 96 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 10406 from cnoeabs.peaks (1.47, 2.27, 36.81 ppm; 5.49 A): 1 out of 4 assignments used, quality = 0.97: QB ALA 134 + HG2 GLU 131 OK 97 97 100 100 4.6-4.8 9639=96, 4574/4455=92...(8) HB2 LYS 76 - HG3 GLU 75 far 0 63 0 - 6.2-6.3 HG3 LYS 86 - HG3 GLU 142 far 0 87 0 - 7.6-11.0 QB ALA 134 - HG3 GLU 142 far 0 82 0 - 9.5-12.5 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 5.9-6.1 ~8738=92, ~8738=91...(14) QG1 VAL 80 + HB2 LEU 132 OK 85 85 100 100 3.7-3.9 2.1/9593=100, ~9987=99...(42) QD1 ILE 136 + HB2 LEU 132 OK 81 81 100 100 4.0-4.1 9595/3.2=92, ~10422=86...(19) QG2 VAL 73 - HB2 LEU 132 far 0 78 0 - 9.1-9.4 QD2 LEU 126 - HB2 LEU 132 far 0 95 0 - 9.3-9.8 QG2 THR 74 - HB2 LEU 132 far 0 99 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 10408 from cnoeabs.peaks (0.77, 1.92, 40.13 ppm; 6.20 A): 2 out of 3 assignments used, quality = 0.99: QD1 ILE 136 + HB3 LEU 132 OK 97 97 100 100 3.7-3.9 9595/3.2=100...(17) QG1 VAL 80 + HB3 LEU 132 OK 60 60 100 100 4.5-4.7 2.1/9947=100, ~8754=97...(40) QD1 LEU 79 - HB3 LEU 132 far 0 93 0 - 6.8-7.1 Violated in 0 structures by 0.00 A. Peak 10409 from cnoeabs.peaks (7.85, 0.40, 25.33 ppm; 6.38 A increased from 5.67 A): 1 out of 3 assignments used, quality = 1.00: H ALA 135 + QD2 LEU 132 OK 100 100 100 100 6.1-6.3 9631/2.1=100...(20) H THR 110 - QD2 LEU 132 far 0 60 0 - 7.2-7.8 H TYR 119 - QD2 LEU 132 far 0 100 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 10410 from cnoeabs.peaks (8.19, 0.40, 25.33 ppm; 5.99 A increased from 5.32 A): 2 out of 3 assignments used, quality = 1.00: H GLU 131 + QD2 LEU 132 OK 100 100 100 100 5.9-6.0 7659/7669=94...(6) H ILE 136 + QD2 LEU 132 OK 63 63 100 100 5.6-5.9 4.8/9686=88, 3.7/9599=73...(15) H ARG 124 - QD2 LEU 132 far 0 73 0 - 9.8-10.4 Violated in 0 structures by 0.00 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 4.2-4.4 4587/9628=89...(19) H TYR 119 - QD1 LEU 132 far 0 100 0 - 9.3-10.0 Violated in 1 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 4.1-4.1 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 3 assignments used, quality = 1.00: H ILE 136 + QD1 LEU 132 OK 100 100 100 100 3.8-4.0 7745/9628=80...(15) H GLY 125 - QD1 LEU 132 far 0 93 0 - 9.2-11.7 H THR 74 - QD1 LEU 132 far 0 99 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 10414 from cnoeabs.peaks (8.48, 0.59, 23.59 ppm; 5.13 A): 1 out of 2 assignments used, quality = 0.93: H VAL 80 + QD1 LEU 132 OK 93 93 100 100 3.1-3.2 2.8/9945=89, 4.0/9600=88...(13) H ASP 137 - QD1 LEU 132 far 0 60 0 - 6.0-6.1 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 4.1-4.8 4732/2.1=97...(13) QD PHE 106 - QD1 LEU 132 far 0 99 0 - 8.3-9.1 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 3.8-4.3 4733=90, 9571/2.1=83...(9) HZ3 TRP 88 - QD1 LEU 132 far 0 83 0 - 7.6-8.3 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 4.9-5.0 4.5/7666=98, 9549/1.8=93...(8) H SER 138 - HB2 LEU 132 far 0 65 0 - 9.9-10.4 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 5.1-5.1 7659/2.8=98, 9549/2.9=73...(8) H ILE 136 + HA LEU 132 OK 63 63 100 100 4.4-4.5 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): 1 out of 6 assignments used, quality = 1.00: HA MET 113 + QD2 LEU 132 OK 100 100 100 100 3.9-4.3 3723/9330=68...(16) HB3 SER 127 - QD2 LEU 132 far 0 97 0 - 5.3-5.7 HA LYS 114 - QD2 LEU 132 far 0 100 0 - 6.8-7.1 HA GLU 81 - QD2 LEU 132 far 0 73 0 - 8.8-8.9 HB3 SER 138 - QD2 LEU 132 far 0 100 0 - 9.6-10.0 HA GLU 122 - QD2 LEU 132 far 0 100 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 10420 from cnoeabs.peaks (0.76, 0.59, 23.59 ppm; 2.75 A): 1 out of 6 assignments used, quality = 0.99: QD1 ILE 136 + QD1 LEU 132 OK 99 99 100 100 1.8-1.8 9685=97, 9686/2.1=50...(24) QD1 LEU 79 - QD1 LEU 132 far 0 87 0 - 3.2-3.5 QG2 VAL 73 - QD1 LEU 132 far 0 99 0 - 6.3-6.6 QG2 THR 74 - QD1 LEU 132 far 0 83 0 - 7.6-7.9 QD2 LEU 126 - QD1 LEU 132 far 0 65 0 - 8.0-8.5 QD1 LEU 108 - QD1 LEU 132 far 0 89 0 - 8.3-8.9 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 2.8-3.1 9628=100, 10002/10004=57...(23) HB3 LEU 79 + QD1 LEU 132 OK 60 63 100 96 2.9-3.1 8753/8755=54...(17) HD3 LYS 114 - QD1 LEU 132 far 0 57 0 - 8.5-10.8 HG3 LYS 85 - QD1 LEU 132 far 0 100 0 - 8.7-8.9 Violated in 0 structures by 0.00 A. Peak 10422 from cnoeabs.peaks (1.65, 0.59, 23.59 ppm; 3.90 A increased from 3.67 A): 1 out of 3 assignments used, quality = 0.99: HG13 ILE 136 + QD1 LEU 132 OK 99 99 100 100 3.7-3.7 2.1/10420=93, 9684=84...(23) HG2 ARG 140 - QD1 LEU 132 far 0 99 0 - 7.9-9.1 HB2 LYS 114 - QD1 LEU 132 far 0 100 0 - 9.1-9.8 Violated in 0 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 3.6-3.8 3.2/10004=91...(15) HG3 ARG 140 - QD1 LEU 132 far 0 60 0 - 7.9-9.7 Violated in 0 structures by 0.00 A. Peak 10424 from cnoeabs.peaks (2.19, 0.40, 25.33 ppm; 5.40 A): 1 out of 2 assignments used, quality = 0.99: HB2 MET 113 + QD2 LEU 132 OK 99 99 100 100 4.2-4.5 3724/9330=98...(16) HG2 PRO 129 - QD2 LEU 132 far 0 97 0 - 6.2-6.4 Violated in 0 structures by 0.00 A. Peak 10426 from cnoeabs.peaks (1.90, 2.42, 33.16 ppm; 4.33 A increased from 3.46 A): 1 out of 11 assignments used, quality = 0.97: HB ILE 136 + HG3 GLN 133 OK 97 97 100 100 4.1-4.3 4528/4559=66...(12) HB3 LYS 48 - HG3 GLN 47 poor 19 62 30 - 3.3-5.1 HB3 LYS 48 - HG2 GLN 47 far 3 62 5 - 4.5-6.6 HB ILE 136 - HG2 GLN 133 far 0 97 0 - 5.5-5.7 HB3 LEU 132 - HG3 GLN 133 far 0 78 0 - 6.1-6.7 HB3 LEU 132 - HG2 GLN 133 far 0 78 0 - 6.7-6.8 HB2 ARG 140 - HG3 GLN 133 far 0 71 0 - 7.4-9.0 HB3 ARG 140 - HG3 GLN 133 far 0 97 0 - 8.5-9.7 HB2 ARG 140 - HG2 GLN 133 far 0 71 0 - 8.9-10.4 HB3 ARG 141 - HG3 GLN 133 far 0 93 0 - 9.3-11.8 HB3 ARG 140 - HG2 GLN 133 far 0 97 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 10427 from cnoeabs.peaks (1.62, 2.42, 33.16 ppm; 4.78 A): 1 out of 9 assignments used, quality = 0.72: HG3 LYS 48 + HG3 GLN 47 OK 72 72 100 99 2.9-4.6 1.8/10305=70...(15) HG3 LYS 48 - HG2 GLN 47 far 11 72 15 - 4.5-5.9 HG13 ILE 136 - HG3 GLN 133 far 0 60 0 - 5.8-6.7 HG3 ARG 49 - HG3 GLN 47 far 0 95 0 - 6.1-8.6 HG2 ARG 140 - HG3 GLN 133 far 0 57 0 - 6.8-7.8 HG3 ARG 49 - HG2 GLN 47 far 0 95 0 - 6.9-8.5 HG13 ILE 136 - HG2 GLN 133 far 0 60 0 - 7.5-7.9 HG2 ARG 140 - HG2 GLN 133 far 0 57 0 - 8.4-9.3 HG2 ARG 141 - HG3 GLN 133 far 0 87 0 - 9.7-14.1 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 = 0.96: HG2 LYS 48 + HG3 GLN 47 OK 89 90 100 99 2.6-4.0 1.8/10304=75...(13) HG2 LYS 48 + HG2 GLN 47 OK 62 90 70 98 3.9-5.5 ~10304=54, ~10427=49...(12) QB ALA 134 - HG3 GLN 133 far 0 89 0 - 4.7-6.0 QB ALA 134 - HG2 GLN 133 far 0 89 0 - 5.3-5.6 Violated in 0 structures by 0.00 A. Peak 10429 from cnoeabs.peaks (0.76, 2.42, 33.16 ppm; 4.69 A increased from 4.41 A): 1 out of 3 assignments used, quality = 1.00: QD1 ILE 136 + HG3 GLN 133 OK 100 100 100 100 4.0-4.5 9671=100, 9666/4559=83...(15) QD1 ILE 136 - HG2 GLN 133 far 0 100 0 - 5.2-5.4 QD1 LEU 79 - HG3 GLN 133 far 0 76 0 - 9.6-10.6 Violated in 0 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 3.1-3.2 9688/9666=86...(12) HB2 ARG 109 - HA GLN 133 far 0 100 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 10433 from cnoeabs.peaks (8.22, 2.42, 33.16 ppm; 5.38 A increased from 5.07 A): 1 out of 3 assignments used, quality = 1.00: H ILE 136 + HG3 GLN 133 OK 100 100 100 100 5.0-5.5 7740/4559=87...(13) H ILE 136 - HG2 GLN 133 far 0 100 0 - 6.5-6.6 H ARG 141 - HG3 GLN 133 far 0 81 0 - 8.6-10.3 Violated in 3 structures by 0.01 A. Peak 10434 from cnoeabs.peaks (8.21, 2.14, 27.86 ppm; 5.94 A increased from 5.00 A): 3 out of 4 assignments used, quality = 1.00: H ILE 136 + HB2 GLN 133 OK 100 100 100 100 5.7-5.8 7740/3.0=98, 7741/4.5=78...(11) H ILE 136 + HB3 GLN 133 OK 100 100 100 100 5.4-5.7 7740/3.0=98...(13) H GLU 131 + HB3 GLN 133 OK 53 63 100 85 5.7-5.9 3.6/4415=61, 7675/4.0=49 H GLU 131 - HB2 GLN 133 far 9 63 15 - 6.1-6.6 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 0 94 0 - 5.6-7.8 H VAL 53 - HG3 GLN 47 far 0 94 0 - 6.4-7.8 H ASN 130 - HG2 GLN 133 far 0 99 0 - 8.2-8.5 H ASN 130 - HG3 GLN 133 far 0 99 0 - 8.7-9.1 Violated in 20 structures by 0.71 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 97 98 100 100 3.0-3.4 9821=54, 1184/10304=49...(21) HA LYS 48 + HG2 GLN 47 OK 63 98 65 99 3.3-4.8 9821/1.8=44, 9821=35...(18) 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 5.1-5.4 2.1/9628=100...(17) QG2 VAL 82 - QB ALA 135 far 0 97 0 - 6.4-6.6 Violated in 1 structures by 0.01 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 2.7-2.9 10002=99, 2541/10017=68...(21) QD1 LEU 87 - QB ALA 135 far 0 57 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 10444 from cnoeabs.peaks (0.87, 1.52, 18.21 ppm; 2.73 A): 1 out of 3 assignments used, quality = 0.88: QG2 ILE 83 + QB ALA 135 OK 88 89 100 100 1.9-2.2 10017=79, 2.1/9643=42...(22) QG2 VAL 80 - QB ALA 135 far 0 81 0 - 3.4-3.6 QG2 ILE 136 - QB ALA 135 far 0 97 0 - 5.0-5.0 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 3.5-4.0 8848/2.1=96, 8841=96...(6) Violated in 0 structures by 0.00 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 3.8-4.6 9732/2.1=83, ~9735=72...(8) Violated in 0 structures by 0.00 A. Peak 10447 from cnoeabs.peaks (8.05, 4.21, 54.36 ppm; 5.64 A increased from 4.52 A): 1 out of 1 assignment used, quality = 0.98: H GLN 133 + HA ALA 134 OK 98 98 100 100 5.4-5.5 7714/2.8=98, 9660/2.1=96...(11) Violated in 0 structures by 0.00 A. Peak 10448 from cnoeabs.peaks (8.15, 4.21, 54.36 ppm; 4.40 A increased from 4.14 A): 1 out of 2 assignments used, quality = 0.96: H SER 138 + HA ALA 134 OK 96 97 100 100 4.1-4.3 3.2/4571=71...(9) H GLU 131 - HA ALA 134 far 0 63 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 10450 from cnoeabs.peaks (8.45, 1.52, 18.21 ppm; 4.89 A increased from 4.35 A): 1 out of 1 assignment used, quality = 1.00: H ASP 137 + QB ALA 135 OK 100 100 100 100 4.6-4.7 7759/7745=93...(16) Violated in 0 structures by 0.00 A. Peak 10451 from cnoeabs.peaks (8.04, 1.52, 18.21 ppm; 5.44 A increased from 5.12 A): 1 out of 1 assignment used, quality = 1.00: H GLN 133 + QB ALA 135 OK 100 100 100 100 4.9-5.1 3.6/4586=93...(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 3.2-3.4 8856=87, 6924/9643=75...(16) H MET 113 - QB ALA 135 far 0 78 0 - 9.0-9.6 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 4.4-4.8 9608=93, 1.7/9664=84...(14) H THR 110 - QD1 ILE 136 far 0 65 0 - 6.4-7.3 Violated in 3 structures by 0.01 A. Peak 10454 from cnoeabs.peaks (7.91, 0.76, 13.00 ppm; 5.81 A increased from 4.89 A): 3 out of 3 assignments used, quality = 1.00: H ILE 83 + QD1 ILE 136 OK 97 98 100 99 5.7-5.8 4.0/10759=85...(5) H ASN 139 + QD1 ILE 136 OK 87 87 100 100 5.9-6.1 7787/4597=73...(8) HD22 ASN 139 + QD1 ILE 136 OK 23 95 25 98 5.5-6.5 9735/9689=77...(7) Violated in 0 structures by 0.00 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 3.5-3.5 2.8/9666=97, 4.6/9685=77...(29) 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 3.4-3.8 9607=93, 1.7/9665=85...(11) H THR 110 - QG2 ILE 136 far 0 73 0 - 5.9-7.0 Violated in 0 structures by 0.00 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 3.5-3.8 9738=93, 7814/9679=75...(18) H ARG 145 - QG2 ILE 136 far 0 98 0 - 9.1-16.1 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 3.6-4.0 10456/2.1=87, ~9665=76...(13) H THR 110 - HB ILE 136 far 0 93 0 - 8.6-9.8 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; 5.74 A increased from 5.40 A): 2 out of 5 assignments used, quality = 0.57: HA SER 44 + HD3 LYS 48 OK 43 54 85 93 4.7-7.0 6430/6.0=51...(11) HA SER 44 + HD2 LYS 48 OK 25 79 35 92 4.5-7.2 6430/6.0=51...(11) HA ASP 41 - HD2 LYS 48 far 0 76 0 - 6.4-9.4 HA ASP 137 - HG13 ILE 136 far 0 100 0 - 6.4-6.5 HA ASP 41 - HD3 LYS 48 far 0 52 0 - 6.6-8.4 Violated in 1 structures by 0.00 A. Peak 10462 from cnoeabs.peaks (2.80, 0.88, 16.73 ppm; 5.06 A): 2 out of 4 assignments used, quality = 1.00: HB3 ASN 139 + QG2 ILE 136 OK 100 100 100 100 4.3-5.0 4695/4612=71...(18) HB2 ASN 139 + QG2 ILE 136 OK 87 87 100 100 3.3-3.8 7796/9727=76...(18) HG3 GLN 111 - QG2 ILE 136 far 0 71 0 - 9.6-10.8 HB3 ASN 84 - QG2 ILE 136 far 0 73 0 - 9.7-10.0 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: HD2 ARG 140 + QG2 ILE 136 OK 98 100 100 98 2.2-4.3 2.9/11574=57...(10) HD3 ARG 140 + QG2 ILE 136 OK 71 97 75 98 2.0-5.0 2.9/11574=57...(9) HD3 ARG 141 - QG2 ILE 136 far 0 81 0 - 6.5-10.0 HD2 ARG 141 - QG2 ILE 136 far 0 71 0 - 6.8-10.0 HB3 TYR 117 - QG2 ILE 136 far 0 98 0 - 9.3-9.8 HB2 TYR 112 - QG2 ILE 136 far 0 68 0 - 9.4-10.1 Violated in 0 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 3.6-3.9 9689/2.1=97, 11611=97...(14) HB3 LEU 79 - HG12 ILE 136 far 0 87 0 - 7.6-7.8 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 2 assignments used, quality = 1.00: QE MET 113 + QD1 ILE 136 OK 100 100 100 100 2.2-2.6 9331=98, 9330/9686=38...(13) HB2 GLN 111 - QD1 ILE 136 far 0 99 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 10467 from cnoeabs.peaks (1.26, 0.76, 13.00 ppm; 4.13 A increased from 3.89 A): 1 out of 1 assignment used, quality = 1.00: HB2 LEU 132 + QD1 ILE 136 OK 100 100 100 100 4.0-4.1 3.2/9685=81, 3.0/9688=78...(19) Violated in 0 structures by 0.00 A. Peak 10468 from cnoeabs.peaks (1.68, 4.26, 60.42 ppm; 4.82 A increased from 4.54 A): 1 out of 4 assignments used, quality = 1.00: HG3 ARG 141 + HA SER 138 OK 100 100 100 100 4.2-4.6 2.8/9717=88...(13) HG2 ARG 140 - HA SER 138 poor 15 73 20 - 4.7-6.4 HD2 LYS 86 - HA SER 138 far 0 78 0 - 7.9-8.9 HG13 ILE 136 - HA SER 138 far 0 71 0 - 9.5-9.7 Violated in 0 structures by 0.00 A. Peak 10469 from cnoeabs.peaks (1.81, 4.26, 60.42 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.29: HB2 ARG 141 + HA SER 138 OK 29 98 30 98 3.7-4.9 1.8/9717=79...(10) HD3 LYS 86 - HA SER 138 far 0 93 0 - 8.2-9.6 Violated in 18 structures by 0.56 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 99 3.8-4.1 7779/2.9=65, 9719/3.0=59...(9) HB3 ASN 84 - HA SER 138 far 0 97 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 10472 from cnoeabs.peaks (4.46, 4.26, 60.42 ppm; 4.93 A increased from 4.39 A): 1 out of 2 assignments used, quality = 0.99: HA ASP 137 + HA SER 138 OK 99 99 100 100 4.8-4.9 4.9=100 HA ASN 84 - HA SER 138 far 0 78 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 10473 from cnoeabs.peaks (3.70, 4.01, 62.85 ppm; 3.99 A): 0 out of 4 assignments used, quality = 0.00: HA THR 107 - HB2 SER 103 far 0 69 0 - 4.5-5.8 HA ILE 136 - HB3 SER 138 far 0 77 0 - 5.0-5.4 HA ILE 136 - HB2 SER 138 far 0 77 0 - 5.7-6.4 HA LEU 108 - HB2 SER 103 far 0 53 0 - 8.2-9.5 Violated in 20 structures by 0.41 A. Peak 10476 from cnoeabs.peaks (3.70, 4.46, 56.38 ppm; 4.99 A increased from 4.43 A): 1 out of 1 assignment used, quality = 1.00: HA ILE 136 + HA ASP 137 OK 100 100 100 100 4.8-4.9 5.0=100 Violated in 0 structures by 0.00 A. Peak 10480 from cnoeabs.peaks (8.45, 4.26, 60.42 ppm; 5.45 A increased from 4.59 A): 1 out of 1 assignment used, quality = 1.00: H ASP 137 + HA SER 138 OK 100 100 100 100 5.2-5.5 7776/2.9=99, 7788/3.6=81...(11) Violated in 2 structures by 0.00 A. Peak 10481 from cnoeabs.peaks (8.44, 4.00, 62.89 ppm; 4.95 A increased from 4.66 A): 1 out of 2 assignments used, quality = 0.97: H ASP 137 + HB3 SER 138 OK 97 97 100 100 4.5-4.7 10475=96, 3.2/7781=94...(13) H ASP 137 - HB2 SER 138 far 0 97 0 - 5.8-6.2 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 + HB3 SER 138 OK 100 100 100 100 3.0-4.9 10492/7782=70...(12) HD21 ASN 139 + HB2 SER 138 OK 100 100 100 100 3.0-4.5 7802/10355=77...(12) 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 4.7-4.7 4.8=100 Violated in 0 structures by 0.00 A. Peak 10486 from cnoeabs.peaks (4.65, 4.00, 62.89 ppm; 4.38 A increased from 3.89 A): 1 out of 3 assignments used, quality = 1.00: HA ASN 139 + HB2 SER 138 OK 100 100 100 100 4.0-4.2 10355=100, 3.0/7792=38...(13) HA ASN 139 - HB3 SER 138 far 0 100 0 - 4.8-5.3 HG1 THR 110 - HB2 SER 103 far 0 48 0 - 5.9-7.9 Violated in 0 structures by 0.00 A. Peak 10487 from cnoeabs.peaks (4.27, 2.83, 39.41 ppm; 4.65 A increased from 4.37 A): 1 out of 4 assignments used, quality = 0.79: HA ARG 140 + HB2 ASN 139 OK 79 79 100 100 4.4-4.7 10497=57, 2.9/7819=45...(17) HA SER 138 - HB2 ASN 139 far 0 79 0 - 5.6-5.8 HA ALA 135 - HB2 ASN 139 far 0 77 0 - 5.7-6.2 HA GLU 142 - HB2 ASN 139 far 0 57 0 - 8.0-8.4 Violated in 1 structures by 0.00 A. Peak 10488 from cnoeabs.peaks (7.36, 2.82, 39.01 ppm; 6.53 A): 2 out of 4 assignments used, quality = 0.90: QD PHE 43 + HB2 ASP 40 OK 68 73 100 93 4.7-5.6 ~875=64, ~875=50...(5) H ASP 41 + HB2 ASP 40 OK 68 68 100 100 3.6-3.9 4.4=100 H ARG 109 - HB3 ASN 139 far 0 47 0 - 8.2-9.8 H ARG 109 - HB2 ASN 139 far 0 87 0 - 8.4-10.0 Violated in 0 structures by 0.00 A. Peak 10490 from cnoeabs.peaks (8.17, 2.82, 39.01 ppm; 5.03 A increased from 4.73 A): 1 out of 6 assignments used, quality = 0.74: H SER 138 + HB2 ASN 139 OK 74 76 100 98 4.6-5.0 4.3/7795=78...(10) H GLU 142 - HB3 ASN 139 poor 16 38 75 57 5.0-5.4 10509/4.6=36, ~10379=33 H GLU 142 - HB2 ASN 139 far 0 73 0 - 5.5-5.9 H SER 138 - HB3 ASN 139 far 0 39 0 - 6.1-6.4 H THR 107 - HB3 ASN 139 far 0 50 0 - 8.6-10.6 H THR 107 - HB2 ASN 139 far 0 90 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 10493 from cnoeabs.peaks (1.73, 2.80, 39.01 ppm; 5.14 A): 1 out of 8 assignments used, quality = 0.57: HG3 ARG 140 + HB2 ASN 139 OK 57 58 100 99 4.4-5.1 7827/4.6=72...(11) HG3 ARG 140 - HB3 ASN 139 far 15 98 15 - 5.3-6.0 HB ILE 83 - HB2 ASN 139 far 0 41 0 - 6.1-6.5 HB3 ARG 109 - HB2 ASN 139 far 0 58 0 - 6.4-8.0 HB3 ARG 109 - HB3 ASN 139 far 0 98 0 - 6.5-8.0 HB ILE 83 - HB3 ASN 139 far 0 78 0 - 7.2-7.6 HB3 ARG 144 - HB3 ASN 139 far 0 100 0 - 8.2-12.9 HB3 ARG 144 - HB2 ASN 139 far 0 61 0 - 8.8-13.6 Violated in 0 structures by 0.00 A. Peak 10494 from cnoeabs.peaks (1.89, 2.80, 39.01 ppm; 6.00 A): 3 out of 11 assignments used, quality = 0.98: HB3 ARG 140 + HB3 ASN 139 OK 90 100 90 100 5.9-6.4 7825/4.6=85, ~10487=72...(13) HB3 ARG 140 + HB2 ASN 139 OK 61 61 100 100 5.8-6.0 2.9/10493=86...(9) HB ILE 136 + HB2 ASN 139 OK 41 41 100 100 5.3-5.7 2.1/10336=100, ~4695=69...(15) HB3 ARG 141 - HB2 ASN 139 poor 18 61 30 - 6.2-6.9 HB3 ARG 141 - HB3 ASN 139 far 0 100 0 - 6.5-7.3 HB ILE 136 - HB3 ASN 139 far 0 78 0 - 6.9-7.5 HB2 LYS 86 - HB3 ASN 139 far 0 68 0 - 7.0-8.4 HG13 ILE 83 - HB2 ASN 139 far 0 38 0 - 7.1-7.6 HG13 ILE 83 - HB3 ASN 139 far 0 73 0 - 7.9-8.4 HB2 LYS 86 - HB2 ASN 139 far 0 35 0 - 8.0-9.2 HB2 ARG 144 - HB3 ASN 139 far 0 87 0 - 9.7-13.9 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 = 0.76: HG2 ARG 140 + HB3 ASN 139 OK 65 65 100 99 4.1-5.2 ~10493=62, ~9741=62...(12) HG2 ARG 140 + HB2 ASN 139 OK 33 33 100 98 3.4-4.5 1.8/10493=81...(9) HG13 ILE 136 - HB2 ASN 139 far 0 35 0 - 5.6-6.0 HG13 ILE 136 - HB3 ASN 139 far 0 68 0 - 6.8-7.5 HG2 ARG 144 - HB3 ASN 139 far 0 71 0 - 8.4-12.8 HG2 ARG 141 - HB2 ASN 139 far 0 43 0 - 8.5-9.2 HG2 ARG 141 - HB3 ASN 139 far 0 81 0 - 8.9-9.5 HG3 ARG 144 - HB3 ASN 139 far 0 97 0 - 9.1-12.9 HG2 ARG 144 - HB2 ASN 139 far 0 36 0 - 9.1-13.6 HG3 ARG 144 - HB2 ASN 139 far 0 56 0 - 9.3-13.6 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 2 assignments used, quality = 1.00: QG2 ILE 136 + HB2 ARG 140 OK 100 100 100 100 3.4-4.3 11016/2.9=86...(14) QG2 ILE 83 - HB2 ARG 140 far 0 71 0 - 6.5-7.3 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 4.4-4.7 10487=99, 9741/3.8=49...(16) HB3 ASN 139 + HA ARG 140 OK 73 73 100 99 3.9-4.4 1.8/10487=78...(15) 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 2 assignments used, quality = 0.99: HA ASP 137 + HG3 ARG 140 OK 99 99 100 100 1.9-2.4 9703=85, 10372/1.8=79...(14) HA SER 103 - HG3 ARG 89 far 0 60 0 - 8.8-13.5 Violated in 0 structures by 0.00 A. Peak 10499 from cnoeabs.peaks (4.46, 3.23, 43.40 ppm; 4.23 A increased from 3.76 A): 2 out of 3 assignments used, quality = 0.88: HA ASP 137 + HD2 ARG 140 OK 66 89 75 100 2.0-4.9 9703/2.9=65...(13) HA ASP 137 + HD3 ARG 140 OK 64 65 100 100 2.0-4.2 9703/2.9=65...(14) HA SER 103 - HD3 ARG 89 far 0 100 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 10502 from cnoeabs.peaks (3.94, 4.24, 56.73 ppm; 4.74 A increased from 3.99 A): 2 out of 4 assignments used, quality = 0.89: HA2 GLY 143 + HA GLU 142 OK 78 78 100 100 4.4-4.6 3.0/7865=87, 10518=75...(9) HA3 GLY 143 + HA GLU 142 OK 50 50 100 100 4.3-5.0 3.0/7865=87...(9) HA3 GLY 143 - HA ARG 141 far 0 65 0 - 5.6-7.2 HA2 GLY 143 - HA ARG 141 far 0 96 0 - 5.8-7.8 Violated in 0 structures by 0.00 A. Peak 10503 from cnoeabs.peaks (0.87, 3.22, 43.34 ppm; 4.17 A increased from 3.71 A): 2 out of 10 assignments used, quality = 0.99: QG2 ILE 136 + HD2 ARG 140 OK 97 98 100 99 2.2-4.3 11016/2.9=57, 10463=56...(10) QG2 ILE 136 + HD3 ARG 140 OK 74 94 80 99 2.0-5.0 11016/2.9=57...(9) QG2 ILE 83 - HD2 ARG 140 far 0 87 0 - 6.1-7.9 QG2 ILE 83 - HD3 ARG 140 far 0 81 0 - 6.2-8.3 QD1 ILE 101 - HD3 ARG 89 far 0 81 0 - 6.5-10.3 QG2 ILE 136 - HD3 ARG 141 far 0 65 0 - 6.5-10.0 QD1 LEU 97 - HD3 ARG 89 far 0 87 0 - 7.5-11.0 QG2 ILE 101 - HD3 ARG 89 far 0 85 0 - 7.7-11.6 QG2 ILE 83 - HD3 ARG 141 far 0 53 0 - 8.1-10.3 QD2 LEU 97 - HD3 ARG 89 far 0 52 0 - 8.4-12.2 Violated in 0 structures by 0.00 A. Peak 10504 from cnoeabs.peaks (0.76, 3.22, 43.34 ppm; 4.86 A): 0 out of 10 assignments used, quality = 0.00: QD1 ILE 136 - HD3 ARG 140 far 0 96 0 - 5.5-8.3 QD1 ILE 136 - HD2 ARG 140 far 0 100 0 - 5.7-7.5 QD1 LEU 108 - HD3 ARG 89 far 0 79 0 - 5.9-8.4 QD1 ILE 136 - HD3 ARG 141 far 0 68 0 - 8.5-12.1 QD2 LEU 95 - HD3 ARG 89 far 0 74 0 - 8.8-11.3 QD1 LEU 72 - HD3 ARG 89 far 0 89 0 - 8.9-10.6 QD1 LEU 79 - HD2 ARG 140 far 0 81 0 - 9.2-12.1 QD1 LEU 79 - HD3 ARG 140 far 0 75 0 - 9.3-12.7 QD2 LEU 72 - HD3 ARG 89 far 0 89 0 - 9.8-11.7 QG2 VAL 73 - HD3 ARG 89 far 0 88 0 - 9.9-11.7 Violated in 20 structures by 0.63 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 QG2 VAL 53 - HG LEU 26 far 0 41 0 - 7.1-8.2 HG2 ARG 35 - HG LEU 26 far 0 64 0 - 7.3-8.7 Violated in 0 structures by 0.00 A. Peak 10507 from cnoeabs.peaks (4.64, 2.10, 29.77 ppm; 4.84 A increased from 4.56 A): 1 out of 1 assignment used, quality = 1.00: HA ASN 139 + HB3 GLU 142 OK 100 100 100 100 4.2-4.9 10358=93, 10378/1.8=92...(5) Violated in 3 structures by 0.00 A. Peak 10508 from cnoeabs.peaks (4.65, 2.32, 36.46 ppm; 5.11 A): 1 out of 1 assignment used, quality = 1.00: HA ASN 139 + HG2 GLU 142 OK 100 100 100 100 3.3-5.1 10359=100, 10378/3.0=81...(6) Violated in 0 structures by 0.00 A. Peak 10510 from cnoeabs.peaks (8.01, 4.25, 56.56 ppm; 5.42 A increased from 4.34 A): 2 out of 6 assignments used, quality = 0.89: H ARG 140 + HA ARG 141 OK 69 71 100 98 5.2-5.4 10509/3.6=71, ~7841=52...(11) H ARG 144 + HA GLU 142 OK 65 83 80 99 3.5-6.4 4.6/7865=82...(3) H ARG 144 - HA ARG 141 lone 5 65 40 18 3.9-8.0 4.6/4837=10, 3.5/10375=8 H ARG 145 - HA ARG 141 far 4 86 5 - 5.5-11.9 H ARG 145 - HA GLU 142 far 0 100 0 - 6.4-9.1 H ARG 140 - HA GLU 142 far 0 89 0 - 6.8-7.1 Violated in 0 structures by 0.00 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 0 99 0 - 7.0-15.1 QE PHE 106 - HB3 ARG 141 far 0 55 0 - 7.7-9.7 Violated in 20 structures by 2.19 A. Peak 10514 from cnoeabs.peaks (6.93, 1.87, 30.76 ppm; 4.92 A): 0 out of 1 assignment used, quality = 0.00: HD21 ASN 139 - HB3 ARG 141 far 0 39 0 - 6.2-8.4 Violated in 20 structures by 2.00 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 = 0.97: HA ARG 145 + HA ARG 144 OK 97 99 100 98 4.3-4.6 3.0/7887=91, ~7888=40...(7) Violated in 3 structures by 0.01 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 4.4-4.6 7875/3.0=84...(10) Violated in 0 structures by 0.00 A. Peak 10518 from cnoeabs.peaks (4.26, 3.93, 45.14 ppm; 4.61 A increased from 3.68 A): 1 out of 4 assignments used, quality = 0.98: HA GLU 142 + HA2 GLY 143 OK 98 99 100 99 4.4-4.6 7865/3.0=89...(9) HA ARG 140 - HA2 GLY 143 far 4 81 5 - 4.9-8.2 HA ARG 141 - HA2 GLY 143 far 0 87 0 - 5.8-7.8 HA SER 138 - HA2 GLY 143 far 0 98 0 - 9.3-11.2 Violated in 0 structures by 0.00 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 - 8.4-19.0 HB2 SER 103 - HA ARG 144 far 0 68 0 - 8.7-19.9 HA PHE 106 - HA ARG 144 far 0 65 0 - 8.8-18.6 Violated in 1 structures by 0.00 A. Peak 10520 from cnoeabs.peaks (7.13, 1.57, 27.07 ppm; 6.09 A increased from 5.41 A): 1 out of 7 assignments used, quality = 0.55: QD PHE 106 + HG3 ARG 109 OK 55 81 100 68 5.1-6.1 3.7/10745=64, ~3546=10 QD PHE 106 - HG2 ARG 109 far 0 95 0 - 6.4-7.3 QD PHE 106 - HG2 ARG 145 far 0 99 0 - 6.6-19.9 QD TYR 117 - HG2 ARG 109 far 0 88 0 - 6.9-8.0 QD PHE 106 - HG3 ARG 145 far 0 100 0 - 7.4-19.5 QD TYR 117 - HG3 ARG 109 far 0 73 0 - 8.3-9.0 QE TYR 115 - HG2 ARG 109 far 0 62 0 - 9.1-11.0 Violated in 0 structures by 0.00 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: HD3 ARG 140 - HA ARG 145 far 5 99 5 - 4.4-18.3 HD3 ARG 144 - HA ARG 145 far 4 83 5 - 4.9-8.5 HD2 ARG 144 - HA ARG 145 far 0 71 0 - 5.4-8.3 HD2 ARG 140 - HA ARG 145 far 0 93 0 - 6.0-18.5 HD2 ARG 141 - HA ARG 145 far 0 99 0 - 6.9-16.7 HD3 ARG 141 - HA ARG 145 far 0 100 0 - 7.9-15.4 Violated in 18 structures by 0.93 A. Peak 10526 from cnoeabs.peaks (-1.14, 0.11, 19.31 ppm; 4.09 A increased from 3.85 A): 1 out of 1 assignment used, quality = 0.87: QG1 VAL 82 + QG1 VAL 73 OK 87 87 100 100 4.0-4.2 2.1/8585=93, 2.1/8590=74...(33) Violated in 3 structures by 0.00 A. Peak 10527 from cnoeabs.peaks (1.34, 3.62, 57.62 ppm; 5.25 A increased from 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 8312=93, 8315/3.5=77...(8) Violated in 0 structures by 0.00 A. Peak 10528 from cnoeabs.peaks (7.70, 1.26, 25.29 ppm; 5.09 A): 2 out of 4 assignments used, quality = 0.75: H GLN 62 + HG3 LYS 61 OK 53 57 95 98 3.6-5.7 3.5/1653=42, 3.3/6568=36...(16) H GLN 62 + HG2 LYS 61 OK 47 54 90 97 3.3-5.7 3.3/6568=42, 3.5/1683=40...(16) H SER 100 - HG3 LYS 61 far 0 63 0 - 9.3-13.5 H SER 100 - HG2 LYS 61 far 0 59 0 - 9.5-12.4 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 = 1.00: QB ALA 60 + HB2 PRO 98 OK 100 100 100 100 4.0-4.6 8327/2.3=92, 9145/3.0=75...(10) Violated in 2 structures by 0.00 A. Peak 10534 from cnoeabs.peaks (2.04, 1.90, 37.21 ppm; 4.65 A increased from 4.14 A): 1 out of 2 assignments used, quality = 0.99: HG2 PRO 98 + HB ILE 101 OK 99 99 100 100 4.1-4.6 9180/3362=85...(37) HG3 PRO 98 - HB ILE 101 far 0 85 0 - 5.9-6.2 Violated in 0 structures by 0.00 A. Peak 10535 from cnoeabs.peaks (2.05, 0.88, 17.37 ppm; 3.55 A): 0 out of 7 assignments used, quality = 0.00: HG2 PRO 98 - QG2 ILE 101 far 0 100 0 - 4.6-4.8 HB2 LEU 26 - QG2 ILE 56 far 0 29 0 - 4.8-5.9 HG3 PRO 98 - QG2 ILE 101 far 0 98 0 - 5.4-6.1 HB3 GLN 62 - QG2 ILE 56 far 0 34 0 - 6.9-8.5 HB3 LYS 61 - QG2 ILE 101 far 0 71 0 - 7.6-9.0 HB3 GLN 62 - QG2 ILE 101 far 0 83 0 - 8.8-9.8 HB3 LYS 61 - QG2 ILE 56 far 0 28 0 - 9.8-11.1 Violated in 20 structures by 0.64 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 3.3-4.2 2.9/10177=100, ~8316=83...(14) Violated in 0 structures by 0.00 A. Peak 10541 from cnoeabs.peaks (8.41, 0.89, 13.44 ppm; 5.94 A increased from 5.28 A): 2 out of 2 assignments used, quality = 0.99: H LYS 61 + QD1 ILE 101 OK 97 97 100 100 5.3-6.2 3.7/10177=99...(10) H SER 103 + QD1 ILE 101 OK 46 90 55 93 5.6-7.1 10188/3.1=47...(9) Violated in 0 structures by 0.00 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): 2 out of 3 assignments used, quality = 0.88: H SER 100 + QD1 ILE 101 OK 73 73 100 100 2.3-4.7 4.6/3360=78, 3.6/9148=68...(12) H GLN 62 + QD1 ILE 101 OK 55 68 85 94 5.1-6.2 8315/8319=71...(7) H PHE 106 - QD1 ILE 101 far 0 99 0 - 7.0-7.6 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 3.1-3.8 2.9/10127=100...(21) Violated in 0 structures by 0.00 A. Peak 10545 from cnoeabs.peaks (3.13, 1.19, 41.53 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.87: HA ALA 105 + HB3 LEU 108 OK 87 87 100 100 3.0-3.3 ~9221=90, 7296/7287=88...(14) HD2 ARG 109 - HB3 LEU 108 far 5 93 5 - 7.0-8.0 HB3 PHE 106 - HB3 LEU 108 lone 2 100 85 2 6.9-7.2 HA LEU 79 - HB3 LEU 108 far 0 100 0 - 7.6-8.1 HA VAL 80 - HB3 LEU 108 far 0 99 0 - 10.0-10.8 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 4 assignments used, quality = 0.73: HA ALA 105 + HB2 LEU 108 OK 73 73 100 100 4.5-4.8 ~9221=90, ~9221=87...(14) HA LEU 79 - HB2 LEU 108 far 0 98 0 - 7.3-7.7 HD2 ARG 109 - HB2 LEU 108 far 0 83 0 - 7.5-8.7 HB3 PHE 106 - HB2 LEU 108 far 0 97 0 - 8.4-8.7 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 2.5-3.1 9916/3511=81, ~9914=62...(16) 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 3.4-3.6 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 3.1-3.5 9914/3.2=100, ~10547=81...(14) 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 3.3-4.2 10547/1.8=97, ~9914=84...(14) Violated in 0 structures by 0.00 A. Peak 10552 from cnoeabs.peaks (8.65, 0.73, 23.80 ppm; 5.53 A): 1 out of 2 assignments used, quality = 0.78: H THR 92 + QD2 LEU 108 OK 78 78 100 100 3.5-4.3 10553/2.1=76, ~10167=70...(14) H LEU 69 - QD2 LEU 108 far 4 87 5 - 5.8-6.2 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 2.9-3.3 2.9/10167=67, 9012=59...(17) H THR 92 - QD1 LEU 72 far 0 88 0 - 5.9-6.2 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 3.8-4.2 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 3.9-4.4 2.8/9267=100...(19) 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 2.2-4.3 8920/2.8=94...(28) HE1 TRP 88 - HB3 GLU 81 far 0 59 0 - 8.7-9.4 HE1 TRP 88 - HB2 GLU 81 far 0 35 0 - 9.6-10.2 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 2.4-2.5 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 = 0.64: HH2 TRP 88 + HB3 TYR 112 OK 64 65 100 98 2.7-3.2 10559/7367=83...(5) 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 5 assignments used, quality = 0.99: HB THR 107 + QE MET 59 OK 99 99 100 100 1.9-2.8 9249=99, 2.1/10406=92...(18) HB2 SER 103 - QE MET 59 far 0 100 0 - 5.2-7.0 HA VAL 63 - QE MET 59 far 0 92 0 - 6.7-7.9 HA LEU 69 - QE MET 59 far 0 95 0 - 7.0-8.8 HB3 SER 100 - QE MET 59 far 0 100 0 - 8.5-9.6 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 4 assignments used, quality = 0.99: HA ALA 104 + QE MET 59 OK 99 99 100 100 1.9-3.1 10197=99, 2.1/10405=93...(14) HA LEU 66 - QE MET 59 far 0 97 0 - 7.5-8.9 HB2 SER 100 - QE MET 59 far 0 100 0 - 7.8-9.6 HA THR 110 - QE MET 59 far 0 81 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 10565 from cnoeabs.peaks (1.62, 1.99, 17.69 ppm; 4.01 A): 2 out of 5 assignments used, quality = 0.99: HG LEU 108 + QE MET 59 OK 97 98 100 99 1.9-3.0 9201/9200=60...(15) HB2 LEU 97 + QE MET 59 OK 74 97 80 96 3.3-5.2 3.2/9129=51...(18) HB3 LEU 64 - QE MET 59 far 0 100 0 - 4.7-5.6 HD3 LYS 61 - QE MET 59 far 0 76 0 - 7.9-11.4 HD2 LYS 61 - QE MET 59 far 0 76 0 - 8.5-11.5 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 = 0.90: QB ALA 104 + QE MET 59 OK 90 90 100 100 2.1-3.2 9200=85, 2.1/10402=69...(15) QG2 THR 102 - QE MET 59 far 0 60 0 - 4.6-7.9 HG12 ILE 58 - QE MET 59 far 0 96 0 - 8.0-9.3 HG12 ILE 83 - QE MET 59 far 0 99 0 - 8.8-9.8 HG13 ILE 58 - QE MET 59 far 0 99 0 - 8.8-10.0 Violated in 0 structures by 0.00 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 1.8-2.7 2.1/10401=76, 9251=52...(19) HG12 ILE 101 + QE MET 59 OK 22 95 25 92 3.6-4.7 10132=33, 2.1/10407=31...(19) HB3 LEU 87 - QE MET 59 far 0 92 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 10568 from cnoeabs.peaks (0.87, 1.99, 17.69 ppm; 3.18 A): 3 out of 8 assignments used, quality = 1.00: QD1 ILE 101 + QE MET 59 OK 89 95 100 94 2.2-3.2 9180=33, 9195/9200=30...(25) QD1 LEU 97 + QE MET 59 OK 80 99 85 96 1.9-3.6 9129=56, 9130/10097=38...(23) QG2 ILE 101 + QE MET 59 OK 80 97 85 96 1.9-3.8 10181/9200=42...(23) QD1 LEU 64 - QE MET 59 poor 19 95 20 - 2.9-4.7 QD2 LEU 97 - QE MET 59 far 3 68 5 - 3.4-5.4 QG2 ILE 56 - QE MET 59 far 0 99 0 - 6.6-7.4 QG2 ILE 83 - QE MET 59 far 0 89 0 - 8.7-9.7 QG2 ILE 136 - QE MET 59 far 0 97 0 - 9.6-10.6 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 6 assignments used, quality = 1.00: QD2 LEU 108 + QE MET 59 OK 96 99 100 97 1.9-3.1 10170=46, 2.1/10404=37...(16) QD1 LEU 108 + QE MET 59 OK 91 97 95 99 2.6-4.0 9196/9200=64, 10169=47...(17) QG2 VAL 73 - QE MET 59 far 0 85 0 - 6.6-7.9 QD2 LEU 87 - QE MET 59 far 0 65 0 - 8.4-11.5 QD2 LEU 72 - QE MET 59 far 0 71 0 - 8.5-10.2 QD1 LEU 72 - QE MET 59 far 0 81 0 - 9.1-10.7 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 2.4-3.4 4.4/10406=98...(12) H GLN 111 + QE MET 59 OK 74 87 100 85 5.4-6.1 4.7/3647=37...(6) 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 2.7-3.7 3.9=100 Violated in 0 structures by 0.00 A. Peak 10574 from cnoeabs.peaks (0.87, 2.38, 32.38 ppm; 3.68 A increased from 3.46 A): 8 out of 12 assignments used, quality = 1.00: QD1 LEU 97 + HG3 MET 59 OK 95 95 100 99 2.1-3.8 9129/3.4=50...(27) QD1 LEU 97 + HG2 MET 59 OK 91 97 95 100 1.9-4.1 2.1/8378=72, 9129/3.4=50...(27) QD1 ILE 101 + HG3 MET 59 OK 69 89 80 97 2.2-4.5 9181=31, 8319/10413=25...(31) QG2 ILE 101 + HG3 MET 59 OK 63 93 70 96 2.5-5.2 10140/3.7=33...(29) QD1 ILE 101 + HG2 MET 59 OK 62 90 70 97 1.9-4.6 9181=28, 9181/1.8=27...(34) QD2 LEU 97 + HG2 MET 59 OK 57 76 75 100 2.7-5.2 8378=99, ~10109=30...(22) QG2 ILE 101 + HG2 MET 59 OK 50 95 55 97 3.2-5.5 10140/3.7=33, 9186=28...(32) QD2 LEU 97 + HG3 MET 59 OK 22 74 30 99 1.9-5.1 8378/1.8=76, ~10109=30...(21) QD1 LEU 64 - HG3 MET 59 far 10 96 10 - 3.6-6.3 QD1 LEU 64 - HG2 MET 59 far 5 97 5 - 3.9-5.7 QG2 ILE 56 - HG3 MET 59 far 0 99 0 - 5.3-8.7 QG2 ILE 56 - HG2 MET 59 far 0 100 0 - 6.0-8.3 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 6 assignments used, quality = 1.00: QG2 THR 107 + HG3 MET 59 OK 99 99 100 100 2.9-4.8 10567/3.4=60, 9253=54...(18) QG2 THR 107 + HG2 MET 59 OK 80 100 80 100 2.4-5.4 10567/3.4=60, ~10401=46...(18) HG12 ILE 101 + HG2 MET 59 OK 74 99 75 99 3.2-6.1 10132/3.4=44...(28) HG12 ILE 101 + HG3 MET 59 OK 73 97 75 99 2.2-6.2 10132/3.4=44...(26) HG13 ILE 56 - HG3 MET 59 far 0 74 0 - 9.6-13.5 HG12 ILE 56 - HG3 MET 59 far 0 76 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 10576 from cnoeabs.peaks (1.35, 2.38, 32.38 ppm; 5.38 A increased from 4.53 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 60 + HG2 MET 59 OK 98 99 100 99 2.5-5.7 11586/8378=62...(11) QB ALA 60 + HG3 MET 59 OK 96 97 100 99 2.7-5.4 10411/3.7=59...(10) 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 99 99 100 100 2.0-4.6 8285/2.1=55, 8280/3.2=51...(18) HA3 GLY 15 + HG12 ILE 58 OK 95 100 95 100 2.5-6.1 8285/2.1=55, 8280/3.2=51...(18) HA2 GLY 15 + HG13 ILE 58 OK 94 99 95 100 2.0-6.0 ~8285=46, ~8285=45...(18) HA2 GLY 15 + HG12 ILE 58 OK 70 100 70 100 3.5-7.5 ~8285=46, ~8285=45...(18) Violated in 0 structures by 0.00 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 4.5-4.8 8337/3.1=92...(10) Violated in 0 structures by 0.00 A. Peak 10579 from cnoeabs.peaks (8.43, 0.56, 11.03 ppm; 6.04 A increased from 4.83 A): 2 out of 2 assignments used, quality = 1.00: H LYS 61 + QD1 ILE 58 OK 99 99 100 100 5.6-6.2 8295/3.1=99, 3.0/8286=83...(14) H GLY 15 + QD1 ILE 58 OK 68 68 100 100 4.0-6.0 4.2/8287=81, 3.0/8285=55...(13) Violated in 0 structures by 0.00 A. Peak 10580 from cnoeabs.peaks (8.29, 0.58, 16.80 ppm; 4.72 A): 1 out of 3 assignments used, quality = 0.99: H LEU 64 + QG2 ILE 58 OK 99 100 100 100 4.1-4.6 3.6/8281=74, 9812/3.1=73...(7) H THR 18 - QG2 ILE 58 far 0 99 0 - 7.8-10.8 H GLN 25 - QG2 ILE 58 far 0 81 0 - 8.2-9.2 Violated in 0 structures by 0.00 A. Peak 10581 from cnoeabs.peaks (8.44, 1.28, 26.45 ppm; 6.09 A): 2 out of 5 assignments used, quality = 0.87: H GLY 15 + HG13 ILE 58 OK 77 82 95 99 3.2-6.4 ~8285=43, ~8285=42...(13) H GLY 15 + HG12 ILE 58 OK 42 85 50 99 4.0-8.0 ~8285=43, ~8285=42...(13) H LYS 61 - HG13 ILE 58 poor 18 89 20 - 6.1-6.8 H LYS 61 - HG12 ILE 58 far 0 92 0 - 6.7-7.3 H GLU 75 - HG LEU 87 far 0 27 0 - 8.3-10.3 Violated in 1 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 4.7-5.1 ~8295=90, ~8322=89...(9) 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 4.3-4.7 3.6/8293=86, 4.5/1568=83...(7) 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 7 assignments used, quality = 0.96: HZ PHE 23 + HG12 ILE 58 OK 80 100 95 84 3.5-6.2 9813/2.1=75...(5) HZ PHE 23 + HG13 ILE 58 OK 80 99 95 85 3.5-6.6 9813/2.1=75...(5) HD2 HIS 14 - HG12 ILE 58 far 5 92 5 - 5.3-12.8 HD2 HIS 14 - HG13 ILE 58 lone 0 89 25 2 4.6-11.2 HE21 GLN 111 - HG12 ILE 58 far 0 100 0 - 8.6-10.7 HE21 GLN 25 - HG13 ILE 58 far 0 94 0 - 9.6-12.8 HE21 GLN 62 - HG13 ILE 58 far 0 68 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 10585 from cnoeabs.peaks (7.15, 1.65, 31.87 ppm; 5.79 A increased from 5.15 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 115 + HB2 PRO 57 OK 100 100 100 100 4.9-5.6 10422/1.8=93...(9) QD PHE 106 - HB2 PRO 57 far 0 89 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 10586 from cnoeabs.peaks (8.01, 2.18, 31.87 ppm; 5.10 A): 3 out of 3 assignments used, quality = 0.96: H ILE 58 + HB3 PRO 57 OK 81 81 100 100 4.2-4.5 3.9=100 H GLN 47 + HB2 MET 46 OK 62 62 100 100 2.6-4.2 4.6=100 H THR 51 + HB2 MET 46 OK 49 90 80 68 3.9-5.8 8217/1084=62, 1047/3.0=16 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 3 assignments used, quality = 0.87: H MET 46 + HB2 MET 46 OK 83 83 100 100 2.7-3.6 4.0=100 H GLN 111 + HB3 PRO 57 OK 23 83 100 28 5.4-6.2 9849/10500=17...(3) H CYS 121 - HB2 MET 46 far 0 88 0 - 8.5-12.9 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 = 0.96: QE TYR 115 + HB3 PRO 57 OK 96 97 100 99 3.7-4.5 9350=67, 9352/2.3=65...(9) QD TYR 117 - HB2 MET 46 far 0 62 0 - 6.9-10.1 QE TYR 115 - HB2 MET 46 far 0 84 0 - 7.2-8.6 Violated in 0 structures by 0.00 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 2.7-3.6 9352=97, 9350/2.3=75...(10) 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 4.3-4.3 ~11020=75, ~10621=74...(16) HA3 GLY 77 - HD2 LYS 76 far 0 42 0 - 6.5-7.1 HA ASP 65 - HG3 PRO 57 far 0 63 0 - 6.9-7.5 HA TYR 70 - HD2 LYS 76 far 0 79 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 10592 from cnoeabs.peaks (0.58, 1.78, 27.60 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.95: QD1 LEU 66 + HG2 PRO 57 OK 95 99 100 96 3.6-4.3 9683/11020=49, ~8402=40...(9) QD1 ILE 58 - HG2 PRO 57 far 0 68 0 - 6.2-6.9 QD1 ILE 56 - HG2 PRO 57 far 0 95 0 - 6.3-6.7 QG2 ILE 58 - HG2 PRO 57 far 0 99 0 - 7.8-7.9 Violated in 1 structures by 0.00 A. Peak 10593 from cnoeabs.peaks (0.63, 1.67, 31.76 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.72: QD2 LEU 64 + HB2 PRO 57 OK 72 72 100 100 2.7-3.4 9879/2.3=81...(26) QD1 LEU 126 - HB VAL 71 far 0 99 0 - 8.4-9.0 QD2 LEU 64 - HB VAL 71 far 0 100 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 10594 from cnoeabs.peaks (0.56, 4.41, 62.67 ppm; 4.97 A): 1 out of 3 assignments used, quality = 0.92: QD1 ILE 58 + HA PRO 57 OK 92 100 100 92 4.2-4.6 1585/3.6=64...(6) QG2 ILE 58 - HA PRO 57 far 0 81 0 - 5.5-5.6 QD1 LEU 66 - HA PRO 57 far 0 85 0 - 6.7-7.3 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 3 assignments used, quality = 1.00: QD2 LEU 26 + QD1 ILE 56 OK 100 100 100 100 2.2-3.2 10911=87, 2.1/10597=47...(30) QG2 VAL 53 - QD1 ILE 56 far 0 71 0 - 4.7-6.2 HG2 ARG 35 - QD1 ILE 56 far 0 98 0 - 7.7-9.1 Violated in 0 structures by 0.00 A. Peak 10597 from cnoeabs.peaks (1.67, 0.60, 11.24 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.85: HG LEU 26 + QD1 ILE 56 OK 85 85 100 100 1.9-2.5 2.1/10595=88, 11464=68...(23) HB2 PRO 57 - QD1 ILE 56 far 0 83 0 - 7.2-7.4 HB2 LEU 95 - QD1 ILE 56 far 0 100 0 - 8.5-9.4 HB2 LYS 114 - QD1 ILE 56 far 0 85 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 10598 from cnoeabs.peaks (6.72, 1.69, 26.81 ppm; 5.68 A): 1 out of 1 assignment used, quality = 0.97: HZ PHE 43 + HG LEU 26 OK 97 98 100 99 4.3-4.8 10883/2.1=94...(8) Violated in 0 structures by 0.00 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 2.4-2.9 8162/2.2=99...(18) QD1 ILE 91 - QE PHE 38 far 0 78 0 - 9.2-9.8 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 4 assignments used, quality = 1.00: QG2 VAL 53 + HZ PHE 43 OK 99 99 100 100 4.1-5.1 9809/2.2=100...(14) QD2 LEU 26 + HZ PHE 43 OK 72 72 100 99 4.1-4.6 2.1/10598=78...(9) HG2 ARG 35 - HZ PHE 43 far 0 84 0 - 6.8-8.1 HB2 LEU 116 - HZ PHE 43 far 0 91 0 - 9.5-10.7 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 2.0-2.8 8130=83, ~4755=78...(13) QD2 LEU 66 + HZ PHE 43 OK 99 99 100 100 2.1-4.3 8394/2.2=99, ~9904=84...(17) HB3 LEU 116 - HZ PHE 43 far 0 91 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 10603 from cnoeabs.peaks (7.82, 0.60, 11.24 ppm; 5.34 A): 1 out of 5 assignments used, quality = 0.99: H LEU 26 + QD1 ILE 56 OK 99 99 100 100 3.9-4.5 10868=99, 6085/10595=85...(9) H TYR 27 - QD1 ILE 56 far 10 100 10 - 5.6-6.2 H ARG 55 - QD1 ILE 56 far 0 85 0 - 5.9-6.7 H TRP 17 - QD1 ILE 56 far 0 89 0 - 7.3-11.4 H SER 44 - QD1 ILE 56 far 0 100 0 - 9.0-10.1 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 1 assignment used, quality = 0.48: H ALA 104 + QG2 ILE 101 OK 48 48 100 100 2.2-3.1 ~9199=45, ~9199=44...(31) 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 4 assignments used, quality = 0.95: * QD PHE 23 + QG2 ILE 56 OK 95 100 100 95 3.4-4.6 3.8/11200=49...(9) QD TYR 112 - QG2 ILE 56 far 0 99 0 - 7.7-8.9 QD PHE 38 - QG2 ILE 56 far 0 68 0 - 8.4-9.3 H LEU 29 - QG2 ILE 56 far 0 65 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 10606 from cnoeabs.peaks (6.71, 0.86, 17.79 ppm; 6.48 A): 1 out of 2 assignments used, quality = 0.98: HZ PHE 43 + QG2 ILE 56 OK 98 99 100 99 4.7-5.8 8260/1463=93...(6) QE TYR 27 - QG2 ILE 56 far 0 93 0 - 7.3-9.3 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 = 0.78: QE PHE 23 + QG2 ILE 56 OK 78 78 100 100 2.5-4.4 2.2/10430=100...(9) Violated in 0 structures by 0.00 A. Peak 10608 from cnoeabs.peaks (4.03, 0.86, 17.79 ppm; 4.06 A): 2 out of 8 assignments used, quality = 0.97: HA VAL 63 + QG2 ILE 56 OK 95 99 100 96 2.8-3.7 8284/10135=58...(15) HB THR 107 + QG2 ILE 101 OK 36 39 100 92 3.6-4.1 9243=51, 2.1/9245=49...(8) HB2 SER 103 - QG2 ILE 101 far 0 33 0 - 4.6-5.7 HB3 SER 100 - QG2 ILE 101 far 0 33 0 - 6.7-7.1 HA GLN 25 - QG2 ILE 56 far 0 97 0 - 7.6-8.0 HA LYS 24 - QG2 ILE 56 far 0 65 0 - 8.2-9.3 HA VAL 63 - QG2 ILE 101 far 0 47 0 - 8.6-9.4 HB THR 107 - QG2 ILE 56 far 0 90 0 - 9.3-9.9 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 6 assignments used, quality = 1.00: * H ARG 55 + HG3 ARG 55 OK 98 100 100 98 2.4-4.6 5.1=66, 4.0/1423=36...(13) H ARG 55 + HG2 ARG 55 OK 88 100 90 98 2.0-4.8 5.1=66, 4.0/1416=36...(13) H THR 110 + HG2 ARG 109 OK 36 36 100 99 2.9-4.6 7308/2.8=63, 7307/2.8=60...(12) H ALA 135 - HG2 ARG 109 far 0 41 0 - 8.2-10.1 H TRP 17 - HG3 ARG 55 far 0 100 0 - 8.2-16.2 H TRP 17 - HG2 ARG 55 far 0 100 0 - 8.4-16.7 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 4 assignments used, quality = 0.85: H ILE 56 + HG3 ARG 55 OK 70 100 85 82 2.4-4.9 1414/3.0=66...(4) H ILE 56 + HG2 ARG 55 OK 49 100 60 82 2.0-5.0 1414/3.0=66...(4) H VAL 53 - HG2 ARG 55 far 0 65 0 - 7.8-11.2 H VAL 53 - HG3 ARG 55 far 0 65 0 - 8.3-10.7 Violated in 0 structures by 0.00 A. Peak 10611 from cnoeabs.peaks (8.89, 1.54, 26.43 ppm; 5.64 A): 1 out of 2 assignments used, quality = 0.31: H MET 113 + HG2 ARG 109 OK 31 33 100 96 3.8-5.4 7388/9336=53...(9) H ASN 84 - HG2 ARG 109 far 0 46 0 - 7.2-9.6 Violated in 0 structures by 0.00 A. Peak 10622 from cnoeabs.peaks (4.82, 2.75, 39.70 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 54 + HB2 ASN 54 OK 100 100 100 100 2.3-2.7 3.0=100 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 1 assignment used, quality = 1.00: * HA ASN 54 + HB3 ASN 54 OK 100 100 100 100 3.0-3.0 3.0=100 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 2.3-3.5 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): 3 out of 4 assignments used, quality = 0.84: H GLN 47 + HA PRO 52 OK 51 51 100 100 2.9-3.8 2.9/9810=99...(15) H GLN 47 + HA VAL 53 OK 44 99 45 98 6.7-7.6 8184/1397=84, ~10713=64...(7) H THR 51 + HA PRO 52 OK 41 41 100 100 4.2-4.7 8205/3.6=82, 8206/3.6=82...(8) H THR 51 - HA VAL 53 far 0 89 0 - 7.5-8.0 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 2.0-3.7 10631/2.1=97, ~10632=77...(17) QD TYR 115 + HB VAL 53 OK 63 63 100 100 4.0-4.9 ~8237=81, ~9835=79...(21) H GLU 81 - HB2 GLU 131 far 0 67 0 - 7.7-7.9 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 3.4-4.9 10632/2.1=78...(13) HD22 ASN 128 + HB2 GLU 131 OK 54 54 100 100 3.9-4.0 9512=79, 9511/2.9=55...(22) QD PHE 38 - HB VAL 53 far 0 83 0 - 8.8-10.3 HD22 ASN 130 - HB2 GLU 131 far 0 54 0 - 9.4-9.5 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 5 assignments used, quality = 0.96: QD PHE 43 + HA VAL 53 OK 95 95 100 100 4.7-5.3 10633/1397=98, ~10632=89...(21) QD PHE 43 + HA PRO 52 OK 25 46 100 53 5.2-6.2 10633/1385=29...(4) H ARG 49 - HA PRO 52 poor 11 33 100 32 5.7-6.5 7392/9810=18...(4) H LYS 114 - HA VAL 53 far 0 81 0 - 9.1-9.8 H ARG 49 - HA VAL 53 far 0 76 0 - 9.5-10.5 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 3 assignments used, quality = 1.00: QE PHE 43 + HA VAL 53 OK 100 100 100 100 5.5-6.3 11219/3.2=99...(13) QE PHE 43 - HA PRO 52 far 3 52 5 - 7.1-8.1 HZ PHE 45 - HA PRO 52 far 0 44 0 - 9.3-10.8 Violated in 0 structures by 0.00 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 97 100 100 2.9-3.6 2.2/10632=72...(20) QD PHE 43 - QG1 VAL 63 far 0 60 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 10632 from cnoeabs.peaks (7.00, 0.91, 22.18 ppm; 3.55 A): 1 out of 3 assignments used, quality = 0.99: * QE PHE 43 + QG1 VAL 53 OK 99 100 100 100 2.4-3.6 2.2/10631=61...(16) HH2 TRP 17 - QG1 VAL 63 far 0 65 0 - 4.4-13.0 QE PHE 43 - QG1 VAL 63 far 0 65 0 - 8.1-8.5 Violated in 3 structures by 0.01 A. Peak 10633 from cnoeabs.peaks (7.36, 1.05, 21.00 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 43 + QG2 VAL 53 OK 99 99 100 100 1.9-2.4 2.2/9809=66...(21) H LYS 114 - QG2 VAL 53 far 0 63 0 - 6.7-7.8 H ASP 41 - QG2 VAL 53 far 0 78 0 - 7.8-8.9 Violated in 0 structures by 0.00 A. Peak 10634 from cnoeabs.peaks (6.72, 0.91, 22.18 ppm; 4.15 A): 1 out of 4 assignments used, quality = 1.00: HZ PHE 43 + QG1 VAL 53 OK 100 100 100 100 3.4-4.4 2.2/10632=83...(14) QE TYR 27 - QG1 VAL 53 far 0 71 0 - 6.0-8.4 HZ PHE 43 - QG1 VAL 63 far 0 64 0 - 8.0-8.5 QE TYR 27 - QG1 VAL 63 far 0 39 0 - 8.2-9.7 Violated in 2 structures by 0.02 A. Peak 10635 from cnoeabs.peaks (6.62, 0.91, 22.18 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.55: QE PHE 23 + QG1 VAL 63 OK 55 63 100 88 2.0-4.4 2.2/8238=62, ~9835=38...(6) QE PHE 23 - QG1 VAL 53 far 0 99 0 - 5.1-7.4 Violated in 1 structures by 0.01 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: QE TYR 27 - QG2 VAL 53 far 0 89 0 - 7.2-9.4 HE22 GLN 111 - QG2 VAL 53 far 0 81 0 - 8.5-10.5 QE TYR 70 - QG2 VAL 53 far 0 60 0 - 9.0-10.3 Violated in 20 structures by 2.35 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 0 98 0 - 7.0-9.6 Violated in 20 structures by 3.28 A. Peak 10638 from cnoeabs.peaks (1.49, 1.03, 21.21 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.96: HD3 LYS 114 + QG2 THR 110 OK 96 100 100 96 2.1-4.0 1.8/9290=78, 3.6/9289=38...(9) HG3 PRO 57 - QG2 THR 110 far 0 68 0 - 7.8-8.5 Violated in 1 structures by 0.00 A. Peak 10640 from cnoeabs.peaks (2.41, 3.26, 50.40 ppm; 6.12 A): 3 out of 4 assignments used, quality = 0.99: QE MET 46 + HD2 PRO 52 OK 97 97 100 100 5.0-5.6 10700/4.6=85...(7) HG2 GLN 47 + HD2 PRO 52 OK 48 87 55 100 5.5-7.7 3.6/10673=84...(9) HG2 MET 46 + HD2 PRO 52 OK 38 85 50 91 5.9-7.5 10715/3.0=59...(6) HG3 GLN 47 - HD2 PRO 52 far 0 87 0 - 6.9-7.9 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 12 assignments used, quality = 1.00: HG2 MET 46 + HA PRO 52 OK 93 95 100 98 2.5-3.7 10715/2.3=83...(12) QE MET 46 + HA PRO 52 OK 90 90 100 100 3.1-4.2 10453/3.6=84...(9) HG2 GLN 47 + HA PRO 52 OK 73 73 100 100 4.1-6.1 3.6/8174=97, ~10678=72...(11) HG3 GLN 47 + HA PRO 52 OK 73 73 100 100 4.9-6.0 1.8/10680=100...(9) HG2 MET 46 + HA VAL 53 OK 46 46 100 100 4.7-5.8 10707/3.2=89...(34) QE MET 46 + HA VAL 53 OK 43 43 100 100 2.6-4.0 10492/3.2=85...(19) HG2 MET 59 - HA THR 99 far 8 80 10 - 6.4-10.1 HG3 MET 59 - HA THR 99 far 0 86 0 - 7.1-10.1 HB ILE 91 - HA THR 99 far 0 86 0 - 7.6-8.7 HG2 GLN 47 - HA VAL 53 far 0 32 0 - 8.2-10.3 HG3 GLN 47 - HA VAL 53 far 0 32 0 - 9.1-10.3 HB3 PRO 118 - HA PRO 52 far 0 89 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 10642 from cnoeabs.peaks (3.81, 2.05, 32.05 ppm; 4.82 A): 1 out of 3 assignments used, quality = 0.87: HA GLN 47 + HB2 PRO 52 OK 87 87 100 100 2.1-2.9 10674=80, 10457/2.3=76...(15) HA3 GLY 50 - HB2 PRO 52 far 0 99 0 - 5.4-7.6 HA TYR 27 - HB2 PRO 33 far 0 45 0 - 9.3-11.2 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 2 assignments used, quality = 0.99: HA3 GLY 50 + HD3 PRO 52 OK 93 98 95 100 2.9-4.9 1.8/9831=67, 3.6/8205=65...(12) HA GLN 47 + HD3 PRO 52 OK 91 92 100 99 2.3-3.2 10674/3.0=65...(11) 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 5.0-5.3 6484/8206=100, 8189=100...(13) 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 3.6-4.0 8192=97, 6484/6489=91...(13) H GLU 122 - QG2 THR 51 far 0 85 0 - 8.8-10.1 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 = 0.98: HE ARG 49 + QG2 THR 51 OK 98 98 100 100 1.8-5.5 2.9/8216=87, 3.9/8226=78...(9) HE21 GLN 47 - QG2 THR 51 far 0 100 0 - 7.2-8.7 Violated in 1 structures by 0.00 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 far 0 100 0 - 7.1-7.9 Violated in 0 structures by 0.00 A. Peak 10648 from cnoeabs.peaks (7.12, 0.96, 19.03 ppm; 5.21 A increased from 4.90 A): 1 out of 2 assignments used, quality = 0.95: QE PHE 45 + QG2 THR 51 OK 95 100 100 95 4.7-5.1 9828/8216=59...(7) QD TYR 117 - QG2 THR 51 poor 7 73 30 32 5.1-6.5 4.6/8213=26...(3) Violated in 0 structures by 0.00 A. Peak 10649 from cnoeabs.peaks (7.02, 0.96, 19.03 ppm; 6.35 A increased from 5.35 A): 1 out of 2 assignments used, quality = 0.92: HZ PHE 45 + QG2 THR 51 OK 92 97 100 94 5.7-6.2 2.2/10648=90...(4) QE PHE 43 - QG2 THR 51 far 0 78 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 10650 from cnoeabs.peaks (6.64, 0.96, 19.03 ppm; 4.70 A): 0 out of 0 assignments used, quality = 0.00: Peak 10651 from cnoeabs.peaks (4.26, 0.96, 19.03 ppm; 4.70 A increased from 3.96 A): 2 out of 3 assignments used, quality = 1.00: HA2 GLY 50 + QG2 THR 51 OK 100 100 100 100 4.2-4.8 3.6/6489=82, 2.9/8192=73...(10) HA ARG 49 + QG2 THR 51 OK 92 97 95 100 4.2-5.0 3.6/8192=65, 10466=63...(10) HA PRO 118 - QG2 THR 51 far 0 87 0 - 6.0-7.4 Violated in 0 structures by 0.00 A. Peak 10652 from cnoeabs.peaks (4.26, 4.36, 69.71 ppm; 5.01 A increased from 4.22 A): 1 out of 3 assignments used, quality = 0.99: HA2 GLY 50 + HB THR 51 OK 99 100 100 99 4.7-5.1 10657/2.1=64, ~8192=54...(8) HA ARG 49 - HB THR 51 far 0 97 0 - 6.4-7.1 HA PRO 118 - HB THR 51 far 0 87 0 - 8.8-10.8 Violated in 1 structures by 0.00 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 2.9-4.9 9831/1.8=99, 8205/3.6=97...(12) 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 4.2-4.9 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 6489/3.6=95, 8192/2.9=92...(10) 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 4.2-5.0 10670/2.9=89...(10) 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 2.0-3.6 8226/3.0=99...(12) HB2 LEU 108 - HB3 ARG 109 poor 16 20 100 81 5.2-6.1 4.4/7293=76...(3) 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 3.4-4.2 8227/1.8=97, 8226/3.0=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 = 0.98: QG2 THR 51 + HD3 ARG 49 OK 98 98 100 100 2.1-4.0 8216=97, 8226/3.0=68...(16) QD1 LEU 116 - HD3 ARG 49 far 0 81 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 10662 from cnoeabs.peaks (8.52, 1.74, 30.11 ppm; 5.97 A): 3 out of 4 assignments used, quality = 0.97: H LYS 48 + HB2 ARG 49 OK 93 93 100 100 4.4-6.1 6453/6464=91...(7) H GLN 111 + HB3 ARG 109 OK 37 37 100 100 5.1-6.3 3.4/7308=74, ~7307=73...(9) H LEU 108 + HB3 ARG 109 OK 33 35 100 93 4.7-5.2 7284/4.0=86, 7303/4.6=36...(5) H MET 46 - HB2 ARG 49 far 5 90 5 - 4.5-7.5 Violated in 0 structures by 0.00 A. Peak 10663 from cnoeabs.peaks (8.53, 1.34, 30.11 ppm; 6.42 A): 1 out of 2 assignments used, quality = 0.89: H LYS 48 + HB3 ARG 49 OK 89 89 100 100 5.2-6.1 4.6/6465=92...(7) H MET 46 - HB3 ARG 49 poor 19 95 20 - 6.1-7.6 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 1 assignment used, quality = 1.00: H ARG 49 + HD2 ARG 49 OK 100 100 100 100 3.8-4.9 6468=100, 6466/3.0=90...(14) Violated in 1 structures by 0.00 A. Peak 10665 from cnoeabs.peaks (7.00, 2.07, 44.17 ppm; 5.14 A): 1 out of 1 assignment used, quality = 0.98: HZ PHE 45 + HD2 ARG 49 OK 98 99 100 100 3.0-5.2 2.2/9804=81, ~9828=65...(9) Violated in 1 structures by 0.00 A. Peak 10666 from cnoeabs.peaks (7.10, 3.08, 44.17 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.89: QE PHE 45 + HD3 ARG 49 OK 89 89 100 100 2.7-4.1 9804/1.8=78...(15) 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 3.5-5.3 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 3 assignments used, quality = 0.93: H ARG 49 + HD3 ARG 49 OK 93 93 100 100 4.0-4.5 6466/3.0=85, 6458/3.0=83...(16) QD PHE 43 - HD3 ARG 49 far 0 78 0 - 8.1-10.4 H LYS 114 - HD3 ARG 49 far 0 96 0 - 9.6-11.9 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 2.3-2.8 2.9=100 HE21 GLN 47 - HD3 ARG 49 far 0 99 0 - 9.5-11.4 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 2 assignments used, quality = 0.99: HA PHE 45 + HG3 LYS 48 OK 99 100 100 100 2.9-5.0 1020/2.9=83, 8186/1.8=71...(9) HA PHE 43 - HG3 LYS 48 far 0 90 0 - 7.5-10.4 Violated in 0 structures by 0.00 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 2.3-3.2 3.0/10674=92...(11) HB2 PHE 45 - HA GLN 47 far 0 65 0 - 7.3-7.9 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 3.9-4.5 3.0/10674=83...(11) 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 2.1-2.9 2.3/8174=61, 10458=59...(14) HD2 ARG 49 - HA GLN 47 far 0 87 0 - 6.9-8.2 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 - 5.6-6.0 HB2 PRO 118 - HA GLN 47 far 0 89 0 - 9.1-11.0 Violated in 20 structures by 1.89 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 1.9-2.5 10674/2.9=70, ~8174=53...(26) Violated in 0 structures by 0.00 A. Peak 10680 from cnoeabs.peaks (4.09, 2.42, 33.10 ppm; 4.33 A): 1 out of 6 assignments used, quality = 0.47: HA PRO 52 + HG2 GLN 47 OK 47 100 50 94 4.1-6.1 8174/3.6=58...(12) HA PRO 52 - HG3 GLN 47 far 0 100 0 - 4.9-6.0 HA LEU 132 - HG3 GLN 133 far 0 85 0 - 7.1-7.2 HA LEU 132 - HG2 GLN 133 far 0 86 0 - 7.8-7.9 HA VAL 53 - HG2 GLN 47 far 0 93 0 - 8.2-10.3 HA VAL 53 - HG3 GLN 47 far 0 93 0 - 9.1-10.3 Violated in 17 structures by 0.71 A. Peak 10681 from cnoeabs.peaks (7.38, 3.90, 57.09 ppm; 4.94 A): 1 out of 1 assignment used, quality = 1.00: H ARG 49 + HA MET 46 OK 100 100 100 100 3.2-3.3 6466/11506=71...(13) 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 3.1-3.7 6382/2.9=61, 8172/4.1=60...(9) Violated in 0 structures by 0.00 A. Peak 10683 from cnoeabs.peaks (6.99, 2.42, 18.74 ppm; 5.54 A increased from 4.93 A): 1 out of 3 assignments used, quality = 0.99: QE PHE 43 + QE MET 46 OK 99 99 100 100 4.7-5.4 9809/10699=90...(8) HZ PHE 45 - QE MET 46 far 0 85 0 - 6.5-7.9 QD PHE 38 - QE MET 46 far 0 68 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 10684 from cnoeabs.peaks (8.01, 2.42, 18.74 ppm; 5.02 A increased from 4.46 A): 2 out of 2 assignments used, quality = 1.00: H THR 51 + QE MET 46 OK 99 99 100 100 4.6-4.8 8217=98, 4.0/10700=77...(9) H GLN 47 + QE MET 46 OK 90 90 100 100 4.3-4.9 3.0/1082=72, 3.6/1083=70...(18) 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 4.2-4.5 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; 5.30 A increased from 4.99 A): 2 out of 2 assignments used, quality = 1.00: H LEU 116 + QE MET 46 OK 93 93 100 100 4.6-5.1 3.6/10696=94...(11) H TYR 117 + QE MET 46 OK 93 99 100 94 4.9-5.3 9390/10696=66...(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 2.6-4.1 1396/10699=91...(10) H ILE 56 - QE MET 46 far 0 68 0 - 8.5-9.3 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 5 assignments used, quality = 1.00: HB2 PHE 43 + HG3 MET 46 OK 95 96 100 100 4.9-6.4 ~971=69, ~9187=68...(17) HB3 MET 46 + HG3 MET 46 OK 78 78 100 100 2.5-3.0 3.0=100 HB3 TYR 115 + HG3 MET 46 OK 69 99 70 100 5.3-8.0 ~10482=86, ~10691=85...(19) HB3 GLU 120 - HG3 MET 46 far 0 65 0 - 9.3-11.8 HB3 TYR 70 - HG3 MET 46 far 0 57 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 10689 from cnoeabs.peaks (2.12, 2.42, 18.74 ppm; 4.18 A increased from 3.52 A): 1 out of 3 assignments used, quality = 0.83: HB VAL 53 + QE MET 46 OK 83 83 100 100 3.7-4.1 2.1/10699=96...(19) HG3 PRO 118 - QE MET 46 poor 17 85 20 - 4.3-5.1 HG2 GLN 111 - QE MET 46 far 0 97 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 10691 from cnoeabs.peaks (2.94, 2.42, 18.74 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.96: HB2 TYR 115 + QE MET 46 OK 96 97 100 100 3.4-4.2 2.9/10696=88...(15) HE3 LYS 48 - QE MET 46 far 0 99 0 - 8.4-10.7 HE2 LYS 48 - QE MET 46 far 0 97 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 10693 from cnoeabs.peaks (3.09, 2.42, 18.74 ppm; 5.88 A increased from 5.23 A): 1 out of 2 assignments used, quality = 0.98: HD3 ARG 49 + QE MET 46 OK 98 99 100 99 3.7-5.7 3.0/10491=83...(8) HA TYR 119 - QE MET 46 far 0 100 0 - 7.5-8.0 Violated in 0 structures by 0.00 A. Peak 10694 from cnoeabs.peaks (4.08, 2.42, 18.74 ppm; 4.09 A): 2 out of 4 assignments used, quality = 1.00: HA VAL 53 + QE MET 46 OK 100 100 100 100 2.6-4.0 1397/10699=79...(22) HA PRO 52 + QE MET 46 OK 84 90 100 93 3.1-4.2 10456=45, 3.6/10687=40...(11) HD3 PRO 118 - QE MET 46 far 0 89 0 - 4.8-5.6 HB THR 110 - QE MET 46 far 0 71 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 10695 from cnoeabs.peaks (4.38, 2.42, 18.74 ppm; 3.33 A): 0 out of 2 assignments used, quality = 0.00: HB THR 51 - QE MET 46 far 0 81 0 - 4.1-4.5 HA PRO 57 - QE MET 46 far 0 71 0 - 9.5-10.3 Violated in 20 structures by 1.00 A. Peak 10696 from cnoeabs.peaks (4.53, 2.42, 18.74 ppm; 3.00 A): 1 out of 1 assignment used, quality = 0.81: HA TYR 115 + QE MET 46 OK 81 87 100 93 1.8-1.9 10277=53, 3.7/8170=30...(12) Violated in 0 structures by 0.00 A. Peak 10697 from cnoeabs.peaks (2.80, 2.42, 18.74 ppm; 4.75 A): 0 out of 6 assignments used, quality = 0.00: HE3 LYS 114 - QE MET 46 far 0 87 0 - 5.2-6.1 HB3 TYR 119 - QE MET 46 far 0 83 0 - 5.7-6.2 HB3 ASN 54 - QE MET 46 far 0 60 0 - 6.1-7.7 HG3 GLN 111 - QE MET 46 far 0 78 0 - 9.2-10.2 HB3 ASP 41 - QE MET 46 far 0 100 0 - 9.3-9.9 HB2 ASP 41 - QE MET 46 far 0 57 0 - 9.6-10.8 Violated in 18 structures by 0.25 A. Peak 10698 from cnoeabs.peaks (1.41, 2.42, 18.74 ppm; 5.07 A): 2 out of 5 assignments used, quality = 0.83: HB3 LYS 114 + QE MET 46 OK 61 63 100 98 4.5-5.1 1.8/10490=70...(6) HG2 ARG 49 + QE MET 46 OK 57 71 100 80 4.6-5.0 3.0/10693=54...(6) HG LEU 116 - QE MET 46 far 10 98 10 - 5.3-6.0 HD2 LYS 114 - QE MET 46 far 0 100 0 - 6.7-8.1 HB2 LEU 69 - QE MET 46 far 0 63 0 - 9.8-10.3 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 1.8-2.0 2.1/10493=34, 8245=32...(23) HG3 LYS 114 - QE MET 46 far 0 100 0 - 6.1-7.0 HB2 LEU 116 - QE MET 46 far 0 85 0 - 6.7-7.1 QG2 THR 110 - QE MET 46 far 0 73 0 - 7.9-8.6 QD2 LEU 26 - QE MET 46 far 0 83 0 - 8.3-8.9 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 = 0.78: QG2 THR 51 + QE MET 46 OK 78 85 100 92 2.2-2.9 2.1/10487=43...(14) QG2 VAL 63 - QE MET 46 far 0 93 0 - 8.9-9.5 QD1 LEU 29 - QE MET 46 far 0 81 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 10701 from cnoeabs.peaks (0.51, 2.42, 18.74 ppm; 4.07 A increased from 3.83 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 42 + QE MET 46 OK 98 99 100 100 3.9-4.1 8147=59, 8151/3.3=53...(16) Violated in 1 structures by 0.00 A. Peak 10702 from cnoeabs.peaks (0.32, 2.42, 18.74 ppm; 5.16 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 42 + QE MET 46 OK 97 97 100 100 4.0-4.9 2.1/10701=95...(16) Violated in 0 structures by 0.00 A. Peak 10704 from cnoeabs.peaks (7.30, 2.19, 31.86 ppm; 6.44 A increased from 5.42 A): 2 out of 2 assignments used, quality = 0.96: QD TYR 115 + HB3 PRO 57 OK 84 84 100 100 5.6-6.3 2.2/9350=97, ~9352=81...(16) QD TYR 115 + HB2 MET 46 OK 73 97 75 100 5.5-7.2 8170/1084=99...(9) Violated in 0 structures by 0.00 A. Peak 10705 from cnoeabs.peaks (8.54, 2.19, 31.86 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: H MET 46 + HB2 MET 46 OK 100 100 100 100 2.7-3.6 4.0=100 H GLN 111 + HB3 PRO 57 OK 25 79 100 32 5.4-6.2 9849/10500=22...(3) H CYS 121 - HB2 MET 46 far 0 100 0 - 8.5-12.9 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 2 assignments used, quality = 1.00: QG2 VAL 53 + HG2 MET 46 OK 100 100 100 100 2.3-3.1 10699/3.3=86...(29) HB2 LEU 116 - HG2 MET 46 far 0 90 0 - 9.1-10.4 Violated in 0 structures by 0.00 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 3.4-5.1 8151/1.8=99...(14) Violated in 0 structures by 0.00 A. Peak 10709 from cnoeabs.peaks (0.92, 2.39, 34.70 ppm; 5.76 A increased from 5.43 A): 1 out of 1 assignment used, quality = 0.95: QG1 VAL 53 + HG2 MET 46 OK 95 95 100 100 5.0-5.6 2.1/10707=97, ~10699=78...(32) Violated in 0 structures by 0.00 A. Peak 10710 from cnoeabs.peaks (0.88, 2.19, 31.86 ppm; 6.80 A): 3 out of 9 assignments used, quality = 0.97: QG2 ILE 56 + HB3 PRO 57 OK 74 74 100 100 4.6-4.8 8263/1.8=100...(19) QG1 VAL 53 + HB2 MET 46 OK 65 76 85 100 5.7-7.3 10493/1084=99...(20) QD1 LEU 64 + HB3 PRO 57 OK 62 62 100 100 6.1-6.7 2.1/10711=99, ~9879=98...(29) QG1 VAL 53 - HB3 PRO 57 poor 15 62 25 - 6.7-8.0 HB3 LEU 42 - HB2 MET 46 far 9 93 10 - 6.9-8.4 QD1 LEU 97 - HB3 PRO 57 far 0 89 0 - 7.2-8.4 QG2 ILE 101 - HB3 PRO 57 far 0 90 0 - 7.9-9.0 QG1 VAL 63 - HB3 PRO 57 far 0 60 0 - 8.6-8.9 QD1 ILE 101 - HB3 PRO 57 far 0 89 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 10711 from cnoeabs.peaks (0.61, 2.19, 31.86 ppm; 5.33 A): 1 out of 4 assignments used, quality = 0.78: QD2 LEU 64 + HB3 PRO 57 OK 78 78 100 100 3.8-4.2 8268/2.3=92, 9879/2.3=87...(27) QD1 ILE 56 - HB3 PRO 57 far 0 70 0 - 7.2-7.4 QD1 ILE 56 - HB2 MET 46 far 0 85 0 - 9.5-11.7 QD2 LEU 79 - HB2 MET 46 far 0 100 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 10712 from cnoeabs.peaks (1.04, 2.19, 31.86 ppm; 6.80 A): 1 out of 6 assignments used, quality = 0.96: QG2 VAL 53 + HB2 MET 46 OK 96 96 100 100 3.2-4.7 10492/1084=99...(16) QG2 THR 110 - HB3 PRO 57 lone 11 83 90 15 6.4-7.1 4.4/10705=13 HG3 LYS 114 - HB3 PRO 57 far 0 83 0 - 7.4-9.0 QG2 VAL 53 - HB3 PRO 57 far 0 82 0 - 7.6-8.7 HB2 LEU 116 - HB2 MET 46 far 0 99 0 - 8.5-10.9 HG3 LYS 114 - HB2 MET 46 far 0 97 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 10715 from cnoeabs.peaks (2.04, 2.39, 34.70 ppm; 5.91 A increased from 4.98 A): 1 out of 1 assignment used, quality = 0.89: HB2 PRO 52 + HG2 MET 46 OK 89 90 100 99 4.7-5.7 ~10453=47, 2.3/10456=42...(16) Violated in 0 structures by 0.00 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 3.5-5.0 6388/6382=95...(9) HE2 LYS 123 + QD PHE 45 OK 40 58 100 68 3.9-5.2 10331=42, 1.8/10330=31...(4) HB2 GLN 47 - QD PHE 45 far 0 73 0 - 7.2-8.1 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 2.2-3.4 10738/2.2=100, 8161=93...(15) 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 = 0.95: H MET 46 + QD PHE 45 OK 86 86 100 100 2.2-3.0 4.8=100 H LYS 48 + QD PHE 45 OK 63 83 95 80 5.2-5.9 6431/3.1=71...(3) H CYS 121 - QD PHE 45 far 0 77 0 - 7.4-8.6 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 3.7-4.0 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 3 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 - 9.0-9.5 H CYS 121 - HB3 PHE 45 far 0 100 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 10721 from cnoeabs.peaks (8.53, 3.51, 38.81 ppm; 5.28 A): 1 out of 3 assignments used, quality = 0.99: H MET 46 + HB2 PHE 45 OK 99 99 100 100 2.4-3.0 4.4=100 H LYS 48 - HB2 PHE 45 far 0 73 0 - 5.6-6.1 H CYS 121 - HB2 PHE 45 far 0 96 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 10722 from cnoeabs.peaks (4.78, 7.13, 130.92 ppm; 6.80 A increased from 6.16 A): 1 out of 1 assignment used, quality = 0.41: HA TYR 117 + QE PHE 45 OK 41 56 100 73 6.6-6.9 4.8/9425=42...(4) Violated in 14 structures by 0.05 A. Peak 10728 from cnoeabs.peaks (6.72, 4.16, 62.87 ppm; 4.80 A): 0 out of 4 assignments used, quality = 0.00: QE TYR 27 - HB2 SER 44 far 0 71 0 - 9.2-10.8 HZ PHE 43 - HB3 SER 44 far 0 100 0 - 9.3-11.3 QE TYR 27 - HB3 SER 44 far 0 71 0 - 9.3-10.9 HZ PHE 43 - HB2 SER 44 far 0 100 0 - 9.5-10.4 Violated in 20 structures by 3.25 A. Peak 10729 from cnoeabs.peaks (7.23, 4.16, 62.87 ppm; 6.47 A increased from 5.45 A): 2 out of 2 assignments used, quality = 0.99: QD PHE 45 + HB2 SER 44 OK 97 99 100 98 5.9-6.3 6368/4.6=87, 2.4/9791=74...(4) QD PHE 45 + HB3 SER 44 OK 52 99 55 96 6.4-7.4 6368/4.6=87, ~9791=61 Violated in 0 structures by 0.00 A. Peak 10730 from cnoeabs.peaks (7.37, 4.16, 62.87 ppm; 5.37 A increased from 5.06 A): 1 out of 6 assignments used, quality = 0.91: H ASP 41 + HB2 SER 44 OK 91 95 100 96 4.7-5.6 2.9/896=69, ~896=31...(10) H ASP 41 - HB3 SER 44 far 5 95 5 - 5.2-7.0 QD PHE 43 - HB3 SER 44 far 5 92 5 - 5.5-7.1 QD PHE 43 - HB2 SER 44 far 0 92 0 - 5.9-6.6 H ARG 49 - HB2 SER 44 far 0 81 0 - 7.3-9.1 H ARG 49 - HB3 SER 44 far 0 81 0 - 8.0-8.9 Violated in 2 structures by 0.01 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 4.9-5.3 9392/3.8=78, 9391/3.9=78...(7) HB2 LEU 116 - HA LEU 42 far 0 93 0 - 9.0-9.4 Violated in 1 structures by 0.00 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 3.8-4.9 8160/2.1=95...(23) Violated in 3 structures by 0.00 A. Peak 10736 from cnoeabs.peaks (6.93, 0.52, 22.80 ppm; 5.39 A): 0 out of 1 assignment used, quality = 0.00: QD TYR 112 - QD1 LEU 42 far 0 100 0 - 6.6-6.8 Violated in 20 structures by 1.33 A. Peak 10737 from cnoeabs.peaks (7.00, 0.52, 22.80 ppm; 5.15 A): 2 out of 3 assignments used, quality = 0.99: QE PHE 43 + QD1 LEU 42 OK 99 99 100 99 4.0-5.1 8163/2.1=85, 4.8/8157=53...(9) HZ PHE 45 + QD1 LEU 42 OK 39 99 40 99 5.1-6.4 2.2/10738=82...(5) HZ PHE 67 - QD1 LEU 42 far 0 100 0 - 9.5-10.8 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 3.2-4.6 2.2/8161=90...(9) QD TYR 117 - QD1 LEU 42 far 0 65 0 - 6.9-7.2 Violated in 0 structures by 0.00 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 3.8-4.2 9420=98, 4.0/8160=63...(13) H PHE 38 - QD1 LEU 42 far 0 95 0 - 7.6-8.1 H ARG 55 - QD1 LEU 42 far 0 85 0 - 9.7-11.0 Violated in 0 structures by 0.00 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 99 3.7-4.5 9795/8151=59...(11) H CYS 121 - QD1 LEU 42 far 0 100 0 - 6.5-7.3 H ASP 40 - QD1 LEU 42 far 0 60 0 - 7.0-7.2 H LEU 72 - QD1 LEU 42 far 0 73 0 - 9.9-10.4 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 = 0.95: H PHE 43 + QD1 LEU 42 OK 89 89 100 100 3.9-4.3 6329=83, 3.6/947=75...(13) H PHE 45 + QD1 LEU 42 OK 57 85 70 97 4.5-4.9 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 99 3.9-5.0 4729/9893=55...(11) H PHE 67 + QD2 LEU 42 OK 62 63 100 99 4.4-5.2 8132/8122=72...(10) H ARG 35 - QD2 LEU 42 far 0 99 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 10743 from cnoeabs.peaks (8.64, 0.31, 25.30 ppm; 6.07 A): 1 out of 3 assignments used, quality = 1.00: H LEU 42 + QD2 LEU 42 OK 100 100 100 100 4.1-4.2 5.1=100 H LEU 69 - QD2 LEU 42 far 0 99 0 - 6.7-7.2 H ILE 56 - QD2 LEU 42 far 0 85 0 - 9.3-10.3 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 3.2-3.6 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 3.7-3.8 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 2.9-3.9 2.4/918=98, 8161/947=90...(10) H GLU 37 - HA LEU 42 far 0 100 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 10747 from cnoeabs.peaks (6.24, 2.80, 41.76 ppm; 6.14 A): 1 out of 3 assignments used, quality = 0.68: QE TYR 119 + HB3 ASP 41 OK 68 100 100 68 3.4-4.6 8166/4.5=35, 9431=33 QE PHE 38 - HB3 ASP 41 far 9 60 15 - 6.2-7.6 HZ PHE 38 - HB3 ASP 41 far 0 89 0 - 7.6-9.2 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 3.6-3.9 4.4=100 QD PHE 43 + HB2 ASP 40 OK 75 81 100 93 4.7-5.6 ~875=64, ~875=50...(5) QD PHE 43 - HB3 ASN 54 far 0 67 0 - 8.1-9.2 H ARG 109 - HB2 ASN 139 far 0 46 0 - 8.4-10.0 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 2.3-2.5 4.4=100 QD PHE 43 + HB3 ASP 40 OK 78 81 100 97 5.6-6.3 ~875=68, ~875=55...(7) QD PHE 43 - HB2 ASN 54 far 0 67 0 - 7.6-9.7 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 4.1-4.6 6260/3.3=94, ~8129=77...(15) QE PHE 43 + HB3 LEU 39 OK 87 87 100 100 2.2-2.6 4745/3.2=83, ~8130=70...(13) HZ PHE 67 - HB3 LEU 39 far 0 83 0 - 9.7-10.4 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 3.5-3.9 4745/3.2=92, 4755/3.2=72...(10) QD PHE 38 + HB2 LEU 39 OK 71 71 100 100 3.9-4.1 6260/3.3=77, ~8129=73...(15) HZ PHE 67 - HB2 LEU 39 far 0 97 0 - 8.6-9.6 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 2.3-2.6 3.3=100 H ASP 32 - HB2 LEU 39 far 0 100 0 - 9.2-10.1 H GLN 25 - HB2 LEU 39 far 0 99 0 - 10.0-10.7 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 2.3-2.5 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 3.3-3.6 6304=100, 6305/3.6=87...(11) H LEU 69 - HA LEU 39 far 0 100 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 10755 from cnoeabs.peaks (8.59, 0.67, 22.21 ppm; 4.71 A increased from 4.43 A): 1 out of 2 assignments used, quality = 0.89: H ASP 40 + QD2 LEU 39 OK 89 89 100 100 4.5-4.7 6282=78, 3.6/862=76...(13) H LEU 72 - QD2 LEU 39 far 0 78 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 10756 from cnoeabs.peaks (7.81, 0.02, 26.33 ppm; 5.86 A): 2 out of 3 assignments used, quality = 1.00: H TYR 27 + QD1 LEU 39 OK 99 99 100 100 3.7-4.1 3.0/8046=98...(20) H LEU 26 + QD1 LEU 39 OK 93 93 100 100 4.5-4.7 6092/8113=79...(16) H SER 44 - QD1 LEU 39 far 0 100 0 - 7.9-8.3 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 4 assignments used, quality = 0.96: QD PHE 38 + HG LEU 39 OK 96 97 100 100 2.0-2.3 8126/2.1=80...(14) QD TYR 112 - HG LEU 95 far 0 44 0 - 8.1-8.6 QD TYR 112 - HG LEU 72 far 0 37 0 - 8.8-9.2 QD PHE 23 - HG LEU 39 far 0 93 0 - 8.9-10.2 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 5 assignments used, quality = 1.00: HB3 TYR 27 + QD1 LEU 39 OK 100 100 100 100 4.5-5.5 3.0/8046=94...(11) HB3 PHE 67 + QD1 LEU 39 OK 89 89 100 100 3.7-4.5 8118/2.1=95, ~8128=60...(16) HB2 ASP 30 - QD1 LEU 39 far 0 98 0 - 6.8-8.4 HB2 TYR 115 - QD1 LEU 39 far 0 87 0 - 7.9-8.9 HA VAL 71 - QD1 LEU 39 far 0 100 0 - 10.0-10.6 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 2.3-3.2 9374/9396=73, 11541=51...(9) HB3 GLU 120 - HZ PHE 38 lone 5 100 25 20 6.2-8.6 ~4765=4, ~792=4, ~9809=4...(5) HB3 MET 46 - HZ PHE 38 far 0 98 0 - 9.1-10.9 HB3 PHE 43 - HZ PHE 38 far 0 90 0 - 9.9-10.4 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 = 0.95: QD2 LEU 39 + QD PHE 38 OK 93 93 100 100 2.0-2.5 8129/2.2=92, 2.1/8126=88...(21) QD2 LEU 66 + QD PHE 38 OK 35 92 40 94 5.3-6.8 11158/2.2=46, ~11157=40...(11) HB3 LEU 116 - QD PHE 38 far 0 73 0 - 6.7-7.7 QD1 LEU 126 - QD PHE 38 far 0 84 0 - 8.3-9.6 QD2 LEU 64 - QD PHE 38 far 0 70 0 - 9.0-9.7 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 = 0.95: HA LYS 34 + HB2 GLU 37 OK 90 99 100 91 2.2-3.7 10889/6228=53...(5) HA LYS 34 + HB3 GLU 37 OK 52 98 60 88 3.7-4.5 10918/3.0=51...(5) HD2 PRO 33 - HB2 GLU 37 far 0 60 0 - 7.5-8.8 HD3 PRO 33 - HB2 GLU 37 far 0 95 0 - 8.2-9.3 HD2 PRO 33 - HB3 GLU 37 far 0 59 0 - 9.1-10.0 HD3 PRO 33 - HB3 GLU 37 far 0 94 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 10768 from cnoeabs.peaks (6.92, 2.23, 36.00 ppm; 5.16 A increased from 4.86 A): 1 out of 5 assignments used, quality = 0.75: H LEU 29 + HG2 GLU 28 OK 75 76 100 99 3.9-5.1 3.6/326=73, 6120/1.8=66...(6) HE21 GLN 25 - HG2 GLU 28 far 2 44 5 - 3.6-9.8 QD PHE 23 - HG2 GLU 28 far 0 70 0 - 7.1-10.6 HE21 GLN 22 - HG2 GLU 28 far 0 59 0 - 7.5-10.4 HD2 HIS 14 - HG2 GLU 28 far 0 53 0 - 10.0-26.1 Violated in 0 structures by 0.00 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 4.3-4.5 8842=95, 1.7/8844=92...(7) Violated in 0 structures by 0.00 A. Peak 10777 from cnoeabs.peaks (6.70, 1.41, 25.32 ppm; 5.65 A): 1 out of 3 assignments used, quality = 0.98: * QE TYR 27 + HG2 LYS 36 OK 98 98 100 100 3.8-5.4 9779/1.8=99...(20) HZ PHE 43 - HG2 LYS 36 far 0 96 0 - 9.9-11.6 QE TYR 70 - HG2 LYS 36 far 0 100 0 - 10.0-14.9 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; 6.80 A increased from 6.30 A): 1 out of 1 assignment used, quality = 0.97: H LYS 34 + HG2 LYS 36 OK 97 100 100 97 4.6-7.1 10775/4.6=81...(8) Violated in 12 structures by 0.06 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 93 94 100 99 3.2-3.6 9979/11010=79...(6) H GLY 78 + HB2 GLU 81 OK 89 92 100 97 3.4-4.0 8697=47, 8697/1.8=44...(7) Violated in 0 structures by 0.00 A. Peak 10783 from cnoeabs.peaks (7.30, 3.87, 59.28 ppm; 5.60 A increased from 4.97 A): 1 out of 3 assignments used, quality = 0.99: H ARG 35 + HA LYS 36 OK 99 99 100 100 5.1-5.4 6194/2.8=98, 11235=98...(11) H ASP 30 - HA LYS 36 far 0 100 0 - 7.9-9.1 H PHE 67 - HA LYS 36 far 0 96 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 10784 from cnoeabs.peaks (7.30, 2.09, 32.16 ppm; 5.00 A): 0 out of 2 assignments used, quality = 0.00: H ARG 35 - HB3 LYS 36 far 0 99 0 - 6.0-6.4 H ASP 30 - HB3 LYS 36 far 0 100 0 - 9.1-10.4 Violated in 20 structures by 1.18 A. Peak 10789 from cnoeabs.peaks (4.04, 3.87, 59.28 ppm; 4.98 A increased from 4.43 A): 1 out of 6 assignments used, quality = 0.71: HA GLU 37 + HA LYS 36 OK 71 71 100 100 4.7-4.8 4.9=100 HA LYS 34 - HA LYS 36 far 0 63 0 - 6.2-6.7 HA LEU 26 - HA LYS 36 far 0 71 0 - 7.1-7.8 HA LYS 24 - HA LYS 36 far 0 93 0 - 7.5-8.9 HD2 PRO 33 - HA LYS 36 far 0 99 0 - 9.5-9.9 HA GLN 25 - HA LYS 36 far 0 100 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 10790 from cnoeabs.peaks (4.41, 1.87, 32.16 ppm; 5.40 A increased from 4.55 A): 1 out of 2 assignments used, quality = 0.98: HA PRO 33 + HB2 LYS 36 OK 98 100 100 98 4.7-5.2 10787/6203=82...(5) HA ASP 40 - HB2 LYS 36 far 0 95 0 - 7.5-8.0 Violated in 0 structures by 0.00 A. Peak 10791 from cnoeabs.peaks (4.41, 2.09, 32.16 ppm; 3.92 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 33 - HB3 LYS 36 far 0 100 0 - 5.9-6.8 HA ASP 40 - HB3 LYS 36 far 0 97 0 - 6.2-6.6 Violated in 20 structures by 1.81 A. Peak 10792 from cnoeabs.peaks (4.37, 1.73, 28.90 ppm; 4.67 A): 2 out of 2 assignments used, quality = 0.92: HA3 GLY 77 + HB3 GLU 81 OK 74 74 100 100 2.7-3.0 8768/3.0=60, 8773/3.0=59...(21) HA3 GLY 77 + HB2 GLU 81 OK 71 71 100 100 2.7-2.9 8768/3.0=60, 8773/3.0=59...(21) Violated in 0 structures by 0.00 A. Peak 10799 from cnoeabs.peaks (4.62, 2.03, 31.79 ppm; 5.10 A increased from 4.08 A): 1 out of 2 assignments used, quality = 0.76: HA ASP 32 + HB2 PRO 33 OK 76 76 100 100 4.8-4.9 9783=85, 424/3.0=85...(13) HA ASP 32 - HB3 LYS 34 far 0 90 0 - 7.1-7.5 Violated in 0 structures by 0.00 A. Peak 10800 from cnoeabs.peaks (7.08, 1.79, 28.37 ppm; 5.60 A increased from 4.48 A): 1 out of 4 assignments used, quality = 0.73: QE PHE 67 + HD3 LYS 34 OK 73 78 100 93 5.0-5.9 9795/2.9=65, 9796/539=63...(6) QE PHE 67 - HD2 LYS 34 far 0 78 0 - 6.2-6.9 QD TYR 70 - HD3 LYS 34 far 0 100 0 - 8.4-9.9 QD TYR 70 - HD2 LYS 34 far 0 100 0 - 10.0-11.5 Violated in 2 structures by 0.02 A. Peak 10801 from cnoeabs.peaks (7.22, 1.79, 28.37 ppm; 4.98 A): 0 out of 2 assignments used, quality = 0.00: H GLU 37 - HD3 LYS 34 far 0 100 0 - 6.5-7.1 H GLU 37 - HD2 LYS 34 far 0 100 0 - 6.5-7.7 Violated in 20 structures by 1.22 A. Peak 10802 from cnoeabs.peaks (7.06, 1.50, 25.32 ppm; 5.79 A increased from 5.45 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 67 + HG2 LYS 34 OK 99 100 100 99 5.4-5.7 10804/6166=81...(4) QD TYR 70 - HG2 LYS 34 far 0 81 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 10805 from cnoeabs.peaks (7.05, 1.96, 31.79 ppm; 5.16 A): 1 out of 5 assignments used, quality = 0.94: QE PHE 67 + HB2 LYS 34 OK 94 100 100 94 2.8-3.1 10804/6164=70...(5) QD TYR 70 - HB3 ARG 124 far 0 29 0 - 5.9-6.9 QD TYR 70 - HB2 LYS 34 far 0 63 0 - 7.1-8.8 HD1 TRP 17 - HB3 MET 11 far 0 89 0 - 8.8-12.8 H MET 68 - HB2 LYS 34 far 0 89 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 10807 from cnoeabs.peaks (2.41, 1.79, 28.37 ppm; 5.13 A increased from 4.83 A): 1 out of 2 assignments used, quality = 0.83: HB3 PRO 33 + HD2 LYS 34 OK 83 83 100 100 4.8-4.9 ~10968=53, 6158/5.8=41...(30) HB3 PRO 33 - HD3 LYS 34 far 0 83 0 - 5.8-6.3 Violated in 0 structures by 0.00 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 - 5.2-7.8 HG2 GLU 37 - HD3 LYS 34 far 0 76 0 - 5.2-7.7 Violated in 20 structures by 1.58 A. Peak 10809 from cnoeabs.peaks (7.32, 2.10, 27.30 ppm; 5.61 A): 1 out of 3 assignments used, quality = 0.99: H ARG 35 + HG2 PRO 33 OK 99 100 100 100 5.0-5.4 6174/6159=97...(7) H ARG 35 - HG3 PRO 33 far 0 89 0 - 6.2-6.5 H ASP 30 - HG2 PRO 33 far 0 99 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 10810 from cnoeabs.peaks (4.63, 2.10, 27.30 ppm; 3.56 A): 0 out of 2 assignments used, quality = 0.00: HA ASP 32 - HG2 PRO 33 far 0 99 0 - 4.3-4.6 HA ASP 32 - HG3 PRO 33 far 0 87 0 - 4.3-4.5 Violated in 20 structures by 0.39 A. Peak 10813 from cnoeabs.peaks (7.32, 2.69, 42.22 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.96: H ARG 35 + HB2 ASP 32 OK 96 96 100 100 2.6-3.8 9771/1.8=91...(11) H ASP 30 - HB2 ASP 32 far 0 92 0 - 5.6-7.0 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 3.1-4.2 6174/10795=66...(11) 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 2.1-2.6 8093/1.8=95...(10) 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; 6.80 A increased from 5.84 A): 1 out of 1 assignment used, quality = 0.99: H ASP 65 + HB3 LEU 29 OK 99 99 100 100 5.8-6.8 8072/3.1=95...(9) Violated in 0 structures by 0.00 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 3 assignments used, quality = 1.00: H ASP 30 + HG LEU 29 OK 100 100 100 100 4.2-4.5 6133=91, 6131/3.0=90...(10) H PHE 67 + HG LEU 29 OK 74 89 90 92 4.7-5.5 11232/2.1=71...(4) H ARG 35 - HG LEU 29 far 0 100 0 - 7.5-8.8 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 3.4-4.0 6113/6124=90...(14) Violated in 0 structures by 0.00 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 3.9-4.1 6113/6125=75...(13) 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 4.4-5.1 2.9/8060=96...(18) H TYR 27 + QD1 LEU 29 OK 85 85 100 100 4.5-5.3 3.6/8060=90...(14) H GLY 94 - QD1 LEU 29 far 0 65 0 - 9.0-9.9 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 = 1.00: QE PHE 67 + QD1 LEU 29 OK 95 100 100 95 4.9-5.5 6.1/8407=45, 4.4/8063=41...(11) H MET 68 + QD1 LEU 29 OK 93 93 100 100 2.2-3.1 3.6/9779=88, 8442=82...(13) QD TYR 70 - QD1 LEU 29 far 7 71 10 - 5.5-7.9 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 4.3-4.5 6113/3.0=87...(8) 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 - 6.4-7.7 HG12 ILE 58 - QD2 LEU 29 far 0 99 0 - 9.3-10.0 HG13 ILE 58 - QD2 LEU 29 far 0 100 0 - 9.5-10.3 HG2 LYS 61 - QD2 LEU 29 far 0 63 0 - 9.9-13.3 Violated in 20 structures by 2.82 A. Peak 10842 from cnoeabs.peaks (1.66, 0.91, 23.00 ppm; 4.44 A increased from 3.74 A): 2 out of 7 assignments used, quality = 0.80: HB3 LEU 26 + QD2 LEU 29 OK 74 78 95 100 4.1-4.8 10843/2.1=83...(24) HB2 LEU 95 + QD2 LEU 29 OK 22 99 90 25 4.3-4.8 11445/8068=8...(4) HB2 MET 68 - QD2 LEU 29 far 0 100 0 - 5.6-6.1 HD2 LYS 24 - QD2 LEU 29 far 0 60 0 - 6.4-9.2 HG LEU 97 - QD2 LEU 29 far 0 68 0 - 7.0-7.6 HB VAL 71 - QD2 LEU 29 far 0 99 0 - 8.1-8.8 HB2 PRO 57 - QD2 LEU 29 far 0 99 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 10843 from cnoeabs.peaks (1.65, 0.96, 25.10 ppm; 3.99 A): 1 out of 7 assignments used, quality = 0.87: HB3 LEU 26 + QD1 LEU 29 OK 87 87 100 100 2.7-4.0 3.0/8060=68, 3.2/8075=61...(25) HB2 MET 68 - QD1 LEU 29 far 0 99 0 - 4.7-5.5 HB2 LEU 95 - QD1 LEU 29 far 0 96 0 - 4.9-5.4 HB VAL 71 - QD1 LEU 29 far 0 96 0 - 6.4-7.1 HD2 LYS 24 - QD1 LEU 29 far 0 71 0 - 8.2-10.6 HG3 LYS 34 - QD1 LEU 29 far 0 71 0 - 9.0-9.7 HB2 PRO 57 - QD1 LEU 29 far 0 100 0 - 9.6-10.4 Violated in 1 structures by 0.00 A. Peak 10844 from cnoeabs.peaks (2.38, 0.96, 25.10 ppm; 5.17 A increased from 4.59 A): 1 out of 6 assignments used, quality = 0.90: HG3 GLN 25 + QD1 LEU 29 OK 90 90 100 100 4.3-5.3 10532/2.1=61, ~10936=53...(21) HG2 GLN 25 - QD1 LEU 29 far 5 100 5 - 5.2-6.4 HG3 MET 59 - QD1 LEU 29 far 0 100 0 - 8.7-11.5 HG2 MET 59 - QD1 LEU 29 far 0 100 0 - 8.8-10.7 HB ILE 91 - QD1 LEU 29 far 0 100 0 - 9.9-10.8 HG3 GLU 37 - QD1 LEU 29 far 0 100 0 - 9.9-10.9 Violated in 1 structures by 0.01 A. Peak 10847 from cnoeabs.peaks (2.43, 3.94, 58.31 ppm; 5.44 A increased from 4.58 A): 1 out of 2 assignments used, quality = 0.89: HG2 MET 68 + HA LEU 29 OK 89 100 100 89 4.6-5.5 9915/4.0=64...(7) HG3 GLU 28 - HA LEU 29 far 0 81 0 - 6.1-6.9 Violated in 2 structures by 0.00 A. Peak 10848 from cnoeabs.peaks (3.01, 3.94, 58.31 ppm; 6.45 A): 2 out of 2 assignments used, quality = 0.74: HD3 ARG 35 + HA LEU 29 OK 59 99 70 85 4.7-8.9 8057/3.0=42, ~10882=32...(6) HB2 ASP 30 + HA LEU 29 OK 38 63 100 60 5.2-6.5 1.8/2748=21, ~574=13...(7) Violated in 0 structures by 0.00 A. Peak 10851 from cnoeabs.peaks (4.06, 0.91, 23.00 ppm; 3.34 A): 1 out of 3 assignments used, quality = 0.96: HA LEU 26 + QD2 LEU 29 OK 96 97 100 98 2.1-2.6 10544/2.1=59...(21) HA GLN 25 - QD2 LEU 29 far 4 87 5 - 3.5-4.0 HA LYS 24 - QD2 LEU 29 far 0 100 0 - 6.6-7.0 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 4.1-4.7 4.3=100 HE21 GLN 25 + HB2 GLU 28 OK 67 93 95 76 3.4-6.9 5.5/8052=65, 324/1.8=30 HE21 GLN 22 - HB2 GLU 28 far 0 99 0 - 7.3-10.3 HD2 HIS 14 - HB2 GLU 28 far 0 97 0 - 8.5-24.2 Violated in 0 structures by 0.00 A. Peak 10854 from cnoeabs.peaks (6.91, 2.45, 36.00 ppm; 5.81 A): 1 out of 4 assignments used, quality = 1.00: H LEU 29 + HG3 GLU 28 OK 100 100 100 100 5.0-5.4 6120=100, 3.6/309=96...(8) HE21 GLN 25 - HG3 GLU 28 poor 17 85 20 - 5.2-8.9 HE21 GLN 22 - HG3 GLU 28 far 5 96 5 - 6.1-9.0 QD PHE 23 - HG3 GLU 28 far 0 68 0 - 7.6-9.4 Violated in 0 structures by 0.00 A. Peak 10855 from cnoeabs.peaks (7.81, 2.45, 36.00 ppm; 5.04 A): 1 out of 2 assignments used, quality = 0.99: H TYR 27 + HG3 GLU 28 OK 99 99 100 100 4.0-5.0 3.1/6112=87, 3.9/8049=66...(14) H LEU 26 - HG3 GLU 28 far 5 93 5 - 5.3-7.0 Violated in 0 structures by 0.00 A. Peak 10860 from cnoeabs.peaks (4.03, 1.86, 29.57 ppm; 4.59 A increased from 4.08 A): 1 out of 2 assignments used, quality = 0.96: HA GLN 25 + HB3 GLU 28 OK 96 99 100 97 3.0-4.7 8052/1.8=85...(5) HA LYS 24 - HB3 GLU 28 far 0 71 0 - 5.2-7.1 Violated in 2 structures by 0.01 A. Peak 10861 from cnoeabs.peaks (3.06, 2.45, 36.00 ppm; 5.78 A): 1 out of 3 assignments used, quality = 1.00: HB2 TYR 27 + HG3 GLU 28 OK 100 100 100 100 3.5-4.4 1.8/8049=100...(9) HB3 ASP 65 - HG3 GLU 28 far 0 89 0 - 9.4-13.0 HB3 ASP 30 - HG3 GLU 28 far 0 98 0 - 9.6-10.4 Violated in 0 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 = 1.00: HG3 LYS 24 + HG3 GLU 28 OK 100 100 100 100 2.1-4.3 11372=95, 1.8/8054=86...(9) Violated in 0 structures by 0.00 A. Peak 10863 from cnoeabs.peaks (1.63, 2.45, 36.00 ppm; 5.23 A): 1 out of 2 assignments used, quality = 0.99: HD2 LYS 24 + HG3 GLU 28 OK 99 100 100 99 3.6-5.3 3.0/8054=81...(7) HB3 LEU 26 - HG3 GLU 28 far 0 100 0 - 7.7-8.6 Violated in 1 structures by 0.00 A. Peak 10864 from cnoeabs.peaks (0.94, 4.07, 57.28 ppm; 3.55 A): 1 out of 6 assignments used, quality = 0.90: QD1 LEU 29 + HA LEU 26 OK 90 90 100 100 2.0-2.8 8060=85, 2.1/10851=70...(20) QG2 VAL 63 - HA LEU 26 far 8 85 10 - 3.8-4.4 HG3 ARG 35 - HA LEU 26 far 0 92 0 - 4.5-6.5 HG3 ARG 35 - HA LYS 34 far 0 90 0 - 6.5-7.7 QD1 LEU 29 - HA LYS 34 far 0 88 0 - 8.7-9.4 HB2 LEU 64 - HA LEU 26 far 0 65 0 - 9.0-9.7 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 8 assignments used, quality = 0.99: QD2 LEU 29 + HA LEU 26 OK 93 93 100 100 2.1-2.6 10851=86, 2.1/8060=80...(22) QG2 VAL 80 + HA LEU 132 OK 75 75 100 100 1.9-1.9 8748=98, 9600/4511=75...(23) QG2 VAL 63 + HA LEU 26 OK 48 68 80 88 3.8-4.4 8367/2.9=33, ~9832=31...(12) QG1 VAL 63 - HA LEU 26 far 0 99 0 - 4.7-5.2 QG2 ILE 136 - HA LEU 132 far 0 61 0 - 6.7-6.9 QG1 VAL 53 - HA LEU 26 far 0 100 0 - 7.6-8.4 HB2 LEU 64 - HA LEU 26 far 0 87 0 - 9.0-9.7 QD1 LEU 97 - HA LEU 26 far 0 83 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 10870 from cnoeabs.peaks (0.69, 4.07, 57.28 ppm; 5.02 A): 2 out of 6 assignments used, quality = 0.87: QD2 LEU 39 + HA LEU 26 OK 67 68 100 99 4.2-4.6 2.1/10872=50, ~10905=46...(14) QD1 ILE 83 + HA LEU 132 OK 59 59 100 100 3.5-4.0 10317/4586=88...(9) QD2 LEU 66 - HA LEU 26 far 7 71 10 - 4.9-6.3 QD2 LEU 39 - HA LYS 34 far 0 66 0 - 8.0-8.3 QD2 LEU 87 - HA LEU 132 far 0 63 0 - 9.7-12.1 QD1 LEU 87 - HA LEU 132 far 0 64 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 10871 from cnoeabs.peaks (0.59, 4.07, 57.28 ppm; 4.36 A): 1 out of 6 assignments used, quality = 0.76: QD1 LEU 132 + HA LEU 132 OK 76 76 100 100 2.1-2.3 4.0=100 QD1 ILE 56 - HA LEU 26 far 5 100 5 - 4.6-5.2 QD2 LEU 79 - HA LEU 132 far 0 46 0 - 5.0-5.3 QD1 LEU 66 - HA LEU 26 far 0 89 0 - 6.9-7.4 QG1 VAL 71 - HA LYS 34 far 0 95 0 - 9.1-10.2 QG2 ILE 58 - HA LEU 26 far 0 92 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 10872 from cnoeabs.peaks (0.02, 4.07, 57.28 ppm; 6.29 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 39 + HA LEU 26 OK 100 100 100 100 2.8-3.4 10907/268=93...(16) QD1 LEU 39 - HA LYS 34 far 0 99 0 - 7.2-7.7 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 4 assignments used, quality = 1.00: QG2 VAL 63 + HB2 LEU 26 OK 100 100 100 100 4.1-4.9 8352/3.0=99, 8353/3.2=98...(13) QD2 LEU 29 + HB2 LEU 26 OK 99 99 100 100 4.4-4.8 10851/3.0=97, ~10843=89...(25) QG1 VAL 63 + HB2 LEU 26 OK 90 90 100 100 4.8-5.9 ~8352=79, 11455/3.0=78...(15) QG1 VAL 53 - HB2 LEU 26 poor 18 89 20 - 6.1-7.3 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 2.8-3.4 10905/1.8=98...(24) 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 3 assignments used, quality = 0.96: H LEU 66 + QD1 LEU 26 OK 96 97 100 100 3.0-3.3 8379=88, 11443/2.1=58...(16) H VAL 82 - HG2 LYS 76 far 0 44 0 - 6.2-6.7 H LYS 93 - HG2 LYS 76 far 0 29 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 10876 from cnoeabs.peaks (7.30, 1.18, 24.43 ppm; 4.12 A): 1 out of 5 assignments used, quality = 0.96: H PHE 67 + QD1 LEU 26 OK 96 96 100 100 3.5-4.1 8408=84, 11233/2.1=67...(14) QD TYR 115 - QD1 LEU 26 far 0 100 0 - 4.7-6.3 H ASP 30 - QD1 LEU 26 far 0 100 0 - 7.6-8.5 H ARG 35 - QD1 LEU 26 far 0 99 0 - 8.3-9.7 H GLU 81 - HG2 LYS 76 far 0 31 0 - 8.5-9.0 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 3 assignments used, quality = 0.57: H LYS 76 + HG2 LYS 76 OK 57 57 100 100 2.5-2.9 2284/1.8=90, 6814=87...(36) QE TYR 112 - HG2 LYS 76 far 0 57 0 - 7.7-8.6 QE TYR 112 - QD1 LEU 26 far 0 100 0 - 8.5-9.2 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 2.0-2.7 11443=87, 10875/2.1=83...(14) H LEU 66 - HG2 ARG 35 far 0 89 0 - 6.9-9.1 H LEU 97 - QD2 LEU 26 far 0 100 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 10880 from cnoeabs.peaks (7.21, 1.08, 26.57 ppm; 5.10 A): 4 out of 6 assignments used, quality = 0.95: H LYS 36 + HG2 ARG 35 OK 84 84 100 100 2.6-4.7 6199/1.8=73, 6197/2.9=70...(18) H GLU 37 + HG2 ARG 35 OK 37 96 40 97 4.6-6.1 6215/3.9=66, 3.9/6198=53...(7) QD TYR 27 + HG2 ARG 35 OK 36 98 55 67 2.7-6.9 3.7/8044=39...(8) QD TYR 27 + QD2 LEU 26 OK 26 100 40 65 4.9-6.2 4.6/6094=26...(7) H LYS 36 - QD2 LEU 26 far 0 87 0 - 8.1-8.9 H GLU 37 - QD2 LEU 26 far 0 98 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 10881 from cnoeabs.peaks (6.98, 1.08, 26.57 ppm; 3.91 A): 0 out of 7 assignments used, quality = 0.00: QD PHE 38 - HG2 ARG 35 far 4 78 5 - 4.2-5.8 QE PHE 43 - QD2 LEU 26 far 0 96 0 - 4.8-5.2 HZ PHE 67 - HG2 ARG 35 far 0 91 0 - 5.0-7.5 QD PHE 38 - QD2 LEU 26 far 0 81 0 - 6.0-6.8 QE PHE 43 - HG2 ARG 35 far 0 93 0 - 6.8-8.0 HH2 TRP 17 - QD2 LEU 26 far 0 96 0 - 8.4-17.2 HZ PHE 67 - QD2 LEU 26 far 0 93 0 - 9.3-9.9 Violated in 14 structures by 0.24 A. Peak 10882 from cnoeabs.peaks (6.92, 1.08, 26.57 ppm; 4.45 A): 2 out of 10 assignments used, quality = 0.77: QD PHE 23 + QD2 LEU 26 OK 56 81 100 69 3.3-4.4 8097/3.8=27...(7) H LEU 29 + HG2 ARG 35 OK 48 97 75 66 3.8-5.0 6126/1.8=34, 8057/3.0=23...(7) HE21 GLN 25 - QD2 LEU 26 far 11 73 15 - 4.6-6.6 H LEU 29 - QD2 LEU 26 far 0 99 0 - 4.8-5.3 HE21 GLN 22 - QD2 LEU 26 far 0 89 0 - 5.7-9.8 HD2 HIS 14 - QD2 LEU 26 far 0 83 0 - 7.2-16.0 HE21 GLN 22 - HG2 ARG 35 far 0 86 0 - 7.6-12.3 HE21 GLN 25 - HG2 ARG 35 far 0 70 0 - 7.8-12.8 QD TYR 112 - QD2 LEU 26 far 0 96 0 - 7.9-8.9 QD PHE 23 - HG2 ARG 35 far 0 78 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 10883 from cnoeabs.peaks (6.73, 1.08, 26.57 ppm; 4.62 A increased from 3.69 A): 1 out of 4 assignments used, quality = 0.88: HZ PHE 43 + QD2 LEU 26 OK 88 92 100 96 4.1-4.6 8260/10595=58...(9) HZ PHE 43 - HG2 ARG 35 far 0 89 0 - 6.8-8.1 QE TYR 70 - HG2 ARG 35 far 0 70 0 - 7.7-11.9 QE TYR 70 - QD2 LEU 26 far 0 73 0 - 8.1-10.9 Violated in 0 structures by 0.00 A. Peak 10889 from cnoeabs.peaks (7.21, 4.07, 57.28 ppm; 3.76 A): 1 out of 6 assignments used, quality = 0.89: H GLU 37 + HA LYS 34 OK 89 97 100 92 3.0-3.4 6229/10918=43...(11) H LYS 36 - HA LYS 34 far 13 85 15 - 3.9-4.8 QD TYR 27 - HA LEU 26 far 0 100 0 - 4.6-5.9 QD TYR 27 - HA LYS 34 far 0 99 0 - 7.8-9.5 H LYS 36 - HA LEU 26 far 0 87 0 - 8.1-8.9 H GLU 37 - HA LEU 26 far 0 98 0 - 9.9-10.5 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 = 0.58: H LEU 29 + HA LEU 26 OK 58 60 100 96 3.9-4.2 4.6/8060=57...(8) QD PHE 23 - HA LEU 26 far 10 100 10 - 4.6-5.6 QD PHE 38 - HA LYS 34 far 0 71 0 - 6.4-6.9 QD PHE 38 - HA LEU 26 far 0 73 0 - 7.2-7.6 HD21 ASN 139 - HA LEU 132 far 0 73 0 - 8.3-8.8 QD TYR 112 - HA LEU 132 far 0 72 0 - 8.6-8.8 H LEU 29 - HA LYS 34 far 0 58 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 10897 from cnoeabs.peaks (8.28, 1.08, 26.57 ppm; 5.64 A): 4 out of 10 assignments used, quality = 1.00: H LEU 64 + QD2 LEU 26 OK 95 99 100 96 4.3-4.8 1797/10919=69...(6) H GLN 25 + QD2 LEU 26 OK 93 98 100 95 4.6-5.5 4.7/6085=75...(10) H LEU 39 + HG2 ARG 35 OK 93 93 100 100 4.3-5.0 6267/8111=78...(13) H ASP 32 + HG2 ARG 35 OK 68 75 100 91 5.0-5.8 11626/4.5=63...(5) H LEU 39 - QD2 LEU 26 far 0 96 0 - 7.0-7.6 H VAL 71 - HG2 ARG 35 far 0 91 0 - 8.3-11.3 H VAL 71 - QD2 LEU 26 far 0 93 0 - 8.4-9.0 H ASP 32 - QD2 LEU 26 far 0 78 0 - 8.7-9.5 H GLN 25 - HG2 ARG 35 far 0 96 0 - 8.7-10.7 H THR 18 - QD2 LEU 26 far 0 85 0 - 10.0-15.6 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 0 assignments used, quality = 0.00: 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 4.4-5.0 2.8/11443=97...(14) HA TYR 27 + QD2 LEU 26 OK 57 57 100 100 5.3-5.7 4.9/276=75...(21) HA TYR 27 + HG2 ARG 35 OK 51 55 100 92 2.4-5.4 8116/8111=62...(12) HA MET 68 - HG2 ARG 35 far 0 73 0 - 6.8-9.9 HA MET 68 - QD2 LEU 26 far 0 76 0 - 7.1-7.9 HA LEU 66 - HG2 ARG 35 far 0 98 0 - 8.4-10.7 Violated in 0 structures by 0.00 A. Peak 10900 from cnoeabs.peaks (4.17, 1.08, 26.57 ppm; 5.22 A): 1 out of 5 assignments used, quality = 0.59: HA LEU 64 + QD2 LEU 26 OK 59 100 100 59 4.7-5.1 9831/10570=25...(4) HA PHE 67 - HG2 ARG 35 poor 12 65 40 45 5.1-7.7 ~11527=13, 3.0/10903=13...(8) HA PHE 67 - QD2 LEU 26 far 0 68 0 - 5.7-6.3 HA PHE 38 - HG2 ARG 35 far 0 99 0 - 7.2-7.9 HA PHE 38 - QD2 LEU 26 far 0 100 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 10901 from cnoeabs.peaks (4.35, 1.08, 26.57 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: HA ASP 65 + QD2 LEU 26 OK 100 100 100 100 2.2-2.6 10818=82, 10902/2.1=63...(20) HA ASP 65 - HG2 ARG 35 far 0 99 0 - 7.1-9.1 HB THR 18 - QD2 LEU 26 far 0 60 0 - 8.6-17.7 HA TYR 70 - QD2 LEU 26 far 0 60 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 10902 from cnoeabs.peaks (4.35, 1.18, 24.43 ppm; 4.26 A increased from 3.41 A): 1 out of 4 assignments used, quality = 1.00: HA ASP 65 + QD1 LEU 26 OK 100 100 100 100 4.1-4.3 10901/2.1=80...(19) HA3 GLY 77 - HG2 LYS 76 far 0 57 0 - 6.5-6.7 HA TYR 70 - HG2 LYS 76 far 0 34 0 - 7.9-8.6 HA TYR 70 - QD1 LEU 26 far 0 71 0 - 9.4-10.0 Violated in 2 structures by 0.00 A. Peak 10903 from cnoeabs.peaks (3.03, 1.08, 26.57 ppm; 5.59 A): 4 out of 10 assignments used, quality = 1.00: HB3 ASP 65 + QD2 LEU 26 OK 96 96 100 100 3.5-5.0 3.0/10901=94...(17) HB2 PHE 67 + QD2 LEU 26 OK 94 96 100 99 4.5-5.2 3.7/10557=70...(10) HD3 ARG 35 + HG2 ARG 35 OK 91 91 100 100 2.3-3.0 3.0=100 HB2 PHE 67 + HG2 ARG 35 OK 75 93 100 80 2.8-5.3 8115/8111=33...(10) HD3 ARG 35 - QD2 LEU 26 poor 10 93 25 41 5.4-8.7 8115/10574=16...(5) HB3 ASP 65 - HG2 ARG 35 far 0 93 0 - 6.0-9.1 HE3 LYS 36 - HG2 ARG 35 far 0 89 0 - 6.0-9.3 HE2 LYS 36 - HG2 ARG 35 far 0 91 0 - 6.3-8.9 HE2 LYS 34 - HG2 ARG 35 far 0 68 0 - 9.2-11.8 HE3 LYS 34 - HG2 ARG 35 far 0 57 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 10904 from cnoeabs.peaks (3.04, 1.18, 24.43 ppm; 5.72 A): 2 out of 5 assignments used, quality = 1.00: HB2 PHE 67 + QD1 LEU 26 OK 99 100 100 99 4.4-5.2 3.7/10876=86...(11) HB3 ASP 65 + QD1 LEU 26 OK 80 100 80 100 5.5-6.7 3.0/10902=92...(15) HD3 ARG 35 - QD1 LEU 26 far 8 78 10 - 5.8-8.7 HB2 TYR 27 - QD1 LEU 26 far 0 78 0 - 6.2-6.5 HE2 LYS 36 - QD1 LEU 26 far 0 78 0 - 9.8-12.1 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 1.8-1.9 8113/3.0=80...(23) QD1 LEU 39 - HB3 LEU 64 far 0 52 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 10906 from cnoeabs.peaks (0.93, 1.18, 24.43 ppm; 3.51 A increased from 3.12 A): 1 out of 8 assignments used, quality = 0.99: QG2 VAL 63 + QD1 LEU 26 OK 99 100 100 99 3.0-3.7 8352/2.1=67, 8353=49...(17) QG1 VAL 53 - QD1 LEU 26 poor 11 81 70 20 3.3-4.4 10631/10549=7...(5) QD2 LEU 29 - QD1 LEU 26 far 0 96 0 - 4.1-4.4 QG2 ILE 91 - HG2 LYS 76 far 0 57 0 - 4.6-5.1 QG1 VAL 63 - QD1 LEU 26 far 0 83 0 - 4.9-5.3 HB2 LEU 64 - QD1 LEU 26 far 0 99 0 - 6.8-7.6 QG2 ILE 91 - QD1 LEU 26 far 0 100 0 - 8.8-9.3 HB2 LEU 108 - HG2 LYS 76 far 0 57 0 - 9.5-10.5 Violated in 3 structures by 0.02 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 1.7-2.9 8112=79, 10574/2.1=73...(26) Violated in 0 structures by 0.00 A. Peak 10908 from cnoeabs.peaks (0.89, 1.08, 26.57 ppm; 3.07 A): 2 out of 13 assignments used, quality = 0.89: QG2 ILE 56 + QD2 LEU 26 OK 69 73 100 94 2.5-3.1 3.1/10911=44...(28) QD2 LEU 29 + QD2 LEU 26 OK 64 71 100 91 2.0-2.5 8380/11443=27, ~8075=27...(15) QG1 VAL 63 - QD2 LEU 26 poor 19 89 25 87 3.1-3.8 ~8352=28, ~8353=28...(14) QD2 LEU 29 - HG2 ARG 35 far 0 68 0 - 5.1-6.6 QG1 VAL 53 - QD2 LEU 26 far 0 90 0 - 5.3-6.0 HB2 LEU 64 - QD2 LEU 26 far 0 60 0 - 5.7-6.2 QD1 LEU 97 - QD2 LEU 26 far 0 98 0 - 6.3-7.4 HB3 LEU 42 - QD2 LEU 26 far 0 81 0 - 7.6-8.3 HB3 LEU 42 - HG2 ARG 35 far 0 78 0 - 8.3-9.2 QG2 ILE 56 - HG2 ARG 35 far 0 70 0 - 8.6-10.3 QG1 VAL 63 - HG2 ARG 35 far 0 86 0 - 8.8-10.2 QD1 ILE 101 - QD2 LEU 26 far 0 100 0 - 9.0-9.7 QG1 VAL 53 - HG2 ARG 35 far 0 87 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 10909 from cnoeabs.peaks (0.95, 1.08, 26.57 ppm; 3.64 A): 4 out of 9 assignments used, quality = 1.00: QD1 LEU 29 + QD2 LEU 26 OK 94 95 100 99 1.9-2.3 8075/2.1=61...(21) 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 1.8-2.3 8352/2.1=49, 8353/2.1=48...(16) QD1 LEU 29 + HG2 ARG 35 OK 50 92 75 73 2.9-5.1 11472/8111=15...(13) HG3 ARG 35 - QD2 LEU 26 far 0 96 0 - 5.0-6.8 HB2 LEU 64 - QD2 LEU 26 far 0 57 0 - 5.7-6.2 QG2 VAL 63 - HG2 ARG 35 far 0 75 0 - 7.9-9.4 QG2 ILE 91 - QD2 LEU 26 far 0 78 0 - 8.0-8.5 HB2 LEU 108 - QD2 LEU 26 far 0 83 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 10910 from cnoeabs.peaks (0.66, 1.08, 26.57 ppm; 3.51 A increased from 2.81 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 39 + QD2 LEU 26 OK 100 100 100 100 3.0-3.5 8121=83, 2.1/10574=60...(31) QD2 LEU 66 + QD2 LEU 26 OK 30 100 30 100 2.1-4.0 9863/2.1=66...(21) QD2 LEU 39 - HG2 ARG 35 far 0 99 0 - 3.9-5.3 QD2 LEU 66 - HG2 ARG 35 far 0 98 0 - 7.5-8.7 HB3 LEU 116 - QD2 LEU 26 far 0 93 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 10911 from cnoeabs.peaks (0.58, 1.08, 26.57 ppm; 3.25 A increased from 3.06 A): 1 out of 8 assignments used, quality = 0.91: QD1 ILE 56 + QD2 LEU 26 OK 91 92 100 99 2.2-3.2 10595=77, 11464/2.1=42...(30) QD1 LEU 66 - QD2 LEU 26 far 0 99 0 - 4.3-4.7 QD1 ILE 58 - QD2 LEU 26 far 0 73 0 - 4.9-5.7 QG2 ILE 58 - QD2 LEU 26 far 0 100 0 - 6.4-7.1 QD1 ILE 56 - HG2 ARG 35 far 0 89 0 - 7.7-9.1 QG1 VAL 71 - HG2 ARG 35 far 0 99 0 - 7.8-10.3 QD1 LEU 66 - HG2 ARG 35 far 0 98 0 - 8.5-10.2 QG1 VAL 71 - QD2 LEU 26 far 0 100 0 - 9.0-9.6 Violated in 0 structures by 0.00 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 98 100 100 99 2.7-3.5 2.1/8121=54...(25) QD1 LEU 39 + HG2 ARG 35 OK 94 98 100 96 2.0-3.4 8111=54, 2.1/614=26...(27) 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 39 + QD1 LEU 26 OK 100 100 100 100 1.9-2.6 8121/2.1=63...(27) QD2 LEU 66 + QD1 LEU 26 OK 99 100 100 99 2.3-2.7 9863=87, 2.1/11467=50...(18) HB3 LEU 116 - QD1 LEU 26 far 0 99 0 - 8.4-8.9 QD1 ILE 83 - HG2 LYS 76 far 0 57 0 - 9.4-9.8 Violated in 0 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 = 0.99: QD1 ILE 56 + QD1 LEU 26 OK 96 97 100 100 1.8-2.2 10911/2.1=85...(23) QD1 LEU 66 + QD1 LEU 26 OK 73 97 75 100 3.9-4.4 2.1/9863=76...(16) QD1 ILE 58 - QD1 LEU 26 far 0 63 0 - 5.5-6.5 QG1 VAL 71 - HG2 LYS 76 far 0 57 0 - 6.6-6.8 QG2 ILE 58 - QD1 LEU 26 far 0 99 0 - 7.6-8.4 QG1 VAL 71 - QD1 LEU 26 far 0 100 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 10915 from cnoeabs.peaks (0.03, 1.69, 26.81 ppm; 4.45 A increased from 3.96 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 39 + HG LEU 26 OK 100 100 100 100 3.7-4.3 8113=99, 10907/2.1=78...(24) Violated in 0 structures by 0.00 A. Peak 10917 from cnoeabs.peaks (2.15, 4.07, 57.19 ppm; 3.73 A): 1 out of 5 assignments used, quality = 0.98: HG LEU 29 + HA LEU 26 OK 98 98 100 100 1.9-2.1 9769=93, 2.1/8060=74...(15) HB2 GLN 25 - HA LEU 26 poor 19 90 25 86 3.9-5.6 2.9/9775=28, 1.8/211=21...(18) HB3 GLN 133 - HA LEU 132 far 0 68 0 - 5.8-5.9 HB2 GLN 133 - HA LEU 132 far 0 67 0 - 5.8-5.9 HG2 PRO 129 - HA LEU 132 far 0 42 0 - 9.2-9.3 Violated in 0 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 = 0.87: HG2 GLU 37 + HA LYS 34 OK 87 99 100 88 2.1-4.2 6229/10889=54...(6) HG2 GLU 28 - HA LEU 26 far 0 83 0 - 5.0-8.2 HB2 GLU 28 - HA LEU 26 far 0 76 0 - 6.0-7.4 HG2 MET 113 - HA LEU 132 far 0 62 0 - 7.8-8.6 HG3 PRO 129 - HA LEU 132 far 0 42 0 - 8.6-8.7 Violated in 2 structures by 0.01 A. Peak 10919 from cnoeabs.peaks (1.99, 1.08, 26.57 ppm; 4.87 A increased from 4.33 A): 1 out of 6 assignments used, quality = 1.00: HB VAL 63 + QD2 LEU 26 OK 100 100 100 100 4.0-4.8 ~8352=70, ~8353=69...(12) HB2 LYS 34 - HG2 ARG 35 far 0 57 0 - 5.6-7.1 HB2 GLU 37 - HG2 ARG 35 far 0 78 0 - 6.7-8.4 QE MET 59 - QD2 LEU 26 far 0 100 0 - 7.6-8.9 HB3 GLU 37 - HG2 ARG 35 far 0 84 0 - 8.1-9.0 HB2 GLN 111 - QD2 LEU 26 far 0 100 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 10926 from cnoeabs.peaks (8.27, 4.04, 58.58 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 25 + HA GLN 25 OK 100 100 100 100 2.7-2.8 2.9=100 H LEU 64 - HA GLN 25 far 0 90 0 - 9.3-9.8 H ASP 32 - HA GLN 25 far 0 95 0 - 9.7-10.9 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 2.3-2.9 4.0=100 H LEU 64 - HB2 GLN 25 far 0 89 0 - 6.5-8.2 H ALA 105 - HB3 LYS 86 far 0 62 0 - 7.1-9.9 H THR 18 - HB2 GLN 25 far 0 60 0 - 9.4-16.6 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 2.2-2.8 4.0=100 H LEU 64 - HB3 GLN 25 far 0 97 0 - 6.6-8.0 H THR 18 - HB3 GLN 25 far 0 78 0 - 9.1-16.7 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 4 assignments used, quality = 0.98: H GLN 25 + HG2 GLN 25 OK 93 93 100 100 4.5-4.7 4.9=100 H GLN 25 + HG3 GLN 25 OK 67 67 100 100 4.3-4.6 4.9=100 H LEU 64 - HG2 GLN 25 far 0 100 0 - 6.0-7.0 H LEU 64 - HG3 GLN 25 far 0 77 0 - 6.3-7.9 Violated in 0 structures by 0.00 A. Peak 10930 from cnoeabs.peaks (8.29, 2.40, 33.89 ppm; 5.42 A): 2 out of 4 assignments used, quality = 0.98: H GLN 25 + HG3 GLN 25 OK 93 93 100 100 4.3-4.6 4.9=100 H GLN 25 + HG2 GLN 25 OK 70 70 100 100 4.5-4.7 4.9=100 H LEU 64 - HG2 GLN 25 far 0 80 0 - 6.0-7.0 H LEU 64 - HG3 GLN 25 far 0 100 0 - 6.3-7.9 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 2.1-3.5 3.5=100 HE22 GLN 25 + HG2 GLN 25 OK 69 77 90 100 2.1-4.0 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 3.4-4.1 3.5=100 HE21 GLN 25 + HG3 GLN 25 OK 77 77 100 100 2.2-4.0 3.5=100 HD2 HIS 14 - HG2 GLN 25 far 5 100 5 - 4.3-17.0 H LEU 29 - HG3 GLN 25 far 0 62 0 - 5.3-5.9 HD2 HIS 14 - HG3 GLN 25 far 0 76 0 - 6.0-18.3 HZ PHE 23 - HG2 GLN 25 far 0 94 0 - 6.1-9.4 H LEU 29 - HG2 GLN 25 far 0 89 0 - 6.6-7.4 HZ PHE 23 - HG3 GLN 25 far 0 68 0 - 7.1-9.7 HE21 GLN 22 - HG3 GLN 25 far 0 74 0 - 8.3-12.2 HE21 GLN 22 - HG2 GLN 25 far 0 99 0 - 8.8-12.7 Violated in 0 structures by 0.00 A. Peak 10937 from cnoeabs.peaks (0.92, 2.40, 33.89 ppm; 3.29 A): 5 out of 10 assignments used, quality = 1.00: QD2 LEU 29 + HG3 GLN 25 OK 96 100 100 96 1.9-2.8 8066=58, 10936/3.5=35...(16) QG1 VAL 63 + HG3 GLN 25 OK 93 95 100 98 2.4-3.2 9873/2.9=43, 8361/1.8=33...(21) QG2 VAL 63 + HG3 GLN 25 OK 83 99 85 99 2.7-4.3 9829/2.9=55, 9830/2.9=51...(22) QG1 VAL 63 + HG2 GLN 25 OK 70 72 100 98 1.9-2.3 9873/2.9=43, 8361=37...(19) QG2 VAL 63 + HG2 GLN 25 OK 31 78 40 99 2.8-3.9 9829/2.9=55, 9830/2.9=51...(20) QD2 LEU 29 - HG2 GLN 25 far 12 79 15 - 3.1-4.1 HB2 LEU 64 - HG2 GLN 25 far 0 81 0 - 8.0-9.3 HB2 LEU 64 - HG3 GLN 25 far 0 100 0 - 8.1-9.8 QG1 VAL 53 - HG3 GLN 25 far 0 93 0 - 9.3-10.8 QG1 VAL 53 - HG2 GLN 25 far 0 70 0 - 9.5-11.2 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: QG1 VAL 63 + HB3 GLN 25 OK 83 83 100 100 1.9-2.5 2.1/9829=80, 9873/1.8=54...(20) QG2 VAL 63 + HB3 GLN 25 OK 70 100 70 100 2.9-4.1 9829=100, 9830/1.8=80...(22) QD2 LEU 29 + HB3 GLN 25 OK 59 96 65 95 3.4-4.6 8066/2.9=42...(16) QG1 VAL 53 - HB3 GLN 25 far 0 81 0 - 8.3-10.8 HB2 LEU 64 - HB3 GLN 25 far 0 99 0 - 8.9-10.5 QG1 VAL 53 - HG2 PRO 118 far 0 47 0 - 9.0-9.6 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 6 assignments used, quality = 1.00: QG2 VAL 63 + HB2 GLN 25 OK 100 100 100 100 2.7-4.4 9829/1.8=96, 9830=77...(22) QG1 VAL 63 + HB2 GLN 25 OK 83 83 100 100 1.9-2.7 2.1/9830=68, ~9829=64...(21) QD2 LEU 29 + HB2 GLN 25 OK 28 96 30 98 3.1-4.7 8066/2.9=53...(13) HB2 LEU 64 - HB2 GLN 25 far 0 99 0 - 8.7-10.8 QG1 VAL 53 - HB2 GLN 25 far 0 81 0 - 8.9-10.3 QG2 ILE 91 - HB3 LYS 86 far 0 78 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 10940 from cnoeabs.peaks (0.93, 4.04, 58.58 ppm; 4.06 A increased from 3.83 A): 2 out of 3 assignments used, quality = 0.98: QD2 LEU 29 + HA GLN 25 OK 94 96 100 98 3.5-4.0 10851/4.8=42...(14) QG1 VAL 63 + HA GLN 25 OK 66 83 80 99 4.2-4.4 9873/2.9=51, ~9829=43...(17) QG2 VAL 63 - HA GLN 25 far 0 100 0 - 5.1-5.6 Violated in 0 structures by 0.00 A. Peak 10945 from cnoeabs.peaks (2.70, 2.00, 16.64 ppm; 4.36 A): 1 out of 2 assignments used, quality = 0.77: HB3 ASP 13 + QE MET 11 OK 77 85 100 91 3.0-4.1 1.8/8007=69...(6) HB3 ASP 16 - QE MET 11 far 0 99 0 - 5.5-12.4 Violated in 0 structures by 0.00 A. Peak 10946 from cnoeabs.peaks (2.95, 2.00, 16.64 ppm; 4.87 A): 2 out of 3 assignments used, quality = 0.85: HE2 LYS 61 + QE MET 11 OK 72 92 95 83 2.4-5.2 10879/43=58...(7) HE3 LYS 61 + QE MET 11 OK 45 92 80 62 2.6-5.8 9858/10590=19...(7) HB2 HIS 14 - QE MET 11 poor 14 71 20 - 4.3-8.5 Violated in 0 structures by 0.00 A. Peak 10947 from cnoeabs.peaks (6.97, 2.00, 16.64 ppm; 4.97 A): 0 out of 2 assignments used, quality = 0.00: HD2 HIS 10 - QE MET 11 far 10 100 10 - 4.7-7.5 HH2 TRP 17 - QE MET 11 far 4 78 5 - 5.3-8.0 Violated in 17 structures by 0.55 A. Peak 10948 from cnoeabs.peaks (9.98, 1.92, 27.30 ppm; 6.65 A increased from 5.60 A): 2 out of 2 assignments used, quality = 1.00: HE1 TRP 17 + HG2 PRO 12 OK 100 100 100 100 4.5-6.6 8040/2.3=100...(9) * HE1 TRP 17 + HG3 PRO 12 OK 90 100 90 100 4.7-7.0 8040/2.3=100...(10) Violated in 0 structures by 0.00 A. Peak 10949 from cnoeabs.peaks (9.98, 1.76, 31.89 ppm; 5.43 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 17 + HB2 PRO 12 OK 100 100 100 100 2.7-4.6 8038/1.8=78...(10) Violated in 0 structures by 0.00 A. Peak 10950 from cnoeabs.peaks (9.96, 4.33, 63.12 ppm; 5.66 A): 1 out of 1 assignment used, quality = 0.83: * HE1 TRP 17 + HA PRO 12 OK 83 83 100 100 2.1-5.0 8040/2.3=68, 8038/2.3=56...(10) Violated in 0 structures by 0.00 A. Peak 10951 from cnoeabs.peaks (4.33, 2.52, 40.83 ppm; 5.38 A increased from 4.78 A): 1 out of 1 assignment used, quality = 0.98: HA PRO 12 + HB2 ASP 13 OK 98 98 100 100 4.4-5.2 6003/6011=96, 8003=94...(4) Violated in 0 structures by 0.00 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 far 15 99 15 - 5.4-9.4 Violated in 18 structures by 1.96 A. Peak 10953 from cnoeabs.peaks (7.07, 2.68, 40.83 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.61: HD1 TRP 17 + HB3 ASP 16 OK 61 80 100 77 3.7-6.8 6049/4.6=76 HD1 TRP 17 - HB3 ASP 13 lone 1 97 50 2 5.4-8.6 QD TYR 70 - HB3 TYR 115 far 0 82 0 - 7.6-9.0 H MET 68 - HB3 TYR 115 far 0 94 0 - 9.9-11.3 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 1 assignment used, quality = 0.00: H TRP 17 - HB3 HIS 14 far 0 60 0 - 4.2-8.7 Violated in 20 structures by 2.44 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 0 assignments used, quality = 0.00: Peak 10959 from cnoeabs.peaks (6.88, 3.75, 45.33 ppm; 6.80 A): 2 out of 9 assignments used, quality = 0.82: HZ PHE 23 + HA3 GLY 15 OK 68 100 90 76 3.2-8.0 9835/8358=45...(5) HZ PHE 23 + HA2 GLY 15 OK 45 100 85 53 4.1-7.5 9813/8285=24...(5) HD2 HIS 14 - HA3 GLY 15 lone 2 85 80 2 6.0-7.6 HD2 HIS 14 - HA2 GLY 15 lone 1 85 40 2 5.8-7.9 HE21 GLN 25 - HA2 GLY 15 far 0 92 0 - 7.5-16.5 HE21 GLN 25 - HA3 GLY 15 far 0 92 0 - 8.5-15.1 HE21 GLN 62 - HA3 GLY 15 far 0 81 0 - 8.7-13.1 HE21 GLN 111 - HA3 GLY 15 far 0 99 0 - 8.9-15.9 HE21 GLN 111 - HA2 GLY 15 far 0 99 0 - 9.3-17.3 Violated in 0 structures by 0.00 A. Peak 10960 from cnoeabs.peaks (7.06, 3.75, 45.33 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.97: HD1 TRP 17 + HA3 GLY 15 OK 84 100 100 84 4.0-6.4 ~8033=60, 2.6/11246=40 HD1 TRP 17 + HA2 GLY 15 OK 79 100 100 79 2.4-5.8 2.6/8033=58, ~11246=33, ~8033=23 Violated in 0 structures by 0.00 A. Peak 10961 from cnoeabs.peaks (7.83, 2.55, 40.90 ppm; 4.95 A): 1 out of 3 assignments used, quality = 0.99: H TRP 17 + HB2 ASP 16 OK 99 99 100 100 3.3-4.7 4.6=100 H LEU 26 - HB2 ASP 16 far 0 100 0 - 8.0-17.6 H ARG 55 - HB2 ASP 16 far 0 97 0 - 8.3-16.6 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 2 assignments used, quality = 0.56: HD2 HIS 10 + HB2 MET 11 OK 56 100 100 56 3.6-6.7 8098/1.8=55 HH2 TRP 17 - HB2 MET 11 poor 18 89 20 - 6.1-9.8 Violated in 0 structures by 0.00 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 2.8-4.0 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 1.9-4.5 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 2.6-4.6 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 = 0.94: H MET 11 + HA HIS 10 OK 94 100 100 94 2.1-3.6 11245=91, 4.7/9=33 Violated in 3 structures by 0.01 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 3.6-4.0 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 3.4-4.6 4.8=98, 3.0/425=91...(20) Violated in 0 structures by 0.00 A. Peak 10990 from cnoeabs.peaks (2.89, 4.09, 51.07 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: HB3 ASP 32 + HD3 PRO 33 OK 100 100 100 100 4.3-5.0 4.8=100 HD2 ARG 35 - HD3 PRO 33 far 13 85 15 - 5.9-10.4 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 2.0-3.6 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 3.3-4.2 4.8=100 HD2 ARG 35 - HD2 PRO 33 far 0 100 0 - 6.2-9.7 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 2.2-2.5 6166/6159=89...(19) HG2 LYS 34 + HG3 PRO 33 OK 90 90 100 100 4.0-4.3 ~10968=72, ~10995=54...(18) 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 3.2-4.0 6167/6159=85, 10968=52...(20) HG3 LYS 34 + HG3 PRO 33 OK 22 89 25 100 4.9-5.5 10968/1.8=87...(18) 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 = 0.94: HG3 LYS 34 + HG2 PRO 33 OK 87 87 100 100 3.2-4.0 6167/6160=86, 10968=84...(20) HG3 LYS 34 + HG3 PRO 33 OK 54 99 55 100 4.9-5.5 10968/1.8=89...(18) 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 = 1.00: HG2 LYS 34 + HG3 PRO 33 OK 100 100 100 100 4.0-4.3 ~10968=62, 11479=49...(18) HG2 LYS 34 + HG2 PRO 33 OK 89 89 100 100 2.2-2.5 6166/6160=78...(19) 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 4.0-4.4 9530/1.8=95, 9409/2.3=84...(6) HE22 GLN 22 - HB3 LYS 36 far 0 100 0 - 6.3-9.4 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 = 0.76: HA PRO 33 + HE2 LYS 36 OK 51 73 90 78 2.0-5.8 9790/3.0=31...(10) HA PRO 33 + HE3 LYS 36 OK 50 73 85 80 2.0-4.6 9790/3.0=31...(10) Violated in 1 structures by 0.01 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 2.8-3.7 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 2.7-3.3 10661/8194=83...(12) QD2 LEU 116 - HA MET 46 far 0 63 0 - 7.5-8.0 QD1 LEU 116 - HA MET 46 far 0 98 0 - 9.9-10.4 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 3 assignments used, quality = 1.00: QG2 VAL 53 + HB3 MET 46 OK 100 100 100 100 3.8-4.7 10492/1085=98...(20) HB2 LEU 116 - HB3 MET 46 far 0 95 0 - 8.4-9.9 HG3 LYS 114 - HB3 MET 46 far 0 100 0 - 9.2-10.6 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 2 assignments used, quality = 0.99: QG2 VAL 53 + HG3 MET 46 OK 99 99 100 100 3.4-4.0 10699/3.3=94...(25) HB2 LEU 116 - HG3 MET 46 far 0 73 0 - 8.6-9.9 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 2.7-4.0 8151=97, 10701/3.3=89...(14) Violated in 0 structures by 0.00 A. Peak 11009 from cnoeabs.peaks (1.78, 0.86, 17.79 ppm; 4.11 A increased from 3.66 A): 1 out of 10 assignments used, quality = 0.99: HG2 PRO 57 + QG2 ILE 56 OK 99 99 100 100 4.0-4.1 11020=98, 2.3/8263=57...(21) HB3 MET 59 - QG2 ILE 101 poor 10 49 20 - 2.7-4.9 HB3 ARG 55 - QG2 ILE 56 far 0 100 0 - 5.5-6.9 HB3 MET 59 - QG2 ILE 56 far 0 100 0 - 6.1-7.8 HG LEU 39 - QG2 ILE 56 far 0 100 0 - 7.9-8.8 HG LEU 95 - QG2 ILE 101 far 0 36 0 - 8.6-9.5 HG2 PRO 57 - QG2 ILE 101 far 0 47 0 - 8.7-9.7 HB3 LYS 24 - QG2 ILE 56 far 0 83 0 - 8.7-10.4 HG LEU 95 - QG2 ILE 56 far 0 85 0 - 9.1-9.8 HB3 ARG 35 - QG2 ILE 56 far 0 97 0 - 9.8-11.6 Violated in 1 structures by 0.00 A. Peak 11010 from cnoeabs.peaks (1.61, 0.86, 17.79 ppm; 3.63 A): 1 out of 10 assignments used, quality = 0.55: HB3 LEU 64 + QG2 ILE 56 OK 55 100 100 55 2.8-3.8 1830=40, 3.8/6618=9...(5) HB2 LEU 97 - QG2 ILE 101 far 0 47 0 - 4.6-5.7 HG LEU 108 - QG2 ILE 101 far 0 48 0 - 4.8-5.7 HB3 LEU 26 - QG2 ILE 56 far 0 73 0 - 5.1-5.8 HD2 LYS 61 - QG2 ILE 101 far 0 37 0 - 6.4-10.5 HD3 LYS 61 - QG2 ILE 101 far 0 37 0 - 6.4-10.4 HB3 LEU 64 - QG2 ILE 101 far 0 48 0 - 7.5-9.0 HD2 LYS 24 - QG2 ILE 56 far 0 89 0 - 8.9-11.9 HG LEU 108 - QG2 ILE 56 far 0 100 0 - 9.2-9.8 HB2 LEU 97 - QG2 ILE 56 far 0 99 0 - 9.3-10.3 Violated in 3 structures by 0.01 A. Peak 11011 from cnoeabs.peaks (1.78, 0.63, 25.34 ppm; 3.42 A): 1 out of 7 assignments used, quality = 1.00: HG2 PRO 57 + QD2 LEU 64 OK 100 100 100 100 2.4-2.8 8267=81, 1.8/11012=64...(24) HB3 MET 59 - QD2 LEU 64 far 5 100 5 - 3.7-5.5 HG LEU 95 - QD2 LEU 64 far 0 78 0 - 6.4-6.7 HB3 ARG 55 - QD2 LEU 64 far 0 99 0 - 8.1-10.0 HB3 LEU 72 - QD2 LEU 64 far 0 63 0 - 8.3-8.6 HG LEU 72 - QD2 LEU 64 far 0 100 0 - 9.4-9.8 HG LEU 39 - QD2 LEU 64 far 0 99 0 - 9.7-10.2 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 4 assignments used, quality = 0.99: HG3 PRO 57 + QD2 LEU 64 OK 99 99 100 100 1.9-2.2 1.8/9879=82...(24) HG2 ARG 55 - QD2 LEU 64 far 0 83 0 - 7.5-10.7 HG3 ARG 55 - QD2 LEU 64 far 0 78 0 - 7.7-11.0 HB2 LEU 29 - QD2 LEU 64 far 0 100 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 11013 from cnoeabs.peaks (1.97, 0.63, 25.34 ppm; 4.17 A increased from 3.51 A): 1 out of 4 assignments used, quality = 0.75: QE MET 59 + QD2 LEU 64 OK 75 76 100 99 3.3-4.1 10409=59, 10107/2.1=56...(19) HB ILE 56 - QD2 LEU 64 far 0 97 0 - 5.8-7.2 HB VAL 63 - QD2 LEU 64 far 0 73 0 - 6.7-7.3 QE MET 113 - QD2 LEU 64 far 0 68 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 11014 from cnoeabs.peaks (1.88, 0.63, 25.34 ppm; 3.54 A): 1 out of 6 assignments used, quality = 0.93: HB3 GLN 111 + QD2 LEU 64 OK 93 95 100 98 1.9-2.8 3.0/8373=51, 1.8/9880=51...(13) HG LEU 69 - QD2 LEU 64 far 0 71 0 - 4.2-4.6 HB3 LEU 69 - QD2 LEU 64 far 0 83 0 - 4.5-4.8 QE MET 68 - QD2 LEU 64 far 0 78 0 - 8.2-8.4 HB ILE 101 - QD2 LEU 64 far 0 90 0 - 8.3-9.0 HG13 ILE 83 - QD2 LEU 64 far 0 60 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 11015 from cnoeabs.peaks (0.99, 0.63, 25.34 ppm; 2.94 A): 1 out of 5 assignments used, quality = 0.78: QD2 LEU 69 + QD2 LEU 64 OK 78 81 100 97 1.8-2.0 8478=58, 2.1/11376=50...(19) QD1 LEU 116 - QD2 LEU 64 far 0 100 0 - 4.0-4.6 QD2 LEU 116 - QD2 LEU 64 far 0 83 0 - 5.5-6.1 QD1 LEU 29 - QD2 LEU 64 far 0 65 0 - 6.2-6.7 QG2 THR 51 - QD2 LEU 64 far 0 60 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 11016 from cnoeabs.peaks (1.77, 0.86, 22.38 ppm; 3.97 A increased from 3.18 A): 1 out of 11 assignments used, quality = 0.70: HG LEU 95 + QD2 LEU 97 OK 70 70 100 100 3.7-4.0 ~10096=32, ~10117=31...(29) HB3 MET 59 - QD2 LEU 97 poor 16 81 20 - 2.5-4.8 HG LEU 95 - QD1 LEU 64 poor 12 92 35 38 4.2-4.4 8389/1855=26, 2.1/941=9...(5) HB3 MET 59 - QD1 LEU 64 far 10 100 10 - 4.1-5.6 HG2 PRO 57 - QD1 LEU 64 far 0 97 0 - 5.0-5.4 HG LEU 72 - QD1 LEU 64 far 0 97 0 - 7.4-7.7 HG2 PRO 57 - QD2 LEU 97 far 0 77 0 - 8.0-8.8 HG LEU 72 - QD2 LEU 97 far 0 76 0 - 8.1-8.5 HG LEU 39 - QD1 LEU 64 far 0 100 0 - 8.6-9.6 HB3 ARG 35 - QD1 LEU 64 far 0 99 0 - 9.8-11.9 HB2 PRO 12 - QD2 LEU 97 far 0 72 0 - 9.9-14.3 Violated in 3 structures by 0.00 A. Peak 11017 from cnoeabs.peaks (1.51, 0.86, 22.38 ppm; 4.58 A increased from 3.86 A): 1 out of 11 assignments used, quality = 1.00: HG3 PRO 57 + QD1 LEU 64 OK 100 100 100 100 4.1-4.4 11012/2.1=85...(30) HG13 ILE 101 - QD2 LEU 97 far 0 55 0 - 5.3-5.9 HB3 LEU 29 - QD1 LEU 64 far 0 68 0 - 6.7-7.5 HG3 PRO 57 - QD2 LEU 97 far 0 81 0 - 6.7-7.4 HG2 LYS 93 - QD2 LEU 97 far 0 72 0 - 6.8-7.3 HB3 LEU 29 - QD2 LEU 97 far 0 49 0 - 6.9-8.0 HB2 LEU 29 - QD1 LEU 64 far 0 97 0 - 7.6-8.6 HG13 ILE 101 - QD1 LEU 64 far 0 76 0 - 8.3-9.6 HB2 LEU 29 - QD2 LEU 97 far 0 76 0 - 8.4-9.3 HD3 LYS 114 - QD1 LEU 64 far 0 81 0 - 8.4-11.3 HG2 LYS 93 - QD1 LEU 64 far 0 93 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 11018 from cnoeabs.peaks (1.76, 1.14, 27.00 ppm; 4.90 A increased from 4.36 A): 1 out of 5 assignments used, quality = 0.81: HG2 PRO 57 + HG LEU 64 OK 81 81 100 100 4.3-4.8 1.8/10628=98...(29) HB3 MET 59 - HG LEU 64 far 0 92 0 - 5.7-7.6 HG LEU 95 - HG LEU 64 far 0 100 0 - 7.1-7.6 HG LEU 39 - HG LEU 64 far 0 97 0 - 9.7-10.3 HB3 ARG 55 - HG LEU 64 far 0 96 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 11019 from cnoeabs.peaks (1.14, 1.78, 27.60 ppm; 6.73 A): 1 out of 2 assignments used, quality = 1.00: HG LEU 64 + HG2 PRO 57 OK 100 100 100 100 4.3-4.8 2.1/8267=100...(29) QG2 THR 92 - HG2 PRO 57 far 0 87 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 11020 from cnoeabs.peaks (0.87, 1.78, 27.60 ppm; 4.06 A): 1 out of 6 assignments used, quality = 0.99: QG2 ILE 56 + HG2 PRO 57 OK 99 99 100 100 4.0-4.1 10621=95, 8263/2.3=52...(21) QD1 LEU 64 - HG2 PRO 57 far 0 96 0 - 5.0-5.4 QD1 LEU 97 - HG2 PRO 57 far 0 98 0 - 6.8-7.9 QD2 LEU 97 - HG2 PRO 57 far 0 71 0 - 8.0-8.8 QG2 ILE 101 - HG2 PRO 57 far 0 97 0 - 8.7-9.7 QD1 ILE 101 - HG2 PRO 57 far 0 93 0 - 8.9-9.9 Violated in 3 structures by 0.00 A. Peak 11021 from cnoeabs.peaks (1.62, 2.38, 32.38 ppm; 6.19 A): 6 out of 12 assignments used, quality = 1.00: HB3 LEU 64 + HG2 MET 59 OK 99 99 100 100 3.7-6.4 ~10988=76, ~10634=71...(23) HG LEU 108 + HG3 MET 59 OK 90 90 100 100 4.2-6.3 ~10170=79, 10565/3.4=54...(13) HB2 LEU 97 + HG2 MET 59 OK 89 89 100 100 2.4-6.3 3.1/8378=99, ~10109=66...(27) HG LEU 108 + HG2 MET 59 OK 87 92 95 100 4.9-6.8 ~10170=79, 10565/3.4=54...(13) HB2 LEU 97 + HG3 MET 59 OK 87 87 100 100 3.5-5.4 ~8378=86, ~10109=66...(30) HB3 LEU 64 + HG3 MET 59 OK 34 98 35 100 2.9-6.9 ~10988=76, ~10634=71...(26) HB2 PRO 57 - HG2 MET 59 poor 20 65 30 - 3.2-7.2 HB2 PRO 57 - HG3 MET 59 poor 5 64 35 20 3.9-7.0 1843/8374=18 HD2 LYS 61 - HG3 MET 59 far 3 58 5 - 6.5-12.6 HD3 LYS 61 - HG3 MET 59 far 0 58 0 - 6.8-12.3 HD2 LYS 61 - HG2 MET 59 far 0 60 0 - 7.6-12.1 HD3 LYS 61 - HG2 MET 59 far 0 60 0 - 7.7-11.3 Violated in 0 structures by 0.00 A. Peak 11023 from cnoeabs.peaks (1.98, 4.17, 53.78 ppm; 5.89 A increased from 4.96 A): 2 out of 4 assignments used, quality = 1.00: QE MET 59 + HA LEU 64 OK 99 99 100 100 4.5-6.1 10107/3.9=89...(8) HB VAL 63 + HA LEU 64 OK 99 99 100 100 5.8-6.0 1797/3.0=94, 2.1/9831=78...(8) HB ILE 56 - HA LEU 64 far 0 65 0 - 7.0-8.1 HB2 GLN 111 - HA LEU 64 far 0 92 0 - 7.1-8.2 Violated in 0 structures by 0.00 A. Peak 11026 from cnoeabs.peaks (-1.13, 0.93, 18.02 ppm; 4.25 A increased from 4.00 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + QG2 ILE 91 OK 100 100 100 100 3.7-4.3 11029/2989=84, 8811=82...(22) Violated in 1 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 2.6-2.9 11029/2.1=95...(18) 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 1.9-2.7 8809=97, 11029/2.1=88...(18) 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 2.7-3.1 8812=84, 11036/8977=48...(27) 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 4.0-4.2 2.1/8970=100...(32) Violated in 0 structures by 0.00 A. Peak 11031 from cnoeabs.peaks (0.77, 1.42, 27.10 ppm; 4.03 A increased from 3.58 A): 2 out of 7 assignments used, quality = 0.97: QG2 VAL 73 + HG12 ILE 91 OK 90 90 100 100 3.7-4.2 8977/2.1=90...(28) QD1 LEU 108 + HG12 ILE 91 OK 69 71 100 98 3.9-4.3 9911/3.0=55...(13) QD1 LEU 72 - HG12 ILE 91 far 0 93 0 - 5.1-5.5 QD2 LEU 95 - HG12 ILE 91 far 0 99 0 - 5.8-6.3 QD2 LEU 72 - HG12 ILE 91 far 0 97 0 - 6.4-6.5 QD1 LEU 79 - HG12 ILE 91 far 0 97 0 - 6.5-6.9 QG2 THR 74 - HG12 ILE 91 far 0 96 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 11032 from cnoeabs.peaks (0.77, 1.05, 27.10 ppm; 3.61 A): 1 out of 10 assignments used, quality = 0.90: QG2 VAL 73 + HG13 ILE 91 OK 90 90 100 100 2.1-2.7 8977/2.1=83, 8596/1.8=57...(29) QD1 LEU 108 - HG13 ILE 91 far 0 71 0 - 4.0-4.3 QD1 LEU 79 - HG13 ILE 91 far 0 97 0 - 5.2-5.6 QD1 LEU 72 - HG13 ILE 91 far 0 93 0 - 5.4-5.8 QD2 LEU 95 - HG13 ILE 91 far 0 99 0 - 5.6-6.2 QD2 LEU 72 - HG13 ILE 91 far 0 97 0 - 6.3-6.5 QG2 THR 74 - HG13 ILE 91 far 0 96 0 - 7.4-7.8 QD2 LEU 126 - HG13 ILE 91 far 0 85 0 - 9.4-10.6 QG1 VAL 80 - HG13 ILE 91 far 0 71 0 - 9.9-10.3 QD1 ILE 136 - HG13 ILE 91 far 0 92 0 - 10.0-10.5 Violated in 0 structures by 0.00 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 4.3-4.6 ~8977=100, 2.1/11032=100...(30) Violated in 0 structures by 0.00 A. Peak 11034 from cnoeabs.peaks (4.17, 3.19, 65.90 ppm; 5.50 A increased from 5.18 A): 1 out of 3 assignments used, quality = 1.00: * HG1 THR 74 + HA VAL 73 OK 100 100 100 100 5.2-5.2 8610/3.6=97, 8572/3.0=87...(14) HA LYS 76 - HA VAL 73 far 14 90 15 - 5.8-5.9 HA TRP 88 - HA VAL 73 far 10 100 10 - 5.8-6.1 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 3.8-4.1 2.1/8804=97...(32) 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 3.0-3.5 2.1/8594=72...(36) Violated in 1 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 4.8-5.0 8585/8569=95...(8) QD2 LEU 132 - HA THR 74 far 0 97 0 - 9.7-10.0 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 3.3-3.5 2.1/8582=100...(36) HB2 LEU 116 - HA VAL 73 far 0 90 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 11039 from cnoeabs.peaks (1.37, 3.19, 65.90 ppm; 5.45 A): 1 out of 5 assignments used, quality = 1.00: HB VAL 82 + HA VAL 73 OK 100 100 100 100 4.1-4.5 2.1/8583=100...(27) HD3 LYS 76 - HA VAL 73 far 7 65 10 - 5.5-6.3 HB2 LEU 69 - HA VAL 73 far 0 97 0 - 7.9-8.0 HB2 ARG 109 - HA VAL 73 far 0 99 0 - 8.9-11.2 HG LEU 116 - HA VAL 73 far 0 60 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 11040 from cnoeabs.peaks (0.95, 3.19, 65.90 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.76: QG2 ILE 91 + HA VAL 73 OK 76 76 100 100 3.1-3.5 3.3/8582=100...(36) HB2 LEU 108 - HA VAL 73 far 0 81 0 - 7.2-7.6 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 2.1-2.4 9693/10017=56...(15) HA LEU 108 - QG2 ILE 83 far 0 100 0 - 8.7-9.4 HA THR 107 - QG2 ILE 83 far 0 97 0 - 8.7-9.4 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 3 assignments used, quality = 0.98: HG13 ILE 136 + QG2 ILE 83 OK 98 99 100 99 3.2-3.8 10023/2541=65...(13) HG2 ARG 140 - QG2 ILE 83 far 0 99 0 - 5.3-6.4 HG3 ARG 141 - QG2 ILE 83 far 0 81 0 - 8.4-10.0 Violated in 0 structures by 0.00 A. Peak 11043 from cnoeabs.peaks (1.39, 0.85, 16.44 ppm; 3.71 A): 0 out of 4 assignments used, quality = 0.00: HB2 ARG 109 - QG2 ILE 83 far 0 93 0 - 4.1-4.8 HG LEU 132 - QG2 ILE 83 far 0 89 0 - 5.2-5.4 HB VAL 82 - QG2 ILE 83 far 0 76 0 - 5.4-5.5 HG2 LYS 86 - QG2 ILE 83 far 0 100 0 - 5.6-6.5 Violated in 20 structures by 0.44 A. Peak 11044 from cnoeabs.peaks (2.00, 0.88, 16.73 ppm; 3.79 A): 1 out of 3 assignments used, quality = 0.95: QE MET 113 + QG2 ILE 136 OK 95 96 100 100 3.2-3.7 9332=93, 9331/3.0=71...(12) HB2 GLU 142 - QG2 ILE 136 far 0 83 0 - 7.7-8.4 QE MET 59 - QG2 ILE 136 far 0 92 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 11045 from cnoeabs.peaks (0.66, 1.99, 15.64 ppm; 3.79 A increased from 3.37 A): 1 out of 5 assignments used, quality = 0.85: QD1 ILE 83 + QE MET 113 OK 85 89 100 96 3.3-3.8 10004/9329=57...(9) QD2 LEU 64 - QE MET 113 far 0 68 0 - 7.9-8.4 HB3 LEU 116 - QE MET 113 far 0 81 0 - 8.7-9.4 QD1 LEU 126 - QE MET 113 far 0 83 0 - 9.0-10.0 QD2 LEU 66 - QE MET 113 far 0 97 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 11046 from cnoeabs.peaks (2.20, 2.00, 16.64 ppm; 4.37 A increased from 3.88 A): 1 out of 1 assignment used, quality = 0.93: HB3 PRO 12 + QE MET 11 OK 93 93 100 100 3.7-4.6 3.0/8017=71, 3.0/8016=68...(17) Violated in 3 structures by 0.02 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 9 63 15 - 3.4-8.7 H LYS 61 - HA PRO 12 far 0 99 0 - 8.8-11.2 Violated in 17 structures by 2.05 A. Peak 11048 from cnoeabs.peaks (7.29, 1.76, 31.89 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.99: HZ2 TRP 17 + HB2 PRO 12 OK 99 99 100 100 2.0-3.8 9771/1.8=81...(12) Violated in 0 structures by 0.00 A. Peak 11049 from cnoeabs.peaks (7.28, 4.33, 63.12 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HZ2 TRP 17 + HA PRO 12 OK 100 100 100 100 2.0-4.5 11048/2.3=92...(10) Violated in 0 structures by 0.00 A. Peak 11051 from cnoeabs.peaks (2.43, 1.92, 27.30 ppm; 4.18 A): 1 out of 8 assignments used, quality = 0.94: HG2 MET 11 + HG2 PRO 12 OK 94 94 100 100 4.0-4.4 8014/2.3=56, 3.9/8019=46...(21) HG2 GLN 47 - HG2 PRO 52 poor 17 84 20 - 3.7-7.1 HG2 MET 11 - HG3 PRO 12 far 9 94 10 - 4.4-5.6 QE MET 46 - HG2 PRO 52 far 0 78 0 - 5.3-7.0 HG3 GLN 47 - HG2 PRO 52 far 0 84 0 - 5.4-7.2 HG3 GLN 25 - HG3 PRO 12 far 0 68 0 - 8.6-17.0 HG3 GLN 25 - HG2 PRO 12 far 0 68 0 - 9.0-15.6 HG3 GLU 131 - HG13 ILE 83 far 0 62 0 - 9.8-10.3 Violated in 4 structures by 0.05 A. Peak 11052 from cnoeabs.peaks (2.67, 4.33, 63.12 ppm; 5.02 A increased from 4.46 A): 1 out of 2 assignments used, quality = 0.88: HB3 ASP 13 + HA PRO 12 OK 88 89 100 100 4.5-4.9 3.8/6003=90, 1.8/8003=77...(4) HB3 ASP 16 - HA PRO 12 far 0 60 0 - 6.1-12.5 Violated in 0 structures by 0.00 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 - 4.5-11.8 QE MET 11 - HB3 HIS 14 lone 1 94 35 2 4.0-7.7 44/1668=1 HB3 MET 11 - HB3 HIS 14 far 0 65 0 - 8.7-11.3 QE MET 59 - HB3 HIS 14 far 0 100 0 - 9.5-15.1 Violated in 12 structures by 0.86 A. Peak 11058 from cnoeabs.peaks (8.44, 2.93, 30.32 ppm; 6.74 A): 1 out of 2 assignments used, quality = 0.78: H GLY 15 + HB2 HIS 14 OK 78 78 100 100 2.3-4.7 4.2=100 H LYS 61 - HB2 HIS 14 far 10 95 10 - 6.5-10.1 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 3 assignments used, quality = 0.00: HD2 HIS 14 - HE3 TRP 17 far 0 100 0 - 3.7-12.0 HZ PHE 23 - HE3 TRP 17 far 0 81 0 - 7.1-14.9 HE21 GLN 22 - HE3 TRP 17 far 0 100 0 - 9.7-21.4 Violated in 20 structures by 4.53 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 1.9-2.6 2822=96, 8991/8993=57...(15) HA LYS 76 - HE3 TRP 88 far 0 99 0 - 9.7-10.5 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 4 assignments used, quality = 0.99: HB ILE 91 + HE3 TRP 88 OK 99 99 100 100 2.1-2.3 2.1/8998=98, 3.2/8993=85...(20) HG3 MET 59 - HE3 TRP 88 far 0 99 0 - 8.2-10.7 HG2 MET 59 - HE3 TRP 88 far 0 100 0 - 8.8-10.6 HG2 GLN 25 - HE3 TRP 17 far 0 38 0 - 9.2-17.7 Violated in 0 structures by 0.00 A. Peak 11063 from cnoeabs.peaks (1.16, 7.20, 120.15 ppm; 5.21 A): 3 out of 7 assignments used, quality = 1.00: QD1 LEU 69 + HE3 TRP 88 OK 99 99 100 100 3.6-4.0 8458/2.5=93...(11) QG2 THR 92 + HE3 TRP 88 OK 99 99 100 100 3.8-4.2 10086=78, 7076/9004=73...(12) HB3 LEU 108 + HE3 TRP 88 OK 68 68 100 100 3.1-3.5 3.2/10226=82...(13) QG2 THR 18 - HE3 TRP 17 poor 15 27 55 - 2.0-7.9 HB2 LEU 72 - HE3 TRP 88 far 0 99 0 - 5.9-6.2 HG2 LYS 76 - HE3 TRP 88 far 0 100 0 - 7.0-8.0 HG LEU 64 - HE3 TRP 88 far 0 78 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 11064 from cnoeabs.peaks (0.76, 7.20, 120.15 ppm; 4.65 A): 3 out of 9 assignments used, quality = 1.00: QG2 VAL 73 + HE3 TRP 88 OK 100 100 100 100 3.6-3.8 8555/2.5=88...(15) QD1 LEU 108 + HE3 TRP 88 OK 97 97 100 100 2.1-2.5 2.1/10226=84...(24) QD2 LEU 108 + HE3 TRP 88 OK 65 65 100 100 3.2-3.6 2.1/9914=68, 10226=52...(20) QD1 LEU 79 - HE3 TRP 88 far 0 73 0 - 5.2-5.7 QD2 LEU 95 - HE3 TRP 88 far 0 83 0 - 5.6-6.3 QD1 LEU 72 - HE3 TRP 88 far 0 100 0 - 7.0-7.4 QD2 LEU 72 - HE3 TRP 88 far 0 100 0 - 7.5-7.8 QG2 THR 74 - HE3 TRP 88 far 0 68 0 - 9.1-9.2 QD1 ILE 136 - HE3 TRP 88 far 0 100 0 - 9.5-10.3 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 2.7-3.1 8998=97, 8999/2.5=90...(17) HB2 LEU 108 + HE3 TRP 88 OK 98 99 100 100 3.1-3.4 3503/10226=79...(13) QG1 VAL 63 - HE3 TRP 17 far 0 33 0 - 7.1-13.2 HB2 LEU 64 - HE3 TRP 88 far 0 100 0 - 8.8-9.9 QG2 VAL 63 - HE3 TRP 17 far 0 38 0 - 9.0-14.3 QG2 VAL 80 - HE3 TRP 88 far 0 65 0 - 10.0-10.5 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 2.2-2.8 2.1/8993=99, 3.2/8998=95...(16) 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 5 assignments used, quality = 1.00: QG2 THR 92 + HZ3 TRP 88 OK 99 100 100 99 5.0-5.5 10086/2.5=85...(7) QD1 LEU 69 + HZ3 TRP 88 OK 97 97 100 100 2.7-3.1 8458=95, 9894/8999=91...(10) HB2 LEU 72 + HZ3 TRP 88 OK 68 97 75 93 5.5-6.1 8536/8999=69...(5) HG2 LYS 76 - HZ3 TRP 88 far 0 99 0 - 6.9-8.1 HG LEU 64 - HZ3 TRP 88 far 0 87 0 - 7.9-9.0 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 2.2-3.1 11083/1.8=93...(11) 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 6 assignments used, quality = 0.98: QG2 THR 74 + HG2 ARG 124 OK 91 100 100 91 1.9-2.9 9481/4208=49...(11) QD2 LEU 126 + HG2 ARG 124 OK 79 99 80 100 3.3-4.5 2.1/11071=54...(28) QG2 VAL 73 - HG2 ARG 124 far 0 63 0 - 7.8-8.9 QD1 LEU 79 - HG2 ARG 124 far 0 100 0 - 8.8-10.0 QD2 LEU 72 - HG2 ARG 124 far 0 78 0 - 9.6-10.4 QD1 LEU 72 - HG2 ARG 124 far 0 68 0 - 9.7-10.6 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 2 assignments used, quality = 1.00: QD1 LEU 126 + HG2 ARG 124 OK 100 100 100 100 2.0-3.1 10676/1.8=71...(26) QD2 LEU 79 - HG2 ARG 124 far 0 83 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 11072 from cnoeabs.peaks (0.64, 1.58, 26.40 ppm; 4.08 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 126 + HG3 ARG 124 OK 100 100 100 100 3.6-4.3 10257/1.8=83...(27) QD2 LEU 79 + HG2 ARG 109 OK 31 33 100 96 3.2-4.1 9272/3.9=26...(27) QD2 LEU 79 - HG3 ARG 109 far 0 48 0 - 4.6-5.5 QD2 LEU 64 - HG2 ARG 109 far 0 47 0 - 8.1-9.1 QD2 LEU 64 - HG3 ARG 109 far 0 66 0 - 8.8-9.9 QD1 LEU 126 - HG2 ARG 109 far 0 51 0 - 9.5-10.9 QD2 LEU 79 - HG3 ARG 124 far 0 76 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 11073 from cnoeabs.peaks (0.80, 1.58, 26.40 ppm; 3.70 A): 3 out of 7 assignments used, quality = 0.91: QG2 THR 74 + HG3 ARG 124 OK 71 95 80 94 3.2-4.4 9481/3.0=47...(10) QD1 LEU 79 + HG3 ARG 109 OK 49 61 85 94 3.5-4.8 2400/1.8=33, 9271/3.9=22...(20) QD1 LEU 79 + HG2 ARG 109 OK 39 43 100 92 2.3-3.8 9271/3.9=22, 2400=21...(22) QD2 LEU 126 - HG3 ARG 124 far 0 99 0 - 4.2-5.1 QG1 VAL 80 - HG2 ARG 109 far 0 52 0 - 6.6-8.7 QG1 VAL 80 - HG3 ARG 109 far 0 73 0 - 6.7-9.0 QG2 THR 74 - HG2 ARG 109 far 0 45 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 11074 from cnoeabs.peaks (1.46, 3.30, 41.21 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: HG LEU 126 + HD2 ARG 124 OK 100 100 100 100 2.0-3.6 2.1/10254=87, ~10681=69...(21) HB3 LYS 123 - HD2 ARG 124 far 0 99 0 - 7.0-7.7 Violated in 0 structures by 0.00 A. Peak 11075 from cnoeabs.peaks (1.47, 3.22, 41.21 ppm; 5.09 A): 1 out of 2 assignments used, quality = 1.00: HG LEU 126 + HD3 ARG 124 OK 100 100 100 100 2.0-3.7 2.1/9479=94...(21) HB3 LYS 123 - HD3 ARG 124 far 0 89 0 - 6.0-7.2 Violated in 0 structures by 0.00 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 2.6-3.6 10680/1.8=91, ~10256=83...(18) HA PRO 118 - HB3 LEU 126 far 0 68 0 - 9.8-12.3 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 4 assignments used, quality = 0.83: HA3 GLY 78 + HB2 LEU 126 OK 83 83 100 100 2.4-4.4 10253/4300=86, ~10256=81...(16) HA3 GLY 78 - HB3 LEU 79 poor 9 34 100 27 4.7-4.9 8712/8591=22, 10253/2378=4 HA PRO 118 - HB3 LEU 79 far 0 33 0 - 8.3-9.2 HA ALA 135 - HB3 LEU 79 far 0 48 0 - 9.8-10.2 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 2.1-3.8 1.8/10255=92...(20) HD3 ARG 109 - QD1 LEU 126 far 0 96 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 11079 from cnoeabs.peaks (3.19, 0.64, 24.26 ppm; 5.68 A): 2 out of 3 assignments used, quality = 0.83: HD3 ARG 124 + QD1 LEU 126 OK 65 65 100 100 2.7-4.3 1.8/10254=100...(18) HA VAL 73 + QD1 LEU 126 OK 50 100 50 100 5.8-6.1 3.2/10249=92...(6) HB3 TYR 117 - QD1 LEU 126 far 0 63 0 - 8.5-9.8 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 1 assignment used, quality = 1.00: HB3 ARG 124 + HG LEU 126 OK 100 100 100 100 2.0-2.5 9495/2.1=81, ~9482=44...(24) Violated in 0 structures by 0.00 A. Peak 11085 from cnoeabs.peaks (7.85, 4.73, 54.64 ppm; 6.16 A): 1 out of 1 assignment used, quality = 0.99: H TYR 119 + HA LEU 116 OK 99 100 100 99 3.8-4.1 2.8/11110=73...(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 4.8-5.2 9391/3.2=100, ~8156=94...(20) Violated in 0 structures by 0.00 A. Peak 11087 from cnoeabs.peaks (6.32, 1.01, 24.27 ppm; 4.24 A increased from 3.99 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 119 + QD2 LEU 116 OK 99 100 100 99 3.6-4.3 8160/8143=65...(12) Violated in 1 structures by 0.00 A. Peak 11089 from cnoeabs.peaks (1.73, 1.01, 24.27 ppm; 5.02 A increased from 4.72 A): 1 out of 2 assignments used, quality = 1.00: HG LEU 66 + QD2 LEU 116 OK 100 100 100 100 3.2-4.9 2.9/11090=83, ~9393=77...(25) HB2 ARG 49 - QD2 LEU 116 far 0 95 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 11090 from cnoeabs.peaks (1.56, 1.01, 24.27 ppm; 4.06 A): 1 out of 3 assignments used, quality = 0.99: HB2 LEU 66 + QD2 LEU 116 OK 99 99 100 100 3.4-4.1 3.0/9375=51...(30) HG3 ARG 124 - QD2 LEU 116 far 0 95 0 - 8.3-9.5 HB3 LEU 79 - QD2 LEU 116 far 0 93 0 - 8.4-8.8 Violated in 1 structures by 0.00 A. Peak 11091 from cnoeabs.peaks (3.24, 0.99, 27.97 ppm; 5.30 A): 1 out of 3 assignments used, quality = 0.90: HB2 TYR 112 + QD1 LEU 116 OK 90 90 100 100 3.7-4.2 2.7/9398=96...(21) HB3 TYR 117 - QD1 LEU 116 far 0 85 0 - 6.5-6.9 HG3 MET 46 - QD1 LEU 116 far 0 78 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 11092 from cnoeabs.peaks (0.24, 1.01, 24.27 ppm; 5.93 A increased from 4.74 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 71 + QD2 LEU 116 OK 100 100 100 100 5.7-6.0 8522/9403=76...(7) Violated in 3 structures by 0.01 A. Peak 11093 from cnoeabs.peaks (2.77, 1.01, 24.27 ppm; 4.76 A increased from 4.48 A): 1 out of 8 assignments used, quality = 0.95: HB3 TYR 119 + QD2 LEU 116 OK 95 96 100 100 4.2-4.6 2.7/11087=79...(13) HB3 PHE 43 - QD2 LEU 116 far 0 73 0 - 7.2-7.9 HB3 ASP 41 - QD2 LEU 116 far 0 60 0 - 7.3-8.3 HB2 ASP 41 - QD2 LEU 116 far 0 100 0 - 7.5-9.1 HE2 LYS 114 - QD2 LEU 116 far 0 97 0 - 8.5-10.0 HG3 MET 113 - QD2 LEU 116 far 0 81 0 - 8.6-9.2 HG3 GLN 111 - QD2 LEU 116 far 0 97 0 - 8.9-9.8 HB3 ASP 40 - QD2 LEU 116 far 0 90 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 11094 from cnoeabs.peaks (2.42, 1.40, 26.69 ppm; 5.75 A): 4 out of 7 assignments used, quality = 1.00: QE MET 46 + HG LEU 116 OK 100 100 100 100 5.3-6.0 10232/2.1=86...(10) QE MET 46 + HG2 ARG 49 OK 72 72 100 100 4.6-5.0 10491=100, 10693/3.0=69...(7) HB3 PRO 118 + HG2 ARG 49 OK 47 72 65 100 4.9-6.7 ~11511=67, ~10983=62...(19) HG2 MET 46 + HG2 ARG 49 OK 34 38 95 95 4.9-6.1 3.3/10491=77...(5) HG3 GLN 47 - HG2 ARG 49 far 0 68 0 - 6.3-7.3 HG2 GLN 47 - HG2 ARG 49 far 0 68 0 - 7.0-8.3 HG2 MET 46 - HG LEU 116 far 0 63 0 - 7.2-9.0 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 9 assignments used, quality = 1.00: HB3 TYR 115 + HG LEU 116 OK 99 99 100 100 2.6-3.9 9377/2.1=100...(25) HB3 TYR 70 + HG LEU 116 OK 57 57 100 100 4.3-4.8 ~9376=91, ~9373=88...(16) HB3 MET 46 + HG2 ARG 49 OK 49 49 100 100 3.1-4.5 ~11505=77, 4.2/10491=76...(16) HB3 GLU 120 - HG LEU 116 far 3 65 5 - 6.4-8.1 HB3 MET 46 - HG LEU 116 far 0 78 0 - 7.5-9.0 HB3 TYR 115 - HG2 ARG 49 far 0 69 0 - 8.4-11.2 HB2 PHE 43 - HG2 ARG 49 far 0 65 0 - 9.7-10.6 HB2 PHE 38 - HG LEU 116 far 0 57 0 - 9.7-10.8 HB2 PHE 43 - HG LEU 116 far 0 96 0 - 9.9-11.0 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 2.4-3.3 10224/2.1=90, ~9377=82...(23) HE3 LYS 48 - HG2 ARG 49 far 0 53 0 - 6.9-9.0 HE2 LYS 48 - HG2 ARG 49 far 0 59 0 - 7.1-9.5 HB3 PHE 67 - HG LEU 116 far 0 92 0 - 8.7-9.1 HB2 TYR 115 - HG2 ARG 49 far 0 59 0 - 9.7-10.6 HA VAL 71 - HG LEU 116 far 0 100 0 - 9.7-10.3 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 4.0-5.0 1.8/11098=85...(11) 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 2.8-3.5 1.8/11097=85...(11) QD2 LEU 132 - HA TYR 119 far 0 99 0 - 9.6-10.2 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 = 0.95: HA TYR 117 + HB2 TYR 119 OK 80 100 100 80 5.8-6.2 8158/11106=63...(6) HA LEU 116 + HB2 TYR 119 OK 76 76 100 100 3.4-3.8 3.0/11103=75...(8) 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 2 assignments used, quality = 0.96: HA LEU 116 + HB3 TYR 119 OK 94 95 100 100 3.7-4.4 3.9/11093=78...(7) HA TYR 117 + HB3 TYR 119 OK 29 99 40 74 6.3-6.7 8158/8148=49...(3) 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 3 assignments used, quality = 0.72: HB3 LYS 123 + HB2 TYR 119 OK 72 73 100 98 6.3-7.0 ~11607=60, ~10704=53...(7) HB3 LEU 66 - HB2 TYR 119 far 0 73 0 - 7.6-8.4 HG LEU 126 - HB2 TYR 119 far 0 96 0 - 9.7-10.4 Violated in 8 structures by 0.04 A. Peak 11102 from cnoeabs.peaks (0.97, 2.90, 38.04 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.92: QD1 LEU 116 + HB2 TYR 119 OK 92 92 100 100 5.5-6.1 ~11093=92, ~11087=89...(9) QG2 THR 51 - HB2 TYR 119 far 0 92 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 11103 from cnoeabs.peaks (0.66, 2.90, 38.04 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.80: HB3 LEU 116 + HB2 TYR 119 OK 80 80 100 100 3.8-4.8 ~11093=82, ~11087=77...(11) QD2 LEU 66 - HB2 TYR 119 far 0 96 0 - 7.3-9.3 QD1 LEU 126 - HB2 TYR 119 far 0 83 0 - 7.3-8.2 QD2 LEU 39 - HB2 TYR 119 far 0 97 0 - 7.4-8.1 Violated in 0 structures by 0.00 A. Peak 11104 from cnoeabs.peaks (1.52, 2.78, 38.04 ppm; 5.53 A): 3 out of 5 assignments used, quality = 1.00: QB ALA 135 + HB3 ASN 84 OK 99 99 100 100 4.3-4.5 9645=93, 8848/3.5=93...(9) HG3 LYS 85 + HB3 ASN 84 OK 98 99 100 100 4.2-5.0 8864/1.8=95, 6962/4.7=80...(9) HB2 GLU 122 + HB3 TYR 119 OK 45 90 50 99 5.0-6.7 4064/3.0=73, ~4072=58...(9) HB2 LYS 123 - HB3 TYR 119 far 0 98 0 - 6.1-6.8 HG3 LYS 76 - HB3 ASN 84 far 0 99 0 - 9.7-10.8 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 2.3-2.7 8149/1.8=99, 8160/2.7=97...(17) 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 2.7-3.2 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): 2 out of 5 assignments used, quality = 1.00: HG LEU 42 + HB3 TYR 119 OK 98 98 100 100 5.0-5.3 2.1/11105=96, ~8149=94...(17) QG1 VAL 80 + HB3 ASN 84 OK 96 96 100 100 4.8-5.0 8847/3.5=97, 8765/3.5=96...(7) QG2 THR 74 - HB3 TYR 119 far 0 76 0 - 7.7-8.2 QD1 LEU 79 - HB3 ASN 84 far 0 69 0 - 8.9-9.3 QD1 LEU 79 - HB3 TYR 119 far 0 71 0 - 9.7-10.3 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 2.3-2.9 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 3.5-3.8 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): 1 out of 2 assignments used, quality = 0.98: HA LEU 116 + HA TYR 119 OK 98 99 100 99 5.8-6.3 11085/2.8=73...(7) HA TYR 117 - HA TYR 119 far 0 95 0 - 6.9-7.2 Violated in 3 structures by 0.01 A. Peak 11113 from cnoeabs.peaks (0.66, 2.95, 41.04 ppm; 5.00 A): 2 out of 4 assignments used, quality = 0.98: QD2 LEU 66 + HB2 TYR 115 OK 96 96 100 100 2.2-4.4 8403=93, 2.1/9860=85...(25) HB3 LEU 116 + HB2 TYR 115 OK 55 78 70 100 5.1-5.7 3.2/10290=70...(23) QD2 LEU 64 - HB2 TYR 115 poor 14 71 20 - 5.0-5.9 QD2 LEU 39 - HB2 TYR 115 far 0 97 0 - 5.6-6.7 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 far 0 100 0 - 7.6-9.0 HG3 GLU 120 - HB2 TYR 117 far 0 93 0 - 8.2-8.9 Violated in 20 structures by 1.14 A. Peak 11115 from cnoeabs.peaks (1.90, 1.38, 29.64 ppm; 4.75 A): 1 out of 10 assignments used, quality = 0.48: HG13 ILE 83 + HB VAL 82 OK 48 48 100 100 3.1-3.4 6913/6906=68...(16) HG13 ILE 83 - HB2 ARG 109 far 9 92 10 - 3.7-6.0 HB ILE 136 - HB2 ARG 109 far 0 95 0 - 7.1-8.2 HB2 ARG 140 - HB2 ARG 109 far 0 63 0 - 8.0-10.6 HB3 GLN 111 - HB2 ARG 109 far 0 100 0 - 8.3-9.1 HB2 LYS 86 - HB VAL 82 far 0 45 0 - 8.6-8.8 HB2 LYS 86 - HB2 ARG 109 far 0 89 0 - 9.1-11.7 HB3 LEU 69 - HB VAL 82 far 0 56 0 - 9.1-9.5 HB3 ARG 140 - HB2 ARG 109 far 0 99 0 - 9.7-12.0 HB3 LEU 69 - HB2 ARG 109 far 0 99 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 11117 from cnoeabs.peaks (1.28, 1.72, 29.64 ppm; 5.43 A): 1 out of 8 assignments used, quality = 0.63: HG12 ILE 83 + HB3 ARG 109 OK 63 63 100 100 2.9-4.4 1.8/11118=95, ~9272=54...(12) HG LEU 87 - HB3 GLU 81 far 4 40 10 - 5.4-6.8 HG LEU 87 - HB2 GLU 81 far 0 23 0 - 7.0-8.5 QB ALA 104 - HB3 ARG 109 far 0 100 0 - 7.5-8.2 HG12 ILE 83 - HB3 GLU 81 far 0 33 0 - 8.3-8.6 HB2 LEU 132 - HB2 GLU 81 far 0 31 0 - 8.5-8.8 HB2 LEU 132 - HB3 GLU 81 far 0 53 0 - 9.4-9.8 HB2 LEU 132 - HB3 ARG 109 far 0 90 0 - 9.5-10.8 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 9 assignments used, quality = 0.88: HG13 ILE 83 + HB3 ARG 109 OK 88 99 90 99 4.1-5.4 1.8/11117=60, ~9861=54...(14) HB2 PRO 118 - HB2 ARG 49 far 0 32 0 - 5.0-6.7 HG13 ILE 83 - HB3 GLU 81 far 0 61 0 - 6.6-7.0 HG13 ILE 83 - HB2 GLU 81 far 0 37 0 - 7.0-7.5 HB ILE 136 - HB3 ARG 109 far 0 99 0 - 7.4-8.7 HB2 ARG 140 - HB3 ARG 109 far 0 81 0 - 8.3-11.3 HB3 GLN 111 - HB3 ARG 109 far 0 99 0 - 8.4-9.2 HB2 LYS 86 - HB3 ARG 109 far 0 97 0 - 9.0-10.5 HB3 LEU 69 - HB3 ARG 109 far 0 100 0 - 9.9-10.7 Violated in 2 structures by 0.08 A. Peak 11119 from cnoeabs.peaks (7.51, 1.38, 29.64 ppm; 6.80 A): 3 out of 6 assignments used, quality = 0.85: HD1 TRP 88 + HB2 ARG 109 OK 68 68 100 100 4.5-6.3 ~8919=91, ~8920=79...(11) HD1 TRP 88 + HB VAL 82 OK 32 32 100 100 5.5-6.2 ~8925=89, ~8830=84...(10) H TRP 88 + HB VAL 82 OK 29 29 100 100 5.1-6.1 9973/2.1=94, ~8826=88...(11) H ILE 91 - HB VAL 82 poor 16 40 40 - 7.0-7.3 H TRP 88 - HB2 ARG 109 far 0 63 0 - 7.5-9.4 H ILE 91 - HB2 ARG 109 far 0 81 0 - 9.8-11.8 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 6 assignments used, quality = 0.86: HD1 TRP 88 + HB3 ARG 109 OK 78 78 100 100 4.3-6.1 2.6/10556=80, ~8920=79...(11) HE ARG 49 + HB2 ARG 49 OK 35 35 100 100 2.2-5.0 5.1=100 HE21 GLN 47 - HB2 ARG 49 far 0 28 0 - 8.4-10.9 HD1 TRP 88 - HB3 GLU 81 far 0 43 0 - 9.5-10.2 H ILE 91 - HB3 GLU 81 far 0 38 0 - 9.5-9.9 H ILE 91 - HB3 ARG 109 far 0 71 0 - 9.7-11.4 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 4.4-6.1 ~9267=81, ~9267=80...(19) HH2 TRP 88 + HB VAL 82 OK 43 43 100 100 4.3-4.8 10005/2.1=94...(12) 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): 1 out of 2 assignments used, quality = 1.00: HZ2 TRP 88 + HD3 ARG 109 OK 100 100 100 100 3.0-5.0 10737/1.8=92...(15) HE21 GLN 133 - HD3 ARG 109 far 0 97 0 - 6.9-9.5 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 4.4-5.2 10741/1.8=71...(17) HE21 GLN 133 - HD2 ARG 109 far 0 87 0 - 7.0-8.4 Violated in 0 structures by 0.00 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 4.6-5.9 5.7=100 H GLU 81 - HD3 ARG 109 far 0 85 0 - 8.2-11.0 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 2 assignments used, quality = 0.81: HA THR 110 + HD2 ARG 109 OK 81 85 100 95 3.3-4.8 9337/9338=70...(8) HA GLN 133 - HD2 ARG 109 far 0 100 0 - 5.6-6.8 Violated in 1 structures by 0.00 A. Peak 11130 from cnoeabs.peaks (1.60, 3.96, 60.28 ppm; 5.61 A): 1 out of 3 assignments used, quality = 0.78: HG3 ARG 109 + HA PHE 106 OK 78 78 100 100 4.4-5.0 2.8/3539=87, 2.8/3428=77...(9) HG LEU 108 - HA PHE 106 far 0 99 0 - 6.3-6.6 HG3 ARG 144 - HA PHE 106 far 0 90 0 - 9.7-18.2 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 2.7-4.5 10335/2.3=100, ~9668=94...(24) HA LEU 79 - HG12 ILE 136 far 0 78 0 - 7.9-8.2 HB3 PHE 106 - HG12 ILE 136 far 0 81 0 - 9.2-10.5 HA ALA 105 - HG12 ILE 136 far 0 99 0 - 9.2-10.6 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 = 0.92: HB ILE 83 + QD1 ILE 136 OK 92 92 100 100 3.9-3.9 9643/9689=74...(17) HG3 ARG 140 - QD1 ILE 136 far 0 63 0 - 5.6-7.4 HB2 GLU 81 - QD1 ILE 136 far 0 60 0 - 8.7-9.0 Violated in 0 structures by 0.00 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 3.1-3.4 2.1/8806=71, 4.5/6913=65...(16) HG LEU 132 - HG13 ILE 83 far 0 65 0 - 6.6-6.9 QB ALA 60 - HG2 PRO 12 far 0 63 0 - 7.8-11.0 HG2 LYS 85 - HG13 ILE 83 far 0 63 0 - 7.9-8.3 QB ALA 60 - HG3 PRO 12 far 0 71 0 - 8.7-12.5 QB ALA 60 - HB3 GLN 111 far 0 53 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 11137 from cnoeabs.peaks (1.66, 1.30, 27.66 ppm; 5.06 A increased from 4.77 A): 1 out of 2 assignments used, quality = 1.00: HG13 ILE 136 + HG12 ILE 83 OK 100 100 100 100 4.2-5.1 10023/2.1=98...(15) HG2 ARG 140 - HG12 ILE 83 far 0 100 0 - 7.9-9.8 Violated in 1 structures by 0.00 A. Peak 11138 from cnoeabs.peaks (3.29, 1.91, 27.66 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.89: HD3 ARG 109 + HG13 ILE 83 OK 89 89 100 100 3.0-6.4 3.6/11118=93, ~9861=91...(18) HB2 TRP 88 - HG13 ILE 83 far 0 92 0 - 7.3-8.0 HB3 TRP 17 - HG3 PRO 12 far 0 76 0 - 8.2-11.0 HD3 ARG 109 - HB3 GLN 111 far 0 46 0 - 8.2-10.3 HB3 TRP 17 - HG2 PRO 12 far 0 68 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 11140 from cnoeabs.peaks (3.12, 1.30, 27.66 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: HD2 ARG 109 + HG12 ILE 83 OK 99 99 100 100 3.2-4.8 ~10009=97, ~9274=97...(18) HA LEU 79 + HG12 ILE 83 OK 98 100 100 98 5.4-5.8 8794/9990=62...(8) HA VAL 80 + HG12 ILE 83 OK 92 92 100 100 4.5-4.8 ~9984=90, ~9946=90...(17) HA ALA 105 - HG12 ILE 83 poor 19 97 50 40 6.4-7.8 8917/8921=21...(3) HB3 PHE 106 - HG12 ILE 83 far 0 100 0 - 8.7-9.5 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 7 assignments used, quality = 0.00: HA GLU 90 - HE3 LYS 93 far 0 100 0 - 5.8-7.5 HA GLU 90 - HE2 LYS 93 far 0 92 0 - 5.8-7.2 HA THR 99 - HE3 LYS 93 far 0 71 0 - 6.1-7.9 HA THR 99 - HE2 LYS 93 far 0 60 0 - 6.7-8.8 HA PRO 52 - HE3 LYS 48 far 0 77 0 - 8.1-10.7 HA PRO 52 - HE2 LYS 48 far 0 68 0 - 8.1-10.5 HA GLU 90 - HE3 LYS 85 far 0 99 0 - 9.8-13.7 Violated in 20 structures by 1.86 A. Peak 11142 from cnoeabs.peaks (2.28, 1.23, 42.32 ppm; 6.46 A): 2 out of 4 assignments used, quality = 1.00: HG2 GLU 90 + HB3 LEU 87 OK 100 100 100 100 2.4-4.4 ~10973=97, ~11492=96...(22) HG3 GLU 90 + HB3 LEU 87 OK 83 83 100 100 2.0-5.4 8899/3.1=98, ~8893=78...(23) HG3 GLU 81 - HB3 LEU 87 far 0 97 0 - 7.4-9.1 HG3 GLU 75 - HB3 LEU 87 far 0 96 0 - 7.5-9.1 Violated in 0 structures by 0.00 A. Peak 11143 from cnoeabs.peaks (2.28, 1.30, 26.06 ppm; 6.80 A): 4 out of 13 assignments used, quality = 1.00: HG2 GLU 90 + HG LEU 87 OK 94 99 95 100 3.3-7.4 ~8899=96, 8893/2.1=96...(21) HB3 MET 113 + HG LEU 79 OK 80 80 100 100 4.5-5.1 9323/2.1=97, ~9326=88...(23) HG3 GLU 90 + HG LEU 87 OK 76 76 100 100 2.4-5.9 8899/2.1=100, ~8893=93...(21) HG2 MET 113 + HG LEU 79 OK 44 44 100 100 5.5-6.6 ~8725=97, ~8725=97...(23) HG2 GLU 120 - HG LEU 79 poor 13 65 20 - 5.9-8.3 HG3 GLU 81 - HG LEU 87 far 10 99 10 - 6.4-8.1 HG2 GLU 131 - HG LEU 79 far 4 83 5 - 7.1-7.5 HG3 GLU 75 - HG LEU 87 far 0 98 0 - 7.1-10.0 HG3 GLN 62 - HG13 ILE 58 far 0 63 0 - 7.5-8.2 HG3 GLN 62 - HG12 ILE 58 far 0 49 0 - 7.8-8.2 HG2 GLN 62 - HG13 ILE 58 far 0 66 0 - 7.9-9.4 HG2 GLN 62 - HG12 ILE 58 far 0 52 0 - 8.2-9.6 HG3 GLU 81 - HG LEU 79 far 0 82 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 11144 from cnoeabs.peaks (1.84, 1.23, 42.32 ppm; 5.79 A): 1 out of 5 assignments used, quality = 0.76: HB3 LYS 85 + HB3 LEU 87 OK 76 85 90 100 4.9-6.4 10770/1.8=93...(24) HB3 LYS 76 - HB3 LEU 87 far 9 92 10 - 4.2-6.7 HB2 LYS 93 - HB3 LEU 87 far 0 100 0 - 9.0-10.3 HG LEU 69 - HB3 LEU 87 far 0 89 0 - 9.1-12.1 HB VAL 80 - HB3 LEU 87 far 0 71 0 - 9.7-13.1 Violated in 2 structures by 0.05 A. Peak 11145 from cnoeabs.peaks (1.44, 0.71, 25.72 ppm; 3.78 A): 1 out of 4 assignments used, quality = 0.92: HB2 LYS 76 + QD1 LEU 87 OK 92 92 100 100 1.7-2.1 3.5/8665=56, 2.9/8652=56...(28) HG12 ILE 91 - QD1 LEU 87 far 0 87 0 - 4.7-5.4 HG3 LYS 86 - QD1 LEU 87 far 0 71 0 - 6.3-7.6 HG LEU 126 - QD1 LEU 87 far 0 83 0 - 9.7-11.0 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 3 assignments used, quality = 0.98: HB2 LYS 76 + QD2 LEU 87 OK 92 92 100 100 2.7-4.0 10772/2.1=73...(29) HG12 ILE 91 + QD2 LEU 87 OK 73 87 90 94 3.6-5.2 2.1/10060=43, ~10066=39...(10) HG3 LYS 86 - QD2 LEU 87 far 0 71 0 - 5.2-5.6 Violated in 1 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 3.5-4.1 2.6/8832=100, ~8923=83...(14) 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 5.4-5.5 6897/2.9=98...(15) 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 5.2-5.8 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 4.0-5.0 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 3.8-4.3 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 5 assignments used, quality = 1.00: QD1 LEU 79 + HG12 ILE 83 OK 95 96 100 100 3.0-3.6 2401=42, 9937/4.4=38...(20) QD1 ILE 136 + HG12 ILE 83 OK 95 95 100 100 3.8-4.4 10759/3.0=65...(19) QG1 VAL 80 - HG12 ILE 83 far 0 65 0 - 5.7-6.0 QG2 VAL 73 - HG12 ILE 83 far 0 93 0 - 6.0-6.7 QD1 LEU 108 - HG12 ILE 83 far 0 76 0 - 6.2-7.4 Violated in 0 structures by 0.00 A. Peak 11154 from cnoeabs.peaks (0.62, 3.82, 56.99 ppm; 4.19 A increased from 3.94 A): 1 out of 3 assignments used, quality = 0.96: QD2 LEU 64 + HA LEU 66 OK 96 98 100 98 3.9-4.0 8478/8462=61...(8) QD1 ILE 56 - HA LEU 66 far 0 71 0 - 5.8-7.2 QD2 LEU 79 - HA LEU 66 far 0 100 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 11155 from cnoeabs.peaks (0.88, 3.82, 56.99 ppm; 5.08 A): 2 out of 5 assignments used, quality = 0.91: QD1 LEU 64 + HA LEU 66 OK 88 89 100 99 2.3-3.8 2.1/11154=93...(6) QG2 ILE 56 + HA LEU 66 OK 28 97 30 97 5.2-6.1 9683/1907=80...(5) QD1 LEU 97 - HA LEU 66 far 0 100 0 - 6.5-7.5 QG1 VAL 53 - HA LEU 66 far 0 60 0 - 6.7-7.9 HB3 LEU 42 - HA LEU 66 far 0 99 0 - 8.4-8.7 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 4.7-5.1 11158/2.1=84...(11) QE TYR 119 - QD1 LEU 66 far 0 93 0 - 8.0-9.1 Violated in 0 structures by 0.00 A. Peak 11158 from cnoeabs.peaks (6.26, 0.67, 24.82 ppm; 6.52 A): 1 out of 2 assignments used, quality = 0.94: QE PHE 38 + QD2 LEU 66 OK 94 95 100 100 3.8-5.6 11157/2.1=81...(12) QE TYR 119 - QD2 LEU 66 far 0 93 0 - 7.7-9.7 Violated in 0 structures by 0.00 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 5.8-6.3 ~11496=87, ~11497=83...(26) 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 3 assignments used, quality = 0.90: QE TYR 27 + HD2 LYS 36 OK 90 90 100 100 4.3-5.7 9805/2.9=90...(18) QE TYR 70 - HD2 LYS 36 far 0 63 0 - 9.4-14.3 QE TYR 70 - HB2 GLU 81 far 0 52 0 - 9.9-12.5 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 - HE2 LYS 36 far 0 100 0 - 9.0-13.0 HE22 GLN 22 - HE3 LYS 36 far 0 100 0 - 9.9-12.7 Violated in 20 structures by 3.12 A. Peak 11162 from cnoeabs.peaks (6.70, 3.02, 42.54 ppm; 4.66 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 27 - HE2 LYS 36 far 10 96 10 - 4.6-6.8 QE TYR 27 - HE3 LYS 36 far 5 96 5 - 4.9-6.9 Violated in 17 structures by 0.46 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 3.7-6.4 9800/3.9=93, ~10800=92...(16) HG3 GLU 37 + HE3 LYS 36 OK 100 100 100 100 3.2-6.4 9800/3.9=93, ~10800=92...(16) 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 3.4-3.9 6234=86, 6231/6215=84...(14) 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 5.1-5.7 11626/2.8=89, 8088=69...(8) H LEU 39 + HA ARG 35 OK 99 99 100 100 3.8-4.1 6252=98, 6249/6234=73...(19) Violated in 0 structures by 0.00 A. Peak 11167 from cnoeabs.peaks (7.07, 1.40, 30.17 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.93: QE PHE 67 + HB2 ARG 35 OK 93 93 100 100 4.3-5.5 ~9778=72, ~9803=66...(11) H MET 68 - HB2 ARG 35 far 0 100 0 - 7.4-8.5 QD TYR 70 - HB2 ARG 35 far 0 97 0 - 8.3-10.9 Violated in 0 structures by 0.00 A. Peak 11168 from cnoeabs.peaks (1.75, 2.89, 42.22 ppm; 5.76 A increased from 5.43 A): 1 out of 3 assignments used, quality = 0.85: HB3 ARG 35 + HB3 ASP 32 OK 85 85 100 100 3.2-5.8 1.8/11169=89...(7) HD2 LYS 36 - HB3 ASP 32 far 0 89 0 - 6.4-10.0 HG LEU 39 - HB3 ASP 32 far 0 73 0 - 7.7-10.0 Violated in 1 structures by 0.00 A. Peak 11169 from cnoeabs.peaks (1.39, 2.89, 42.22 ppm; 5.42 A): 1 out of 2 assignments used, quality = 0.87: HB2 ARG 35 + HB3 ASP 32 OK 87 87 100 100 3.0-4.8 3.6/10795=81...(9) HG2 LYS 36 - HB3 ASP 32 far 0 71 0 - 7.4-10.2 Violated in 0 structures by 0.00 A. Peak 11170 from cnoeabs.peaks (7.19, 1.50, 25.32 ppm; 6.04 A increased from 5.68 A): 2 out of 3 assignments used, quality = 0.87: H GLU 37 + HG2 LYS 34 OK 71 76 100 94 5.7-6.1 10889/486=83...(3) H LYS 36 + HG2 LYS 34 OK 55 100 55 100 5.9-6.5 6194/6178=92...(4) QD TYR 27 - HG2 LYS 34 far 0 98 0 - 9.5-11.1 Violated in 0 structures by 0.00 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 4.1-4.2 6178=99, 6172/6166=97...(13) H ASP 30 - HG2 LYS 34 far 0 100 0 - 9.1-10.4 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 3.2-3.7 4.6=100 H ASP 30 - HB2 LYS 34 far 0 99 0 - 7.8-9.5 H GLU 81 - HB3 ARG 124 far 0 49 0 - 8.6-9.3 H PHE 67 - HB2 LYS 34 far 0 71 0 - 9.3-10.0 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 4.4-4.5 4.6/6167=89, 6179=65...(10) H ASP 30 - HG3 LYS 34 far 0 68 0 - 8.8-9.8 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 = 0.95: HB3 ARG 35 + HA TYR 27 OK 77 78 100 99 2.7-5.9 2.9/8044=88, 2.9/8045=62...(11) HG LEU 39 + HA TYR 27 OK 65 65 100 100 4.8-5.6 2.1/8046=100, ~11186=29...(12) HD2 LYS 36 + HA TYR 27 OK 36 93 40 98 4.6-7.1 3.6/10970=73...(6) HG LEU 66 - HA TYR 27 far 0 78 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 11176 from cnoeabs.peaks (6.70, 7.20, 133.15 ppm; 5.77 A): 2 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 OK 22 93 60 39 5.2-7.2 8125/8127=11...(5) QE TYR 70 - QD TYR 27 far 0 99 0 - 9.7-14.2 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 = 0.58: HE22 GLN 22 + QD TYR 27 OK 58 100 100 58 2.1-5.1 10985/4.6=34...(3) Violated in 0 structures by 0.00 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 2.4-3.9 11205=99, 3.8/9779=88...(20) 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 3.5-4.5 9779=99, 1.8/10777=93...(21) HB2 LEU 66 - QE TYR 27 far 0 68 0 - 7.5-9.4 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 = 0.98: HB3 LEU 39 + QE TYR 27 OK 79 81 100 98 3.4-5.1 4.3/8137=83...(6) HG2 LYS 36 + QE TYR 27 OK 79 79 100 100 3.8-5.4 1.8/9779=99...(20) HG2 LYS 24 + QE TYR 27 OK 33 79 45 93 5.6-8.3 10901/4.5=66, ~11341=64...(4) HB2 ARG 35 + QE TYR 27 OK 26 90 30 97 6.3-7.9 4.3/10776=81...(7) Violated in 0 structures by 0.00 A. Peak 11184 from cnoeabs.peaks (7.20, 4.42, 57.18 ppm; 6.80 A increased from 6.01 A): 2 out of 4 assignments used, quality = 0.94: QD TYR 27 + HA ASP 40 OK 90 100 90 100 6.7-7.3 2.2/8138=98, ~8137=77...(5) H GLU 37 + HA ASP 40 OK 36 90 40 100 7.0-7.3 ~757=76, ~877=75...(19) H LYS 36 - HA ASP 40 far 0 97 0 - 8.0-8.4 QD PHE 45 - HA ASP 40 far 0 78 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 11185 from cnoeabs.peaks (7.22, 2.75, 39.41 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.98: H GLU 37 + HB3 ASP 40 OK 98 98 100 100 4.8-5.4 2.8/883=96, ~757=90...(19) QD TYR 27 - HB3 ASP 40 far 8 76 10 - 7.1-7.9 QD PHE 45 - HB3 ASP 40 far 0 100 0 - 9.4-9.9 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 2.2-2.6 10901=100, 2.1/10902=73...(20) HG2 ARG 35 - HA ASP 65 far 0 100 0 - 7.1-9.1 QG2 VAL 53 - HA ASP 65 far 0 87 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 11189 from cnoeabs.peaks (4.47, 6.93, 131.46 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HA ASP 13 - QD PHE 23 far 0 84 0 - 9.6-13.3 Violated in 20 structures by 4.73 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: HB2 TRP 17 - QD PHE 23 far 6 61 10 - 5.9-12.5 HD2 ARG 55 - QD PHE 23 far 5 99 5 - 5.8-10.4 HD3 ARG 55 - QD PHE 23 far 5 98 5 - 6.2-11.0 Violated in 15 structures by 0.99 A. Peak 11191 from cnoeabs.peaks (2.82, 6.93, 131.46 ppm; 6.80 A): 0 out of 1 assignment used, quality = 0.00: HB3 ASN 54 - QD PHE 23 far 0 98 0 - 7.9-11.2 Violated in 20 structures by 2.74 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 3.8-4.8 2.1/10555=91...(8) HG13 ILE 56 + QD PHE 23 OK 63 63 100 100 4.2-5.8 3.2/10605=96...(4) HG12 ILE 56 + QD PHE 23 OK 60 61 100 100 2.9-5.3 3.2/10605=96...(3) 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 2.4-3.4 1463/10605=91...(11) QG2 ILE 58 + QD PHE 23 OK 32 84 45 85 5.3-7.3 3.1/4797=60...(3) QD1 LEU 66 - QD PHE 23 far 0 80 0 - 7.6-8.4 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 0 assignments used, quality = 0.00: Peak 11196 from cnoeabs.peaks (0.59, 6.88, 129.40 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: QD1 ILE 56 + HZ PHE 23 OK 99 99 100 100 3.3-4.6 8261/3.8=97...(6) QG2 ILE 58 + HZ PHE 23 OK 85 92 95 98 4.5-7.1 3.1/9813=68...(7) QD1 LEU 66 - HZ PHE 23 far 0 89 0 - 8.1-10.8 Violated in 0 structures by 0.00 A. Peak 11198 from cnoeabs.peaks (0.88, 6.88, 129.40 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.96: QG2 ILE 56 + HZ PHE 23 OK 83 83 100 100 3.6-5.3 3.1/11199=83...(5) QG1 VAL 63 + HZ PHE 23 OK 76 76 100 100 3.7-5.5 2.1/9835=99...(10) QG1 VAL 53 - HZ PHE 23 poor 19 79 50 47 5.2-8.9 9869/11199=35...(3) QD1 LEU 64 - HZ PHE 23 far 0 69 0 - 8.9-10.7 QD1 LEU 97 - HZ PHE 23 far 0 99 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 11199 from cnoeabs.peaks (6.89, 0.60, 11.24 ppm; 4.77 A): 1 out of 6 assignments used, quality = 0.89: HZ PHE 23 + QD1 ILE 56 OK 89 95 100 95 3.3-4.6 3.8/8261=67...(5) HE21 GLN 22 - QD1 ILE 56 poor 20 99 20 - 4.0-8.6 HE21 GLN 25 - QD1 ILE 56 far 0 100 0 - 7.3-9.0 HD2 HIS 14 - QD1 ILE 56 far 0 100 0 - 7.3-14.5 H LEU 29 - QD1 ILE 56 far 0 89 0 - 7.9-8.5 HE21 GLN 111 - QD1 ILE 56 far 0 99 0 - 8.4-11.3 Violated in 0 structures by 0.00 A. Peak 11200 from cnoeabs.peaks (6.89, 0.86, 17.79 ppm; 5.55 A): 1 out of 8 assignments used, quality = 0.97: HZ PHE 23 + QG2 ILE 56 OK 97 97 100 100 3.6-5.3 11199/1463=84...(5) HE21 GLN 111 - QG2 ILE 56 far 0 100 0 - 5.9-8.7 HE21 GLN 22 - QG2 ILE 56 far 0 97 0 - 6.5-11.2 HE21 GLN 111 - QG2 ILE 101 far 0 48 0 - 7.3-9.4 HE21 GLN 25 - QG2 ILE 56 far 0 100 0 - 7.5-9.3 HD2 HIS 14 - QG2 ILE 56 far 0 99 0 - 7.9-13.4 H LEU 29 - QG2 ILE 56 far 0 83 0 - 8.6-9.3 HD2 HIS 14 - QG2 ILE 101 far 0 47 0 - 9.4-16.0 Violated in 0 structures by 0.00 A. Peak 11202 from cnoeabs.peaks (4.04, 0.60, 11.24 ppm; 5.35 A increased from 4.51 A): 1 out of 3 assignments used, quality = 0.96: HA VAL 63 + QD1 ILE 56 OK 96 97 100 99 4.7-5.2 3.2/9866=79...(11) HA LYS 24 - QD1 ILE 56 far 0 73 0 - 6.0-7.3 HA GLN 25 - QD1 ILE 56 far 0 99 0 - 6.6-7.4 Violated in 0 structures by 0.00 A. Peak 11203 from cnoeabs.peaks (4.47, 0.60, 11.24 ppm; 4.88 A): 0 out of 0 assignments used, quality = 0.00: Peak 11204 from cnoeabs.peaks (4.46, 0.86, 17.79 ppm; 5.38 A): 2 out of 3 assignments used, quality = 0.83: HA ILE 58 + QG2 ILE 56 OK 70 73 100 95 3.5-4.5 4.1/10135=79...(7) HA SER 103 + QG2 ILE 101 OK 43 43 100 99 3.9-5.0 3.6/10604=81...(13) HA ILE 58 - QG2 ILE 101 far 0 29 0 - 7.4-8.2 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 2.4-3.9 4789=74, 9779/3.8=62...(20) HZ PHE 43 - HA LYS 36 far 0 95 0 - 6.7-7.9 QE TYR 70 - HA LYS 36 far 0 100 0 - 8.5-12.8 Violated in 0 structures by 0.00 A. Peak 11206 from cnoeabs.peaks (6.91, 7.20, 133.15 ppm; 5.96 A): 2 out of 4 assignments used, quality = 1.00: HE21 GLN 22 + QD TYR 27 OK 94 99 100 96 2.5-5.7 1.7/11177=95, 6078/4.6=7 H LEU 29 + QD TYR 27 OK 92 99 100 93 5.6-6.0 6113/5.0=82...(5) HE21 GLN 25 - QD TYR 27 far 0 93 0 - 7.4-10.9 HZ PHE 23 - QD TYR 27 far 0 67 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 11207 from cnoeabs.peaks (6.95, 3.87, 59.28 ppm; 6.08 A increased from 5.41 A): 1 out of 2 assignments used, quality = 0.91: QD PHE 38 + HA LYS 36 OK 91 92 100 99 5.5-5.9 6260/6253=73...(9) QD PHE 23 - HA LYS 36 far 0 97 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 11208 from cnoeabs.peaks (3.87, 2.97, 38.91 ppm; 5.99 A increased from 4.79 A): 1 out of 2 assignments used, quality = 1.00: HA LYS 36 + HB3 TYR 27 OK 100 100 100 100 4.6-6.0 11205/4.5=74, ~10970=56...(18) HA LYS 36 - HB3 PHE 67 far 0 33 0 - 7.5-8.2 Violated in 3 structures by 0.00 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 5.1-5.3 6355/3.6=95...(7) H ARG 55 - HA PHE 43 far 0 73 0 - 8.7-10.3 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 2.0-2.1 3.1=100 HB3 SER 44 + QD PHE 43 OK 38 65 90 64 5.5-7.1 6353/5.0=30, ~9814=22...(4) HB2 SER 44 + QD PHE 43 OK 37 65 100 56 5.9-6.6 6353/5.0=32, ~11500=21...(4) HA PHE 38 - QD PHE 43 far 0 87 0 - 7.7-8.0 HA PHE 67 - QD PHE 43 far 0 99 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 11212 from cnoeabs.peaks (7.83, 7.35, 131.53 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.89: H SER 44 + QD PHE 43 OK 89 89 100 100 4.1-4.3 5.0=100 H ARG 55 - QD PHE 43 far 0 99 0 - 7.4-8.8 H TYR 119 - QD PHE 43 far 0 78 0 - 8.0-9.5 H TYR 27 - QD PHE 43 far 0 94 0 - 8.5-9.2 H LEU 26 - QD PHE 43 far 0 99 0 - 8.6-9.3 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 39 + HA PHE 43 OK 97 100 100 97 6.0-6.4 8130/6.2=72...(7) QD2 LEU 66 + HA PHE 43 OK 90 100 90 100 5.2-7.9 8394/4.8=88...(6) HB3 LEU 116 - HA PHE 43 far 0 99 0 - 9.1-9.9 QD2 LEU 66 - HA PHE 45 far 0 56 0 - 10.0-12.9 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 6 assignments used, quality = 0.99: HD2 LYS 48 + HA PHE 45 OK 90 97 95 97 2.0-4.5 3.6/1020=53, 1.8/3068=46...(9) HD3 LYS 48 + HA PHE 45 OK 86 89 100 97 1.9-3.2 3.6/1020=53...(10) HD3 LYS 48 - HA PHE 43 far 0 45 0 - 7.6-9.4 HD2 LYS 48 - HA PHE 43 far 0 52 0 - 7.8-10.2 HG LEU 97 - HA ILE 101 far 0 60 0 - 9.2-9.8 HB3 LEU 26 - HA PHE 43 far 0 41 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 11216 from cnoeabs.peaks (7.83, 7.00, 129.93 ppm; 6.80 A): 3 out of 7 assignments used, quality = 0.85: H LEU 26 + QE PHE 43 OK 59 98 95 63 6.5-7.2 10869/4755=34...(3) H TYR 27 + QE PHE 43 OK 45 92 95 51 6.4-7.2 11186/4755=28...(3) H TYR 119 + HZ PHE 45 OK 36 36 100 100 2.9-4.2 2.8/9429=97, ~9428=83...(10) H SER 44 - QE PHE 43 lone 2 86 100 2 5.9-6.2 H ARG 55 - QE PHE 43 far 0 99 0 - 7.4-8.8 H TYR 119 - QE PHE 43 far 0 79 0 - 8.9-10.3 H SER 44 - HZ PHE 45 far 0 40 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 11217 from cnoeabs.peaks (4.22, 7.00, 129.93 ppm; 6.80 A): 3 out of 6 assignments used, quality = 0.94: HA PHE 43 + QE PHE 43 OK 72 72 100 100 4.3-4.5 4.8=100 HA PHE 67 + HZ PHE 67 OK 53 62 100 86 5.9-6.2 7.2=85 HA PHE 45 + HZ PHE 45 OK 51 51 100 100 6.3-6.6 6.2=100 HA PHE 67 - QE PHE 43 poor 15 62 75 33 6.4-7.3 8396/5562=15...(4) HA PHE 43 - HZ PHE 45 far 0 32 0 - 8.9-9.7 HA PHE 45 - QE PHE 43 far 0 99 0 - 9.7-9.9 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 12 assignments used, quality = 1.00: HB VAL 53 + QE PHE 43 OK 93 93 100 100 3.4-4.9 2.1/10632=100...(13) HB2 LEU 26 + QE PHE 43 OK 91 95 100 97 4.3-5.3 ~10883=55, ~10962=49...(10) HG2 PRO 118 + HZ PHE 45 OK 52 52 100 100 2.4-4.2 ~9426=65, ~10301=54...(14) HA ARG 35 + HZ PHE 67 OK 51 64 100 79 3.9-4.6 9776/2.2=46, ~11167=37...(4) HG2 GLU 122 + HZ PHE 45 OK 45 50 90 100 3.7-5.9 9444/2.2=84, 10323=80...(16) HD2 ARG 49 + HZ PHE 45 OK 44 44 100 100 3.0-5.2 10665=90, 9804/2.2=78...(9) HB3 LYS 36 - QE PHE 43 far 0 99 0 - 6.9-8.0 HG2 PRO 33 - HZ PHE 67 far 0 91 0 - 6.9-8.1 HA ARG 35 - QE PHE 43 far 0 64 0 - 7.8-8.4 HG3 PRO 33 - HZ PHE 67 far 0 99 0 - 8.1-9.6 HB3 GLN 25 - QE PHE 43 far 0 96 0 - 8.3-10.2 HG2 PRO 118 - QE PHE 43 far 0 100 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 11219 from cnoeabs.peaks (1.06, 7.00, 129.93 ppm; 4.10 A): 1 out of 8 assignments used, quality = 0.98: QG2 VAL 53 + QE PHE 43 OK 98 98 100 100 2.3-3.1 9809=98, 2.1/10632=84...(17) QD2 LEU 26 - QE PHE 43 far 0 93 0 - 4.8-5.2 HG2 ARG 35 - HZ PHE 67 far 0 98 0 - 5.0-7.5 HG2 ARG 35 - QE PHE 43 far 0 98 0 - 6.8-8.0 HB2 LEU 116 - QE PHE 43 far 0 67 0 - 7.5-8.8 QG2 VAL 53 - HZ PHE 45 far 0 49 0 - 7.8-9.6 HB2 LEU 116 - HZ PHE 45 far 0 29 0 - 9.1-10.9 QD2 LEU 26 - HZ PHE 67 far 0 93 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 11220 from cnoeabs.peaks (0.91, 7.00, 129.93 ppm; 4.24 A): 1 out of 6 assignments used, quality = 0.99: QG1 VAL 53 + QE PHE 43 OK 99 99 100 100 2.4-3.6 10632=99, 2.1/9809=82...(17) QG2 VAL 63 - QE PHE 43 far 0 89 0 - 6.3-6.7 QD2 LEU 29 - QE PHE 43 far 0 99 0 - 6.8-7.3 QG1 VAL 63 - QE PHE 43 far 0 99 0 - 8.1-8.5 QD2 LEU 29 - HZ PHE 67 far 0 99 0 - 8.3-9.4 HB2 LEU 64 - QE PHE 43 far 0 98 0 - 9.4-10.7 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 8 assignments used, quality = 1.00: QD2 LEU 66 + QE PHE 43 OK 97 98 100 100 1.9-4.2 8395/2.2=68...(14) QD2 LEU 39 + QE PHE 43 OK 97 98 100 98 2.7-3.4 8130/2.2=70, 8131=45...(14) QD2 LEU 39 - HZ PHE 67 far 0 98 0 - 6.7-7.2 QD2 LEU 64 - QE PHE 43 far 0 59 0 - 6.9-7.7 HB3 LEU 116 - QE PHE 43 far 0 86 0 - 7.2-8.4 HB3 LEU 116 - HZ PHE 45 far 0 40 0 - 8.0-9.8 QD1 LEU 126 - HZ PHE 45 far 0 33 0 - 9.8-11.1 QD2 LEU 66 - HZ PHE 45 far 0 49 0 - 9.9-13.3 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 3.8-4.6 8260/2.2=99, ~10606=61...(5) QG1 VAL 71 + HZ PHE 67 OK 92 96 100 95 4.3-5.3 2.1/8525=62, 8527/2.2=52...(5) QD1 LEU 66 + QE PHE 43 OK 89 89 100 100 4.0-4.8 ~8395=92, 9893/8163=76...(13) QD2 LEU 79 - HZ PHE 45 far 0 28 0 - 9.2-10.4 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 1.9-3.1 8163=99, 2.1/10737=61...(13) QD2 LEU 42 - HZ PHE 45 far 0 51 0 - 7.6-9.0 QD2 LEU 42 - HZ PHE 67 far 0 99 0 - 8.1-9.6 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 3.5-4.0 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 3.5-4.0 2.2/11502=74, ~11501=61...(7) Violated in 0 structures by 0.00 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 0 90 0 - 7.3-8.4 Violated in 20 structures by 1.06 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 2.7-3.5 9429=99, 9428/2.2=99...(12) HD3 ARG 49 + HZ PHE 45 OK 99 99 100 100 2.8-5.0 9828/2.2=97...(12) HE3 LYS 34 + HZ PHE 67 OK 22 30 85 86 4.5-7.1 ~10800=60, ~9800=60 HB3 ASP 30 - HZ PHE 67 poor 18 44 40 - 4.2-7.5 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 3.3-4.7 10322=100, 10321/2.2=94...(15) HB2 PRO 118 + HZ PHE 45 OK 78 78 100 100 1.9-2.5 9426/2.2=63, ~10301=59...(17) HB2 LYS 34 + HZ PHE 67 OK 41 42 100 97 2.8-3.7 10805/2.2=62, ~9795=46...(7) 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 = 0.58: H VAL 73 + QD TYR 70 OK 58 60 100 97 5.6-5.9 ~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): 0 out of 2 assignments used, quality = 0.00: QG2 THR 110 - QE PHE 106 lone 12 68 100 17 3.8-4.8 9278=16 HG3 LYS 114 - QE PHE 106 far 0 99 0 - 8.9-10.0 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 3 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 - 8.3-9.6 HB3 ASP 16 - QE TYR 115 far 0 97 0 - 9.2-16.4 Violated in 0 structures by 0.00 A. Peak 11243 from cnoeabs.peaks (4.40, 0.63, 25.34 ppm; 5.34 A increased from 5.03 A): 2 out of 2 assignments used, quality = 1.00: HA PRO 57 + QD2 LEU 64 OK 100 100 100 100 5.0-5.2 2.3/10593=97...(12) HA ILE 58 + QD2 LEU 64 OK 31 63 70 69 5.4-5.8 3.6/11022=36...(6) Violated in 0 structures by 0.00 A. Peak 11244 from cnoeabs.peaks (4.63, 0.63, 25.34 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.97: HA GLN 111 + QD2 LEU 64 OK 97 97 100 100 3.9-4.8 10181=92, 2.9/11014=87...(12) HG1 THR 110 - QD2 LEU 64 far 0 97 0 - 6.7-8.5 HA GLN 62 - QD2 LEU 64 far 0 63 0 - 8.4-9.0 Violated in 2 structures by 0.00 A. Peak 11246 from cnoeabs.peaks (9.99, 3.75, 45.33 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.99: HE1 TRP 17 + HA3 GLY 15 OK 91 100 100 91 4.5-6.3 8033/1.8=72...(4) HE1 TRP 17 + HA2 GLY 15 OK 88 100 100 88 3.1-5.0 8033=59, 2.6/10960=38...(4) Violated in 0 structures by 0.00 A. Peak 11247 from cnoeabs.peaks (10.00, 2.99, 30.32 ppm; 6.57 A): 1 out of 1 assignment used, quality = 0.87: HE1 TRP 17 + HB3 HIS 14 OK 87 89 100 98 2.7-5.4 2.6/11249=77...(3) Violated in 0 structures by 0.00 A. Peak 11248 from cnoeabs.peaks (7.30, 2.99, 30.32 ppm; 6.63 A increased from 6.24 A): 1 out of 1 assignment used, quality = 0.88: HZ2 TRP 17 + HB3 HIS 14 OK 88 96 100 91 4.2-6.3 2.8/11247=77, 5.0/11249=59 Violated in 0 structures by 0.00 A. Peak 11249 from cnoeabs.peaks (7.06, 2.99, 30.32 ppm; 6.64 A): 1 out of 1 assignment used, quality = 0.91: HD1 TRP 17 + HB3 HIS 14 OK 91 99 100 92 2.0-6.7 2.6/11247=80, 5.0/11248=59 Violated in 2 structures by 0.00 A. Peak 11252 from cnoeabs.peaks (9.99, 2.22, 31.89 ppm; 6.27 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 17 + HB3 PRO 12 OK 100 100 100 100 2.2-5.3 8040/1.8=100...(11) Violated in 0 structures by 0.00 A. Peak 11253 from cnoeabs.peaks (7.02, 4.33, 63.12 ppm; 6.13 A): 1 out of 1 assignment used, quality = 0.78: HH2 TRP 17 + HA PRO 12 OK 78 78 100 100 2.2-6.2 ~9771=67, ~11048=66...(7) Violated in 1 structures by 0.00 A. Peak 11254 from cnoeabs.peaks (7.02, 1.92, 27.30 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.87: HH2 TRP 17 + HG3 PRO 12 OK 68 68 100 100 4.1-6.8 ~10665=81, ~9771=78...(8) HH2 TRP 17 + HG2 PRO 12 OK 61 68 90 100 4.2-7.6 2.5/10665=96, ~9771=78...(7) QE PHE 43 - HG2 PRO 52 far 0 50 0 - 9.4-11.2 Violated in 0 structures by 0.00 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 3.5-4.0 4.1=100 Violated in 0 structures by 0.00 A. Peak 11260 from cnoeabs.peaks (4.28, 1.14, 21.59 ppm; 3.19 A increased from 2.84 A): 1 out of 5 assignments used, quality = 0.96: * HA THR 18 + QG2 THR 18 OK 96 96 100 99 2.0-3.2 3.2=99 HA ARG 89 - QG2 THR 92 poor 12 31 40 - 3.4-3.8 HB THR 99 - QG2 THR 92 far 0 33 0 - 4.3-5.2 HA SER 100 - QG2 THR 92 far 0 23 0 - 6.3-7.8 HA LEU 95 - QG2 THR 92 far 0 36 0 - 6.9-7.0 Violated in 0 structures by 0.00 A. Peak 11262 from cnoeabs.peaks (4.38, 1.14, 21.59 ppm; 3.01 A): 1 out of 3 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 - 6.7-7.2 HA ASP 65 - QG2 THR 92 far 0 22 0 - 8.7-9.0 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 2.4-2.9 3.0=100 HA ILE 56 - HB THR 18 far 0 91 0 - 9.1-18.8 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 1 assignment used, quality = 1.00: * HB THR 18 + HA THR 18 OK 100 100 100 100 2.4-2.9 3.0=100 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 1.9-3.6 4.0=70, 3.0/11260=62 H THR 99 - QG2 THR 92 far 3 34 10 - 3.7-5.5 H GLN 25 - QG2 THR 18 far 0 63 0 - 5.4-15.3 H LEU 64 - QG2 THR 92 far 0 33 0 - 7.8-8.4 H LEU 64 - QG2 THR 18 far 0 96 0 - 8.3-16.0 H VAL 71 - QG2 THR 92 far 0 37 0 - 9.9-10.2 Violated in 1 structures by 0.00 A. Peak 11272 from cnoeabs.peaks (8.29, 4.38, 70.33 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.99: H THR 18 + HB THR 18 OK 99 99 100 100 2.5-4.0 3.9=100 H GLN 25 - HB THR 18 far 0 77 0 - 7.0-17.4 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 2.3-2.9 3.0=100 H GLN 25 - HA THR 18 far 0 98 0 - 8.5-16.5 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 0 assignments used, quality = 0.00: Peak 11296 from cnoeabs.peaks (4.58, 1.26, 25.29 ppm; 5.54 A): 0 out of 4 assignments used, quality = 0.00: HA MET 59 - HG3 LYS 61 far 0 67 0 - 6.1-8.5 HA MET 59 - HG2 LYS 61 far 0 71 0 - 6.3-7.9 HA HIS 10 - HG3 LYS 61 far 0 64 0 - 8.2-14.9 HA HIS 10 - HG2 LYS 61 far 0 68 0 - 9.5-14.9 Violated in 20 structures by 0.61 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 - 9.9-12.5 Violated in 20 structures by 5.38 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 2 assignments used, quality = 0.87: H ASP 30 + HA GLU 28 OK 87 87 100 100 3.9-4.3 6127/3.6=87...(4) H ARG 35 - HA GLU 28 far 14 92 15 - 6.8-8.7 Violated in 0 structures by 0.00 A. Peak 11303 from cnoeabs.peaks (4.42, 0.91, 21.64 ppm; 4.78 A increased from 4.25 A): 1 out of 6 assignments used, quality = 0.92: HA ILE 58 + QG1 VAL 63 OK 92 92 100 100 4.5-4.7 8363/2.1=87, 8362/2.1=80...(19) HA ASP 40 - QG1 VAL 53 far 0 63 0 - 6.4-7.6 HA PRO 57 - QG1 VAL 53 far 0 62 0 - 7.0-8.0 HA PRO 57 - QG1 VAL 63 far 0 99 0 - 7.4-7.8 HA ILE 58 - QG1 VAL 53 far 0 54 0 - 8.8-9.5 HA ASP 30 - QG1 VAL 63 far 0 60 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 11305 from cnoeabs.peaks (4.31, 0.91, 22.18 ppm; 4.49 A increased from 4.23 A): 1 out of 4 assignments used, quality = 0.89: HA ILE 56 + QG1 VAL 53 OK 89 100 100 89 3.6-4.3 9876=55, 3.8/9871=40...(8) HA PRO 12 - QG1 VAL 63 far 0 57 0 - 6.9-11.6 HA ILE 56 - QG1 VAL 63 far 0 65 0 - 6.9-7.2 HA THR 18 - QG1 VAL 63 far 0 44 0 - 8.0-13.0 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 = 0.99: HA ASP 65 + QG2 VAL 63 OK 99 100 100 99 3.4-3.8 3.0/11453=84...(9) HB THR 18 - QG2 VAL 63 far 0 60 0 - 7.2-15.2 HA PRO 12 - QG2 VAL 63 far 0 60 0 - 9.4-13.8 HA ASN 96 - QG2 VAL 63 far 0 78 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 11308 from cnoeabs.peaks (4.06, 1.90, 33.14 ppm; 4.19 A): 1 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 far 0 89 0 - 4.6-5.8 HA LEU 26 - HB2 LYS 24 far 0 97 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 11309 from cnoeabs.peaks (4.06, 1.80, 33.14 ppm; 4.12 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 24 + HB3 LYS 24 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLN 25 + HB3 LYS 24 OK 23 89 50 53 4.2-5.7 10889/3.0=19, ~11373=19...(5) HA LEU 26 - HB3 LYS 24 far 0 97 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 11310 from cnoeabs.peaks (4.06, 1.41, 24.28 ppm; 3.91 A increased from 3.48 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 24 + HG2 LYS 24 OK 100 100 100 100 2.5-4.1 10890=97, 10908/3.0=58...(9) HA GLN 25 - HG2 LYS 24 poor 18 89 20 - 3.3-5.5 HA GLU 90 - HG3 LYS 93 far 0 76 0 - 4.6-5.1 HA LEU 26 - HG2 LYS 24 far 0 97 0 - 6.9-9.0 Violated in 1 structures by 0.01 A. Peak 11311 from cnoeabs.peaks (4.06, 1.30, 24.28 ppm; 3.89 A increased from 3.66 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 24 + HG3 LYS 24 OK 100 100 100 100 2.5-4.2 4.0=90, 11320/1.8=78...(7) HA GLN 25 + HG3 LYS 24 OK 36 89 75 54 3.3-4.8 2.9/11373=22, ~11360=18...(5) HA LEU 26 - HG3 LYS 24 far 0 97 0 - 7.0-8.7 Violated in 1 structures by 0.00 A. Peak 11312 from cnoeabs.peaks (4.06, 1.63, 29.31 ppm; 4.05 A increased from 3.41 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 24 + HD2 LYS 24 OK 100 100 100 100 2.0-3.9 11319=100, 3.0/11362=79...(8) HA GLN 25 - HD2 LYS 24 far 9 89 10 - 2.8-6.9 HA LEU 26 - HD2 LYS 24 far 0 97 0 - 7.1-9.9 Violated in 0 structures by 0.00 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 = 0.97: HB2 TYR 27 + HA LYS 24 OK 97 100 100 97 2.4-3.0 2.6/11340=61...(9) 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 1 assignment used, quality = 0.00: HD2 ARG 35 - HA LYS 24 far 0 83 0 - 6.9-11.2 Violated in 20 structures by 4.68 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 - 7.0-7.5 Violated in 20 structures by 1.97 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 - 7.5-9.2 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 3 assignments used, quality = 0.81: HB3 LYS 24 + HA LYS 24 OK 81 81 100 100 2.2-3.0 3.0=100 HB3 ARG 35 - HA LYS 24 far 0 98 0 - 8.0-11.1 HG LEU 39 - HA LYS 24 far 0 100 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 11319 from cnoeabs.peaks (1.63, 4.06, 59.94 ppm; 4.01 A increased from 3.77 A): 1 out of 2 assignments used, quality = 1.00: HD2 LYS 24 + HA LYS 24 OK 100 100 100 100 2.0-3.9 11312=97, 11362/3.0=78...(8) HB3 LEU 26 - HA LYS 24 far 0 99 0 - 5.8-6.8 Violated in 0 structures by 0.00 A. Peak 11320 from cnoeabs.peaks (1.44, 4.06, 59.94 ppm; 3.78 A increased from 3.56 A): 1 out of 1 assignment used, quality = 0.59: HG2 LYS 24 + HA LYS 24 OK 59 63 95 98 2.5-4.1 4.0=82, 3.0/11319=54...(8) Violated in 1 structures by 0.02 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 2.5-4.2 4.0=100 Violated in 1 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 2.0-2.5 3.7=100 HB3 LEU 26 - HB2 LYS 24 far 0 100 0 - 8.2-8.9 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 1 assignment used, quality = 0.97: HG2 LYS 24 + HB2 LYS 24 OK 97 97 100 100 2.4-3.0 3.0=100 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 2.7-3.0 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 - 8.0-19.6 HD2 ARG 35 - HB3 LYS 24 far 0 65 0 - 9.1-13.0 Violated in 20 structures by 3.70 A. Peak 11328 from cnoeabs.peaks (1.90, 1.80, 33.14 ppm; 3.12 A): 1 out of 4 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 - 7.9-12.0 HG3 PRO 12 - HB3 LYS 24 far 0 73 0 - 8.5-19.3 HG2 PRO 12 - HB3 LYS 24 far 0 65 0 - 9.9-18.7 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 3.0-3.6 3.7=100 HB3 LEU 26 - HB3 LYS 24 far 0 100 0 - 8.0-8.7 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 2 assignments used, quality = 0.93: HG2 LYS 24 + HB3 LYS 24 OK 93 93 100 100 2.2-3.0 3.0=100 HB2 ARG 35 - HB3 LYS 24 far 0 81 0 - 9.6-12.7 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 2.2-2.9 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 3 assignments used, quality = 0.91: HE3 LYS 93 + HG3 LYS 93 OK 79 79 100 100 3.3-4.1 3.8=100 HE2 LYS 93 + HG3 LYS 93 OK 59 59 100 100 2.0-3.5 3.8=100 HD2 ARG 35 - HG2 LYS 24 far 0 95 0 - 6.8-12.7 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 2 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 - 9.5-10.0 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 2 assignments used, quality = 0.00: HD2 ARG 35 - HG3 LYS 24 far 0 87 0 - 7.9-11.6 HB2 HIS 14 - HG3 LYS 24 far 0 100 0 - 9.3-20.7 Violated in 20 structures by 5.78 A. Peak 11336 from cnoeabs.peaks (1.90, 1.30, 24.28 ppm; 3.45 A): 1 out of 3 assignments used, quality = 1.00: HB2 LYS 24 + HG3 LYS 24 OK 100 100 100 100 2.7-3.0 3.0=100 HB2 LYS 36 - HG3 LYS 24 far 0 76 0 - 8.2-11.2 HG3 PRO 12 - HG3 LYS 24 far 0 65 0 - 9.2-19.4 Violated in 0 structures by 0.00 A. Peak 11337 from cnoeabs.peaks (1.62, 1.30, 24.28 ppm; 3.01 A increased from 2.83 A): 1 out of 3 assignments used, quality = 0.99: HD2 LYS 24 + HG3 LYS 24 OK 99 99 100 100 2.7-3.0 3.0=100 HB3 LEU 26 - HG3 LYS 24 far 0 93 0 - 7.6-9.5 HG3 LYS 36 - HG3 LYS 24 far 0 63 0 - 9.9-13.4 Violated in 0 structures by 0.00 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 - 9.5-11.8 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 = 0.89: * QD TYR 27 + HA LYS 24 OK 89 92 100 97 2.6-4.3 2.6/11314=74...(5) H LYS 36 - HA LYS 24 far 0 100 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 11341 from cnoeabs.peaks (7.19, 1.90, 33.14 ppm; 6.25 A increased from 5.55 A): 1 out of 2 assignments used, quality = 0.97: QD TYR 27 + HB2 LYS 24 OK 97 97 100 100 4.4-6.0 11340/3.0=96, ~11314=72...(9) HE3 TRP 17 - HB2 LYS 24 far 0 65 0 - 7.6-20.1 Violated in 0 structures by 0.00 A. Peak 11342 from cnoeabs.peaks (7.34, 1.80, 33.14 ppm; 4.91 A): 0 out of 1 assignment used, quality = 0.00: H ASP 30 - HB3 LYS 24 far 0 60 0 - 9.5-11.1 Violated in 20 structures by 5.82 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 - 9.0-10.5 Violated in 20 structures by 4.40 A. Peak 11347 from cnoeabs.peaks (7.83, 4.06, 59.94 ppm; 4.07 A): 1 out of 3 assignments used, quality = 0.89: * H TYR 27 + HA LYS 24 OK 89 95 100 94 3.2-3.4 3.9/11314=47...(11) H LEU 26 - HA LYS 24 poor 20 99 20 - 4.1-4.8 H TRP 17 - HA LYS 24 far 0 100 0 - 9.8-18.2 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 0 assignments used, quality = 0.00: 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 0 assignments used, quality = 0.00: 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 = 0.90: H TYR 27 + HB3 LYS 24 OK 78 81 100 97 4.4-5.4 11347/3.0=90...(6) H LEU 26 + HB3 LYS 24 OK 53 93 90 63 5.3-6.2 10895/4.6=39...(4) H TRP 17 - HB3 LYS 24 far 0 100 0 - 7.8-17.7 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 2 assignments used, quality = 0.95: H GLN 25 + HB3 LYS 24 OK 95 95 100 100 2.6-4.4 4.6=100 H THR 18 - HB3 LYS 24 far 0 92 0 - 8.2-18.2 Violated in 0 structures by 0.00 A. Peak 11356 from cnoeabs.peaks (8.10, 1.41, 24.28 ppm; 6.02 A increased from 5.07 A): 1 out of 1 assignment used, quality = 0.65: H ASN 96 + HG3 LYS 93 OK 65 68 100 96 5.7-6.3 11692/3015=70...(5) Violated in 3 structures by 0.02 A. Peak 11359 from cnoeabs.peaks (7.83, 1.63, 29.31 ppm; 6.80 A increased from 6.16 A): 2 out of 2 assignments used, quality = 0.95: H TYR 27 + HD2 LYS 24 OK 94 95 100 100 4.1-6.8 11347/11319=96...(7) H LEU 26 + HD2 LYS 24 OK 21 99 25 84 5.0-7.9 4.7/11360=70...(4) Violated in 0 structures by 0.00 A. Peak 11360 from cnoeabs.peaks (8.29, 1.63, 29.31 ppm; 6.17 A increased from 5.81 A): 1 out of 1 assignment used, quality = 0.89: H GLN 25 + HD2 LYS 24 OK 89 89 100 100 2.1-6.0 3.6/10908=96...(7) Violated in 0 structures by 0.00 A. Peak 11361 from cnoeabs.peaks (2.93, 1.63, 29.31 ppm; 2.52 A): 0 out of 1 assignment used, quality = 0.00: HD2 ARG 35 - HD2 LYS 24 far 0 83 0 - 8.6-13.2 Violated in 20 structures by 8.25 A. Peak 11362 from cnoeabs.peaks (1.90, 1.63, 29.31 ppm; 2.99 A): 1 out of 2 assignments used, quality = 0.88: HB2 LYS 24 + HD2 LYS 24 OK 88 100 100 88 2.0-2.5 3.7=53, 3.0/10908=34...(10) HB2 LYS 36 - HD2 LYS 24 far 0 57 0 - 7.2-11.4 Violated in 0 structures by 0.00 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; 3.00 A increased from 2.67 A): 1 out of 3 assignments used, quality = 1.00: HG2 LYS 24 + HD2 LYS 24 OK 100 100 100 100 2.6-3.0 3.0=100 HG2 LYS 36 - HD2 LYS 24 far 0 100 0 - 9.1-13.7 HB2 ARG 35 - HD2 LYS 24 far 0 97 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 11365 from cnoeabs.peaks (1.30, 1.63, 29.31 ppm; 3.03 A increased from 2.69 A): 1 out of 1 assignment used, quality = 1.00: HG3 LYS 24 + HD2 LYS 24 OK 100 100 100 100 2.7-3.0 3.0=100 Violated in 0 structures by 0.00 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): 4 out of 7 assignments used, quality = 1.00: HA GLN 25 + HB2 TYR 27 OK 93 100 100 93 5.1-5.4 11460/6104=71...(7) HA LYS 24 + HB2 TYR 27 OK 89 89 100 100 2.4-3.0 11368/1.8=87, 11314=83...(9) HA LEU 26 + HB2 TYR 27 OK 57 63 95 96 5.5-5.7 3.6/6096=85, 2.9/290=37...(9) HA LEU 26 + HB3 ASP 65 OK 24 34 80 90 4.4-6.8 3.8/10565=68...(8) HA GLN 25 - HB3 ASP 65 far 0 65 0 - 7.2-9.9 HA VAL 63 - HB3 ASP 65 far 0 52 0 - 8.3-8.7 HA GLN 25 - HB2 PHE 67 far 0 31 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 11368 from cnoeabs.peaks (4.05, 2.97, 38.91 ppm; 5.01 A): 1 out of 7 assignments used, quality = 0.97: HA LYS 24 + HB3 TYR 27 OK 97 97 100 100 3.5-4.7 11314/1.8=91...(6) HA LEU 26 - HB3 PHE 67 poor 8 22 35 - 5.0-6.0 HA GLN 25 - HB3 TYR 27 far 0 99 0 - 5.9-6.6 HA LEU 26 - HB3 TYR 27 far 0 81 0 - 6.4-6.6 HA GLN 25 - HB3 PHE 67 far 0 32 0 - 8.8-10.0 HA GLU 37 - HB3 TYR 27 far 0 60 0 - 9.0-10.5 HA LYS 34 - HB3 TYR 27 far 0 73 0 - 9.4-11.5 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: HD2 ARG 35 - HB2 LYS 24 far 0 99 0 - 9.0-13.3 HB2 HIS 14 - HB2 LYS 24 far 0 99 0 - 9.5-20.8 Violated in 20 structures by 3.28 A. Peak 11371 from cnoeabs.peaks (4.65, 1.90, 33.14 ppm; 5.05 A): 0 out of 1 assignment used, quality = 0.00: HA ASP 16 - HB2 LYS 24 far 0 63 0 - 9.4-18.7 Violated in 20 structures by 8.84 A. Peak 11372 from cnoeabs.peaks (2.44, 1.30, 24.28 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.96: HG3 GLU 28 + HG3 LYS 24 OK 96 97 100 100 2.1-4.3 10862=81, 8054/1.8=76...(9) Violated in 0 structures by 0.00 A. Peak 11373 from cnoeabs.peaks (2.08, 1.30, 24.28 ppm; 6.40 A increased from 5.39 A): 1 out of 3 assignments used, quality = 0.47: HB3 GLN 25 + HG3 LYS 24 OK 47 87 100 54 5.3-6.3 2.9/10889=30, ~10876=23 HB2 LEU 26 - HG3 LYS 24 far 5 100 5 - 6.7-8.2 HB3 LYS 36 - HG3 LYS 24 far 0 95 0 - 8.4-11.4 Violated in 0 structures by 0.00 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 3.2-3.7 10406/10409=48...(13) QD1 LEU 26 - QD2 LEU 64 far 0 68 0 - 5.4-6.1 HB3 LEU 108 - QD2 LEU 64 far 0 85 0 - 5.4-5.9 HG12 ILE 56 - QD2 LEU 64 far 0 100 0 - 6.1-8.0 HG13 ILE 56 - QD2 LEU 64 far 0 100 0 - 6.2-7.8 HG12 ILE 101 - QD2 LEU 64 far 0 68 0 - 7.8-8.7 Violated in 0 structures by 0.00 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 2.8-3.3 11015/2.1=76...(18) QD2 LEU 79 - QD1 LEU 69 far 0 89 0 - 7.1-7.3 QD1 LEU 126 - QD1 LEU 69 far 0 100 0 - 8.6-9.1 Violated in 0 structures by 0.00 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 4.5-4.8 11015/3.2=93...(12) QD2 LEU 66 - HB3 LEU 69 far 6 60 10 - 4.9-5.9 QD2 LEU 39 - HB3 LEU 69 far 0 63 0 - 6.3-6.8 QD2 LEU 79 - HB3 LEU 69 far 0 83 0 - 7.1-7.5 QD1 LEU 126 - HB3 LEU 69 far 0 100 0 - 8.4-9.3 Violated in 0 structures by 0.00 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 4.1-4.2 11376/3.2=99...(14) QD2 LEU 79 - HB2 LEU 69 far 0 89 0 - 8.5-8.8 QD1 LEU 126 - HB2 LEU 69 far 0 100 0 - 9.8-10.6 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 3.7-5.1 9377/8143=94...(14) HB3 MET 46 + QD1 LEU 42 OK 89 89 100 100 3.4-5.1 3.0/8151=98...(9) HB2 PHE 43 + QD1 LEU 42 OK 89 89 100 100 5.7-6.4 3.0/8157=92, 3.8/6329=89...(8) HB3 TYR 70 + QD1 LEU 42 OK 64 71 100 91 4.7-5.2 ~8152=58, ~8152=36...(8) HB3 GLU 120 + QD1 LEU 42 OK 39 78 75 67 5.5-6.8 3.6/9439=66 HB2 PHE 38 - QD1 LEU 42 far 0 71 0 - 6.6-7.2 HB3 CYS 121 - QD1 LEU 42 far 0 99 0 - 8.5-10.0 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 5 assignments used, quality = 0.90: HG2 LYS 24 + HG2 GLU 28 OK 77 81 95 100 3.9-5.3 8054/1.8=82, ~11372=65...(12) HG2 LYS 36 + HG2 GLU 37 OK 58 61 95 100 2.0-5.7 2.9/10800=82, ~9800=64...(11) HB2 ARG 35 - HG2 GLU 37 far 0 46 0 - 5.8-8.2 HB2 ARG 35 - HG2 GLU 28 far 0 63 0 - 6.6-9.1 HG2 LYS 36 - HG2 GLU 28 far 0 81 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 11385 from cnoeabs.peaks (1.24, 6.70, 117.94 ppm; 6.80 A increased from 6.62 A): 0 out of 1 assignment used, quality = 0.00: HD3 LYS 123 - QE TYR 70 lone 1 90 35 2 6.9-9.6 Violated in 20 structures by 0.60 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 far 5 92 5 - 7.0-11.9 Violated in 20 structures by 1.00 A. Peak 11389 from cnoeabs.peaks (4.37, 3.60, 44.61 ppm; 4.76 A increased from 4.01 A): 1 out of 1 assignment used, quality = 0.73: HA ASP 30 + HA2 GLY 31 OK 73 90 100 81 4.5-4.5 9770/3.5=46, ~6143=41, ~6144=40 Violated in 0 structures by 0.00 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 2.0-3.6 3.0/8226=79...(12) HG LEU 66 - QG2 THR 51 far 0 99 0 - 9.4-11.2 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 1 assignment used, quality = 0.95: H GLN 62 + HB2 LYS 61 OK 95 95 100 100 4.0-4.6 4.6=100 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 = 0.94: H MET 59 + HG3 GLN 62 OK 77 78 100 98 3.6-4.4 8338/4.9=83...(11) H MET 59 + HG2 GLN 62 OK 73 77 100 95 3.8-5.6 8338/4.9=83...(6) Violated in 0 structures by 0.00 A. Peak 11399 from cnoeabs.peaks (4.58, 2.29, 33.54 ppm; 5.36 A): 4 out of 4 assignments used, quality = 0.78: HA MET 59 + HG2 GLN 62 OK 47 89 75 71 5.2-7.5 3.0/11397=22...(10) HA MET 59 + HG3 GLN 62 OK 30 88 50 68 5.1-6.5 3.0/11397=23...(7) HA LEU 97 + HG3 GLN 62 OK 25 70 95 37 4.5-5.7 3.7/8344=19...(3) HA LEU 97 + HG2 GLN 62 OK 21 71 85 34 4.0-6.1 9172/10131=14...(3) Violated in 0 structures by 0.00 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 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 11401 from cnoeabs.peaks (7.64, 0.71, 25.72 ppm; 4.98 A increased from 4.69 A): 1 out of 2 assignments used, quality = 0.97: H VAL 82 + QD1 LEU 87 OK 97 97 100 100 3.5-4.8 2.9/8895=92, 3.2/8882=91...(26) H LYS 93 - QD1 LEU 87 far 0 83 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 11402 from cnoeabs.peaks (7.34, 0.71, 25.72 ppm; 5.59 A): 1 out of 3 assignments used, quality = 0.83: H GLY 77 + QD1 LEU 87 OK 83 83 100 100 4.7-5.5 3.6/8652=87...(12) H GLU 81 - QD1 LEU 87 far 10 97 10 - 5.6-6.9 H ARG 109 - QD1 LEU 87 far 0 100 0 - 10.0-10.6 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 4.6-5.1 3.0/8652=91...(17) QE TYR 112 - QD1 LEU 87 far 0 96 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 11404 from cnoeabs.peaks (7.77, 0.71, 22.21 ppm; 4.67 A increased from 4.40 A): 1 out of 1 assignment used, quality = 0.85: H GLU 90 + QD2 LEU 87 OK 85 85 100 100 4.4-4.5 8954=74, 3.9/8898=58...(14) Violated in 0 structures by 0.00 A. Peak 11406 from cnoeabs.peaks (6.79, 1.30, 26.06 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.98: H LYS 76 + HG LEU 87 OK 90 100 90 100 6.2-7.9 ~8652=89, ~8652=88...(14) QE TYR 112 + HG LEU 79 OK 79 79 100 100 4.2-5.0 ~8717=98, ~8719=97...(13) HZ3 TRP 17 - HG13 ILE 58 far 3 50 5 - 6.9-13.3 HZ3 TRP 17 - HG12 ILE 58 far 0 39 0 - 8.3-15.0 QE TYR 112 - HG LEU 87 far 0 97 0 - 9.9-10.8 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 3.5-4.5 4.6=100 H ILE 91 + HB3 LEU 87 OK 97 97 100 100 4.1-5.5 11024/8879=83, ~11690=71...(10) H LYS 86 + HB3 LEU 87 OK 92 92 100 100 5.4-6.5 4.7/7002=94...(9) 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 4.9-5.2 8652/2.1=96, ~10772=61...(21) HA TRP 88 + QD2 LEU 87 OK 83 92 90 100 3.1-6.1 3.0/7013=79...(15) HG1 THR 74 - QD2 LEU 87 far 0 92 0 - 8.4-10.0 Violated in 0 structures by 0.00 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 3.0-5.8 10066/3.2=90...(11) QD2 LEU 42 - HB3 LEU 64 far 0 67 0 - 7.9-9.6 Violated in 0 structures by 0.00 A. Peak 11414 from cnoeabs.peaks (2.42, 4.27, 54.31 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.97: HG2 MET 68 + HA LEU 95 OK 97 97 100 100 3.8-4.6 3.3/8420=97...(11) HG3 GLN 25 - HA LEU 95 far 4 85 5 - 7.0-8.4 HG3 GLN 133 - HA ALA 135 far 0 86 0 - 7.4-8.5 HG3 GLU 131 - HA ALA 135 far 0 63 0 - 8.3-8.6 HG2 GLN 133 - HA ALA 135 far 0 86 0 - 8.9-9.1 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 3.9-4.1 9017/3.1=100...(21) HA2 GLY 94 + HB3 LEU 95 OK 95 95 100 100 6.2-6.3 9061/3.0=96...(14) Violated in 0 structures by 0.00 A. Peak 11416 from cnoeabs.peaks (7.15, 0.78, 22.56 ppm; 5.82 A increased from 4.66 A): 1 out of 6 assignments used, quality = 0.99: QD TYR 117 + QD1 LEU 79 OK 99 99 100 100 5.1-5.6 8716/2.1=100, ~9981=79...(13) QD TYR 117 - QG2 THR 74 far 0 85 0 - 7.5-8.2 QD PHE 106 - QD1 LEU 79 far 0 90 0 - 7.7-8.2 QE TYR 115 - QD1 LEU 79 far 0 100 0 - 8.5-9.0 QD TYR 117 - QD2 LEU 126 far 0 53 0 - 9.0-10.2 QE TYR 115 - QD2 LEU 95 far 0 96 0 - 9.5-10.6 Violated in 0 structures by 0.00 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 2.5-3.0 9931/2.1=96, 8389/2.1=88...(13) H TYR 112 - QD1 LEU 95 far 0 96 0 - 6.9-7.8 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 0 assignments used, quality = 0.00: Peak 11426 from cnoeabs.peaks (3.63, 1.26, 41.43 ppm; 5.55 A): 1 out of 2 assignments used, quality = 0.83: HA THR 92 + HB3 LEU 97 OK 83 83 100 100 3.0-3.5 3.2/10105=93...(37) HA2 GLY 94 - HB3 LEU 97 far 0 100 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 11427 from cnoeabs.peaks (4.37, 0.85, 22.50 ppm; 4.03 A increased from 3.79 A): 2 out of 5 assignments used, quality = 0.83: HA ASP 65 + QD1 LEU 64 OK 70 73 100 95 3.5-4.1 8386/2.1=56, 3.0/6627=52...(9) HA ASN 96 + QD2 LEU 97 OK 44 98 45 100 4.2-4.7 7150/7159=68...(18) HA ASP 65 - QD2 LEU 97 far 0 95 0 - 5.6-5.9 HA ASN 96 - QD1 LEU 64 far 0 78 0 - 7.9-8.3 HA ASP 30 - QD2 LEU 97 far 0 81 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 11430 from cnoeabs.peaks (3.13, -0.23, 40.39 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.98: HA LEU 39 + HB2 LEU 42 OK 97 97 100 100 3.3-3.8 825=95, 6304/3.8=87...(7) HB2 TYR 70 + HB2 LEU 42 OK 44 89 85 58 6.5-7.6 8152/3.1=41, ~10920=18 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; 6.80 A increased from 6.40 A): 1 out of 1 assignment used, quality = 0.57: QD1 LEU 39 + QD1 LEU 42 OK 57 57 100 100 6.5-6.9 ~8122=96, 11434/2.1=85...(8) Violated in 14 structures by 0.04 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 4.3-4.9 2.1/8122=95...(12) 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 2.4-2.9 11062=100, 8122/862=99...(10) 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 6.5-6.9 ~8122=96, 2.1/11434=75...(8) QD1 ILE 58 - QD1 LEU 39 far 0 90 0 - 8.1-9.1 Violated in 14 structures by 0.04 A. Peak 11439 from cnoeabs.peaks (0.54, 0.67, 22.21 ppm; 3.75 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 42 - QD2 LEU 39 far 0 81 0 - 4.4-4.8 QD1 ILE 58 - QD2 LEU 39 far 0 85 0 - 8.2-9.0 Violated in 20 structures by 0.95 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 2.7-3.3 8405/3.1=86, 2.1/8145=79...(12) 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 2.0-3.7 1.8/11529=97...(15) HB3 LEU 72 - HB2 ASP 65 far 0 100 0 - 7.0-8.8 HG LEU 72 - HB2 ASP 65 far 0 65 0 - 7.6-9.2 HG2 PRO 57 - HB2 ASP 65 far 0 63 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 11445 from cnoeabs.peaks (1.67, 3.04, 38.94 ppm; 6.80 A): 4 out of 7 assignments used, quality = 1.00: HB2 LEU 95 + HB3 ASP 65 OK 100 100 100 100 1.9-3.9 3.1/8384=98, ~8382=87...(12) HB2 MET 68 + HB3 ASP 65 OK 98 98 100 100 3.7-4.8 1.8/11480=100...(12) HG LEU 26 + HB3 ASP 65 OK 52 87 60 100 6.6-8.3 ~10901=88, ~10553=86...(17) HG LEU 26 + HB2 TYR 27 OK 40 50 100 79 6.4-7.0 8113/8115=31, 259/3.9=26...(7) HG LEU 97 - HB3 ASP 65 lone 1 95 30 3 5.4-7.7 HB VAL 71 - HB3 ASP 65 far 0 100 0 - 7.4-7.8 HB2 PRO 57 - HB3 ASP 65 far 0 81 0 - 9.8-11.4 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 5 assignments used, quality = 1.00: QD1 LEU 26 + HB2 ASP 65 OK 100 100 100 100 6.3-6.7 10902/3.0=100...(15) QD1 LEU 69 + HB2 ASP 65 OK 89 96 100 93 4.0-5.6 9875/4.0=83...(5) QG2 THR 92 - HB2 ASP 65 far 0 73 0 - 7.1-7.8 HB2 LEU 72 - HB2 ASP 65 far 0 96 0 - 8.5-10.3 HG12 ILE 56 - HB2 ASP 65 far 0 76 0 - 9.1-11.9 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 2 assignments used, quality = 1.00: HA VAL 63 + HA ILE 58 OK 100 100 100 100 1.9-2.0 8364=100, 8284/1586=60...(16) HB THR 107 - HA ILE 58 far 0 97 0 - 9.1-9.9 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 2 assignments used, quality = 0.99: H LEU 64 + HA ILE 58 OK 99 100 100 100 2.7-3.0 3.6/10955=66...(10) H GLN 25 - HA ILE 58 far 0 83 0 - 9.7-10.6 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 1 assignment used, quality = 1.00: H MET 59 + HA VAL 63 OK 100 100 100 100 2.9-3.3 8298=98, 1552/8364=90...(13) Violated in 0 structures by 0.00 A. Peak 11451 from cnoeabs.peaks (8.99, 0.91, 21.64 ppm; 5.62 A increased from 5.29 A): 1 out of 2 assignments used, quality = 0.85: H MET 59 + QG1 VAL 63 OK 85 85 100 100 5.1-5.4 3.6/9877=79...(15) H MET 59 - QG1 VAL 53 far 0 49 0 - 9.8-10.6 Violated in 0 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 4.6-5.1 3.6/8362=79...(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 = 0.97: H ASP 65 + QG2 VAL 63 OK 97 100 100 97 3.8-4.5 4.4/8352=56, 4.6/1807=55...(7) H TYR 112 - QG2 VAL 63 far 0 100 0 - 9.5-10.3 Violated in 0 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 5.1-5.6 11453/2.1=100...(9) H TYR 112 - QG1 VAL 53 far 0 65 0 - 9.0-10.0 H ASP 65 - QG1 VAL 53 far 0 65 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 11455 from cnoeabs.peaks (1.68, 0.91, 21.64 ppm; 4.58 A increased from 3.67 A): 1 out of 8 assignments used, quality = 0.99: HG LEU 26 + QG1 VAL 63 OK 99 100 100 100 4.0-4.6 ~8353=63, ~10906=57...(15) HG LEU 26 - QG1 VAL 53 far 0 64 0 - 5.3-6.1 HB ILE 58 - QG1 VAL 63 far 0 89 0 - 5.9-6.4 HB2 LEU 95 - QG1 VAL 63 far 0 87 0 - 6.6-7.4 HB3 LEU 95 - QG1 VAL 63 far 0 85 0 - 6.9-7.7 HG LEU 97 - QG1 VAL 63 far 0 100 0 - 7.9-8.8 HB2 MET 68 - QG1 VAL 63 far 0 78 0 - 9.4-10.2 HB ILE 58 - QG1 VAL 53 far 0 52 0 - 9.9-10.9 Violated in 1 structures by 0.00 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 2.8-5.2 6008=100, 6003/3.6=100...(5) 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 2.5-4.1 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 2.4-4.1 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 = 0.98: H GLU 28 + HA GLN 25 OK 98 100 100 98 3.1-3.2 311/8052=51...(15) 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 4.1-5.1 4.4=100 HD1 TRP 88 + HB3 LYS 86 OK 41 63 100 65 4.1-6.4 4747/3.0=32, ~8915=31...(4) HE22 GLN 62 + HB2 GLN 25 OK 20 68 70 42 5.9-7.4 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 2 assignments used, quality = 0.00: QD TYR 27 - HB2 GLN 25 far 4 89 5 - 6.1-7.7 HE3 TRP 88 - HB3 LYS 86 far 0 65 0 - 8.1-9.9 Violated in 20 structures by 0.95 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 4.1-5.2 4.4=100 H LEU 29 + HB3 GLN 25 OK 71 89 90 89 6.3-7.1 200/2.9=43, ~10535=37...(7) HZ PHE 23 + HB3 GLN 25 OK 36 95 40 94 5.3-8.4 9835/9829=86, 9836/9872=56 HE21 GLN 22 - HB3 GLN 25 far 15 99 15 - 6.5-10.4 HD2 HIS 14 - HB3 GLN 25 far 10 100 10 - 5.3-17.9 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 7 assignments used, quality = 0.94: QD1 ILE 56 + HG LEU 26 OK 94 95 100 100 1.9-2.5 10911/2.1=91, 10597=71...(24) QD1 ILE 58 - HG LEU 26 far 0 68 0 - 5.6-6.7 QD1 LEU 66 - HG LEU 26 far 0 99 0 - 6.2-6.7 QG2 ILE 58 - HG LEU 26 far 0 99 0 - 7.9-8.9 QG2 ILE 58 - HG LEU 97 far 0 88 0 - 8.2-9.2 QD1 LEU 66 - HG LEU 97 far 0 87 0 - 8.3-9.2 QD1 ILE 58 - HG LEU 97 far 0 55 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 11465 from cnoeabs.peaks (1.57, 1.08, 26.57 ppm; 3.82 A): 1 out of 5 assignments used, quality = 0.99: HB2 LEU 66 + QD2 LEU 26 OK 99 100 100 99 3.1-3.7 2.9/11466=58...(19) HG3 LYS 36 - HG2 ARG 35 far 0 73 0 - 4.9-8.6 HB2 LEU 66 - HG2 ARG 35 far 0 99 0 - 6.6-8.5 HG2 ARG 55 - QD2 LEU 26 far 0 65 0 - 8.7-10.7 HG3 ARG 55 - QD2 LEU 26 far 0 71 0 - 8.8-11.0 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 3 assignments used, quality = 0.90: QD2 LEU 26 + HG LEU 66 OK 90 100 90 100 3.2-4.2 2.1/11467=63...(21) QG2 VAL 53 - HG LEU 66 far 0 89 0 - 4.3-5.9 HG2 ARG 35 - HG LEU 66 far 0 100 0 - 8.8-10.6 Violated in 2 structures by 0.03 A. Peak 11467 from cnoeabs.peaks (1.18, 1.72, 26.41 ppm; 4.09 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 26 + HG LEU 66 OK 100 100 100 100 2.7-3.4 2.1/11466=78...(17) HG12 ILE 56 - HG LEU 66 far 4 76 5 - 4.0-7.2 HG13 ILE 56 - HG LEU 66 far 0 78 0 - 4.8-6.7 QD1 LEU 69 - HG LEU 66 far 0 96 0 - 5.9-7.2 QG2 THR 92 - HG LEU 66 far 0 73 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 11468 from cnoeabs.peaks (8.10, 1.68, 26.52 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.83: H ASN 96 + HG LEU 97 OK 83 83 100 100 3.0-3.7 4.6/3209=94...(20) H ASP 16 - HG LEU 26 far 0 89 0 - 9.3-14.7 Violated in 0 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 2.0-3.7 10800=72, 1.8/11470=60...(14) HB3 GLU 28 + HG2 GLU 28 OK 57 57 100 100 2.6-3.0 3.0=100 HD3 LYS 36 - HG2 GLU 28 far 0 76 0 - 7.7-12.6 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 6 assignments used, quality = 0.95: HD2 LYS 36 + HG2 GLU 37 OK 95 96 100 99 2.7-4.8 1.8/11486=76...(12) HB3 ARG 35 - HG2 GLU 37 far 0 73 0 - 6.0-8.8 HB3 ARG 35 - HG2 GLU 28 far 0 55 0 - 6.2-9.1 HG LEU 39 - HG2 GLU 37 far 0 60 0 - 6.2-9.1 HD2 LYS 36 - HG2 GLU 28 far 0 76 0 - 6.5-11.4 HG LEU 39 - HG2 GLU 28 far 0 44 0 - 9.8-11.0 Violated in 3 structures by 0.01 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 2.2-3.0 11064/2.1=93...(25) 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 2.6-3.6 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 3.2-4.1 4.4=100 H GLY 31 - HE3 LYS 34 far 0 74 0 - 9.8-11.9 H GLY 31 - HE2 LYS 34 far 0 63 0 - 9.8-11.6 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 7 assignments used, quality = 0.92: H ASP 30 + HB3 ASP 30 OK 92 92 100 100 2.5-3.8 3.8=100 H ARG 35 - HB3 ASP 30 far 0 87 0 - 6.2-7.8 H ARG 35 - HE2 LYS 34 far 0 59 0 - 6.3-7.6 H ARG 35 - HE3 LYS 34 far 0 68 0 - 6.4-7.8 H PHE 67 - HB3 ASP 30 far 0 100 0 - 7.1-9.0 QE PHE 106 - HE2 LYS 86 far 0 91 0 - 8.0-9.9 QE PHE 106 - HE3 LYS 86 far 0 90 0 - 8.7-10.9 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 4.6-5.3 10970/1.8=90...(22) HA2 GLY 125 - HB2 PRO 129 far 0 58 0 - 9.7-11.0 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 9 assignments used, quality = 0.94: QD2 LEU 29 + HG2 MET 68 OK 80 81 100 100 3.7-4.3 ~10992=73, ~9779=72...(10) QD1 LEU 29 + HG2 MET 68 OK 68 68 100 100 2.4-3.3 10992/1.8=92...(12) HG3 ARG 35 - HG2 MET 68 lone 6 71 50 17 5.7-8.0 11527/8447=10...(3) QG2 ILE 91 - HG2 MET 68 far 0 98 0 - 6.9-7.2 QG2 VAL 63 - HG2 MET 68 far 0 98 0 - 7.3-7.8 HG3 ARG 35 - HB3 PRO 33 far 0 64 0 - 8.2-9.8 QG1 VAL 63 - HG2 MET 68 far 0 60 0 - 8.2-8.9 HB2 LEU 64 - HG2 MET 68 far 0 89 0 - 8.6-10.1 QG1 VAL 63 - HG2 MET 11 far 0 49 0 - 9.1-14.0 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 99 100 100 100 2.2-2.5 6159/6166=70...(19) HG3 PRO 33 + HG2 LYS 34 OK 99 99 100 100 4.0-4.3 ~10968=53, 10997=40...(18) HB3 LYS 36 - HG2 LYS 34 far 0 100 0 - 8.8-9.4 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 7 assignments used, quality = 1.00: HB3 ASP 65 + HB3 MET 68 OK 100 100 100 100 2.2-3.2 1.8/11481=78, ~11529=53...(14) HB3 ASP 30 - HB3 MET 68 far 0 65 0 - 5.8-7.4 HB2 PHE 67 - HB3 MET 68 far 0 100 0 - 6.0-6.3 HD3 ARG 35 - HB3 MET 68 far 0 71 0 - 6.4-11.8 HE2 LYS 86 - HB2 ARG 141 far 0 71 0 - 8.8-10.3 HE3 LYS 86 - HB2 ARG 141 far 0 74 0 - 9.1-10.8 HE2 LYS 86 - HB VAL 80 far 0 60 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 11481 from cnoeabs.peaks (2.48, 1.82, 30.27 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.99: HB2 ASP 65 + HB3 MET 68 OK 99 99 100 100 2.0-3.7 1.8/11480=80...(15) HB3 GLU 131 - HB VAL 80 far 0 56 0 - 6.3-6.5 Violated in 0 structures by 0.00 A. Peak 11482 from cnoeabs.peaks (3.79, 1.87, 32.16 ppm; 5.55 A): 2 out of 5 assignments used, quality = 1.00: HA TYR 27 + HB2 LYS 36 OK 99 100 100 99 3.8-4.8 10971/1.8=86...(10) HA GLN 47 + HB3 LYS 48 OK 82 92 90 99 5.6-6.0 3.6/6444=95...(4) HA GLN 47 - HB2 LYS 48 far 0 91 0 - 6.5-6.6 HA3 GLY 50 - HB3 LYS 48 far 0 51 0 - 6.7-8.1 HA3 GLY 50 - HB2 LYS 48 far 0 50 0 - 6.7-7.3 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 2.3-3.2 8372/1.8=99...(13) QD2 LEU 79 - HG2 GLN 111 far 0 93 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 11484 from cnoeabs.peaks (1.21, 2.13, 32.11 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.98: QG2 THR 107 + HG2 GLN 111 OK 98 98 100 100 2.5-3.0 9254/1.8=97, 10165=96...(16) HB3 LEU 108 - HG2 GLN 111 far 0 71 0 - 7.2-7.6 HG12 ILE 56 - HG2 GLN 111 far 0 97 0 - 8.4-10.2 HG13 ILE 56 - HG2 GLN 111 far 0 97 0 - 8.7-9.7 HG12 ILE 101 - HG2 GLN 111 far 0 83 0 - 9.0-10.3 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 3 assignments used, quality = 0.79: HB2 PRO 57 + HG2 GLN 111 OK 79 98 100 81 2.0-2.5 11514=66, 10593/8373=42 HB2 LYS 114 - HG2 GLN 111 far 0 99 0 - 5.8-6.4 HG LEU 97 - HG2 GLN 111 far 0 71 0 - 9.4-10.4 Violated in 0 structures by 0.00 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 2.0-3.7 11470/1.8=82...(14) HG2 GLU 28 - HD3 LYS 36 far 0 89 0 - 7.7-12.6 HB2 GLU 28 - HD3 LYS 36 far 0 83 0 - 9.8-13.3 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 4 assignments used, quality = 1.00: HG2 GLU 37 + HD2 LYS 36 OK 100 100 100 100 2.7-4.8 11486/1.8=100...(12) HG2 GLU 28 - HD2 LYS 36 far 9 95 10 - 6.5-11.4 HB2 GLU 28 - HD2 LYS 36 far 0 90 0 - 8.3-12.4 HG3 GLU 90 - HB3 GLU 81 far 0 62 0 - 8.6-9.7 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 92 93 100 99 2.1-3.4 9731/3.0=74...(9) HD21 ASN 139 + HE3 LYS 86 OK 91 93 100 98 3.6-4.9 9731/3.0=74, 9743/1.8=43...(8) QD PHE 38 - HE3 LYS 34 far 0 72 0 - 7.6-9.2 QD PHE 38 - HB3 ASP 30 far 0 97 0 - 7.8-9.4 QD PHE 38 - HE2 LYS 34 far 0 65 0 - 8.1-9.7 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 98 98 100 100 1.9-3.7 ~9731=72, 9735/10325=50...(9) HD22 ASN 139 + HE3 LYS 86 OK 97 98 100 99 3.5-5.4 ~9731=72, 11561/3.0=49...(8) H ASN 139 + HE2 LYS 86 OK 42 78 100 53 4.4-5.6 5.8/9743=27...(3) H ASN 139 - HE3 LYS 86 poor 15 78 50 38 5.7-7.0 5.8/9743=26, ~10362=14 H ILE 83 - HE2 LYS 86 far 0 100 0 - 6.4-7.7 H ILE 83 - HE3 LYS 86 far 0 100 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 11490 from cnoeabs.peaks (6.69, 1.82, 28.90 ppm; 6.50 A increased from 5.48 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 27 + HD3 LYS 36 OK 100 100 100 100 5.7-6.2 9779/2.9=84...(18) QE TYR 70 - HD3 LYS 36 far 0 95 0 - 9.5-13.9 Violated in 0 structures by 0.00 A. Peak 11491 from cnoeabs.peaks (7.12, 4.00, 58.65 ppm; 5.36 A): 1 out of 4 assignments used, quality = 0.55: QD TYR 117 + HA LYS 114 OK 55 81 100 68 4.4-5.4 2.7/9413=35, 2.7/9412=34...(4) QE PHE 45 - HA GLU 122 far 4 89 5 - 5.6-6.7 QD TYR 117 - HA GLU 122 far 0 66 0 - 8.2-9.2 QE PHE 45 - HA LYS 114 far 0 100 0 - 8.3-10.0 Violated in 2 structures by 0.00 A. Peak 11492 from cnoeabs.peaks (1.62, 2.26, 36.00 ppm; 4.23 A): 1 out of 7 assignments used, quality = 0.98: HB2 LEU 87 + HG3 GLU 90 OK 98 99 100 99 3.7-4.0 3.2/9807=43...(24) HB2 LEU 87 - HG2 GLU 90 far 7 70 10 - 2.8-5.6 HG2 ARG 141 - HG3 GLU 142 far 4 35 10 - 3.7-7.2 HG2 ARG 144 - HG3 GLU 142 far 2 31 5 - 4.3-11.8 HG3 ARG 144 - HG3 GLU 142 far 0 44 0 - 4.7-11.5 HD3 LYS 93 - HG2 GLU 90 far 0 41 0 - 6.8-8.8 HD3 LYS 93 - HG3 GLU 90 far 0 65 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 11493 from cnoeabs.peaks (1.76, 2.38, 36.00 ppm; 5.23 A): 3 out of 6 assignments used, quality = 0.98: HG LEU 95 + HB ILE 91 OK 90 97 100 93 5.0-5.4 10082/8968=37...(11) HG LEU 72 + HB ILE 91 OK 65 65 100 100 5.2-5.4 ~3510=64, ~3510=64...(41) HD2 LYS 36 + HG3 GLU 37 OK 53 63 85 100 2.6-6.1 ~10800=82, 2.9/9800=77...(15) HB3 ARG 35 - HG3 GLU 37 far 0 99 0 - 6.6-9.1 HG LEU 39 - HG3 GLU 37 far 0 95 0 - 8.0-8.7 HB3 MET 59 - HB ILE 91 far 0 81 0 - 9.4-10.4 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 4.9-5.3 8535/2.1=80, 8534/3.2=79...(47) HD3 LYS 36 + HG3 GLU 37 OK 90 90 100 100 2.0-5.1 10800/1.8=85...(16) HG LEU 72 + HB ILE 91 OK 75 75 100 100 5.2-5.4 ~3510=63, ~3510=63...(40) HD2 LYS 34 - HG3 GLU 37 poor 19 95 20 - 4.9-8.0 HD3 LYS 34 - HG3 GLU 37 far 9 95 10 - 4.6-8.1 HB3 MET 68 - HB ILE 91 far 0 81 0 - 7.7-8.3 HB3 MET 59 - HB ILE 91 far 0 58 0 - 9.4-10.4 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 1 assignment used, quality = 0.98: HA LYS 36 + HB3 LEU 39 OK 98 98 100 100 4.3-5.1 9811/3.2=96, 6253/3.3=95...(15) 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 2 assignments used, quality = 0.98: HB2 LEU 66 + QD2 LEU 39 OK 98 98 100 99 2.2-2.6 1.8/11497=62, 1888=47...(22) HG3 LYS 36 - QD2 LEU 39 far 0 93 0 - 7.8-8.8 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 3 assignments used, quality = 0.90: HB3 LEU 66 + QD2 LEU 39 OK 90 90 100 100 3.0-3.4 1.8/11496=89...(23) HG2 LYS 36 - QD2 LEU 39 far 0 73 0 - 7.6-8.8 HG2 LYS 24 - QD2 LEU 39 far 0 73 0 - 9.0-11.2 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 3.6-3.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 11499 from cnoeabs.peaks (2.96, 4.16, 62.87 ppm; 5.61 A increased from 4.72 A): 4 out of 4 assignments used, quality = 0.98: HE2 LYS 48 + HB3 SER 44 OK 87 97 95 94 3.0-6.3 10982=41, 1.8/10982=33...(12) HE2 LYS 48 + HB2 SER 44 OK 58 97 65 92 4.3-6.6 10982/1.8=41, ~10982=28...(10) HE3 LYS 48 + HB2 SER 44 OK 48 93 55 93 3.7-7.8 ~10982=36, 10982/1.8=32...(10) HE3 LYS 48 + HB3 SER 44 OK 48 93 55 93 2.9-7.6 1.8/10982=43, 10982=32...(10) Violated in 0 structures by 0.00 A. Peak 11500 from cnoeabs.peaks (2.73, 4.16, 62.87 ppm; 6.80 A): 3 out of 6 assignments used, quality = 0.94: HB3 ASP 40 + HB2 SER 44 OK 62 73 100 84 5.5-6.4 4.4/10730=81...(3) HB3 PHE 43 + HB2 SER 44 OK 62 90 100 68 5.6-6.5 4.5/6353=50, ~4814=15...(4) HB3 PHE 43 + HB3 SER 44 OK 60 90 100 67 5.2-6.7 4.5/6353=48, ~4814=15...(4) HB3 ASP 40 - HB3 SER 44 far 11 73 15 - 5.5-7.5 HB3 MET 46 - HB2 SER 44 far 0 98 0 - 7.8-8.9 HB3 MET 46 - HB3 SER 44 far 0 98 0 - 8.3-9.4 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 3.6-4.1 2.2/11226=72, ~11227=68...(7) HZ PHE 38 - HB2 PHE 45 far 0 96 0 - 8.4-9.1 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 2.9-3.3 2.2/11227=86...(6) QE PHE 38 - HB3 PHE 45 far 0 87 0 - 8.2-9.0 HZ PHE 38 - HB3 PHE 45 far 0 63 0 - 9.5-10.4 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 2.0-3.8 8194=100, 1.8/8193=99...(12) HA TYR 119 - HA MET 46 far 0 99 0 - 6.2-7.6 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 2.6-4.6 8193=99, 1.8/8194=97...(10) HG2 PRO 118 + HA MET 46 OK 66 97 100 68 3.7-5.1 1298/8194=34...(10) HB2 PRO 52 - HA MET 46 far 0 78 0 - 6.0-7.7 HB VAL 53 - HA MET 46 far 0 81 0 - 7.5-8.8 HG2 GLU 122 - HA MET 46 far 0 100 0 - 7.8-10.6 Violated in 0 structures by 0.00 A. Peak 11505 from cnoeabs.peaks (1.61, 3.90, 57.09 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: HG3 ARG 49 + HA MET 46 OK 100 100 100 100 1.9-4.1 9802=91, 1.8/11506=86...(13) HG3 LYS 48 - HA MET 46 far 5 93 5 - 4.4-7.4 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 1.8-2.9 1.8/11505=67...(13) HG LEU 116 - HA MET 46 far 0 65 0 - 9.6-10.5 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 2.0-3.3 971/3.0=90, 10486/3.3=85...(20) HA PHE 45 + HG2 MET 46 OK 86 90 95 100 5.6-6.5 3.6/6388=95, ~8172=69...(8) 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 4 assignments used, quality = 1.00: HA PHE 43 + HG3 MET 46 OK 100 100 100 100 2.2-3.8 971/3.0=95, 10486/3.3=95...(16) HA PHE 45 + HG3 MET 46 OK 71 71 100 100 4.9-5.3 3.1/8172=95, 3.6/1074=94...(8) HA PHE 38 - HG3 MET 46 far 0 73 0 - 9.3-10.2 HA GLU 120 - HG3 MET 46 far 0 57 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 11509 from cnoeabs.peaks (4.16, 2.95, 41.80 ppm; 5.47 A increased from 4.86 A): 4 out of 8 assignments used, quality = 0.98: HB3 SER 44 + HE2 LYS 48 OK 85 100 95 90 3.0-6.3 9815=37, ~10461=25...(12) HB2 SER 44 + HE2 LYS 48 OK 57 100 65 87 4.3-6.6 1.8/9815=30, ~10461=25...(10) HB3 SER 44 + HE3 LYS 48 OK 49 99 55 90 2.9-7.6 9815/1.8=30, ~10461=25...(11) HB2 SER 44 + HE3 LYS 48 OK 39 99 45 88 3.7-7.8 ~10461=25, ~9815=24...(10) HA LYS 76 - HE2 LYS 85 far 15 98 15 - 4.1-8.4 HA LYS 76 - HE3 LYS 85 far 9 94 10 - 4.3-8.4 HA TRP 88 - HE2 LYS 85 far 0 97 0 - 8.1-11.6 HA TRP 88 - HE3 LYS 85 far 0 93 0 - 8.6-11.7 Violated in 0 structures by 0.00 A. Peak 11510 from cnoeabs.peaks (4.27, 2.95, 41.80 ppm; 6.80 A): 2 out of 15 assignments used, quality = 1.00: HB THR 99 + HE2 LYS 93 OK 99 100 100 100 4.5-7.0 ~10116=95, ~9154=84...(5) HB THR 99 + HE3 LYS 93 OK 92 93 100 100 3.8-5.5 2.1/10116=91, ~9154=84...(4) HA ARG 49 - HE3 LYS 48 poor 20 100 20 - 6.7-9.0 HB THR 92 - HE2 LYS 93 far 7 65 10 - 5.7-8.7 HB THR 92 - HE3 LYS 93 far 6 57 10 - 6.0-8.4 HA ARG 49 - HE2 LYS 48 far 5 100 5 - 6.9-9.0 HA ARG 89 - HE3 LYS 93 far 0 66 0 - 7.1-7.9 HA3 GLY 78 - HE2 LYS 85 far 0 98 0 - 7.3-12.0 HA ARG 89 - HE2 LYS 93 far 0 76 0 - 7.6-8.6 HA LEU 95 - HE2 LYS 93 far 0 100 0 - 7.9-10.8 HA3 GLY 78 - HE3 LYS 85 far 0 96 0 - 8.2-11.5 HA LEU 95 - HE3 LYS 93 far 0 94 0 - 9.5-11.5 HA ALA 135 - HE3 LYS 85 far 0 96 0 - 9.5-12.4 HA ALA 135 - HE2 LYS 85 far 0 98 0 - 9.6-12.3 HA2 GLY 50 - HE2 LYS 48 far 0 98 0 - 9.9-11.9 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 = 0.98: HB2 PRO 118 + HD3 ARG 49 OK 98 99 100 99 2.2-4.7 2.3/10983=76...(19) HB3 GLU 122 - HD3 ARG 49 far 0 95 0 - 6.5-8.9 HB3 PRO 52 - HD3 ARG 49 far 0 98 0 - 8.4-11.2 HG2 PRO 52 - HD3 ARG 49 far 0 97 0 - 8.5-11.0 Violated in 1 structures by 0.00 A. Peak 11512 from cnoeabs.peaks (2.16, 3.08, 44.17 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.65: HG3 PRO 118 + HD3 ARG 49 OK 65 65 100 100 2.1-3.8 2.3/11511=100...(18) Violated in 0 structures by 0.00 A. Peak 11513 from cnoeabs.peaks (2.72, 0.96, 19.03 ppm; 6.50 A): 1 out of 6 assignments used, quality = 1.00: HB3 MET 46 + QG2 THR 51 OK 100 100 100 100 1.8-3.2 3.0/10462=94...(6) HB3 TYR 115 - QG2 THR 51 poor 15 60 70 35 5.6-7.9 1085/10700=22...(3) HB3 PHE 43 - QG2 THR 51 far 0 68 0 - 7.0-8.0 HG3 MET 113 - QG2 THR 51 far 0 60 0 - 8.5-9.7 HB3 CYS 121 - QG2 THR 51 far 0 97 0 - 8.8-11.4 HB3 GLU 120 - QG2 THR 51 far 0 99 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 11514 from cnoeabs.peaks (2.11, 1.65, 31.87 ppm; 4.35 A): 1 out of 3 assignments used, quality = 0.83: HG2 GLN 111 + HB2 PRO 57 OK 83 92 100 90 2.0-2.5 11485=85, 11483/10424=33 HB2 GLU 75 - HB VAL 71 far 0 69 0 - 5.3-5.6 HB VAL 73 - HB VAL 71 far 0 70 0 - 6.4-6.6 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 8 assignments used, quality = 1.00: HB2 LEU 64 + HB2 MET 59 OK 99 99 100 100 2.3-5.7 10988/1.8=99...(15) QG1 VAL 63 + HB2 MET 59 OK 87 100 95 92 6.2-8.3 11451/3.9=82...(5) QG2 VAL 63 + HB2 MET 59 OK 77 92 95 88 5.4-7.9 11452/3.9=74...(4) QD1 ILE 101 + HB2 MET 59 OK 68 68 100 100 2.6-4.8 ~10140=71, 10177/4.8=55...(23) QG2 ILE 101 + HB2 MET 59 OK 60 60 100 99 2.9-5.9 8301/3.0=47, ~9181=39...(21) QD2 LEU 29 - HB2 MET 59 far 0 100 0 - 7.5-10.0 HB2 LEU 108 - HB2 MET 59 far 0 89 0 - 7.9-8.6 QG2 ILE 91 - HB2 MET 59 far 0 92 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 11516 from cnoeabs.peaks (6.88, 1.93, 32.69 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.76: HE21 GLN 62 + HB2 GLN 62 OK 76 76 100 100 2.9-4.5 4.6=100 HD2 HIS 14 - HB2 GLN 62 far 9 89 10 - 5.9-13.6 HE21 GLN 25 - HB2 GLN 62 far 5 95 5 - 6.0-9.6 HZ PHE 23 - HB2 GLN 62 far 0 100 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 11517 from cnoeabs.peaks (1.77, 0.92, 42.22 ppm; 5.70 A): 2 out of 4 assignments used, quality = 0.99: HB3 MET 59 + HB2 LEU 64 OK 96 97 100 98 2.8-4.7 4.2/10634=73, ~8374=36...(15) HG2 PRO 57 + HB2 LEU 64 OK 81 90 90 100 4.1-6.0 9879/3.1=96...(26) HG LEU 95 - HB2 LEU 64 far 10 98 10 - 5.7-7.8 HB3 ARG 55 - HB2 LEU 64 far 0 99 0 - 10.0-12.7 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 2.8-3.1 8645=100, 2224/6787=85...(12) 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 3 assignments used, quality = 0.99: HG3 GLU 75 + HA LEU 72 OK 99 99 100 100 2.0-2.1 1.8/8645=100...(15) HG2 GLU 90 - HA LEU 72 far 4 76 5 - 5.4-9.1 HG2 GLU 120 - HA LEU 72 far 0 100 0 - 9.4-11.0 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 2.3-2.5 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 3.5-3.6 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 3.2-4.8 9903/2.1=82...(17) QE PHE 45 - QD2 LEU 66 far 0 78 0 - 7.7-11.0 QD TYR 117 - QD2 LEU 66 far 0 100 0 - 9.1-10.3 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 4 assignments used, quality = 0.93: QD PHE 43 + QD2 LEU 66 OK 81 90 90 99 3.6-5.9 2.2/8394=82, 3.8/8395=61...(14) QD TYR 115 + QD2 LEU 66 OK 63 63 100 100 1.9-4.5 2.2/11522=71...(29) H ASP 30 - QD2 LEU 66 far 0 68 0 - 9.2-10.5 H ARG 109 - QD2 LEU 66 far 0 97 0 - 9.5-10.9 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 - 8.2-9.3 Violated in 20 structures by 3.33 A. Peak 11525 from cnoeabs.peaks (0.98, 3.04, 38.31 ppm; 6.80 A): 6 out of 9 assignments used, quality = 1.00: HB2 LEU 39 + HB2 PHE 67 OK 100 100 100 100 5.1-5.7 ~8118=85, 3.2/8118=76...(16) QD1 LEU 116 + HB2 PHE 67 OK 93 98 100 95 5.5-6.1 ~10222=71, 8412/3.0=43...(5) QD1 LEU 29 + HB2 PHE 67 OK 85 85 100 100 2.3-3.2 ~10536=92, 8442/4.4=91...(16) HG3 ARG 35 + HB2 PHE 67 OK 63 83 100 76 2.9-5.5 ~10802=20, 3.9/11622=20...(10) QD2 LEU 116 + HB2 PHE 67 OK 56 63 100 90 5.4-6.0 8412/3.0=45...(6) HG3 ARG 35 + HB2 TYR 27 OK 20 21 95 99 5.0-7.2 ~8044=85, ~8044=67...(11) QD1 LEU 29 - HB2 TYR 27 poor 13 22 100 58 6.0-6.8 10835/3.9=31...(4) HB2 LEU 39 - HB2 TYR 27 poor 12 31 40 - 6.8-7.6 QD2 LEU 69 - HB2 PHE 67 far 0 60 0 - 7.6-7.9 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 2.2-2.7 8118/1.8=99...(18) QD2 LEU 66 + HB2 PHE 67 OK 95 99 100 96 5.7-5.9 9863/10564=64...(10) QD2 LEU 39 - HB2 TYR 27 poor 15 30 50 - 6.9-7.8 HB3 LEU 116 - HB2 PHE 67 far 0 89 0 - 8.7-9.4 QD2 LEU 66 - HB2 TYR 27 far 0 30 0 - 9.1-9.9 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 97 97 100 100 1.8-2.3 2.1/10536=89...(13) HG3 ARG 35 + HB3 PHE 67 OK 66 97 100 67 3.6-5.8 ~10802=18, ~10903=17...(11) HG3 ARG 35 + HB3 TYR 27 OK 30 30 100 100 4.2-6.8 ~8044=82, 8045/3.0=68...(14) QD1 LEU 29 - HB3 TYR 27 poor 15 30 50 - 6.4-7.1 QG2 VAL 63 - HB3 PHE 67 far 0 73 0 - 7.2-7.7 QG2 ILE 91 - HB3 PHE 67 far 0 73 0 - 8.1-8.4 HB2 LEU 108 - HB2 PHE 106 far 0 53 0 - 8.7-9.0 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 2.8-3.1 9911/3.0=99...(16) QD PHE 38 - HB2 TYR 27 far 0 31 0 - 9.3-10.2 QD PHE 23 - HB2 PHE 67 far 0 65 0 - 9.3-10.5 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 = 1.00: HB2 ASP 65 + HB2 MET 68 OK 100 100 100 100 3.5-5.1 11481/1.8=88, ~11480=68...(11) Violated in 0 structures by 0.00 A. Peak 11530 from cnoeabs.peaks (3.05, 1.66, 30.27 ppm; 6.47 A): 2 out of 3 assignments used, quality = 1.00: HB3 ASP 65 + HB2 MET 68 OK 100 100 100 100 3.7-4.8 1.8/11529=100...(13) HB3 ASP 30 + HB2 MET 68 OK 54 81 80 84 5.5-7.0 8450/1965=67...(3) HB2 PHE 67 - HB2 MET 68 far 0 100 0 - 7.1-7.2 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 3.7-4.5 9779/2.9=87, 9915/1.8=85...(10) QG2 ILE 91 - HG3 MET 68 far 0 57 0 - 6.6-6.8 HG3 ARG 35 - HG3 MET 68 far 0 100 0 - 7.1-9.5 QG2 VAL 63 - HG3 MET 68 far 0 57 0 - 7.7-8.3 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 = 0.97: QG2 ILE 91 + HA LEU 69 OK 97 100 100 97 2.0-2.4 8975=53, 9894/2037=51...(11) HB2 LEU 108 - HA LEU 69 far 0 99 0 - 5.7-6.1 HB2 LEU 64 - HA LEU 69 far 0 100 0 - 7.1-8.3 QD2 LEU 29 - HA LEU 69 far 0 99 0 - 7.6-8.1 QG1 VAL 53 - HA LYS 114 far 0 62 0 - 8.0-8.9 QG2 VAL 63 - HA LEU 69 far 0 100 0 - 8.9-9.3 QG2 VAL 80 - HA GLU 122 far 0 61 0 - 9.7-10.5 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; 5.77 A increased from 4.62 A): 1 out of 4 assignments used, quality = 1.00: HA TYR 112 + QD1 LEU 69 OK 100 100 100 100 5.2-5.7 3.7/8457=89...(16) HA LEU 29 - QD1 LEU 69 far 0 60 0 - 8.9-9.7 HD3 PRO 98 - QD1 LEU 69 far 0 92 0 - 8.9-9.5 HA LYS 86 - QD1 LEU 69 far 0 83 0 - 9.5-10.2 Violated in 0 structures by 0.00 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 3.5-3.7 3.2/6754=82, 6771=80...(8) H ARG 124 - HA TYR 70 far 0 65 0 - 9.0-9.7 H GLY 125 - HA TYR 70 far 0 97 0 - 9.3-12.0 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 3.1-4.4 8492/3.0=78...(8) H LYS 76 - HB2 TYR 70 far 0 97 0 - 8.8-9.6 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 82 83 100 99 2.5-4.0 9400/9376=90...(5) QE PHE 38 + HB2 TYR 70 OK 67 68 100 98 3.0-3.9 8396/1931=47...(11) QE TYR 119 - HB2 TYR 70 far 0 100 0 - 6.3-7.6 Violated in 0 structures by 0.00 A. Peak 11541 from cnoeabs.peaks (6.22, 2.73, 38.83 ppm; 6.03 A): 2 out of 4 assignments used, quality = 0.99: HZ PHE 38 + HB3 TYR 70 OK 96 100 100 96 2.3-3.2 4740/9374=60...(9) HZ PHE 38 + HB2 PHE 38 OK 73 73 100 100 5.8-5.8 5.8=100 QE TYR 119 - HB2 PHE 38 poor 20 52 80 48 5.1-6.9 5561/2.6=29, 5564/4.5=25 QE TYR 119 - HB3 TYR 70 far 4 81 5 - 6.3-7.5 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 99 100 100 99 5.9-6.6 8524/8504=88...(6) QD PHE 67 + HB2 PHE 38 OK 73 73 100 100 2.0-3.8 8107/3.2=98, ~8109=87...(10) H LYS 76 - HB3 TYR 70 far 0 68 0 - 9.5-9.9 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 98 100 100 98 5.1-6.1 9868/1932=59, 5557=48...(11) QD PHE 38 + HB2 PHE 38 OK 73 73 100 100 2.3-2.4 2.6=100 QD TYR 112 + HB3 TYR 70 OK 57 57 100 100 4.6-5.1 ~11539=83, ~8492=78...(9) 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 2.1-2.5 2.9/10085=99...(24) HB THR 74 - HB2 LEU 72 far 0 85 0 - 8.3-8.4 HA LEU 108 - HB2 LEU 72 far 0 71 0 - 9.9-10.4 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 4.6-5.0 2987/8990=81...(20) HB THR 74 - HA LEU 72 far 0 76 0 - 6.7-6.8 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 4.0-4.8 9258/3.1=99, ~9053=85...(14) HA LEU 69 + HB3 LEU 72 OK 81 81 100 100 3.2-3.5 8992/8534=72, 2009=72...(12) HA GLU 75 - HB3 LEU 72 far 0 100 0 - 7.8-7.9 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 = 0.78: HA ILE 91 + HB3 LEU 72 OK 71 71 100 100 2.6-3.2 3.2/8535=95, 4.2/8534=93...(27) HA THR 92 + HB3 LEU 72 OK 26 76 100 34 6.5-6.7 4.9/8963=16, 9075/2130=8...(4) 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 3.9-4.1 8426/8424=100...(18) QG2 VAL 71 + QD2 LEU 95 OK 42 42 100 99 5.3-5.5 8435/8427=82...(6) Violated in 0 structures by 0.00 A. Peak 11549 from cnoeabs.peaks (0.23, 0.76, 26.47 ppm; 5.87 A increased from 5.52 A): 1 out of 2 assignments used, quality = 0.96: QG2 VAL 71 + QD1 LEU 72 OK 96 96 100 100 5.5-5.7 10999/2.1=100...(17) QG2 VAL 71 - QD1 LEU 108 far 0 81 0 - 9.7-10.0 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 3.2-3.5 10301/2.3=86...(13) QD TYR 70 - HB2 GLU 75 far 0 34 0 - 6.8-7.6 QD TYR 70 - HG3 PRO 118 far 0 57 0 - 9.2-11.6 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 3.5-3.9 7466=100, 7465/1.8=99...(9) 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 3 assignments used, quality = 1.00: HD3 ARG 49 + HG2 PRO 118 OK 100 100 100 100 2.9-3.9 10983/1.8=100...(21) HA TYR 119 + HG2 PRO 118 OK 100 100 100 100 4.1-4.3 2.8/7465=98, ~7466=85...(10) HB2 TYR 27 + HB3 GLN 25 OK 30 47 100 63 6.3-7.0 290/4.6=28, 11367/2.9=24...(5) Violated in 0 structures by 0.00 A. Peak 11553 from cnoeabs.peaks (2.29, 1.16, 24.82 ppm; 5.67 A): 1 out of 6 assignments used, quality = 1.00: HG3 GLU 75 + HG2 LYS 76 OK 100 100 100 100 3.5-3.7 9970/3.0=95...(18) HG2 GLU 90 - HG2 LYS 76 poor 18 92 20 - 4.7-6.7 HG3 GLU 81 - HG2 LYS 76 far 0 100 0 - 8.2-8.9 HG2 GLN 62 - QD1 LEU 26 far 0 57 0 - 8.2-10.8 HG3 GLN 62 - QD1 LEU 26 far 0 57 0 - 8.4-9.3 HG2 GLU 120 - HG2 LYS 76 far 0 97 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 11554 from cnoeabs.peaks (2.14, 1.16, 24.82 ppm; 5.30 A): 2 out of 6 assignments used, quality = 0.89: HB2 GLU 75 + HG2 LYS 76 OK 78 78 100 100 4.7-5.0 1.8/8636=78, 4.4/6814=77...(16) HG LEU 29 + QD1 LEU 26 OK 49 49 100 100 4.1-5.2 2.1/8075=98...(16) HB2 GLN 25 - QD1 LEU 26 poor 11 37 30 - 5.2-6.9 HB VAL 73 - HG2 LYS 76 far 0 73 0 - 5.8-6.5 HG2 GLU 81 - HG2 LYS 76 far 0 100 0 - 6.9-7.4 HG2 GLN 111 - QD1 LEU 26 far 0 49 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 11555 from cnoeabs.peaks (1.98, 1.16, 24.82 ppm; 4.97 A increased from 4.42 A): 3 out of 7 assignments used, quality = 0.95: HB3 GLU 75 + HG2 LYS 76 OK 85 100 85 100 5.1-5.4 1.8/8629=77, 8636=75...(17) HB3 GLU 90 + HG2 LYS 76 OK 43 60 90 80 4.8-6.4 3.0/10972=41...(6) HB ILE 56 + QD1 LEU 26 OK 40 40 100 100 4.4-5.0 ~10911=59, ~10595=57...(24) HB VAL 63 - QD1 LEU 26 far 2 49 5 - 5.0-6.1 HB2 GLN 111 - QD1 LEU 26 far 0 40 0 - 8.3-9.5 QE MET 59 - QD1 LEU 26 far 0 50 0 - 8.6-10.1 HB2 LYS 34 - QD1 LEU 26 far 0 50 0 - 9.8-11.1 Violated in 0 structures by 0.00 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 3.9-4.1 ~9970=84, 8646/2285=81...(17) 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 3.9-4.2 2.1/8738=93, ~10979=53...(15) HB2 ARG 109 - QD2 LEU 79 far 0 100 0 - 5.0-5.8 HB VAL 82 - QD2 LEU 79 far 0 98 0 - 5.9-6.0 HG LEU 116 - QD2 LEU 79 far 0 78 0 - 6.4-7.0 HD2 LYS 114 - QD2 LEU 79 far 0 65 0 - 8.0-9.1 HB2 LEU 69 - QD2 LEU 79 far 0 100 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 11558 from cnoeabs.peaks (1.39, 0.78, 22.56 ppm; 3.64 A increased from 3.24 A): 2 out of 16 assignments used, quality = 0.97: HB2 LEU 69 + QD2 LEU 95 OK 90 90 100 100 3.1-3.6 9073/2.1=59, 3.0/8733=53...(23) HB VAL 82 + QD1 LEU 79 OK 70 73 100 95 3.4-3.6 2.1/9982=58, 2.1/8616=48...(12) HB2 ARG 109 - QD1 LEU 79 far 5 92 5 - 3.3-4.8 HG LEU 132 - QD1 LEU 79 far 0 87 0 - 5.5-5.9 HG LEU 116 - QD1 LEU 79 far 0 99 0 - 6.5-7.4 HB2 LEU 69 - QD1 LEU 79 far 0 96 0 - 7.2-7.6 HB VAL 82 - QG2 THR 74 far 0 58 0 - 7.2-7.5 HG LEU 116 - QG2 THR 74 far 0 85 0 - 7.3-7.9 HG3 LYS 93 - QD2 LEU 95 far 0 78 0 - 7.4-7.8 HB2 LEU 69 - QG2 THR 74 far 0 80 0 - 7.5-7.7 HG LEU 116 - QD2 LEU 95 far 0 94 0 - 7.7-8.4 HB VAL 82 - QD2 LEU 126 far 0 34 0 - 8.0-8.8 HD2 LYS 114 - QD1 LEU 79 far 0 96 0 - 8.6-9.6 HB VAL 82 - QD2 LEU 95 far 0 67 0 - 9.1-9.5 HB2 ARG 35 - QD2 LEU 95 far 0 93 0 - 9.6-10.6 HG2 LYS 86 - QD1 LEU 79 far 0 100 0 - 9.7-10.5 Violated in 0 structures by 0.00 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 2.0-3.0 2.2/8717=100, ~8719=98...(12) H LYS 76 - QD2 LEU 79 far 0 89 0 - 9.4-9.7 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): 1 out of 2 assignments used, quality = 1.00: HD22 ASN 139 + HD3 LYS 86 OK 100 100 100 100 2.9-6.0 ~9731=96, 11562/1.8=76...(8) H ILE 83 - HD3 LYS 86 poor 14 100 25 55 6.5-7.6 ~10012=28, ~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 = 0.99: HD22 ASN 139 + HD2 LYS 86 OK 98 99 100 99 2.3-4.8 8838/8853=70...(9) H ILE 83 + HD2 LYS 86 OK 26 97 70 38 5.9-6.1 ~10012=20, ~2531=15, 11561/1.8=7 Violated in 0 structures by 0.00 A. Peak 11563 from cnoeabs.peaks (8.13, 1.70, 29.40 ppm; 5.42 A increased from 5.10 A): 1 out of 2 assignments used, quality = 0.99: H LEU 87 + HD2 LYS 86 OK 99 99 100 100 4.5-5.3 6991/2726=88...(7) H SER 138 - HD2 LYS 86 far 0 85 0 - 7.6-8.5 Violated in 0 structures by 0.00 A. Peak 11564 from cnoeabs.peaks (8.12, 1.80, 29.40 ppm; 6.19 A increased from 5.82 A): 1 out of 3 assignments used, quality = 1.00: H LEU 87 + HD3 LYS 86 OK 100 100 100 100 5.2-6.0 6991/2737=98...(6) H SER 138 - HD3 LYS 86 far 0 78 0 - 8.1-9.6 H THR 107 - HD3 LYS 86 far 0 60 0 - 10.0-13.4 Violated in 0 structures by 0.00 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 2.8-4.6 1.7/11562=78...(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 5 assignments used, quality = 0.93: HG LEU 87 + QG2 VAL 82 OK 93 93 100 100 3.3-3.9 2.1/8882=78, ~8810=43...(37) HG LEU 79 - QG2 VAL 82 far 0 81 0 - 5.7-6.0 HG12 ILE 83 - QG2 VAL 82 far 0 87 0 - 5.9-6.3 QB ALA 104 - QG2 VAL 82 far 0 99 0 - 8.5-8.8 HB2 LEU 132 - QG2 VAL 82 far 0 68 0 - 8.9-9.1 Violated in 2 structures by 0.02 A. Peak 11567 from cnoeabs.peaks (1.75, 0.42, 24.59 ppm; 3.82 A): 1 out of 6 assignments used, quality = 0.85: HB3 GLU 81 + QG2 VAL 82 OK 85 85 100 100 2.9-3.3 4.6/6896=45...(20) HB2 GLU 81 - QG2 VAL 82 far 0 99 0 - 4.2-4.5 HB ILE 83 - QG2 VAL 82 far 0 99 0 - 5.9-6.1 HB3 ARG 109 - QG2 VAL 82 far 0 73 0 - 6.8-8.4 HG3 ARG 89 - QG2 VAL 82 far 0 81 0 - 7.6-9.6 HG LEU 95 - QG2 VAL 82 far 0 95 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 11568 from cnoeabs.peaks (1.53, 0.42, 24.59 ppm; 3.35 A): 1 out of 5 assignments used, quality = 1.00: HG3 LYS 76 + QG2 VAL 82 OK 100 100 100 100 2.5-2.8 1.8/8800=65, 3.0/8801=51...(22) HG3 LYS 85 - QG2 VAL 82 far 0 98 0 - 4.1-4.3 HD2 LYS 76 - QG2 VAL 82 far 0 100 0 - 4.7-5.0 HB3 LEU 79 - QG2 VAL 82 far 0 81 0 - 5.7-5.9 QB ALA 135 - QG2 VAL 82 far 0 99 0 - 6.4-6.6 Violated in 0 structures by 0.00 A. Peak 11569 from cnoeabs.peaks (2.27, 1.57, 28.74 ppm; 4.79 A): 2 out of 12 assignments used, quality = 0.99: HG3 GLU 81 + HD3 LYS 85 OK 93 93 100 100 2.8-5.0 8786/1.8=84, ~8779=58...(27) HG3 GLU 81 + HD2 LYS 85 OK 86 86 100 100 2.8-4.7 8786=59, ~8779=58...(24) HG2 GLN 62 - HD3 LYS 61 far 0 48 0 - 5.4-10.6 HG2 GLN 62 - HD2 LYS 61 far 0 48 0 - 5.5-9.6 HG3 GLU 90 - HD3 LYS 85 far 0 90 0 - 6.9-8.9 HG3 GLN 62 - HD3 LYS 61 far 0 45 0 - 7.0-10.3 HG3 GLN 62 - HD2 LYS 61 far 0 45 0 - 7.1-9.6 HG3 GLU 90 - HD2 LYS 85 far 0 83 0 - 7.2-9.5 HG2 GLU 90 - HD3 LYS 85 far 0 100 0 - 7.6-10.5 HG2 GLU 90 - HD2 LYS 85 far 0 96 0 - 7.8-10.2 HG3 GLU 75 - HD2 LYS 85 far 0 83 0 - 9.9-12.6 HG3 GLU 75 - HD3 LYS 85 far 0 90 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 11570 from cnoeabs.peaks (2.14, 1.57, 28.74 ppm; 4.40 A): 2 out of 2 assignments used, quality = 0.97: HG2 GLU 81 + HD2 LYS 85 OK 90 100 90 100 2.9-4.9 1.8/8786=75, 8779/3.0=74...(19) HG2 GLU 81 + HD3 LYS 85 OK 72 96 75 100 2.9-5.2 8779/3.0=74, ~8786=62...(23) 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 6 assignments used, quality = 1.00: QG2 VAL 73 + HB2 TRP 88 OK 96 97 100 100 6.0-6.2 8596/10637=71...(8) QD1 LEU 108 + HB2 TRP 88 OK 83 83 100 100 1.8-2.1 8932/3.0=100...(13) QD1 LEU 79 + HB2 TRP 88 OK 45 92 50 98 6.9-7.2 8720/6.5=69, 9935/6.4=61...(6) QD2 LEU 95 - HB2 TRP 88 far 0 97 0 - 7.4-8.0 QD1 LEU 72 - HB2 TRP 88 far 0 98 0 - 8.6-9.0 QD2 LEU 72 - HB2 TRP 88 far 0 100 0 - 9.2-9.7 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: QD2 LEU 87 + HB3 TRP 88 OK 100 100 100 100 4.5-6.6 7014/7017=98...(6) QD1 LEU 87 + HB3 TRP 88 OK 94 100 100 95 6.9-7.1 2809/6998=67, ~8904=48...(6) QD2 LEU 108 + HB3 TRP 88 OK 68 68 100 100 5.8-6.1 ~8932=90, ~10168=81...(9) 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 = 0.92: QD PHE 106 + HD1 TRP 88 OK 92 100 100 92 5.9-6.7 10209/9210=87, 3.7/4747=34 Violated in 0 structures by 0.00 A. Peak 11574 from cnoeabs.peaks (0.89, 1.65, 27.04 ppm; 4.02 A): 1 out of 4 assignments used, quality = 0.95: QG2 ILE 136 + HG2 ARG 140 OK 95 96 100 99 2.3-3.9 11575/1.8=62...(14) QD1 LEU 97 - HG2 ARG 89 far 0 70 0 - 8.2-9.8 QD1 ILE 101 - HG2 ARG 89 far 0 76 0 - 8.4-9.7 QG2 ILE 101 - HG2 ARG 89 far 0 73 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 11575 from cnoeabs.peaks (0.89, 1.74, 27.04 ppm; 4.51 A increased from 3.80 A): 1 out of 4 assignments used, quality = 0.99: QG2 ILE 136 + HG3 ARG 140 OK 99 99 100 100 2.1-4.3 11574/1.8=88...(11) QD1 ILE 101 - HG3 ARG 89 far 0 68 0 - 7.0-9.4 QD1 LEU 97 - HG3 ARG 89 far 0 65 0 - 7.1-9.4 QG2 ILE 101 - HG3 ARG 89 far 0 66 0 - 7.8-11.5 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 14 assignments used, quality = 1.00: H ARG 144 + HD2 ARG 144 OK 81 86 95 100 3.4-5.4 ~4881=63, ~4880=63...(22) H ARG 144 + HD3 ARG 144 OK 80 89 90 100 2.7-6.1 3.0/4881=87, 7878/4.0=61...(20) H ARG 145 + HD3 ARG 144 OK 74 99 75 100 2.3-6.6 7887/4881=88...(8) H ARG 145 + HD2 ARG 144 OK 54 98 55 100 3.0-6.1 7888/4.0=86, 7889/4.0=73...(8) H ARG 140 - HD3 ARG 141 far 3 51 5 - 4.5-7.9 H ILE 58 - HD2 ARG 55 far 0 64 0 - 5.6-10.1 H ILE 58 - HD3 ARG 55 far 0 71 0 - 5.7-10.1 H ARG 140 - HD2 ARG 141 far 0 63 0 - 5.8-8.4 H ARG 140 - HD2 ARG 144 far 0 80 0 - 6.6-13.8 H ARG 144 - HD2 ARG 141 far 0 69 0 - 7.0-11.4 H ARG 144 - HD3 ARG 141 far 0 55 0 - 7.1-10.4 H ARG 140 - HD3 ARG 144 far 0 83 0 - 7.6-13.5 H ARG 145 - HD2 ARG 141 far 0 82 0 - 7.7-15.3 H ARG 145 - HD3 ARG 141 far 0 68 0 - 8.8-13.9 Violated in 0 structures by 0.00 A. Peak 11577 from cnoeabs.peaks (1.90, 0.93, 18.02 ppm; 4.22 A increased from 3.97 A): 1 out of 9 assignments used, quality = 0.99: HB3 LEU 69 + QG2 ILE 91 OK 99 99 100 100 3.9-4.3 3.2/9894=82...(14) QE MET 68 - QG2 ILE 91 far 0 98 0 - 4.8-5.0 HB3 LYS 93 - QG2 ILE 91 far 0 99 0 - 6.8-6.9 HG13 ILE 83 - QG2 ILE 91 far 0 90 0 - 7.0-7.7 HB3 GLN 111 - QG2 ILE 91 far 0 100 0 - 7.9-8.4 HB3 ARG 89 - QG2 ILE 91 far 0 100 0 - 8.0-8.2 HB2 MET 59 - QG2 ILE 91 far 0 81 0 - 8.2-9.3 HB ILE 101 - QG2 ILE 91 far 0 100 0 - 9.4-9.8 HB2 LYS 86 - QG2 ILE 91 far 0 87 0 - 9.5-10.7 Violated in 2 structures by 0.01 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 0 40 0 - 6.1-11.1 HA SER 100 - QG2 THR 92 far 0 78 0 - 6.3-7.8 HA ILE 56 - QG2 THR 18 far 0 33 0 - 8.0-16.2 HA ASP 65 - QG2 THR 92 far 0 60 0 - 8.7-9.0 HA TYR 70 - QG2 THR 92 far 0 100 0 - 9.6-9.9 Violated in 20 structures by 2.54 A. Peak 11579 from cnoeabs.peaks (7.67, 1.70, 42.25 ppm; 6.02 A): 1 out of 2 assignments used, quality = 0.90: H LEU 97 + HB3 LEU 95 OK 90 90 100 100 2.6-3.2 7135/4.6=83, 9098/3.9=79...(13) H LEU 66 - HB3 LEU 95 far 0 60 0 - 7.4-7.6 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 2.5-3.3 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 3.9-4.4 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 = 0.98: HG3 GLU 120 + HB2 LEU 126 OK 94 96 100 99 4.7-6.0 9494/4300=55...(11) HG2 GLU 120 + HB2 LEU 126 OK 62 63 100 98 5.1-6.8 ~10252=64, ~9494=51...(10) HG3 GLU 120 - HB3 LEU 79 lone 5 42 100 12 4.9-6.1 11605=5, 9494/2378=3 HG2 GLU 120 - HB3 LEU 79 lone 3 24 100 11 3.5-6.1 1.8/11605=5, 11605=3 Violated in 0 structures by 0.00 A. Peak 11583 from cnoeabs.peaks (8.48, 1.59, 41.06 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.99: H VAL 80 + HB2 LEU 79 OK 99 99 100 100 3.7-3.8 4.1=100 H LEU 108 - HB2 LEU 97 far 0 39 0 - 7.7-8.6 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 2.5-2.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 11585 from cnoeabs.peaks (1.35, 0.88, 26.03 ppm; 4.24 A increased from 3.77 A): 1 out of 1 assignment used, quality = 0.98: QB ALA 60 + QD1 LEU 97 OK 98 99 100 100 3.6-4.2 11586/2.1=90...(17) Violated in 0 structures by 0.00 A. Peak 11586 from cnoeabs.peaks (1.35, 0.85, 22.50 ppm; 3.41 A increased from 3.03 A): 1 out of 4 assignments used, quality = 0.93: QB ALA 60 + QD2 LEU 97 OK 93 99 100 95 2.9-3.3 11585/2.1=47...(13) QB ALA 60 - QD1 LEU 64 far 0 79 0 - 6.0-7.0 HB3 LEU 39 - QD1 LEU 64 far 0 43 0 - 9.1-10.4 HB VAL 82 - QD1 LEU 64 far 0 53 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 11587 from cnoeabs.peaks (9.20, 2.00, 27.32 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: H TYR 112 + HB2 GLN 111 OK 100 100 100 100 2.3-3.1 4.6=100 H ASP 65 - HB2 GLN 111 far 0 100 0 - 7.8-8.8 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 3.5-4.9 3.5/9254=89...(8) 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 2 assignments used, quality = 0.87: HE21 GLN 111 + QG2 THR 107 OK 87 87 100 100 2.0-4.4 3.5/9254=98...(6) HZ PHE 23 - QG2 THR 107 far 0 95 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 11591 from cnoeabs.peaks (3.95, 1.58, 26.88 ppm; 5.10 A increased from 4.80 A): 1 out of 13 assignments used, quality = 0.99: HA PHE 106 + HG3 ARG 109 OK 99 100 100 100 4.4-5.0 3539/2.8=77, 3428/2.8=65...(10) HA3 GLY 143 - HG2 ARG 145 far 3 68 5 - 5.3-10.7 HA2 GLY 143 - HG2 ARG 145 far 3 66 5 - 3.9-10.9 HA2 GLY 143 - HG3 ARG 145 far 3 61 5 - 5.1-10.7 HA PHE 106 - HG2 ARG 109 far 0 72 0 - 5.7-6.0 HB3 SER 103 - HG2 ARG 145 far 0 83 0 - 5.8-25.2 HA3 GLY 143 - HG3 ARG 145 far 0 63 0 - 6.3-10.6 HB3 SER 103 - HG3 ARG 145 far 0 78 0 - 7.3-24.2 HA LYS 86 - HG3 ARG 109 far 0 81 0 - 7.5-9.1 HA GLU 75 - HG3 ARG 124 far 0 46 0 - 7.9-9.2 HA LYS 86 - HG2 ARG 109 far 0 52 0 - 8.2-9.8 HA3 GLY 143 - HG3 ARG 109 far 0 85 0 - 9.7-16.7 HB3 SER 103 - HG3 ARG 109 far 0 98 0 - 9.8-11.8 Violated in 0 structures by 0.00 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 2.2-3.0 2.1/11023=98...(12) QD2 LEU 66 - HB2 GLN 111 far 12 83 15 - 5.4-7.0 QD2 LEU 79 - HB2 GLN 111 far 0 60 0 - 7.0-7.6 QD1 ILE 83 - HB2 GLN 111 far 0 68 0 - 8.4-9.0 QD2 LEU 39 - HB2 GLN 111 far 0 85 0 - 9.1-10.3 QD2 LEU 66 - HG3 PRO 52 far 0 81 0 - 9.4-12.9 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 3.3-4.1 4.6=100 H ASP 65 - HB3 GLN 111 far 0 96 0 - 7.6-8.8 H TYR 112 - HG13 ILE 83 far 0 51 0 - 8.0-8.8 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 3.1-6.1 3853/10245=95...(9) HB3 MET 46 - HA TYR 112 far 0 63 0 - 9.6-10.7 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 2 assignments used, quality = 0.99: QD TYR 117 + HG2 MET 113 OK 99 99 100 100 2.3-3.1 8716/9326=97...(11) QE TYR 115 - HG2 MET 113 far 0 99 0 - 8.7-9.1 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 3 assignments used, quality = 1.00: QD TYR 117 + HG3 MET 113 OK 100 100 100 100 2.7-4.0 9310/3727=95...(9) QE TYR 115 - HG3 MET 113 far 0 87 0 - 9.6-9.8 QE PHE 45 - HG3 MET 113 far 0 85 0 - 10.0-10.8 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 63 100 100 4.6-4.9 4.5/8813=70...(12) HD1 TRP 88 - QG2 VAL 82 far 0 85 0 - 5.9-6.4 H TYR 70 - QG2 VAL 82 far 0 96 0 - 7.8-8.0 Violated in 0 structures by 0.00 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 2.9-4.2 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 far 0 63 0 - 9.1-9.8 HB2 SER 127 - HB3 TYR 117 far 0 60 0 - 9.7-11.8 Violated in 20 structures by 2.07 A. Peak 11601 from cnoeabs.peaks (4.08, 3.22, 37.52 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.93: HD3 PRO 118 + HB3 TYR 117 OK 93 93 100 100 3.2-3.4 4.5=100 HB THR 110 - HB3 TYR 117 far 0 63 0 - 9.0-9.5 HA LEU 132 - HB3 TYR 117 far 0 100 0 - 9.4-9.9 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 2.2-4.1 4.6=100 H LEU 72 - HB3 GLU 120 far 0 97 0 - 9.1-11.4 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 2.8-3.8 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 10 assignments used, quality = 0.99: HB3 LEU 126 + HG2 GLU 120 OK 90 97 95 97 4.6-6.6 ~10252=49, 3.1/9494=48...(10) HB3 LYS 76 + HG3 GLU 75 OK 78 78 100 100 5.4-5.6 6813/6810=82, ~8646=77...(22) HB3 LEU 126 + HG3 GLU 120 OK 63 68 95 98 3.8-6.2 3.0/10252=60...(11) HG LEU 69 - HG2 GLU 120 far 0 98 0 - 8.2-9.5 HB2 LYS 93 - HG3 GLU 75 far 0 77 0 - 8.5-9.7 HB3 LYS 76 - HG2 GLU 120 far 0 99 0 - 8.5-9.3 HB3 MET 68 - HG3 GLU 75 far 0 46 0 - 9.5-9.9 HB3 LYS 76 - HG3 GLU 120 far 0 71 0 - 9.5-10.2 HG LEU 69 - HG3 GLU 75 far 0 76 0 - 9.7-9.9 HG LEU 69 - HG3 GLU 120 far 0 69 0 - 10.0-10.9 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 7 assignments used, quality = 1.00: HB2 LEU 126 + HG3 GLU 120 OK 100 100 100 100 4.7-6.0 3.0/10252=69...(11) HG3 ARG 124 + HG3 GLU 120 OK 73 97 100 75 4.3-6.0 10676/9494=51...(8) HB2 LEU 126 + HG2 GLU 120 OK 72 73 100 99 5.1-6.8 ~10252=64, ~9494=51...(11) HG3 ARG 124 + HG2 GLU 120 OK 47 67 95 74 4.5-7.1 10676/9494=41, ~4854=23...(8) HB3 LEU 79 - HG3 GLU 120 lone 17 90 100 19 4.9-6.1 2378/9494=12, 11582=3 HB3 LEU 79 - HG2 GLU 120 lone 10 60 100 16 3.5-6.1 2378/9494=10...(3) HG2 ARG 109 - HG2 GLU 120 far 0 73 0 - 9.2-11.5 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 4.4-6.2 1.8/11034=93...(25) QD2 LEU 42 - HB3 GLU 122 far 0 83 0 - 8.9-9.8 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 3.3-4.0 2.2/9434=96, ~9464=85...(7) Violated in 0 structures by 0.00 A. Peak 11608 from cnoeabs.peaks (2.12, 0.76, 22.25 ppm; 4.57 A increased from 4.31 A): 1 out of 6 assignments used, quality = 1.00: HB2 GLU 75 + QD2 LEU 72 OK 100 100 100 100 4.4-4.6 8630/2.1=86...(20) HB VAL 73 - QD2 LEU 72 far 0 100 0 - 6.1-6.2 HB VAL 73 - QD2 LEU 95 far 0 45 0 - 6.2-6.7 HB2 GLU 75 - QD2 LEU 95 far 0 44 0 - 7.9-8.2 HG2 GLN 111 - QD2 LEU 95 far 0 40 0 - 8.7-9.5 HB3 GLN 25 - QD2 LEU 95 far 0 30 0 - 9.2-10.5 Violated in 1 structures by 0.00 A. Peak 11609 from cnoeabs.peaks (1.97, 0.76, 22.25 ppm; 4.06 A): 0 out of 7 assignments used, quality = 0.00: HB3 GLU 75 - QD2 LEU 72 far 0 100 0 - 5.3-5.6 QE MET 59 - QD2 LEU 95 far 0 37 0 - 5.4-7.3 HB2 GLN 111 - QD2 LEU 95 far 0 28 0 - 7.6-8.5 QE MET 59 - QD2 LEU 72 far 0 92 0 - 8.5-10.2 HB3 GLU 75 - QD2 LEU 95 far 0 45 0 - 9.1-9.4 HB VAL 63 - QD2 LEU 95 far 0 36 0 - 9.5-10.0 HB2 LYS 34 - QD2 LEU 72 far 0 97 0 - 9.6-10.4 Violated in 20 structures by 0.91 A. Peak 11610 from cnoeabs.peaks (3.07, 4.08, 57.69 ppm; 6.80 A): 3 out of 6 assignments used, quality = 0.93: HB2 TYR 27 + HA LEU 26 OK 65 66 100 99 5.5-5.7 6096/3.6=91, 290/2.9=40...(11) HE3 LYS 34 + HA LYS 34 OK 58 58 100 100 5.4-6.0 6.2=100 HE2 LYS 34 + HA LYS 34 OK 51 51 100 100 5.5-5.9 6.2=100 HB3 ASP 30 - HA LEU 26 far 0 75 0 - 7.7-9.6 HA2 GLY 78 - HA LEU 132 far 0 99 0 - 8.1-9.4 HB3 ASP 30 - HA LYS 34 far 0 68 0 - 9.3-10.8 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 1 assignment used, quality = 1.00: HG12 ILE 136 + QB ALA 135 OK 100 100 100 100 3.6-3.9 2.1/9689=93...(14) 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 = 0.98: HD2 PRO 57 + QG1 VAL 53 OK 88 99 100 90 4.4-5.3 3.8/11305=74...(5) HD3 PRO 57 + QG1 VAL 53 OK 83 97 100 86 4.3-5.5 3.8/11305=74...(5) HD2 PRO 57 - QG1 VAL 63 far 0 62 0 - 6.6-7.0 HD3 PRO 57 - QG1 VAL 63 far 0 59 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 11614 from cnoeabs.peaks (1.64, 4.00, 62.89 ppm; 6.80 A): 2 out of 9 assignments used, quality = 0.68: HG2 ARG 140 + HB3 SER 138 OK 59 89 100 66 6.0-6.9 7764/10475=37...(4) HG2 ARG 140 + HB2 SER 138 OK 24 89 65 41 6.4-7.3 7826/9751=36, 10346/9720=5 HG3 ARG 144 - HB2 SER 103 far 0 34 0 - 7.5-19.5 HG13 ILE 136 - HB3 SER 138 far 0 90 0 - 8.0-8.5 HD3 LYS 93 - HB3 SER 100 far 0 71 0 - 8.1-9.9 HG13 ILE 136 - HB2 SER 138 far 0 90 0 - 9.0-9.6 HG2 ARG 140 - HB2 SER 103 far 0 39 0 - 9.4-13.5 HG2 ARG 89 - HB3 SER 100 far 0 44 0 - 9.5-12.5 HB2 PRO 57 - HB2 SER 103 far 0 45 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 11615 from cnoeabs.peaks (4.36, 4.22, 58.90 ppm; 3.92 A increased from 3.69 A): 1 out of 1 assignment used, quality = 0.80: HA ASN 96 + HA LYS 93 OK 80 83 100 97 3.4-4.1 9085=74, 3.0/11692=69...(8) Violated in 1 structures by 0.01 A. Peak 11616 from cnoeabs.peaks (0.90, 4.08, 57.69 ppm; 3.26 A): 2 out of 10 assignments used, quality = 1.00: QG2 VAL 80 + HA LEU 132 OK 100 100 100 100 1.9-1.9 8748=96, 8755/4511=57...(23) QD2 LEU 29 + HA LEU 26 OK 62 63 100 99 2.1-2.6 10851=65, 2.1/8060=59...(20) QG2 VAL 63 - HA LEU 26 far 0 39 0 - 3.8-4.4 QG1 VAL 63 - HA LEU 26 far 0 73 0 - 4.7-5.2 QG2 ILE 136 - HA LEU 132 far 0 92 0 - 6.7-6.9 QG1 VAL 53 - HA LEU 26 far 0 74 0 - 7.6-8.4 HB2 LEU 64 - HA LEU 26 far 0 55 0 - 9.0-9.7 QD1 LEU 97 - HA LEU 26 far 0 63 0 - 9.0-10.2 HB3 LEU 42 - HA LEU 26 far 0 39 0 - 9.7-10.3 HB3 LEU 42 - HA LYS 34 far 0 35 0 - 9.9-10.8 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 0 assignments used, quality = 0.00: Peak 11618 from cnoeabs.peaks (3.97, 0.32, 10.52 ppm; 5.92 A): 2 out of 4 assignments used, quality = 0.97: HA3 GLY 94 + QD1 ILE 91 OK 92 93 100 99 5.3-5.5 9258/8541=89...(6) HA LEU 69 + QD1 ILE 91 OK 65 65 100 100 4.4-4.6 4.1/9895=80...(9) HA GLU 75 - QD1 ILE 91 far 0 99 0 - 6.5-6.7 HA PHE 106 - QD1 ILE 91 far 0 96 0 - 9.9-10.5 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 4.4-4.8 3.6/2986=99, 2.9/8955=94...(17) HA GLU 81 - QD1 ILE 91 far 0 65 0 - 8.0-8.2 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 3.3-5.2 4.8=100 HB3 ASP 32 + HA ARG 35 OK 63 78 80 100 4.5-6.2 10795/2.8=79, ~10796=65...(10) 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 1.8-4.8 4.8=100 HB2 PHE 67 + HA ARG 35 OK 66 68 100 96 3.7-4.0 2.6/9778=65, 4.4/9776=56...(13) HE3 LYS 36 - HA ARG 35 far 0 100 0 - 5.5-8.5 HE2 LYS 36 - HA ARG 35 far 0 100 0 - 6.5-8.7 HB3 ASP 65 - HA ARG 35 far 0 68 0 - 8.0-10.2 Violated in 0 structures by 0.00 A. Peak 11623 from cnoeabs.peaks (3.87, 1.40, 30.17 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: HA LYS 36 + HB2 ARG 35 OK 100 100 100 100 4.2-5.5 ~6197=93, 11235/6185=89...(18) HA MET 68 - HB2 ARG 35 far 0 68 0 - 8.3-9.7 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 4.4-5.0 2.8/11443=97...(14) HA MET 68 - HG2 ARG 35 far 0 81 0 - 6.8-9.9 HA MET 68 - QD2 LEU 26 far 0 78 0 - 7.1-7.9 HA LEU 66 - HG2 ARG 35 far 0 100 0 - 8.4-10.7 Violated in 0 structures by 0.00 A. Peak 11629 from cnoeabs.peaks (7.29, 1.07, 26.58 ppm; 4.57 A): 2 out of 8 assignments used, quality = 1.00: H PHE 67 + QD2 LEU 26 OK 98 98 100 100 3.3-3.9 11233=85, 8408/2.1=83...(16) H ARG 35 + HG2 ARG 35 OK 73 73 100 100 3.8-4.5 4.5=100 H ASP 30 - HG2 ARG 35 poor 15 81 35 54 4.3-6.0 4.4/10882=22...(7) H PHE 67 - HG2 ARG 35 far 10 100 10 - 4.8-7.2 QD TYR 115 - QD2 LEU 26 far 0 82 0 - 6.3-7.6 H ASP 30 - QD2 LEU 26 far 0 78 0 - 6.5-6.9 H ARG 35 - QD2 LEU 26 far 0 70 0 - 8.7-9.7 HZ2 TRP 17 - QD2 LEU 26 far 0 99 0 - 9.3-15.3 Violated in 0 structures by 0.00 A. Peak 11630 from cnoeabs.peaks (1.89, 1.22, 21.95 ppm; 5.18 A): 2 out of 5 assignments used, quality = 1.00: HB3 GLN 111 + QG2 THR 107 OK 100 100 100 100 4.1-4.5 3.0/9254=84...(13) HB2 MET 59 + QG2 THR 107 OK 65 71 100 92 4.0-5.2 4.2/10567=61...(8) HB ILE 101 - QG2 THR 107 far 0 99 0 - 5.5-6.5 HB3 LEU 69 - QG2 THR 107 far 0 97 0 - 8.2-8.8 HG13 ILE 83 - QG2 THR 107 far 0 83 0 - 9.8-10.2 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 3 assignments used, quality = 0.96: HA ALA 104 + QG2 THR 107 OK 96 96 100 100 3.8-4.0 3453/2.1=90...(9) HA THR 110 - QG2 THR 107 far 0 92 0 - 6.0-6.5 HA LEU 66 - QG2 THR 107 far 0 100 0 - 8.0-8.6 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 4.4-5.0 1.8/9641=100, ~4573=100...(11) Violated in 0 structures by 0.00 A. Peak 11633 from cnoeabs.peaks (3.84, 1.48, 17.84 ppm; 5.26 A increased from 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, 3.6/4575=98...(18) HB2 SER 127 - QB ALA 134 far 0 100 0 - 7.4-8.4 Violated in 0 structures by 0.00 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 4.8-4.9 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 5.5-5.7 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...(26) 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 = 0.72: HG2 ARG 144 + HA2 GLY 143 OK 54 100 55 98 3.7-6.7 4.9/7875=57...(10) HG3 ARG 144 + HA2 GLY 143 OK 40 90 45 98 3.8-6.5 4.9/7875=57...(10) HG2 ARG 141 - HA2 GLY 143 far 0 99 0 - 6.8-9.8 Violated in 8 structures by 0.14 A. Peak 11637 from cnoeabs.peaks (1.72, 3.93, 45.14 ppm; 5.53 A): 1 out of 3 assignments used, quality = 0.86: HB3 ARG 144 + HA2 GLY 143 OK 86 96 90 100 4.5-5.9 4.0/7875=88...(11) HG3 ARG 140 - HA2 GLY 143 far 0 78 0 - 8.0-11.7 HD2 LYS 86 - HA2 GLY 143 far 0 89 0 - 9.6-13.6 Violated in 3 structures by 0.03 A. Peak 11638 from cnoeabs.peaks (1.88, 3.93, 45.14 ppm; 6.26 A increased from 5.89 A): 1 out of 3 assignments used, quality = 0.99: HB2 ARG 144 + HA2 GLY 143 OK 99 99 100 100 4.7-6.3 4.0/7875=97...(10) HB3 ARG 140 - HA2 GLY 143 far 0 96 0 - 6.8-9.8 HB3 ARG 141 - HA2 GLY 143 far 0 99 0 - 7.4-8.8 Violated in 1 structures by 0.00 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 4.0-4.9 7867/3.0=92...(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 = 0.91: QE PHE 38 + QG2 VAL 71 OK 91 95 100 96 4.3-4.9 8396/8507=55...(8) QE TYR 119 - QG2 VAL 71 far 0 93 0 - 6.9-8.1 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 95 100 100 95 2.2-4.2 10276=50, 1.8/10276=36...(13) HE3 LYS 76 + HB3 GLU 90 OK 80 99 85 95 2.6-5.4 1.8/10276=42, 10276=42...(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; 4.32 A increased from 4.07 A): 2 out of 4 assignments used, quality = 0.99: H ASN 128 + HB2 GLU 131 OK 99 99 100 100 4.4-4.5 9500=87, 10394/1.8=70...(12) H GLY 143 + HB3 GLU 142 OK 47 47 100 100 2.3-4.3 4.7=80, 3.6/4834=76...(13) H LEU 39 - HB VAL 53 far 0 39 0 - 9.1-10.4 H LEU 64 - HB3 LYS 61 far 0 72 0 - 9.5-10.4 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 7 assignments used, quality = 0.00: HA ARG 141 - HD2 ARG 145 far 0 65 0 - 7.2-16.5 HA ARG 140 - HD2 ARG 145 far 0 96 0 - 7.8-18.5 HA ARG 141 - HD3 ARG 145 far 0 65 0 - 8.2-15.4 HA ALA 135 - HD2 ARG 109 far 0 94 0 - 8.4-9.9 HA ARG 140 - HD2 ARG 109 far 0 87 0 - 9.0-11.2 HA ARG 140 - HD3 ARG 145 far 0 96 0 - 9.4-17.7 HA GLU 142 - HD2 ARG 145 far 0 90 0 - 9.5-13.9 Violated in 20 structures by 2.92 A. Peak 11647 from cnoeabs.peaks (6.84, 2.83, 39.70 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 54 + HB3 ASN 54 OK 100 100 100 100 3.0-3.7 3.5=100 QD PHE 67 - HB2 ASP 40 far 0 75 0 - 8.3-9.0 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 2.2-4.0 3.5=100 QD PHE 67 - HB3 ASP 40 far 0 75 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 11662 from cnoeabs.peaks (7.84, 2.83, 39.70 ppm; 5.56 A): 1 out of 3 assignments used, quality = 1.00: H ARG 55 + HB3 ASN 54 OK 100 100 100 100 1.9-3.1 4.5=100 H SER 44 - HB2 ASP 40 far 0 69 0 - 6.0-6.4 H TYR 27 - HB2 ASP 40 far 0 77 0 - 9.2-9.7 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 2 assignments used, quality = 1.00: H ARG 55 + HB2 ASN 54 OK 100 100 100 100 2.3-4.1 4.5=100 H SER 44 - HB3 ASP 40 far 0 56 0 - 5.7-6.0 Violated in 0 structures by 0.00 A. Peak 11664 from cnoeabs.peaks (1.88, 2.33, 28.08 ppm; 5.75 A increased from 4.60 A): 1 out of 2 assignments used, quality = 1.00: HB3 LYS 48 + HB3 GLN 47 OK 100 100 100 100 5.1-5.7 6444/6437=95, ~10304=57...(12) HB2 LYS 48 - HB3 GLN 47 far 0 99 0 - 6.2-6.9 Violated in 0 structures by 0.00 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 - 8.1-8.7 Violated in 20 structures by 3.22 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 - 8.2-9.0 HB ILE 56 - HG LEU 29 far 0 24 0 - 9.5-10.4 HB2 LYS 34 - HG LEU 29 far 0 33 0 - 9.6-11.3 Violated in 20 structures by 4.51 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; 4.86 A increased from 4.32 A): 2 out of 2 assignments used, quality = 1.00: H TYR 117 + HA MET 113 OK 100 100 100 100 4.3-4.7 9387=95, 3.9/10257=59...(7) H LEU 116 + HA MET 113 OK 77 78 100 98 4.2-5.0 9312/3.6=67, 4.5/9387=50...(9) Violated in 0 structures by 0.00 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 1.5-1.7 4.5=100 HA LEU 42 - HD3 PRO 118 far 0 100 0 - 9.1-9.7 HB3 PHE 45 - HD3 PRO 118 far 0 87 0 - 9.8-10.3 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 = 0.96: HB2 TYR 117 + HD2 PRO 118 OK 96 100 100 96 2.2-2.4 4.5=94, ~4751=13...(6) HA LEU 42 - HD2 PRO 118 far 0 100 0 - 7.6-8.2 HB3 PHE 45 - HD2 PRO 118 far 0 95 0 - 8.8-9.1 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 3.8-3.8 3.8=100 HA LEU 116 + HD2 PRO 118 OK 59 63 100 94 3.4-3.7 3.9/10292=37, ~11708=36...(7) 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 2 assignments used, quality = 0.00: QG2 VAL 80 - HD3 PRO 118 far 0 96 0 - 9.0-9.5 QG1 VAL 53 - HD3 PRO 118 far 0 73 0 - 9.5-10.1 Violated in 20 structures by 1.59 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 1.4-1.6 4.8=100 H LEU 116 + HD2 PRO 118 OK 49 65 100 75 4.7-5.0 3914/4.5=25...(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 = 0.96: H LEU 116 + HD3 PRO 118 OK 83 100 100 83 5.9-6.2 9380/4.5=35, 7441/3.8=32...(7) H TYR 117 + HD3 PRO 118 OK 76 76 100 100 2.8-3.0 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 5 assignments used, quality = 0.99: H GLN 25 + HB3 LEU 26 OK 84 90 100 93 6.3-6.4 4.7/6082=58...(7) H LEU 39 + HB3 LEU 26 OK 83 85 100 98 6.3-6.6 4.3/10905=85, ~8461=65...(6) 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 0 100 0 - 8.3-9.1 H ASP 32 - HB3 LEU 26 far 0 60 0 - 9.7-10.1 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 3 assignments used, quality = 1.00: H ILE 56 + HD3 PRO 57 OK 100 100 100 100 4.7-4.8 4.7=100 H ILE 56 + HD2 PRO 57 OK 99 99 100 100 4.8-4.8 4.7=100 H LEU 69 - HD2 PRO 57 far 0 80 0 - 9.4-9.7 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 5 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 - 5.2-9.4 HE21 GLN 22 - HA GLU 28 far 0 89 0 - 8.3-11.1 HD2 HIS 14 - HA MET 59 far 0 37 0 - 8.8-15.0 QD PHE 23 - HA GLU 28 far 0 81 0 - 8.9-10.1 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 4.8-5.1 8980/2285=89...(13) Violated in 0 structures by 0.00 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 3.0-3.4 8979/3.0=95, 8980/3.0=93...(16) QD1 ILE 91 - HB2 LYS 93 far 0 73 0 - 6.2-6.5 QD1 ILE 91 - HB3 LYS 85 far 0 69 0 - 7.4-8.3 QD2 LEU 42 - HB2 LYS 36 far 0 54 0 - 9.3-9.8 QD2 LEU 42 - HB3 LYS 48 far 0 54 0 - 10.0-11.5 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 1 assignment used, quality = 0.99: QG2 VAL 82 + HG3 LYS 76 OK 99 99 100 100 2.5-2.8 11568=98, 8800/1.8=96...(22) Violated in 0 structures by 0.00 A. Peak 11718 from cnoeabs.peaks (0.41, 1.34, 27.80 ppm; 4.67 A increased from 4.15 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 82 + HD3 LYS 76 OK 99 99 100 100 4.3-4.7 11568/3.0=86...(13) Violated in 1 structures by 0.00 A. Peak 11719 from cnoeabs.peaks (0.73, 2.76, 41.80 ppm; 3.68 A): 4 out of 14 assignments used, quality = 0.98: QD1 LEU 87 + HE2 LYS 76 OK 80 81 100 99 1.9-4.0 8662/3.0=47, 8665/3.0=42...(23) QD1 LEU 87 + HE3 LYS 76 OK 78 79 100 99 1.9-3.2 8662/3.0=47, 8665/3.0=42...(25) QD2 LEU 87 + HE3 LYS 76 OK 52 81 65 98 1.9-5.3 8900=34, ~8665=33...(23) QD1 LEU 72 + HE2 LYS 76 OK 21 63 70 48 2.8-5.1 8541/8983=14...(8) QD2 LEU 87 - HE2 LYS 76 poor 17 83 20 - 3.0-5.1 QD1 LEU 72 - HE3 LYS 76 far 3 61 5 - 4.0-5.7 QG2 VAL 73 - HE2 LYS 76 far 0 68 0 - 6.0-7.5 QG2 VAL 73 - HE3 LYS 76 far 0 66 0 - 6.4-7.8 QD1 LEU 108 - HE3 LYS 76 far 0 87 0 - 7.6-9.7 QD1 LEU 108 - HE2 LYS 76 far 0 89 0 - 7.8-9.3 QD2 LEU 108 - HE2 LYS 114 far 0 97 0 - 8.2-11.8 QD2 LEU 108 - HE2 LYS 76 far 0 100 0 - 8.5-10.4 QD2 LEU 108 - HE3 LYS 76 far 0 99 0 - 8.9-10.8 QD1 LEU 108 - HE2 LYS 114 far 0 83 0 - 10.0-13.2 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 2.7-4.2 8979/3.9=58, 8983=56...(22) QD1 ILE 91 + HE3 LYS 76 OK 74 98 75 100 3.0-4.5 8979/3.9=58, 8980/3.9=55...(22) QD2 LEU 42 - HB2 ASP 41 far 0 58 0 - 6.1-7.3 HG2 LYS 123 - HB2 ASP 41 far 0 74 0 - 6.5-8.6 QD2 LEU 42 - HE2 LYS 114 far 0 75 0 - 8.8-10.7 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 4 assignments used, quality = 0.99: H LYS 76 + HE2 LYS 76 OK 97 97 100 100 4.9-5.7 2295/3.0=84, 6814/3.9=83...(35) H LYS 76 + HE3 LYS 76 OK 76 95 80 100 4.5-6.0 2295/3.0=84, 6814/3.9=83...(34) QE TYR 112 - HE2 LYS 76 far 0 100 0 - 9.7-11.2 QE TYR 112 - HE2 LYS 114 far 0 97 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 11723 from cnoeabs.peaks (3.97, 0.76, 22.25 ppm; 3.37 A): 3 out of 8 assignments used, quality = 0.97: HA3 GLY 94 + QD2 LEU 72 OK 94 96 100 98 2.0-2.6 1.8/9053=67, 9258/2.1=52...(12) HA3 GLY 94 + QD2 LEU 95 OK 34 40 100 87 2.9-3.1 3.5/7119=40, 9056=29...(14) HA LEU 69 + QD2 LEU 95 OK 21 21 100 98 2.4-2.9 9066/2.1=48, 2.9/8466=48...(24) HA LEU 69 - QD2 LEU 72 far 0 60 0 - 4.2-4.5 HA LEU 29 - QD2 LEU 95 far 0 23 0 - 6.6-7.4 HA GLU 75 - QD2 LEU 72 far 0 98 0 - 6.6-6.8 HA LEU 29 - QD2 LEU 72 far 0 65 0 - 8.5-9.4 HA GLU 75 - QD2 LEU 95 far 0 42 0 - 9.9-10.2 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 4 assignments used, quality = 0.98: HB3 LEU 42 + HA LEU 39 OK 90 90 100 100 2.1-2.5 3.8/6304=90, 1.8/825=85...(4) QG1 VAL 53 + HA LEU 39 OK 80 81 100 100 5.7-6.8 11063=99, 9861/822=18 QG2 ILE 56 - HA LEU 39 far 0 85 0 - 8.0-9.0 QD1 LEU 64 - HA LEU 39 far 0 71 0 - 9.0-10.2 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 39 + HB2 LEU 42 OK 100 100 100 100 4.1-4.6 8122/3.1=100...(8) HB3 LEU 116 + HB2 LEU 42 OK 98 98 100 100 6.3-6.9 8156/3.1=94, ~9392=81...(20) QD2 LEU 66 + HB2 LEU 42 OK 90 100 90 100 5.3-7.7 8405/3.1=100, ~9893=87...(9) 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 3.0-3.6 127=100, 130/133=83 HA ASP 13 - HD2 HIS 14 far 0 70 0 - 6.3-7.9 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 = 0.69: * HB2 HIS 14 + HD2 HIS 14 OK 69 79 100 87 2.7-2.9 133=72, 3.0/127=53 Violated in 0 structures by 0.00 A. Peak 4503 from cnoeabs.peaks (2.97, 6.90, 119.39 ppm; 4.00 A increased from 3.37 A): 1 out of 1 assignment used, quality = 0.79: * HB3 HIS 14 + HD2 HIS 14 OK 79 79 100 100 3.8-3.9 4.0=100 Violated in 0 structures by 0.00 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 2.2-4.7 4.6=100 Violated in 0 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 - 6.8-7.7 H LYS 76 - HE3 TRP 88 far 0 30 0 - 8.7-9.3 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 4 87 5 - 3.8-15.9 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 4 87 5 - 3.0-12.1 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 6 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 9 91 10 - 5.4-15.3 HE21 GLN 22 - QD PHE 23 lone 0 86 40 1 5.1-8.3 HE21 GLN 25 - QD PHE 23 far 0 96 0 - 6.5-8.5 H LEU 29 - QD PHE 23 far 0 62 0 - 7.5-8.8 HE21 GLN 62 - QD PHE 23 far 0 70 0 - 8.7-10.5 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 2 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 - 9.1-10.5 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 7 assignments used, quality = 0.99: * HZ PHE 23 + QE PHE 23 OK 99 99 100 100 2.2-2.2 2.2=100 HD2 HIS 14 - QE PHE 23 far 13 90 15 - 4.5-13.2 HE21 GLN 22 - QE PHE 23 far 0 85 0 - 6.0-10.4 HE21 GLN 25 - QE PHE 23 far 0 95 0 - 6.8-9.6 HE21 GLN 62 - QE PHE 23 far 0 69 0 - 8.1-11.0 H LEU 29 - QE PHE 23 far 0 61 0 - 9.1-10.5 HE21 GLN 111 - QE PHE 23 far 0 99 0 - 10.0-13.5 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 1 assignment used, quality = 1.00: * QD PHE 23 + HZ PHE 23 OK 100 100 100 100 3.8-3.8 3.8=100 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 4 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 far 4 85 5 - 6.7-8.0 HB3 ASP 65 - QD TYR 27 far 0 85 0 - 8.6-11.4 HB3 ASP 30 - QD TYR 27 far 0 97 0 - 9.1-10.4 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 3 assignments used, quality = 0.99: * HB3 TYR 27 + QD TYR 27 OK 99 99 100 100 2.3-2.7 2.6=100 HB3 PHE 67 - QD TYR 27 far 0 87 0 - 7.4-8.8 HB2 ASP 30 - QD TYR 27 far 0 97 0 - 9.1-10.3 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 6 61 10 - 5.2-7.2 QE TYR 70 - QD TYR 27 far 0 83 0 - 9.7-14.2 Violated in 0 structures by 0.00 A. Peak 4554 from cnoeabs.peaks (7.20, 6.68, 118.75 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.97: * QD TYR 27 + QE TYR 27 OK 97 97 100 100 2.2-2.2 2.2=100 H LYS 36 - QE TYR 27 far 0 92 0 - 4.7-5.7 H GLU 37 - QE TYR 27 far 0 85 0 - 5.3-6.3 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 3.0-3.2 3.1=100 HA PHE 67 + QD PHE 38 OK 67 67 100 100 3.0-3.7 2.8/9867=97, ~8397=72...(10) HA GLU 120 - QD PHE 38 far 0 97 0 - 6.8-8.1 HA PHE 43 - QD PHE 38 far 0 56 0 - 8.0-8.3 HG1 THR 74 - QD PHE 38 far 0 98 0 - 8.4-9.1 HB2 SER 44 - QD PHE 38 far 0 95 0 - 9.0-9.6 HB3 SER 44 - QD PHE 38 far 0 95 0 - 9.5-11.1 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 2.3-2.4 2.6=100 HB3 TYR 70 + QD PHE 38 OK 96 98 100 98 5.1-6.1 1932/9868=60, 11543=43...(11) HB3 ASP 40 + QD PHE 38 OK 70 76 95 97 6.6-7.1 3.3/8136=90, ~6275=39...(8) HB3 GLU 120 - QD PHE 38 far 0 96 0 - 7.8-10.0 HB3 PHE 43 - QD PHE 38 far 0 91 0 - 8.7-9.1 HB3 MET 46 - QD PHE 38 far 0 92 0 - 9.7-11.1 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 2.3-2.4 2.6=100 HD2 ARG 124 - QD PHE 38 far 0 84 0 - 9.8-11.0 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 2.5-3.9 ~4676=15, 4566/3.8=13...(4) 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 2.5-3.9 5564/2.2=23, ~4676=19...(4) 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 - 6.8-7.5 QD PHE 23 - QE PHE 38 far 0 72 0 - 9.8-11.1 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): 1 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 far 0 59 0 - 6.2-7.3 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 56 83 90 75 4.8-6.3 2.2/5676=26, ~4676=23...(8) 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 2 assignments used, quality = 1.00: * HB2 PHE 43 + QD PHE 43 OK 100 100 100 100 2.3-2.5 2.7=100 HB3 TYR 115 + QD PHE 43 OK 92 100 100 92 4.0-7.0 9364/10631=65...(5) 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 2.7-2.8 2.7=100 HB3 ASP 40 + QD PHE 43 OK 95 99 100 96 5.6-6.3 ~875=68, ~875=55...(7) HB3 MET 46 + QD PHE 43 OK 71 71 100 100 5.4-6.4 ~971=81, ~9187=56...(16) HB2 ASP 41 - QD PHE 43 far 0 68 0 - 7.1-7.9 HB2 ASN 54 - QD PHE 43 far 0 100 0 - 7.6-9.7 HB2 PHE 38 - QD PHE 43 far 0 89 0 - 8.1-9.1 HB3 TYR 70 - QD PHE 43 far 0 89 0 - 8.6-10.0 HE2 LYS 114 - QD PHE 43 far 0 94 0 - 9.9-11.3 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 - 9.4-10.6 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 - 6.4-7.0 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 4 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 12 77 75 20 2.5-5.3 8125/4755=9, ~11176=5...(4) QE TYR 70 - HZ PHE 67 far 9 92 10 - 4.0-7.7 QE TYR 70 - QE PHE 43 far 0 97 0 - 8.6-10.9 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 = 0.96: * HA PHE 45 + QD PHE 45 OK 89 89 100 100 2.8-3.1 3.1=100 HA PHE 43 + QD PHE 45 OK 64 70 95 95 4.8-5.5 4.9/10746=44...(9) 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 2.3-2.4 2.4=100 HD3 PRO 52 - QD PHE 45 far 0 85 0 - 8.5-9.4 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 2.4-2.5 2.4=100 HA LEU 42 + QD PHE 45 OK 43 46 100 95 2.9-3.9 3.9/8161=61, 918/2.4=34...(10) HB2 TYR 117 - QD PHE 45 far 0 53 0 - 7.4-7.9 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 - 7.9-8.7 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 - 8.3-9.5 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 - 6.6-7.5 H GLU 37 - HZ PHE 67 far 0 62 0 - 7.0-7.7 QD TYR 27 - HZ PHE 67 far 0 60 0 - 9.9-11.0 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 - 6.4-7.8 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 2.6-3.2 3.7=100 HA PHE 38 + QD PHE 67 OK 71 71 100 100 4.8-5.3 2.9/8107=99, 3.0/8108=80...(7) HG1 THR 74 - QD PHE 67 far 0 73 0 - 8.0-8.7 HA LEU 64 - QD PHE 67 far 0 76 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 4593 from cnoeabs.peaks (3.04, 6.82, 131.00 ppm; 6.80 A): 4 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 99 100 100 99 4.6-6.4 8445/8415=67...(8) HD3 ARG 35 + QD PHE 67 OK 60 68 100 88 2.1-6.1 4.8/9803=67...(8) HB3 ASP 30 + QD PHE 67 OK 52 68 100 77 2.6-5.5 8450/8414=57...(3) HE3 LYS 34 - QD PHE 67 far 0 89 0 - 7.4-9.3 HE2 LYS 34 - QD PHE 67 far 0 94 0 - 7.6-9.4 HE3 LYS 36 - QD PHE 67 far 0 65 0 - 7.6-10.1 HE2 LYS 36 - QD PHE 67 far 0 68 0 - 8.4-10.2 HB2 TYR 27 - QD PHE 67 far 0 87 0 - 8.8-9.7 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 5.5-6.5 3.2/8524=100, ~8523=44...(8) HB2 ASP 30 + QD PHE 67 OK 28 68 100 41 3.7-6.2 8422/8414=18...(3) HB3 TYR 27 - QD PHE 67 far 0 89 0 - 8.2-9.5 HB2 TYR 115 - QD PHE 67 far 0 100 0 - 9.7-10.4 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 2.8-3.2 6668=91, 6667/2.6=61...(12) QD TYR 70 - QD PHE 67 far 7 73 10 - 3.8-5.5 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 - 6.7-7.6 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 - 8.3-9.3 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 - 6.7-7.6 HD22 ASN 54 - QE PHE 43 far 0 87 0 - 9.8-12.4 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 QD TYR 70 - HZ PHE 67 far 4 73 5 - 5.9-6.8 H MET 68 - HZ PHE 67 far 0 94 0 - 6.8-7.3 QD TYR 70 - QE PHE 43 far 0 70 0 - 7.8-9.5 H MET 68 - QE PHE 43 far 0 91 0 - 8.2-8.8 QE PHE 67 - QE PHE 43 far 0 98 0 - 8.3-9.3 QD TYR 70 - HZ PHE 45 far 0 41 0 - 8.7-10.9 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 2.7-3.5 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 2.3-2.5 2.6=100 HA LEU 39 - QD TYR 70 far 0 99 0 - 6.3-8.3 HA LEU 79 - QD TYR 70 far 0 73 0 - 6.8-8.6 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 6 assignments used, quality = 1.00: * HB3 TYR 70 + QD TYR 70 OK 100 100 100 100 2.3-2.5 2.6=100 HB2 PHE 38 + QD TYR 70 OK 76 100 95 80 5.1-7.2 ~5557=32, 1.8/8109=29...(7) HB3 GLU 120 + QD TYR 70 OK 74 100 100 74 2.1-6.9 2055/3.1=22, ~8486=21...(11) HB3 CYS 121 - QD TYR 70 far 0 85 0 - 8.0-11.2 HG3 MET 113 - QD TYR 70 far 0 83 0 - 9.4-12.0 HB3 MET 46 - QD TYR 70 far 0 99 0 - 9.5-12.2 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 - 8.5-10.7 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 - 2.9-6.7 H MET 68 - QE TYR 70 far 0 96 0 - 5.4-9.0 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 3.5-3.7 3.9=100 HD3 ARG 109 - HD1 TRP 88 far 0 99 0 - 6.0-8.4 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 2.5-2.6 3.9=100 HE2 LYS 86 - HD1 TRP 88 far 0 99 0 - 6.4-7.6 HE3 LYS 86 - HD1 TRP 88 far 0 98 0 - 7.1-7.6 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 - 8.7-9.1 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 2 assignments used, quality = 1.00: * HZ3 TRP 88 + HE3 TRP 88 OK 100 100 100 100 2.5-2.5 2.5=100 HE22 GLN 22 - HE3 TRP 17 far 0 23 0 - 9.6-20.5 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 - 8.8-9.4 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 6 assignments used, quality = 0.99: * HA PHE 106 + QD PHE 106 OK 95 95 100 100 2.2-3.1 3.7=100 HB3 SER 103 + QD PHE 106 OK 86 95 90 100 3.3-5.5 10145/2.5=81...(16) HA3 GLY 143 - QD PHE 106 far 13 89 15 - 4.6-11.8 HA2 GLY 143 - QD PHE 106 far 0 58 0 - 6.0-10.8 HA LYS 86 - QD PHE 106 far 0 56 0 - 7.8-8.8 HA LYS 48 - QE PHE 45 far 0 74 0 - 8.0-8.8 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 2.3-2.7 2.5=100 HE3 LYS 48 - QE PHE 45 far 0 75 0 - 5.3-8.5 HE2 LYS 48 - QE PHE 45 far 0 77 0 - 5.4-8.2 HB2 TYR 115 - QE PHE 45 far 0 77 0 - 7.2-8.8 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 HA ALA 105 - QD PHE 106 far 0 86 0 - 6.4-6.6 HD2 ARG 109 - QD PHE 106 far 0 91 0 - 6.4-7.4 HD2 ARG 145 - QD PHE 106 far 0 93 0 - 8.6-20.4 HD3 ARG 145 - QD PHE 106 far 0 94 0 - 8.7-20.7 HB2 TYR 70 - QE PHE 45 far 0 47 0 - 9.0-10.8 HA LEU 39 - QE PHE 45 far 0 58 0 - 9.1-10.0 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 - 7.8-9.1 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 1 assignment used, quality = 0.98: * QD PHE 106 + QE PHE 106 OK 98 98 100 100 2.2-2.2 2.2=100 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 1 assignment used, quality = 0.91: * QD PHE 106 + HZ PHE 106 OK 91 91 100 100 3.8-3.8 3.8=100 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 1 assignment used, quality = 1.00: * HA TYR 112 + QD TYR 112 OK 100 100 100 100 2.8-3.1 3.7=100 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 2.3-2.4 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 2.4-2.5 2.7=100 HA THR 74 - QD TYR 112 far 0 98 0 - 7.6-8.0 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 4 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 98 4.7-5.2 8620/8719=62...(10) QD PHE 67 - QD TYR 112 far 0 71 0 - 8.6-9.2 H LYS 76 - QD TYR 112 far 0 100 0 - 8.9-9.3 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 2 assignments used, quality = 0.90: * HA TYR 115 + QD TYR 115 OK 90 90 100 100 3.1-3.3 3.7=100 HA SER 44 - QD TYR 115 far 0 68 0 - 9.2-10.4 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 2 assignments used, quality = 1.00: * HB2 TYR 115 + QD TYR 115 OK 100 100 100 100 2.3-2.7 2.5=100 HB3 PHE 67 - QD TYR 115 far 0 100 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 4660 from cnoeabs.peaks (2.69, 7.31, 132.50 ppm; 5.15 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TYR 115 + QD TYR 115 OK 100 100 100 100 2.3-2.7 2.5=100 HB3 MET 46 - QD TYR 115 far 3 57 5 - 5.3-7.1 HB2 PHE 43 - QD TYR 115 far 0 100 0 - 7.0-8.2 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 - 7.3-7.7 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 2 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 - 8.8-9.9 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 2.0-2.6 3.7=100 HA LEU 116 + QD TYR 117 OK 77 80 100 97 5.9-6.2 3.6/7459=71, 3909/2.7=33...(8) HA SER 127 - QD TYR 117 far 0 57 0 - 8.9-9.5 HA THR 51 - QD TYR 117 far 0 65 0 - 9.0-10.3 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 1 assignment used, quality = 0.99: * HB2 TYR 117 + QD TYR 117 OK 99 99 100 100 2.3-2.5 2.7=100 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 2.6-2.7 2.7=100 HG3 MET 46 - QD TYR 117 far 0 97 0 - 8.4-10.0 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 2 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 - 7.5-8.4 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 3 assignments used, quality = 1.00: * HA TYR 119 + QD TYR 119 OK 100 100 100 100 2.0-2.6 3.7=100 HD3 ARG 49 + QD TYR 119 OK 61 100 100 61 5.2-6.6 10667/4753=59, 3998/2.7=4 HA2 GLY 78 - QD TYR 119 far 0 100 0 - 9.4-11.4 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 2.3-2.3 2.7=100 HB2 CYS 121 - QD TYR 119 far 0 91 0 - 6.9-8.5 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 4 assignments used, quality = 1.00: * HB3 TYR 119 + QD TYR 119 OK 100 100 100 100 2.5-2.7 2.7=100 HB3 ASP 41 - QD TYR 119 far 0 88 0 - 5.3-6.1 HB2 ASP 41 - QD TYR 119 far 0 97 0 - 6.0-7.6 HB3 ASP 40 - QD TYR 119 far 0 62 0 - 9.1-10.1 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): 2 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 QE PHE 38 + QD TYR 119 OK 41 62 100 65 2.6-3.8 8159/8160=15...(12) HZ PHE 38 - QD TYR 119 far 9 86 10 - 3.9-5.1 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 16 65 25 - 6.5-8.8 Violated in 17 structures by 0.86 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 - 6.5-17.9 Violated in 20 structures by 7.86 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 = 0.93: H MET 46 + QD PHE 45 OK 89 89 100 100 2.2-3.0 4.8=100 H LYS 48 + QD PHE 45 OK 30 50 100 60 5.2-5.9 6431/3.1=44...(3) H CYS 121 - QD PHE 45 far 0 87 0 - 7.4-8.6 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 = 0.91: H PHE 43 + QD PHE 45 OK 76 81 95 99 5.2-6.0 6329/8161=71...(8) H PHE 45 + QD PHE 45 OK 62 62 100 100 3.7-4.0 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 0 assignments used, quality = 0.00: Peak 4692 from cnoeabs.peaks (1.73, 7.08, 133.19 ppm; 5.45 A): 0 out of 2 assignments used, quality = 0.00: HG LEU 66 - QD TYR 70 far 0 97 0 - 7.5-9.2 HG LEU 95 - QD TYR 70 far 0 73 0 - 9.9-10.9 Violated in 20 structures by 2.98 A. Peak 4693 from cnoeabs.peaks (0.60, 7.08, 133.19 ppm; 5.75 A): 1 out of 6 assignments used, quality = 0.81: QG1 VAL 71 + QD TYR 70 OK 81 81 100 100 4.4-4.9 9898/2.2=81, ~8505=68...(11) QD1 LEU 66 - QD TYR 70 far 10 65 15 - 5.6-6.7 QD2 LEU 79 - QD TYR 70 far 0 90 0 - 6.1-8.3 QD2 LEU 64 - QD TYR 70 far 0 63 0 - 8.1-8.8 QD1 LEU 132 - QD TYR 70 far 0 90 0 - 8.6-10.6 QD1 ILE 56 - QD TYR 70 far 0 99 0 - 9.6-11.6 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 2 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 far 0 94 0 - 6.5-9.4 Violated in 0 structures by 0.00 A. Peak 4695 from cnoeabs.peaks (4.15, 6.70, 117.94 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.74: HG1 THR 74 + QE TYR 70 OK 58 78 100 74 4.7-5.3 8509/4698=59, ~9933=35 HA GLU 120 + QE TYR 70 OK 38 92 100 41 2.0-6.7 ~4606=17, ~5606=17, 4007/4.5=12 HA PHE 38 - QE TYR 70 poor 12 80 30 49 5.5-7.8 ~8109=23, ~4606=18, ~5606=18 HA3 GLY 125 - QE TYR 70 far 0 99 0 - 7.6-12.1 HA LEU 126 - QE TYR 70 far 0 100 0 - 8.0-11.3 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 - 6.1-8.4 HA PRO 118 - QD TYR 70 far 0 78 0 - 8.5-11.0 HA LEU 95 - QD TYR 70 far 0 95 0 - 9.6-11.4 Violated in 20 structures by 2.71 A. Peak 4697 from cnoeabs.peaks (4.38, 7.08, 133.19 ppm; 4.78 A): 0 out of 1 assignment used, quality = 0.00: HA ASP 65 - QD TYR 70 far 0 65 0 - 8.0-10.1 Violated in 20 structures by 4.95 A. Peak 4698 from cnoeabs.peaks (0.58, 6.70, 117.94 ppm; 5.84 A increased from 5.49 A): 1 out of 3 assignments used, quality = 0.96: QG1 VAL 71 + QE TYR 70 OK 96 100 100 96 4.1-5.5 4693/2.2=54, ~8523=47...(5) QD1 LEU 66 - QE TYR 70 far 0 99 0 - 7.3-8.4 QD1 LEU 132 - QE TYR 70 far 0 100 0 - 9.0-12.3 Violated in 0 structures by 0.00 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 1.9-2.0 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; 6.60 A increased from 5.87 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 83 + HD1 TRP 88 OK 100 100 100 100 5.8-6.3 10024/2.6=100, ~8921=92...(11) Violated in 0 structures by 0.00 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 1.9-2.1 9267=79, 9268/2.5=65...(21) 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 2.7-3.2 9268=92, 9267/2.5=86...(16) 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 3 assignments used, quality = 0.95: HG LEU 79 + HZ2 TRP 88 OK 81 81 100 100 4.0-4.5 2.1/8720=98, 2.1/8718=77...(18) HG12 ILE 83 + HZ2 TRP 88 OK 74 74 100 100 2.3-3.4 2.1/10039=95...(19) HG LEU 87 - HZ2 TRP 88 far 0 64 0 - 8.8-9.0 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 7 assignments used, quality = 0.99: QD1 LEU 79 + HZ2 TRP 88 OK 97 97 100 100 1.9-2.2 8720=95, 8721/2.5=78...(21) QG2 VAL 73 + HZ2 TRP 88 OK 72 87 85 98 4.0-4.5 8554=64, 8556/2.5=58...(13) QD1 LEU 108 - HZ2 TRP 88 far 0 66 0 - 5.0-5.3 QD1 ILE 136 - HZ2 TRP 88 far 0 89 0 - 5.4-6.2 QG1 VAL 80 - HZ2 TRP 88 far 0 71 0 - 7.2-7.8 QG2 THR 74 - HZ2 TRP 88 far 0 95 0 - 8.6-9.1 QD2 LEU 95 - HZ2 TRP 88 far 0 99 0 - 8.8-9.7 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 2.2-2.7 8556=99, 8555/2.4=77...(13) QD1 LEU 79 + HH2 TRP 88 OK 83 83 100 100 2.0-2.5 8721=73, 8720/2.5=66...(19) QD1 LEU 108 - HH2 TRP 88 far 0 92 0 - 4.8-5.2 QD1 ILE 136 - HH2 TRP 88 far 0 100 0 - 6.9-7.8 QD2 LEU 95 - HH2 TRP 88 far 0 90 0 - 7.1-8.0 QG2 THR 74 - HH2 TRP 88 far 0 78 0 - 7.2-7.6 QD1 LEU 72 - HH2 TRP 88 far 0 100 0 - 8.7-9.2 QD2 LEU 72 - HH2 TRP 88 far 0 100 0 - 8.7-9.3 QD2 LEU 126 - HH2 TRP 88 far 0 60 0 - 9.5-10.9 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 6.4-6.7 10208/2.5=92...(9) QG2 THR 92 + HZ3 TRP 88 OK 70 73 100 95 5.0-5.5 10086/2.5=59...(7) HG LEU 64 - HZ3 TRP 88 far 0 99 0 - 7.9-9.0 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 2.0-2.3 2.1/8459=94, 2.1/8457=93...(16) HB3 MET 68 - QD TYR 112 far 0 83 0 - 7.7-7.9 HB VAL 80 - QD TYR 112 far 0 68 0 - 8.5-9.1 HB3 LYS 76 - QD TYR 112 far 0 93 0 - 8.5-9.0 HB3 LEU 126 - QD TYR 112 far 0 100 0 - 8.6-10.0 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 3.6-3.8 2.1/8459=96, 2.1/4709=78...(17) HG LEU 64 - QD TYR 112 far 0 100 0 - 5.7-6.7 QG2 THR 92 - QD TYR 112 far 0 89 0 - 7.0-7.6 HB2 LEU 72 - QD TYR 112 far 0 60 0 - 7.3-7.9 QB ALA 105 - QD TYR 112 far 0 85 0 - 8.6-8.9 HG2 LYS 76 - QD TYR 112 far 0 65 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 4711 from cnoeabs.peaks (0.98, 6.93, 133.83 ppm; 4.06 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 116 + QD TYR 112 OK 99 99 100 100 2.0-2.5 9398=91, 9397/2.2=69...(17) QD2 LEU 69 + QD TYR 112 OK 68 68 100 99 1.9-2.0 2.1/8457=75, 8459=55...(12) QD2 LEU 116 - QD TYR 112 far 0 71 0 - 4.5-4.9 QD1 LEU 29 - QD TYR 112 far 0 78 0 - 7.6-8.6 HG12 ILE 136 - QD TYR 112 far 0 99 0 - 8.0-8.6 QG2 THR 51 - QD TYR 112 far 0 73 0 - 9.1-9.7 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 2.6-3.2 8553=95, 8554/2.2=79...(15) QD1 LEU 79 + QD TYR 112 OK 92 92 100 100 2.0-2.5 2.1/8717=86, 9978=85...(22) QD2 LEU 95 - QD TYR 112 far 0 96 0 - 5.6-6.1 QG2 THR 74 - QD TYR 112 far 0 89 0 - 5.7-5.9 QD1 LEU 108 - QD TYR 112 far 0 83 0 - 5.9-6.6 QD1 ILE 136 - QD TYR 112 far 0 97 0 - 6.4-6.8 QD2 LEU 72 - QD TYR 112 far 0 100 0 - 7.5-7.8 QD1 LEU 72 - QD TYR 112 far 0 98 0 - 8.4-8.7 QD2 LEU 126 - QD TYR 112 far 0 73 0 - 8.4-9.6 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 1.9-2.1 8717=95, 2.1/9978=78...(22) QD2 LEU 64 + QD TYR 112 OK 62 94 70 94 4.3-4.8 8478/8459=69...(5) QD1 LEU 126 - QD TYR 112 far 0 85 0 - 6.4-7.3 QD1 ILE 56 - QD TYR 112 far 0 80 0 - 9.0-10.4 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 1.8-2.1 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 2.5-3.2 10179=94, 10178/2.2=88...(13) HG1 THR 110 - QE TYR 115 far 0 96 0 - 7.8-9.2 HA ASP 16 - QE TYR 115 far 0 99 0 - 9.5-14.4 Violated in 0 structures by 0.00 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 2.6-3.3 2.3/4718=99...(15) HD2 PRO 57 + QE TYR 115 OK 75 75 100 100 3.3-4.4 2.3/4718=99...(15) HD3 ARG 109 - QE TYR 115 far 0 91 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 4717 from cnoeabs.peaks (2.76, 7.16, 118.50 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: HE2 LYS 114 + QE TYR 115 OK 99 99 100 100 1.9-3.9 1.8/8139=100, 8140=99...(19) HG3 GLN 111 + QE TYR 115 OK 88 90 100 98 4.9-5.8 3.9/10179=91...(3) HB3 PHE 43 + QE TYR 115 OK 21 86 25 96 6.8-8.2 10932/9356=92...(3) HB2 ASN 54 - QE TYR 115 lone 9 93 75 13 5.4-7.9 8243/9832=11 HG3 MET 113 - QE TYR 115 far 0 91 0 - 9.6-9.8 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 3 assignments used, quality = 0.59: HG2 PRO 57 + QE TYR 115 OK 59 60 100 100 2.7-3.6 2.3/10589=79...(10) HB3 ARG 55 - QE TYR 115 poor 16 82 20 - 4.9-6.9 HB3 MET 59 - QE TYR 115 far 0 75 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 4719 from cnoeabs.peaks (1.64, 7.16, 118.50 ppm; 5.14 A): 2 out of 4 assignments used, quality = 0.97: HB2 LYS 114 + QE TYR 115 OK 94 94 100 100 2.4-2.7 1.8/10261=89...(28) HB2 PRO 57 + QE TYR 115 OK 48 95 50 100 4.9-5.6 1.8/10589=86...(9) HB3 LEU 64 - QE TYR 115 far 0 80 0 - 5.8-7.2 HB3 LEU 26 - QE TYR 115 far 0 100 0 - 8.6-10.3 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 3 assignments used, quality = 0.92: HD2 LYS 114 + QE TYR 115 OK 74 99 75 100 3.1-4.7 9342=65, 3.0/8140=65...(22) HB3 LYS 114 + QE TYR 115 OK 70 70 100 100 2.7-3.7 1.8/9353=65, ~10258=48...(25) HG LEU 116 - QE TYR 115 far 0 95 0 - 6.0-6.6 Violated in 0 structures by 0.00 A. Peak 4721 from cnoeabs.peaks (1.04, 7.16, 118.50 ppm; 4.36 A): 1 out of 4 assignments used, quality = 0.91: QG2 VAL 53 + QE TYR 115 OK 91 91 100 100 2.8-3.6 2.1/8237=93, 9808=87...(14) HG3 LYS 114 - QE TYR 115 far 9 93 10 - 4.5-5.1 QG2 THR 110 - QE TYR 115 far 0 98 0 - 5.2-6.0 HB2 LEU 116 - QE TYR 115 far 0 100 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 4722 from cnoeabs.peaks (0.88, 7.16, 118.50 ppm; 3.78 A): 1 out of 6 assignments used, quality = 0.80: QG1 VAL 53 + QE TYR 115 OK 80 80 100 100 1.9-3.5 9835=72, 2.1/9808=71...(16) QG2 ILE 56 - QE TYR 115 poor 17 84 20 - 3.4-4.9 QD1 LEU 64 - QE TYR 115 far 0 70 0 - 6.3-7.2 QG1 VAL 63 - QE TYR 115 far 0 78 0 - 8.3-9.6 QD1 LEU 97 - QE TYR 115 far 0 100 0 - 8.7-9.8 HB3 LEU 42 - QE TYR 115 far 0 90 0 - 8.8-9.7 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 4.0-4.5 9903=100, 1913/2.2=94...(19) QD1 ILE 56 + QE TYR 115 OK 43 88 55 89 4.6-6.0 3.1/10431=62...(6) QD1 ILE 58 - QE TYR 115 far 0 78 0 - 6.8-7.8 QG2 ILE 58 - QE TYR 115 far 0 100 0 - 8.8-9.4 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 3.8-4.9 1.8/10265=96...(26) Violated in 0 structures by 0.00 A. Peak 4725 from cnoeabs.peaks (2.38, 7.31, 132.50 ppm; 6.41 A increased from 6.03 A): 1 out of 4 assignments used, quality = 1.00: HG2 MET 46 + QD TYR 115 OK 100 100 100 100 5.1-6.4 3.3/8170=99...(14) HB2 GLN 47 - QD TYR 115 far 0 63 0 - 8.1-10.4 HG2 MET 59 - QD TYR 115 far 0 100 0 - 9.1-12.3 HG3 MET 59 - QD TYR 115 far 0 100 0 - 9.3-12.4 Violated in 2 structures by 0.00 A. Peak 4726 from cnoeabs.peaks (1.44, 7.31, 132.50 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: HB3 LYS 114 + QD TYR 115 OK 100 100 100 100 2.8-3.9 10260=100, 1.8/10258=88...(28) HB3 LEU 66 - QD TYR 115 far 15 98 15 - 4.9-6.1 Violated in 0 structures by 0.00 A. Peak 4727 from cnoeabs.peaks (1.04, 7.31, 132.50 ppm; 4.57 A): 3 out of 6 assignments used, quality = 0.95: QG2 VAL 53 + QD TYR 115 OK 87 87 100 100 1.8-2.6 2.1/9834=83, 9355/2.2=81...(24) HG3 LYS 114 + QD TYR 115 OK 44 89 50 100 4.6-5.3 2.9/10260=71...(35) QD2 LEU 116 + QD TYR 115 OK 30 60 50 100 4.5-5.1 ~10224=44, ~10684=39...(23) QD2 LEU 69 - QD TYR 115 far 3 63 5 - 4.8-5.5 HB2 LEU 116 - QD TYR 115 far 0 100 0 - 5.1-6.2 QG2 THR 110 - QD TYR 115 far 0 100 0 - 5.7-6.5 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 = 0.92: QG1 VAL 53 + QD TYR 115 OK 90 90 100 100 1.9-3.3 2.1/8236=91, 4722/2.2=87...(22) QG2 ILE 56 + QD TYR 115 OK 21 73 35 83 4.3-5.7 9683/1913=38...(7) HB3 LEU 42 - QD TYR 115 far 0 81 0 - 6.9-7.9 HB2 LEU 64 - QD TYR 115 far 0 60 0 - 7.3-8.7 QD2 LEU 29 - QD TYR 115 far 0 71 0 - 8.7-9.9 QD1 LEU 97 - QD TYR 115 far 0 98 0 - 8.9-9.8 QG1 VAL 63 - QD TYR 115 far 0 89 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 4729 from cnoeabs.peaks (0.59, 7.31, 132.50 ppm; 4.65 A): 1 out of 5 assignments used, quality = 0.89: QD1 LEU 66 + QD TYR 115 OK 89 89 100 100 2.7-3.6 1913=72, 9898/2.5=65...(21) QD1 ILE 56 - QD TYR 115 far 0 100 0 - 5.2-6.4 QD2 LEU 79 - QD TYR 115 far 0 68 0 - 6.9-7.2 QD1 LEU 132 - QD TYR 115 far 0 99 0 - 9.3-9.8 QG2 ILE 58 - QD TYR 115 far 0 92 0 - 9.9-10.6 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 1 assignment used, quality = 0.89: HA PRO 129 + QE TYR 117 OK 89 89 100 100 2.6-2.9 2.3/9530=83...(11) 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 2.6-3.3 8716=93, 9981/2.2=78...(11) QD1 LEU 132 + QD TYR 117 OK 80 80 100 100 4.1-4.8 2.1/9570=82, ~9571=64...(13) QD2 LEU 64 - QD TYR 117 far 0 70 0 - 9.6-9.9 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 2.4-3.3 4734/2.2=81...(15) HG3 LYS 123 - QD TYR 117 far 0 75 0 - 9.2-10.1 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 3.8-4.3 2.1/9571=95, 10294=84...(9) QD1 LEU 66 - QE TYR 117 far 0 100 0 - 9.7-10.4 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 1.8-2.4 2.1/4733=75, 4732/2.2=69...(10) 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 3 assignments used, quality = 1.00: HA LEU 42 + QD TYR 119 OK 98 98 100 100 3.3-4.2 8165=94, 8164/2.2=73...(9) HB3 PHE 45 + QD TYR 119 OK 72 75 100 95 3.5-4.0 2.4/4753=50, ~11501=36...(7) HB2 TYR 117 - QD TYR 119 far 0 96 0 - 7.7-8.0 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 2.9-3.3 11227/2.2=63, 11502=57...(6) HA LEU 42 + QE TYR 119 OK 93 94 100 99 3.4-4.1 8165/2.2=79, 8164=71...(6) HB2 TYR 117 - QE TYR 119 far 0 97 0 - 9.9-10.1 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 2.4-3.1 9391/11087=73...(17) 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 68 100 100 2.4-3.9 3.8/9464=79, 3.8/9434=73...(5) HB2 PHE 43 - QE TYR 119 far 0 90 0 - 8.3-9.0 HB3 TYR 115 - QE TYR 119 far 0 83 0 - 9.0-10.3 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 4 assignments used, quality = 0.89: QD2 LEU 39 + QD PHE 38 OK 76 76 100 100 2.0-2.5 2.1/8126=93...(21) QD2 LEU 66 + QD PHE 38 OK 52 74 75 93 5.3-6.8 ~11157=45, 11158/2.2=39...(11) QD1 LEU 126 - QD PHE 38 far 0 95 0 - 8.3-9.6 QD2 LEU 64 - QD PHE 38 far 0 88 0 - 9.0-9.7 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 4 assignments used, quality = 0.86: QD1 LEU 116 + HZ PHE 38 OK 86 87 100 99 2.5-3.8 2.1/9400=91, 9396=54...(10) QD1 LEU 29 - HZ PHE 38 far 0 95 0 - 6.3-6.7 HB2 LEU 39 - HZ PHE 38 far 0 98 0 - 7.5-7.9 HG3 ARG 35 - HZ PHE 38 far 0 94 0 - 8.2-10.6 Violated in 0 structures by 0.00 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 2.4-3.0 10230/9400=92...(11) QD1 ILE 91 - HZ PHE 38 far 0 61 0 - 9.6-10.1 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 10 assignments used, quality = 1.00: HB2 LEU 26 + QE PHE 43 OK 99 100 100 99 4.3-5.3 ~10883=73, ~10962=66...(10) HA ARG 35 + HZ PHE 67 OK 79 81 100 97 3.9-4.6 9776/2.2=80, 9778/3.8=64...(4) HB VAL 53 + QE PHE 43 OK 77 77 100 100 3.4-4.9 2.1/10632=99...(13) HB3 LYS 36 - QE PHE 43 far 0 91 0 - 6.9-8.0 HG2 PRO 33 - HZ PHE 67 far 0 67 0 - 6.9-8.1 HA ARG 35 - QE PHE 43 far 0 86 0 - 7.8-8.4 HG3 PRO 33 - HZ PHE 67 far 0 89 0 - 8.1-9.6 HB3 GLN 25 - QE PHE 43 far 0 82 0 - 8.3-10.2 HB2 PRO 52 - QE PHE 43 far 0 79 0 - 8.6-9.6 HG2 PRO 118 - QE PHE 43 far 0 96 0 - 8.7-10.3 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 5 assignments used, quality = 0.87: QG2 VAL 53 + QE PHE 43 OK 72 72 100 100 2.3-3.1 2.1/10632=85, 9809=62...(16) QD2 LEU 116 + QE PHE 43 OK 54 75 85 84 3.6-4.8 9900/8394=44...(9) QD2 LEU 69 - QE PHE 43 far 0 77 0 - 7.1-7.8 HB2 LEU 116 - QE PHE 43 far 0 99 0 - 7.5-8.8 QD2 LEU 116 - HZ PHE 67 far 0 70 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 4744 from cnoeabs.peaks (0.89, 6.99, 129.99 ppm; 4.24 A): 2 out of 8 assignments used, quality = 0.93: QG1 VAL 53 + QE PHE 43 OK 82 82 100 100 2.4-3.6 2.1/9809=81, 10632=74...(17) HB3 LEU 42 + QE PHE 43 OK 60 88 90 76 3.9-4.9 3.1/8163=50...(4) QG2 ILE 56 - QE PHE 43 far 0 82 0 - 4.9-6.0 QD2 LEU 29 - QE PHE 43 far 0 59 0 - 6.8-7.3 QD1 LEU 64 - QE PHE 43 far 0 67 0 - 7.4-8.4 QG1 VAL 63 - QE PHE 43 far 0 79 0 - 8.1-8.5 QD2 LEU 29 - HZ PHE 67 far 0 55 0 - 8.3-9.4 HB3 LEU 42 - HZ PHE 67 far 0 83 0 - 9.6-11.3 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 = 0.53: QD2 LEU 39 + QE PHE 43 OK 53 59 100 90 2.7-3.4 2.1/4755=40, 8130/2.2=33...(13) QD2 LEU 39 - HZ PHE 67 far 0 55 0 - 6.7-7.2 QD2 LEU 64 - QE PHE 43 far 0 98 0 - 6.9-7.7 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 1.9-3.1 2.1/10737=61, 8163=55...(13) QD2 LEU 42 - HZ PHE 67 far 0 63 0 - 8.1-9.6 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 93 98 100 95 3.1-3.7 10011/11147=60...(7) HA PHE 106 + HD1 TRP 88 OK 85 88 100 96 4.6-5.5 9232/8926=71...(5) HB3 SER 103 - HD1 TRP 88 far 0 80 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 4748 from cnoeabs.peaks (1.51, 7.16, 118.50 ppm; 5.11 A increased from 4.54 A): 2 out of 3 assignments used, quality = 1.00: HG3 PRO 57 + QE TYR 115 OK 100 100 100 100 4.3-5.0 1.8/9352=86...(8) HD3 LYS 114 + QE TYR 115 OK 75 75 100 100 3.2-5.0 3.0/8140=86, 3.0/8139=86...(24) HG2 ARG 55 - QE TYR 115 lone 1 60 60 2 3.5-7.4 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 4.3-5.0 9884=74, 9848/2.2=64...(10) QD2 LEU 66 + QE TYR 115 OK 84 84 100 100 3.2-4.8 2.1/9903=91, 9907=71...(17) QD2 LEU 39 - QE TYR 115 far 0 86 0 - 6.8-8.1 HB3 LEU 116 - QE TYR 115 far 0 60 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 4750 from cnoeabs.peaks (0.66, 7.31, 132.50 ppm; 4.86 A): 2 out of 5 assignments used, quality = 0.99: QD2 LEU 66 + QD TYR 115 OK 98 98 100 100 1.9-4.5 2.1/1913=80...(29) QD2 LEU 64 + QD TYR 115 OK 46 63 100 73 4.5-4.9 9848=44, 9884/2.2=33...(4) QD2 LEU 39 - QD TYR 115 far 0 99 0 - 5.5-7.0 HB3 LEU 116 - QD TYR 115 far 0 85 0 - 6.3-6.9 QD1 ILE 83 - QD TYR 115 far 0 92 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 4751 from cnoeabs.peaks (2.09, 7.15, 132.91 ppm; 6.39 A): 2 out of 5 assignments used, quality = 0.99: HG2 PRO 118 + QD TYR 117 OK 89 98 100 91 4.6-5.8 ~11703=79, 3.8/9425=32...(4) HB2 PRO 129 + QD TYR 117 OK 87 87 100 100 6.0-6.3 10613/2.2=99, ~10276=91...(13) HD2 ARG 49 - QD TYR 117 poor 15 75 20 - 5.6-8.8 HG2 GLU 122 - QD TYR 117 far 0 89 0 - 8.6-10.4 HB VAL 73 - QD TYR 117 far 0 65 0 - 9.2-9.5 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 5 78 100 6 3.3-6.1 ~1948=4 HZ PHE 43 - QD TYR 119 far 0 94 0 - 8.8-10.3 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 1 assignment used, quality = 0.82: QD PHE 45 + QD TYR 119 OK 82 82 100 100 2.9-3.1 8161/8160=77...(14) 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 2.9-3.4 2.1/4745=99, ~8130=77...(20) QD1 LEU 39 - HZ PHE 67 far 0 90 0 - 7.0-7.5 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 4 assignments used, quality = 0.97: QG2 VAL 53 + HZ PHE 43 OK 94 99 95 100 4.1-5.1 9809/2.2=90...(14) QD2 LEU 26 + HZ PHE 43 OK 59 62 100 95 4.1-4.6 2.1/10598=54...(9) HG2 ARG 35 - HZ PHE 43 far 0 75 0 - 6.8-8.1 HB2 LEU 116 - HZ PHE 43 far 0 96 0 - 9.5-10.7 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 2.0-2.8 4745/2.2=82, 8130=76...(13) QD2 LEU 66 + HZ PHE 43 OK 88 88 100 100 2.1-4.3 8394/2.2=77, 8395=69...(16) QD2 LEU 64 - HZ PHE 43 far 0 82 0 - 7.4-8.5 HB3 LEU 116 - HZ PHE 43 far 0 65 0 - 9.2-10.3 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 = 0.92: HG2 MET 46 + QD PHE 45 OK 76 76 100 100 3.5-5.0 1.8/8172=97, 6388/4.8=69...(9) HE2 LYS 123 + QD PHE 45 OK 66 68 100 97 3.9-5.2 1.8/10330=82, 10331=75...(4) HB2 GLN 47 - QD PHE 45 far 0 79 0 - 7.2-8.1 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 2.2-3.4 10738/2.2=87, 8161=87...(15) 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 = 0.72: HA LEU 116 + QE PHE 45 OK 72 84 100 86 4.5-6.0 11110/9428=55...(5) HA TYR 117 - QE PHE 45 far 0 98 0 - 6.6-6.9 HA THR 51 - QE PHE 45 far 0 72 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 4764 from cnoeabs.peaks (6.22, 6.26, 131.02 ppm; 5.64 A): 2 out of 2 assignments used, quality = 0.96: * 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 51 67 100 75 3.2-4.6 5561/2.2=27...(8) 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 6 assignments used, quality = 0.91: HA PHE 38 + QE PHE 38 OK 91 91 100 100 4.9-5.0 4.7=100 HA GLU 120 - QE PHE 38 lone 6 93 75 8 5.3-6.4 792=4, 4007/804=3, ~10760=1 HG1 THR 74 - QE PHE 38 far 0 90 0 - 7.3-8.0 HB2 SER 44 - QE PHE 38 far 0 92 0 - 9.6-10.3 HA LEU 64 - QE PHE 38 far 0 90 0 - 9.8-10.7 HA CYS 121 - QE PHE 38 far 0 65 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 4766 from cnoeabs.peaks (0.96, 6.26, 131.02 ppm; 5.07 A): 2 out of 5 assignments used, quality = 0.91: QD1 LEU 29 + QE PHE 38 OK 78 92 100 85 4.6-4.9 8407/8397=46...(9) QD1 LEU 116 + QE PHE 38 OK 60 60 100 100 3.4-4.2 4740/2.2=87, ~9400=77...(18) HB2 LEU 39 - QE PHE 38 far 4 79 5 - 5.4-5.6 HG3 ARG 35 - QE PHE 38 far 0 92 0 - 6.0-8.2 QG2 THR 51 - QE PHE 38 far 0 92 0 - 9.6-10.1 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 2.4-2.9 8162/2.2=99...(18) QD1 ILE 91 - QE PHE 38 far 0 72 0 - 9.2-9.8 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 1 assignment used, quality = 0.00: H TRP 17 - HD2 HIS 14 far 0 81 0 - 5.4-8.9 Violated in 20 structures by 2.69 A. Peak 4769 from cnoeabs.peaks (2.14, 7.22, 119.63 ppm; 6.80 A increased from 5.86 A): 1 out of 3 assignments used, quality = 0.30: HB VAL 73 + HE3 TRP 88 OK 30 30 100 100 6.7-6.9 ~8555=95, ~9919=83...(7) HB2 GLN 25 - HE3 TRP 17 far 0 60 0 - 7.7-17.4 HG2 GLN 111 - HE3 TRP 88 far 0 37 0 - 9.6-10.3 Violated in 16 structures by 0.04 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 4.2-4.2 4.2=100 HB3 HIS 10 - HE3 TRP 17 far 4 73 5 - 6.4-16.1 HB2 HIS 10 - HE3 TRP 17 far 4 71 5 - 5.9-14.6 HA2 GLY 78 - HE3 TRP 88 far 0 39 0 - 9.8-10.9 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 3 assignments used, quality = 0.00: HD2 HIS 14 - HE3 TRP 17 far 9 89 10 - 3.7-12.0 HZ PHE 23 - HE3 TRP 17 far 0 100 0 - 7.1-14.9 HE21 GLN 22 - HE3 TRP 17 far 0 83 0 - 9.7-21.4 Violated in 18 structures by 3.59 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 2.8-3.7 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 1 assignment used, quality = 0.99: HZ2 TRP 17 + HZ3 TRP 17 OK 99 99 100 100 4.3-4.3 4.3=100 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 1.9-2.6 5.1=97, 8991/8993=65...(15) HA LYS 76 - HE3 TRP 88 far 0 100 0 - 9.7-10.5 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 3.8-4.2 7076/9004=76, 10086=68...(12) QB ALA 105 + HE3 TRP 88 OK 83 83 100 100 4.8-5.1 10208=74, 11675/7019=70...(10) QD1 LEU 69 + HE3 TRP 88 OK 61 63 100 98 3.6-4.0 8458/2.5=49...(10) HB2 LEU 72 + HE3 TRP 88 OK 41 63 75 87 5.9-6.2 8971/8998=46...(6) QG2 THR 18 - HE3 TRP 17 poor 14 39 55 63 2.0-7.9 10857/4.8=61, 10086=3 HG2 LYS 76 - HE3 TRP 88 far 0 68 0 - 7.0-8.0 HG LEU 64 - HE3 TRP 88 far 0 100 0 - 9.2-10.2 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 9 assignments used, quality = 0.97: QG2 ILE 91 + HE3 TRP 88 OK 85 85 100 100 2.7-3.1 8998=76, 3.3/8993=75...(17) HB2 LEU 108 + HE3 TRP 88 OK 80 81 100 100 3.1-3.4 3.2/10226=76...(13) QD1 LEU 97 - HE3 TRP 88 far 0 65 0 - 5.6-6.3 QG1 VAL 63 - HE3 TRP 17 far 0 39 0 - 7.1-13.2 QD1 ILE 101 - HE3 TRP 88 far 0 78 0 - 7.5-8.2 QG2 ILE 101 - HE3 TRP 88 far 0 71 0 - 8.2-9.2 HB2 LEU 64 - HE3 TRP 88 far 0 97 0 - 8.8-9.9 QG2 VAL 63 - HE3 TRP 17 far 0 29 0 - 9.0-14.3 QG2 VAL 80 - HE3 TRP 88 far 0 93 0 - 10.0-10.5 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 2.1-2.5 2.1/10226=86...(24) QD2 LEU 108 + HE3 TRP 88 OK 97 97 100 100 3.2-3.6 10226=95, 2.1/9914=69...(21) QG2 VAL 73 + HE3 TRP 88 OK 92 92 100 100 3.6-3.8 8970/8998=87...(15) QD1 LEU 72 - HE3 TRP 88 far 0 89 0 - 7.0-7.4 QD2 LEU 72 - HE3 TRP 88 far 0 81 0 - 7.5-7.8 QD1 ILE 136 - HE3 TRP 88 far 0 90 0 - 9.5-10.3 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 2.3-5.2 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 2.4-3.9 11205=87, 3.0/10813=53...(19) Violated in 0 structures by 0.00 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 3.5-4.5 3.8/4789=91...(21) HB2 LEU 66 - QE TYR 27 far 0 79 0 - 7.5-9.4 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 = 0.92: HB3 LEU 39 + QE TYR 27 OK 92 97 100 94 3.4-5.1 6279/8137=69...(6) HB2 ARG 35 - QE TYR 27 far 0 55 0 - 6.3-7.9 Violated in 0 structures by 0.00 A. Peak 4792 from cnoeabs.peaks (7.81, 7.20, 132.95 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: H TYR 27 + QD TYR 27 OK 97 97 100 100 2.3-3.6 4.6=100 H LEU 26 + QD TYR 27 OK 89 90 100 99 3.9-5.5 3.9/6098=77, 290/2.6=45...(16) 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 2 assignments used, quality = 0.00: HA HIS 14 - QD PHE 23 far 4 90 5 - 6.0-12.6 HA ASP 13 - QD PHE 23 far 0 98 0 - 9.6-13.3 Violated in 20 structures by 2.97 A. Peak 4794 from cnoeabs.peaks (3.19, 6.94, 131.64 ppm; 5.04 A): 0 out of 2 assignments used, quality = 0.00: HD2 ARG 55 - QD PHE 23 far 0 99 0 - 5.8-10.4 HD3 ARG 55 - QD PHE 23 far 0 100 0 - 6.2-11.0 Violated in 20 structures by 2.89 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 0 62 0 - 7.9-11.2 Violated in 20 structures by 2.74 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 2.4-3.4 3.1/10430=88...(11) QD2 LEU 64 - QD PHE 23 far 0 86 0 - 8.0-8.7 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 = 0.98: QD1 ILE 58 + QD PHE 23 OK 98 99 100 99 3.2-5.2 9813/3.8=88...(5) QG2 ILE 58 - QD PHE 23 poor 11 67 45 36 5.3-7.3 8272/8238=35 QD1 LEU 66 - QD PHE 23 far 0 73 0 - 7.6-8.4 Violated in 0 structures by 0.00 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 99 99 100 100 2.2-3.4 10635/2.2=100...(8) QD2 LEU 29 + QD PHE 23 OK 73 94 100 77 4.8-5.7 10537/8097=57...(4) QG2 VAL 63 + QD PHE 23 OK 70 70 100 100 2.2-3.1 2.1/8238=100, ~10635=93...(11) QG1 VAL 53 + QD PHE 23 OK 64 100 95 67 5.1-7.1 9869/4796=47...(6) HB2 LEU 64 - QD PHE 23 far 0 88 0 - 8.6-9.6 QD1 LEU 97 - QD PHE 23 far 0 80 0 - 9.2-10.5 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 3 assignments used, quality = 1.00: HG13 ILE 56 + QD PHE 23 OK 99 100 100 100 4.2-5.8 3.2/10605=93...(4) HG12 ILE 56 + QD PHE 23 OK 99 100 100 100 2.9-5.3 3.2/10605=93...(3) QD1 LEU 26 + QD PHE 23 OK 84 84 100 100 3.8-4.8 2.1/10555=96...(8) 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 3.3-6.6 HA GLN 62 - QE PHE 23 lone 2 78 95 2 5.6-7.8 Violated in 0 structures by 0.00 A. Peak 4803 from cnoeabs.peaks (0.90, 6.61, 130.73 ppm; 6.53 A): 2 out of 6 assignments used, quality = 1.00: QG1 VAL 63 + QE PHE 23 OK 98 98 100 100 2.0-4.4 9836/2.2=99, 8238/2.2=96...(5) QG2 VAL 63 + QE PHE 23 OK 69 69 100 100 2.0-3.4 2.1/10635=95, ~9836=92...(8) QG1 VAL 53 - QE PHE 23 poor 19 99 85 23 5.1-7.4 4798/2.2=16, 11198/2.2=6 QD2 LEU 29 - QE PHE 23 lone 18 92 100 20 5.8-6.8 4798/2.2=18 HB2 LEU 64 - QE PHE 23 far 0 86 0 - 7.3-9.3 QD1 LEU 97 - QE PHE 23 far 0 78 0 - 8.5-10.3 Violated in 0 structures by 0.00 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 0 assignments used, quality = 0.00: Peak 4807 from cnoeabs.peaks (0.88, 6.88, 129.56 ppm; 6.70 A): 2 out of 5 assignments used, quality = 0.96: QG2 ILE 56 + HZ PHE 23 OK 85 86 100 100 3.6-5.3 3.1/11199=92, 11200=78...(5) QG1 VAL 63 + HZ PHE 23 OK 75 75 100 100 3.7-5.5 2.1/9835=99...(10) QG1 VAL 53 - HZ PHE 23 poor 15 77 40 48 5.2-8.9 9869/11199=37...(3) QD1 LEU 64 - HZ PHE 23 far 0 72 0 - 8.9-10.7 QD1 LEU 97 - HZ PHE 23 far 0 99 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 4809 from cnoeabs.peaks (3.14, 6.68, 118.75 ppm; 6.80 A increased from 6.48 A): 1 out of 1 assignment used, quality = 0.96: HA LEU 39 + QE TYR 27 OK 96 97 100 100 5.8-6.9 3.0/4791=91, 3.6/8137=89...(4) Violated in 9 structures by 0.02 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 0 95 0 - 6.4-8.8 H LEU 29 - QE TYR 27 far 0 75 0 - 7.6-7.8 Violated in 20 structures by 2.12 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 3.5-4.5 3.8/4789=91...(21) HB2 LEU 66 - QE TYR 27 far 0 86 0 - 7.5-9.4 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 lone 1 96 30 2 5.2-7.1 QD1 LEU 66 - QE TYR 27 far 0 85 0 - 8.8-10.3 Violated in 16 structures by 0.73 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 - 6.1-9.8 Violated in 18 structures by 2.82 A. Peak 4814 from cnoeabs.peaks (4.18, 7.35, 131.53 ppm; 6.80 A): 3 out of 5 assignments used, quality = 0.98: HA PHE 43 + QD PHE 43 OK 94 94 100 100 2.0-2.1 3.1=100 HB3 SER 44 + QD PHE 43 OK 42 71 90 66 5.5-7.1 6353/5.0=33, ~9814=22...(4) HB2 SER 44 + QD PHE 43 OK 41 71 100 59 5.9-6.6 6353/5.0=34, ~11500=21...(4) HA PHE 38 - QD PHE 43 far 0 90 0 - 7.7-8.0 HA PHE 67 - QD PHE 43 far 0 98 0 - 8.0-8.7 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 2 assignments used, quality = 0.00: HG3 PRO 118 - QD PHE 43 far 0 78 0 - 8.3-10.0 HG LEU 29 - QD PHE 43 far 0 100 0 - 9.3-10.0 Violated in 20 structures by 1.56 A. Peak 4816 from cnoeabs.peaks (1.03, 7.35, 131.53 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.91: QG2 VAL 53 + QD PHE 43 OK 71 71 100 100 1.9-2.4 ~10632=98, 2.1/10631=95...(21) QD2 LEU 116 + QD PHE 43 OK 69 78 100 88 4.6-5.4 10687/3.8=52...(4) HB2 LEU 116 - QD PHE 43 far 0 99 0 - 8.4-9.4 QD2 LEU 69 - QD PHE 43 far 0 80 0 - 8.6-9.1 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 1 assignment used, quality = 0.31: HA ASP 40 + HZ PHE 43 OK 31 60 100 52 5.7-6.8 875/5.8=31, ~803=16...(4) Violated in 1 structures by 0.00 A. Peak 4818 from cnoeabs.peaks (4.27, 6.99, 129.99 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: 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 4.0-4.8 ~8395=92, 2.1/8394=80...(13) QG1 VAL 71 + HZ PHE 67 OK 74 77 100 97 4.3-5.3 2.1/8525=80, ~8523=48...(4) QD1 ILE 58 - QE PHE 43 far 0 99 0 - 8.4-9.4 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 4.8-6.0 9904/2.2=92, ~8394=83...(9) QD1 ILE 56 + HZ PHE 43 OK 61 62 100 98 3.4-4.2 10911/10962=72...(5) QD1 ILE 58 - HZ PHE 43 far 0 96 0 - 8.5-9.7 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 4.2-6.1 1.8/10667=96...(10) HG2 GLU 122 + QD PHE 45 OK 70 74 95 100 4.3-6.9 ~9445=84, ~9445=83...(13) HG2 PRO 118 + QD PHE 45 OK 55 55 100 100 3.3-4.3 ~9426=85, ~10301=74...(14) HB2 PRO 52 - QD PHE 45 far 0 88 0 - 7.9-9.2 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 3 assignments used, quality = 1.00: HB3 GLU 122 + QE PHE 45 OK 97 97 100 100 3.7-4.5 10247=99, 10322/2.2=99...(15) HB2 PRO 118 + QE PHE 45 OK 89 89 100 100 1.9-3.3 1.8/10301=97...(14) HB3 PRO 52 - QE PHE 45 far 0 98 0 - 9.9-11.2 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 5 assignments used, quality = 1.00: HG2 PRO 118 + QE PHE 45 OK 97 97 100 100 1.9-2.0 1.8/11550=97...(15) HG2 GLU 122 + QE PHE 45 OK 97 97 100 100 2.8-5.1 3.0/10321=99...(14) HD2 ARG 49 + QE PHE 45 OK 92 92 100 100 3.1-5.0 1.8/9828=100...(13) HB VAL 53 - QE PHE 45 far 0 88 0 - 8.6-10.5 HB2 PRO 52 - QE PHE 45 far 0 59 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 4826 from cnoeabs.peaks (4.15, 7.01, 129.36 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.31: HA PHE 38 + HZ PHE 67 OK 31 53 60 96 6.6-8.2 ~8109=75, ~9810=74...(4) HA GLU 120 - HZ PHE 45 far 0 98 0 - 7.2-8.0 HG1 THR 74 - HZ PHE 67 far 0 52 0 - 9.1-9.8 HA3 GLY 125 - HZ PHE 45 far 0 100 0 - 9.9-12.8 HB2 SER 44 - HZ PHE 45 far 0 99 0 - 9.9-10.5 Violated in 9 structures by 0.41 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 2.7-3.5 9429=100, 9428/2.2=100...(13) HD3 ARG 49 + HZ PHE 45 OK 100 100 100 100 2.8-5.0 9828/2.2=100...(13) HE3 LYS 34 + HZ PHE 67 OK 37 43 95 90 4.5-7.1 ~10800=66, ~9800=66 HE2 LYS 34 + HZ PHE 67 OK 31 36 95 90 4.7-6.8 ~10800=66, ~9800=66 HB3 ASP 30 - HZ PHE 67 lone 4 56 55 14 4.2-7.5 8450/4828=12 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 1.9-2.5 9426/2.2=100, ~10301=84...(17) HB3 GLU 122 + HZ PHE 45 OK 73 73 100 100 3.3-4.7 ~9446=91, ~9446=90...(15) QE MET 68 + HZ PHE 67 OK 58 59 100 98 5.5-6.8 8414/3.8=94...(5) 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 1 assignment used, quality = 0.71: H TYR 70 + QD TYR 70 OK 71 71 100 100 2.9-4.2 4.4=100 Violated in 0 structures by 0.00 A. Peak 4830 from cnoeabs.peaks (7.25, 7.13, 131.28 ppm; 3.02 A): 1 out of 2 assignments used, quality = 0.49: QD PHE 45 + QE PHE 45 OK 49 49 100 100 2.2-2.2 2.2=100 ! HZ PHE 106 - QD PHE 106 far 0 95 0 - 3.8-3.8 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 = 0.27: QG2 THR 110 + QE PHE 106 OK 27 98 100 28 3.8-4.8 9278=26 HG3 LYS 114 - QE PHE 106 far 0 92 0 - 8.9-10.0 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 = 0.79: * HA PRO 12 + H ASP 13 OK 79 100 85 93 2.3-3.5 75=82, 10280/6012=16...(8) Violated in 3 structures by 0.11 A. Peak 6004 from nnoeabs.peaks (1.76, 8.35, 119.98 ppm; 4.50 A increased from 3.79 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 12 + H ASP 13 OK 100 100 100 100 3.3-4.5 3.9=100 Violated in 1 structures by 0.00 A. Peak 6005 from nnoeabs.peaks (2.22, 8.35, 119.98 ppm; 4.61 A increased from 3.88 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 12 + H ASP 13 OK 100 100 100 100 1.9-4.5 3.9=100 Violated in 0 structures by 0.00 A. Peak 6006 from nnoeabs.peaks (1.92, 8.35, 119.98 ppm; 5.07 A increased from 4.51 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 12 + H ASP 13 OK 100 100 100 100 1.8-5.0 3.8/6003=90, 99=82...(5) HG3 PRO 12 - H ASP 13 far 15 100 15 - 3.3-5.8 HB2 GLN 62 - H ASP 13 far 0 100 0 - 6.9-10.8 Violated in 0 structures by 0.00 A. Peak 6007 from nnoeabs.peaks (1.92, 8.35, 119.98 ppm; 5.07 A increased from 4.51 A): 1 out of 3 assignments used, quality = 1.00: HG2 PRO 12 + H ASP 13 OK 100 100 100 100 1.8-5.0 3.8/6003=90, 107=82...(5) ! HG3 PRO 12 - H ASP 13 far 15 100 15 - 3.3-5.8 HB2 GLN 62 - H ASP 13 far 0 100 0 - 6.9-10.8 Violated in 0 structures by 0.00 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 2.8-5.2 3.6/6003=100...(5) 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 3.9-5.3 3.6/6003=100...(4) HA LYS 61 + H ASP 13 OK 35 63 55 100 4.9-6.9 ~8005=69, ~8005=69...(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 0 71 0 - 4.6-5.4 Violated in 0 structures by 0.00 A. Peak 6011 from nnoeabs.peaks (2.52, 8.35, 119.98 ppm; 3.40 A increased from 3.20 A): 1 out of 2 assignments used, quality = 0.98: * HB2 ASP 13 + H ASP 13 OK 98 100 100 98 2.5-3.5 113=86, 1.8/6012=75...(4) HB2 ASP 16 - H ASP 13 far 0 63 0 - 4.2-11.5 Violated in 1 structures by 0.01 A. Peak 6012 from nnoeabs.peaks (2.68, 8.35, 119.98 ppm; 3.26 A): 1 out of 2 assignments used, quality = 0.83: * HB3 ASP 13 + H ASP 13 OK 83 100 90 92 2.3-3.6 1.8/6011=66, 3.8=64...(4) HB3 ASP 16 - H ASP 13 far 0 96 0 - 4.6-11.8 Violated in 2 structures by 0.04 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 2 assignments used, quality = 1.00: * HA ASP 13 + H HIS 14 OK 100 100 100 100 2.1-3.5 3.6=100 HA HIS 14 + H HIS 14 OK 71 71 100 100 2.3-2.9 3.0=100 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 3.0-4.5 4.5=100 HB2 ASP 16 - H HIS 14 far 0 63 0 - 5.3-9.6 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 2 assignments used, quality = 1.00: * HB3 ASP 13 + H HIS 14 OK 100 100 100 100 2.7-4.6 4.5=100 HB3 ASP 16 - H HIS 14 far 10 96 10 - 5.2-10.6 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 2.3-2.9 3.0=100 HA ASP 13 + H HIS 14 OK 71 71 100 100 2.1-3.5 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): 1 out of 3 assignments used, quality = 1.00: * HB2 HIS 14 + H HIS 14 OK 100 100 100 100 2.5-4.1 3.9=100 HE2 LYS 61 - H HIS 14 poor 17 99 40 42 2.9-9.6 9858/3.6=41 HE3 LYS 61 - H HIS 14 poor 14 99 35 42 3.5-9.4 9858/3.6=40 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 2.3-3.8 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 1.9-4.4 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 2 assignments used, quality = 1.00: * HA ASP 16 + H ASP 16 OK 100 100 100 100 2.3-2.9 3.0=100 HA HIS 10 - H ASP 16 far 0 96 0 - 9.6-15.9 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 2.4-3.6 4.0=88 HB2 ASP 13 - H ASP 16 far 9 63 15 - 2.5-10.4 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 2.4-4.1 4.0=100 HB3 ASP 13 - H ASP 16 far 10 96 10 - 2.7-10.2 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 2 assignments used, quality = 1.00: * H TRP 17 + H ASP 16 OK 100 100 100 100 1.9-4.5 4.6=100 H LEU 26 - H ASP 16 far 0 97 0 - 9.6-15.6 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 1.9-4.5 4.6=100 H TYR 115 - H TYR 119 far 0 21 0 - 7.5-7.8 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 2.1-3.4 3.6=100 HA PRO 129 - H ALA 135 far 0 34 0 - 8.2-8.3 HA ASN 139 - H ALA 135 far 0 24 0 - 8.8-9.3 HA PRO 129 - H TYR 119 far 0 29 0 - 9.6-10.6 HA ARG 124 - H TYR 119 far 0 35 0 - 9.7-10.2 HA HIS 10 - H TRP 17 far 0 96 0 - 9.8-16.1 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 3.3-4.7 4.6=100 HB2 ASP 13 - H TRP 17 far 9 63 15 - 4.7-11.7 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 3.3-4.6 4.6=100 HB2 ASP 137 + H ALA 135 OK 42 42 100 100 5.3-5.8 4651/3.6=96...(7) HB3 CYS 121 - H TYR 119 poor 15 32 65 71 5.7-7.7 9415/3.6=71 HB3 MET 46 - H TYR 119 poor 13 22 60 - 4.4-6.9 HB3 ASP 13 - H TRP 17 far 5 96 5 - 4.8-10.8 HB2 ASN 84 - H ALA 135 far 0 32 0 - 6.9-7.2 HB3 TYR 115 - H TYR 119 far 0 35 0 - 7.3-8.1 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 1 assignment used, quality = 1.00: * HA TRP 17 + H TRP 17 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6047 from nnoeabs.peaks (3.15, 7.84, 121.56 ppm; 4.35 A): 1 out of 5 assignments used, quality = 1.00: * HB2 TRP 17 + H TRP 17 OK 100 100 100 100 2.3-4.0 4.0=100 HA VAL 80 - H ALA 135 far 0 31 0 - 5.1-5.3 HD2 ARG 55 - H TRP 17 far 0 65 0 - 6.6-17.0 HB2 TYR 70 - H TYR 119 far 0 35 0 - 7.8-9.7 HA LEU 39 - H TYR 119 far 0 32 0 - 10.0-10.7 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 2 assignments used, quality = 1.00: * HB3 TRP 17 + H TRP 17 OK 100 100 100 100 2.6-3.9 4.0=100 HD3 ARG 109 - H ALA 135 far 0 37 0 - 7.6-9.6 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 = 0.84: * HD1 TRP 17 + H TRP 17 OK 84 100 100 84 1.9-3.8 5.9=75, 10953/4.6=36 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 2.6-4.9 201/1.7=93, 5.5=72...(9) HA LEU 26 - HE21 GLN 25 poor 16 63 25 - 4.4-7.9 HA VAL 63 - HE21 GLN 25 far 0 89 0 - 7.1-9.6 HA LYS 24 - HE21 GLN 25 far 0 89 0 - 7.2-9.5 Violated in 0 structures by 0.00 A. Peak 6060 from nnoeabs.peaks (2.17, 6.89, 111.59 ppm; 5.35 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLN 25 + HE21 GLN 25 OK 100 100 100 100 3.9-5.2 4.4=100 HG LEU 29 + HE21 GLN 25 OK 78 98 80 100 4.2-8.3 2.1/10936=98, ~8073=79...(15) HB2 MET 46 - HE22 GLN 47 far 0 26 0 - 7.9-11.0 Violated in 0 structures by 0.00 A. Peak 6061 from nnoeabs.peaks (2.10, 6.89, 111.59 ppm; 5.49 A increased from 5.17 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLN 25 + HE21 GLN 25 OK 100 100 100 100 4.1-5.2 4.4=100 HB3 GLN 62 - HE21 GLN 25 far 7 65 10 - 4.3-8.4 HB2 LEU 26 - HE21 GLN 25 far 0 76 0 - 6.6-9.5 HB VAL 53 - HE22 GLN 47 far 0 51 0 - 7.3-11.9 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 4 assignments used, quality = 1.00: * HG2 GLN 25 + HE21 GLN 25 OK 100 100 100 100 3.4-4.1 3.5=100 HG3 GLN 25 + HE21 GLN 25 OK 92 92 100 100 2.2-4.0 3.5=100 HB2 GLN 47 - HE22 GLN 47 poor 13 26 50 - 3.4-4.7 HG2 MET 46 - HE22 GLN 47 far 0 51 0 - 7.2-10.5 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 7 assignments used, quality = 1.00: * HG3 GLN 25 + HE21 GLN 25 OK 100 100 100 100 2.2-4.0 3.5=100 HG2 GLN 25 + HE21 GLN 25 OK 93 93 100 100 3.4-4.1 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 3.5-4.1 3.5=100 HG2 MET 68 - HE21 GLN 25 far 0 60 0 - 6.5-10.6 HG2 MET 46 - HE22 GLN 47 far 0 45 0 - 7.2-10.5 QE MET 46 - HE22 GLN 47 far 0 41 0 - 7.3-9.6 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 3 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 0 68 0 - 3.8-6.6 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 2.6-4.2 201=100, 6059/1.7=74...(7) HA LEU 26 + HE22 GLN 25 OK 33 63 55 95 4.2-6.7 10851/8073=63...(13) HA VAL 63 - HE22 GLN 25 far 0 89 0 - 6.7-9.8 HA LYS 24 - HE22 GLN 25 far 0 89 0 - 7.1-9.0 Violated in 0 structures by 0.00 A. Peak 6067 from nnoeabs.peaks (2.17, 7.50, 111.59 ppm; 5.05 A increased from 4.75 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLN 25 + HE22 GLN 25 OK 100 100 100 100 4.1-5.1 4.4=100 HG LEU 29 + HE22 GLN 25 OK 64 98 65 100 3.5-6.8 2.1/8073=94, ~10936=74...(15) HB2 MET 46 - HE21 GLN 47 far 0 26 0 - 6.8-10.5 Violated in 0 structures by 0.00 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 3.4-4.7 4.4=100 HB3 GLN 62 - HE22 GLN 25 far 7 65 10 - 4.2-8.6 HB2 LEU 26 - HE22 GLN 25 far 0 76 0 - 6.4-8.5 HB VAL 53 - HE21 GLN 47 far 0 51 0 - 6.5-11.7 HD2 ARG 49 - HE21 GLN 47 far 0 30 0 - 9.7-11.9 HB3 LYS 61 - HE22 GLN 25 far 0 78 0 - 9.7-14.6 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 5 assignments used, quality = 0.99: HG3 GLN 25 + HE22 GLN 25 OK 92 92 100 100 2.1-3.5 3.5=100 * HG2 GLN 25 + HE22 GLN 25 OK 90 100 90 100 2.1-4.0 3.5=100 HB2 GLN 47 - HE21 GLN 47 poor 14 26 55 - 1.9-4.5 HG2 MET 46 - HE21 GLN 47 far 0 51 0 - 6.2-9.9 HG2 MET 59 - HE22 GLN 25 far 0 100 0 - 9.8-14.2 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 8 assignments used, quality = 1.00: * HG3 GLN 25 + HE22 GLN 25 OK 100 100 100 100 2.1-3.5 3.5=100 HG2 GLN 25 + HE22 GLN 25 OK 84 93 90 100 2.1-4.0 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 2.2-3.5 3.5=100 HG2 MET 46 - HE21 GLN 47 far 0 45 0 - 6.2-9.9 HG2 MET 68 - HE22 GLN 25 far 0 60 0 - 6.7-8.9 QE MET 46 - HE21 GLN 47 far 0 41 0 - 6.8-9.5 HG2 MET 59 - HE22 GLN 25 far 0 87 0 - 9.8-14.2 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 6 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 - 4.0-7.3 HD2 HIS 14 - HE22 GLN 25 far 0 100 0 - 7.3-20.3 HZ PHE 23 - HE22 GLN 25 far 0 95 0 - 8.8-12.7 HE21 GLN 22 - HE22 GLN 25 far 0 99 0 - 9.1-13.0 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 3.6-3.6 3.6=100 HA GLN 25 + H TYR 27 OK 70 74 100 94 3.9-4.1 11460/3.1=60, 202=46...(13) HA LEU 26 + H LEU 26 OK 63 63 100 100 2.7-2.8 2.9=100 HA LYS 24 + H TYR 27 OK 59 60 100 99 3.2-3.4 11347=82, 11314/3.9=41...(10) HA LEU 26 + H TYR 27 OK 39 39 100 100 3.4-3.5 3.6=100 HA LYS 24 + H LEU 26 OK 37 89 55 77 4.1-4.8 11347/3.9=42...(6) HA VAL 63 - H LEU 26 far 0 89 0 - 7.2-7.9 HA VAL 63 - H TYR 27 far 0 60 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 6074 from nnoeabs.peaks (2.17, 7.83, 117.77 ppm; 4.29 A): 3 out of 4 assignments used, quality = 1.00: * HB2 GLN 25 + H LEU 26 OK 100 100 100 100 2.2-3.7 4.6=79, 9830/8367=52...(24) HG LEU 29 + H LEU 26 OK 98 98 100 100 4.1-4.4 9769/2.9=69, ~10851=46...(18) HG LEU 29 + H TYR 27 OK 68 70 100 96 3.8-4.2 9769/3.6=60...(12) HB2 GLN 25 - H TYR 27 poor 15 74 20 - 4.5-5.4 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 7 assignments used, quality = 1.00: * HB3 GLN 25 + H LEU 26 OK 97 100 100 97 2.2-3.7 4.6=51, 9829/8367=49...(22) HB2 LEU 26 + H LEU 26 OK 76 76 100 100 2.2-2.4 3.9=85, 3.0/6083=58...(17) HB2 LEU 26 + H TYR 27 OK 42 49 100 86 2.9-3.1 4.6=51, 1.8/251=29...(14) HB3 GLN 25 - H TYR 27 far 0 74 0 - 4.5-5.5 HB3 LYS 36 - H TYR 27 far 0 73 0 - 6.9-7.6 HB3 GLN 62 - H LEU 26 far 0 65 0 - 8.2-10.3 HB3 LYS 36 - H LEU 26 far 0 100 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 6076 from nnoeabs.peaks (2.38, 7.83, 117.77 ppm; 5.47 A): 3 out of 4 assignments used, quality = 1.00: * HG2 GLN 25 + H LEU 26 OK 100 100 100 100 4.0-4.7 198/3.6=46, 2.9/218=45...(24) HG3 GLN 25 + H LEU 26 OK 92 92 100 100 3.2-4.1 9775/2.9=48, 2.9/218=45...(23) HG3 GLN 25 + H TYR 27 OK 60 63 100 96 5.1-5.7 9775/3.6=44, 3.9/202=38...(11) HG2 GLN 25 - H TYR 27 far 0 74 0 - 5.9-6.8 Violated in 0 structures by 0.00 A. Peak 6077 from nnoeabs.peaks (2.40, 7.83, 117.77 ppm; 5.47 A): 3 out of 6 assignments used, quality = 1.00: * HG3 GLN 25 + H LEU 26 OK 100 100 100 100 3.2-4.1 9775/2.9=53, 199/3.6=46...(23) HG2 GLN 25 + H LEU 26 OK 93 93 100 100 4.0-4.7 2.9/218=45, 199/3.6=42...(24) HG3 GLN 25 + H TYR 27 OK 72 74 100 96 5.1-5.7 9775/3.6=48, 3.9/202=38...(11) HG2 GLN 25 - H TYR 27 far 0 64 0 - 5.9-6.8 HG2 MET 68 - H LEU 26 far 0 60 0 - 8.8-9.6 HG2 MET 68 - H TYR 27 far 0 38 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 6078 from nnoeabs.peaks (6.89, 7.83, 117.77 ppm; 5.48 A): 4 out of 10 assignments used, quality = 0.96: H LEU 29 + H LEU 26 OK 84 89 100 94 5.3-5.7 10850/2.9=43...(10) H LEU 29 + H TYR 27 OK 59 60 100 99 4.1-4.3 6115/3.1=79, ~10838=48...(12) * HE21 GLN 25 + H LEU 26 OK 25 100 25 99 4.7-7.2 6059/3.6=72, 4.4/218=36...(14) HE21 GLN 22 + H TYR 27 OK 24 72 50 66 4.1-7.4 1.7/10985=55, 11206/4.6=24 HE21 GLN 25 - H TYR 27 poor 19 74 25 - 5.3-8.6 HE21 GLN 22 - H LEU 26 poor 6 99 25 25 4.5-8.8 1.7/10985=19, 11206/4792=6 HZ PHE 23 - H LEU 26 far 0 95 0 - 6.5-7.8 HD2 HIS 14 - H LEU 26 far 0 100 0 - 7.4-19.6 HZ PHE 23 - H TYR 27 far 0 66 0 - 8.8-10.3 HD2 HIS 14 - H TYR 27 far 0 74 0 - 9.3-22.3 Violated in 0 structures by 0.00 A. Peak 6080 from nnoeabs.peaks (4.07, 7.83, 117.77 ppm; 3.61 A): 4 out of 6 assignments used, quality = 1.00: * HA LEU 26 + H LEU 26 OK 100 100 100 100 2.7-2.8 2.9=100 HA LEU 26 + H TYR 27 OK 74 74 100 100 3.4-3.5 3.6=100 HA LYS 24 + H TYR 27 OK 64 68 100 94 3.2-3.4 11347=65, 11314/3.9=34...(10) HA GLN 25 + H LEU 26 OK 63 63 100 100 3.6-3.6 3.6=100 HA GLN 25 - H TYR 27 far 6 39 15 - 3.9-4.1 HA LYS 24 - H LEU 26 far 0 97 0 - 4.1-4.8 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 9 assignments used, quality = 1.00: * HB2 LEU 26 + H LEU 26 OK 100 100 100 100 2.2-2.4 3.9=87, 3.0/6083=59...(17) HB3 GLN 25 + H LEU 26 OK 73 76 100 96 2.2-3.7 4.6=52, 9829/8367=40...(22) HB2 LEU 26 + H TYR 27 OK 65 74 100 87 2.9-3.1 4.6=52, 1.8/251=29...(14) HB3 GLN 25 - H TYR 27 far 0 49 0 - 4.5-5.5 HB3 LYS 36 - H TYR 27 far 0 58 0 - 6.9-7.6 HA ARG 35 - H TYR 27 far 0 63 0 - 7.6-8.8 HB3 GLN 62 - H LEU 26 far 0 100 0 - 8.2-10.3 HA ARG 35 - H LEU 26 far 0 92 0 - 9.3-10.3 HB3 LYS 36 - H LEU 26 far 0 87 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 6082 from nnoeabs.peaks (1.64, 7.83, 117.77 ppm; 3.70 A increased from 3.48 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 26 + H LEU 26 OK 100 100 100 100 3.5-3.6 3.9=86, 3.0/6083=59...(15) HB3 LEU 26 + H TYR 27 OK 63 74 100 85 3.4-3.9 4.6=51, 1.8/6081=20...(11) HD2 LYS 24 - H TYR 27 far 0 72 0 - 4.1-6.8 HD2 LYS 24 - H LEU 26 far 0 99 0 - 5.0-7.9 HB3 LEU 64 - H LEU 26 far 0 85 0 - 8.7-9.8 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 3 assignments used, quality = 1.00: * HG LEU 26 + H LEU 26 OK 100 100 100 100 2.5-3.4 2.1/6085=60, 2.1/6084=53...(17) HG LEU 26 - H TYR 27 far 0 74 0 - 4.7-5.0 HB2 LEU 95 - H LEU 26 far 0 76 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 6084 from nnoeabs.peaks (1.18, 7.83, 117.77 ppm; 4.17 A increased from 3.92 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 26 + H LEU 26 OK 100 100 100 100 4.0-4.2 2.1/6083=84, 2.1/6085=78...(14) QD1 LEU 26 - H TYR 27 far 0 74 0 - 4.8-5.1 HG12 ILE 56 - H LEU 26 far 0 78 0 - 6.6-7.3 HG13 ILE 56 - H LEU 26 far 0 81 0 - 6.9-7.8 HG12 ILE 56 - H TYR 27 far 0 51 0 - 8.6-9.6 HG13 ILE 56 - H TYR 27 far 0 53 0 - 8.9-9.7 Violated in 2 structures by 0.00 A. Peak 6085 from nnoeabs.peaks (1.08, 7.83, 117.77 ppm; 3.90 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 26 + H LEU 26 OK 100 100 100 100 2.3-3.2 2.1/6083=77, 2.1/6084=64...(19) QD2 LEU 26 - H TYR 27 far 0 74 0 - 4.3-4.5 HG2 ARG 35 - H TYR 27 far 0 73 0 - 4.8-7.2 HG2 ARG 35 - H LEU 26 far 0 100 0 - 6.6-8.3 QG2 VAL 53 - H LEU 26 far 0 81 0 - 9.3-10.4 Violated in 0 structures by 0.00 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): 5 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 92 97 100 95 3.2-3.4 11347=69, 11314/6096=39...(10) HA LEU 26 + H LEU 26 OK 74 74 100 100 2.7-2.8 2.9=100 HA GLN 25 + H TYR 27 OK 43 63 95 73 3.9-4.1 11460/3.1=24, 202=20...(12) HA GLN 25 + H LEU 26 OK 39 39 100 100 3.6-3.6 3.6=100 HA LYS 24 - H LEU 26 far 0 68 0 - 4.1-4.8 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 9 assignments used, quality = 0.99: * HB2 LEU 26 + H TYR 27 OK 92 100 100 92 2.9-3.1 4.6=58, 1.8/6091=39...(14) HB2 LEU 26 + H LEU 26 OK 74 74 100 100 2.2-2.4 3.9=98, 3.0/6092=52...(17) HB3 GLN 25 + H LEU 26 OK 47 49 100 96 2.2-3.7 4.6=58, 9829/8367=45...(20) HB3 GLN 25 - H TYR 27 far 0 76 0 - 4.5-5.5 HB3 LYS 36 - H TYR 27 far 0 87 0 - 6.9-7.6 HA ARG 35 - H TYR 27 far 0 92 0 - 7.6-8.8 HB3 GLN 62 - H LEU 26 far 0 74 0 - 8.2-10.3 HA ARG 35 - H LEU 26 far 0 63 0 - 9.3-10.3 HB3 LYS 36 - H LEU 26 far 0 58 0 - 9.3-9.9 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 = 0.98: * HB3 LEU 26 + H TYR 27 OK 94 100 100 94 3.4-3.9 4.6=67, 1.8/6090=35...(11) HB3 LEU 26 + H LEU 26 OK 74 74 100 100 3.5-3.6 3.9=100 HD2 LYS 24 - H TYR 27 far 10 99 10 - 4.1-6.8 HD2 LYS 24 - H LEU 26 far 0 72 0 - 5.0-7.9 HB3 LEU 64 - H LEU 26 far 0 56 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 6092 from nnoeabs.peaks (1.69, 7.82, 117.34 ppm; 4.21 A): 1 out of 3 assignments used, quality = 0.74: HG LEU 26 + H LEU 26 OK 74 74 100 100 2.5-3.4 2.1/282=53, 5.3=50...(16) ! HG LEU 26 - H TYR 27 far 0 100 0 - 4.7-5.0 HB2 LEU 95 - H LEU 26 far 0 49 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 6093 from nnoeabs.peaks (1.18, 7.82, 117.34 ppm; 5.23 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 26 + H TYR 27 OK 100 100 100 100 4.8-5.1 268/3.6=86, 274=50...(11) QD1 LEU 26 + H LEU 26 OK 74 74 100 100 4.0-4.2 4.8=100 HG12 ILE 56 - H LEU 26 far 0 51 0 - 6.6-7.3 HG13 ILE 56 - H LEU 26 far 0 53 0 - 6.9-7.8 HG12 ILE 56 - H TYR 27 far 0 78 0 - 8.6-9.6 HG13 ILE 56 - H TYR 27 far 0 81 0 - 8.9-9.7 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 4.3-4.5 276/3.6=82, 275/3.9=52...(14) QD2 LEU 26 + H LEU 26 OK 74 74 100 100 2.3-3.2 5.0=100 HG2 ARG 35 + H TYR 27 OK 23 100 25 94 4.8-7.2 8044/3.0=46, ~8045=40...(11) HG2 ARG 35 - H LEU 26 far 0 73 0 - 6.6-8.3 QG2 VAL 53 - H LEU 26 far 0 53 0 - 9.3-10.4 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 far 0 74 0 - 5.3-5.4 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 7 assignments used, quality = 1.00: * HB2 TYR 27 + H TYR 27 OK 100 100 100 100 2.1-2.3 3.9=96, 6104/3.1=49...(12) HB2 TYR 27 - H LEU 26 far 0 74 0 - 4.5-4.9 HB3 ASP 65 - H LEU 26 far 0 58 0 - 6.9-9.1 HB2 PHE 67 - H TYR 27 far 0 87 0 - 7.3-8.1 HB3 ASP 65 - H TYR 27 far 0 87 0 - 7.6-10.2 HB2 PHE 67 - H LEU 26 far 0 58 0 - 7.7-8.5 HB3 ASP 30 - H TYR 27 far 0 99 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 6097 from nnoeabs.peaks (2.97, 7.82, 117.34 ppm; 4.04 A): 1 out of 6 assignments used, quality = 1.00: * HB3 TYR 27 + H TYR 27 OK 100 100 100 100 3.3-3.6 3.9=100 HB3 TYR 27 - H LEU 26 far 0 74 0 - 5.9-6.3 HB3 PHE 67 - H TYR 27 far 0 89 0 - 7.6-8.5 HB3 PHE 67 - H LEU 26 far 0 60 0 - 7.8-8.7 HB3 HIS 14 - H LEU 26 far 0 53 0 - 8.9-17.3 HB2 ASP 30 - H TYR 27 far 0 98 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 6098 from nnoeabs.peaks (7.20, 7.82, 117.34 ppm; 4.09 A): 2 out of 5 assignments used, quality = 0.99: * QD TYR 27 + H TYR 27 OK 98 100 100 98 2.3-3.6 4.6=71, 2.6/6096=70...(11) QD TYR 27 + H LEU 26 OK 25 74 50 68 3.9-5.5 2.6/290=25, 5.0/6100=14...(15) H LYS 36 - H TYR 27 far 0 92 0 - 6.9-8.2 H GLU 37 - H TYR 27 far 0 96 0 - 9.0-10.1 H LYS 36 - H LEU 26 far 0 63 0 - 9.3-10.4 Violated in 0 structures by 0.00 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 2.3-2.4 3.1=100 H GLU 28 + H LEU 26 OK 57 74 100 77 4.0-4.1 11460/3.6=47...(7) 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 2.3-2.4 3.1=100 H LEU 26 - H GLU 28 far 0 99 0 - 4.0-4.1 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 3.1-3.3 4.7=84, 6096/3.1=70...(9) HB3 ASP 65 - H GLU 28 far 0 87 0 - 7.3-10.0 HB2 PHE 67 - H GLU 28 far 0 87 0 - 7.7-8.6 HB3 ASP 30 - H GLU 28 far 0 99 0 - 7.8-9.1 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 3.3-3.7 4.7=100 HB3 PHE 67 - H GLU 28 far 0 89 0 - 7.5-8.5 HB2 ASP 30 - H GLU 28 far 0 98 0 - 7.9-9.0 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 2.4-3.7 311=100, 1.8/6110=79...(17) HG2 GLU 28 + H GLU 28 OK 100 100 100 100 1.9-4.1 325=83, 1.8/6112=77...(13) 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 2.5-3.8 318=90, 1.8/311=70...(17) HB2 LYS 36 - H GLU 28 far 0 90 0 - 6.9-8.0 Violated in 1 structures by 0.00 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 1.9-4.1 325=83, 1.8/6112=77...(13) HB2 GLU 28 + H GLU 28 OK 100 100 100 100 2.4-3.7 311=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 2.6-3.4 332=96, 1.8/325=65...(16) HG2 MET 68 - H GLU 28 far 0 73 0 - 8.1-9.1 HB2 ASP 65 - H GLU 28 far 0 87 0 - 8.6-9.6 Violated in 0 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 2.7-2.8 6115=94, 4.3/6110=33...(16) HE21 GLN 25 - H GLU 28 far 0 89 0 - 4.1-7.8 QD PHE 23 - H GLU 28 far 0 63 0 - 6.1-7.4 HE21 GLN 22 - H GLU 28 far 0 97 0 - 6.2-8.8 HD2 HIS 14 - H GLU 28 far 0 95 0 - 9.2-22.9 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 2.7-2.8 6113=100, 6110/4.3=35...(16) 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 4.1-4.7 4.3=100 HG2 GLU 28 + H LEU 29 OK 100 100 100 100 3.9-5.1 326/3.6=85, 325/6113=75...(6) 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 4.1-4.5 4.3=100 HB2 LYS 36 - H LEU 29 far 0 90 0 - 7.0-7.8 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 4.1-4.7 4.3=100 * HG2 GLU 28 + H LEU 29 OK 100 100 100 100 3.9-5.1 326/3.6=84, 325/6113=74...(6) Violated in 0 structures by 0.00 A. Peak 6120 from nnoeabs.peaks (2.45, 6.91, 119.95 ppm; 5.60 A increased from 5.27 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 28 + H LEU 29 OK 100 100 100 100 5.0-5.4 309/3.6=93, 6112/6113=92...(8) HG2 MET 68 - H LEU 29 far 7 73 10 - 5.7-6.7 HB2 ASP 65 - H LEU 29 far 0 87 0 - 7.2-7.8 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 1 assignment used, quality = 1.00: * HB2 LEU 29 + H LEU 29 OK 100 100 100 100 2.3-2.5 4.0=70, 1.8/355=62...(18) Violated in 0 structures by 0.00 A. Peak 6123 from nnoeabs.peaks (1.49, 6.91, 119.95 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 29 + H LEU 29 OK 100 100 100 100 3.6-3.6 355=76, 3.0/6124=59...(15) Violated in 0 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 2.2-2.6 363=93, 2.1/6125=64...(20) HB2 GLN 25 - H LEU 29 far 0 98 0 - 6.1-7.4 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 3.2-3.5 372/3.0=72, 2.1/6124=69...(21) QG2 VAL 63 - H LEU 29 far 0 96 0 - 6.6-7.5 QG1 VAL 63 - H LEU 29 far 0 99 0 - 6.9-7.6 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 3 assignments used, quality = 1.00: * QD1 LEU 29 + H LEU 29 OK 100 100 100 100 3.5-3.9 379=100, 2.1/6124=80...(20) HG3 ARG 35 + H LEU 29 OK 64 100 90 71 2.5-4.8 1.8/10882=28...(8) HB2 LEU 39 - H LEU 29 far 0 85 0 - 7.7-8.3 Violated in 0 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 2.7-2.9 6129=100, 6131/6122=46...(10) H ARG 35 - H LEU 29 far 0 100 0 - 6.7-7.8 H PHE 67 - H LEU 29 far 0 89 0 - 6.8-7.4 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 2 assignments used, quality = 0.98: * H LEU 29 + H ASP 30 OK 98 100 100 98 2.7-2.9 6127=78, 6122/6131=39...(10) HE21 GLN 25 - H ASP 30 far 0 89 0 - 5.6-10.5 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 3.6-3.6 3.6=100 HA3 GLY 94 - H ASP 30 far 0 92 0 - 9.9-11.4 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 = 0.97: * HB2 LEU 29 + H ASP 30 OK 97 100 100 97 2.2-2.4 4.2=71, 6122/6129=55...(9) HG2 LYS 34 - H ASP 30 far 0 71 0 - 9.1-10.4 Violated in 0 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 = 0.97: * HB3 LEU 29 + H ASP 30 OK 97 100 100 97 3.2-3.5 4.2=72, 6123/6129=55...(8) HG2 LYS 34 - H ASP 30 far 0 96 0 - 9.1-10.4 Violated in 0 structures by 0.00 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 4.2-4.5 3.0/6131=92, 3.0/6132=92...(10) HB2 GLN 25 - H ASP 30 far 0 98 0 - 8.4-9.8 Violated in 0 structures by 0.00 A. Peak 6134 from nnoeabs.peaks (0.91, 7.31, 109.04 ppm; 4.73 A increased from 3.99 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 29 + H ASP 30 OK 100 100 100 100 4.5-4.7 4.8=97, 372/3.6=90...(14) QG2 VAL 63 - H ASP 30 far 0 96 0 - 8.4-9.1 QG1 VAL 63 - H ASP 30 far 0 99 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 6135 from nnoeabs.peaks (0.96, 7.31, 109.04 ppm; 4.53 A increased from 4.26 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 29 + H ASP 30 OK 100 100 100 100 4.1-4.5 3.1/6131=75, 3.1/6132=75...(15) HG3 ARG 35 + H ASP 30 OK 57 100 85 67 2.8-5.3 6126/6129=27...(8) HB2 LEU 39 - H ASP 30 far 0 85 0 - 8.9-9.9 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 - 8.1-9.0 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 2.6-3.7 3.8=100 HB3 PHE 67 - H ASP 30 far 0 68 0 - 4.9-5.8 HB3 TYR 27 - H ASP 30 far 0 98 0 - 7.1-7.5 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 4 assignments used, quality = 1.00: * HB3 ASP 30 + H ASP 30 OK 100 100 100 100 2.5-3.8 3.8=100 HB2 PHE 67 - H ASP 30 far 0 68 0 - 5.6-6.8 HB3 ASP 65 - H ASP 30 far 0 68 0 - 5.9-8.4 HB2 TYR 27 - H ASP 30 far 0 99 0 - 7.6-8.1 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 1.9-2.0 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 3.5-3.5 3.6=100 HA PRO 33 - H GLY 31 far 0 78 0 - 6.8-7.3 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 = 0.96: * HB2 ASP 30 + H GLY 31 OK 96 100 100 96 2.6-3.6 1.8/6144=70, 4.4=70...(4) HB3 PHE 67 - H GLY 31 far 0 68 0 - 6.2-7.2 HB3 TYR 27 - H GLY 31 far 0 98 0 - 6.9-7.4 Violated in 0 structures by 0.00 A. Peak 6144 from nnoeabs.peaks (3.07, 8.40, 104.72 ppm; 4.08 A increased from 3.84 A): 1 out of 6 assignments used, quality = 0.98: * HB3 ASP 30 + H GLY 31 OK 98 100 100 98 3.2-4.1 1.8/6143=81, 4.4=81...(4) HB2 PHE 67 - H GLY 31 far 0 68 0 - 6.6-7.8 HB2 TYR 27 - H GLY 31 far 0 99 0 - 7.7-8.3 HB3 ASP 65 - H GLY 31 far 0 68 0 - 7.8-10.3 HE3 LYS 34 - H GLY 31 far 0 98 0 - 9.8-11.9 HE2 LYS 34 - H GLY 31 far 0 95 0 - 9.8-11.6 Violated in 0 structures by 0.00 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 2.9-3.0 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 2.4-2.5 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 2 assignments used, quality = 1.00: * H ASP 32 + H GLY 31 OK 100 100 100 100 1.9-2.2 6149=100, 8087/6143=50...(5) H LEU 39 - H GLY 31 far 0 97 0 - 9.1-10.1 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 1.9-2.2 6147=86, 6143/8087=46...(5) 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 3.4-3.5 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 3.0-3.2 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; 3.57 A increased from 3.01 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 32 + H ASP 32 OK 100 100 100 100 3.0-3.7 414=100, 1.8/6154=86...(8) Violated in 2 structures by 0.01 A. Peak 6154 from nnoeabs.peaks (2.89, 8.26, 125.08 ppm; 3.05 A): 1 out of 2 assignments used, quality = 0.91: * HB3 ASP 32 + H ASP 32 OK 91 100 100 91 2.1-2.8 418=65, 1.8/414=56...(7) HD2 ARG 35 - H ASP 32 far 8 78 10 - 2.7-6.4 Violated in 0 structures by 0.00 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 3.3-3.4 3.6=99 HA ASP 30 - H LYS 34 far 0 78 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 6157 from nnoeabs.peaks (2.04, 8.89, 117.43 ppm; 3.72 A increased from 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=90, 4.1=77...(27) ! HB2 PRO 33 - H LYS 34 far 0 100 0 - 4.4-4.5 HA ARG 35 - H LYS 34 far 0 87 0 - 4.5-4.8 HB2 GLU 37 - H LYS 34 far 0 65 0 - 4.9-6.3 Violated in 1 structures by 0.00 A. Peak 6158 from nnoeabs.peaks (2.43, 8.89, 117.43 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 33 + H LYS 34 OK 100 100 100 100 3.7-4.0 4.3=77, 2.3/6156=75...(16) Violated in 4 structures by 0.01 A. Peak 6159 from nnoeabs.peaks (2.10, 8.89, 117.43 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 33 + H LYS 34 OK 100 100 100 100 2.9-3.4 473=77, 2.3/6158=57...(18) HG3 PRO 33 - H LYS 34 far 0 97 0 - 4.3-4.7 HB3 LYS 36 - H LYS 34 far 0 98 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 6160 from nnoeabs.peaks (2.09, 8.89, 117.43 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.96: HG2 PRO 33 + H LYS 34 OK 96 97 100 100 2.9-3.4 473=78, 2.3/6158=59...(18) ! HG3 PRO 33 - H LYS 34 far 0 100 0 - 4.3-4.7 HB3 LYS 36 - H LYS 34 far 0 100 0 - 7.5-7.9 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 2.8-3.1 2.3/6159=57, 433=53...(19) 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): 1 out of 2 assignments used, quality = 0.83: HA LYS 34 + H LYS 34 OK 83 83 100 100 2.9-2.9 3.0=100 ! HD3 PRO 33 - H LYS 34 far 0 100 0 - 3.9-4.1 Violated in 0 structures by 0.00 A. Peak 6163 from nnoeabs.peaks (4.07, 8.89, 117.43 ppm; 3.45 A): 2 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 HD2 PRO 33 + H LYS 34 OK 78 78 100 100 2.8-3.1 2.3/6159=60, 3.0/6158=46...(19) HD3 PRO 33 - H LYS 34 far 0 83 0 - 3.9-4.1 Violated in 0 structures by 0.00 A. Peak 6164 from nnoeabs.peaks (1.96, 8.89, 117.43 ppm; 3.02 A increased from 2.84 A): 1 out of 1 assignment used, quality = 0.99: * HB2 LYS 34 + H LYS 34 OK 99 100 100 99 2.8-3.0 2.9/6167=49, 1.8/6157=48...(29) Violated in 0 structures by 0.00 A. Peak 6165 from nnoeabs.peaks (2.03, 8.89, 117.43 ppm; 3.91 A increased from 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=94, 4.1=90...(27) HB2 PRO 33 - H LYS 34 far 0 99 0 - 4.4-4.5 HA ARG 35 - H LYS 34 far 0 68 0 - 4.5-4.8 HB2 GLU 37 - H LYS 34 far 0 85 0 - 4.9-6.3 HB3 GLU 37 - H LYS 34 far 0 78 0 - 6.6-7.3 Violated in 0 structures by 0.00 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 2.0-2.4 515=77, 1.8/6167=75...(30) HB2 LEU 29 - H LYS 34 far 0 71 0 - 8.1-9.2 HB3 LEU 29 - H LYS 34 far 0 96 0 - 9.6-10.9 Violated in 0 structures by 0.00 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 2.6-2.9 526=62, 1.8/6166=61...(26) Violated in 0 structures by 0.00 A. Peak 6168 from nnoeabs.peaks (1.79, 8.89, 117.43 ppm; 4.56 A increased from 3.65 A): 4 out of 5 assignments used, quality = 1.00: * HD2 LYS 34 + H LYS 34 OK 100 100 100 100 4.2-4.6 2.9/6167=91, 2.9/6166=88...(35) HD3 LYS 34 + H LYS 34 OK 100 100 100 100 4.6-4.8 2.9/6167=91, 2.9/6166=88...(35) HB3 ARG 35 + H LYS 34 OK 38 71 55 98 4.0-5.5 3.6/6174=81...(5) HD3 LYS 36 + H LYS 34 OK 26 60 55 79 3.9-5.7 9790/6156=31...(6) HG LEU 39 - H LYS 34 far 0 83 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 6169 from nnoeabs.peaks (1.79, 8.89, 117.43 ppm; 4.56 A increased from 3.65 A): 4 out of 5 assignments used, quality = 1.00: HD2 LYS 34 + H LYS 34 OK 100 100 100 100 4.2-4.6 2.9/6167=91, 2.9/6166=88...(35) * HD3 LYS 34 + H LYS 34 OK 100 100 100 100 4.6-4.8 2.9/6167=91, 2.9/6166=88...(35) HB3 ARG 35 + H LYS 34 OK 38 71 55 98 4.0-5.5 3.6/6174=81...(5) HD3 LYS 36 + H LYS 34 OK 26 60 55 79 3.9-5.7 9790/6156=31...(6) HG LEU 39 - H LYS 34 far 0 83 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 6170 from nnoeabs.peaks (3.05, 8.89, 117.43 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 34 + H LYS 34 OK 100 100 100 100 4.6-5.8 3.7/6167=100...(27) HE3 LYS 34 + H LYS 34 OK 100 100 100 100 4.6-6.1 3.7/6167=100...(25) HB3 ASP 30 - H LYS 34 far 0 95 0 - 7.2-8.5 HB2 PHE 67 - H LYS 34 far 0 95 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 6171 from nnoeabs.peaks (3.06, 8.89, 117.43 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 34 + H LYS 34 OK 100 100 100 100 4.6-6.1 3.7/6167=100...(25) HE2 LYS 34 + H LYS 34 OK 100 100 100 100 4.6-5.8 3.7/6167=100...(27) HB3 ASP 30 - H LYS 34 far 0 98 0 - 7.2-8.5 HB2 PHE 67 - H LYS 34 far 0 89 0 - 8.1-8.6 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 2 assignments used, quality = 1.00: * H ARG 35 + H LYS 34 OK 100 100 100 100 2.1-2.3 6174=100, 6176/6164=36...(17) H ASP 30 - H LYS 34 far 0 100 0 - 7.3-8.3 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 2.1-2.3 6172=97, 6164/6176=35...(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 4 assignments used, quality = 1.00: * HA LYS 34 + H ARG 35 OK 100 100 100 100 3.2-3.4 3.6=100 HD2 PRO 33 - H ARG 35 far 0 78 0 - 4.5-4.9 HD3 PRO 33 - H ARG 35 far 0 83 0 - 5.3-5.6 HA LEU 26 - H ARG 35 far 0 100 0 - 8.9-9.9 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 = 0.96: * HB2 LYS 34 + H ARG 35 OK 96 100 100 96 3.2-3.7 6164/6174=68, 4.6=49...(8) Violated in 1 structures by 0.00 A. Peak 6177 from nnoeabs.peaks (2.03, 7.31, 121.11 ppm; 3.69 A): 1 out of 5 assignments used, quality = 0.68: HA ARG 35 + H ARG 35 OK 68 68 100 100 2.8-2.9 2.8=100 ! HB3 LYS 34 - H ARG 35 far 0 100 0 - 4.3-4.5 HB2 GLU 37 - H ARG 35 far 0 85 0 - 4.6-5.8 HB2 PRO 33 - H ARG 35 far 0 99 0 - 5.7-5.8 HB3 GLU 37 - H ARG 35 far 0 78 0 - 6.3-6.8 Violated in 0 structures by 0.00 A. Peak 6178 from nnoeabs.peaks (1.50, 7.31, 121.11 ppm; 4.36 A increased from 4.10 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 34 + H ARG 35 OK 100 100 100 100 4.1-4.2 6166/6174=83...(13) HB2 LEU 29 - H ARG 35 far 0 71 0 - 6.3-7.6 HB3 LEU 29 - H ARG 35 far 0 96 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 6179 from nnoeabs.peaks (1.63, 7.31, 121.11 ppm; 4.56 A increased from 4.05 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 34 + H ARG 35 OK 100 100 100 100 4.4-4.5 6167/6174=91...(11) HB3 LEU 26 - H ARG 35 far 0 99 0 - 8.8-9.6 Violated in 0 structures by 0.00 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 2.5-3.5 3.6=100 HD3 LYS 36 + H ARG 35 OK 23 60 55 70 3.3-5.5 5.6/6194=32...(8) HD3 LYS 34 - H ARG 35 far 0 100 0 - 5.9-6.1 ! HD2 LYS 34 - H ARG 35 far 0 100 0 - 6.0-6.3 HG LEU 39 - H ARG 35 far 0 83 0 - 6.0-6.4 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 2.5-3.5 3.6=100 HD3 LYS 36 + H ARG 35 OK 23 60 55 70 3.3-5.5 5.6/6194=32...(8) ! HD3 LYS 34 - H ARG 35 far 0 100 0 - 5.9-6.1 HD2 LYS 34 - H ARG 35 far 0 100 0 - 6.0-6.3 HG LEU 39 - H ARG 35 far 0 83 0 - 6.0-6.4 Violated in 0 structures by 0.00 A. Peak 6184 from nnoeabs.peaks (2.06, 7.31, 121.11 ppm; 3.52 A): 1 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 far 0 68 0 - 4.3-4.5 HB2 PRO 33 - H ARG 35 far 0 87 0 - 5.7-5.8 HB2 LEU 26 - H ARG 35 far 0 92 0 - 9.9-10.8 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 = 0.96: * HB2 ARG 35 + H ARG 35 OK 96 100 100 96 2.1-2.6 3.6=84, 4.3/6194=37...(10) HG2 LYS 36 - H ARG 35 far 0 99 0 - 3.8-6.2 HB3 LEU 39 - H ARG 35 far 0 63 0 - 8.3-8.9 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 2.5-3.5 3.6=100 HD3 LYS 34 - H ARG 35 far 0 71 0 - 5.9-6.1 HD2 LYS 34 - H ARG 35 far 0 71 0 - 6.0-6.3 HG LEU 39 - H ARG 35 far 0 100 0 - 6.0-6.4 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 3.8-4.5 4.5=100 QD2 LEU 26 - H ARG 35 far 0 100 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 6188 from nnoeabs.peaks (0.96, 7.31, 121.11 ppm; 4.76 A increased from 4.23 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 35 + H ARG 35 OK 100 100 100 100 3.8-4.7 4.5=100 QD1 LEU 29 - H ARG 35 far 0 100 0 - 6.4-7.1 HB2 LEU 39 - H ARG 35 far 0 83 0 - 6.7-7.5 Violated in 0 structures by 0.00 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 2.5-2.9 6194=100, 6197/3.6=43...(17) H GLU 37 + H ARG 35 OK 38 65 65 90 3.7-4.0 3.9/6194=47...(12) QD TYR 27 - H ARG 35 far 0 95 0 - 6.0-7.7 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 3.7-4.0 6214=100, 3.9/6194=89...(15) H LYS 36 + H ARG 35 OK 65 65 100 100 2.5-2.9 4.6=100 QD TYR 27 - H ARG 35 far 0 93 0 - 6.0-7.7 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 = 0.97: * H ARG 35 + H LYS 36 OK 97 100 100 97 2.5-2.9 6191=54, 3.6/6197=34...(17) H ASP 30 - H LYS 36 far 0 100 0 - 6.6-7.8 H PHE 67 - H LYS 36 far 0 83 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 6195 from nnoeabs.peaks (2.06, 7.19, 118.11 ppm; 3.75 A increased from 3.53 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 35 + H LYS 36 OK 100 100 100 100 3.5-3.6 3.6=100 HB3 LYS 34 - H LYS 36 far 0 68 0 - 5.7-6.4 HB2 PRO 33 - H LYS 36 far 0 87 0 - 6.2-6.7 HB2 LEU 26 - H LYS 36 far 0 92 0 - 8.2-9.1 Violated in 0 structures by 0.00 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 2.4-3.6 4.3=85, 1.8/6197=79...(16) HG2 LYS 36 + H LYS 36 OK 99 99 100 100 1.8-3.9 3.0/6203=75, 1.8/6206=69...(19) HB3 LEU 39 - H LYS 36 far 0 63 0 - 6.7-7.3 HG2 LYS 24 - H LYS 36 far 0 99 0 - 8.7-11.5 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 = 0.99: * HB3 ARG 35 + H LYS 36 OK 99 100 100 99 2.2-4.1 4.3=78, 3.6/6194=60...(15) HG LEU 39 - H LYS 36 far 0 100 0 - 5.2-5.5 HD2 LYS 34 - H LYS 36 far 0 71 0 - 7.4-8.5 HD3 LYS 34 - H LYS 36 far 0 71 0 - 7.5-8.2 Violated in 4 structures by 0.03 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 2.6-4.7 1.8/6199=97, 2.9/6197=93...(19) QD2 LEU 26 - H LYS 36 far 0 100 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 6199 from nnoeabs.peaks (0.96, 7.19, 118.11 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.99: * HG3 ARG 35 + H LYS 36 OK 99 100 100 99 2.4-4.8 2.9/6197=77, 4.5/6194=63...(15) HB2 LEU 39 - H LYS 36 far 0 83 0 - 4.9-5.6 QD1 LEU 29 - H LYS 36 far 0 100 0 - 6.4-7.0 Violated in 4 structures by 0.02 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 2 assignments used, quality = 0.98: * HB2 LYS 36 + H LYS 36 OK 98 100 100 98 2.2-2.8 1.8/6204=55, 3.9=52...(12) HB3 GLU 28 - H LYS 36 far 0 90 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 6204 from nnoeabs.peaks (2.09, 7.19, 118.11 ppm; 3.69 A increased from 3.28 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 36 + H LYS 36 OK 100 100 100 100 3.5-3.6 1.8/6203=86, 3.9=82...(12) HG2 PRO 33 - H LYS 36 far 0 98 0 - 6.7-7.2 HG3 PRO 33 - H LYS 36 far 0 100 0 - 7.6-8.1 HB2 LEU 26 - H LYS 36 far 0 87 0 - 8.2-9.1 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 1.8-3.9 3.0/6203=75, 1.8/6206=69...(19) HB2 ARG 35 + H LYS 36 OK 99 99 100 100 2.4-3.6 4.3=85, 1.8/6197=79...(16) HG2 LYS 24 - H LYS 36 far 0 100 0 - 8.7-11.5 Violated in 0 structures by 0.00 A. Peak 6206 from nnoeabs.peaks (1.59, 7.19, 118.11 ppm; 4.28 A increased from 3.80 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 36 + H LYS 36 OK 100 100 100 100 3.2-4.1 3.0/6203=81, 4.6=81...(15) HB2 LEU 66 - H LYS 36 far 0 76 0 - 9.9-10.4 Violated in 0 structures by 0.00 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 1.8-4.0 1.8/6208=81, 707/6203=71...(16) Violated in 1 structures by 0.01 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 2.3-3.8 1.8/6207=66, 3.6/6203=52...(16) HD2 LYS 34 - H LYS 36 far 0 60 0 - 7.4-8.5 HD3 LYS 34 - H LYS 36 far 0 60 0 - 7.5-8.2 HB3 LYS 24 - H LYS 36 far 0 73 0 - 9.1-13.0 Violated in 1 structures by 0.01 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: HE3 LYS 36 + H LYS 36 OK 100 100 100 100 2.6-5.1 3.0/6208=95, 3.0/6207=92...(17) * HE2 LYS 36 + H LYS 36 OK 100 100 100 100 3.0-5.3 3.0/6208=95, 3.0/6207=92...(17) HD3 ARG 35 + H LYS 36 OK 90 100 90 100 1.8-6.2 3.8/6197=82, 3.0/6199=82...(10) HB2 PHE 67 - H LYS 36 far 0 68 0 - 6.4-7.1 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 2.6-5.1 3.0/6208=95, 3.0/6207=92...(17) HE2 LYS 36 + H LYS 36 OK 100 100 100 100 3.0-5.3 3.0/6208=95, 3.0/6207=92...(17) HD3 ARG 35 + H LYS 36 OK 90 100 90 100 1.8-6.2 3.8/6197=82, 3.0/6199=82...(10) HB2 PHE 67 - H LYS 36 far 0 65 0 - 6.4-7.1 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 3.7-4.0 6194/3.9=89, 2.8/6215=87...(15) H ASP 30 - H GLU 37 far 0 100 0 - 9.0-10.0 H PHE 67 - H GLU 37 far 0 83 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 6215 from nnoeabs.peaks (2.06, 7.21, 115.43 ppm; 4.43 A increased from 3.94 A): 1 out of 4 assignments used, quality = 0.96: * HA ARG 35 + H GLU 37 OK 96 100 100 96 4.2-4.4 6234/6231=54...(11) HB3 LYS 34 - H GLU 37 far 3 68 5 - 4.6-5.4 HB2 PRO 33 - H GLU 37 far 0 87 0 - 6.7-7.6 HB2 LEU 26 - H GLU 37 far 0 92 0 - 9.7-10.4 Violated in 1 structures by 0.00 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; 4.05 A increased from 3.41 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 36 + H GLU 37 OK 100 100 100 100 3.7-4.1 1.8/6219=71, 4.5=71...(11) Violated in 0 structures by 0.00 A. Peak 6219 from nnoeabs.peaks (2.09, 7.21, 115.43 ppm; 4.23 A increased from 3.98 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 36 + H GLU 37 OK 100 100 100 100 3.8-4.2 1.8/6218=81, 4.5=81...(12) HG2 PRO 33 - H GLU 37 far 0 98 0 - 6.8-7.4 HG3 PRO 33 - H GLU 37 far 0 100 0 - 8.0-8.7 HB2 LEU 26 - H GLU 37 far 0 87 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 6220 from nnoeabs.peaks (1.41, 7.21, 115.43 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 36 + H GLU 37 OK 100 100 100 100 1.9-4.1 1.8/6221=70, 2.9/6223=64...(15) HB2 ARG 35 - H GLU 37 far 0 99 0 - 4.7-5.5 Violated in 0 structures by 0.00 A. Peak 6221 from nnoeabs.peaks (1.59, 7.21, 115.43 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 36 + H GLU 37 OK 100 100 100 100 2.3-4.1 1.8/6220=83, 2.9/6223=70...(12) 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=65...(15) Violated in 2 structures by 0.01 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 1.9-3.7 1.8/6222=68, 2.9/6220=57...(15) HD3 LYS 34 - H GLU 37 far 0 60 0 - 6.5-7.1 HD2 LYS 34 - H GLU 37 far 0 60 0 - 6.5-7.7 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): 1 out of 4 assignments used, quality = 0.95: * HB2 GLU 37 + H GLU 37 OK 95 100 100 95 2.2-2.6 4.0=43, 3.0/6230=41...(11) HB3 GLU 37 - H GLU 37 far 0 100 0 - 3.5-3.6 HB3 LYS 34 - H GLU 37 far 0 85 0 - 4.6-5.4 HB2 PRO 33 - H GLU 37 far 0 65 0 - 6.7-7.6 Violated in 0 structures by 0.00 A. Peak 6228 from nnoeabs.peaks (2.01, 7.21, 115.43 ppm; 2.98 A): 1 out of 3 assignments used, quality = 0.95: HB2 GLU 37 + H GLU 37 OK 95 100 100 95 2.2-2.6 4.0=42, 3.0/6230=41...(11) ! HB3 GLU 37 - H GLU 37 far 0 100 0 - 3.5-3.6 HB3 LYS 34 - H GLU 37 far 0 78 0 - 4.6-5.4 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 2 assignments used, quality = 1.00: * HG2 GLU 37 + H GLU 37 OK 100 100 100 100 2.1-3.5 773=100, 1.8/6230=79...(13) HG2 GLU 28 - H GLU 37 far 0 95 0 - 9.9-12.4 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 2.8-3.4 1.8/773=66, 3.0/6228=59...(17) Violated in 2 structures by 0.00 A. Peak 6231 from nnoeabs.peaks (7.87, 7.21, 115.43 ppm; 3.27 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 38 + H GLU 37 OK 100 100 100 100 2.4-2.8 6237=93, 4.6/6228=32...(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 4.0-4.3 6254=100, 6249/6231=87...(11) H ASP 32 - H GLU 37 far 0 97 0 - 7.3-8.2 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 = 0.99: * HA ARG 35 + H PHE 38 OK 99 100 100 99 3.4-3.9 6215/6231=55...(13) HB3 LYS 34 - H PHE 38 poor 15 68 90 25 4.0-4.7 3.0/4476=10, 798/3.2=9 HB2 PRO 33 - H PHE 38 far 0 87 0 - 8.6-9.4 HB2 LEU 26 - H PHE 38 far 0 92 0 - 9.9-10.6 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 = 0.99: * H LYS 36 + H PHE 38 OK 98 100 100 98 4.1-4.7 3.9/6231=70, 10773=66...(9) H GLU 37 + H PHE 38 OK 65 65 100 100 2.4-2.8 3.6=100 QD TYR 27 - H PHE 38 far 0 95 0 - 6.9-8.3 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 4.4-5.1 3.6/6231=100...(10) Violated in 0 structures by 0.00 A. Peak 6237 from nnoeabs.peaks (7.21, 7.87, 118.84 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 37 + H PHE 38 OK 100 100 100 100 2.4-2.8 6231=100, 6228/4.6=33...(15) H LYS 36 - H PHE 38 far 0 65 0 - 4.1-4.7 QD TYR 27 - H PHE 38 far 0 93 0 - 6.9-8.3 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 = 0.97: * HB2 GLU 37 + H PHE 38 OK 85 100 95 90 2.2-3.9 6228/6231=52, 4.6=38...(7) HB3 GLU 37 + H PHE 38 OK 78 100 90 86 2.9-3.8 4.6=38, 4.0/6231=38...(7) HB3 LYS 34 - H PHE 38 far 0 85 0 - 4.0-4.7 HB2 PRO 33 - H PHE 38 far 0 65 0 - 8.6-9.4 Violated in 1 structures by 0.00 A. Peak 6240 from nnoeabs.peaks (2.01, 7.87, 118.84 ppm; 3.30 A): 2 out of 3 assignments used, quality = 0.97: HB2 GLU 37 + H PHE 38 OK 85 100 95 89 2.2-3.9 6228/6231=52, 4.6=38...(7) * HB3 GLU 37 + H PHE 38 OK 78 100 90 86 2.9-3.8 4.6=38, 4.0/6231=38...(7) HB3 LYS 34 - H PHE 38 far 0 78 0 - 4.0-4.7 Violated in 1 structures by 0.00 A. Peak 6241 from nnoeabs.peaks (2.23, 7.87, 118.84 ppm; 4.73 A increased from 4.20 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 37 + H PHE 38 OK 100 100 100 100 1.9-4.8 779=89, 773/6231=81...(8) Violated in 1 structures by 0.00 A. Peak 6242 from nnoeabs.peaks (2.38, 7.87, 118.84 ppm; 4.96 A increased from 4.41 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 37 + H PHE 38 OK 100 100 100 100 3.6-4.8 786=100, 6230/6231=88...(8) Violated in 0 structures by 0.00 A. Peak 6243 from nnoeabs.peaks (4.17, 7.87, 118.84 ppm; 3.30 A): 1 out of 4 assignments used, quality = 1.00: * HA PHE 38 + H PHE 38 OK 100 100 100 100 2.8-2.8 2.9=100 HA PHE 67 - H PHE 38 far 0 71 0 - 6.7-7.4 HB2 SER 44 - H PHE 38 far 0 98 0 - 9.5-10.2 HB3 SER 44 - H PHE 38 far 0 98 0 - 9.8-11.9 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 2.2-2.8 3.2=100 HB3 ASP 40 - H PHE 38 far 0 71 0 - 5.0-5.5 HB3 TYR 70 - H PHE 38 far 0 100 0 - 9.3-10.7 Violated in 0 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 2.3-3.0 3.2=100 Violated in 0 structures by 0.00 A. Peak 6246 from nnoeabs.peaks (6.97, 7.87, 118.84 ppm; 4.11 A increased from 3.65 A): 1 out of 2 assignments used, quality = 0.98: * QD PHE 38 + H PHE 38 OK 98 100 100 99 3.9-4.1 4.3=86, 6260/6249=63...(7) QE PHE 43 - H PHE 38 far 0 60 0 - 7.7-8.2 Violated in 0 structures by 0.00 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 6.0-6.1 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...(11) H ASP 32 - H PHE 38 far 0 97 0 - 7.9-8.9 H VAL 71 - H PHE 38 far 0 68 0 - 9.8-10.7 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 4.2-4.6 6269/6249=85...(14) 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 3 assignments used, quality = 1.00: * HA ARG 35 + H LEU 39 OK 100 100 100 100 3.8-4.1 6234/6249=58...(19) HB3 LYS 34 - H LEU 39 far 0 68 0 - 6.6-7.4 HB2 LEU 26 - H LEU 39 far 0 92 0 - 7.6-8.4 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 3.7-4.0 658=75, 8104/6267=61...(12) HA MET 68 - H LEU 39 far 0 65 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 6254 from nnoeabs.peaks (7.21, 8.27, 119.51 ppm; 4.54 A): 1 out of 4 assignments used, quality = 1.00: * H GLU 37 + H LEU 39 OK 100 100 100 100 4.0-4.3 6232=82, 6231/6249=80...(11) H LYS 36 - H LEU 39 far 10 65 15 - 4.7-5.0 QD TYR 27 - H LEU 39 far 0 93 0 - 6.0-7.1 QD PHE 45 - H LEU 39 far 0 99 0 - 9.3-10.0 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...(11) 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 5 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 - 5.6-6.2 HA PHE 43 - H LEU 39 far 0 60 0 - 8.4-8.6 HB2 SER 44 - H LEU 39 far 0 98 0 - 8.6-9.5 HB3 SER 44 - H LEU 39 far 0 98 0 - 8.9-10.9 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 2.6-3.9 4.4=72, 1.8/6259=69...(10) HB3 ASP 40 - H LEU 39 far 0 71 0 - 4.7-5.1 HB3 TYR 70 - H LEU 39 far 0 100 0 - 8.4-9.5 HB3 PHE 43 - H LEU 39 far 0 89 0 - 8.6-8.9 Violated in 0 structures by 0.00 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 2.5-4.0 4.4=84, 1.8/6258=82...(8) 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 2 assignments used, quality = 0.99: * QD PHE 38 + H LEU 39 OK 99 100 100 99 2.4-2.6 2.6/6258=57, 2.6/6259=52...(13) QE PHE 43 - H LEU 39 far 0 60 0 - 5.5-5.7 Violated in 0 structures by 0.00 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 - 7.9-9.9 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 2.3-2.6 3.3=100 HG3 ARG 35 - H LEU 39 far 0 83 0 - 4.9-6.5 QD1 LEU 29 - H LEU 39 far 0 85 0 - 5.7-6.2 QD2 LEU 116 - H LEU 39 far 0 63 0 - 6.4-6.8 QD1 LEU 116 - H LEU 39 far 0 98 0 - 7.7-8.3 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 3.6-3.6 3.3=100 HB2 ARG 35 - H LEU 39 far 0 63 0 - 5.8-6.3 HG LEU 116 - H LEU 39 far 0 68 0 - 9.7-10.3 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 2.1-2.6 2.1/6268=67, 2.1/6267=66...(11) HB3 ARG 35 - H LEU 39 far 0 100 0 - 5.2-6.1 HD3 LYS 34 - H LEU 39 far 0 83 0 - 8.5-9.3 HD2 LYS 34 - H LEU 39 far 0 83 0 - 9.2-10.5 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 3.4-3.7 2.1/6266=70, 2.1/6268=69...(13) Violated in 2 structures by 0.00 A. Peak 6268 from nnoeabs.peaks (0.67, 8.27, 119.51 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 39 + H LEU 39 OK 100 100 100 100 3.3-3.6 861=86, 2.1/6266=69...(11) QD2 LEU 66 - H LEU 39 far 0 100 0 - 6.4-8.1 Violated in 0 structures by 0.00 A. Peak 6269 from nnoeabs.peaks (8.57, 8.27, 119.51 ppm; 3.65 A): 1 out of 1 assignment used, quality = 0.98: * H ASP 40 + H LEU 39 OK 98 100 100 98 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 3.4-3.9 6253/6269=87...(17) HA LEU 72 + H LEU 72 OK 50 50 100 100 2.8-2.9 2.9=100 HA MET 68 + H LEU 72 OK 37 37 100 100 3.7-3.8 4.6/8454=87...(14) HB2 SER 127 - H LYS 85 far 0 50 0 - 9.4-10.3 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 99 100 100 99 3.6-4.1 756=55, 757/3.3=52...(14) HA GLU 81 + H LYS 85 OK 83 84 100 99 4.0-4.3 6919/3.1=63, 756=45...(12) HA LEU 69 + H LEU 72 OK 43 44 100 96 3.8-3.9 2009/3.4=37, 4.9/9874=34...(13) HB2 SER 138 - H LYS 85 far 0 57 0 - 8.2-9.0 HB3 SER 138 - H LYS 85 far 0 57 0 - 8.4-8.9 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 4.2-4.6 6250=100, 6249/6269=98...(14) H ILE 83 + H LYS 85 OK 48 48 100 99 4.3-4.4 4.4/9982=68, 4.4/9980=66...(7) HD22 ASN 139 + H LYS 85 OK 32 57 75 75 5.6-7.4 8838/3.6=74 H ALA 135 - H LYS 85 far 0 63 0 - 8.9-9.1 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 4.7-5.0 3.6/6269=76...(12) HG1 THR 74 + H LEU 72 OK 68 68 100 100 4.2-4.3 8503/3.6=77, 8572/3.0=72...(9) HB2 SER 44 - H ASP 40 far 0 98 0 - 6.6-7.7 HA PHE 67 - H LEU 72 far 0 41 0 - 6.7-6.8 HB3 SER 44 - H ASP 40 far 0 98 0 - 6.7-8.8 HA PHE 43 - H ASP 40 far 0 60 0 - 7.4-7.6 HA TRP 88 - H LYS 85 far 0 84 0 - 7.8-8.2 HA PHE 67 - H ASP 40 far 0 71 0 - 8.1-8.6 HA LYS 76 - H LYS 85 far 0 68 0 - 8.3-8.8 HA LYS 76 - H LEU 72 far 0 54 0 - 8.5-8.7 HA TRP 88 - H LEU 72 far 0 68 0 - 9.1-9.4 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 2 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 2.8-2.9 3.4=100 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 5 assignments used, quality = 1.00: * HA LEU 39 + H ASP 40 OK 100 100 100 100 3.6-3.6 3.6=100 HB2 TYR 70 + H LEU 72 OK 66 66 100 100 5.2-6.2 6724/3.4=96...(8) HA VAL 80 + H LYS 85 OK 60 81 75 99 6.6-6.8 6918/3.1=93, ~9964=63...(6) HA LEU 79 - H LYS 85 far 0 67 0 - 7.9-8.1 HA LEU 79 - H LEU 72 far 0 53 0 - 8.9-9.2 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 10 assignments used, quality = 1.00: * HB2 LEU 39 + H ASP 40 OK 100 100 100 100 2.3-2.5 4.3=100 QD1 LEU 116 - H LEU 72 far 0 64 0 - 5.8-6.3 HG3 ARG 35 - H ASP 40 far 0 83 0 - 6.4-8.1 QD2 LEU 69 - H LEU 72 far 0 34 0 - 6.7-6.8 QD1 LEU 29 - H ASP 40 far 0 85 0 - 7.3-7.9 QD1 LEU 29 - H LEU 72 far 0 51 0 - 7.3-8.0 QD2 LEU 116 - H LEU 72 far 0 36 0 - 7.5-7.9 QD2 LEU 116 - H ASP 40 far 0 63 0 - 7.6-7.9 HG12 ILE 136 - H LYS 85 far 0 78 0 - 8.9-9.4 QD1 LEU 116 - H ASP 40 far 0 98 0 - 9.3-9.8 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 8 assignments used, quality = 0.97: * HB3 LEU 39 + H ASP 40 OK 97 100 100 97 3.1-3.6 4.3=63, 3.3/6269=52...(12) HB VAL 82 - H LYS 85 far 0 82 0 - 5.4-5.6 HB2 LEU 69 - H LEU 72 far 0 66 0 - 5.9-6.0 HG2 LYS 86 - H LYS 85 far 0 73 0 - 6.0-6.7 HB2 ARG 35 - H ASP 40 far 0 63 0 - 7.2-8.2 HB2 ARG 109 - H LYS 85 far 0 83 0 - 9.0-11.3 HG LEU 116 - H LEU 72 far 0 39 0 - 9.3-10.0 HB VAL 82 - H LEU 72 far 0 67 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 6280 from nnoeabs.peaks (1.77, 8.57, 116.81 ppm; 4.34 A increased from 3.66 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 39 + H ASP 40 OK 100 100 100 100 4.1-4.5 3.0/6279=74...(10) HG LEU 72 + H LEU 72 OK 61 61 100 100 4.1-4.2 2.1/2141=93, 2.1/2149=81...(37) HD3 LYS 86 - H LYS 85 far 2 46 5 - 4.6-6.5 HB ILE 83 - H LYS 85 far 0 63 0 - 5.2-5.4 HB3 ARG 35 - H ASP 40 far 0 100 0 - 6.7-8.2 HG LEU 95 - H LEU 72 far 0 59 0 - 7.1-7.4 Violated in 0 structures by 0.00 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 4.2-4.4 860=94, 3.2/6279=88...(13) QD1 LEU 39 - H LEU 72 far 0 68 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 6282 from nnoeabs.peaks (0.67, 8.57, 116.81 ppm; 4.81 A increased from 4.05 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 39 + H ASP 40 OK 100 100 100 100 4.5-4.7 10755=83, 3.2/6279=82...(13) QD1 ILE 83 - H LYS 85 far 0 81 0 - 6.3-6.6 QD2 LEU 66 - H ASP 40 far 0 100 0 - 7.0-9.1 QD2 LEU 39 - H LEU 72 far 0 68 0 - 8.5-9.1 HB3 LEU 116 - H LEU 72 far 0 62 0 - 8.6-8.9 QD2 LEU 66 - H LEU 72 far 0 68 0 - 9.0-9.9 Violated in 0 structures by 0.00 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 - 9.2-10.0 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 2.3-2.7 3.3=100 HB3 ASP 41 - H ASP 40 far 0 63 0 - 5.1-6.4 HB2 ASN 139 - H LYS 85 far 0 83 0 - 9.0-9.4 HB3 ASN 139 - H LYS 85 far 0 57 0 - 9.3-9.8 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 11 assignments used, quality = 1.00: * HB3 ASP 40 + H ASP 40 OK 100 100 100 100 2.4-2.8 3.3=100 HB3 ASN 84 + H LYS 85 OK 44 48 100 92 3.1-3.4 1.8/2560=39, 4.7=38...(10) HB2 ASP 41 - H ASP 40 far 0 87 0 - 4.9-5.3 HB2 PHE 38 - H ASP 40 far 0 71 0 - 5.1-6.1 HB3 TYR 70 - H LEU 72 far 0 41 0 - 5.8-6.3 HE2 LYS 76 - H LEU 72 far 0 67 0 - 6.9-9.4 HB3 PHE 43 - H ASP 40 far 0 99 0 - 7.0-7.4 HE3 LYS 76 - H LYS 85 far 0 80 0 - 7.2-9.9 HE2 LYS 76 - H LYS 85 far 0 83 0 - 8.1-10.2 HE3 LYS 76 - H LEU 72 far 0 65 0 - 8.3-9.9 HB3 GLU 120 - H LEU 72 far 0 36 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 6286 from nnoeabs.peaks (7.38, 8.57, 116.81 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: * H ASP 41 + H ASP 40 OK 100 100 100 100 2.8-2.9 6293=100, 6295/3.3=30...(8) QD PHE 43 - H ASP 40 far 0 63 0 - 4.5-5.1 H GLY 77 - H LEU 72 far 0 53 0 - 8.1-8.2 H GLY 77 - H LYS 85 far 0 67 0 - 8.8-9.1 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...(7) H LEU 69 + H LEU 72 OK 67 67 100 100 4.7-4.9 6720/6732=80...(12) 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 = 0.98: * HA GLU 37 + H ASP 41 OK 98 100 100 98 3.4-4.1 757/4.4=65, 758/4.4=61...(5) 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 = 0.99: * HA PHE 38 + H ASP 41 OK 99 100 100 99 3.8-4.1 795=89, 903/3.8=45...(8) HB2 SER 44 - H ASP 41 far 0 98 0 - 4.7-5.6 HB3 SER 44 - H ASP 41 far 0 98 0 - 5.2-7.0 HA PHE 43 - H ASP 41 far 0 60 0 - 7.2-7.3 HA PHE 67 - H ASP 41 far 0 71 0 - 9.3-9.6 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 4.6-4.8 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 = 0.99: * H ASP 40 + H ASP 41 OK 99 100 100 99 2.8-2.9 6286=94, 3.3/6295=29...(8) 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 1 assignment used, quality = 1.00: * HA ASP 40 + H ASP 41 OK 100 100 100 100 3.6-3.6 3.6=100 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 3.6-3.9 4.4=61, 3.3/6293=55...(4) HB3 ASP 41 + H ASP 41 OK 60 63 100 96 2.6-3.6 3.8=92, 4.5/6300=38, 903/6290=15 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 92 100 100 92 2.3-2.5 4.4=57, 3.3/6293=53...(7) HB2 ASP 41 + H ASP 41 OK 82 87 100 94 2.2-2.5 3.8=87, 4.5/6300=37...(5) HB2 PHE 38 - H ASP 41 far 0 71 0 - 5.8-6.1 HB3 PHE 43 - H ASP 41 far 0 99 0 - 7.3-7.6 HB3 TYR 119 - H ASP 41 far 0 63 0 - 9.0-9.9 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 - 7.3-7.6 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 2.2-2.5 3.8=81, 4.5/6300=35...(5) HB3 ASP 40 + H ASP 41 OK 76 87 100 88 2.3-2.5 4.4=53, 3.3/6293=50...(7) HB3 ASP 41 + H ASP 41 OK 59 65 100 90 2.6-3.6 3.8=81, 4.5/6300=35, 903/6290=15 HB3 PHE 43 - H ASP 41 far 0 68 0 - 7.3-7.6 HB3 TYR 119 - H ASP 41 far 0 97 0 - 9.0-9.9 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 2.6-3.6 3.8=84, 4.5/6300=36...(4) HB2 ASP 41 + H ASP 41 OK 60 65 100 92 2.2-2.5 3.8=84, 4.5/6300=36...(5) HB2 ASP 40 + H ASP 41 OK 52 63 100 83 3.6-3.9 4.4=55, 3.3/6293=52...(4) HB3 TYR 119 - H ASP 41 far 0 89 0 - 9.0-9.9 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 4.5-4.7 6324/6300=84, 6322=61...(8) 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): 3 out of 6 assignments used, quality = 1.00: * HA PHE 38 + H LEU 42 OK 100 100 100 100 3.8-4.1 6290/6300=89, 903/4.5=73...(8) HB2 SER 44 + H LEU 42 OK 98 98 100 100 4.9-5.5 3.9/6342=78...(7) HA PHE 43 + H LEU 42 OK 60 60 100 100 5.4-5.5 2.8/6324=98, 3.6/6342=82...(5) HB3 SER 44 - H LEU 42 far 5 98 5 - 5.3-7.1 HA PHE 67 - H LEU 42 far 0 71 0 - 7.9-8.4 HA GLU 120 - H LEU 42 far 0 99 0 - 9.9-11.2 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 3.3-3.6 3.6/6305=57...(11) HB2 TYR 70 - H LEU 42 far 0 99 0 - 9.0-10.2 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...(7) 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 4.3-4.6 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 far 0 63 0 - 4.9-5.3 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): 2 out of 5 assignments used, quality = 0.98: * HB2 ASP 41 + H LEU 42 OK 95 100 100 95 2.6-3.9 4.5=85, 3.8/6300=61...(5) HB3 ASP 41 + H LEU 42 OK 62 65 100 95 2.5-3.7 4.5=85, 3.8/6300=61...(4) HB3 ASP 40 - H LEU 42 far 0 87 0 - 4.7-4.9 HB3 PHE 43 - H LEU 42 far 0 68 0 - 6.3-6.4 HB3 TYR 119 - H LEU 42 far 0 97 0 - 6.6-7.3 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 2.5-3.7 4.5=100 HB2 ASP 41 + H LEU 42 OK 65 65 100 100 2.6-3.9 4.5=100 HB2 ASP 40 - H LEU 42 far 0 63 0 - 5.5-5.8 HB3 TYR 119 - H LEU 42 far 0 89 0 - 6.6-7.3 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 2.8-2.8 2.9=100 HB3 PHE 45 - H LEU 42 far 0 92 0 - 5.3-5.8 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 2.7-2.9 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 1 assignment used, quality = 1.00: * HB3 LEU 42 + H LEU 42 OK 100 100 100 100 2.2-2.4 3.8=100 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 4.1-4.4 934/3.8=80, 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 4.2-4.3 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 4.1-4.2 2.1/6314=68, 5.1=60...(10) 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 2.8-2.9 6324=100, 6327/3.8=45...(13) 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 2 assignments used, quality = 1.00: * HA LEU 39 + H PHE 43 OK 100 100 100 100 3.5-3.9 6304/6324=88...(7) HB2 TYR 70 - H PHE 43 far 0 99 0 - 9.8-10.9 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 4.5-4.7 6301=93, 6300/6324=82...(8) QD PHE 43 + H PHE 43 OK 63 63 100 100 2.5-3.1 4.3=100 H ARG 49 - H PHE 43 far 0 99 0 - 9.3-10.0 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 4.9-5.0 894/3.3=100, 3.6/6324=99...(5) HA SER 44 + H PHE 43 OK 96 97 100 99 5.4-5.5 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 2.8-2.9 6317=99, 3.8/6327=45...(13) 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 3.6-3.6 3.6=100 HB3 PHE 45 - H PHE 43 far 0 92 0 - 6.0-6.5 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 3.7-3.8 4.5=94, 1.8/6327=82...(14) 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 2.3-2.5 4.5=82, 1.8/6326=72...(14) QG2 ILE 56 - H PHE 43 far 0 100 0 - 8.8-9.9 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 2.6-3.2 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 3.9-4.3 2.1/6330=74, 947/3.6=72...(14) 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 3.2-3.6 2.1/6329=74, 2.1/6328=69...(15) Violated in 0 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 2.7-2.8 2.8=100 HA PHE 38 - H PHE 43 far 0 60 0 - 6.5-6.8 HA PHE 45 - H PHE 43 far 0 83 0 - 6.7-7.0 HA PHE 67 - H PHE 43 far 0 100 0 - 8.6-9.1 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 2.5-2.7 3.8=100 HB3 TYR 115 - H PHE 43 far 0 100 0 - 6.6-9.1 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 6 assignments used, quality = 1.00: * HB3 PHE 43 + H PHE 43 OK 100 100 100 100 3.6-3.6 3.8=100 HB2 ASP 41 - H PHE 43 far 0 68 0 - 5.4-6.3 HB3 ASP 40 - H PHE 43 far 0 99 0 - 5.9-6.0 HB3 MET 46 - H PHE 43 far 0 71 0 - 6.3-7.4 HB2 PHE 38 - H PHE 43 far 0 89 0 - 7.6-8.4 HB3 TYR 70 - H PHE 43 far 0 89 0 - 9.5-10.4 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 2.5-3.1 4.3=100 H ASP 41 + H PHE 43 OK 65 65 100 99 4.5-4.7 3.7/6324=86, 6301=52...(8) 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 1 assignment used, quality = 1.00: * H SER 44 + H PHE 43 OK 100 100 100 100 2.8-2.9 3.3=100 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 3.9-4.4 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 = 0.99: * HA ASP 40 + H SER 44 OK 99 100 100 99 3.9-4.2 4.9/894=83, 875/4.5=75...(5) 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 3.7-3.9 894=79, 3.6/6342=37...(11) 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 4.0-4.3 6324/3.3=76, 3.6/894=69...(10) Violated in 0 structures by 0.00 A. Peak 6343 from nnoeabs.peaks (3.45, 7.82, 115.84 ppm; 4.97 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 42 + H SER 44 OK 100 100 100 100 4.4-4.9 2.9/6342=72, 917/3.2=55...(9) HB3 PHE 45 - H SER 44 far 5 92 5 - 5.2-5.6 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 2.8-2.9 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 - 5.1-5.3 HA PHE 38 - H SER 44 far 0 60 0 - 7.8-8.2 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 2.3-2.5 4.5=100 HB3 TYR 115 - H SER 44 far 0 100 0 - 8.5-11.4 Violated in 0 structures by 0.00 A. Peak 6347 from nnoeabs.peaks (2.74, 7.82, 115.84 ppm; 4.88 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PHE 43 + H SER 44 OK 100 100 100 100 3.5-3.8 4.5=100 HB3 ASP 40 - H SER 44 far 0 99 0 - 5.7-6.0 HB2 ASP 41 - H SER 44 far 0 68 0 - 5.8-6.1 HB3 MET 46 - H SER 44 far 0 71 0 - 6.6-7.6 HB2 PHE 38 - H SER 44 far 0 89 0 - 9.6-10.1 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 4.1-4.3 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...(8) 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 2 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 3.7-3.9 894=75, 3.6/6342=36...(11) 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 2.3-2.9 3.9=61, 1.8/1006=33...(14) HB3 SER 44 + H SER 44 OK 90 100 100 90 2.2-3.6 3.9=61, 1.8/1006=34...(10) HA PHE 38 - H SER 44 far 0 98 0 - 7.8-8.2 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 2.3-2.9 3.9=61, 1.8/1006=33...(14) * HB3 SER 44 + H SER 44 OK 90 100 100 90 2.2-3.6 3.9=61, 1.8/1006=34...(10) HA PHE 38 - H SER 44 far 0 98 0 - 7.8-8.2 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 2.5-2.7 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 4.2-4.7 4.4/11210=44, ~6395=39...(12) H LYS 48 - H SER 44 far 0 57 0 - 6.0-6.9 Violated in 3 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 3.7-4.1 894/3.2=80, 895/4.6=48...(6) 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 98 100 100 98 3.3-3.8 918/3.5=50, 6343/3.2=41...(11) HB3 PHE 45 + H PHE 45 OK 92 92 100 100 2.9-3.1 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 3.9-4.4 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 = 0.97: HA PHE 45 + H PHE 45 OK 83 83 100 100 2.8-2.9 2.8=100 * HA PHE 43 + H PHE 45 OK 82 100 95 86 4.0-4.7 2.8/6359=42, 4.9/917=29...(9) HA PHE 38 - H PHE 45 far 0 60 0 - 7.9-8.3 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 2.5-2.7 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 92 97 100 94 3.7-4.1 894/3.2=77, 895/4.6=46...(6) 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 2.5-3.1 4.6=69, 1.8/1004=38...(12) HB3 SER 44 + H PHE 45 OK 97 100 100 97 3.5-4.2 4.6=69, 1.8/1004=41...(11) HA PHE 38 - H PHE 45 far 0 98 0 - 7.9-8.3 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 2.5-3.1 4.6=69, 1.8/1004=38...(12) * HB3 SER 44 + H PHE 45 OK 97 100 100 97 3.5-4.2 4.6=69, 1.8/1004=41...(11) HA PHE 38 - H PHE 45 far 0 98 0 - 7.9-8.3 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 68 83 95 86 4.0-4.7 2.8/6359=42, 4.9/917=29...(9) 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 - 8.6-9.6 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 2.9-3.1 3.5=100 HA LEU 42 + H PHE 45 OK 91 93 100 97 3.3-3.8 918/3.5=46, 6343/3.2=36...(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 3.7-4.0 4.2=97, 6382/3.0=61...(10) Violated in 0 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 2.5-2.9 3.0=100 H LYS 48 - H PHE 45 far 0 57 0 - 4.9-5.3 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 3.9-4.4 947/10740=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 - 8.8-9.9 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 3.4-3.9 3.6/6355=59, 971/4.0=51...(20) 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 - 9.5-9.9 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 4.2-5.0 6395/3.0=100...(8) HA ASP 41 + H MET 46 OK 91 97 100 93 6.4-6.8 894/6355=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 2.5-2.9 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 83 83 100 100 3.4-3.9 3.6/6355=58...(20) 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 2.4-3.0 4.4=100 HD3 PRO 52 - H MET 46 far 0 78 0 - 6.7-8.1 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 90 93 100 96 3.9-4.4 947/10740=57, 918/4.4=51...(6) HB2 TYR 117 - H MET 46 far 0 97 0 - 8.8-9.9 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 2.2-3.0 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 2.7-3.6 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 2.7-3.6 4.0=100 HB3 PHE 43 - H MET 46 far 0 71 0 - 5.2-5.9 HB3 TYR 115 - H MET 46 far 0 57 0 - 6.8-9.5 Violated in 0 structures by 0.00 A. Peak 6388 from nnoeabs.peaks (2.39, 8.54, 117.25 ppm; 3.92 A): 1 out of 4 assignments used, quality = 1.00: * HG2 MET 46 + H MET 46 OK 100 100 100 100 2.1-3.2 1.8/9795=76, 1066=59...(18) QE MET 46 - H MET 46 far 3 60 5 - 4.2-4.6 HB2 GLN 47 - H MET 46 far 0 57 0 - 5.3-5.9 HB3 PRO 118 - H MET 46 far 0 57 0 - 7.2-9.1 Violated in 0 structures by 0.00 A. Peak 6390 from nnoeabs.peaks (2.42, 8.54, 117.25 ppm; 4.32 A): 2 out of 5 assignments used, quality = 0.96: * QE MET 46 + H MET 46 OK 90 100 90 100 4.2-4.6 1082=76, 3.3/9795=66...(15) HG2 MET 46 + H MET 46 OK 60 60 100 100 2.1-3.2 1.8/9795=87, 5.1=61...(18) HG3 GLN 47 - H MET 46 far 0 99 0 - 5.1-6.4 HG2 GLN 47 - H MET 46 far 0 99 0 - 6.2-7.1 HB3 PRO 118 - H MET 46 far 0 100 0 - 7.2-9.1 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 2.5-2.6 3.0=100 H THR 51 - H MET 46 far 0 76 0 - 5.9-6.6 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 3.9-4.4 4.8/6395=73, 971/6400=69...(11) HA PHE 45 + H GLN 47 OK 82 83 100 99 4.1-4.7 2.8/6396=76, 4.9/6395=72...(9) 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 3.3-3.6 996=55, 6430/6434=40...(11) HA ASP 41 - H GLN 47 far 0 97 0 - 7.3-7.9 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 3.6-4.1 3.6/6395=85, ~6355=46...(4) 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 4.1-4.7 6431/6434=81...(9) HA PHE 43 + H GLN 47 OK 82 83 100 99 3.9-4.4 4.8/6395=70, 971/6400=50...(11) 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 2.5-2.6 3.0=100 H LYS 48 + H GLN 47 OK 49 57 100 85 2.5-3.0 4.6=44, 4.9/1128=27...(13) 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 3.4-3.5 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 = 0.99: * HB2 MET 46 + H GLN 47 OK 99 100 100 99 2.6-4.2 4.6=75, 3.0/6402=45...(16) Violated in 1 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 3.8-4.3 4.6=100 HB3 PHE 43 + H GLN 47 OK 64 71 100 90 4.9-5.4 3.0/6394=34, ~6375=24...(13) HB3 TYR 115 - H GLN 47 far 0 57 0 - 7.7-11.0 HB2 ASN 54 - H GLN 47 far 0 60 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 6402 from nnoeabs.peaks (2.39, 7.99, 119.79 ppm; 3.70 A): 2 out of 4 assignments used, quality = 0.99: * HG2 MET 46 + H GLN 47 OK 97 100 100 97 2.3-4.0 6388/3.0=52, 3.0/6400=48...(17) HB2 GLN 47 + H GLN 47 OK 55 57 100 96 2.9-3.4 4.0=81, 3.0/1128=51...(6) QE MET 46 - H GLN 47 far 0 60 0 - 4.3-4.9 HB3 PRO 118 - H GLN 47 far 0 57 0 - 8.7-10.5 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 1 assignment used, quality = 1.00: * HG3 MET 46 + H GLN 47 OK 100 100 100 100 2.5-4.2 3.0/6400=100...(17) Violated in 0 structures by 0.00 A. Peak 6404 from nnoeabs.peaks (2.42, 7.99, 119.79 ppm; 3.82 A): 2 out of 5 assignments used, quality = 0.97: HG3 GLN 47 + H GLN 47 OK 93 99 100 94 3.2-4.1 1128=87, 4.9/6434=37...(6) HG2 MET 46 + H GLN 47 OK 57 60 100 95 2.3-4.0 3.0/6400=51, ~9795=35...(17) HG2 GLN 47 - H GLN 47 far 0 99 0 - 4.2-4.5 ! QE MET 46 - H GLN 47 far 0 100 0 - 4.3-4.9 HB3 PRO 118 - H GLN 47 far 0 100 0 - 8.7-10.5 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 - 6.4-7.7 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 4 assignments used, quality = 0.99: * HB2 GLN 47 + H GLN 47 OK 96 100 100 96 2.9-3.4 4.0=74, 3.0/1128=48...(6) HB3 GLN 47 + H GLN 47 OK 74 78 100 95 2.1-2.2 4.0=74, 3.0/1119=48...(5) HG2 MET 46 + H GLN 47 OK 47 57 90 92 2.3-4.0 3.0/6400=45, ~9795=30...(14) HE2 LYS 123 - H GLN 47 far 0 99 0 - 10.0-12.1 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 = 0.98: * HB3 GLN 47 + H GLN 47 OK 92 100 100 92 2.1-2.2 4.0=64, 3.0/1119=44...(5) HB2 GLN 47 + H GLN 47 OK 71 78 100 91 2.9-3.4 4.0=64, 3.0/1128=44...(6) HE2 LYS 123 - H GLN 47 far 0 90 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 6408 from nnoeabs.peaks (2.42, 7.99, 119.79 ppm; 4.02 A increased from 3.78 A): 1 out of 4 assignments used, quality = 1.00: HG3 GLN 47 + H GLN 47 OK 100 100 100 100 3.2-4.1 1128=100, 4.9/6434=41...(6) QE MET 46 - H GLN 47 far 15 99 15 - 4.3-4.9 ! HG2 GLN 47 - H GLN 47 far 10 100 10 - 4.2-4.5 HB3 PRO 118 - H GLN 47 far 0 99 0 - 8.7-10.5 Violated in 2 structures by 0.00 A. Peak 6409 from nnoeabs.peaks (2.42, 7.99, 119.79 ppm; 4.02 A increased from 3.78 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLN 47 + H GLN 47 OK 100 100 100 100 3.2-4.1 1128=100, 4.9/6434=41...(6) QE MET 46 - H GLN 47 far 15 99 15 - 4.3-4.9 HG2 GLN 47 - H GLN 47 far 10 100 10 - 4.2-4.5 HB3 PRO 118 - H GLN 47 far 0 99 0 - 8.7-10.5 Violated in 2 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 2.5-3.0 6434=88, 6437/4.0=34...(13) H MET 46 + H GLN 47 OK 57 57 100 100 2.5-2.6 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 5 assignments used, quality = 1.00: * HA GLN 47 + HE21 GLN 47 OK 100 100 100 100 3.4-5.6 5.1=100 HA3 GLY 50 - HE21 GLN 47 lone 0 73 35 2 5.3-10.1 HA TYR 27 - HE22 GLN 25 far 0 49 0 - 6.7-9.9 HA LEU 66 - HE22 GLN 25 far 0 27 0 - 9.6-12.3 HA LEU 66 - HE22 GLN 62 far 0 39 0 - 9.6-11.9 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 9 assignments used, quality = 1.00: * HB2 GLN 47 + HE21 GLN 47 OK 100 100 100 100 1.9-4.5 4.6=100 HB3 GLN 47 + HE21 GLN 47 OK 78 78 100 100 2.9-4.6 4.6=100 HG2 GLN 25 + HE22 GLN 25 OK 24 24 100 100 2.1-4.0 3.5=100 HG2 GLN 25 - HE22 GLN 62 poor 7 35 100 20 3.5-5.1 8361/8340=13, 2.9/11461=7 HG2 MET 46 - HE21 GLN 47 far 3 57 5 - 6.2-9.9 HG2 MET 59 - HE22 GLN 62 far 0 42 0 - 6.6-10.6 HG3 MET 59 - HE22 GLN 62 far 0 35 0 - 7.4-9.3 HG2 MET 59 - HE22 GLN 25 far 0 30 0 - 9.8-14.2 HB2 PRO 98 - HE22 GLN 62 far 0 64 0 - 10.0-12.1 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 2.9-4.6 4.6=100 HB2 GLN 47 + HE21 GLN 47 OK 78 78 100 100 1.9-4.5 4.6=100 HB2 PRO 98 - HE22 GLN 62 far 0 64 0 - 10.0-12.1 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 2.2-3.5 3.5=100 HG3 GLN 25 + HE22 GLN 25 OK 31 31 100 100 2.1-3.5 3.5=100 HG3 GLN 25 - HE22 GLN 62 far 0 44 0 - 4.3-5.5 HG3 GLU 28 - HE22 GLN 25 far 0 24 0 - 5.2-8.8 HG2 MET 68 - HE22 GLN 25 far 0 50 0 - 6.7-8.9 QE MET 46 - HE21 GLN 47 far 0 99 0 - 6.8-9.5 HG2 MET 68 - HE22 GLN 62 far 0 69 0 - 8.5-9.6 HG2 MET 11 - HE22 GLN 62 far 0 59 0 - 9.6-16.8 HG2 MET 11 - HE22 GLN 25 far 0 42 0 - 9.7-19.9 HG3 GLU 28 - HE22 GLN 62 far 0 35 0 - 9.7-12.7 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 2.2-3.5 3.5=100 HG3 GLN 25 + HE22 GLN 25 OK 31 31 100 100 2.1-3.5 3.5=100 HG3 GLN 25 - HE22 GLN 62 far 0 44 0 - 4.3-5.5 HG3 GLU 28 - HE22 GLN 25 far 0 24 0 - 5.2-8.8 HG2 MET 68 - HE22 GLN 25 far 0 50 0 - 6.7-8.9 QE MET 46 - HE21 GLN 47 far 0 99 0 - 6.8-9.5 HG2 MET 68 - HE22 GLN 62 far 0 69 0 - 8.5-9.6 HG2 MET 11 - HE22 GLN 62 far 0 59 0 - 9.6-16.8 HG2 MET 11 - HE22 GLN 25 far 0 42 0 - 9.7-19.9 HG3 GLU 28 - HE22 GLN 62 far 0 35 0 - 9.7-12.7 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 4 assignments used, quality = 1.00: * HB2 GLN 47 + HE22 GLN 47 OK 100 100 100 100 3.4-4.7 4.6=100 HB3 GLN 47 + HE22 GLN 47 OK 77 77 100 100 3.9-5.4 4.6=100 HG2 GLN 25 + HE21 GLN 25 OK 29 29 100 100 3.4-4.1 3.5=100 HG2 MET 46 - HE22 GLN 47 far 0 56 0 - 7.2-10.5 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 6 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 3.5-4.1 3.5=100 HG3 GLN 25 + HE21 GLN 25 OK 36 36 100 100 2.2-4.0 3.5=100 HG3 GLU 28 - HE21 GLN 25 far 0 29 0 - 5.2-8.9 HG2 MET 68 - HE21 GLN 25 far 0 58 0 - 6.5-10.6 QE MET 46 - HE22 GLN 47 far 0 98 0 - 7.3-9.6 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 6 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 3.5-4.1 3.5=100 HG3 GLN 25 + HE21 GLN 25 OK 36 36 100 100 2.2-4.0 3.5=100 HG3 GLU 28 - HE21 GLN 25 far 0 29 0 - 5.2-8.9 HG2 MET 68 - HE21 GLN 25 far 0 58 0 - 6.5-10.6 QE MET 46 - HE22 GLN 47 far 0 98 0 - 7.3-9.6 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 3 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 0 52 0 - 3.8-6.6 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; 4.94 A increased from 4.65 A): 1 out of 3 assignments used, quality = 0.99: * HA SER 44 + H LYS 48 OK 99 100 100 99 3.8-5.0 6395/6434=76...(8) HA SER 103 - H LEU 108 far 0 63 0 - 6.5-6.9 HA ASP 41 - H LYS 48 far 0 97 0 - 8.3-8.9 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 3.8-4.2 1020/6443=66, 1019=55...(13) HA PHE 43 - H LYS 48 far 0 83 0 - 6.6-7.1 HB THR 92 - H LEU 108 far 0 36 0 - 7.8-8.2 HB THR 102 - H LEU 108 far 0 53 0 - 9.2-10.7 HA ILE 101 - H LEU 108 far 0 62 0 - 9.2-9.7 HA THR 102 - H LEU 108 far 0 63 0 - 9.4-10.3 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): 1 out of 2 assignments used, quality = 1.00: * HA MET 46 + H LYS 48 OK 100 100 100 100 3.7-4.6 3.6/6434=100...(10) HA TYR 112 - H LEU 108 far 0 57 0 - 8.0-8.1 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 = 0.95: * H GLN 47 + H LYS 48 OK 95 100 100 95 2.5-3.0 6412=63, 4.0/6437=37...(12) H THR 51 - H LYS 48 far 0 76 0 - 4.7-5.0 H ALA 104 - H LEU 108 far 0 60 0 - 5.7-6.1 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 - 5.6-7.0 HA THR 110 - H LEU 108 far 0 51 0 - 7.1-7.2 HA LEU 66 - H LEU 108 far 0 34 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 6436 from nnoeabs.peaks (2.36, 8.51, 121.41 ppm; 3.86 A): 1 out of 7 assignments used, quality = 0.77: HB3 GLN 47 + H LYS 48 OK 77 78 100 98 2.8-3.6 1.8/1108=59, 4.7=57...(10) ! HB2 GLN 47 - H LYS 48 far 5 100 5 - 3.9-4.3 HG2 MET 46 - H LYS 48 far 0 57 0 - 5.0-6.2 HG3 MET 59 - H LEU 108 far 0 31 0 - 5.2-7.3 HG2 MET 59 - H LEU 108 far 0 37 0 - 5.7-8.2 HB ILE 91 - H LEU 108 far 0 31 0 - 6.8-7.2 HE2 LYS 123 - H LYS 48 far 0 99 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 6437 from nnoeabs.peaks (2.33, 8.51, 121.41 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.98: * HB3 GLN 47 + H LYS 48 OK 98 100 100 98 2.8-3.6 1.8/1108=58, 4.7=56...(10) HB2 GLN 47 - H LYS 48 far 4 78 5 - 3.9-4.3 HE2 LYS 123 - H LYS 48 far 0 90 0 - 9.9-12.1 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 4 assignments used, quality = 1.00: HG3 GLN 47 + H LYS 48 OK 100 100 100 100 2.3-3.3 3.0/6437=63, 4.9=54...(18) * HG2 GLN 47 + H LYS 48 OK 75 100 75 99 3.4-4.5 3.0/6437=63, 4.9=54...(14) QE MET 46 - H LYS 48 far 0 99 0 - 6.1-6.5 HB3 PRO 118 - H LYS 48 far 0 99 0 - 8.6-10.2 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 4 assignments used, quality = 1.00: * HG3 GLN 47 + H LYS 48 OK 100 100 100 100 2.3-3.3 3.0/6437=63, 4.9=54...(18) HG2 GLN 47 + H LYS 48 OK 75 100 75 99 3.4-4.5 3.0/6437=63, 4.9=54...(14) QE MET 46 - H LYS 48 far 0 99 0 - 6.1-6.5 HB3 PRO 118 - H LYS 48 far 0 99 0 - 8.6-10.2 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 4 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 - 4.5-4.9 HB3 SER 103 - H LEU 108 far 0 59 0 - 6.1-7.9 HA LYS 86 - H LEU 108 far 0 44 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 6443 from nnoeabs.peaks (1.87, 8.51, 121.41 ppm; 3.16 A): 1 out of 4 assignments used, quality = 0.99: HB3 LYS 48 + H LYS 48 OK 99 99 100 100 2.2-2.9 1149=99, 2.9/1172=43...(21) ! HB2 LYS 48 - H LYS 48 far 0 100 0 - 3.5-3.6 HB3 GLN 111 - H LEU 108 far 0 31 0 - 6.5-6.9 HG LEU 69 - H LEU 108 far 0 59 0 - 7.1-7.3 Violated in 0 structures by 0.00 A. Peak 6444 from nnoeabs.peaks (1.87, 8.51, 121.41 ppm; 3.16 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LYS 48 + H LYS 48 OK 100 100 100 100 2.2-2.9 1149=98, 2.9/1172=43...(21) HB2 LYS 48 - H LYS 48 far 0 99 0 - 3.5-3.6 HB ILE 101 - H LEU 108 far 0 36 0 - 6.4-7.3 HB3 GLN 111 - H LEU 108 far 0 41 0 - 6.5-6.9 HG LEU 69 - H LEU 108 far 0 53 0 - 7.1-7.3 HB3 LEU 69 - H LEU 108 far 0 29 0 - 9.1-9.4 HB3 ARG 89 - H LEU 108 far 0 37 0 - 9.9-10.9 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 2 assignments used, quality = 1.00: * HG2 LYS 48 + H LYS 48 OK 100 100 100 100 2.0-3.8 1172=100, 2.9/6443=75...(24) HG12 ILE 91 - H LEU 108 far 0 41 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 6446 from nnoeabs.peaks (1.60, 8.51, 121.41 ppm; 3.45 A): 3 out of 6 assignments used, quality = 0.89: HG LEU 108 + H LEU 108 OK 61 61 100 100 1.9-2.2 2.1/3501=55, 2.1/3509=55...(17) HG3 ARG 49 + H LYS 48 OK 55 95 70 83 3.4-6.7 6458/6453=48, 3493=29...(10) * HG3 LYS 48 + H LYS 48 OK 40 100 40 100 1.8-4.2 1.8/1172=65, 2.9/6443=60...(26) HG3 ARG 109 - H LEU 108 far 0 41 0 - 6.6-7.3 HB2 LEU 97 - H LEU 108 far 0 62 0 - 7.7-8.6 HB3 LEU 64 - H LEU 108 far 0 53 0 - 7.9-8.8 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 6 assignments used, quality = 1.00: HD3 LYS 48 + H LYS 48 OK 99 99 100 100 2.0-4.1 3.0/1172=64, 3.6/6444=63...(28) * HD2 LYS 48 + H LYS 48 OK 65 100 65 100 3.1-4.5 3.0/1172=64, 3.6/6444=63...(28) HB2 PRO 57 - H LEU 108 far 0 51 0 - 7.2-7.8 HG LEU 97 - H LEU 108 far 0 48 0 - 8.3-8.9 HB2 LYS 114 - H LEU 108 far 0 53 0 - 9.5-10.3 HG13 ILE 136 - H LEU 108 far 0 56 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 6448 from nnoeabs.peaks (1.67, 8.51, 121.41 ppm; 5.72 A): 2 out of 6 assignments used, quality = 1.00: * HD3 LYS 48 + H LYS 48 OK 100 100 100 100 2.0-4.1 3.0/1172=97, 3.6/6444=97...(28) HD2 LYS 48 + H LYS 48 OK 99 99 100 100 3.1-4.5 3.0/1172=97, 3.6/6444=97...(28) HB2 PRO 57 - H LEU 108 far 0 41 0 - 7.2-7.8 HG LEU 97 - H LEU 108 far 0 57 0 - 8.3-8.9 HB2 LYS 114 - H LEU 108 far 0 42 0 - 9.5-10.3 HG13 ILE 136 - H LEU 108 far 0 47 0 - 9.5-10.9 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 2.5-2.6 6453=100, 4.3/6444=38...(14) H LYS 114 - H LEU 108 far 0 63 0 - 9.1-9.2 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 = 0.97: * H LYS 48 + H ARG 49 OK 97 100 100 97 2.5-2.6 6451=78, 6443/4.3=31...(14) H MET 46 - H ARG 49 far 0 57 0 - 4.7-5.3 H GLN 111 - H LYS 114 far 0 80 0 - 4.7-4.8 H LEU 108 - H LYS 114 far 0 100 0 - 9.1-9.2 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 1 assignment used, quality = 1.00: * HA LYS 48 + H ARG 49 OK 100 100 100 100 3.5-3.6 3.6=100 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 = 0.91: HB3 LYS 48 + H ARG 49 OK 86 99 95 91 2.4-4.3 6443/6453=55, 4.3=51...(10) * HB2 LYS 48 + H ARG 49 OK 40 100 45 88 3.5-4.0 4.3=51, 3.8/6453=45...(8) HB3 GLN 111 - H LYS 114 far 0 59 0 - 4.8-5.6 HG LEU 69 - H LYS 114 far 0 97 0 - 8.3-8.7 Violated in 1 structures by 0.00 A. Peak 6456 from nnoeabs.peaks (1.87, 7.39, 115.67 ppm; 3.42 A): 2 out of 5 assignments used, quality = 0.92: * HB3 LYS 48 + H ARG 49 OK 86 100 95 91 2.4-4.3 6444/6453=55, 4.3=51...(10) HB2 LYS 48 + H ARG 49 OK 39 99 45 88 3.5-4.0 4.3=51, 3.8/6453=45...(8) HB3 GLN 111 - H LYS 114 far 0 75 0 - 4.8-5.6 HG LEU 69 - H LYS 114 far 0 91 0 - 8.3-8.7 HB3 LEU 69 - H LYS 114 far 0 56 0 - 8.5-8.8 Violated in 1 structures by 0.00 A. Peak 6457 from nnoeabs.peaks (1.45, 7.39, 115.67 ppm; 3.65 A increased from 3.25 A): 1 out of 3 assignments used, quality = 0.97: HB3 LYS 114 + H LYS 114 OK 97 97 100 100 3.5-3.6 1.8/7404=90, 3754=85...(16) ! HG2 LYS 48 - H ARG 49 far 0 100 0 - 4.1-5.3 HB3 LEU 66 - H LYS 114 far 0 100 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 6458 from nnoeabs.peaks (1.60, 7.39, 115.67 ppm; 3.64 A): 1 out of 5 assignments used, quality = 0.90: HG3 ARG 49 + H ARG 49 OK 90 95 95 100 1.7-4.2 1.8/6466=78, 1274=75...(15) ! HG3 LYS 48 - H ARG 49 far 5 100 5 - 2.4-5.4 HG3 ARG 109 - H LYS 114 far 0 75 0 - 7.3-8.9 HB2 LEU 79 - H LYS 114 far 0 99 0 - 7.9-8.6 HB3 LEU 64 - H LYS 114 far 0 91 0 - 9.4-10.3 Violated in 1 structures by 0.03 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 - 8.9-10.4 HA PRO 118 - H LYS 114 far 0 98 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 6464 from nnoeabs.peaks (1.74, 7.39, 115.67 ppm; 3.68 A increased from 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 3.7=96, 1.8/6465=77...(15) HB3 ARG 109 - H LYS 114 far 0 84 0 - 7.4-8.6 HG LEU 66 - H LYS 114 far 0 88 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 6465 from nnoeabs.peaks (1.34, 7.39, 115.67 ppm; 3.56 A increased from 3.35 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 49 + H ARG 49 OK 100 100 100 100 2.8-3.6 3.7=86, 1.8/6464=69...(15) Violated in 1 structures by 0.00 A. Peak 6466 from nnoeabs.peaks (1.39, 7.39, 115.67 ppm; 3.44 A): 1 out of 6 assignments used, quality = 1.00: * HG2 ARG 49 + H ARG 49 OK 100 100 100 100 2.1-3.3 1265=67, 1.8/6458=66...(14) HD2 LYS 114 - H LYS 114 far 0 80 0 - 4.6-5.0 HG LEU 116 - H LYS 114 far 0 89 0 - 5.7-6.3 HB2 ARG 109 - H LYS 114 far 0 99 0 - 7.3-8.3 HG LEU 132 - H LYS 114 far 0 97 0 - 9.2-9.6 HB2 LEU 69 - H LYS 114 far 0 100 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 6467 from nnoeabs.peaks (1.61, 7.39, 115.67 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.95: * HG3 ARG 49 + H ARG 49 OK 95 100 95 100 1.7-4.2 1274=89, 1.8/6466=81...(16) HG3 LYS 48 - H ARG 49 far 5 95 5 - 2.4-5.4 HB2 LEU 79 - H LYS 114 far 0 84 0 - 7.9-8.6 HB3 LEU 64 - H LYS 114 far 0 100 0 - 9.4-10.3 Violated in 1 structures by 0.02 A. Peak 6468 from nnoeabs.peaks (2.07, 7.39, 115.67 ppm; 4.74 A): 1 out of 6 assignments used, quality = 1.00: * HD2 ARG 49 + H ARG 49 OK 100 100 100 100 3.8-4.9 10664=91, 3.0/6466=87...(14) HB2 PRO 52 - H ARG 49 far 0 90 0 - 6.0-6.9 HG2 PRO 118 - H ARG 49 far 0 90 0 - 6.5-7.5 HG2 PRO 118 - H LYS 114 far 0 89 0 - 8.3-9.0 HG2 GLU 122 - H ARG 49 far 0 99 0 - 9.2-11.7 HB VAL 53 - H ARG 49 far 0 65 0 - 9.5-10.6 Violated in 1 structures by 0.01 A. Peak 6469 from nnoeabs.peaks (3.08, 7.39, 115.67 ppm; 5.38 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 49 + H ARG 49 OK 100 100 100 100 4.0-4.5 3.0/6466=96, 3.0/6458=95...(16) HA TYR 119 - H ARG 49 far 0 100 0 - 8.6-9.9 HD3 ARG 49 - H LYS 114 far 0 100 0 - 9.6-11.9 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 2.5-2.7 6472=100, 6484/8208=41...(13) 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 2.5-2.7 6470=91, 8208/6484=38...(13) 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 3.2-3.4 3.6=80, 2.9/6472=54...(10) HA2 GLY 50 + H GLY 50 OK 97 97 100 100 2.4-3.0 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 3.7-3.9 4.7=84, 6464/6472=72...(10) Violated in 0 structures by 0.00 A. Peak 6475 from nnoeabs.peaks (1.34, 7.66, 106.82 ppm; 4.77 A increased from 4.49 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 49 + H GLY 50 OK 100 100 100 100 4.3-4.6 4.7=100 Violated in 0 structures by 0.00 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 2.8-4.4 1.8/6477=86...(9) Violated in 0 structures by 0.00 A. Peak 6477 from nnoeabs.peaks (1.61, 7.66, 106.82 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 49 + H GLY 50 OK 100 100 100 100 3.1-4.3 1.8/6476=69...(11) HG3 LYS 48 - H GLY 50 far 0 95 0 - 4.7-6.7 Violated in 1 structures by 0.00 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 2.4-3.0 2.9=100 HA ARG 49 + H GLY 50 OK 97 97 100 100 3.2-3.4 3.6=91, 2.9/6472=58...(10) Violated in 0 structures by 0.00 A. Peak 6481 from nnoeabs.peaks (3.82, 7.66, 106.82 ppm; 3.00 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 50 + H GLY 50 OK 100 100 100 100 2.3-3.0 2.9=100 HA GLN 47 - H GLY 50 far 0 73 0 - 3.4-3.8 HD2 PRO 118 - H GLY 50 far 0 99 0 - 9.6-10.9 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 2.0-2.5 6484=100, 8208/6472=30...(13) H GLN 47 - H GLY 50 far 0 76 0 - 4.9-5.4 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 2.0-2.5 6482=99, 6472/8208=30...(13) 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 3.0-3.4 3.6=100 HA ARG 49 - H THR 51 far 0 97 0 - 4.4-5.1 HA PRO 118 - H THR 51 far 0 87 0 - 9.5-11.3 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 3.1-3.5 3.6=94, 2.9/6484=64...(6) HA GLN 47 + H THR 51 OK 48 73 100 66 2.8-3.7 3.6/10653=21...(7) HD2 PRO 118 - H THR 51 far 0 99 0 - 8.1-9.2 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 1 assignment used, quality = 1.00: * HA THR 51 + H THR 51 OK 100 100 100 100 2.9-2.9 2.9=100 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 3.1-3.5 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 = 0.99: * QG2 THR 51 + H THR 51 OK 99 100 100 99 1.9-2.4 1317=82, 8192/6484=33...(17) 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 2.2-2.6 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 3.2-3.9 3.9=100 HD2 ARG 49 - H VAL 53 far 0 90 0 - 8.3-11.3 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 2 assignments used, quality = 1.00: * HB3 PRO 52 + H VAL 53 OK 100 100 100 100 2.1-3.4 3.9=100 HG2 PRO 52 + H VAL 53 OK 79 100 100 79 4.0-5.6 ~9845=62, 1365/3.0=24...(4) 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 2 assignments used, quality = 1.00: HB3 PRO 52 + H VAL 53 OK 100 100 100 100 2.1-3.4 3.9=100 * HG2 PRO 52 + H VAL 53 OK 79 100 100 79 4.0-5.6 ~9845=62, 1365/3.0=24...(4) 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 2.2-2.6 3.6=100 HD3 PRO 118 - H VAL 53 far 0 92 0 - 9.9-11.4 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 2.3-2.7 3.9=100 HD2 ARG 49 - H VAL 53 far 0 65 0 - 8.3-11.3 HG2 PRO 118 - H VAL 53 far 0 97 0 - 8.7-10.3 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 3.7-3.9 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 2 assignments used, quality = 1.00: * QG2 VAL 53 + H VAL 53 OK 100 100 100 100 2.2-3.1 1396=100, 1397/3.0=73...(8) QD2 LEU 26 - H VAL 53 far 0 81 0 - 9.8-10.5 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 2.2-2.5 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 2 assignments used, quality = 1.00: * HB3 ARG 55 + H ILE 56 OK 100 100 100 100 2.4-4.1 4.4=100 HG2 PRO 57 - H ILE 56 far 0 98 0 - 6.8-7.0 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 1 assignment used, quality = 1.00: * HB ILE 56 + H ILE 56 OK 100 100 100 100 2.4-2.9 4.0=100 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 3.6-3.9 4.0=100 QD1 LEU 64 - H ILE 56 far 0 99 0 - 8.8-9.5 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: * HG12 ILE 56 + H ILE 56 OK 100 100 100 100 2.1-4.4 4.8=100 HG13 ILE 56 + H ILE 56 OK 100 100 100 100 2.8-3.6 4.8=100 QD1 LEU 26 + H ILE 56 OK 69 78 100 88 5.9-6.4 10584/4.0=59...(6) QG2 THR 107 - H ILE 56 far 0 85 0 - 9.1-9.9 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: HG12 ILE 56 + H ILE 56 OK 100 100 100 100 2.1-4.4 4.8=100 * HG13 ILE 56 + H ILE 56 OK 100 100 100 100 2.8-3.6 4.8=100 QD1 LEU 26 + H ILE 56 OK 72 81 100 89 5.9-6.4 10584/4.0=62...(6) QG2 THR 107 - H ILE 56 far 0 83 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 6518 from nnoeabs.peaks (0.60, 8.66, 123.65 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * QD1 ILE 56 + H ILE 56 OK 100 100 100 100 3.7-4.2 5.0=100 QG2 ILE 58 + H ILE 56 OK 33 85 60 65 6.7-7.2 3.2/9825=41, 3.2/9825=40 QD1 LEU 66 - H ILE 56 far 0 81 0 - 7.3-8.0 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 2 assignments used, quality = 1.00: * HA PRO 57 + H ILE 58 OK 100 100 100 100 2.2-2.3 3.6=100 HA ILE 58 + H ILE 58 OK 76 76 100 100 2.8-2.9 3.0=100 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 3 assignments used, quality = 1.00: * HB2 PRO 57 + H ILE 58 OK 100 100 100 100 3.8-4.2 3.9=100 HB2 ARG 145 + H ARG 144 OK 79 80 100 98 4.6-7.0 4945/4.6=75, ~10516=74 HG2 ARG 140 - H ARG 144 far 5 97 5 - 6.7-12.1 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 2.2-2.3 3.6=100 HA ASP 137 - H ARG 144 far 0 53 0 - 8.7-13.2 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 5 assignments used, quality = 1.00: * HB ILE 58 + H ILE 58 OK 100 100 100 100 2.6-2.7 3.9=100 HB3 ARG 144 + H ARG 144 OK 56 56 100 100 2.3-3.6 4.0=95, 1.8/7878=74...(19) HG3 ARG 141 - H ARG 144 far 0 82 0 - 4.7-10.2 HG LEU 66 - H ILE 58 far 0 76 0 - 8.7-10.5 HG LEU 26 - H ILE 58 far 0 96 0 - 8.9-10.1 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 3.8-3.8 4.0=100 QD1 ILE 58 + H ILE 58 OK 83 83 100 100 3.0-3.2 4.9=100 QD1 ILE 56 + H ILE 58 OK 52 85 100 61 6.2-6.9 ~11204=40, ~8270=33 QD1 LEU 66 - H ILE 58 far 0 100 0 - 7.7-8.5 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 6 assignments used, quality = 1.00: * HG12 ILE 58 + H ILE 58 OK 100 100 100 100 1.9-2.2 4.5=100 HG13 ILE 58 + H ILE 58 OK 100 100 100 100 3.5-3.7 4.5=100 QG2 THR 102 - H ARG 144 far 0 84 0 - 8.3-16.5 HG2 LYS 61 - H ILE 58 far 0 83 0 - 8.6-10.6 HG3 LYS 61 - H ILE 58 far 0 68 0 - 8.8-10.6 QG2 THR 102 - H ILE 58 far 0 89 0 - 9.7-13.2 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 5 assignments used, quality = 1.00: * HG13 ILE 58 + H ILE 58 OK 100 100 100 100 3.5-3.7 4.5=100 HG12 ILE 58 + H ILE 58 OK 100 100 100 100 1.9-2.2 4.5=100 QG2 THR 102 - H ARG 144 far 0 74 0 - 8.3-16.5 HG2 LYS 61 - H ILE 58 far 0 71 0 - 8.6-10.6 QG2 THR 102 - H ILE 58 far 0 78 0 - 9.7-13.2 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 3.0-3.2 4.9=100 QG2 ILE 58 + H ILE 58 OK 83 83 100 100 3.8-3.8 4.0=100 QD1 LEU 66 - H ILE 58 far 0 87 0 - 7.7-8.5 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 2.1-2.2 1552=100, 1562/1568=53...(14) HA PRO 57 - H MET 59 far 0 76 0 - 5.4-5.6 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 4.2-4.4 4.4=100 HG LEU 97 - H MET 59 far 0 89 0 - 6.8-7.9 HB3 LEU 95 - H MET 59 far 0 100 0 - 7.3-7.9 HG LEU 66 - H MET 59 far 0 76 0 - 8.2-10.3 HG LEU 26 - H MET 59 far 0 96 0 - 8.8-10.0 Violated in 0 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 2.9-3.2 1568=100, 1562/1552=68...(14) QD1 ILE 58 + H MET 59 OK 83 83 100 100 3.8-4.0 1592=73, 3.1/1568=71...(18) QD1 ILE 56 - H MET 59 far 0 85 0 - 7.1-7.7 QD1 LEU 66 - H MET 59 far 0 100 0 - 7.4-8.2 Violated in 0 structures by 0.00 A. Peak 6539 from nnoeabs.peaks (1.28, 8.97, 125.89 ppm; 6.80 A): 2 out of 7 assignments used, quality = 1.00: * HG12 ILE 58 + H MET 59 OK 100 100 100 100 5.1-5.2 3.2/1568=100...(11) HG13 ILE 58 + H MET 59 OK 100 100 100 100 5.7-5.7 3.2/1568=100...(10) HG2 LYS 61 - H MET 59 far 12 83 15 - 7.0-8.8 HG3 LYS 61 - H MET 59 far 0 68 0 - 7.2-8.9 HB3 LEU 97 - H MET 59 far 0 63 0 - 7.3-8.8 QB ALA 104 - H MET 59 far 0 100 0 - 7.5-8.4 QG2 THR 102 - H MET 59 far 0 89 0 - 8.9-12.0 Violated in 0 structures by 0.00 A. Peak 6540 from nnoeabs.peaks (1.29, 8.97, 125.89 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: * HG13 ILE 58 + H MET 59 OK 100 100 100 100 5.7-5.7 3.2/1568=100...(10) HG12 ILE 58 + H MET 59 OK 100 100 100 100 5.1-5.2 3.2/1568=100...(11) HG2 LYS 61 - H MET 59 far 11 71 15 - 7.0-8.8 QB ALA 104 - H MET 59 far 0 98 0 - 7.5-8.4 QG2 THR 102 - H MET 59 far 0 78 0 - 8.9-12.0 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 3.8-4.0 1592=95, 3.1/1568=70...(18) QG2 ILE 58 + H MET 59 OK 83 83 100 100 2.9-3.2 4.3=82, 3.2/1552=66...(14) QD1 LEU 66 - H MET 59 far 0 87 0 - 7.4-8.2 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 2 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 - 6.8-7.7 Violated in 0 structures by 0.00 A. Peak 6543 from nnoeabs.peaks (1.92, 8.97, 125.89 ppm; 4.69 A): 1 out of 5 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 far 10 99 10 - 4.8-6.0 HB3 GLN 111 - H MET 59 far 0 81 0 - 7.1-8.6 HB ILE 101 - H MET 59 far 0 87 0 - 8.2-9.3 HG2 PRO 12 - H MET 59 far 0 99 0 - 9.6-14.7 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 4 assignments used, quality = 1.00: * HB3 MET 59 + H MET 59 OK 100 100 100 100 2.7-3.7 3.9=100 HG2 PRO 57 - H MET 59 far 0 99 0 - 6.7-7.1 HG LEU 95 - H MET 59 far 0 85 0 - 9.0-9.5 HB3 ARG 55 - H MET 59 far 0 100 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 6547 from nnoeabs.peaks (1.99, 8.97, 125.89 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * QE MET 59 + H MET 59 OK 100 100 100 100 4.6-5.6 6.2=100 HB VAL 63 + H MET 59 OK 100 100 100 100 5.2-5.6 3.0/8298=99, 8363/3.6=98...(8) HB2 GLN 111 - H MET 59 far 0 99 0 - 7.6-8.6 QE MET 11 - H MET 59 far 0 95 0 - 8.1-11.5 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 2.2-2.2 3.6=100 HA LEU 97 - H ALA 60 far 0 99 0 - 6.1-7.2 HA PRO 98 - H ALA 60 far 0 95 0 - 8.7-9.3 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 3.2-4.8 4.6=100 HG3 MET 59 + H ALA 60 OK 100 100 100 100 2.3-5.3 4.6=100 HG3 MET 11 - H ALA 60 far 0 99 0 - 9.4-16.2 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 2.3-5.3 4.6=100 HG2 MET 59 + H ALA 60 OK 100 100 100 100 3.2-4.8 4.6=100 HG3 MET 11 - H ALA 60 far 0 96 0 - 9.4-16.2 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 - 8.5-10.9 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 2.7-3.0 4.6=100 H SER 103 - H ALA 60 far 0 68 0 - 6.9-10.0 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 2.7-3.0 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 2.6-2.9 3.6=100 Violated in 0 structures by 0.00 A. Peak 6563 from nnoeabs.peaks (1.34, 8.42, 109.22 ppm; 3.81 A increased from 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 3.7=100 Violated in 0 structures by 0.00 A. Peak 6564 from nnoeabs.peaks (3.62, 8.42, 109.22 ppm; 3.03 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 61 + H LYS 61 OK 100 100 100 100 2.3-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 6565 from nnoeabs.peaks (1.96, 8.42, 109.22 ppm; 4.27 A increased from 4.02 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 61 + H LYS 61 OK 100 100 100 100 3.2-4.0 3.8=100 HB3 PRO 98 - H LYS 61 far 0 99 0 - 8.3-9.6 HB3 MET 11 - H LYS 61 far 0 100 0 - 8.8-12.8 Violated in 0 structures by 0.00 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 3.0-3.9 3.8=100 HB3 GLN 62 - H LYS 61 far 0 100 0 - 5.9-6.5 HG3 PRO 98 - H LYS 61 far 0 90 0 - 6.2-7.3 HG2 PRO 98 - H LYS 61 far 0 63 0 - 6.6-7.6 Violated in 0 structures by 0.00 A. Peak 6567 from nnoeabs.peaks (1.26, 8.42, 109.22 ppm; 4.37 A increased from 3.88 A): 2 out of 7 assignments used, quality = 1.00: * HG2 LYS 61 + H LYS 61 OK 100 100 100 100 2.8-4.3 4.9=72, 1.8/1693=37...(28) HG3 LYS 61 + H LYS 61 OK 84 99 85 100 2.6-5.0 4.9=72, 1.8/1682=44...(28) HG13 ILE 58 - H LYS 61 far 0 71 0 - 6.1-6.8 HG12 ILE 58 - H LYS 61 far 0 83 0 - 6.7-7.3 QG2 THR 102 - H LYS 61 far 0 100 0 - 7.4-10.6 QB ALA 104 - H LYS 61 far 0 90 0 - 8.1-8.7 HB3 LEU 97 - H LYS 61 far 0 99 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 6568 from nnoeabs.peaks (1.26, 8.42, 109.22 ppm; 4.17 A increased from 3.92 A): 2 out of 7 assignments used, quality = 1.00: HG2 LYS 61 + H LYS 61 OK 99 99 100 100 2.8-4.3 4.9=63, 1.8/1693=35...(28) * HG3 LYS 61 + H LYS 61 OK 85 100 85 100 2.6-5.0 4.9=63, 1.8/1682=41...(28) HG12 ILE 101 - H LYS 61 far 0 63 0 - 5.4-5.8 HG12 ILE 58 - H LYS 61 far 0 68 0 - 6.7-7.3 QG2 THR 102 - H LYS 61 far 0 98 0 - 7.4-10.6 QB ALA 104 - H LYS 61 far 0 78 0 - 8.1-8.7 HB3 LEU 97 - H LYS 61 far 0 100 0 - 9.1-9.8 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 4 assignments used, quality = 0.98: * HD2 LYS 61 + H LYS 61 OK 90 100 90 100 3.4-6.2 6.2=74, 3.0/1682=50...(24) HD3 LYS 61 + H LYS 61 OK 85 100 85 100 2.8-6.0 6.2=74, 3.0/1682=50...(24) HB2 LEU 97 - H LYS 61 far 0 96 0 - 7.3-8.1 HB3 LEU 64 - H LYS 61 far 0 76 0 - 7.7-9.8 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 4 assignments used, quality = 0.98: HD2 LYS 61 + H LYS 61 OK 90 100 90 100 3.4-6.2 6.2=74, 3.0/1682=50...(24) * HD3 LYS 61 + H LYS 61 OK 85 100 85 100 2.8-6.0 6.2=74, 3.0/1682=50...(24) HB2 LEU 97 - H LYS 61 far 0 96 0 - 7.3-8.1 HB3 LEU 64 - H LYS 61 far 0 76 0 - 7.7-9.8 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 2.5-2.8 3.3=100 H SER 100 - H LYS 61 far 0 100 0 - 9.6-11.3 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 1 assignment used, quality = 1.00: * H LYS 61 + H GLN 62 OK 100 100 100 100 2.5-2.8 3.3=100 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 3.0-3.2 3.5=100 HD3 PRO 12 - H GLN 62 far 0 63 0 - 9.9-13.4 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 4.0-4.6 4.6=100 HB3 PRO 98 - H GLN 62 far 0 99 0 - 8.3-9.7 HB ILE 56 - H GLN 62 far 0 100 0 - 8.7-9.7 HB3 MET 11 - H GLN 62 far 0 100 0 - 9.6-13.6 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 3.8-4.6 4.6=98, 8332/8294=53...(10) HB3 GLN 62 + H GLN 62 OK 100 100 100 100 3.6-3.9 4.0=100 HG3 PRO 98 - H GLN 62 far 0 90 0 - 6.5-7.6 HG2 PRO 98 - H GLN 62 far 0 63 0 - 6.9-8.0 HB3 GLN 25 - H GLN 62 far 0 78 0 - 8.6-9.8 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 7 assignments used, quality = 1.00: * HG2 LYS 61 + H GLN 62 OK 100 100 100 100 3.3-5.7 1682/3.3=54, 1683/3.5=51...(16) HG3 LYS 61 + H GLN 62 OK 99 99 100 100 3.6-5.7 1653/3.5=51, 3.0/6578=49...(17) HG12 ILE 58 + H GLN 62 OK 83 83 100 100 6.2-6.6 3.2/8337=100...(8) HG13 ILE 58 + H GLN 62 OK 71 71 100 100 5.7-6.2 3.2/8337=100...(8) HB3 LEU 97 - H GLN 62 far 0 99 0 - 8.2-9.0 QB ALA 104 - H GLN 62 far 0 90 0 - 8.6-9.1 QG2 THR 102 - H GLN 62 far 0 100 0 - 9.1-12.2 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 7 assignments used, quality = 1.00: * HG3 LYS 61 + H GLN 62 OK 100 100 100 100 3.6-5.7 1653/3.5=51, 3.0/6578=49...(17) HG2 LYS 61 + H GLN 62 OK 99 99 100 100 3.3-5.7 6568/3.3=53, 1683/3.5=50...(16) HG12 ILE 58 + H GLN 62 OK 68 68 100 100 6.2-6.6 3.2/8337=100...(8) HG12 ILE 101 + H GLN 62 OK 45 63 100 72 6.1-6.8 ~10541=44, 2.1/8341=31, ~8321=26 HB3 LEU 97 - H GLN 62 far 0 100 0 - 8.2-9.0 QB ALA 104 - H GLN 62 far 0 78 0 - 8.6-9.1 QG2 THR 102 - H GLN 62 far 0 98 0 - 9.1-12.2 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 1 assignment used, quality = 1.00: * HA GLN 62 + H GLN 62 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 6586 from nnoeabs.peaks (1.93, 7.73, 119.01 ppm; 4.03 A): 1 out of 7 assignments used, quality = 1.00: * HB2 GLN 62 + H GLN 62 OK 100 100 100 100 2.7-3.3 4.0=100 HB2 MET 59 - H GLN 62 far 0 99 0 - 4.6-5.2 HG2 PRO 12 - H GLN 62 far 0 100 0 - 7.0-11.3 HG3 PRO 12 - H GLN 62 far 0 100 0 - 8.0-12.9 HB3 PRO 98 - H GLN 62 far 0 71 0 - 8.3-9.7 HB ILE 56 - H GLN 62 far 0 60 0 - 8.7-9.7 HB ILE 101 - H GLN 62 far 0 71 0 - 8.8-9.4 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 3.6-3.9 4.0=100 HB3 LYS 61 + H GLN 62 OK 99 100 100 100 3.8-4.6 4.6=98, 8332/8294=53...(10) HG3 PRO 98 - H GLN 62 far 0 97 0 - 6.5-7.6 HG2 PRO 98 - H GLN 62 far 0 76 0 - 6.9-8.0 HB3 GLN 25 - H GLN 62 far 0 65 0 - 8.6-9.8 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: HG3 GLN 62 + H GLN 62 OK 98 100 100 98 2.7-4.1 4.9=94, 9852/8315=29...(8) * HG2 GLN 62 + H GLN 62 OK 98 100 100 98 2.4-4.7 4.9=94, 9852/8315=25...(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 2.7-4.1 4.9=94, 9852/8315=29...(8) HG2 GLN 62 + H GLN 62 OK 98 100 100 98 2.4-4.7 4.9=94, 9852/8315=25...(8) 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): 2 out of 9 assignments used, quality = 1.00: * HB2 GLN 62 + HE21 GLN 62 OK 100 100 100 100 2.9-4.5 4.6=100 HB3 PRO 52 + HD22 ASN 54 OK 23 43 70 76 3.4-8.7 10436/4.3=38...(8) HG2 PRO 52 - HD22 ASN 54 poor 18 42 70 61 3.5-9.5 1.8/11659=20...(7) HG2 PRO 12 - HE21 GLN 62 far 5 100 5 - 5.5-14.8 HG3 PRO 12 - HE21 GLN 62 far 0 100 0 - 6.3-16.4 HB2 MET 59 - HE21 GLN 62 far 0 99 0 - 6.6-9.4 HB3 PRO 98 - HE21 GLN 62 far 0 71 0 - 8.0-9.3 QE MET 68 - HE21 GLN 62 far 0 85 0 - 8.5-10.3 HB ILE 56 - HD22 ASN 54 far 0 22 0 - 8.8-12.6 Violated in 0 structures by 0.00 A. Peak 6596 from nnoeabs.peaks (2.07, 6.86, 111.72 ppm; 6.80 A): 1 out of 7 assignments used, quality = 1.00: * HB3 GLN 62 + HE21 GLN 62 OK 100 100 100 100 2.1-4.0 4.6=100 HB2 PRO 52 - HD22 ASN 54 poor 20 40 70 70 4.7-10.4 ~10447=27, 2.3/11659=22...(7) HB3 GLN 25 - HE21 GLN 62 far 7 65 10 - 6.9-8.7 HB3 LYS 61 - HE21 GLN 62 far 5 100 5 - 6.7-9.9 HG3 PRO 98 - HE21 GLN 62 far 0 97 0 - 7.1-9.1 HB VAL 53 - HD22 ASN 54 far 0 22 0 - 7.2-9.7 HG2 PRO 98 - HE21 GLN 62 far 0 76 0 - 7.9-9.7 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 2.5-4.1 3.5=100 HG3 GLN 62 + HE21 GLN 62 OK 100 100 100 100 3.5-4.0 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 3.5-4.0 3.5=100 HG2 GLN 62 + HE21 GLN 62 OK 100 100 100 100 2.5-4.1 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 - 3.9-7.2 HE21 GLN 47 - HD22 ASN 54 far 0 42 0 - 5.1-13.3 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): 1 out of 9 assignments used, quality = 1.00: * HB2 GLN 62 + HE22 GLN 62 OK 100 100 100 100 3.4-4.9 4.6=100 HB3 PRO 52 - HE21 GLN 47 poor 16 64 50 48 3.4-7.7 8181/1.7=22, 1.8/6604=21 HG2 PRO 52 - HE21 GLN 47 poor 15 63 45 52 3.3-8.3 ~8181=20, 2.3/6604=19...(4) HB2 MET 59 - HE22 GLN 62 far 0 99 0 - 5.5-9.2 HG2 PRO 12 - HE22 GLN 62 far 0 100 0 - 6.9-14.3 HG3 PRO 12 - HE22 GLN 62 far 0 100 0 - 7.3-15.9 HB3 PRO 98 - HE22 GLN 62 far 0 71 0 - 8.8-11.0 QE MET 68 - HE22 GLN 62 far 0 85 0 - 9.0-10.1 HB ILE 56 - HE22 GLN 62 far 0 60 0 - 9.5-10.5 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 9 assignments used, quality = 0.99: * HB3 GLN 62 + HE22 GLN 62 OK 99 100 100 99 2.1-3.5 4.6=98, 8343/8340=56 HB2 PRO 52 + HE21 GLN 47 OK 30 60 60 83 2.5-6.2 10472/5.1=45...(7) HB3 GLN 25 - HE22 GLN 62 far 0 65 0 - 5.6-7.2 HB VAL 53 - HE21 GLN 47 far 0 35 0 - 6.5-11.7 HB3 LYS 61 - HE22 GLN 62 far 0 100 0 - 7.4-9.5 HG3 PRO 98 - HE22 GLN 62 far 0 97 0 - 7.7-9.9 HG2 PRO 98 - HE22 GLN 62 far 0 76 0 - 8.4-10.7 HD2 ARG 49 - HE21 GLN 47 far 0 70 0 - 9.7-11.9 HB2 LEU 26 - HE22 GLN 62 far 0 100 0 - 9.9-10.8 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 2.2-3.7 3.5=100 HG3 GLN 62 + HE22 GLN 62 OK 90 100 90 100 2.2-4.1 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: HG2 GLN 62 + HE22 GLN 62 OK 100 100 100 100 2.2-3.7 3.5=100 * HG3 GLN 62 + HE22 GLN 62 OK 90 100 90 100 2.2-4.1 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 4 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 - 5.1-13.3 HZ PHE 23 - HE22 GLN 62 far 0 76 0 - 9.5-11.4 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 2.1-2.2 3.6=100 HB THR 107 - H LEU 64 far 0 98 0 - 9.2-9.7 HA GLN 25 - H LEU 64 far 0 89 0 - 9.3-9.8 HA LEU 69 - H LEU 64 far 0 63 0 - 9.9-10.2 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 3 assignments used, quality = 1.00: * HB VAL 63 + H LEU 64 OK 100 100 100 100 3.6-4.0 4.4=100 QE MET 59 - H LEU 64 far 0 100 0 - 5.8-6.7 HB2 GLN 111 - H LEU 64 far 0 99 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 6611 from nnoeabs.peaks (0.91, 8.29, 127.59 ppm; 4.71 A): 3 out of 10 assignments used, quality = 1.00: * QG1 VAL 63 + H LEU 64 OK 100 100 100 100 4.1-4.3 4.4=100 HB2 LEU 64 + H LEU 64 OK 96 96 100 100 2.7-3.4 3.8=100 QG2 VAL 63 + H LEU 64 OK 83 83 100 100 2.1-2.6 4.3=100 QD1 LEU 97 - H LEU 64 poor 18 68 35 75 4.7-6.1 1810/3.0=23, ~1849=19...(8) QD2 LEU 29 - H LEU 64 far 0 99 0 - 5.8-6.3 QD1 ILE 101 - H LEU 64 far 0 81 0 - 6.9-8.0 QG1 VAL 53 - H LEU 64 far 0 100 0 - 7.6-8.5 QG2 ILE 101 - H LEU 64 far 0 73 0 - 8.0-9.0 QG2 ILE 91 - H LEU 64 far 0 83 0 - 9.2-9.6 HB2 LEU 108 - H LEU 64 far 0 78 0 - 9.7-10.0 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 2.1-2.6 4.3=100 HB2 LEU 64 + H LEU 64 OK 99 99 100 100 2.7-3.4 3.8=100 QG1 VAL 63 + H LEU 64 OK 83 83 100 100 4.1-4.3 4.4=100 QD2 LEU 29 - H LEU 64 far 0 96 0 - 5.8-6.3 QG1 VAL 53 - H LEU 64 far 0 81 0 - 7.6-8.5 QG2 ILE 91 - H LEU 64 far 0 100 0 - 9.2-9.6 HB2 LEU 108 - H LEU 64 far 0 100 0 - 9.7-10.0 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 2.7-3.4 3.8=100 QG2 VAL 63 + H LEU 64 OK 99 99 100 100 2.1-2.6 4.3=100 QG1 VAL 63 + H LEU 64 OK 96 96 100 100 4.1-4.3 4.4=100 QD2 LEU 29 - H LEU 64 far 0 100 0 - 5.8-6.3 QG1 VAL 53 - H LEU 64 far 0 95 0 - 7.6-8.5 QG2 ILE 91 - H LEU 64 far 0 99 0 - 9.2-9.6 HB2 LEU 108 - H LEU 64 far 0 97 0 - 9.7-10.0 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 HB2 LEU 97 - H LEU 64 far 0 97 0 - 7.6-8.9 HB3 LEU 26 - H LEU 64 far 0 85 0 - 8.3-9.1 HG LEU 108 - H LEU 64 far 0 98 0 - 8.9-9.6 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 3.4-4.4 5.2=100 QD1 LEU 69 + H LEU 64 OK 55 63 100 88 6.6-6.9 11376/9845=48...(4) QG2 THR 92 - H LEU 64 far 0 90 0 - 7.8-8.4 QG2 THR 18 - H LEU 64 far 0 100 0 - 8.3-16.0 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 3.7-4.2 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 4.1-4.3 4.5=100 QG2 ILE 56 + H LEU 64 OK 98 99 100 99 2.6-3.0 11010/3.8=80...(9) QD2 LEU 97 + H LEU 64 OK 68 95 100 72 4.6-5.3 1849/3.0=31, 1822/3.8=22...(7) QD1 LEU 97 + H LEU 64 OK 47 81 75 78 4.7-6.1 ~1849=22, ~1814=22...(8) QD1 ILE 101 - H LEU 64 far 0 68 0 - 6.9-8.0 QG2 ILE 101 - H LEU 64 far 0 76 0 - 8.0-9.0 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 = 0.95: * HA LEU 64 + H ASP 65 OK 95 100 100 95 2.1-2.2 1815=82, 3.9/1855=26...(9) HA PHE 67 - H ASP 65 far 0 76 0 - 8.2-8.5 Violated in 0 structures by 0.00 A. Peak 6623 from nnoeabs.peaks (0.92, 9.19, 124.99 ppm; 4.15 A increased from 3.69 A): 3 out of 7 assignments used, quality = 1.00: * HB2 LEU 64 + H ASP 65 OK 100 100 100 100 3.3-4.1 4.4=84, 3.0/6622=80...(11) QD2 LEU 29 + H ASP 65 OK 99 100 100 100 3.7-4.3 8059/3.0=61...(11) QG2 VAL 63 + H ASP 65 OK 87 99 90 98 3.8-4.5 11453=73, 8352/4.4=45...(7) QG1 VAL 63 - H ASP 65 far 0 96 0 - 5.1-5.6 QG2 ILE 91 - H ASP 65 far 0 99 0 - 6.4-6.9 HB2 LEU 108 - H ASP 65 far 0 97 0 - 8.1-8.8 QG1 VAL 53 - H ASP 65 far 0 95 0 - 9.2-10.1 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 4.3-4.5 4.4=100 HB2 LEU 97 - H ASP 65 far 0 97 0 - 6.6-7.4 HB3 LEU 26 - H ASP 65 far 0 85 0 - 7.8-8.8 HG LEU 108 - H ASP 65 far 0 98 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 6625 from nnoeabs.peaks (1.14, 9.19, 124.99 ppm; 4.07 A increased from 3.83 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 64 + H ASP 65 OK 100 100 100 100 3.4-3.9 2.1/1855=71, 3.7/6622=66...(10) QD1 LEU 69 - H ASP 65 poor 20 63 40 78 4.1-4.6 9875=26, 1852/1855=22...(9) QG2 THR 92 - H ASP 65 far 0 90 0 - 6.4-6.7 HB2 LEU 72 - H ASP 65 far 0 63 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 6626 from nnoeabs.peaks (0.63, 9.19, 124.99 ppm; 4.80 A increased from 4.27 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 64 + H ASP 65 OK 100 100 100 100 4.5-4.8 4.0/6622=79, 2.1/1855=78...(13) Violated in 1 structures by 0.00 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 98 100 100 98 2.0-2.3 1855=78, 3.9/6622=36...(13) QD2 LEU 97 + H ASP 65 OK 34 95 65 55 3.3-3.6 1855=22, 1849/6622=16...(7) QD1 LEU 97 - H ASP 65 far 4 81 5 - 3.3-4.6 QG2 ILE 56 - H ASP 65 far 0 99 0 - 5.3-5.6 QD1 ILE 101 - H ASP 65 far 0 68 0 - 7.1-7.7 QG2 ILE 101 - H ASP 65 far 0 76 0 - 9.0-9.9 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 3 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 - 7.9-8.5 HA TYR 70 - H ASP 65 far 0 60 0 - 10.0-10.5 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 1 assignment used, quality = 0.95: * HB2 ASP 65 + H ASP 65 OK 95 100 100 95 2.4-2.8 4.0=64, 1.8/6630=64...(7) Violated in 0 structures by 0.00 A. Peak 6630 from nnoeabs.peaks (3.04, 9.19, 124.99 ppm; 3.76 A increased from 3.54 A): 1 out of 4 assignments used, quality = 0.99: * HB3 ASP 65 + H ASP 65 OK 99 100 100 99 2.6-3.6 4.0=81, 1.8/6629=81...(6) HB2 PHE 67 - H ASP 65 far 0 100 0 - 8.0-8.4 HD3 ARG 35 - H ASP 65 far 0 68 0 - 9.1-13.8 HB3 ASP 30 - H ASP 65 far 0 68 0 - 9.2-11.0 Violated in 0 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 4.0-4.4 4.4=100 H LEU 97 - H ASP 65 far 0 95 0 - 6.1-6.6 H LYS 93 - H ASP 65 far 0 89 0 - 9.2-9.5 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, 10901/11443=33...(13) HA TYR 70 - H LEU 66 far 0 60 0 - 8.6-9.0 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 1 assignment used, quality = 1.00: * HB2 ASP 65 + H LEU 66 OK 100 100 100 100 4.2-4.5 4.6=100 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 3.7-4.4 4.6=100 HB2 PHE 67 + H LEU 66 OK 53 100 55 96 4.9-5.3 6654/6646=75...(8) HD3 ARG 35 - H LEU 66 far 0 68 0 - 6.5-11.3 HB3 ASP 30 - H LEU 66 far 0 68 0 - 9.0-10.7 HB2 TYR 27 - H LEU 66 far 0 87 0 - 9.7-10.3 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 2.8-2.8 2.8=100 HA MET 68 - H LEU 66 far 0 87 0 - 7.0-7.2 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 2.3-2.5 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 1 assignment used, quality = 1.00: * HB3 LEU 66 + H LEU 66 OK 100 100 100 100 3.5-3.6 3.9=100 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 = 1.00: * HG LEU 66 + H LEU 66 OK 100 100 100 100 2.3-3.7 2.1/6641=61, 2.1/1914=57...(13) HB3 LEU 95 - H LEU 66 far 0 81 0 - 7.4-7.6 Violated in 2 structures by 0.02 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 3.1-3.8 1906=100, 2.1/6640=75...(8) QD1 ILE 56 - H LEU 66 far 0 81 0 - 4.3-5.4 QD1 ILE 58 - H LEU 66 far 0 87 0 - 7.4-8.0 QG2 ILE 58 - H LEU 66 far 0 100 0 - 9.0-9.5 QG1 VAL 71 - H LEU 66 far 0 99 0 - 9.4-9.6 Violated in 1 structures by 0.00 A. Peak 6642 from nnoeabs.peaks (0.67, 7.64, 123.68 ppm; 4.02 A increased from 3.57 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 66 + H LEU 66 OK 100 100 100 100 1.9-3.8 1914=100, 2.1/6640=81...(12) QD2 LEU 39 + H LEU 66 OK 99 100 100 99 3.5-3.9 6652/6646=53...(11) HB3 LEU 116 - H LEU 66 far 0 97 0 - 8.3-9.0 Violated in 0 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 2.6-2.9 6646=100, 8398/6634=60...(15) QD TYR 115 - H LEU 66 far 0 92 0 - 6.4-7.7 H ASP 30 - H LEU 66 far 0 89 0 - 8.6-9.1 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 4.3-4.6 6662=100, 6659/6646=100...(7) QD TYR 70 - H LEU 66 far 10 97 10 - 6.7-8.9 QE PHE 67 - H LEU 66 far 0 95 0 - 8.4-8.6 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 2.6-2.9 6643=71, 6634/8398=48...(15) 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 3.6-3.6 3.6=100 HA MET 68 - H PHE 67 far 0 87 0 - 5.5-5.5 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 1 assignment used, quality = 1.00: * HB2 LEU 66 + H PHE 67 OK 100 100 100 100 2.4-2.6 4.4=100 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 3.1-3.5 4.4=94, 3.9/6646=58...(12) Violated in 0 structures by 0.00 A. Peak 6650 from nnoeabs.peaks (1.72, 7.29, 113.07 ppm; 4.62 A increased from 4.11 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 66 + H PHE 67 OK 100 100 100 100 4.3-4.8 2.9/6649=71...(11) HB3 LEU 95 - H PHE 67 far 0 81 0 - 8.6-8.9 Violated in 2 structures by 0.02 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 4.5-4.7 1907/3.6=91, 2.1/6650=88...(15) QD1 ILE 56 - H PHE 67 far 0 81 0 - 5.8-7.0 QG1 VAL 71 - H PHE 67 far 0 99 0 - 7.8-7.9 QD1 ILE 58 - H PHE 67 far 0 87 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 6652 from nnoeabs.peaks (0.67, 7.29, 113.07 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 39 + H PHE 67 OK 100 100 100 100 2.3-2.8 8132=56, 8128/2.8=46...(19) ! QD2 LEU 66 - H PHE 67 far 10 100 10 - 3.8-4.5 HB3 LEU 116 - H PHE 67 far 0 97 0 - 7.5-8.3 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 - 7.6-8.0 HA PHE 38 - H PHE 67 far 0 71 0 - 8.3-8.9 HA PHE 43 - H PHE 67 far 0 100 0 - 10.0-10.6 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 2.4-2.6 3.7=73, 1.8/6655=69...(12) HB3 ASP 65 - H PHE 67 far 0 100 0 - 4.0-5.3 HD3 ARG 35 - H PHE 67 far 0 68 0 - 4.3-9.3 HB3 ASP 30 - H PHE 67 far 0 68 0 - 7.1-9.0 HB2 TYR 27 - H PHE 67 far 0 87 0 - 9.5-10.1 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 2.5-2.7 3.7=78, 1.8/6654=74...(10) HB2 ASP 30 - H PHE 67 far 0 68 0 - 7.3-9.5 HB2 TYR 115 - H PHE 67 far 0 100 0 - 7.6-8.3 HA VAL 71 - H PHE 67 far 0 83 0 - 8.6-8.8 HB3 TYR 27 - H PHE 67 far 0 89 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 6656 from nnoeabs.peaks (6.82, 7.29, 113.07 ppm; 4.20 A increased from 3.95 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 67 + H PHE 67 OK 100 100 100 100 4.2-4.2 4.3=96, 2.6/6654=83...(8) Violated in 0 structures by 0.00 A. Peak 6659 from nnoeabs.peaks (7.07, 7.29, 113.07 ppm; 3.11 A): 1 out of 3 assignments used, quality = 0.99: * H MET 68 + H PHE 67 OK 99 100 100 99 2.9-3.0 6664=92, 6667/6655=32...(14) QD TYR 70 - H PHE 67 far 0 97 0 - 4.5-7.1 QE PHE 67 - H PHE 67 far 0 95 0 - 6.2-6.2 Violated in 0 structures by 0.00 A. Peak 6660 from nnoeabs.peaks (8.63, 7.29, 113.07 ppm; 4.19 A increased from 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=83, 6677/6659=72...(14) H LEU 42 - H PHE 67 far 0 100 0 - 8.7-9.2 Violated in 1 structures by 0.00 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 4.3-4.6 6644=100, 6646/6659=100...(7) H LEU 97 - H MET 68 far 0 95 0 - 9.3-9.9 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 = 0.98: HA MET 68 + H MET 68 OK 87 87 100 100 2.8-2.8 2.9=100 * HA LEU 66 + H MET 68 OK 83 100 85 98 4.5-4.7 3.6/6659=75...(8) HA LEU 72 - H MET 68 far 0 71 0 - 8.5-8.7 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 2.9-3.0 6659=100, 6655/6667=34...(14) H ASP 30 - H MET 68 far 0 89 0 - 6.2-7.1 H ARG 35 - H MET 68 far 0 83 0 - 9.0-9.4 QD TYR 115 - H MET 68 far 0 92 0 - 9.7-10.7 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 3 assignments used, quality = 1.00: * HA PHE 67 + H MET 68 OK 100 100 100 100 3.6-3.6 3.6=100 HA LEU 64 - H MET 68 far 0 76 0 - 7.6-7.9 HG1 THR 74 - H MET 68 far 0 73 0 - 9.2-9.4 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 98 100 100 98 3.7-3.8 1.8/6667=63...(8) HB3 ASP 65 + H MET 68 OK 93 100 100 93 2.8-3.7 11480/6673=36...(12) HD3 ARG 35 - H MET 68 far 0 68 0 - 4.8-9.9 HB3 ASP 30 - H MET 68 far 0 68 0 - 5.5-7.1 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 2.3-2.4 4.4=78, 6655/6659=68...(9) HB2 ASP 30 - H MET 68 far 0 68 0 - 5.7-7.9 HA VAL 71 - H MET 68 far 0 83 0 - 7.2-7.3 HB2 TYR 115 - H MET 68 far 0 100 0 - 9.8-10.3 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 = 0.99: * QD PHE 67 + H MET 68 OK 99 100 100 99 2.8-3.2 2.6/6667=65, 4.8=57...(12) Violated in 0 structures by 0.00 A. Peak 6671 from nnoeabs.peaks (3.84, 7.07, 117.96 ppm; 3.90 A): 1 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 far 0 87 0 - 4.5-4.7 HA LEU 72 - H MET 68 far 0 99 0 - 8.5-8.7 HA LYS 36 - H MET 68 far 0 65 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 6672 from nnoeabs.peaks (1.66, 7.07, 117.96 ppm; 3.69 A increased from 3.47 A): 1 out of 6 assignments used, quality = 1.00: * HB2 MET 68 + H MET 68 OK 100 100 100 100 3.6-3.6 3.6=100 HB VAL 71 - H MET 68 far 0 100 0 - 4.9-5.1 HB2 LEU 95 - H MET 68 far 0 100 0 - 5.0-5.4 HB3 LEU 26 - H MET 68 far 0 68 0 - 6.9-8.1 HG LEU 26 - H MET 68 far 0 65 0 - 8.2-8.7 HG LEU 97 - H MET 68 far 0 78 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 6673 from nnoeabs.peaks (1.82, 7.07, 117.96 ppm; 3.25 A): 1 out of 2 assignments used, quality = 0.98: * HB3 MET 68 + H MET 68 OK 98 100 100 98 2.4-2.4 1967=75, 2.9/6674=43...(9) HB3 LEU 72 - H MET 68 far 0 92 0 - 6.5-6.8 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 2.3-2.4 1975=98, 1.8/1983=70...(16) HG3 GLN 25 - H MET 68 far 0 60 0 - 7.6-9.0 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 3.7-3.8 1983=100, 1.8/6674=84...(15) Violated in 0 structures by 0.00 A. Peak 6676 from nnoeabs.peaks (1.91, 7.07, 117.96 ppm; 4.42 A increased from 4.16 A): 1 out of 2 assignments used, quality = 1.00: * QE MET 68 + H MET 68 OK 100 100 100 100 4.1-4.2 1991=100, 1992/2.9=86...(14) HB3 LEU 69 - H MET 68 far 0 100 0 - 5.4-5.6 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 2.6-2.7 6683=83, 8466/8443=42...(16) 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 4.5-4.7 6703/6677=79...(12) HE22 GLN 25 - H MET 68 far 0 97 0 - 7.8-10.1 HE22 GLN 62 - H MET 68 far 0 90 0 - 9.2-10.7 Violated in 0 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 3.3-3.4 1879=100, 3.6/6660=65...(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 - 7.4-7.6 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...(14) QD TYR 115 - H LEU 69 far 0 92 0 - 8.8-9.6 H ASP 30 - H LEU 69 far 0 89 0 - 8.8-9.7 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 4.1-4.6 2.8/6660=100...(9) HA LEU 64 + H LEU 69 OK 23 76 45 68 6.9-7.4 9838/8466=57...(3) HG1 THR 74 - H LEU 69 far 0 73 0 - 8.1-8.3 HA TRP 88 - H LEU 69 far 0 73 0 - 9.8-10.7 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 2.6-2.7 6677=100, 8443/8466=47...(16) QD TYR 70 - H LEU 69 far 0 97 0 - 4.5-6.4 QE PHE 67 - H LEU 69 far 0 95 0 - 6.7-7.1 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 3.3-3.4 1879=76, 3.6/6660=60...(12) HA LEU 72 - H LEU 69 far 0 99 0 - 7.4-7.6 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 6 assignments used, quality = 1.00: * HB2 MET 68 + H LEU 69 OK 100 100 100 100 3.5-3.8 1966=92, 1.8/6686=74...(10) HB2 LEU 95 - H LEU 69 far 0 100 0 - 4.7-5.4 HB VAL 71 - H LEU 69 far 0 100 0 - 4.9-5.1 HG LEU 97 - H LEU 69 far 0 78 0 - 7.5-8.0 HB3 LEU 26 - H LEU 69 far 0 68 0 - 8.4-9.7 HG LEU 26 - H LEU 69 far 0 65 0 - 9.2-9.8 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 2.6-3.0 1974=87, 1.8/6685=77...(10) HB3 LEU 72 - H LEU 69 far 0 92 0 - 5.0-5.3 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 4.4-4.5 1982=100, 1.8/1990=100...(12) HG3 GLN 25 - H LEU 69 far 0 60 0 - 9.0-10.6 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 5.0-5.2 1990=100, 8427/8466=97...(12) Violated in 0 structures by 0.00 A. Peak 6689 from nnoeabs.peaks (1.91, 8.63, 118.02 ppm; 4.09 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 69 + H LEU 69 OK 100 100 100 100 3.1-3.1 4.0=100 ! QE MET 68 - H LEU 69 far 0 100 0 - 4.5-4.6 HB3 GLN 111 - H LEU 69 far 0 98 0 - 8.7-9.6 HB2 MET 59 - H LEU 69 far 0 96 0 - 9.3-11.8 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 2.1-2.1 4.0=71, 3.2/6694=49...(20) HG LEU 116 - H LEU 69 far 0 85 0 - 6.6-7.0 HB3 LEU 39 - H LEU 69 far 0 99 0 - 9.8-10.3 HB2 ARG 35 - H LEU 69 far 0 81 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 6692 from nnoeabs.peaks (1.90, 8.63, 118.02 ppm; 4.10 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 69 + H LEU 69 OK 100 100 100 100 3.1-3.1 4.0=100 QE MET 68 - H LEU 69 far 0 100 0 - 4.5-4.6 HB3 GLN 111 - H LEU 69 far 0 99 0 - 8.7-9.6 HB2 MET 59 - H LEU 69 far 0 93 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 6693 from nnoeabs.peaks (1.86, 8.63, 118.02 ppm; 4.60 A increased from 4.32 A): 1 out of 1 assignment used, quality = 0.99: * HG LEU 69 + H LEU 69 OK 99 100 100 99 4.5-4.6 4.6=99 Violated in 0 structures by 0.00 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 3.1-3.2 2036=87, 2037/2.9=68...(17) HG LEU 64 - H LEU 69 far 0 63 0 - 5.3-6.0 HB2 LEU 72 - H LEU 69 far 0 100 0 - 6.6-6.9 QD1 LEU 26 - H LEU 69 far 0 95 0 - 6.7-7.1 QG2 THR 92 - H LEU 69 far 0 96 0 - 7.4-7.9 HB3 LEU 108 - H LEU 69 far 0 83 0 - 9.5-9.8 HG2 LYS 76 - H LEU 69 far 0 100 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 6695 from nnoeabs.peaks (1.01, 8.63, 118.02 ppm; 4.20 A increased from 3.54 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 69 + H LEU 69 OK 100 100 100 100 4.0-4.1 2044=100, 2.1/6694=83...(15) QD1 LEU 116 + H LEU 69 OK 82 83 100 99 3.8-4.1 6709/6703=71, 10221=45...(13) QD2 LEU 116 - H LEU 69 far 0 100 0 - 5.5-5.8 HB2 LEU 116 - H LEU 69 far 0 63 0 - 7.1-7.5 Violated in 0 structures by 0.00 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 2.8-2.9 6703=100, 6705/6691=41...(17) HE22 GLN 25 - H LEU 69 far 0 97 0 - 9.4-12.0 HE22 GLN 62 - H LEU 69 far 0 90 0 - 9.5-11.6 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 4.0-4.3 6720=100, 6722/6703=91...(15) H LEU 64 - H LEU 69 far 0 99 0 - 8.8-9.2 H LEU 39 - H LEU 69 far 0 68 0 - 9.8-10.2 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 3 assignments used, quality = 1.00: * HA LEU 66 + H TYR 70 OK 100 100 100 100 3.8-4.2 1879/6703=72...(13) HA MET 68 + H TYR 70 OK 87 87 100 100 4.6-4.7 3.6/6703=86...(15) HA LEU 72 - H TYR 70 far 0 71 0 - 7.1-7.2 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 4 assignments used, quality = 1.00: * HA PHE 67 + H TYR 70 OK 100 100 100 100 3.8-3.9 1930=68, 3.6/6678=56...(14) HG1 THR 74 - H TYR 70 far 0 73 0 - 6.3-6.4 HA LEU 64 - H TYR 70 far 0 76 0 - 9.1-9.7 HA PHE 38 - H TYR 70 far 0 71 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 6701 from nnoeabs.peaks (7.07, 7.49, 118.24 ppm; 6.37 A): 2 out of 3 assignments used, quality = 1.00: * H MET 68 + H TYR 70 OK 100 100 100 100 4.5-4.7 6678=100, 6677/6703=99...(12) QD TYR 70 + H TYR 70 OK 97 97 100 100 2.9-4.2 4.4=100 QE PHE 67 - H TYR 70 far 0 95 0 - 6.8-7.2 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 3 assignments used, quality = 1.00: * HA MET 68 + H TYR 70 OK 100 100 100 100 4.6-4.7 6719/6722=82...(15) HA LEU 66 + H TYR 70 OK 87 87 100 100 3.8-4.2 9372/9399=61...(13) HA LEU 72 - H TYR 70 far 0 99 0 - 7.1-7.2 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 2.8-2.9 6696=87, 6691/6705=37...(17) 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 2 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 - 9.6-10.3 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 3 assignments used, quality = 1.00: * HB2 LEU 69 + H TYR 70 OK 100 100 100 100 3.2-3.3 1.8/6706=81, 4.6=75...(13) HG LEU 116 - H TYR 70 far 0 85 0 - 5.1-5.6 HB3 LEU 39 - H TYR 70 far 0 99 0 - 9.5-10.2 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 2.3-2.5 1.8/6705=72, 4.6=67...(14) QE MET 68 - H TYR 70 far 0 100 0 - 5.7-5.8 HB3 GLN 111 - H TYR 70 far 0 99 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 6707 from nnoeabs.peaks (1.86, 7.49, 118.24 ppm; 4.72 A increased from 4.44 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 69 + H TYR 70 OK 100 100 100 100 4.4-4.5 2.1/9923=78, 3.0/6706=76...(9) HB3 LYS 76 - H TYR 70 far 0 100 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 6708 from nnoeabs.peaks (1.17, 7.49, 118.24 ppm; 4.58 A increased from 4.07 A): 1 out of 7 assignments used, quality = 1.00: * QD1 LEU 69 + H TYR 70 OK 100 100 100 100 4.5-4.5 9923=99, 2037/3.6=79...(15) HG LEU 64 - H TYR 70 far 0 63 0 - 6.6-7.7 HB2 LEU 72 - H TYR 70 far 0 100 0 - 6.8-7.0 QD1 LEU 26 - H TYR 70 far 0 95 0 - 7.4-7.8 QG2 THR 92 - H TYR 70 far 0 96 0 - 8.9-9.2 HG2 LYS 76 - H TYR 70 far 0 100 0 - 9.2-9.9 HB3 LEU 108 - H TYR 70 far 0 83 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 6709 from nnoeabs.peaks (1.01, 7.49, 118.24 ppm; 3.16 A): 1 out of 4 assignments used, quality = 0.81: QD1 LEU 116 + H TYR 70 OK 81 83 100 98 2.3-2.6 8479/2.9=39, 9399=32...(23) QD2 LEU 116 - H TYR 70 far 0 100 0 - 3.9-4.3 ! QD2 LEU 69 - H TYR 70 far 0 100 0 - 4.3-4.5 HB2 LEU 116 - H TYR 70 far 0 63 0 - 5.1-5.4 Violated in 0 structures by 0.00 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 - 7.1-7.5 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 2.3-3.5 3.6=98, 1.8/6712=72...(11) HA LEU 39 - H TYR 70 far 0 99 0 - 8.3-8.9 HA LEU 79 - H TYR 70 far 0 73 0 - 8.6-8.9 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 3 assignments used, quality = 1.00: * HB3 TYR 70 + H TYR 70 OK 100 100 100 100 2.2-2.8 3.6=99, 1.8/6711=73...(12) HB3 GLU 120 - H TYR 70 far 0 100 0 - 6.8-9.2 HB2 PHE 38 - H TYR 70 far 0 100 0 - 8.0-9.1 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=43...(18) H LEU 39 - H TYR 70 far 0 68 0 - 9.2-9.8 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 4.3-4.5 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 98 100 100 98 4.2-4.3 8507/2092=63...(12) HG1 THR 74 + H VAL 71 OK 54 73 75 99 4.5-4.6 8503/2.9=77, ~8496=32...(12) HA PHE 38 - H VAL 71 far 0 71 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 6719 from nnoeabs.peaks (3.84, 8.30, 122.72 ppm; 3.60 A increased from 3.39 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 68 + H VAL 71 OK 100 100 100 100 3.4-3.5 8506/2092=68, 1957=66...(16) HA LEU 72 - H VAL 71 far 0 99 0 - 5.4-5.5 HA LEU 66 - H VAL 71 far 0 87 0 - 6.3-6.6 Violated in 0 structures by 0.00 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 4.0-4.3 6703/6722=71...(15) 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 4.5-4.8 3.6/6722=100...(9) HA GLU 75 - H VAL 71 far 0 83 0 - 8.2-8.4 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=42...(18) 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 3.5-3.6 3.6=100 HA ASP 65 - H VAL 71 far 0 60 0 - 8.6-8.8 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 = 0.99: * HB2 TYR 70 + H VAL 71 OK 99 100 100 99 2.5-4.1 1.8/6725=69, 4.4=69...(10) HA LEU 39 - H VAL 71 far 0 99 0 - 9.2-9.9 HA LEU 79 - H VAL 71 far 0 73 0 - 9.4-9.7 Violated in 2 structures by 0.01 A. Peak 6725 from nnoeabs.peaks (2.73, 8.30, 122.72 ppm; 4.16 A increased from 3.70 A): 1 out of 4 assignments used, quality = 1.00: * HB3 TYR 70 + H VAL 71 OK 100 100 100 100 3.5-4.0 1.8/6724=82, 4.4=82...(13) HB3 GLU 120 - H VAL 71 far 0 100 0 - 7.5-10.1 HB2 PHE 38 - H VAL 71 far 0 100 0 - 7.6-8.3 HE2 LYS 76 - H VAL 71 far 0 60 0 - 9.7-12.1 Violated in 0 structures by 0.00 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 2.9-3.4 5.0=100 H MET 68 + H VAL 71 OK 97 97 100 100 4.8-4.9 2.9/6719=93...(16) QE PHE 67 + H VAL 71 OK 54 73 80 92 5.1-5.9 8523/2092=46...(8) 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 2.8-2.8 2.9=100 HB3 PHE 67 - H VAL 71 far 0 83 0 - 5.8-6.0 HB2 ASP 30 - H VAL 71 far 0 99 0 - 8.3-10.2 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 4 assignments used, quality = 1.00: * HB VAL 71 + H VAL 71 OK 100 100 100 100 2.5-2.6 2.1/2092=71, 2086=63...(22) HB2 MET 68 - H VAL 71 far 0 100 0 - 5.3-5.5 HG2 ARG 124 - H VAL 71 far 0 100 0 - 7.9-8.7 HB2 LEU 95 - H VAL 71 far 0 100 0 - 8.4-8.8 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 2.0-2.2 2092=100, 2.1/6729=50...(26) Violated in 0 structures by 0.00 A. Peak 6731 from nnoeabs.peaks (0.58, 8.30, 122.72 ppm; 3.83 A increased from 3.22 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 71 + H VAL 71 OK 100 100 100 100 3.8-3.8 2098=100, 2.1/2092=92...(25) QD1 LEU 66 - H VAL 71 far 0 99 0 - 6.9-7.2 Violated in 0 structures by 0.00 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 2.8-2.9 3.4=96, 6741/6729=49...(16) 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 4.2-4.5 6755=100, 3.0/6732=100...(17) 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 3.7-3.8 9874=57, 1992/8454=55...(14) HA LEU 72 + H LEU 72 OK 99 99 100 100 2.8-2.9 2.9=100 HA LYS 36 + H ASP 40 OK 30 37 100 81 3.4-3.9 9790/860=20, ~10283=18...(15) HA LEU 66 - H LEU 72 far 0 87 0 - 7.6-7.9 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 3.8-3.9 2009/3.4=68, 6753/3.0=59...(14) HA GLU 37 + H ASP 40 OK 43 44 100 97 3.6-4.1 3.6/6250=48, 877/3.3=46...(14) HA GLU 75 - H LEU 72 far 0 83 0 - 7.0-7.1 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 2.8-2.9 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 5 assignments used, quality = 1.00: * HA VAL 71 + H LEU 72 OK 100 100 100 100 3.6-3.6 3.6=100 HB3 PHE 67 - H LEU 72 far 0 83 0 - 7.5-7.7 HB3 TYR 27 - H ASP 40 far 0 68 0 - 8.0-9.1 HB3 PHE 67 - H ASP 40 far 0 50 0 - 8.6-9.0 HB2 ASP 30 - H LEU 72 far 0 99 0 - 8.9-10.9 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 2.3-2.4 2091=86, 2.1/2103=66...(26) HB2 MET 68 - H LEU 72 far 0 100 0 - 4.5-4.7 HB2 LEU 95 - H LEU 72 far 0 100 0 - 7.8-8.2 HG LEU 26 - H ASP 40 far 0 44 0 - 8.7-9.9 HG2 ARG 124 - H LEU 72 far 0 100 0 - 8.9-9.9 HG LEU 97 - H LEU 72 far 0 87 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 6742 from nnoeabs.peaks (0.24, 8.57, 117.31 ppm; 3.93 A increased from 3.70 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 71 + H LEU 72 OK 100 100 100 100 3.7-3.8 2097=100, 2.1/2103=80...(29) QG2 VAL 71 - H ASP 40 far 0 68 0 - 9.4-10.0 Violated in 0 structures by 0.00 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 3.0-3.3 2103=100, 2.1/6741=67...(27) QD1 ILE 56 - H ASP 40 far 0 57 0 - 7.8-9.1 QD1 LEU 66 - H LEU 72 far 0 99 0 - 8.1-8.4 QD1 LEU 66 - H ASP 40 far 0 66 0 - 9.3-9.7 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 2.8-2.9 2.9=100 HA MET 68 + H LEU 72 OK 99 99 100 100 3.7-3.8 9874=56, 1992/8454=55...(14) HA LYS 36 + H ASP 40 OK 42 50 100 85 3.4-3.9 6253/6269=24...(15) HA LEU 66 - H LEU 72 far 0 71 0 - 7.6-7.9 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 6 assignments used, quality = 1.00: * HB2 LEU 72 + H LEU 72 OK 100 100 100 100 3.4-3.5 3.4=100 QD1 LEU 69 - H LEU 72 far 0 100 0 - 5.2-5.3 QD1 LEU 26 - H ASP 40 far 0 60 0 - 5.7-7.0 HG2 LYS 76 - H LEU 72 far 0 100 0 - 6.0-6.4 QG2 THR 92 - H LEU 72 far 0 96 0 - 8.6-8.8 HG LEU 64 - H LEU 72 far 0 63 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 6746 from nnoeabs.peaks (1.81, 8.57, 117.31 ppm; 3.60 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 72 + H LEU 72 OK 100 100 100 100 2.1-2.2 3.4=100 HG LEU 72 - H LEU 72 far 0 73 0 - 4.1-4.2 HB3 MET 68 - H LEU 72 far 0 92 0 - 5.5-5.6 HD3 LYS 36 - H ASP 40 far 0 60 0 - 6.1-7.8 Violated in 0 structures by 0.00 A. Peak 6747 from nnoeabs.peaks (1.78, 8.57, 117.31 ppm; 3.19 A): 1 out of 5 assignments used, quality = 0.73: HB3 LEU 72 + H LEU 72 OK 73 73 100 100 2.1-2.2 3.4=83, 3.2/2141=46...(38) HG LEU 39 - H ASP 40 far 0 61 0 - 4.1-4.5 ! HG LEU 72 - H LEU 72 far 0 100 0 - 4.1-4.2 HB3 ARG 35 - H ASP 40 far 0 54 0 - 6.7-8.2 HG LEU 95 - H LEU 72 far 0 68 0 - 7.1-7.4 Violated in 0 structures by 0.00 A. Peak 6748 from nnoeabs.peaks (0.76, 8.57, 117.31 ppm; 3.34 A): 1 out of 8 assignments used, quality = 1.00: * QD2 LEU 72 + H LEU 72 OK 100 100 100 100 2.2-2.5 2141=100, 2142/2.9=64...(33) QD1 LEU 72 - H LEU 72 far 0 100 0 - 3.8-3.9 QD2 LEU 95 - H LEU 72 far 0 90 0 - 4.3-4.5 QG2 VAL 73 - H LEU 72 far 0 99 0 - 4.5-4.6 QG2 THR 74 - H LEU 72 far 0 78 0 - 5.2-5.4 QD1 LEU 79 - H LEU 72 far 0 83 0 - 8.2-8.6 QD2 LEU 126 - H LEU 72 far 0 60 0 - 8.3-9.7 QD1 LEU 108 - H LEU 72 far 0 92 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 6749 from nnoeabs.peaks (0.76, 8.57, 117.31 ppm; 3.34 A): 1 out of 8 assignments used, quality = 1.00: QD2 LEU 72 + H LEU 72 OK 100 100 100 100 2.2-2.5 2141=100, 2142/2.9=64...(33) ! QD1 LEU 72 - H LEU 72 far 0 100 0 - 3.8-3.9 QD2 LEU 95 - H LEU 72 far 0 83 0 - 4.3-4.5 QG2 VAL 73 - H LEU 72 far 0 100 0 - 4.5-4.6 QG2 THR 74 - H LEU 72 far 0 68 0 - 5.2-5.4 QD2 LEU 108 - H LEU 72 far 0 65 0 - 7.5-7.9 QD1 LEU 79 - H LEU 72 far 0 73 0 - 8.2-8.6 QD1 LEU 108 - H LEU 72 far 0 97 0 - 8.4-8.7 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 2.6-2.8 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 4.0-4.2 6773=100, 6772/3.6=99...(20) 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 3.5-3.7 8573/2179=67...(10) HA GLU 75 - H VAL 73 far 0 83 0 - 6.9-7.0 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 3.7-3.9 2060/6765=59...(13) HA3 GLY 77 - H VAL 73 far 0 60 0 - 9.1-9.3 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 4.2-4.5 6732/3.0=83, 3.6/6754=57...(17) 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 2.6-2.8 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 3 assignments used, quality = 1.00: * HA LEU 72 + H VAL 73 OK 100 100 100 100 3.6-3.6 3.6=100 HA MET 68 - H VAL 73 far 0 99 0 - 6.0-6.1 HA LEU 66 - H VAL 73 far 0 71 0 - 7.7-8.1 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 2.9-3.0 1.8/6761=64, 4.4=53...(26) HG2 LYS 76 - H VAL 73 far 0 100 0 - 4.5-5.1 QD1 LEU 69 - H VAL 73 far 0 100 0 - 4.6-4.7 QG2 THR 92 - H VAL 73 far 0 96 0 - 7.9-8.1 HB3 LEU 108 - H VAL 73 far 0 83 0 - 8.5-9.0 HG LEU 64 - H VAL 73 far 0 63 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 6760 from nnoeabs.peaks (1.81, 8.00, 116.53 ppm; 4.05 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 72 + H VAL 73 OK 100 100 100 100 2.6-2.7 1.8/6759=88, 4.4=78...(29) HG LEU 72 - H VAL 73 far 0 73 0 - 4.8-5.0 HB3 MET 68 - H VAL 73 far 0 92 0 - 7.0-7.2 HB2 ARG 124 - H VAL 73 far 0 99 0 - 9.8-10.5 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 2.6-2.7 1.8/6759=83, 6747/3.0=69...(29) ! HG LEU 72 - H VAL 73 far 0 100 0 - 4.8-5.0 HG LEU 95 - H VAL 73 far 0 68 0 - 7.5-7.9 HB2 ARG 124 - H VAL 73 far 0 89 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 6762 from nnoeabs.peaks (0.76, 8.00, 116.53 ppm; 3.39 A): 1 out of 8 assignments used, quality = 0.99: QG2 VAL 73 + H VAL 73 OK 99 99 100 100 2.3-2.5 2179=99, 2.1/6765=70...(23) ! QD2 LEU 72 - H VAL 73 far 0 100 0 - 4.2-4.3 QD1 LEU 72 - H VAL 73 far 0 100 0 - 4.4-4.5 QG2 THR 74 - H VAL 73 far 0 78 0 - 4.5-4.7 QD2 LEU 95 - H VAL 73 far 0 90 0 - 5.0-5.3 QD1 LEU 79 - H VAL 73 far 0 83 0 - 6.1-6.5 QD1 LEU 108 - H VAL 73 far 0 92 0 - 7.1-7.3 QD2 LEU 126 - H VAL 73 far 0 60 0 - 7.3-8.7 Violated in 0 structures by 0.00 A. Peak 6763 from nnoeabs.peaks (0.76, 8.00, 116.53 ppm; 3.39 A): 1 out of 8 assignments used, quality = 1.00: QG2 VAL 73 + H VAL 73 OK 100 100 100 100 2.3-2.5 2179=100, 2.1/6765=70...(23) QD2 LEU 72 - H VAL 73 far 0 100 0 - 4.2-4.3 ! QD1 LEU 72 - H VAL 73 far 0 100 0 - 4.4-4.5 QG2 THR 74 - H VAL 73 far 0 68 0 - 4.5-4.7 QD2 LEU 95 - H VAL 73 far 0 83 0 - 5.0-5.3 QD1 LEU 79 - H VAL 73 far 0 73 0 - 6.1-6.5 QD2 LEU 108 - H VAL 73 far 0 65 0 - 6.5-6.9 QD1 LEU 108 - H VAL 73 far 0 97 0 - 7.1-7.3 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 1 assignment used, quality = 1.00: * HA VAL 73 + H VAL 73 OK 100 100 100 100 2.7-2.8 3.0=100 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 2 assignments used, quality = 1.00: * HB VAL 73 + H VAL 73 OK 100 100 100 100 2.4-2.4 2.1/2179=67, 4.0=52...(21) HB2 GLU 75 - H VAL 73 far 0 100 0 - 5.4-5.5 Violated in 0 structures by 0.00 A. Peak 6766 from nnoeabs.peaks (0.11, 8.00, 116.53 ppm; 3.94 A increased from 3.50 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 73 + H VAL 73 OK 100 100 100 100 3.7-3.7 2173=100, 2.1/2179=89...(25) Violated in 0 structures by 0.00 A. Peak 6767 from nnoeabs.peaks (0.76, 8.00, 116.53 ppm; 3.39 A): 1 out of 8 assignments used, quality = 1.00: * QG2 VAL 73 + H VAL 73 OK 100 100 100 100 2.3-2.5 2179=100, 2.1/6765=70...(23) QD2 LEU 72 - H VAL 73 far 0 99 0 - 4.2-4.3 QD1 LEU 72 - H VAL 73 far 0 100 0 - 4.4-4.5 QG2 THR 74 - H VAL 73 far 0 63 0 - 4.5-4.7 QD2 LEU 95 - H VAL 73 far 0 78 0 - 5.0-5.3 QD1 LEU 79 - H VAL 73 far 0 68 0 - 6.1-6.5 QD2 LEU 108 - H VAL 73 far 0 71 0 - 6.5-6.9 QD1 LEU 108 - H VAL 73 far 0 98 0 - 7.1-7.3 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 2.8-2.9 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 1 assignment used, quality = 1.00: * H GLU 75 + H VAL 73 OK 100 100 100 100 4.2-4.3 6788=98, 6790/3.2=81...(13) 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 3.5-3.7 8761/6782=76...(8) HA3 GLY 77 - H THR 74 far 0 60 0 - 7.6-7.6 Violated in 0 structures by 0.00 A. Peak 6772 from nnoeabs.peaks (2.97, 8.22, 110.83 ppm; 4.02 A increased from 3.78 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 71 + H THR 74 OK 100 100 100 100 3.9-4.0 2083=85, 8503/8610=72...(16) HA VAL 82 - H THR 74 far 0 97 0 - 8.5-8.8 HE2 LYS 85 - H THR 74 far 0 76 0 - 9.4-13.8 Violated in 3 structures by 0.00 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 4.0-4.2 3.6/6772=89, 2.9/6774=77...(20) H CYS 121 - H THR 74 far 0 71 0 - 9.9-10.5 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 4.3-4.4 6787/6790=92...(11) HA MET 68 - H THR 74 far 0 99 0 - 7.4-7.5 HA LEU 66 - H THR 74 far 0 71 0 - 9.3-9.6 HB2 SER 127 - H THR 74 far 0 99 0 - 9.8-11.3 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 2.8-2.9 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 3.5-3.5 3.6=100 HD3 ARG 124 - H THR 74 far 0 65 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 6777 from nnoeabs.peaks (2.12, 8.22, 110.83 ppm; 3.45 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 73 + H THR 74 OK 100 100 100 100 2.7-2.7 2.1/6778=59, 6765/3.2=54...(22) HB2 GLU 75 - H THR 74 far 0 100 0 - 4.5-4.5 HG2 GLU 81 - H THR 74 far 0 81 0 - 8.9-9.3 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 3.0-3.1 2178=92, 2.1/6777=76...(23) Violated in 0 structures by 0.00 A. Peak 6779 from nnoeabs.peaks (0.76, 8.22, 110.83 ppm; 3.45 A): 1 out of 8 assignments used, quality = 0.63: QG2 THR 74 + H THR 74 OK 63 63 100 100 2.3-2.5 4.0=63, 3.0/8610=63...(17) ! QG2 VAL 73 - H THR 74 far 0 100 0 - 4.0-4.0 QD1 LEU 72 - H THR 74 far 0 100 0 - 5.4-5.6 QD2 LEU 72 - H THR 74 far 0 99 0 - 5.5-5.7 QD1 LEU 79 - H THR 74 far 0 68 0 - 6.4-7.0 QD2 LEU 95 - H THR 74 far 0 78 0 - 7.2-7.5 QD2 LEU 108 - H THR 74 far 0 71 0 - 8.7-9.1 QD1 LEU 108 - H THR 74 far 0 98 0 - 9.2-9.4 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 2.9-2.9 3.0=100 HB3 TYR 112 - H THR 74 far 0 98 0 - 9.0-9.3 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=87, 4.0=83...(14) HA ILE 91 - H THR 74 far 0 93 0 - 6.9-7.5 Violated in 0 structures by 0.00 A. Peak 6782 from nnoeabs.peaks (0.78, 8.22, 110.83 ppm; 3.04 A): 1 out of 7 assignments used, quality = 1.00: * QG2 THR 74 + H THR 74 OK 100 100 100 100 2.3-2.5 2196=100, 3.0/8610=50...(17) QG2 VAL 73 - H THR 74 far 0 63 0 - 4.0-4.0 QD2 LEU 126 - H THR 74 far 0 99 0 - 5.0-6.5 QD1 LEU 72 - H THR 74 far 0 68 0 - 5.4-5.6 QD2 LEU 72 - H THR 74 far 0 78 0 - 5.5-5.7 QD1 LEU 79 - H THR 74 far 0 100 0 - 6.4-7.0 QD2 LEU 95 - H THR 74 far 0 99 0 - 7.2-7.5 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 1 assignment used, quality = 1.00: * H GLU 75 + H THR 74 OK 100 100 100 100 2.5-2.6 3.2=100 Violated in 0 structures by 0.00 A. Peak 6784 from nnoeabs.peaks (6.79, 8.22, 110.83 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 76 + H THR 74 OK 100 100 100 100 3.9-3.9 6799/6790=78, 6803=65...(12) QE TYR 112 - H THR 74 far 0 99 0 - 4.4-5.1 QD PHE 67 - H THR 74 far 0 57 0 - 8.5-9.2 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; 4.49 A increased from 4.23 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 71 + H GLU 75 OK 100 100 100 100 4.0-4.3 8503/8628=79...(11) HE2 LYS 85 - H GLU 75 far 0 76 0 - 8.6-13.0 HA VAL 82 - H GLU 75 far 0 97 0 - 8.9-9.1 HE3 LYS 85 - H GLU 75 far 0 63 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 6787 from nnoeabs.peaks (3.85, 8.41, 125.14 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 72 + H GLU 75 OK 100 100 100 100 3.2-3.4 2113/6795=53...(14) HA MET 68 - H GLU 75 far 0 99 0 - 7.9-8.1 Violated in 0 structures by 0.00 A. Peak 6788 from nnoeabs.peaks (8.00, 8.41, 125.14 ppm; 4.43 A increased from 3.94 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 73 + H GLU 75 OK 100 100 100 100 4.2-4.3 6769=100, 3.2/6790=82...(13) Violated in 0 structures by 0.00 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 4.5-4.6 3.6/6790=87...(14) HD3 ARG 124 - H GLU 75 far 0 65 0 - 7.9-8.9 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 1 assignment used, quality = 1.00: * H THR 74 + H GLU 75 OK 100 100 100 100 2.5-2.6 3.2=97, 8610/8628=47...(14) 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 3.5-3.5 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 3.6-3.7 2.8/8628=78, 2.1/6793=75...(13) HA ILE 91 - H GLU 75 far 0 93 0 - 7.1-7.7 Violated in 0 structures by 0.00 A. Peak 6793 from nnoeabs.peaks (0.78, 8.41, 125.14 ppm; 3.98 A increased from 3.35 A): 1 out of 7 assignments used, quality = 1.00: * QG2 THR 74 + H GLU 75 OK 100 100 100 100 3.9-4.0 2200=96, 2196/6790=74...(12) QD1 LEU 72 - H GLU 75 far 0 68 0 - 4.4-4.6 QD2 LEU 126 - H GLU 75 far 0 99 0 - 4.9-6.2 QD2 LEU 72 - H GLU 75 far 0 78 0 - 5.2-5.3 QG2 VAL 73 - H GLU 75 far 0 63 0 - 5.5-5.6 QD2 LEU 95 - H GLU 75 far 0 99 0 - 7.9-8.1 QD1 LEU 79 - H GLU 75 far 0 100 0 - 8.3-8.7 Violated in 1 structures by 0.00 A. Peak 6794 from nnoeabs.peaks (3.98, 8.41, 125.14 ppm; 2.88 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 75 + H GLU 75 OK 100 100 100 100 2.8-2.8 2.9=94, 3.0/6795=47...(13) HA LEU 69 - H GLU 75 far 0 83 0 - 7.6-7.8 HA3 GLY 94 - H GLU 75 far 0 81 0 - 8.8-9.6 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 = 0.99: * HB2 GLU 75 + H GLU 75 OK 99 100 100 99 2.2-2.2 2209=75, 1.8/2217=41...(17) HB VAL 73 - H GLU 75 far 0 100 0 - 5.0-5.1 HG2 GLU 81 - H GLU 75 far 0 85 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 6796 from nnoeabs.peaks (1.98, 8.41, 125.14 ppm; 3.64 A increased from 2.91 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 75 + H GLU 75 OK 100 100 100 100 3.5-3.5 2217=100, 1.8/6795=93...(15) HB3 ARG 124 - H GLU 75 far 0 100 0 - 8.1-8.8 HB3 GLU 90 - H GLU 75 far 0 60 0 - 8.3-10.3 Violated in 0 structures by 0.00 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 3.0-3.1 2224=100, 1.8/2231=68...(13) Violated in 0 structures by 0.00 A. Peak 6798 from nnoeabs.peaks (2.29, 8.41, 125.14 ppm; 3.68 A increased from 3.27 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLU 75 + H GLU 75 OK 100 100 100 100 3.4-3.6 2231=100, 1.8/2224=83...(20) HG2 GLU 120 - H GLU 75 far 0 97 0 - 7.2-8.7 HG3 GLU 120 - H GLU 75 far 0 68 0 - 7.9-9.3 HG2 GLU 90 - H GLU 75 far 0 90 0 - 8.1-10.9 HG3 GLU 81 - H GLU 75 far 0 100 0 - 10.0-10.3 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 = 0.99: * H LYS 76 + H GLU 75 OK 99 100 100 99 2.6-2.7 6805=83, 3.6/6794=38...(16) QE TYR 112 - H GLU 75 far 0 99 0 - 6.7-7.3 QD PHE 67 - H GLU 75 far 0 57 0 - 9.1-9.9 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 2 assignments used, quality = 1.00: * HA LEU 72 + H LYS 76 OK 100 100 100 100 4.3-4.4 6787/6799=98...(10) HA MET 68 - H LYS 76 far 0 99 0 - 9.8-10.0 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 3.7-3.8 2163=98, 8804/8823=59...(16) HD3 ARG 124 - H LYS 76 far 0 65 0 - 8.8-10.0 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 3.9-3.9 6784=100, 6790/6799=91...(12) 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 3.7-3.9 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 2.6-2.7 6799=100, 6794/3.6=44...(16) 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 3 assignments used, quality = 1.00: * HA GLU 75 + H LYS 76 OK 100 100 100 100 3.4-3.4 3.6=100 HA LEU 69 - H LYS 76 far 0 83 0 - 8.4-8.6 HA3 GLY 94 - H LYS 76 far 0 81 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 6807 from nnoeabs.peaks (2.12, 6.79, 115.56 ppm; 3.96 A increased from 3.52 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 75 + H LYS 76 OK 100 100 100 100 3.8-3.9 2215=100, 6795/6799=81...(11) HB VAL 73 - H LYS 76 far 0 100 0 - 5.6-5.6 HG2 GLU 81 - H LYS 76 far 0 85 0 - 6.0-6.6 Violated in 0 structures by 0.00 A. Peak 6808 from nnoeabs.peaks (1.98, 6.79, 115.56 ppm; 4.34 A increased from 3.47 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 75 + H LYS 76 OK 100 100 100 100 4.3-4.3 4.4=98, 1.8/6807=86...(15) HB3 GLU 90 - H LYS 76 far 0 60 0 - 7.2-9.2 HB3 ARG 124 - H LYS 76 far 0 100 0 - 8.8-9.7 Violated in 0 structures by 0.00 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 2.3-2.4 2230=100, 2224/6799=91...(13) 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 3.9-4.0 2237=90, 1.8/2230=84...(17) HG2 GLU 90 - H LYS 76 far 0 90 0 - 7.2-9.3 HG3 GLU 81 - H LYS 76 far 0 100 0 - 7.6-8.1 HG2 GLU 120 - H LYS 76 far 0 97 0 - 8.0-8.9 HG3 GLU 120 - H LYS 76 far 0 68 0 - 8.8-9.7 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 2.9-2.9 3.0=100 HG1 THR 74 - H LYS 76 far 0 87 0 - 4.3-4.4 HA TRP 88 - H LYS 76 far 0 87 0 - 8.4-9.2 HA LEU 126 - H LYS 76 far 0 100 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 6812 from nnoeabs.peaks (1.46, 6.79, 115.56 ppm; 3.75 A increased from 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=80, 4.0=79...(21) HG LEU 126 - H LYS 76 far 0 100 0 - 8.1-8.5 Violated in 0 structures by 0.00 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 2.3-2.5 1.8/6812=66, 4.0=65...(25) HB3 LEU 126 - H LYS 76 far 0 89 0 - 7.9-8.5 HB3 LYS 85 - H LYS 76 far 0 100 0 - 9.2-10.6 HG LEU 69 - H LYS 76 far 0 100 0 - 9.2-9.5 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 3 assignments used, quality = 1.00: * HG2 LYS 76 + H LYS 76 OK 100 100 100 100 2.5-2.9 2273=73, 1.8/2284=58...(36) HB2 LEU 72 - H LYS 76 far 0 100 0 - 5.1-5.4 QD1 LEU 69 - H LYS 76 far 0 100 0 - 8.4-8.6 Violated in 0 structures by 0.00 A. Peak 6815 from nnoeabs.peaks (1.53, 6.79, 115.56 ppm; 3.79 A increased from 3.57 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 76 + H LYS 76 OK 100 100 100 100 3.9-4.1 2284=82, 1.8/6814=81...(29) HD2 LYS 76 + H LYS 76 OK 100 100 100 100 3.1-4.1 2295=73, 2296/3.0=68...(39) HG3 LYS 85 - H LYS 76 far 0 99 0 - 7.5-8.1 HB3 LEU 79 - H LYS 76 far 0 76 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 6816 from nnoeabs.peaks (1.53, 6.79, 115.56 ppm; 3.78 A increased from 3.56 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 76 + H LYS 76 OK 100 100 100 100 3.1-4.1 2295=72, 2296/3.0=68...(39) HG3 LYS 76 + H LYS 76 OK 95 100 95 100 3.9-4.1 2284=81, 1.8/6814=81...(29) HG3 LYS 85 - H LYS 76 far 0 97 0 - 7.5-8.1 HB3 LEU 79 - H LYS 76 far 0 85 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 6817 from nnoeabs.peaks (1.34, 6.79, 115.56 ppm; 4.54 A increased from 3.82 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 76 + H LYS 76 OK 100 100 100 100 4.2-4.4 2306=100, 1.8/2295=85...(34) HB VAL 82 - H LYS 76 far 0 71 0 - 6.8-7.0 HG2 LYS 85 - H LYS 76 far 0 73 0 - 9.1-9.6 Violated in 0 structures by 0.00 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 2.3-2.4 6822=100, 6834/8669=35...(15) 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 2.3-2.4 6820=91, 8669/6834=31...(15) QE TYR 112 - H GLY 77 far 0 99 0 - 7.8-8.5 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 3.3-3.5 3.6=100 HG1 THR 74 - H GLY 77 far 0 87 0 - 5.2-5.3 HA LEU 126 - H GLY 77 far 0 100 0 - 6.9-8.0 HA TRP 88 - H GLY 77 far 0 87 0 - 9.7-10.3 HA GLU 120 - H GLY 77 far 0 97 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 6824 from nnoeabs.peaks (1.46, 7.36, 102.81 ppm; 4.90 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 76 + H GLY 77 OK 100 100 100 100 3.8-4.2 4.6=100 HG LEU 126 - H GLY 77 far 0 100 0 - 6.5-7.0 Violated in 0 structures by 0.00 A. Peak 6825 from nnoeabs.peaks (1.86, 7.36, 102.81 ppm; 5.42 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 76 + H GLY 77 OK 100 100 100 100 3.0-3.4 4.6=100 HB3 LEU 126 - H GLY 77 far 0 89 0 - 5.8-6.7 HB3 LYS 85 - H GLY 77 far 0 100 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 6827 from nnoeabs.peaks (1.53, 7.36, 102.81 ppm; 5.36 A increased from 4.29 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 76 + H GLY 77 OK 100 100 100 100 5.3-5.5 2284/6822=88...(7) HD2 LYS 76 + H GLY 77 OK 100 100 100 100 4.7-5.6 2296/3.6=92...(10) HG3 LYS 85 - H GLY 77 far 0 99 0 - 6.8-7.6 HB3 LEU 79 - H GLY 77 far 0 76 0 - 8.4-8.7 QB ALA 135 - H GLY 77 far 0 100 0 - 9.8-10.2 Violated in 0 structures by 0.00 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 2.5-2.6 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 2.9-3.0 3.0=100 HA TYR 70 - H GLY 77 far 0 60 0 - 8.2-8.4 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 1.8-2.0 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 1.8-2.0 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 3.2-3.3 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 3.2-3.3 3.6=100 HA TYR 70 - H GLY 78 far 0 60 0 - 7.2-7.5 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 2.4-3.0 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 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 6841 from nnoeabs.peaks (8.82, 8.34, 110.56 ppm; 4.68 A increased from 4.41 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 79 + H GLY 78 OK 100 100 100 100 4.3-4.4 4.4=100 Violated in 0 structures by 0.00 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 4.3-4.4 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 2.4-2.7 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 2.4-2.8 3.6=100 HA PRO 118 - H LEU 79 far 0 100 0 - 9.3-10.1 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 2.8-2.8 2.8=100 HA VAL 80 - H LEU 79 far 0 97 0 - 5.4-5.5 HB2 TYR 70 - H LEU 79 far 0 73 0 - 7.0-9.3 HD2 ARG 109 - H LEU 79 far 0 97 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 6847 from nnoeabs.peaks (1.59, 8.82, 121.54 ppm; 4.10 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 79 + H LEU 79 OK 100 100 100 100 2.5-2.6 3.6=100 HB2 LEU 126 - H LEU 79 far 3 65 5 - 4.2-6.0 HG3 ARG 124 - H LEU 79 far 0 85 0 - 8.0-9.1 HG3 ARG 109 - H LEU 79 far 0 89 0 - 8.8-10.6 HB2 LEU 87 - H LEU 79 far 0 83 0 - 9.0-12.0 HD2 LYS 85 - H LEU 79 far 0 60 0 - 9.9-11.6 HD3 LYS 85 - H LEU 79 far 0 81 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 6848 from nnoeabs.peaks (1.55, 8.82, 121.54 ppm; 4.10 A): 1 out of 10 assignments used, quality = 1.00: * HB3 LEU 79 + H LEU 79 OK 100 100 100 100 2.4-2.5 3.6=100 HB2 LEU 126 - H LEU 79 far 4 85 5 - 4.2-6.0 QB ALA 135 - H LEU 79 far 0 65 0 - 7.3-7.5 HG2 ARG 109 - H LEU 79 far 0 95 0 - 7.6-9.4 HG3 ARG 124 - H LEU 79 far 0 65 0 - 8.0-9.1 HG3 LYS 76 - H LEU 79 far 0 76 0 - 8.7-8.9 HG3 ARG 109 - H LEU 79 far 0 60 0 - 8.8-10.6 HD2 LYS 85 - H LEU 79 far 0 89 0 - 9.9-11.6 HD2 LYS 76 - H LEU 79 far 0 85 0 - 9.9-10.7 HD3 LYS 85 - H LEU 79 far 0 71 0 - 10.0-11.8 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 2 assignments used, quality = 1.00: * HG LEU 79 + H LEU 79 OK 100 100 100 100 4.4-4.5 4.7=100 HG12 ILE 83 - H LEU 79 far 0 100 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 6850 from nnoeabs.peaks (0.62, 8.82, 121.54 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.81: QD1 LEU 126 + H LEU 79 OK 81 87 100 94 3.0-3.6 8711/3.6=44, 10350=44...(8) ! QD2 LEU 79 - H LEU 79 far 0 100 0 - 4.2-4.2 Violated in 0 structures by 0.00 A. Peak 6851 from nnoeabs.peaks (0.78, 8.82, 121.54 ppm; 4.18 A increased from 3.52 A): 2 out of 7 assignments used, quality = 1.00: * QD1 LEU 79 + H LEU 79 OK 100 100 100 100 4.0-4.1 4.2=97, 2398/2.8=81...(8) QG2 THR 74 + H LEU 79 OK 92 100 100 92 4.1-4.4 8705/3.6=45, 2397=44...(8) QG2 VAL 73 - H LEU 79 far 0 68 0 - 4.8-5.0 QD2 LEU 126 - H LEU 79 far 0 98 0 - 5.1-6.0 QG1 VAL 80 - H LEU 79 far 0 92 0 - 6.1-6.1 QD1 ILE 136 - H LEU 79 far 0 71 0 - 7.4-7.6 QD1 LEU 72 - H LEU 79 far 0 73 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 6852 from nnoeabs.peaks (8.49, 8.82, 121.54 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.99: * H VAL 80 + H LEU 79 OK 99 100 100 99 2.9-3.0 4.7=93, 6860/2389=47...(7) 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 2.9-3.0 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 3.6-3.6 3.6=100 HA VAL 80 + H VAL 80 OK 97 97 100 100 2.8-2.8 2.8=100 HD2 ARG 109 - H VAL 80 far 0 97 0 - 7.5-8.0 HB2 TYR 70 - H VAL 80 far 0 73 0 - 9.8-12.0 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 6 assignments used, quality = 1.00: * HB2 LEU 79 + H VAL 80 OK 100 100 100 100 3.7-3.8 4.1=100 HB2 LEU 126 - H VAL 80 lone 3 65 45 11 5.3-6.5 ~8775=7, 8778/3.5=3 HG3 ARG 109 - H VAL 80 far 0 89 0 - 7.4-9.7 HB2 LEU 87 - H VAL 80 far 0 83 0 - 9.2-11.9 HD2 LYS 85 - H VAL 80 far 0 60 0 - 9.3-10.9 HD3 LYS 85 - H VAL 80 far 0 81 0 - 9.3-11.1 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 8 assignments used, quality = 1.00: * HB3 LEU 79 + H VAL 80 OK 100 100 100 100 2.3-2.3 4.1=100 QB ALA 135 + H VAL 80 OK 52 65 85 93 4.9-5.2 8745/2.8=59...(7) HB2 LEU 126 - H VAL 80 far 0 85 0 - 5.3-6.5 HG2 ARG 109 - H VAL 80 far 0 95 0 - 6.6-8.7 HG3 ARG 109 - H VAL 80 far 0 60 0 - 7.4-9.7 HD2 LYS 85 - H VAL 80 far 0 89 0 - 9.3-10.9 HD3 LYS 85 - H VAL 80 far 0 71 0 - 9.3-11.1 HG3 LYS 76 - H VAL 80 far 0 76 0 - 9.8-10.0 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 3.2-3.5 2.1/6860=100...(14) HG12 ILE 83 + H VAL 80 OK 100 100 100 100 6.3-6.6 2.1/10028=96, ~8742=94...(20) HG2 LYS 85 - H VAL 80 far 0 95 0 - 8.9-9.1 HG LEU 87 - H VAL 80 far 0 99 0 - 9.6-10.8 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 = 0.92: * QD2 LEU 79 + H VAL 80 OK 92 100 100 92 3.9-4.1 2389/6852=38, ~8744=37...(13) QD1 LEU 126 - H VAL 80 far 0 87 0 - 4.8-5.2 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 4.1-4.3 2.1/6860=75, 2398/3.6=72...(19) QG1 VAL 80 + H VAL 80 OK 92 92 100 100 3.7-3.8 4.0=100 QD1 ILE 136 - H VAL 80 far 0 71 0 - 5.5-5.7 QG2 VAL 73 - H VAL 80 far 0 68 0 - 6.3-6.4 QD2 LEU 126 - H VAL 80 far 0 98 0 - 6.5-7.0 QG2 THR 74 - H VAL 80 far 0 100 0 - 6.6-6.9 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 2.8-2.8 2.8=100 HA LEU 79 + H VAL 80 OK 97 97 100 100 3.6-3.6 3.6=100 HD2 ARG 109 - H VAL 80 far 0 78 0 - 7.5-8.0 HB2 TYR 70 - H VAL 80 far 0 95 0 - 9.8-12.0 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 2.6-2.7 3.7=100 HB3 LEU 126 - H VAL 80 far 0 76 0 - 5.0-6.3 HB2 ARG 124 - H VAL 80 far 0 90 0 - 8.8-9.4 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...(15) QD1 LEU 79 + H VAL 80 OK 27 92 30 98 4.1-4.3 2.1/6860=64, 2398/3.6=54...(19) QD2 LEU 126 - H VAL 80 far 0 99 0 - 6.5-7.0 QG2 THR 74 - H VAL 80 far 0 95 0 - 6.6-6.9 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 1.9-2.1 2425=90, 2426/2.8=61...(13) QG2 ILE 136 - H VAL 80 far 0 97 0 - 9.0-9.1 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 1 assignment used, quality = 1.00: * H GLU 81 + H VAL 80 OK 100 100 100 100 2.8-2.9 3.5=100 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 4.5-4.7 6884/6881=70...(9) HA VAL 80 + H GLU 81 OK 97 97 100 100 3.6-3.6 3.6=100 HD2 ARG 109 - H GLU 81 far 0 97 0 - 9.2-9.9 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 3.6-3.6 3.6=100 HA LEU 79 + H GLU 81 OK 95 97 100 98 4.5-4.7 6886/6881=70...(8) HD2 ARG 109 - H GLU 81 far 0 78 0 - 9.2-9.9 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 3 assignments used, quality = 1.00: * HB VAL 80 + H GLU 81 OK 100 100 100 100 2.4-2.5 2418=70, 2.1/6874=69...(11) HB3 LEU 126 - H GLU 81 far 0 76 0 - 5.2-5.6 HB2 ARG 124 - H GLU 81 far 0 90 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 6874 from nnoeabs.peaks (0.80, 7.33, 120.34 ppm; 3.67 A increased from 3.45 A): 1 out of 4 assignments used, quality = 1.00: * QG1 VAL 80 + H GLU 81 OK 100 100 100 100 3.4-3.6 2424=100, 2.1/6873=67...(12) QD1 LEU 79 - H GLU 81 far 0 92 0 - 5.4-5.7 QD2 LEU 126 - H GLU 81 far 0 99 0 - 5.9-6.2 QG2 THR 74 - H GLU 81 far 0 95 0 - 7.1-7.3 Violated in 0 structures by 0.00 A. Peak 6875 from nnoeabs.peaks (0.89, 7.33, 120.34 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 80 + H GLU 81 OK 100 100 100 100 3.6-3.7 2.1/6874=74, 2.1/6873=72...(13) Violated in 0 structures by 0.00 A. Peak 6876 from nnoeabs.peaks (4.02, 7.33, 120.34 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 81 + H GLU 81 OK 100 100 100 100 2.8-2.8 2.9=100 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 4 assignments used, quality = 1.00: * HB2 GLU 81 + H GLU 81 OK 98 100 100 98 2.1-2.3 4.0=56, 3.0/2462=35...(18) HB3 GLU 81 + H GLU 81 OK 94 96 100 98 2.8-3.2 4.0=56, 3.0/2462=35...(16) HB ILE 83 - H GLU 81 far 0 93 0 - 5.1-5.4 HB3 ARG 109 - H GLU 81 far 0 89 0 - 9.5-11.1 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 6 assignments used, quality = 1.00: * HB3 GLU 81 + H GLU 81 OK 98 100 100 98 2.8-3.2 4.0=55, 3.0/2462=35...(17) HB2 GLU 81 + H GLU 81 OK 94 96 100 98 2.1-2.3 4.0=55, 3.0/2462=35...(18) HB ILE 83 - H GLU 81 far 0 68 0 - 5.1-5.4 HB2 LYS 85 - H GLU 81 far 0 65 0 - 7.4-8.5 HD2 LYS 86 - H GLU 81 far 0 68 0 - 9.0-9.7 HB3 ARG 109 - H GLU 81 far 0 100 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 6879 from nnoeabs.peaks (2.14, 7.33, 120.34 ppm; 4.84 A increased from 3.87 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 81 + H GLU 81 OK 100 100 100 100 4.5-4.6 2455=100, 1.8/2462=90...(15) HB VAL 73 - H GLU 81 far 0 81 0 - 8.1-8.3 Violated in 0 structures by 0.00 A. Peak 6880 from nnoeabs.peaks (2.29, 7.33, 120.34 ppm; 4.44 A increased from 3.55 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 81 + H GLU 81 OK 100 100 100 100 4.0-4.3 2462=100, 2436/2.9=80...(17) HG2 GLU 131 - H GLU 81 far 0 95 0 - 5.9-6.1 HG2 GLU 120 - H GLU 81 far 0 96 0 - 6.7-8.5 HG3 GLU 120 - H GLU 81 far 0 63 0 - 7.4-8.7 Violated in 0 structures by 0.00 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 2.9-3.0 6887=92, 6896/8776=30...(20) 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 4.3-4.5 6902=93, 6897/6881=87...(16) HD22 ASN 139 - H GLU 81 far 0 100 0 - 9.3-10.1 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): 1 out of 4 assignments used, quality = 1.00: * HA LEU 79 + H VAL 82 OK 100 100 100 100 3.8-3.9 2363=81, 10006/6896=68...(12) HA VAL 80 - H VAL 82 far 0 97 0 - 4.7-4.8 HD2 ARG 109 - H VAL 82 far 0 97 0 - 8.8-9.9 HA ALA 105 - H VAL 82 far 0 92 0 - 9.9-10.4 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 4.5-4.6 3.5/6881=100...(14) Violated in 0 structures by 0.00 A. Peak 6886 from nnoeabs.peaks (3.13, 7.63, 118.66 ppm; 4.27 A): 1 out of 4 assignments used, quality = 0.96: HA LEU 79 + H VAL 82 OK 96 97 100 100 3.8-3.9 2363=77, 9987/6896=66...(12) ! HA VAL 80 - H VAL 82 far 0 100 0 - 4.7-4.8 HD2 ARG 109 - H VAL 82 far 0 78 0 - 8.8-9.9 HA ALA 105 - H VAL 82 far 0 68 0 - 9.9-10.4 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 2.9-3.0 6881=100, 8776/6896=32...(20) H ARG 109 - H VAL 82 far 0 93 0 - 9.5-9.8 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 1 assignment used, quality = 1.00: * HA GLU 81 + H VAL 82 OK 100 100 100 100 3.6-3.6 3.6=100 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 4 assignments used, quality = 1.00: * HB2 GLU 81 + H VAL 82 OK 100 100 100 100 3.2-3.6 4.6=46, 4.0/6881=45...(33) HB3 GLU 81 + H VAL 82 OK 95 96 100 100 2.3-2.4 11010/6896=54, 4.6=46...(29) HB ILE 83 - H VAL 82 far 0 93 0 - 4.9-5.1 HB3 ARG 109 - H VAL 82 far 0 89 0 - 8.1-10.0 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 6 assignments used, quality = 1.00: * HB3 GLU 81 + H VAL 82 OK 100 100 100 100 2.3-2.4 11010/6896=51, 4.6=46...(29) HB2 GLU 81 + H VAL 82 OK 95 96 100 100 3.2-3.6 4.6=46, 4.0/6881=45...(33) HB ILE 83 - H VAL 82 far 0 68 0 - 4.9-5.1 HB2 LYS 85 - H VAL 82 far 0 65 0 - 5.3-6.5 HD2 LYS 86 - H VAL 82 far 0 68 0 - 7.6-8.1 HB3 ARG 109 - H VAL 82 far 0 100 0 - 8.1-10.0 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 4.4-4.7 2461=100, 2435/3.6=76...(25) HB VAL 73 - H VAL 82 far 0 81 0 - 6.8-7.0 HB2 GLU 75 - H VAL 82 far 0 85 0 - 9.8-10.0 Violated in 1 structures by 0.00 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 4.4-4.7 1.8/2461=88, 2436/3.6=82...(24) HG2 GLU 120 - H VAL 82 far 0 96 0 - 7.7-9.2 HG3 GLU 90 - H VAL 82 far 0 57 0 - 8.2-9.7 HG2 GLU 131 - H VAL 82 far 0 95 0 - 8.6-8.8 HG3 GLU 120 - H VAL 82 far 0 63 0 - 8.8-9.7 HG2 GLU 90 - H VAL 82 far 0 93 0 - 8.9-10.5 HG3 GLU 75 - H VAL 82 far 0 100 0 - 9.5-9.8 HB3 MET 113 - H VAL 82 far 0 90 0 - 10.0-10.5 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 2.8-2.8 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 2.4-2.5 2.1/6896=63, 2479=50...(19) HD3 LYS 76 - H VAL 82 far 0 71 0 - 6.9-8.1 HB2 ARG 109 - H VAL 82 far 0 98 0 - 7.8-10.2 HG LEU 132 - H VAL 82 far 0 99 0 - 9.5-9.7 HG2 LYS 86 - H VAL 82 far 0 85 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 6895 from nnoeabs.peaks (-1.12, 7.63, 118.66 ppm; 3.88 A increased from 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 2485=100, 2.1/6896=92...(22) Violated in 0 structures by 0.00 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 2.1-2.5 2491=83, 2.1/6894=57...(30) QD2 LEU 132 - H VAL 82 far 0 73 0 - 8.1-8.3 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 2.8-2.9 3.4=99, 6906/6894=49...(19) HD22 ASN 139 - H VAL 82 far 0 100 0 - 8.4-9.6 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 1 assignment used, quality = 1.00: * H ASN 84 + H VAL 82 OK 100 100 100 100 4.0-4.1 6920=100, 3.2/6897=83...(16) 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 99 100 100 99 4.1-4.3 6884/6897=63...(10) HA VAL 80 + H ILE 83 OK 97 97 100 100 3.6-3.7 2411=95, 8742/6914=70...(16) HD2 ARG 109 - H ILE 83 far 0 97 0 - 6.4-7.7 HA ALA 105 - H ILE 83 far 0 92 0 - 8.1-8.8 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 3.6-3.7 2411=100, 8742/6914=74...(16) HA LEU 79 + H ILE 83 OK 96 97 100 99 4.1-4.3 6886/6897=63...(10) HD2 ARG 109 - H ILE 83 far 0 78 0 - 6.4-7.7 HA ALA 105 - H ILE 83 far 0 68 0 - 8.1-8.8 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 4.3-4.5 6882=100, 6881/6897=89...(16) H ARG 109 - H ILE 83 far 0 93 0 - 7.5-7.8 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 4.6-4.8 6919/3.2=97, 3.6/6897=97...(13) HB3 SER 138 - H ILE 83 far 0 73 0 - 8.9-9.3 HB2 SER 138 - H ILE 83 far 0 73 0 - 9.1-9.9 HA MET 113 - H ILE 83 far 0 76 0 - 9.7-10.2 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 2.8-2.9 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 3.6-3.6 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 2.3-2.5 2.1/6907=65...(24) HB2 ARG 109 - H ILE 83 far 0 98 0 - 5.4-7.8 HG LEU 132 - H ILE 83 far 0 99 0 - 7.9-8.0 HG2 LYS 86 - H ILE 83 far 0 85 0 - 8.2-8.8 HD3 LYS 76 - H ILE 83 far 0 71 0 - 9.0-10.0 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 3.1-3.4 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 3.8-3.9 2496=93, 2.1/6906=82...(29) QD2 LEU 132 - H ILE 83 far 0 73 0 - 7.1-7.3 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 2.8-2.8 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 3 assignments used, quality = 1.00: * HB ILE 83 + H ILE 83 OK 100 100 100 100 2.5-2.6 2506=63, 2.1/6911=52...(30) HB3 GLU 81 - H ILE 83 far 0 68 0 - 4.9-5.1 HB2 GLU 81 - H ILE 83 far 0 93 0 - 5.5-5.9 Violated in 0 structures by 0.00 A. Peak 6911 from nnoeabs.peaks (0.85, 7.90, 117.55 ppm; 3.85 A increased from 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 3.9=94, 2.1/6910=82...(29) QG2 ILE 136 - H ILE 83 far 0 65 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 6912 from nnoeabs.peaks (1.30, 7.90, 117.55 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 83 + H ILE 83 OK 100 100 100 100 3.4-3.8 1.8/6913=79, 2.1/6914=76...(32) HG LEU 79 - H ILE 83 far 0 100 0 - 4.5-4.8 HG LEU 87 - H ILE 83 far 0 100 0 - 5.7-7.4 HG2 LYS 85 - H ILE 83 far 0 90 0 - 6.0-6.3 Violated in 1 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 1.9-2.3 2.1/6914=69, 1.8/6912=67...(31) HB2 LYS 86 - H ILE 83 far 0 100 0 - 8.0-8.3 HB ILE 136 - H ILE 83 far 0 100 0 - 8.6-8.9 HB3 LEU 132 - H ILE 83 far 0 97 0 - 9.0-9.2 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 3.0-3.4 2538=85, 2.1/6913=64...(27) 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 2.7-2.8 3.2=100 H MET 113 - H ILE 83 far 0 76 0 - 9.1-9.8 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; 4.62 A increased from 4.11 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 80 + H ASN 84 OK 100 100 100 100 4.3-4.5 9965=83, 2412/6924=75...(15) HA LEU 79 - H ASN 84 far 0 97 0 - 6.6-6.7 HD2 ARG 109 - H ASN 84 far 0 78 0 - 8.2-9.4 HA ALA 105 - H ASN 84 far 0 68 0 - 9.7-10.4 Violated in 0 structures by 0.00 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 3.5-3.7 2438=71, 2439/6930=50...(15) HB3 SER 138 - H ASN 84 far 0 73 0 - 7.2-7.6 HB2 SER 138 - H ASN 84 far 0 73 0 - 7.3-8.1 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 4.0-4.1 6898=91, 6897/3.2=80...(16) 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 3.9-4.0 6949/3.1=81, 2.9/6920=77...(15) 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 2.7-2.8 3.2=100 HD22 ASN 139 - H ASN 84 far 0 100 0 - 4.8-6.1 H ASN 139 - H ASN 84 far 0 65 0 - 7.9-8.3 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 3.5-3.5 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 2.9-3.0 2513=58, 2.1/6925=48...(19) HB3 GLU 81 - H ASN 84 far 0 68 0 - 5.1-5.3 HB2 GLU 81 - H ASN 84 far 0 93 0 - 5.6-5.8 Violated in 0 structures by 0.00 A. Peak 6925 from nnoeabs.peaks (0.85, 8.89, 119.41 ppm; 3.82 A increased from 3.21 A): 1 out of 2 assignments used, quality = 1.00: * QG2 ILE 83 + H ASN 84 OK 100 100 100 100 3.5-3.8 2521=90, 2.1/6924=83...(21) QG2 ILE 136 - H ASN 84 far 0 65 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 6926 from nnoeabs.peaks (1.30, 8.89, 119.41 ppm; 4.49 A increased from 3.99 A): 1 out of 4 assignments used, quality = 0.90: HG2 LYS 85 + H ASN 84 OK 90 90 100 100 4.0-4.3 6961/3.1=67, ~6962=54...(16) ! HG12 ILE 83 - H ASN 84 far 0 100 0 - 5.1-5.3 HG LEU 87 - H ASN 84 far 0 100 0 - 5.3-8.0 HG LEU 79 - H ASN 84 far 0 100 0 - 6.7-6.9 Violated in 0 structures by 0.00 A. Peak 6927 from nnoeabs.peaks (1.91, 8.89, 119.41 ppm; 4.49 A increased from 4.23 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 83 + H ASN 84 OK 100 100 100 100 4.2-4.5 3.0/6924=86, 6913/3.2=76...(21) HB2 LYS 86 - H ASN 84 far 0 100 0 - 7.1-7.4 HB ILE 136 - H ASN 84 far 0 100 0 - 9.0-9.2 HB3 LEU 132 - H ASN 84 far 0 97 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 6928 from nnoeabs.peaks (0.67, 8.89, 119.41 ppm; 4.71 A increased from 3.77 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 83 + H ASN 84 OK 100 100 100 100 4.5-4.7 2545=97, 3.2/6924=86...(19) Violated in 0 structures by 0.00 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 2.9-2.9 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 = 0.95: * HB2 ASN 84 + H ASN 84 OK 95 100 100 95 2.1-2.3 2554=59, 6944/6933=35...(9) Violated in 0 structures by 0.00 A. Peak 6931 from nnoeabs.peaks (2.78, 8.89, 119.41 ppm; 3.60 A increased from 3.20 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASN 84 + H ASN 84 OK 100 100 100 100 3.4-3.6 4.0=70, 1.8/2554=66...(14) HB3 ASN 139 - H ASN 84 far 0 76 0 - 8.2-8.7 HE3 LYS 76 - H ASN 84 far 0 85 0 - 8.9-11.4 HE2 LYS 76 - H ASN 84 far 0 76 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 6932 from nnoeabs.peaks (6.64, 8.89, 119.41 ppm; 4.75 A increased from 4.47 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 84 + H ASN 84 OK 100 100 100 100 4.5-4.7 6936=100, 1.7/6933=95...(8) Violated in 0 structures by 0.00 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 3.6-3.8 6942=69, 6944/6930=64...(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 2.4-2.5 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; 4.74 A increased from 4.21 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 84 + HD21 ASN 84 OK 100 100 100 100 4.5-4.7 6932=99, 6933/1.7=95...(8) Violated in 0 structures by 0.00 A. Peak 6937 from nnoeabs.peaks (4.43, 6.64, 110.66 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 84 + HD21 ASN 84 OK 100 100 100 100 4.3-4.5 4.5=100 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 3.4-3.5 3.5=97, 6944/1.7=73...(7) HB2 ASP 137 - HD21 ASN 84 far 0 83 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 6939 from nnoeabs.peaks (2.78, 6.64, 110.66 ppm; 3.88 A increased from 3.45 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 84 + HD21 ASN 84 OK 100 100 100 100 3.8-3.9 3.5=100 Violated in 1 structures by 0.00 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 3.6-3.8 6933=100, 6930/6944=77...(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 2.1-2.2 3.5=96, 1.8/6945=73...(8) 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 1 assignment used, quality = 1.00: * HB3 ASN 84 + HD22 ASN 84 OK 100 100 100 100 3.0-3.2 3.5=93, 1.8/6944=71...(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 4.0-4.3 6919/3.1=63...(12) HA GLU 37 + H ASP 40 OK 82 84 100 98 3.6-4.1 757/3.3=52, 756=51...(14) HA GLU 122 - H CYS 121 far 0 23 0 - 5.0-5.3 HA LYS 123 - H CYS 121 far 0 37 0 - 7.0-7.5 HA MET 113 - H CYS 121 far 0 23 0 - 7.4-7.9 HB2 SER 138 - H LYS 85 far 0 73 0 - 8.2-9.0 HB3 SER 138 - H LYS 85 far 0 73 0 - 8.4-8.9 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 3 assignments used, quality = 1.00: * HA VAL 82 + H LYS 85 OK 100 100 100 100 3.2-3.4 8901/8906=49...(19) HB3 TYR 27 - H ASP 40 far 0 75 0 - 8.0-9.1 HB3 ASN 128 - H CYS 121 far 0 37 0 - 9.2-10.1 Violated in 0 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 = 0.98: * H ILE 83 + H LYS 85 OK 97 100 100 97 4.3-4.4 3.6/6949=66...(7) H PHE 38 + H ASP 40 OK 46 48 100 96 4.2-4.6 4.3/6269=57, 6250=38...(14) HD22 ASN 139 - H LYS 85 far 0 100 0 - 5.6-7.4 H ASN 139 - H LYS 85 far 0 65 0 - 9.3-9.7 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 2.4-2.5 3.1=100 H LYS 34 - H ASP 40 far 0 82 0 - 9.2-9.5 H MET 113 - H CYS 121 far 0 23 0 - 9.9-10.5 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 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 6954 from nnoeabs.peaks (2.71, 8.56, 116.66 ppm; 3.44 A): 2 out of 8 assignments used, quality = 0.96: * HB2 ASN 84 + H LYS 85 OK 95 100 100 95 2.6-2.8 6930/3.1=55, 2560=45...(11) HB3 CYS 121 + H CYS 121 OK 31 36 100 87 2.4-3.6 4.1=60, 4056/3.1=36...(6) HB3 GLU 120 - H CYS 121 poor 19 34 75 76 2.2-4.1 4.6=42, 7511/3.1=11...(14) HB2 PHE 38 - H ASP 40 far 0 75 0 - 5.1-6.1 HB2 PHE 43 - H ASP 40 far 0 44 0 - 5.4-5.9 HB3 TYR 70 - H CYS 121 far 0 32 0 - 8.2-9.4 HB3 MET 46 - H CYS 121 far 0 36 0 - 8.6-11.5 HB2 ASP 32 - H ASP 40 far 0 59 0 - 9.9-11.4 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 9 assignments used, quality = 0.98: * HB3 ASN 84 + H LYS 85 OK 96 100 100 96 3.1-3.4 6931/3.1=47, 1.8/2560=41...(10) HB3 ASP 40 + H ASP 40 OK 48 48 100 100 2.4-2.8 3.3=100 HB2 ASP 41 - H ASP 40 far 0 79 0 - 4.9-5.3 HB3 ASP 41 - H ASP 40 far 0 67 0 - 5.1-6.4 HB3 TYR 119 - H CYS 121 far 0 37 0 - 5.4-6.3 HE3 LYS 76 - H LYS 85 far 0 85 0 - 7.2-9.9 HE2 LYS 76 - H LYS 85 far 0 76 0 - 8.1-10.2 HB2 ASN 128 - H CYS 121 far 0 29 0 - 8.6-9.4 HB3 ASN 139 - H LYS 85 far 0 76 0 - 9.3-9.8 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 - 7.4-7.6 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 6 assignments used, quality = 1.00: * HB2 LYS 85 + H LYS 85 OK 100 100 100 100 2.7-3.2 2581=57, 1.8/6960=54...(24) HD2 LYS 86 - H LYS 85 far 0 100 0 - 3.9-5.0 HB3 GLU 81 - H LYS 85 far 0 65 0 - 5.0-5.3 HG LEU 26 - H ASP 40 far 0 77 0 - 8.7-9.9 HG LEU 66 - H ASP 40 far 0 55 0 - 9.2-10.6 HB3 ARG 109 - H LYS 85 far 0 78 0 - 9.2-11.1 Violated in 2 structures by 0.00 A. Peak 6960 from nnoeabs.peaks (1.86, 8.56, 116.66 ppm; 3.75 A increased from 3.34 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 85 + H LYS 85 OK 100 100 100 100 3.5-3.6 3.9=88, 1.8/6959=87...(22) HB2 LYS 36 - H ASP 40 far 0 77 0 - 5.7-6.1 HB3 LEU 126 - H CYS 121 far 0 25 0 - 6.2-8.8 HB3 LYS 76 - H LYS 85 far 0 100 0 - 7.0-7.6 Violated in 0 structures by 0.00 A. Peak 6961 from nnoeabs.peaks (1.32, 8.56, 116.66 ppm; 3.18 A): 1 out of 6 assignments used, quality = 1.00: * HG2 LYS 85 + H LYS 85 OK 100 100 100 100 2.1-2.4 2604=72, 1.8/6962=66...(37) HG LEU 87 - H LYS 85 far 8 83 10 - 3.4-6.6 HG12 ILE 83 - H LYS 85 far 0 90 0 - 7.0-7.1 HD3 LYS 76 - H LYS 85 far 0 73 0 - 7.9-9.7 HG LEU 79 - H CYS 121 far 0 32 0 - 8.3-9.1 HG LEU 79 - H LYS 85 far 0 95 0 - 8.8-9.0 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 7 assignments used, quality = 1.00: * HG3 LYS 85 + H LYS 85 OK 100 100 100 100 2.1-2.6 1.8/6961=73, 2615=66...(39) HB2 GLU 122 - H CYS 121 far 0 33 0 - 4.2-6.3 QB ALA 135 - H LYS 85 far 0 100 0 - 5.1-5.3 HB2 LYS 123 - H CYS 121 far 0 36 0 - 5.7-6.7 HG3 LYS 76 - H LYS 85 far 0 99 0 - 7.2-7.7 HD2 LYS 76 - H LYS 85 far 0 97 0 - 9.3-9.8 HB2 LEU 29 - H ASP 40 far 0 83 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 6963 from nnoeabs.peaks (1.57, 8.56, 116.66 ppm; 4.81 A increased from 4.05 A): 2 out of 10 assignments used, quality = 1.00: * HD2 LYS 85 + H LYS 85 OK 100 100 100 100 4.2-4.6 3.0/6961=92, 3.0/6962=91...(40) HD3 LYS 85 + H LYS 85 OK 99 99 100 100 4.2-4.6 3.0/6961=92, 3.0/6962=91...(40) HG3 LYS 36 - H ASP 40 far 2 48 5 - 5.0-6.9 HB3 LEU 79 - H CYS 121 far 0 28 0 - 6.2-7.1 HB2 LEU 126 - H CYS 121 far 0 37 0 - 7.1-9.1 HG3 ARG 124 - H CYS 121 far 0 34 0 - 7.2-7.7 HB2 LEU 66 - H ASP 40 far 0 83 0 - 8.0-8.6 HG3 ARG 109 - H LYS 85 far 0 96 0 - 8.9-11.1 HG2 ARG 109 - H LYS 85 far 0 100 0 - 9.2-11.4 HB3 LEU 79 - H LYS 85 far 0 89 0 - 9.6-9.8 Violated in 0 structures by 0.00 A. Peak 6964 from nnoeabs.peaks (1.57, 8.56, 116.66 ppm; 4.74 A increased from 3.99 A): 2 out of 11 assignments used, quality = 1.00: * HD3 LYS 85 + H LYS 85 OK 100 100 100 100 4.2-4.6 3.0/6961=91, 3.0/6962=90...(40) HD2 LYS 85 + H LYS 85 OK 99 99 100 100 4.2-4.6 3.0/6961=91, 3.0/6962=90...(40) HG3 LYS 36 - H ASP 40 far 3 65 5 - 5.0-6.9 HB3 LEU 79 - H CYS 121 far 0 21 0 - 6.2-7.1 HB2 LEU 79 - H CYS 121 far 0 25 0 - 6.5-7.2 HB2 LEU 126 - H CYS 121 far 0 36 0 - 7.1-9.1 HG3 ARG 124 - H CYS 121 far 0 37 0 - 7.2-7.7 HB2 LEU 66 - H ASP 40 far 0 83 0 - 8.0-8.6 HG3 ARG 109 - H LYS 85 far 0 100 0 - 8.9-11.1 HG2 ARG 109 - H LYS 85 far 0 96 0 - 9.2-11.4 HB3 LEU 79 - H LYS 85 far 0 71 0 - 9.6-9.8 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 2.4-2.7 6969=97, 8870/10036=27...(15) H TRP 88 - H LYS 85 far 0 87 0 - 6.0-6.7 H ILE 91 - H LYS 85 far 0 71 0 - 9.6-10.1 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 2.4-2.7 6967=100, 10036/8870=28...(15) 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 3.0-3.4 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 2.1-3.1 2725=97, 3.0/6983=72...(24) * HB2 LYS 85 + H LYS 86 OK 100 100 100 100 3.2-4.1 6959/6967=76, 4.6=68...(12) HB3 GLU 81 - H LYS 86 far 0 65 0 - 6.9-7.5 HB3 ARG 109 - H LYS 86 far 0 78 0 - 8.0-9.8 HG3 ARG 89 - H LYS 86 far 0 71 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 6972 from nnoeabs.peaks (1.86, 7.55, 117.50 ppm; 4.52 A increased from 4.02 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 85 + H LYS 86 OK 100 100 100 100 4.3-4.7 4.6=93, 6960/6967=77...(13) HB3 LYS 76 - H LYS 86 far 0 100 0 - 7.9-9.0 Violated in 2 structures by 0.01 A. Peak 6973 from nnoeabs.peaks (1.32, 7.55, 117.50 ppm; 4.46 A increased from 3.75 A): 1 out of 5 assignments used, quality = 1.00: * HG2 LYS 85 + H LYS 86 OK 100 100 100 100 4.4-4.6 6961/6967=85...(11) HG LEU 87 - H LYS 86 far 8 83 10 - 4.2-6.4 HG12 ILE 83 - H LYS 86 far 0 90 0 - 6.3-6.5 HD3 LYS 76 - H LYS 86 far 0 73 0 - 8.6-10.1 HG LEU 79 - H LYS 86 far 0 95 0 - 9.1-9.6 Violated in 1 structures by 0.01 A. Peak 6974 from nnoeabs.peaks (1.52, 7.55, 117.50 ppm; 4.68 A increased from 3.74 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 85 + H LYS 86 OK 100 100 100 100 4.3-4.5 10046=100, 6962/6967=88...(11) QB ALA 135 - H LYS 86 far 0 100 0 - 5.7-5.9 HG3 LYS 76 - H LYS 86 far 0 99 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 6977 from nnoeabs.peaks (2.95, 7.55, 117.50 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.89: HE3 LYS 85 + H LYS 86 OK 70 100 70 100 5.9-7.6 3.5/6973=97, 3.5/6974=96...(9) * HE2 LYS 85 + H LYS 86 OK 65 100 65 100 6.0-7.6 3.5/6973=97, 3.5/6974=96...(9) 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 = 0.89: * HE3 LYS 85 + H LYS 86 OK 70 100 70 100 5.9-7.6 3.5/6973=97, 3.5/6974=96...(9) HE2 LYS 85 + H LYS 86 OK 65 100 65 100 6.0-7.6 3.5/6973=97, 3.5/6974=96...(9) 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 = 0.98: * HA LYS 86 + H LYS 86 OK 98 100 100 98 2.3-2.3 3.0=84, 6991/6988=35...(13) HA PHE 106 - H LYS 86 far 0 68 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 6980 from nnoeabs.peaks (1.92, 7.55, 117.50 ppm; 4.24 A increased from 3.57 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 86 + H LYS 86 OK 100 100 100 100 3.7-4.0 4.0=100 HG13 ILE 83 - H LYS 86 far 0 100 0 - 5.9-6.2 HB2 ARG 89 - H LYS 86 far 0 89 0 - 8.0-10.7 HB3 ARG 89 - H LYS 86 far 0 90 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 6981 from nnoeabs.peaks (2.18, 7.55, 117.50 ppm; 4.09 A increased from 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 86 + H LYS 86 OK 100 100 100 100 3.3-3.9 4.0=100 Violated in 0 structures by 0.00 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 0 100 0 - 4.0-4.5 HB VAL 82 - H LYS 86 far 0 85 0 - 5.5-6.3 HB2 ARG 109 - H LYS 86 far 0 97 0 - 8.0-10.1 Violated in 20 structures by 0.87 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 2.5-3.4 2714=80, 2675/6979=54...(16) HB2 LYS 76 - H LYS 86 far 0 97 0 - 7.1-8.1 QB ALA 134 - H LYS 86 far 0 97 0 - 9.9-10.2 Violated in 0 structures by 0.00 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 2.1-3.1 2725=97, 3.0/6983=72...(24) HB2 LYS 85 + H LYS 86 OK 100 100 100 100 3.2-4.1 6959/6967=76, 4.6=68...(12) HB3 GLU 81 - H LYS 86 far 0 68 0 - 6.9-7.5 HB3 ARG 109 - H LYS 86 far 0 81 0 - 8.0-9.8 HG3 ARG 89 - H LYS 86 far 0 73 0 - 8.7-11.6 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 3.1-4.3 2736=99, 1.8/2725=80...(22) HB VAL 80 - H LYS 86 far 0 89 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 6986 from nnoeabs.peaks (3.06, 7.55, 117.50 ppm; 5.13 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 86 + H LYS 86 OK 100 100 100 100 2.9-4.9 3.0/2725=84, 3.0/6985=82...(23) HE3 LYS 86 + H LYS 86 OK 100 100 100 100 3.1-5.2 3.0/2725=84, 3.0/6985=82...(22) HB3 TRP 88 - H LYS 86 far 0 100 0 - 6.1-6.3 Violated in 0 structures by 0.00 A. Peak 6987 from nnoeabs.peaks (3.06, 7.55, 117.50 ppm; 5.78 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 86 + H LYS 86 OK 100 100 100 100 3.1-5.2 3.0/2725=94, 3.0/6985=93...(22) HE2 LYS 86 + H LYS 86 OK 100 100 100 100 2.9-4.9 3.0/2725=94, 3.0/6985=93...(23) HB3 TRP 88 - H LYS 86 far 5 100 5 - 6.1-6.3 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 = 0.99: * H LEU 87 + H LYS 86 OK 99 100 100 99 2.7-3.0 6990=54, 6991/6979=54...(16) H SER 138 - H LYS 86 far 0 68 0 - 9.5-10.2 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 2.7-3.0 6988=91, 6979/6991=51...(16) H TRP 88 + H LEU 87 OK 84 87 100 97 2.6-3.1 7008=72, 7009/3.0=35...(12) H ILE 91 - H LEU 87 far 0 71 0 - 6.2-6.8 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 = 0.98: * HA LYS 86 + H LEU 87 OK 98 100 100 98 2.7-3.0 3.6=69, 6979/6988=52...(12) HA PHE 106 - H LEU 87 far 0 68 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 6992 from nnoeabs.peaks (1.92, 8.12, 116.88 ppm; 4.40 A increased from 3.91 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 86 + H LEU 87 OK 100 100 100 100 4.0-4.4 4.6=85, 3.0/6991=84...(9) HG13 ILE 83 - H LEU 87 far 0 100 0 - 6.0-7.2 HB2 ARG 89 - H LEU 87 far 0 89 0 - 6.1-8.3 HB3 ARG 89 - H LEU 87 far 0 90 0 - 6.9-8.4 Violated in 0 structures by 0.00 A. Peak 6993 from nnoeabs.peaks (2.18, 8.12, 116.88 ppm; 4.74 A increased from 4.46 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 86 + H LEU 87 OK 100 100 100 100 4.1-4.6 4.6=100 HG2 GLU 75 - H LEU 87 far 0 89 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 6994 from nnoeabs.peaks (1.39, 8.12, 116.88 ppm; 3.73 A): 0 out of 3 assignments used, quality = 0.00: HB VAL 82 - H LEU 87 far 0 85 0 - 4.7-5.5 ! HG2 LYS 86 - H LEU 87 far 0 100 0 - 5.6-6.0 HB2 ARG 109 - H LEU 87 far 0 97 0 - 8.5-10.6 Violated in 20 structures by 1.16 A. Peak 6995 from nnoeabs.peaks (1.47, 8.12, 116.88 ppm; 5.10 A increased from 4.08 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 86 + H LEU 87 OK 100 100 100 100 4.4-5.1 2724=100, 6983/6988=90...(6) HB2 LYS 76 - H LEU 87 far 0 97 0 - 5.6-5.9 Violated in 0 structures by 0.00 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 2.5-3.6 1.8/11673=62...(9) ! HD2 LYS 86 - H LEU 87 far 0 100 0 - 4.5-5.3 HB3 GLU 81 - H LEU 87 far 0 68 0 - 6.4-7.1 HG3 ARG 89 - H LEU 87 far 0 73 0 - 6.8-9.4 HB3 ARG 109 - H LEU 87 far 0 81 0 - 8.4-10.5 Violated in 0 structures by 0.00 A. Peak 6998 from nnoeabs.peaks (3.06, 8.12, 116.88 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: HB3 TRP 88 + H LEU 87 OK 100 100 100 100 4.8-5.1 7017/7008=100...(7) ! HE2 LYS 86 - H LEU 87 far 10 100 10 - 5.9-7.4 HE3 LYS 86 - H LEU 87 far 10 100 10 - 6.0-7.4 Violated in 0 structures by 0.00 A. Peak 6999 from nnoeabs.peaks (3.06, 8.12, 116.88 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: HB3 TRP 88 + H LEU 87 OK 100 100 100 100 4.8-5.1 4.0/7008=100...(7) HE2 LYS 86 - H LEU 87 far 10 100 10 - 5.9-7.4 ! HE3 LYS 86 - H LEU 87 far 10 100 10 - 6.0-7.4 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 2.9-2.9 3.0=100 HA ASN 139 - H LEU 87 far 0 97 0 - 9.9-10.7 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 1 assignment used, quality = 1.00: * HB2 LEU 87 + H LEU 87 OK 100 100 100 100 2.5-3.6 4.0=72, 1.8/7002=68...(19) Violated in 1 structures by 0.00 A. Peak 7002 from nnoeabs.peaks (1.23, 8.12, 116.88 ppm; 3.75 A increased from 3.33 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 87 + H LEU 87 OK 100 100 100 100 2.5-3.7 4.0=83, 1.8/7001=78...(18) Violated in 0 structures by 0.00 A. Peak 7003 from nnoeabs.peaks (1.30, 8.12, 116.88 ppm; 3.88 A increased from 3.27 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 87 + H LEU 87 OK 100 100 100 100 2.2-3.8 2.1/2801=78, 2.1/2809=67...(15) HG2 LYS 85 - H LEU 87 far 0 83 0 - 5.1-5.3 HG12 ILE 83 - H LEU 87 far 0 100 0 - 6.6-7.8 QB ALA 104 - H LEU 87 far 0 83 0 - 9.0-9.5 HG LEU 79 - H LEU 87 far 0 99 0 - 9.2-10.2 Violated in 0 structures by 0.00 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: * QD2 LEU 87 + H LEU 87 OK 100 100 100 100 1.7-3.5 2801=92, 2802/3.0=55...(20) QD1 LEU 87 + H LEU 87 OK 100 100 100 100 3.4-3.5 2.1/2801=64, 2809=63...(24) QD2 LEU 108 - H LEU 87 far 0 81 0 - 8.7-9.4 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: QD2 LEU 87 + H LEU 87 OK 100 100 100 100 1.7-3.5 2801=92, 2802/3.0=55...(20) * QD1 LEU 87 + H LEU 87 OK 100 100 100 100 3.4-3.5 2.1/2801=64, 2809=63...(24) QD2 LEU 108 - H LEU 87 far 0 78 0 - 8.7-9.4 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 2.6-3.1 7008=100, 7009/3.0=47...(12) H LYS 86 + H LEU 87 OK 86 87 100 100 2.7-3.0 6988=80, 3.0/6991=52...(16) H ILE 91 - H LEU 87 far 0 99 0 - 6.2-6.8 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 = 0.98: * H LEU 87 + H TRP 88 OK 98 100 100 98 2.6-3.1 7006=53, 3.0/7009=47...(12) 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 2.8-3.3 3.6=92, 3.0/7008=59...(9) HA ASN 139 - H TRP 88 far 0 97 0 - 10.0-11.1 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 5 assignments used, quality = 1.00: * HB2 LEU 87 + H TRP 88 OK 100 100 100 100 3.4-4.6 4.6=100 HB2 LEU 97 - H LEU 95 far 0 63 0 - 6.2-6.6 HG LEU 108 - H TRP 88 far 0 99 0 - 7.6-8.2 HG LEU 108 - H LEU 95 far 0 65 0 - 8.7-9.2 HB3 LEU 64 - H LEU 95 far 0 68 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 7011 from nnoeabs.peaks (1.23, 7.54, 118.45 ppm; 4.62 A increased from 4.35 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 87 + H TRP 88 OK 100 100 100 100 3.5-4.5 4.6=99, 3.0/7009=84...(10) HB3 LEU 97 - H LEU 95 far 0 42 0 - 4.9-5.3 QG2 THR 99 - H LEU 95 far 0 39 0 - 7.6-9.2 QG2 THR 99 - H TRP 88 far 0 68 0 - 8.7-9.7 QG2 THR 107 - H LEU 95 far 0 60 0 - 9.7-10.5 QG2 THR 107 - H TRP 88 far 0 95 0 - 9.9-10.3 Violated in 0 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 4.5-4.7 2.1/7013=83...(9) HG12 ILE 83 - H TRP 88 far 0 100 0 - 6.3-7.8 QB ALA 104 - H TRP 88 far 0 83 0 - 6.5-7.1 HG2 LYS 85 - H TRP 88 far 0 83 0 - 7.6-8.2 QB ALA 104 - H LEU 95 far 0 49 0 - 8.0-8.4 HG LEU 79 - H TRP 88 far 0 99 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 7013 from nnoeabs.peaks (0.71, 7.54, 118.45 ppm; 4.37 A): 1 out of 4 assignments used, quality = 0.90: * QD2 LEU 87 + H TRP 88 OK 90 100 90 100 2.8-4.8 2801/7008=74...(12) QD1 LEU 87 - H TRP 88 far 0 100 0 - 5.0-5.3 QD2 LEU 108 - H LEU 95 far 0 48 0 - 5.5-6.0 QD2 LEU 108 - H TRP 88 far 0 81 0 - 6.8-7.4 Violated in 2 structures by 0.04 A. Peak 7014 from nnoeabs.peaks (0.71, 7.54, 118.45 ppm; 4.37 A): 1 out of 4 assignments used, quality = 0.90: QD2 LEU 87 + H TRP 88 OK 90 100 90 100 2.8-4.8 2801/7008=74...(12) ! QD1 LEU 87 - H TRP 88 far 0 100 0 - 5.0-5.3 QD2 LEU 108 - H LEU 95 far 0 46 0 - 5.5-6.0 QD2 LEU 108 - H TRP 88 far 0 78 0 - 6.8-7.4 Violated in 2 structures by 0.04 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 - 7.0-7.7 HA TRP 88 - H LEU 95 far 0 68 0 - 8.7-9.2 HA LYS 76 - H TRP 88 far 0 87 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 7016 from nnoeabs.peaks (3.30, 7.54, 118.45 ppm; 3.60 A increased from 3.20 A): 1 out of 3 assignments used, quality = 0.98: * HB2 TRP 88 + H TRP 88 OK 98 100 100 98 3.5-3.6 1.8/7017=81, 4.0=72...(5) HD3 ARG 109 - H TRP 88 far 0 100 0 - 8.8-11.2 HB2 TRP 88 - H LEU 95 far 0 68 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 7017 from nnoeabs.peaks (3.07, 7.54, 118.45 ppm; 3.27 A): 1 out of 5 assignments used, quality = 0.92: * HB3 TRP 88 + H TRP 88 OK 92 100 100 92 2.2-2.4 1.8/7016=61, 4.0=54...(9) HB3 ASP 65 - H LEU 95 far 0 39 0 - 5.1-7.0 HE2 LYS 86 - H TRP 88 far 0 100 0 - 7.1-8.3 HE3 LYS 86 - H TRP 88 far 0 100 0 - 7.4-8.2 HB3 ASP 30 - H LEU 95 far 0 68 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 7019 from nnoeabs.peaks (7.20, 7.54, 118.45 ppm; 5.15 A increased from 4.85 A): 1 out of 2 assignments used, quality = 1.00: * HE3 TRP 88 + H TRP 88 OK 100 100 100 100 4.3-5.1 2822/3.0=85, 4.2/7017=80...(6) HE3 TRP 88 - H LEU 95 far 0 68 0 - 8.1-8.4 Violated in 0 structures by 0.00 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 4.4-4.8 7030/3.0=80...(10) H GLU 90 - H LEU 95 far 0 68 0 - 8.4-8.5 H SER 100 - H LEU 95 far 0 35 0 - 9.9-11.1 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 1 assignment used, quality = 1.00: * HZ2 TRP 88 + HE1 TRP 88 OK 100 100 100 100 2.8-2.8 2.8=100 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 2.6-2.7 7048=99, 7067/7044=33...(20) ! H TRP 88 - H GLU 90 far 0 100 0 - 4.4-4.8 H LYS 86 - H GLU 90 far 0 87 0 - 8.3-8.6 H LEU 95 - H GLU 90 far 0 100 0 - 8.4-8.5 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 = 0.94: * HA TRP 88 + H GLU 90 OK 94 100 95 99 3.9-4.6 7046/7048=68...(10) HA LYS 76 - H GLU 90 far 0 87 0 - 8.6-9.4 Violated in 2 structures by 0.03 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 3.5-3.6 3.5=100 HB THR 99 - H GLU 90 far 0 63 0 - 6.6-7.3 Violated in 0 structures by 0.00 A. Peak 7032 from nnoeabs.peaks (1.93, 7.75, 117.84 ppm; 4.07 A increased from 3.62 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 89 + H GLU 90 OK 100 100 100 100 2.4-3.9 2866=99, 1.8/2874=76...(10) HB2 LYS 86 - H GLU 90 far 0 89 0 - 6.9-8.3 QE MET 68 - H GLU 90 far 0 68 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 7033 from nnoeabs.peaks (1.90, 7.75, 117.84 ppm; 4.12 A increased from 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 89 + H GLU 90 OK 100 100 100 100 3.8-4.0 2874=100, 1.8/2866=77...(9) HB3 LYS 93 - H GLU 90 far 0 98 0 - 5.0-5.2 HB2 LYS 86 - H GLU 90 far 0 90 0 - 6.9-8.3 QE MET 68 - H GLU 90 far 0 99 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 7034 from nnoeabs.peaks (1.67, 7.75, 117.84 ppm; 4.07 A): 1 out of 4 assignments used, quality = 0.97: * HG2 ARG 89 + H GLU 90 OK 97 100 100 97 2.4-4.4 1.8/7035=64, 2.8/2874=62...(7) HD2 LYS 93 - H GLU 90 far 0 96 0 - 6.1-6.8 HD3 LYS 93 - H GLU 90 far 0 92 0 - 6.5-7.7 HG LEU 97 - H GLU 90 far 0 87 0 - 9.2-9.6 Violated in 3 structures by 0.03 A. Peak 7035 from nnoeabs.peaks (1.72, 7.75, 117.84 ppm; 4.54 A increased from 4.27 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 89 + H GLU 90 OK 100 100 100 100 2.3-4.5 1.8/7034=89, 2.8/2874=75...(7) HB2 LYS 85 - H GLU 90 far 0 71 0 - 7.4-7.6 HD2 LYS 86 - H GLU 90 far 0 73 0 - 9.2-10.6 Violated in 0 structures by 0.00 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 2.8-2.8 2.9=100 HA THR 99 - H GLU 90 far 0 68 0 - 7.2-8.0 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 2.1-2.9 2917=59, 1.8/2924=55...(22) HB3 GLU 90 + H GLU 90 OK 78 78 100 99 3.4-3.6 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 3 assignments used, quality = 1.00: * HB3 GLU 90 + H GLU 90 OK 99 100 100 99 3.4-3.6 2924=65, 1.8/2917=54...(21) HB2 GLU 90 + H GLU 90 OK 78 78 100 99 2.1-2.9 3.9=60, 1.8/2924=56...(22) QE MET 59 - H GLU 90 far 0 90 0 - 8.2-10.2 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 = 0.99: * HG2 GLU 90 + H GLU 90 OK 94 100 95 99 1.9-3.9 2932/2.9=54, 2931=46...(19) HG3 GLU 90 + H GLU 90 OK 90 90 100 100 2.1-3.4 3.0/2924=44, 3.0/2917=42...(24) HG3 GLU 75 - H GLU 90 far 0 90 0 - 8.5-9.2 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 100 100 100 100 2.1-3.4 2938=45, 3.0/2924=43...(24) HG2 GLU 90 + H GLU 90 OK 85 90 95 99 1.9-3.9 2939/2.9=54, 3.0/2924=43...(19) 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 2.6-2.7 7048=100, 7067/7044=34...(20) H TRP 88 - H GLU 90 far 0 99 0 - 4.4-4.8 H LYS 86 - H GLU 90 far 0 71 0 - 8.3-8.6 H LEU 95 - H GLU 90 far 0 99 0 - 8.4-8.5 Violated in 0 structures by 0.00 A. Peak 7044 from nnoeabs.peaks (8.67, 7.75, 117.84 ppm; 4.39 A increased from 4.13 A): 1 out of 1 assignment used, quality = 1.00: * H THR 92 + H GLU 90 OK 100 100 100 100 4.2-4.4 7065=88, 7067/7048=83...(14) Violated in 1 structures by 0.00 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 3.2-3.3 2953/7055=50...(15) HA LYS 76 - H ILE 91 far 0 87 0 - 8.0-8.8 HG1 THR 74 - H ILE 91 far 0 100 0 - 9.6-10.4 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 4.4-4.6 3.5/7048=84...(11) HB THR 99 - H ILE 91 far 0 63 0 - 7.3-8.4 HA LEU 95 - H ILE 91 far 0 78 0 - 9.2-9.5 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 2.6-2.7 7043=82, 7044/7067=29...(21) 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 3.5-3.6 3.6=100 HA THR 99 - H ILE 91 far 0 68 0 - 7.6-8.7 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 2.4-3.4 2923=76, 1.8/2930=66...(18) HB3 GLU 90 + H ILE 91 OK 78 78 100 100 3.7-4.2 1.8/2923=65, 4.7=63...(16) 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 3.7-4.2 2930=81, 1.8/2923=68...(16) HB2 GLU 90 + H ILE 91 OK 78 78 100 100 2.4-3.4 1.8/2930=68, 4.7=67...(17) QE MET 59 - H ILE 91 far 0 90 0 - 7.3-9.2 HB3 GLU 75 - H ILE 91 far 0 60 0 - 9.6-10.3 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 3 assignments used, quality = 1.00: * HG2 GLU 90 + H ILE 91 OK 100 100 100 100 2.8-4.9 2932/3.6=78, 3.0/2930=70...(17) HG3 GLU 90 + H ILE 91 OK 90 90 100 100 2.8-4.7 3.0/2930=70, 3.0/2923=70...(18) HG3 GLU 75 - H ILE 91 far 0 90 0 - 7.1-7.8 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 2 assignments used, quality = 1.00: * HG3 GLU 90 + H ILE 91 OK 100 100 100 100 2.8-4.7 3.0/2930=65, 3.0/2923=65...(18) HG2 GLU 90 + H ILE 91 OK 81 90 90 100 2.8-4.9 2939/3.6=75, 3.0/2930=65...(17) 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 - 8.9-9.5 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 1 assignment used, quality = 1.00: * HB ILE 91 + H ILE 91 OK 100 100 100 100 2.7-2.9 2954=67, 2.1/2962=51...(26) Violated in 0 structures by 0.00 A. Peak 7056 from nnoeabs.peaks (0.93, 7.53, 120.51 ppm; 3.93 A increased from 3.50 A): 1 out of 2 assignments used, quality = 1.00: * QG2 ILE 91 + H ILE 91 OK 100 100 100 100 3.7-3.7 2962=100, 2.1/7055=85...(27) HB2 LEU 108 - H ILE 91 far 0 100 0 - 6.6-7.3 Violated in 0 structures by 0.00 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 1.8-1.9 2970=73, 1.8/7058=69...(26) HG3 LYS 93 - H ILE 91 far 0 97 0 - 7.6-7.9 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 3.4-3.5 2978=76, 1.8/7057=73...(27) Violated in 2 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 2.2-2.7 2986=100, 2.1/7057=69...(30) 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 2.7-2.8 7067=100, 7069/7055=43...(18) 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 4.2-4.4 3.2/7067=97, 7080/3.6=87...(12) H LEU 97 - H ILE 91 far 0 57 0 - 8.3-9.0 H VAL 82 - H ILE 91 far 0 97 0 - 8.5-8.8 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; 4.54 A increased from 4.04 A): 1 out of 2 assignments used, quality = 1.00: * HA TRP 88 + H THR 92 OK 100 100 100 100 3.9-4.4 7046/7067=77...(12) HA LEU 64 - H THR 92 far 0 100 0 - 9.0-9.6 Violated in 0 structures by 0.00 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 3.6-3.8 2857=91, 8947/7076=62...(11) HB THR 99 - H THR 92 far 0 63 0 - 5.5-6.8 HA LEU 95 - H THR 92 far 0 78 0 - 7.7-7.9 HA SER 100 - H THR 92 far 0 98 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 7065 from nnoeabs.peaks (7.75, 8.67, 113.41 ppm; 4.59 A increased from 4.32 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 90 + H THR 92 OK 100 100 100 100 4.2-4.4 7044=100, 7048/7067=87...(14) H SER 100 - H THR 92 far 0 63 0 - 8.3-9.9 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 4.3-4.8 3.6/7067=83, 7080/3.2=79...(15) HA THR 99 - H THR 92 far 0 68 0 - 5.5-6.7 Violated in 2 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 2.7-2.8 7060=95, 7055/7069=41...(18) H LEU 95 - H THR 92 far 0 99 0 - 5.1-5.2 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 - 7.4-8.1 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 2.3-2.6 2961=63, 2.1/7070=56...(23) HG2 MET 59 - H THR 92 far 0 100 0 - 7.8-10.1 HG3 MET 59 - H THR 92 far 0 100 0 - 8.0-9.6 Violated in 0 structures by 0.00 A. Peak 7070 from nnoeabs.peaks (0.93, 8.67, 113.41 ppm; 3.77 A increased from 3.54 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 91 + H THR 92 OK 100 100 100 100 3.6-3.8 2969=92, 2.1/7069=78...(21) HB2 LEU 108 - H THR 92 far 0 100 0 - 5.7-6.3 HB2 LEU 64 - H THR 92 far 0 99 0 - 8.3-10.0 Violated in 1 structures by 0.00 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 3.6-3.9 3.0/7069=75...(18) HG3 LYS 93 - H THR 92 far 0 97 0 - 7.2-7.4 Violated in 0 structures by 0.00 A. Peak 7072 from nnoeabs.peaks (1.05, 8.67, 113.41 ppm; 4.68 A increased from 3.94 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 91 + H THR 92 OK 100 100 100 100 4.6-4.8 1.8/7071=89, 3.0/7069=86...(17) Violated in 3 structures by 0.01 A. Peak 7073 from nnoeabs.peaks (0.32, 8.67, 113.41 ppm; 4.50 A increased from 4.23 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 91 + H THR 92 OK 100 100 100 100 4.3-4.4 2986/7067=81...(20) Violated in 0 structures by 0.00 A. Peak 7074 from nnoeabs.peaks (3.65, 8.67, 113.41 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 92 + H THR 92 OK 100 100 100 100 2.8-2.8 2.9=100 HA2 GLY 94 - H THR 92 far 0 92 0 - 6.9-7.0 Violated in 0 structures by 0.00 A. Peak 7075 from nnoeabs.peaks (4.24, 8.67, 113.41 ppm; 3.76 A increased from 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 3000=97, 2.1/7076=85...(17) HA LYS 93 - H THR 92 far 0 68 0 - 5.2-5.4 HB THR 99 - H THR 92 far 0 78 0 - 5.5-6.8 HA LEU 95 - H THR 92 far 0 63 0 - 7.7-7.9 Violated in 0 structures by 0.00 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 2.6-2.8 3005=96, 3006/2.9=50...(21) QD1 LEU 69 - H THR 92 far 0 96 0 - 4.2-4.6 HB2 LEU 72 - H THR 92 far 0 96 0 - 5.5-6.0 HG2 LYS 76 - H THR 92 far 0 97 0 - 7.6-8.4 HG LEU 64 - H THR 92 far 0 90 0 - 9.7-10.4 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 2.6-2.9 3.2=100 H LEU 97 - H THR 92 far 0 57 0 - 5.9-6.5 HD22 ASN 96 - H THR 92 far 0 83 0 - 9.9-10.6 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 4.0-4.4 10068=100, 7064/3.2=72...(9) HB THR 99 - H LYS 93 poor 16 63 25 - 4.0-5.8 HA LEU 95 - H LYS 93 far 0 78 0 - 7.0-7.1 HA SER 100 - H LYS 93 far 0 98 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 7080 from nnoeabs.peaks (4.08, 7.62, 120.75 ppm; 3.78 A increased from 3.56 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 90 + H LYS 93 OK 100 100 100 100 3.4-3.8 2914=82, 3033/7089=67...(11) HA THR 99 - H LYS 93 far 0 68 0 - 5.0-6.3 Violated in 0 structures by 0.00 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 4.2-4.4 7061=100, 7067/3.2=97...(12) H LEU 95 + H LYS 93 OK 99 99 100 100 4.1-4.2 7110/7096=95...(10) 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; 4.95 A increased from 4.40 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 91 + H LYS 93 OK 100 100 100 100 4.5-4.7 9001/7096=78...(13) HA LEU 108 - H LYS 93 far 0 83 0 - 9.9-10.2 Violated in 0 structures by 0.00 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 2.6-2.9 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 - 5.3-5.4 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 3.2-3.4 2.1/7086=46, 3004=45...(17) HA LYS 93 + H LYS 93 OK 68 68 100 100 2.8-2.8 2.9=100 HB THR 99 - H LYS 93 far 0 78 0 - 4.0-5.8 HA LEU 95 - H LYS 93 far 0 63 0 - 7.0-7.1 Violated in 0 structures by 0.00 A. Peak 7086 from nnoeabs.peaks (1.15, 7.62, 120.75 ppm; 4.07 A increased from 3.62 A): 1 out of 4 assignments used, quality = 1.00: * QG2 THR 92 + H LYS 93 OK 100 100 100 100 4.0-4.1 4.4=81, 7076/3.2=75...(18) QD1 LEU 69 - H LYS 93 far 0 96 0 - 5.9-6.3 HB2 LEU 72 - H LYS 93 far 0 96 0 - 6.5-7.1 HG2 LYS 76 - H LYS 93 far 0 97 0 - 8.7-9.6 Violated in 0 structures by 0.00 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 2.8-2.8 2.9=100 HB THR 92 + H LYS 93 OK 58 68 90 94 3.2-3.4 2.1/7086=38, 2.8/9010=29...(17) Violated in 0 structures by 0.00 A. Peak 7088 from nnoeabs.peaks (1.84, 7.62, 120.75 ppm; 3.13 A increased from 2.94 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 93 + H LYS 93 OK 100 100 100 100 2.9-3.1 3022=95, 1.8/7089=75...(38) HB3 MET 68 - H LYS 93 far 0 85 0 - 8.2-8.8 HG LEU 69 - H LYS 93 far 0 89 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 7089 from nnoeabs.peaks (1.89, 7.62, 120.75 ppm; 2.91 A): 1 out of 5 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=60...(37) HB3 ARG 89 - H LYS 93 far 0 98 0 - 4.9-6.4 QE MET 68 - H LYS 93 far 0 90 0 - 6.9-7.4 HB ILE 101 - H LYS 93 far 0 97 0 - 8.5-9.5 HB2 MET 59 - H LYS 93 far 0 63 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 7090 from nnoeabs.peaks (1.53, 7.62, 120.75 ppm; 3.42 A): 0 out of 3 assignments used, quality = 0.00: ! HG2 LYS 93 - H LYS 93 far 0 100 0 - 4.2-4.4 HG3 LYS 76 - H LYS 93 far 0 100 0 - 8.4-9.3 HD2 LYS 76 - H LYS 93 far 0 100 0 - 9.8-10.4 Violated in 20 structures by 0.82 A. Peak 7091 from nnoeabs.peaks (1.41, 7.62, 120.75 ppm; 3.68 A): 0 out of 2 assignments used, quality = 0.00: ! HG3 LYS 93 - H LYS 93 far 0 100 0 - 4.6-4.7 HG12 ILE 91 - H LYS 93 far 0 97 0 - 5.7-6.0 Violated in 20 structures by 0.79 A. Peak 7092 from nnoeabs.peaks (1.68, 7.62, 120.75 ppm; 4.58 A increased from 4.31 A): 2 out of 7 assignments used, quality = 1.00: * HD2 LYS 93 + H LYS 93 OK 100 100 100 100 3.4-4.5 3067=95, 3070/7089=86...(49) HD3 LYS 93 + H LYS 93 OK 62 65 95 100 3.8-4.9 3.4/7089=84, 3.4/7088=81...(49) HG2 ARG 89 - H LYS 93 far 10 96 10 - 4.5-7.4 HG LEU 97 - H LYS 93 far 0 99 0 - 4.9-5.3 HB3 LEU 95 - H LYS 93 far 0 71 0 - 6.2-6.3 HB2 LEU 95 - H LYS 93 far 0 96 0 - 7.2-7.4 HB2 MET 68 - H LYS 93 far 0 90 0 - 7.4-8.1 Violated in 0 structures by 0.00 A. Peak 7093 from nnoeabs.peaks (1.65, 7.62, 120.75 ppm; 4.61 A increased from 4.09 A): 2 out of 5 assignments used, quality = 0.98: * HD3 LYS 93 + H LYS 93 OK 95 100 95 100 3.8-4.9 3078=100, 3.4/7089=85...(49) HD2 LYS 93 + H LYS 93 OK 65 65 100 100 3.4-4.5 3.4/7089=85, 3.4/7088=82...(49) HG2 ARG 89 - H LYS 93 far 9 92 10 - 4.5-7.4 HB2 LEU 95 - H LYS 93 far 0 92 0 - 7.2-7.4 HB2 MET 68 - H LYS 93 far 0 97 0 - 7.4-8.1 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 2.7-2.9 7098=88, 7100/7088=41...(21) Violated in 0 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 2.7-2.9 3.2=99 H LEU 97 - H GLY 94 far 0 57 0 - 5.1-5.8 HD22 ASN 96 - H GLY 94 far 0 83 0 - 7.3-8.3 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 - 5.2-5.4 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 3 assignments used, quality = 1.00: * HB2 LYS 93 + H GLY 94 OK 100 100 100 100 2.5-2.8 3032=96, 1.8/3044=65...(26) HB3 MET 68 - H GLY 94 far 0 85 0 - 6.3-7.0 HG LEU 69 - H GLY 94 far 0 89 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 7101 from nnoeabs.peaks (1.89, 7.81, 108.31 ppm; 3.77 A increased from 3.55 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 93 + H GLY 94 OK 100 100 100 100 3.4-3.7 3044=100, 1.8/7100=83...(26) QE MET 68 - H GLY 94 far 0 90 0 - 4.6-5.1 HB3 ARG 89 - H GLY 94 far 0 98 0 - 7.4-8.8 HB3 LEU 69 - H GLY 94 far 0 93 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 7102 from nnoeabs.peaks (1.53, 7.81, 108.31 ppm; 4.90 A increased from 4.61 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 93 + H GLY 94 OK 100 100 100 100 4.5-4.8 3055=100, 2.9/7100=91...(23) HG3 LYS 76 - H GLY 94 far 0 100 0 - 8.1-8.9 HD2 LYS 76 - H GLY 94 far 0 100 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 7103 from nnoeabs.peaks (1.41, 7.81, 108.31 ppm; 4.89 A increased from 4.35 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 93 + H GLY 94 OK 100 100 100 100 4.7-4.8 2.9/7100=91, 2.9/3044=88...(24) HG12 ILE 91 - H GLY 94 far 0 97 0 - 6.2-6.4 Violated in 0 structures by 0.00 A. Peak 7104 from nnoeabs.peaks (1.68, 7.81, 108.31 ppm; 5.91 A increased from 4.73 A): 6 out of 8 assignments used, quality = 1.00: * HD2 LYS 93 + H GLY 94 OK 100 100 100 100 5.2-5.7 3069/7100=98...(23) HG LEU 97 + H GLY 94 OK 99 99 100 100 5.3-5.8 10140/7110=79...(10) HB2 LEU 95 + H GLY 94 OK 81 96 85 100 6.0-6.3 3.9/7110=96, 4.6/9044=77...(21) HB3 LEU 95 + H GLY 94 OK 71 71 100 100 5.6-5.8 3.9/7110=96, 4.6/9044=77...(19) HD3 LYS 93 + H GLY 94 OK 65 65 100 100 5.6-6.2 3.4/7100=97, 3.4/3044=96...(23) HB2 MET 68 + H GLY 94 OK 64 90 100 71 5.1-5.8 ~9054=26, 8430/8546=25...(5) HG2 ARG 89 - H GLY 94 far 0 96 0 - 6.6-9.7 HB VAL 71 - H GLY 94 far 0 96 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 7105 from nnoeabs.peaks (1.65, 7.81, 108.31 ppm; 5.70 A increased from 4.80 A): 3 out of 6 assignments used, quality = 0.98: * HD3 LYS 93 + H GLY 94 OK 80 100 80 100 5.6-6.2 3.4/7100=96, 3.4/3044=93...(23) HB2 MET 68 + H GLY 94 OK 69 97 100 71 5.1-5.8 8430/8546=27...(5) HD2 LYS 93 + H GLY 94 OK 65 65 100 100 5.2-5.7 3.4/7100=96, 3.4/3044=93...(23) HB2 LEU 95 - H GLY 94 far 0 92 0 - 6.0-6.3 HG2 ARG 89 - H GLY 94 far 0 92 0 - 6.6-9.7 HB VAL 71 - H GLY 94 far 0 92 0 - 7.9-8.7 Violated in 0 structures by 0.00 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 2.8-2.8 3.0=100 HA THR 92 - H GLY 94 far 0 92 0 - 4.2-4.5 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 2.6-2.8 7112=85, 3.5/7108=44...(14) H ILE 91 - H GLY 94 far 0 99 0 - 4.8-5.0 H TRP 88 - H GLY 94 far 0 100 0 - 9.6-9.9 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 2.6-2.8 7110=100, 7108/3.5=49...(14) H GLY 94 - H TRP 88 far 0 68 0 - 9.6-9.9 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 3.4-3.5 3.5=95, 7108/7110=60...(10) HA THR 92 + H LEU 95 OK 90 92 100 98 3.5-3.6 9067/7120=39, 9003=37...(18) HA ILE 83 - H TRP 88 far 0 34 0 - 4.6-5.7 HA ARG 109 - H TRP 88 far 0 41 0 - 8.0-8.9 HA THR 92 - H TRP 88 far 0 57 0 - 8.5-9.0 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 3.0-3.1 3.5=100 HA LYS 86 + H TRP 88 OK 32 42 100 76 2.9-3.3 3.6/7006=31...(10) HA PHE 106 - H TRP 88 far 0 68 0 - 8.0-8.8 HA LEU 29 - H LEU 95 far 0 92 0 - 8.9-9.8 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 - 4.9-5.0 HA ARG 89 - H TRP 88 far 0 46 0 - 5.2-5.4 HB THR 99 - H LEU 95 far 0 99 0 - 6.9-9.4 HA ARG 89 - H LEU 95 far 0 78 0 - 7.8-8.3 HB THR 99 - H TRP 88 far 0 66 0 - 8.5-9.9 HB THR 92 - H TRP 88 far 0 35 0 - 8.8-9.0 Violated in 0 structures by 0.00 A. Peak 7116 from nnoeabs.peaks (1.67, 7.54, 118.97 ppm; 3.79 A increased from 3.57 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LEU 95 + H LEU 95 OK 100 100 100 100 3.6-3.6 3.9=93, 3.0/7118=67...(19) HG LEU 97 + H LEU 95 OK 86 87 100 99 3.5-3.8 7125/7123=60...(18) HB2 MET 68 - H LEU 95 far 0 100 0 - 4.1-4.7 HG2 ARG 89 - H TRP 88 far 0 68 0 - 4.1-7.1 HD2 LYS 93 - H LEU 95 far 0 96 0 - 6.2-7.5 HD3 LYS 93 - H LEU 95 far 0 92 0 - 6.7-7.6 HB VAL 71 - H LEU 95 far 0 100 0 - 8.0-8.5 HG2 ARG 89 - H LEU 95 far 0 100 0 - 8.5-11.4 Violated in 0 structures by 0.00 A. Peak 7117 from nnoeabs.peaks (1.70, 7.54, 118.97 ppm; 3.43 A): 2 out of 9 assignments used, quality = 1.00: * HB3 LEU 95 + H LEU 95 OK 100 100 100 100 3.0-3.1 3.9=68, 3.0/7118=56...(20) HG LEU 97 + H LEU 95 OK 77 85 95 95 3.5-3.8 2.1/10137=42...(17) HG3 ARG 89 - H TRP 88 far 0 46 0 - 4.5-7.3 HD2 LYS 86 - H TRP 88 far 0 68 0 - 5.1-6.5 HB2 LYS 85 - H TRP 88 far 0 67 0 - 5.4-6.0 HD2 LYS 93 - H LEU 95 far 0 71 0 - 6.2-7.5 HB3 ARG 109 - H TRP 88 far 0 51 0 - 7.2-9.2 HG3 ARG 89 - H LEU 95 far 0 78 0 - 8.1-10.5 HB3 GLU 81 - H TRP 88 far 0 42 0 - 8.3-9.2 Violated in 0 structures by 0.00 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 1.8-1.9 2.1/7119=67, 3143=61...(18) HG LEU 72 - H LEU 95 far 0 68 0 - 4.8-5.2 HB ILE 83 - H TRP 88 far 0 66 0 - 7.4-8.5 HB3 MET 59 - H LEU 95 far 0 85 0 - 8.1-10.7 HG LEU 72 - H TRP 88 far 0 39 0 - 9.3-10.0 HB2 GLU 81 - H TRP 88 far 0 49 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 7119 from nnoeabs.peaks (0.78, 7.54, 118.97 ppm; 3.21 A): 1 out of 11 assignments used, quality = 1.00: * QD2 LEU 95 + H LEU 95 OK 100 100 100 100 2.5-2.7 3151=82, 2.1/7118=62...(20) QD2 LEU 72 - H LEU 95 far 0 90 0 - 4.5-4.9 QD1 LEU 72 - H LEU 95 far 0 83 0 - 5.8-6.1 QG2 VAL 73 - H TRP 88 far 0 46 0 - 5.9-6.9 QD1 LEU 79 - H TRP 88 far 0 67 0 - 6.7-7.7 QG2 VAL 73 - H LEU 95 far 0 78 0 - 7.6-7.9 QD1 LEU 72 - H TRP 88 far 0 49 0 - 8.1-8.8 QD2 LEU 95 - H TRP 88 far 0 68 0 - 9.2-9.7 QG1 VAL 80 - H TRP 88 far 0 51 0 - 9.4-10.3 QD1 ILE 136 - H TRP 88 far 0 48 0 - 9.6-10.5 QD2 LEU 72 - H TRP 88 far 0 56 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 7120 from nnoeabs.peaks (0.82, 7.54, 118.97 ppm; 3.65 A increased from 3.43 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 95 + H LEU 95 OK 100 100 100 100 3.6-3.6 3159=85, 2.1/7118=76...(21) QD1 LEU 95 - H TRP 88 far 0 68 0 - 8.6-9.2 QG1 VAL 80 - H TRP 88 far 0 49 0 - 9.4-10.3 Violated in 0 structures by 0.00 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 2.1-2.3 7123=100, 7149/9098=42...(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 = 0.99: * H LEU 95 + H ASN 96 OK 99 100 100 99 2.1-2.3 7121=81, 9098/7149=36...(18) H ILE 91 - H ASN 96 far 0 99 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 7124 from nnoeabs.peaks (4.27, 8.08, 116.13 ppm; 3.58 A increased from 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=100 HB THR 92 - H ASN 96 far 0 63 0 - 4.7-5.2 HB THR 99 - H ASN 96 far 0 99 0 - 6.3-8.9 HA ARG 89 - H ASN 96 far 0 78 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 7125 from nnoeabs.peaks (1.67, 8.08, 116.13 ppm; 3.64 A): 1 out of 7 assignments used, quality = 0.85: HG LEU 97 + H ASN 96 OK 85 87 100 98 3.0-3.7 3209/7149=44...(20) ! HB2 LEU 95 - H ASN 96 far 5 100 5 - 3.9-4.4 HD2 LYS 93 - H ASN 96 far 0 96 0 - 5.5-7.6 HB2 MET 68 - H ASN 96 far 0 100 0 - 5.7-6.4 HD3 LYS 93 - H ASN 96 far 0 92 0 - 5.9-6.9 HG2 ARG 89 - H ASN 96 far 0 100 0 - 8.7-11.8 HB VAL 71 - H ASN 96 far 0 100 0 - 9.7-10.5 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 4 assignments used, quality = 1.00: * HB3 LEU 95 + H ASN 96 OK 99 100 100 99 2.5-3.3 4.6=58, 3.9/7123=57...(16) HG LEU 97 + H ASN 96 OK 84 85 100 99 3.0-3.7 3209/7149=46...(20) HD2 LYS 93 - H ASN 96 far 0 71 0 - 5.5-7.6 HG3 ARG 89 - H ASN 96 far 0 78 0 - 8.3-10.8 Violated in 0 structures by 0.00 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 3.1-3.5 7118/7123=76...(12) HG LEU 72 - H ASN 96 far 0 68 0 - 6.7-7.1 HB3 MET 59 - H ASN 96 far 0 85 0 - 7.7-10.5 Violated in 0 structures by 0.00 A. Peak 7128 from nnoeabs.peaks (0.78, 8.08, 116.13 ppm; 4.25 A increased from 3.78 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 95 + H ASN 96 OK 100 100 100 100 4.2-4.3 7119/7123=80...(17) QD2 LEU 72 - H ASN 96 far 0 90 0 - 5.9-6.5 QD1 LEU 72 - H ASN 96 far 0 83 0 - 7.2-7.7 QG2 VAL 73 - H ASN 96 far 0 78 0 - 9.2-9.6 Violated in 1 structures by 0.00 A. Peak 7129 from nnoeabs.peaks (0.82, 8.08, 116.13 ppm; 4.73 A increased from 3.99 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 95 + H ASN 96 OK 100 100 100 100 3.9-4.5 2.1/7127=87...(16) Violated in 0 structures by 0.00 A. Peak 7130 from nnoeabs.peaks (4.38, 8.08, 116.13 ppm; 2.55 A): 1 out of 3 assignments used, quality = 0.97: * HA ASN 96 + H ASN 96 OK 97 100 100 97 2.4-2.6 3167=79, 7150/7149=32...(11) HA ASP 65 - H ASN 96 far 0 78 0 - 8.3-9.0 HA ASP 30 - H ASN 96 far 0 96 0 - 8.9-10.7 Violated in 1 structures by 0.00 A. Peak 7131 from nnoeabs.peaks (2.74, 8.08, 116.13 ppm; 3.50 A increased from 3.11 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 96 + H ASN 96 OK 100 100 100 100 3.4-3.8 3174=99, 3175/7130=74...(11) Violated in 1 structures by 0.01 A. Peak 7132 from nnoeabs.peaks (3.11, 8.08, 116.13 ppm; 3.77 A increased from 3.18 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 96 + H ASN 96 OK 100 100 100 100 3.4-3.8 3181=88, 1.8/7131=81...(15) Violated in 0 structures by 0.00 A. Peak 7134 from nnoeabs.peaks (7.60, 8.08, 116.13 ppm; 4.22 A increased from 3.75 A): 1 out of 2 assignments used, quality = 0.94: * HD22 ASN 96 + H ASN 96 OK 94 100 95 99 4.1-4.7 7145/7131=74, 10124=71...(4) H LYS 93 - H ASN 96 far 0 83 0 - 4.6-4.9 Violated in 1 structures by 0.02 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 1.8-2.2 7149=100, 7150/7130=52...(15) H LYS 93 - H ASN 96 far 0 57 0 - 4.6-4.9 H LEU 66 - H ASN 96 far 0 95 0 - 9.9-10.6 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 2 assignments used, quality = 1.00: * HA ASN 96 + HD21 ASN 96 OK 100 100 100 100 3.4-3.8 4.4=100 HA ASP 30 - HD21 ASN 96 far 0 96 0 - 9.2-12.0 Violated in 0 structures by 0.00 A. Peak 7139 from nnoeabs.peaks (2.74, 6.80, 113.11 ppm; 3.80 A increased from 3.20 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 96 + HD21 ASN 96 OK 100 100 100 100 3.6-3.7 3.5=100 Violated in 0 structures by 0.00 A. Peak 7140 from nnoeabs.peaks (3.11, 6.80, 113.11 ppm; 3.25 A): 0 out of 1 assignment used, quality = 0.00: ! HB3 ASN 96 - HD21 ASN 96 far 0 100 0 - 4.1-4.1 Violated in 20 structures by 0.84 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 - 9.1-9.8 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 2 assignments used, quality = 1.00: * HA ASN 96 + HD22 ASN 96 OK 100 100 100 100 1.8-2.2 3172=100, 3175/7145=85 HA ASP 30 - HD22 ASN 96 far 0 96 0 - 8.7-11.2 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 = 0.93: * HB2 ASN 96 + HD22 ASN 96 OK 93 100 100 93 2.6-2.8 3179=86, 3175/3172=31 Violated in 0 structures by 0.00 A. Peak 7146 from nnoeabs.peaks (3.11, 7.60, 113.11 ppm; 3.59 A increased from 3.02 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 96 + HD22 ASN 96 OK 100 100 100 100 3.5-3.6 3.5=100 Violated in 0 structures by 0.00 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 1.8-2.2 7135=93, 7130/7150=50...(15) Violated in 0 structures by 0.00 A. Peak 7150 from nnoeabs.peaks (4.38, 7.65, 117.93 ppm; 3.14 A increased from 2.96 A): 1 out of 2 assignments used, quality = 0.99: * HA ASN 96 + H LEU 97 OK 99 100 100 99 3.1-3.4 3173=84, 7130/7149=60...(10) HA ASP 65 - H LEU 97 far 0 78 0 - 8.4-9.2 Violated in 3 structures by 0.01 A. Peak 7151 from nnoeabs.peaks (2.74, 7.65, 117.93 ppm; 4.46 A increased from 3.96 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 96 + H LEU 97 OK 100 100 100 100 4.4-4.5 1.8/7152=89, 4.7=88...(7) Violated in 0 structures by 0.00 A. Peak 7152 from nnoeabs.peaks (3.11, 7.65, 117.93 ppm; 3.96 A increased from 3.73 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 96 + H LEU 97 OK 100 100 100 100 3.4-3.9 3187=96, 3.0/7150=73...(11) Violated in 0 structures by 0.00 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 - 5.4-5.9 HA MET 59 - H LEU 97 far 0 99 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 7156 from nnoeabs.peaks (1.60, 7.65, 117.93 ppm; 3.74 A increased from 2.99 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 97 + H LEU 97 OK 100 100 100 100 3.5-3.6 3195=100, 1.8/7157=85...(17) HG LEU 108 - H LEU 97 far 0 100 0 - 8.1-8.8 HB3 LEU 64 - H LEU 97 far 0 97 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 7157 from nnoeabs.peaks (1.26, 7.65, 117.93 ppm; 3.27 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 97 + H LEU 97 OK 100 100 100 100 2.7-2.9 3202=62, 1.8/3195=57...(18) QG2 THR 99 - H LEU 97 far 0 100 0 - 6.1-7.6 QB ALA 104 - H LEU 97 far 0 73 0 - 6.6-7.3 HG12 ILE 101 - H LEU 97 far 0 68 0 - 7.7-8.3 HG2 LYS 61 - H LEU 97 far 0 99 0 - 9.7-13.2 HG3 LYS 61 - H LEU 97 far 0 100 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 7158 from nnoeabs.peaks (1.68, 7.65, 117.93 ppm; 2.89 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 97 + H LEU 97 OK 99 100 100 99 1.9-2.3 2.1/7159=49, 3209=46...(20) HB3 LEU 95 + H LEU 97 OK 68 85 100 81 2.6-3.2 3.9/9098=26, 4.6/7149=23...(13) HB2 LEU 95 - H LEU 97 far 0 87 0 - 4.4-4.8 HD2 LYS 93 - H LEU 97 far 0 99 0 - 5.5-8.3 HB2 MET 68 - H LEU 97 far 0 78 0 - 7.1-7.6 HG2 ARG 89 - H LEU 97 far 0 87 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 7159 from nnoeabs.peaks (0.85, 7.65, 117.93 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 97 + H LEU 97 OK 100 100 100 100 2.1-2.6 3216=88, 3217/2.9=64...(19) QD1 LEU 64 - H LEU 97 far 0 95 0 - 5.6-6.3 Violated in 0 structures by 0.00 A. Peak 7160 from nnoeabs.peaks (0.88, 7.65, 117.93 ppm; 3.96 A increased from 3.34 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 97 + H LEU 97 OK 100 100 100 100 3.6-3.8 3223=100, 2.1/3216=82...(20) QD1 ILE 101 - H LEU 97 far 0 100 0 - 4.7-5.2 QD1 LEU 64 - H LEU 97 far 0 81 0 - 5.6-6.3 QG2 ILE 101 - H LEU 97 far 0 100 0 - 7.6-8.7 QG1 VAL 63 - H LEU 97 far 0 68 0 - 8.2-9.2 Violated in 0 structures by 0.00 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; 3.39 A increased from 3.02 A): 1 out of 4 assignments used, quality = 0.99: * HA PRO 98 + H THR 99 OK 99 100 100 99 2.1-3.3 3257=95, 2.3/3265=51...(8) HA LEU 97 - H THR 99 far 0 100 0 - 3.8-5.9 HA HIS 14 - H THR 18 far 0 44 0 - 6.6-10.5 HA MET 59 - H THR 99 far 0 95 0 - 8.7-11.4 Violated in 0 structures by 0.00 A. Peak 7163 from nnoeabs.peaks (2.35, 8.31, 113.66 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 98 + H THR 99 OK 100 100 100 100 3.6-4.0 3265=100, 2.3/7162=81...(9) Violated in 0 structures by 0.00 A. Peak 7164 from nnoeabs.peaks (1.95, 8.31, 113.66 ppm; 4.50 A increased from 4.24 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 98 + H THR 99 OK 100 100 100 100 4.1-4.5 4.2=100 HB2 ARG 89 - H THR 99 far 0 87 0 - 6.7-8.8 HB ILE 56 - H THR 18 far 0 87 0 - 8.1-14.2 HB2 GLN 62 - H THR 99 far 0 71 0 - 8.3-12.2 HG3 PRO 12 - H THR 18 far 0 49 0 - 10.0-13.2 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 3 assignments used, quality = 1.00: * HG2 PRO 98 + H THR 99 OK 100 100 100 100 3.2-5.0 2.3/3265=100...(5) HG3 PRO 98 + H THR 99 OK 96 96 100 100 4.5-5.8 2.3/3265=100...(5) HB3 GLN 62 - H THR 99 far 0 76 0 - 9.7-12.8 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 3 assignments used, quality = 1.00: * HG3 PRO 98 + H THR 99 OK 100 100 100 100 4.5-5.8 2.3/3265=100...(5) HG2 PRO 98 + H THR 99 OK 96 96 100 100 3.2-5.0 2.3/3265=100...(5) HB3 GLN 62 - H THR 99 far 0 97 0 - 9.7-12.8 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 2.3-2.8 3.0=100 HA GLU 90 - H THR 99 far 0 68 0 - 7.9-9.1 Violated in 0 structures by 0.00 A. Peak 7170 from nnoeabs.peaks (4.27, 8.31, 113.66 ppm; 4.15 A): 2 out of 5 assignments used, quality = 1.00: * HB THR 99 + H THR 99 OK 100 100 100 100 2.5-3.0 3.8=100 HA THR 18 + H THR 18 OK 58 58 100 100 2.3-2.9 3.0=100 HB THR 92 - H THR 99 poor 20 78 25 - 3.1-4.9 HA ARG 89 - H THR 99 far 0 63 0 - 5.7-6.4 HA LEU 95 - H THR 99 far 0 99 0 - 9.2-11.1 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 8 assignments used, quality = 1.00: * QG2 THR 99 + H THR 99 OK 100 100 100 100 2.1-3.4 3300=100, 2.1/3295=59...(9) HB3 LEU 97 - H THR 99 lone 2 100 25 7 2.4-5.6 10105/11281=5, 9106/3.8=2 QB ALA 104 - H THR 99 far 0 78 0 - 4.5-5.5 HG12 ILE 101 - H THR 99 far 0 63 0 - 5.6-7.2 HG12 ILE 58 - H THR 18 far 0 53 0 - 7.4-13.0 HG2 LYS 61 - H THR 99 far 0 99 0 - 9.6-13.6 QG2 THR 102 - H THR 99 far 0 98 0 - 9.7-10.5 HG3 LYS 61 - H THR 99 far 0 100 0 - 9.8-13.9 Violated in 0 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 1 assignment used, quality = 1.00: * HA THR 99 + H SER 100 OK 100 100 100 100 2.9-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 7176 from nnoeabs.peaks (4.27, 7.73, 114.05 ppm; 4.73 A increased from 3.98 A): 1 out of 3 assignments used, quality = 1.00: * HB THR 99 + H SER 100 OK 100 100 100 100 4.1-4.6 4.4=100 HB THR 92 - H SER 100 far 0 78 0 - 5.3-6.9 HA ARG 89 - H SER 100 far 0 63 0 - 6.7-8.0 Violated in 0 structures by 0.00 A. Peak 7177 from nnoeabs.peaks (1.26, 7.73, 114.05 ppm; 4.55 A): 1 out of 7 assignments used, quality = 1.00: * QG2 THR 99 + H SER 100 OK 100 100 100 100 2.3-3.5 4.0=100 QB ALA 104 - H SER 100 poor 20 78 25 - 4.0-5.3 HB3 LEU 97 - H SER 100 far 0 100 0 - 4.9-7.0 HG12 ILE 101 - H SER 100 far 0 63 0 - 4.9-6.3 QG2 THR 102 - H SER 100 far 0 98 0 - 8.2-8.9 HG3 LYS 61 - H SER 100 far 0 100 0 - 9.3-13.5 HG2 LYS 61 - H SER 100 far 0 99 0 - 9.5-12.4 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 - 6.7-8.0 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 2.4-3.8 4.1=90, 1.8/3315=77...(9) HA ALA 104 - H SER 100 far 0 98 0 - 6.6-8.4 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 2 assignments used, quality = 1.00: * HB3 SER 100 + H SER 100 OK 100 100 100 100 2.6-3.4 3315=100, 3308/2.9=85...(5) HB THR 107 - H SER 100 far 0 100 0 - 9.1-10.9 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 1.8-2.6 7183=81, 7184/2.9=78...(12) 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 1.8-2.6 7181=100, 2.9/7184=85...(12) H GLN 62 - H ILE 101 far 0 100 0 - 9.6-10.3 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 = 0.98: * HA SER 100 + H ILE 101 OK 98 100 100 98 3.3-3.4 3.6=86, 2.9/7181=39...(8) HA ARG 89 - H ILE 101 far 0 98 0 - 7.1-7.8 Violated in 1 structures by 0.00 A. Peak 7185 from nnoeabs.peaks (3.83, 7.43, 121.94 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.99: * HB2 SER 100 + H ILE 101 OK 99 100 100 99 3.2-4.5 4.5=99 HA ALA 104 - H ILE 101 far 0 98 0 - 5.1-6.1 Violated in 2 structures by 0.01 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 3.9-4.5 4.5=99 HB THR 107 - H ILE 101 far 0 100 0 - 7.6-8.6 HB2 SER 103 - H ILE 101 far 0 100 0 - 8.7-9.8 Violated in 1 structures by 0.00 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 2.7-2.8 3.0=100 HA THR 102 - H ILE 101 far 0 100 0 - 5.7-5.9 HB THR 102 - H ILE 101 far 0 83 0 - 6.7-7.1 HA LYS 93 - H ILE 101 far 0 100 0 - 8.7-9.2 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 2.3-2.6 3328=68, 2.1/3336=46...(25) HB2 MET 59 - H ILE 101 far 0 87 0 - 6.2-9.4 HB3 ARG 89 - H ILE 101 far 0 100 0 - 8.2-8.7 HB3 LYS 93 - H ILE 101 far 0 97 0 - 9.3-9.9 HB2 GLN 62 - H ILE 101 far 0 71 0 - 9.3-11.5 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 3.7-3.8 3336=89, 2.1/7188=81...(20) QD1 ILE 101 + H ILE 101 OK 100 100 100 100 1.9-3.3 3360=82, 2.1/7191=74...(29) QD1 LEU 97 - H ILE 101 far 0 100 0 - 5.1-6.7 QD1 LEU 64 - H ILE 101 far 0 76 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 7190 from nnoeabs.peaks (1.23, 7.43, 121.94 ppm; 4.07 A increased from 3.62 A): 2 out of 5 assignments used, quality = 1.00: * HG12 ILE 101 + H ILE 101 OK 100 100 100 100 3.7-4.1 3344=100, 1.8/7191=91...(22) QG2 THR 99 + H ILE 101 OK 45 63 75 96 4.2-4.9 3.2/10175=56...(7) HB3 LEU 97 - H ILE 101 far 0 68 0 - 5.3-6.4 QG2 THR 107 - H ILE 101 far 0 97 0 - 7.6-8.5 HG3 LYS 61 - H ILE 101 far 0 63 0 - 8.8-12.5 Violated in 0 structures by 0.00 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 2.2-2.8 3352=86, 3.0/7188=58...(22) Violated in 0 structures by 0.00 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 1.9-3.3 3360=82, 2.1/7191=74...(29) QG2 ILE 101 + H ILE 101 OK 100 100 100 100 3.7-3.8 3336=89, 2.1/7188=81...(20) QD1 LEU 97 - H ILE 101 far 0 100 0 - 5.1-6.7 QD1 LEU 64 - H ILE 101 far 0 68 0 - 8.9-10.7 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 2.2-2.2 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 2.5-2.8 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 2 assignments used, quality = 1.00: * HB ILE 101 + H THR 102 OK 100 100 100 100 4.0-4.3 4.3=100 HB2 MET 59 - H THR 102 far 4 87 5 - 6.7-10.1 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 2.1-2.5 4.1=100 QD1 ILE 101 + H THR 102 OK 100 100 100 100 4.9-5.2 3.1/3343=89, 3362/4.3=88...(13) QD1 LEU 97 - H THR 102 far 0 100 0 - 7.6-8.3 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 3.9-5.0 3340/3343=100...(8) QG2 THR 107 + H THR 102 OK 31 97 45 72 6.6-7.6 9245/3343=72 QG2 THR 99 - H THR 102 far 0 63 0 - 7.9-8.5 HG3 LYS 61 - H THR 102 far 0 63 0 - 8.0-12.4 HB3 LEU 97 - H THR 102 far 0 68 0 - 9.1-9.9 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 4.9-5.2 3.1/3343=89, 3362/4.3=88...(13) QG2 ILE 101 + H THR 102 OK 100 100 100 100 2.1-2.5 4.1=100 QD1 LEU 97 - H THR 102 far 0 100 0 - 7.6-8.3 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 2.2-2.2 3.6=100 HB THR 102 + H THR 102 OK 87 87 100 100 2.5-2.8 3.9=100 HB THR 92 - H THR 102 far 0 60 0 - 9.7-10.2 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 2.5-2.8 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 2.2-2.2 3.6=100 HB THR 92 - H THR 102 far 0 97 0 - 9.7-10.2 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 2.2-3.8 4.0=100 QB ALA 104 + H THR 102 OK 27 95 30 96 4.4-4.8 10127/4.3=58...(8) QG2 THR 99 - H THR 102 far 0 98 0 - 7.9-8.5 HG3 LYS 61 - H THR 102 far 0 98 0 - 8.0-12.4 HG2 LYS 61 - H THR 102 far 0 100 0 - 8.8-11.2 HB3 LEU 97 - H THR 102 far 0 97 0 - 9.1-9.9 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 5 assignments used, quality = 1.00: * HA THR 102 + H SER 103 OK 100 100 100 100 2.1-3.6 3.6=100 HA ILE 101 + H SER 103 OK 90 100 100 90 4.5-5.9 3.2/10188=61...(6) HB THR 102 + H SER 103 OK 87 87 100 100 1.9-4.5 4.6=100 HA PHE 43 - H LEU 116 far 0 41 0 - 8.0-9.1 HA PHE 67 - H LEU 116 far 0 36 0 - 8.6-9.2 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 3 assignments used, quality = 1.00: * HB THR 102 + H SER 103 OK 100 100 100 100 1.9-4.5 4.6=100 HA THR 102 + H SER 103 OK 87 87 100 100 2.1-3.6 3.6=100 HA ILE 101 + H SER 103 OK 73 83 100 89 4.5-5.9 3.2/10188=61...(6) 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 4 assignments used, quality = 1.00: * QG2 THR 102 + H SER 103 OK 100 100 100 100 2.4-3.9 4.2=100 QB ALA 104 + H SER 103 OK 88 95 100 93 4.2-4.6 9205/3.0=82...(6) QG2 THR 99 - H SER 103 far 0 98 0 - 7.6-10.2 HB3 LEU 97 - H SER 103 far 0 97 0 - 10.0-11.0 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 1 assignment used, quality = 1.00: * HA SER 103 + H SER 103 OK 100 100 100 100 2.3-2.9 3.0=100 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 3.6-4.0 4.1=100 HB THR 107 + H SER 103 OK 85 100 100 85 5.3-7.0 9243/10188=54...(4) HA MET 113 + H LEU 116 OK 45 45 100 100 4.2-5.0 3.6/9312=97, 9387/4.5=88...(9) HA LYS 114 + H LEU 116 OK 45 45 100 100 5.4-5.7 3.0/9312=100...(7) HB3 SER 100 - H SER 103 far 0 100 0 - 7.7-10.1 HA LEU 69 - H LEU 116 far 0 44 0 - 8.8-9.1 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 5 assignments used, quality = 1.00: * HB3 SER 103 + H SER 103 OK 100 100 100 100 2.7-3.8 4.1=100 HA ALA 60 - H SER 103 far 0 99 0 - 7.7-10.5 HA PHE 106 - H SER 103 far 0 100 0 - 7.9-8.1 HA2 GLY 143 - H SER 103 far 0 60 0 - 9.2-17.4 HA3 GLY 143 - H SER 103 far 0 97 0 - 9.2-17.6 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 2.5-2.9 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 4.3-4.6 4.6=100 HB THR 107 + H ALA 104 OK 100 100 100 100 4.8-5.0 3403/2.8=90, 9203/2.9=78...(7) HB3 SER 100 - H ALA 104 far 0 100 0 - 8.0-9.1 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 4 assignments used, quality = 1.00: * HB3 SER 103 + H ALA 104 OK 100 100 100 100 4.1-4.7 4.6=100 HA PHE 106 - H ALA 104 far 0 100 0 - 6.6-7.0 HA ALA 60 - H ALA 104 far 0 99 0 - 8.5-9.4 HA3 GLY 143 - H ALA 104 far 0 97 0 - 9.8-17.0 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 - 7.5-8.5 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 2.0-2.1 2.9=100 QG2 THR 102 - H ALA 104 far 0 95 0 - 4.5-5.2 QG2 THR 99 - H ALA 104 far 0 78 0 - 6.7-8.3 HB3 LEU 97 - H ALA 104 far 0 73 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 7222 from nnoeabs.peaks (8.25, 8.00, 124.10 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 105 + H ALA 104 OK 100 100 100 100 2.8-3.1 7225=100, 7227/2.9=77...(12) H THR 102 - H ALA 104 far 0 97 0 - 4.4-4.9 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 1 assignment used, quality = 1.00: * H ALA 104 + H ALA 105 OK 100 100 100 100 2.8-3.1 7222=100, 2.9/7227=77...(13) 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 - 9.3-10.0 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 2.0-2.3 3407=80, 9222/7229=39...(15) QG2 THR 102 - H ALA 105 far 0 95 0 - 6.6-7.4 QG2 THR 99 - H ALA 105 far 0 78 0 - 6.9-8.4 HB3 LEU 97 - H ALA 105 far 0 73 0 - 7.7-8.8 HG12 ILE 83 - H ALA 105 far 0 73 0 - 8.8-10.0 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 2 assignments used, quality = 1.00: * HA ALA 105 + H ALA 105 OK 100 100 100 100 2.7-2.8 2.9=100 HB3 PHE 106 - H ALA 105 far 0 93 0 - 5.0-5.4 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 = 0.93: * QB ALA 105 + H ALA 105 OK 93 100 100 93 2.0-2.2 3415=73, 7237/7235=32...(9) 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 2.7-2.9 7235=100, 7237/7229=66...(18) Violated in 0 structures by 0.00 A. Peak 7231 from nnoeabs.peaks (8.15, 8.25, 118.38 ppm; 4.22 A increased from 3.75 A): 1 out of 1 assignment used, quality = 1.00: * H THR 107 + H ALA 105 OK 100 100 100 100 4.0-4.2 7248=90, 7244/7235=77...(16) Violated in 2 structures by 0.00 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; 4.65 A increased from 4.37 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 104 + H PHE 106 OK 100 100 100 100 4.3-4.6 3.6/7235=79, 2.1/9226=76...(8) HA THR 110 - H PHE 106 far 0 65 0 - 8.7-9.3 Violated in 0 structures by 0.00 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 2.7-2.9 7230=99, 7229/7237=66...(18) H THR 102 - H PHE 106 far 0 97 0 - 8.2-8.7 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 3 assignments used, quality = 1.00: * HA ALA 105 + H PHE 106 OK 95 100 95 100 3.5-3.6 3.6=76, 2.1/7237=74...(17) HB3 PHE 106 + H PHE 106 OK 93 93 100 99 2.5-2.8 1.8/7239=78, 3438=76...(9) HD2 ARG 109 - H PHE 106 far 0 100 0 - 8.9-9.4 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 = 0.98: * QB ALA 105 + H PHE 106 OK 98 100 100 98 2.5-2.8 3418=71, 7229/7235=43...(16) 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 0 100 0 - 4.5-5.3 HA3 GLY 143 - H PHE 106 far 0 93 0 - 7.5-15.3 HA LYS 86 - H PHE 106 far 0 68 0 - 7.8-8.4 HA2 GLY 143 - H PHE 106 far 0 71 0 - 8.7-15.1 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 2.3-2.6 1.8/7240=62, 4.0=40...(12) Violated in 0 structures by 0.00 A. Peak 7240 from nnoeabs.peaks (3.12, 7.70, 117.43 ppm; 3.17 A): 1 out of 3 assignments used, quality = 0.99: * HB3 PHE 106 + H PHE 106 OK 99 100 100 99 2.5-2.8 3438=78, 1.8/7239=75...(9) HA ALA 105 - H PHE 106 far 0 93 0 - 3.5-3.6 HD2 ARG 109 - H PHE 106 far 0 97 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 7241 from nnoeabs.peaks (7.14, 7.70, 117.43 ppm; 4.30 A increased from 4.04 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 106 + H PHE 106 OK 100 100 100 100 4.1-4.2 2.5/7239=92, 2.5/7240=89...(11) Violated in 0 structures by 0.00 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 2.5-2.6 7250=83, 7252/7239=36...(16) 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 3.3-3.5 3402=58, 3403/3454=56...(15) HA THR 110 - H THR 107 far 0 65 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 7248 from nnoeabs.peaks (8.25, 8.15, 118.33 ppm; 4.38 A increased from 4.12 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 105 + H THR 107 OK 100 100 100 100 4.0-4.2 7231=100, 7235/7244=80...(16) H THR 102 - H THR 107 far 0 97 0 - 7.8-8.1 Violated in 0 structures by 0.00 A. Peak 7249 from nnoeabs.peaks (3.11, 8.15, 118.33 ppm; 4.49 A): 2 out of 3 assignments used, quality = 1.00: * HA ALA 105 + H THR 107 OK 100 100 100 100 4.1-4.6 3.6/7244=78, 2.9/7231=70...(14) HB3 PHE 106 + H THR 107 OK 93 93 100 100 2.6-2.9 4.6=93, 1.8/7252=91...(14) HD2 ARG 109 - H THR 107 far 0 100 0 - 8.3-9.2 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 2.5-2.6 7244=100, 7239/7252=42...(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 3.5-3.5 3.6=100 HB3 SER 103 + H THR 107 OK 46 100 50 93 3.5-5.3 10145/7253=49...(7) HA3 GLY 143 - H THR 107 far 0 93 0 - 9.1-17.2 HA LYS 86 - H THR 107 far 0 68 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 7252 from nnoeabs.peaks (2.95, 8.15, 118.33 ppm; 3.86 A increased from 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 106 + H THR 107 OK 100 100 100 100 3.6-3.9 3437=98, 7239/7244=72...(14) Violated in 2 structures by 0.00 A. Peak 7253 from nnoeabs.peaks (3.12, 8.15, 118.33 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 106 + H THR 107 OK 100 100 100 100 2.6-2.9 3445=100, 1.8/7252=80...(14) HA ALA 105 - H THR 107 far 9 93 10 - 4.1-4.6 HD2 ARG 109 - H THR 107 far 0 97 0 - 8.3-9.2 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 3.8-4.2 2.5/7252=84, 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 2 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 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 = 0.99: * HB THR 107 + H THR 107 OK 98 100 100 98 2.4-2.5 3454=72, 2.1/7259=47...(15) HB2 SER 103 + H THR 107 OK 31 100 40 77 3.1-4.2 10217/7244=38...(7) Violated in 0 structures by 0.00 A. Peak 7259 from nnoeabs.peaks (1.22, 8.15, 118.33 ppm; 3.96 A increased from 3.52 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 107 + H THR 107 OK 100 100 100 100 3.7-3.8 4.0=95, 2.1/3454=78...(10) HG12 ILE 101 - H THR 107 far 0 97 0 - 7.6-8.7 Violated in 0 structures by 0.00 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 2.6-2.8 3.2=100 H GLN 111 - H THR 107 far 0 87 0 - 5.9-6.2 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 3.7-4.0 7247/3.2=80...(8) HA3 GLY 50 - H LYS 48 far 0 47 0 - 5.6-7.0 HA THR 110 - H LEU 108 far 0 65 0 - 7.1-7.2 HD2 PRO 118 - H LYS 48 far 0 57 0 - 9.4-10.5 HA LEU 66 - H LEU 108 far 0 90 0 - 9.9-10.4 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 4 assignments used, quality = 1.00: * HA PHE 106 + H LEU 108 OK 100 100 100 100 4.5-4.9 7281/7284=95, ~7244=84...(11) 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 29 100 50 58 6.1-7.9 7251/3.2=31, ~7258=23...(5) HA LYS 86 - H LEU 108 far 0 68 0 - 9.3-9.9 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 2.6-2.8 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 3 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 - 9.7-10.1 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 2.4-2.6 3458=100, 3454/3.2=67...(13) HB2 SER 103 - H LEU 108 far 0 100 0 - 5.7-6.9 HA LEU 69 - H LEU 108 far 0 85 0 - 9.0-9.4 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 2.9-3.3 4.4=97, 2.1/3458=80...(13) HG12 ILE 101 - H LEU 108 far 0 97 0 - 7.6-8.8 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 3 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 HA ILE 91 - H LEU 108 far 0 83 0 - 9.7-10.1 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 3.6-3.6 3.6=100 QG2 ILE 91 - H LEU 108 far 0 100 0 - 6.5-6.9 HB2 LEU 64 - H LEU 108 far 0 97 0 - 6.9-7.5 QG1 VAL 53 - H LYS 48 far 0 41 0 - 9.1-9.6 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 2.5-2.7 3.6=100 QD1 LEU 69 - H LEU 108 far 0 83 0 - 5.4-5.7 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 1.9-2.2 2.1/3501=73, 2.1/3509=73...(17) HG3 LYS 48 + H LYS 48 OK 61 61 100 100 1.8-4.2 1183=91, 1.8/1172=83...(26) HG3 ARG 49 + H LYS 48 OK 54 61 95 94 3.4-6.7 6458/6453=62, 3493=45...(11) HG3 ARG 109 - H LEU 108 far 0 60 0 - 6.6-7.3 HB2 LEU 97 - H LEU 108 far 0 100 0 - 7.7-8.6 HB3 LEU 64 - H LEU 108 far 0 98 0 - 7.9-8.8 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 5 assignments used, quality = 1.00: * QD2 LEU 108 + H LEU 108 OK 100 100 100 100 3.4-3.7 3501=100, 3502/2.8=91...(15) QD1 LEU 108 + H LEU 108 OK 90 90 100 100 3.1-3.2 4.4=100 QG2 VAL 73 - H LEU 108 far 0 71 0 - 7.0-7.3 QD2 LEU 87 - H LEU 108 far 0 81 0 - 8.8-11.6 QD1 ILE 136 - H LEU 108 far 0 68 0 - 9.4-10.4 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 4 assignments used, quality = 1.00: * QD1 LEU 108 + H LEU 108 OK 100 100 100 100 3.1-3.2 4.4=100 QD2 LEU 108 + H LEU 108 OK 90 90 100 100 3.4-3.7 3501=85, 2.1/3509=83...(15) QG2 VAL 73 - H LEU 108 far 0 98 0 - 7.0-7.3 QD1 ILE 136 - H LEU 108 far 0 97 0 - 9.4-10.4 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 2.8-3.0 7284=100, 7287/3.6=69...(12) QD PHE 43 - H LYS 48 far 0 61 0 - 8.0-8.6 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): 1 out of 5 assignments used, quality = 1.00: * HA ALA 105 + H ARG 109 OK 100 100 100 100 4.0-4.3 2.1/10207=69...(13) HD2 ARG 109 - H ARG 109 far 5 100 5 - 5.0-5.9 HB3 PHE 106 - H ARG 109 far 0 93 0 - 5.8-6.0 HA LEU 79 - H ARG 109 far 0 92 0 - 7.6-8.0 HA VAL 80 - H ARG 109 far 0 68 0 - 9.2-9.8 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 3.7-4.0 3427=79, 3539/7293=52...(14) HB3 SER 103 - H ARG 109 far 0 100 0 - 7.8-9.5 HA LYS 86 - H ARG 109 far 0 68 0 - 8.1-8.5 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 4.1-4.4 3.2/7284=100...(9) H TYR 115 - H ARG 109 far 0 57 0 - 9.1-9.7 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 3.6-3.6 3.6=100 * HA THR 107 + H ARG 109 OK 97 100 100 97 4.5-4.7 3.6/7284=67...(7) HA ILE 136 - H ARG 109 far 0 100 0 - 8.1-9.3 HA ILE 91 - H ARG 109 far 0 97 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 7284 from nnoeabs.peaks (8.51, 7.34, 118.51 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 108 + H ARG 109 OK 100 100 100 100 2.8-3.0 7277=71, 3.6/7287=57...(12) H GLN 111 - H ARG 109 far 0 87 0 - 4.6-4.8 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 3.6-3.6 3.6=100 HA THR 107 + H ARG 109 OK 94 97 100 96 4.5-4.7 3.6/7284=65...(7) HA ILE 136 - H ARG 109 far 0 93 0 - 8.1-9.3 HA ILE 91 - H ARG 109 far 0 83 0 - 9.8-10.3 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 = 1.00: * HB2 LEU 108 + H ARG 109 OK 100 100 100 100 3.4-3.6 1.8/7287=80, 4.4=64...(8) QG2 ILE 91 - H ARG 109 far 0 100 0 - 6.2-6.7 HB2 LEU 64 - H ARG 109 far 0 97 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 7287 from nnoeabs.peaks (1.19, 7.34, 118.51 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.99: * HB3 LEU 108 + H ARG 109 OK 99 100 100 99 2.3-2.4 1.8/7286=66, 4.4=53...(11) QD1 LEU 69 - H ARG 109 far 0 83 0 - 5.9-6.2 Violated in 0 structures by 0.00 A. Peak 7288 from nnoeabs.peaks (1.61, 7.34, 118.51 ppm; 4.37 A increased from 4.11 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 108 + H ARG 109 OK 100 100 100 100 4.1-4.3 2.1/7290=78, 3.0/7287=76...(8) HG3 ARG 109 + H ARG 109 OK 60 60 100 100 4.2-4.6 4.3=100 HB2 LEU 79 - H ARG 109 far 0 96 0 - 8.3-8.7 HB2 LEU 87 - H ARG 109 far 0 99 0 - 9.6-12.1 HB3 LEU 64 - H ARG 109 far 0 98 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 7289 from nnoeabs.peaks (0.73, 7.34, 118.51 ppm; 4.33 A): 1 out of 6 assignments used, quality = 0.90: QD1 LEU 108 + H ARG 109 OK 90 90 100 100 3.8-4.0 3.2/7287=73, 3.2/7286=69...(12) ! QD2 LEU 108 - H ARG 109 far 0 100 0 - 4.7-4.8 QG2 VAL 73 - H ARG 109 far 0 71 0 - 5.9-6.2 QD1 ILE 136 - H ARG 109 far 0 68 0 - 7.0-8.0 QD2 LEU 87 - H ARG 109 far 0 81 0 - 7.6-10.8 QD1 LEU 87 - H ARG 109 far 0 78 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 7290 from nnoeabs.peaks (0.75, 7.34, 118.51 ppm; 4.13 A increased from 3.89 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 108 + H ARG 109 OK 100 100 100 100 3.8-4.0 3511/7286=70...(12) QD2 LEU 108 - H ARG 109 far 0 90 0 - 4.7-4.8 QG2 VAL 73 - H ARG 109 far 0 98 0 - 5.9-6.2 QD1 ILE 136 - H ARG 109 far 0 97 0 - 7.0-8.0 Violated in 0 structures by 0.00 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 6 assignments used, quality = 0.98: * HB2 ARG 109 + H ARG 109 OK 98 100 100 98 2.3-2.9 1.8/7293=70, 3530=68...(10) HB VAL 82 - H ARG 109 far 0 98 0 - 7.1-7.5 HD2 LYS 114 - H ARG 109 far 0 65 0 - 8.7-10.2 HB2 LEU 69 - H ARG 109 far 0 100 0 - 9.2-9.4 HG LEU 132 - H ARG 109 far 0 100 0 - 9.7-10.6 HG LEU 116 - H ARG 109 far 0 78 0 - 9.8-10.7 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 3 assignments used, quality = 0.99: * HB3 ARG 109 + H ARG 109 OK 99 100 100 99 2.2-2.7 1.8/7292=72, 4.0=63...(12) HD2 LYS 86 - H ARG 109 far 0 81 0 - 9.1-10.5 HG3 ARG 89 - H ARG 109 far 0 100 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 7294 from nnoeabs.peaks (1.56, 7.34, 118.51 ppm; 4.56 A increased from 4.05 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 109 + H ARG 109 OK 100 100 100 100 4.3-4.4 4.3=100 HG3 ARG 109 + H ARG 109 OK 90 90 100 100 4.2-4.6 4.3=100 HB3 LEU 79 - H ARG 109 far 0 95 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 7295 from nnoeabs.peaks (1.58, 7.34, 118.51 ppm; 4.40 A increased from 4.14 A): 3 out of 5 assignments used, quality = 1.00: * HG3 ARG 109 + H ARG 109 OK 100 100 100 100 4.2-4.6 4.3=100 HG2 ARG 109 + H ARG 109 OK 90 90 100 100 4.3-4.4 4.3=100 HG LEU 108 + H ARG 109 OK 60 60 100 100 4.1-4.3 2.1/7290=79, 3.0/7287=77...(8) HB2 LEU 79 - H ARG 109 far 0 89 0 - 8.3-8.7 HB3 LEU 79 - H ARG 109 far 0 60 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 7296 from nnoeabs.peaks (3.11, 7.34, 118.51 ppm; 4.86 A): 1 out of 5 assignments used, quality = 1.00: HA ALA 105 + H ARG 109 OK 100 100 100 100 4.0-4.3 2.1/10207=69...(13) ! HD2 ARG 109 - H ARG 109 far 5 100 5 - 5.0-5.9 HB3 PHE 106 - H ARG 109 far 0 97 0 - 5.8-6.0 HA LEU 79 - H ARG 109 far 0 97 0 - 7.6-8.0 HA VAL 80 - H ARG 109 far 0 78 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 7297 from nnoeabs.peaks (3.30, 7.34, 118.51 ppm; 5.00 A increased from 4.44 A): 1 out of 2 assignments used, quality = 0.95: * HD3 ARG 109 + H ARG 109 OK 95 100 95 100 4.6-5.9 3.6/7292=85, 3.6/7293=84...(12) HB2 TRP 88 - H ARG 109 far 5 100 5 - 5.3-5.8 Violated in 1 structures by 0.04 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 2.9-3.0 7305=91, 7308/7293=44...(12) 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 97 100 100 97 4.6-4.8 3.4/7298=75...(8) H LEU 108 + H ARG 109 OK 87 87 100 100 2.8-3.0 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 4.0-4.8 7281/7298=78...(8) HB3 SER 103 - H THR 110 far 0 100 0 - 7.7-9.7 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 3.6-3.9 3451=100, 3593/7314=82...(10) HA LEU 108 + H THR 110 OK 95 97 100 98 4.3-4.9 3.6/7298=85...(6) HA ILE 136 - H THR 110 far 0 100 0 - 7.9-9.0 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 = 0.98: H GLN 111 + H THR 110 OK 87 87 100 100 2.7-3.1 3.4=100 * H LEU 108 + H THR 110 OK 81 100 85 95 4.3-4.6 7284/7298=61...(12) 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 THR 107 + H THR 110 OK 97 97 100 100 3.6-3.9 3451=96, 3593/7314=74...(10) * HA LEU 108 + H THR 110 OK 97 100 100 97 4.3-4.9 3.6/7298=79...(6) HA ILE 136 - H THR 110 far 0 93 0 - 7.9-9.0 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 2.9-3.0 7298=100, 7293/7308=47...(12) 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 5 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 - 5.9-7.7 HG LEU 132 - H THR 110 far 0 100 0 - 8.9-9.7 HB VAL 82 - H THR 110 far 0 98 0 - 9.2-9.6 HG LEU 116 - H THR 110 far 0 78 0 - 9.5-10.6 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 2.4-3.8 1.8/7307=69...(10) HG3 ARG 140 - H THR 110 far 0 87 0 - 9.7-13.1 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 2.9-4.6 2.8/7308=85, 2.8/7307=82...(12) HG3 ARG 109 + H THR 110 OK 90 90 100 100 3.0-5.0 2.8/7308=85, 2.8/7307=82...(12) HB3 LEU 79 - H THR 110 far 0 95 0 - 9.6-10.0 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 3.0-5.0 2.8/7308=85, 2.8/7307=82...(12) HG2 ARG 109 + H THR 110 OK 90 90 100 100 2.9-4.6 2.8/7308=85, 2.8/7307=82...(12) HG LEU 108 - H THR 110 far 0 60 0 - 6.0-6.4 HB2 LEU 79 - H THR 110 far 0 89 0 - 8.9-9.3 HB3 LEU 79 - H THR 110 far 0 60 0 - 9.6-10.0 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 2 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 - 7.7-8.0 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 2.8-3.2 3594=80, 2.1/7315=57...(12) Violated in 0 structures by 0.00 A. Peak 7315 from nnoeabs.peaks (1.03, 7.82, 114.50 ppm; 3.72 A increased from 3.30 A): 1 out of 6 assignments used, quality = 1.00: * QG2 THR 110 + H THR 110 OK 100 100 100 100 3.4-3.7 3599=86, 2.1/7314=76...(10) QD2 LEU 69 - H THR 110 far 0 76 0 - 6.0-6.6 HG3 LYS 114 - H THR 110 far 0 78 0 - 6.5-7.7 HB2 LEU 116 - H THR 110 far 0 100 0 - 9.0-9.8 HG13 ILE 91 - H THR 110 far 0 89 0 - 9.6-10.2 QD2 LEU 116 - H THR 110 far 0 73 0 - 9.9-10.7 Violated in 2 structures by 0.00 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 2.7-3.1 3.4=100 H LEU 108 + H THR 110 OK 84 87 100 96 4.3-4.6 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 3.7-4.5 7354/3.6=73, 7356/3.0=66...(7) 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 3.6-4.0 3593/3598=96...(10) HA LEU 108 + H GLN 111 OK 97 97 100 100 3.6-4.2 7353/3.3=88, 3474/3.9=87...(15) 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 3.6-4.2 7353/3.3=94, 3474/3.9=91...(15) HA THR 107 + H GLN 111 OK 97 97 100 100 3.6-4.0 3593/3598=93...(10) 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 1 assignment used, quality = 1.00: * H THR 110 + H GLN 111 OK 100 100 100 100 2.7-3.1 3.4=100 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 1 assignment used, quality = 1.00: * HB THR 110 + H GLN 111 OK 100 100 100 100 2.0-2.4 4.6=100 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 6 assignments used, quality = 1.00: * QG2 THR 110 + H GLN 111 OK 100 100 100 100 3.3-3.9 4.4=100 QD2 LEU 69 + H GLN 111 OK 59 76 100 78 4.9-5.5 9919/3.3=41...(7) HG3 LYS 114 + H GLN 111 OK 31 78 40 100 5.2-6.7 ~8822=60, ~3741=50...(16) HB2 LEU 116 - H GLN 111 far 0 100 0 - 8.1-8.8 QD2 LEU 116 - H GLN 111 far 0 73 0 - 8.5-9.4 QG2 VAL 53 - H GLN 111 far 0 76 0 - 9.2-10.2 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 3.3-4.5 3.0/3603=89, 2.8/3598=87...(13) Violated in 0 structures by 0.00 A. Peak 7328 from nnoeabs.peaks (2.00, 8.53, 119.53 ppm; 5.05 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLN 111 + H GLN 111 OK 100 100 100 100 2.5-2.7 3.9=100 QE MET 59 - H GLN 111 far 0 99 0 - 5.4-6.1 QE MET 113 - H GLN 111 far 0 100 0 - 5.5-6.1 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 3.6-3.6 3.9=100 HB3 LEU 69 - H GLN 111 far 0 99 0 - 8.5-9.2 HB2 MET 59 - H GLN 111 far 0 81 0 - 8.6-9.9 HG13 ILE 83 - H GLN 111 far 0 90 0 - 9.5-9.8 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 3.6-3.8 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 2.1-2.4 4.7=100 HE2 LYS 114 + H GLN 111 OK 27 81 35 97 4.2-7.8 ~9339=49, ~9340=44...(11) 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): 1 out of 2 assignments used, quality = 1.00: * H GLN 111 + HE22 GLN 111 OK 100 100 100 100 3.6-4.7 6.8=100 H LEU 108 - HE22 GLN 111 far 0 87 0 - 7.3-8.6 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 2.9-4.0 5.9=100 HG1 THR 110 + HE22 GLN 111 OK 100 100 100 100 3.9-7.0 3.0/9294=99, ~10242=87...(6) HA ASP 16 - HE22 GLN 111 far 0 87 0 - 9.3-18.5 Violated in 0 structures by 0.00 A. Peak 7347 from nnoeabs.peaks (2.00, 6.65, 109.69 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLN 111 + HE22 GLN 111 OK 100 100 100 100 5.0-5.3 4.6=100 QE MET 59 + HE22 GLN 111 OK 34 99 40 86 6.2-7.9 10406/10987=68...(3) QE MET 113 - HE22 GLN 111 far 0 100 0 - 7.1-8.5 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 3.6-4.0 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 2 assignments used, quality = 1.00: * HG3 GLN 111 + HE22 GLN 111 OK 100 100 100 100 3.4-4.1 3.5=100 HE2 LYS 114 + HE22 GLN 111 OK 68 81 100 85 2.5-6.5 3.7/10988=39...(6) 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 1 assignment used, quality = 1.00: * HE21 GLN 111 + HE22 GLN 111 OK 100 100 100 100 1.7-1.7 1.7=100 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 2 assignments used, quality = 1.00: * HA LEU 108 + H TYR 112 OK 100 100 100 100 3.3-4.1 10224/9297=64...(11) HA THR 107 - H TYR 112 far 0 97 0 - 6.0-6.3 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 3.7-4.2 3526=59, 9271/9298=47...(15) Violated in 0 structures by 0.00 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 3.8-4.9 7374/7377=81...(8) HA LEU 66 - H TYR 112 far 0 97 0 - 7.0-7.8 HD2 PRO 118 - H TYR 112 far 0 90 0 - 8.7-9.5 HA ALA 104 - H TYR 112 far 0 65 0 - 9.0-9.6 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 - 5.6-5.9 Violated in 0 structures by 0.00 A. Peak 7358 from nnoeabs.peaks (4.64, 9.19, 121.48 ppm; 4.76 A): 1 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 far 0 100 0 - 5.5-6.9 Violated in 0 structures by 0.00 A. Peak 7359 from nnoeabs.peaks (2.00, 9.19, 121.48 ppm; 4.17 A): 1 out of 3 assignments used, quality = 0.99: * HB2 GLN 111 + H TYR 112 OK 99 100 100 99 2.3-3.1 4.6=73, 1.8/7360=71...(8) QE MET 113 - H TYR 112 far 0 100 0 - 5.3-5.9 QE MET 59 - H TYR 112 far 0 99 0 - 5.8-6.8 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 = 1.00: * HB3 GLN 111 + H TYR 112 OK 100 100 100 100 3.3-4.1 4.6=86, 1.8/7359=83...(8) HB3 LEU 69 - H TYR 112 far 0 99 0 - 6.3-6.9 HG13 ILE 83 - H TYR 112 far 0 90 0 - 8.0-8.8 HB2 MET 59 - H TYR 112 far 0 81 0 - 9.1-10.3 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 4.7-5.4 1.8/7362=100...(5) HB VAL 73 - H TYR 112 far 0 97 0 - 8.3-8.8 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 = 0.98: * HG3 GLN 111 + H TYR 112 OK 98 100 100 98 4.1-4.6 3.0/7359=74, 3.0/7360=70...(6) HE2 LYS 114 - H TYR 112 far 0 81 0 - 5.3-8.4 Violated in 0 structures by 0.00 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 2.8-2.9 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 2.3-2.7 1.8/7367=71, 4.0=68...(8) 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 = 0.98: * HB3 TYR 112 + H TYR 112 OK 98 100 100 98 2.5-2.7 1.8/7366=73, 4.0=70...(8) 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 4.1-4.2 4.5=92, 2.7/7366=83...(9) 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 2.3-2.8 7377=100, 7380/7367=42...(11) 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 3.5-4.1 3.0/7377=90, 3613/3.6=77...(5) 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 3.8-4.2 7354/7377=90, 10554=90...(11) 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 4 assignments used, quality = 1.00: * HA THR 110 + H MET 113 OK 100 100 100 100 3.2-3.7 3590=91, 3591/7384=60...(11) HD2 PRO 118 - H MET 113 far 0 90 0 - 7.4-7.7 HA LEU 66 - H MET 113 far 0 97 0 - 8.7-9.2 HA GLN 133 - H MET 113 far 0 83 0 - 10.0-10.6 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 2.3-2.8 7370=97, 7367/7380=41...(11) 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 3.7-4.0 1.8/7380=79, 4.7=65...(11) Violated in 1 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 = 0.99: * HB3 TYR 112 + H MET 113 OK 99 100 100 99 2.3-2.8 1.8/7379=71, 4.7=58...(11) 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 3.3-3.8 2.7/7380=76, 2.7/7379=73...(9) 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 4 assignments used, quality = 1.00: * HA MET 113 + H MET 113 OK 100 100 100 100 2.8-2.9 3.0=100 HA LYS 114 - H MET 113 far 0 100 0 - 5.0-5.1 HB THR 107 - H MET 113 far 0 87 0 - 9.1-9.5 HA LEU 69 - H MET 113 far 0 100 0 - 9.6-10.0 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 2 assignments used, quality = 1.00: * HB2 MET 113 + H MET 113 OK 100 100 100 100 2.7-3.0 1.8/7385=67, 4.1=60...(17) HB3 PRO 57 - H MET 113 far 0 97 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 7385 from nnoeabs.peaks (2.27, 8.87, 118.99 ppm; 3.59 A): 1 out of 3 assignments used, quality = 1.00: * HB3 MET 113 + H MET 113 OK 100 100 100 100 2.2-2.4 1.8/7384=77, 3698=71...(17) HG2 MET 113 - H MET 113 far 0 83 0 - 4.4-4.5 HG2 GLU 120 - H MET 113 far 0 63 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 7386 from nnoeabs.peaks (2.25, 8.87, 118.99 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.83: HB3 MET 113 + H MET 113 OK 83 83 100 100 2.2-2.4 1.8/7384=81, 4.1=75...(16) ! HG2 MET 113 - H MET 113 far 0 100 0 - 4.4-4.5 Violated in 0 structures by 0.00 A. Peak 7387 from nnoeabs.peaks (2.75, 8.87, 118.99 ppm; 3.40 A): 0 out of 4 assignments used, quality = 0.00: ! HG3 MET 113 - H MET 113 far 0 100 0 - 4.1-4.4 HE2 LYS 114 - H MET 113 far 0 97 0 - 5.8-8.3 HB3 GLU 120 - H MET 113 far 0 76 0 - 8.4-9.1 HB3 TYR 70 - H MET 113 far 0 83 0 - 9.1-9.8 Violated in 20 structures by 0.82 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 3.7-4.0 3722=100, 3724/7384=81...(17) HB2 GLN 111 - H MET 113 far 0 100 0 - 4.7-5.5 QE MET 59 - H MET 113 far 0 100 0 - 8.0-8.7 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 2.4-2.6 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; 4.62 A increased from 3.89 A): 3 out of 6 assignments used, quality = 1.00: * HA THR 110 + H LYS 114 OK 100 100 100 100 3.9-4.7 7374/3.0=72...(12) HA GLN 47 + H ARG 49 OK 81 89 100 90 3.9-4.7 3.6/6453=79...(6) HA3 GLY 50 + H ARG 49 OK 67 98 70 98 4.7-5.2 2.9/6472=88, 3.6/8208=66...(5) HD2 PRO 118 - H LYS 114 far 0 90 0 - 6.2-6.8 HD2 PRO 118 - H ARG 49 far 0 89 0 - 8.4-9.3 HA LEU 66 - H LYS 114 far 0 97 0 - 8.8-9.2 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 3.2-3.8 3613=100, 3741/7404=54...(15) HG1 THR 110 - H LYS 114 far 0 100 0 - 6.8-7.6 Violated in 0 structures by 0.00 A. Peak 7395 from nnoeabs.peaks (3.91, 7.38, 115.73 ppm; 4.05 A): 2 out of 2 assignments used, quality = 1.00: * HA TYR 112 + H LYS 114 OK 97 100 100 97 3.9-4.1 7415/7412=49...(8) HA MET 46 + H ARG 49 OK 95 96 100 99 3.2-3.3 10681=52, 11506/6466=48...(13) 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 2.4-2.6 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 2 assignments used, quality = 1.00: HA LYS 114 + H LYS 114 OK 100 100 100 100 2.8-2.9 3.0=100 * HA MET 113 + H LYS 114 OK 99 100 100 99 3.4-3.5 3.6=85, 3.0/7398=50...(17) 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 3.0-3.3 1.8/7400=57, 7384/3.0=56...(16) HB2 MET 46 - H ARG 49 far 0 100 0 - 4.6-5.6 HB3 PRO 57 - H LYS 114 far 0 97 0 - 7.4-8.3 HB2 MET 46 - H LYS 114 far 0 100 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 7399 from nnoeabs.peaks (2.27, 7.38, 115.73 ppm; 4.21 A increased from 3.75 A): 1 out of 3 assignments used, quality = 1.00: * HB3 MET 113 + H LYS 114 OK 100 100 100 100 3.7-4.0 1.8/7398=91, 4.7=74...(15) HG2 MET 113 - H LYS 114 far 4 83 5 - 4.5-4.8 HG2 GLU 120 - H LYS 114 far 0 63 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 7400 from nnoeabs.peaks (2.25, 7.38, 115.73 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.83: HB3 MET 113 + H LYS 114 OK 83 83 100 100 3.7-4.0 1.8/7398=89, 4.7=69...(15) ! HG2 MET 113 - H LYS 114 far 0 100 0 - 4.5-4.8 Violated in 0 structures by 0.00 A. Peak 7401 from nnoeabs.peaks (2.75, 7.38, 115.73 ppm; 5.64 A increased from 4.75 A): 3 out of 7 assignments used, quality = 1.00: * HG3 MET 113 + H LYS 114 OK 100 100 100 100 5.3-5.4 3.0/7398=98, 3.0/7400=93...(18) HE2 LYS 114 + H LYS 114 OK 97 97 100 100 4.2-5.8 1.8/3820=95, 3738/3.0=92...(19) HB3 MET 46 + H ARG 49 OK 57 62 100 92 4.6-5.6 3.0/10681=82...(5) HB3 MET 46 - H LYS 114 far 0 63 0 - 8.7-9.7 HB3 GLU 120 - H LYS 114 far 0 76 0 - 8.8-9.9 HB3 PHE 43 - H ARG 49 far 0 100 0 - 8.8-9.7 HB3 TYR 70 - H LYS 114 far 0 83 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 7402 from nnoeabs.peaks (1.99, 7.38, 115.73 ppm; 4.98 A increased from 3.98 A): 2 out of 5 assignments used, quality = 1.00: * QE MET 113 + H LYS 114 OK 100 100 100 100 4.7-5.0 3724/7398=93...(13) HB2 GLN 111 + H LYS 114 OK 47 100 50 95 5.1-5.7 2.9/3613=86...(4) HG3 PRO 52 - H ARG 49 far 0 97 0 - 7.3-8.6 HG3 GLU 122 - H ARG 49 far 0 95 0 - 8.9-12.0 QE MET 59 - H LYS 114 far 0 100 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 7403 from nnoeabs.peaks (4.00, 7.38, 115.73 ppm; 3.38 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 114 + H LYS 114 OK 100 100 100 100 2.8-2.9 3.0=100 HA MET 113 + H LYS 114 OK 99 100 100 99 3.4-3.5 3.6=85, 3.0/7398=50...(17) 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 2.2-2.8 3742=69, 1.8/7405=47...(15) HD3 LYS 48 - H ARG 49 far 0 77 0 - 3.9-5.3 HD2 LYS 48 - H ARG 49 far 0 91 0 - 3.9-5.8 HB2 PRO 57 - H LYS 114 far 0 100 0 - 8.2-8.9 HG13 ILE 136 - H LYS 114 far 0 100 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 7405 from nnoeabs.peaks (1.44, 7.38, 115.73 ppm; 3.66 A increased from 3.25 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 114 + H LYS 114 OK 100 100 100 100 3.5-3.6 1.8/7404=90, 3754=88...(16) HG2 LYS 48 - H ARG 49 far 0 97 0 - 4.1-5.3 HB3 LEU 66 - H LYS 114 far 0 96 0 - 8.9-9.5 Violated in 0 structures by 0.00 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 2.3-4.2 1.8/7407=88, 2.9/7404=80...(22) Violated in 1 structures by 0.01 A. Peak 7407 from nnoeabs.peaks (1.05, 7.38, 115.73 ppm; 3.48 A): 1 out of 5 assignments used, quality = 0.90: * HG3 LYS 114 + H LYS 114 OK 90 100 90 100 2.7-4.2 2.9/7404=65, 3776=64...(17) QG2 THR 110 - H LYS 114 far 0 78 0 - 4.6-4.8 HB2 LEU 116 - H LYS 114 far 0 89 0 - 5.6-6.2 QG2 VAL 53 - H LYS 114 far 0 100 0 - 6.7-7.8 QG2 VAL 53 - H ARG 49 far 0 100 0 - 7.5-8.2 Violated in 3 structures by 0.07 A. Peak 7409 from nnoeabs.peaks (1.49, 7.38, 115.73 ppm; 4.06 A): 0 out of 3 assignments used, quality = 0.00: ! HD3 LYS 114 - H LYS 114 far 15 100 15 - 3.5-5.3 HG3 PRO 57 - H LYS 114 far 0 68 0 - 7.8-8.4 HB2 GLU 122 - H ARG 49 far 0 88 0 - 9.3-11.8 Violated in 17 structures by 0.79 A. Peak 7410 from nnoeabs.peaks (2.76, 7.38, 115.73 ppm; 5.64 A increased from 4.75 A): 2 out of 6 assignments used, quality = 1.00: * HE2 LYS 114 + H LYS 114 OK 100 100 100 100 4.2-5.8 3811/7404=96...(19) HG3 MET 113 + H LYS 114 OK 97 97 100 100 5.3-5.4 3.0/7398=98, 3.0/7400=93...(18) HG3 GLN 111 - H LYS 114 far 0 81 0 - 6.0-6.6 HB3 TYR 119 - H ARG 49 far 0 75 0 - 8.3-9.3 HB3 PHE 43 - H ARG 49 far 0 94 0 - 8.8-9.7 HB3 TYR 119 - H LYS 114 far 0 76 0 - 9.7-10.4 Violated in 0 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 = 0.99: * H TYR 115 + H LYS 114 OK 99 100 100 99 2.1-2.6 7418=94, 7420/7404=43...(10) Violated in 0 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 4.0-4.5 3613/7412=81...(8) HG1 THR 110 - H TYR 115 far 0 100 0 - 8.7-9.9 Violated in 0 structures by 0.00 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 3.3-3.7 10245/7433=72, 3661=60...(10) HA MET 46 - H TYR 115 far 0 97 0 - 9.2-9.8 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 3.4-3.6 3.6=100 * HA MET 113 + H TYR 115 OK 89 100 95 93 4.1-4.7 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 2.1-2.6 7412=100, 7404/7420=44...(10) 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 3.4-3.6 3.6=100 HA MET 113 + H TYR 115 OK 89 100 95 93 4.1-4.7 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 2.3-3.1 3752=78, 7404/7412=63...(13) HB2 PRO 57 - H TYR 115 far 0 100 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 7421 from nnoeabs.peaks (1.44, 8.12, 110.38 ppm; 4.06 A increased from 3.24 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 114 + H TYR 115 OK 100 100 100 100 3.2-4.2 3764=100, 1.8/7420=87...(12) HB3 LEU 66 - H TYR 115 far 0 96 0 - 6.9-7.6 Violated in 1 structures by 0.01 A. Peak 7422 from nnoeabs.peaks (0.45, 8.12, 110.38 ppm; 4.78 A increased from 4.25 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 114 + H TYR 115 OK 100 100 100 100 4.0-5.1 2.9/7420=87, 2.9/3764=79...(11) Violated in 1 structures by 0.01 A. Peak 7423 from nnoeabs.peaks (1.05, 8.12, 110.38 ppm; 4.99 A increased from 4.20 A): 3 out of 5 assignments used, quality = 1.00: * HG3 LYS 114 + H TYR 115 OK 95 100 95 100 4.5-5.4 2.9/7420=90...(11) HB2 LEU 116 + H TYR 115 OK 86 89 100 97 4.6-5.0 3.9/7433=82...(9) QG2 VAL 53 + H TYR 115 OK 40 100 40 100 5.1-5.7 8236/7431=84...(8) QG2 THR 110 - H TYR 115 far 0 78 0 - 6.3-6.6 QD2 LEU 26 - H TYR 115 far 0 78 0 - 9.2-10.0 Violated in 0 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; 3.91 A increased from 3.68 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 115 + H TYR 115 OK 100 100 100 100 2.6-3.7 4.0=90, 1.8/7430=78...(15) Violated in 0 structures by 0.00 A. Peak 7430 from nnoeabs.peaks (2.69, 8.12, 110.38 ppm; 3.79 A increased from 3.57 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 115 + H TYR 115 OK 100 100 100 100 2.5-3.8 4.0=82, 2.5/7431=72...(18) HB3 MET 46 - H TYR 115 far 0 57 0 - 7.1-7.7 Violated in 0 structures by 0.00 A. Peak 7431 from nnoeabs.peaks (7.31, 8.12, 110.38 ppm; 3.37 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 115 + H TYR 115 OK 100 100 100 100 1.8-2.1 2.5/7430=50, 2.5/7429=48...(20) Violated in 0 structures by 0.00 A. Peak 7432 from nnoeabs.peaks (7.16, 8.12, 110.38 ppm; 4.58 A increased from 4.31 A): 1 out of 2 assignments used, quality = 1.00: * QE TYR 115 + H TYR 115 OK 100 100 100 100 3.9-4.5 2.2/7431=95...(19) QD TYR 117 - H TYR 115 far 0 92 0 - 6.0-6.4 Violated in 0 structures by 0.00 A. Peak 7433 from nnoeabs.peaks (8.38, 8.12, 110.38 ppm; 3.17 A): 1 out of 2 assignments used, quality = 0.98: * H LEU 116 + H TYR 115 OK 98 100 100 98 2.2-2.5 7435=83, 3853/7430=27...(15) H TYR 117 - H TYR 115 far 0 81 0 - 4.2-5.2 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 2.2-2.5 7433=100, 7430/3853=31...(15) H THR 107 - H SER 103 far 0 24 0 - 5.3-6.2 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 1 assignment used, quality = 1.00: * HA TYR 115 + H LEU 116 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 7437 from nnoeabs.peaks (2.95, 8.38, 115.59 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TYR 115 + H LEU 116 OK 100 100 100 100 2.1-3.4 4.7=100 HB2 PHE 106 - H SER 103 far 0 52 0 - 5.8-6.5 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 3 assignments used, quality = 1.00: * HB3 TYR 115 + H LEU 116 OK 100 100 100 100 2.2-3.6 4.7=100 HB3 MET 46 - H LEU 116 far 0 57 0 - 6.8-8.0 HB3 CYS 121 - H LEU 116 far 0 85 0 - 9.5-12.1 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 3.1-3.9 4.8=100 QE PHE 106 - H SER 103 far 0 32 0 - 7.8-9.1 H PHE 67 - H LEU 116 far 0 92 0 - 8.6-9.1 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 2 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 4.9-5.3 3.0/9380=40...(14) 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 2.6-2.8 3.9=100 QD2 LEU 116 + H LEU 116 OK 59 60 100 99 3.1-3.5 2.1/7444=74, 3.2/7443=60...(14) QD2 LEU 69 - H LEU 116 far 0 63 0 - 4.6-5.1 QG2 VAL 53 - H LEU 116 far 0 87 0 - 5.0-6.0 HG3 LYS 114 - H LEU 116 far 0 89 0 - 6.6-7.6 QG2 THR 110 - H LEU 116 far 0 100 0 - 7.8-8.2 QG2 THR 110 - H SER 103 far 0 51 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 7443 from nnoeabs.peaks (0.68, 8.38, 115.59 ppm; 3.88 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 116 + H LEU 116 OK 100 100 100 100 3.6-3.7 3.9=97, 3.0/7444=58...(9) QD2 LEU 66 - H LEU 116 far 0 97 0 - 4.3-5.7 QD2 LEU 39 - H LEU 116 far 0 97 0 - 7.3-7.7 QD1 ILE 83 - H LEU 116 far 0 100 0 - 8.4-9.3 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 5 assignments used, quality = 0.98: * HG LEU 116 + H LEU 116 OK 98 100 100 98 2.1-2.4 3.0/7443=59, 4.9=51...(12) HB2 LEU 69 - H LEU 116 far 0 85 0 - 7.0-7.4 HD2 LYS 114 - H LEU 116 far 0 100 0 - 7.8-8.6 HG2 ARG 49 - H LEU 116 far 0 90 0 - 9.8-10.8 HB2 ARG 109 - H LEU 116 far 0 78 0 - 9.8-10.7 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 4 assignments used, quality = 1.00: * QD1 LEU 116 + H LEU 116 OK 100 100 100 100 3.3-3.7 2.1/7444=72, 4.6=65...(15) QD2 LEU 116 + H LEU 116 OK 84 85 100 99 3.1-3.5 2.1/7444=72, 3.2/7443=58...(15) QD2 LEU 69 - H LEU 116 far 0 83 0 - 4.6-5.1 QD1 LEU 29 - H LEU 116 far 0 63 0 - 9.3-9.9 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 6 assignments used, quality = 1.00: * QD2 LEU 116 + H LEU 116 OK 100 100 100 100 3.1-3.5 2.1/7444=75, 3.2/7443=61...(16) QD1 LEU 116 + H LEU 116 OK 85 85 100 100 3.3-3.7 2.1/7444=75, 4.6=71...(15) HB2 LEU 116 + H LEU 116 OK 60 60 100 100 2.6-2.8 3.9=100 QD2 LEU 69 - H LEU 116 far 0 100 0 - 4.6-5.1 QG2 THR 110 - H LEU 116 far 0 73 0 - 7.8-8.2 QG2 THR 110 - H SER 103 far 0 32 0 - 9.7-11.1 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 2.2-2.5 3.6=100 HA TYR 117 + H TYR 117 OK 83 83 100 100 2.9-2.9 2.9=100 HA THR 51 - H TYR 117 far 0 99 0 - 9.8-11.0 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 4.3-4.4 4.5=100 QD2 LEU 116 + H TYR 117 OK 57 60 100 95 4.2-4.6 2.1/7453=43, 3901=26...(15) QG2 VAL 53 - H TYR 117 far 0 87 0 - 6.3-7.1 QD2 LEU 69 - H TYR 117 far 0 63 0 - 7.4-7.9 HG3 LYS 114 - H TYR 117 far 0 89 0 - 7.8-8.7 QG2 THR 110 - H TYR 117 far 0 100 0 - 9.1-9.9 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 4.0-4.4 4.5=100 QD2 LEU 66 - H TYR 117 far 0 97 0 - 6.9-8.7 QD2 LEU 39 - H TYR 117 far 0 97 0 - 8.7-9.3 QD1 ILE 83 - H TYR 117 far 0 100 0 - 8.8-9.2 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 3 assignments used, quality = 1.00: * HG LEU 116 + H TYR 117 OK 100 100 100 100 5.0-5.2 2.1/7454=100...(11) HG2 ARG 49 - H TYR 117 far 0 90 0 - 7.5-8.7 HD2 LYS 114 - H TYR 117 far 0 100 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 7454 from nnoeabs.peaks (0.99, 8.40, 120.32 ppm; 5.05 A): 1 out of 3 assignments used, quality = 0.83: QD2 LEU 116 + H TYR 117 OK 83 85 100 98 4.2-4.6 3901=44, 2.1/7453=41...(15) ! QD1 LEU 116 - H TYR 117 far 0 100 0 - 5.6-5.7 QD2 LEU 69 - H TYR 117 far 0 83 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 7455 from nnoeabs.peaks (1.01, 8.40, 120.32 ppm; 5.28 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 116 + H TYR 117 OK 100 100 100 100 4.2-4.6 3901=57, 9377/9386=50...(15) HB2 LEU 116 + H TYR 117 OK 60 60 100 100 4.3-4.4 4.5=100 QD1 LEU 116 - H TYR 117 far 4 85 5 - 5.6-5.7 QD2 LEU 69 - H TYR 117 far 0 100 0 - 7.4-7.9 QG2 THR 110 - H TYR 117 far 0 73 0 - 9.1-9.9 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 2.9-2.9 2.9=100 HA LEU 116 + H TYR 117 OK 83 83 100 100 2.2-2.5 3.6=100 HA THR 51 - H TYR 117 far 0 68 0 - 9.8-11.0 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 2.5-2.8 3.9=100 HA LEU 42 - H TYR 117 far 0 100 0 - 7.5-8.2 HB3 PHE 45 - H TYR 117 far 0 96 0 - 9.3-9.7 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 2.9-3.4 3.9=100 HG3 MET 46 - H TYR 117 far 0 100 0 - 6.1-7.6 Violated in 0 structures by 0.00 A. Peak 7459 from nnoeabs.peaks (7.14, 8.40, 120.32 ppm; 4.40 A increased from 4.14 A): 2 out of 3 assignments used, quality = 0.98: * QD TYR 117 + H TYR 117 OK 98 100 100 98 4.2-4.3 4.5=94, 10246/9387=39...(5) QE PHE 45 + H TYR 117 OK 23 85 65 41 4.2-5.2 10722/2.9=25...(3) QE TYR 115 - H TYR 117 far 0 87 0 - 8.0-8.8 Violated in 0 structures by 0.00 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 3 assignments used, quality = 1.00: * HA PRO 118 + H TYR 119 OK 100 100 100 100 3.5-3.6 3.6=100 HA THR 18 - H TRP 17 poor 19 34 55 - 4.5-6.2 HA ARG 49 - H TYR 119 far 0 99 0 - 9.5-10.9 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 5 assignments used, quality = 1.00: * HB2 PRO 118 + H TYR 119 OK 100 100 100 100 2.9-3.4 4.3=100 HB3 GLU 122 + H TYR 119 OK 20 83 25 98 4.4-5.9 ~3988=48, ~4064=45...(12) HG3 PRO 12 - H TRP 17 far 0 36 0 - 8.7-11.7 HB2 LYS 24 - H TRP 17 far 0 24 0 - 8.8-18.5 HG2 PRO 12 - H TRP 17 far 0 35 0 - 8.9-11.2 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 3 assignments used, quality = 1.00: * HB3 PRO 118 + H TYR 119 OK 100 100 100 100 3.9-4.2 4.3=100 QE MET 46 - H TYR 119 far 0 100 0 - 5.9-6.4 HG2 MET 46 - H TYR 119 far 0 57 0 - 7.0-8.1 Violated in 0 structures by 0.00 A. Peak 7465 from nnoeabs.peaks (2.09, 7.86, 121.00 ppm; 4.89 A): 1 out of 5 assignments used, quality = 1.00: * HG2 PRO 118 + H TYR 119 OK 100 100 100 100 1.9-2.4 1.8/7466=81, 2.3/7467=75...(10) HD2 ARG 49 - H TYR 119 far 5 90 5 - 5.1-7.4 HG2 GLU 122 - H TYR 119 far 0 98 0 - 5.5-7.7 HB3 GLN 25 - H TRP 17 far 0 34 0 - 8.5-14.9 HB3 LYS 61 - H TRP 17 far 0 31 0 - 9.2-13.1 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 1 assignment used, quality = 1.00: * HG3 PRO 118 + H TYR 119 OK 100 100 100 100 3.5-3.9 1.8/7465=78, 2.3/7467=73...(9) 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 1 assignment used, quality = 0.99: * HD2 PRO 118 + H TYR 119 OK 99 100 100 99 2.6-2.8 2.3/7466=74, 2.3/7465=73...(9) 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...(7) HA LYS 24 - H TRP 17 far 0 35 0 - 9.8-18.2 HA GLN 25 - H TRP 17 far 0 23 0 - 9.8-17.5 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 2 assignments used, quality = 1.00: * HA TYR 119 + H TYR 119 OK 100 100 100 100 2.8-2.9 2.8=100 HD3 ARG 49 - H TYR 119 far 0 100 0 - 4.6-5.9 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 = 0.98: * HB2 TYR 119 + H TYR 119 OK 98 100 100 98 2.8-2.9 3.9=80, 1.8/7471=74...(7) HB2 CYS 121 - H TYR 119 far 0 60 0 - 4.9-6.7 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 2 assignments used, quality = 0.98: * HB3 TYR 119 + H TYR 119 OK 98 100 100 98 2.2-2.3 3.9=78, 1.8/7470=72...(7) HB3 ASP 41 - H TYR 119 far 0 89 0 - 9.6-10.3 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 3.9-4.1 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 2.5-2.9 7477=73, 4.4/7471=38...(8) 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 2.5-2.9 7474=100, 7471/4.4=48...(8) 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 3.5-3.6 3.6=100 HD3 ARG 49 - H GLU 120 far 0 100 0 - 7.2-8.5 HA2 GLY 78 - H GLU 120 far 0 100 0 - 8.0-9.2 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 2.3-2.9 4.4=100 HB2 CYS 121 - H GLU 120 poor 15 60 25 - 4.6-5.2 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 3.5-3.8 4.4=100 HB3 ASP 41 - H GLU 120 far 0 89 0 - 9.9-11.2 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 3.9-4.5 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 5 assignments used, quality = 1.00: * HA GLU 120 + H GLU 120 OK 100 100 100 100 2.8-2.8 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 - 8.3-10.2 HA PHE 38 - H GLU 120 far 0 99 0 - 9.9-11.2 HG1 THR 74 - H GLU 120 far 0 99 0 - 9.9-10.2 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 2.3-2.7 3.6=100 HB3 PRO 129 - H GLU 120 far 0 87 0 - 8.6-9.7 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 5 assignments used, quality = 1.00: * HB3 GLU 120 + H GLU 120 OK 100 100 100 100 2.4-2.8 3.6=100 HB3 CYS 121 - H GLU 120 far 0 90 0 - 5.0-6.4 HB3 TYR 70 - H GLU 120 far 0 100 0 - 6.1-7.2 HB3 MET 46 - H GLU 120 far 0 100 0 - 6.9-9.4 HG3 MET 113 - H GLU 120 far 0 76 0 - 8.1-9.1 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 4.5-4.7 4.9=100 HG3 GLU 120 + H GLU 120 OK 90 90 100 100 4.3-4.6 4.9=100 HB3 MET 113 - H GLU 120 far 0 63 0 - 9.1-9.8 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 4.3-4.6 4.9=100 HG2 GLU 120 + H GLU 120 OK 90 90 100 100 4.5-4.7 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 2.5-3.0 4.0=100 H MET 46 - H GLU 120 far 0 100 0 - 8.2-9.8 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): 1 out of 7 assignments used, quality = 1.00: * HA TYR 119 + H CYS 121 OK 100 100 100 100 4.2-5.0 3.6/7493=93, 7505/3.1=93...(6) HE2 LYS 86 - H LYS 85 poor 16 28 75 78 4.5-6.4 6.3/8867=44, 7.1/6969=44...(5) HE3 LYS 86 - H LYS 85 far 3 27 10 - 4.8-7.0 HA2 GLY 78 - H CYS 121 far 0 100 0 - 7.5-8.2 HD3 ARG 49 - H CYS 121 far 0 100 0 - 7.7-9.9 HB3 TRP 88 - H LYS 85 far 0 30 0 - 8.0-8.3 HA2 GLY 78 - H LYS 85 far 0 37 0 - 9.2-9.8 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 2.5-3.0 4.0=91, 3.6/7495=51...(10) 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 6 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 0 98 0 - 6.1-8.4 HA TRP 88 - H LYS 85 far 0 35 0 - 7.8-8.2 HA LEU 126 - H CYS 121 far 0 93 0 - 8.2-9.3 HA LYS 76 - H LYS 85 far 0 33 0 - 8.3-8.8 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 = 0.96: * HB2 GLU 120 + H CYS 121 OK 96 100 100 96 2.8-3.8 4.6=63, 3.6/7493=51...(15) HB3 PRO 129 - H CYS 121 far 0 87 0 - 6.6-7.4 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 98 100 100 98 2.2-4.1 1.8/7495=74, 4.6=61...(17) HB3 CYS 121 + H CYS 121 OK 90 90 100 100 2.4-3.6 4.1=87, 1.8/7500=80...(8) HB2 ASN 84 + H LYS 85 OK 33 34 100 98 2.6-2.8 6930/3.1=64, 4.7=58...(12) HG3 MET 113 - H CYS 121 far 0 76 0 - 7.9-8.7 HB3 TYR 70 - H CYS 121 far 0 100 0 - 8.2-9.4 HB3 MET 46 - H CYS 121 far 0 100 0 - 8.6-11.5 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 6 assignments used, quality = 1.00: * HG2 GLU 120 + H CYS 121 OK 100 100 100 100 3.9-5.1 3.0/7495=100...(14) HG3 GLU 120 + H CYS 121 OK 90 90 100 100 3.0-4.4 3.0/7495=100...(11) HG3 GLU 81 + H LYS 85 OK 32 32 100 100 4.5-5.2 8786/5.7=75, 8787/5.1=72...(11) HB3 MET 113 - H CYS 121 far 0 63 0 - 9.3-10.2 HG2 GLU 131 - H CYS 121 far 0 71 0 - 9.8-10.7 HG2 GLU 131 - H LYS 85 far 0 21 0 - 9.9-10.2 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 3.0-4.4 3.0/7495=100...(11) HG2 GLU 120 + H CYS 121 OK 90 90 100 100 3.9-5.1 3.0/7495=100...(14) 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 3 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 - 7.8-8.2 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 = 0.96: * HB2 CYS 121 + H CYS 121 OK 96 100 100 96 2.2-2.7 4.1=74, 7510/3.1=49...(7) HB2 TYR 119 - H CYS 121 far 0 63 0 - 4.7-5.6 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 2.4-3.6 4.1=87, 1.8/7500=80...(8) HB3 GLU 120 + H CYS 121 OK 89 90 100 98 2.2-4.1 1.8/7495=74, 4.6=61...(16) HB2 ASN 84 + H LYS 85 OK 35 36 100 97 2.6-2.8 6930/3.1=67, 4.7=58...(12) HB3 TYR 70 - H CYS 121 far 0 85 0 - 8.2-9.4 HB3 MET 46 - H CYS 121 far 0 97 0 - 8.6-11.5 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 2.4-2.7 3.1=100 H VAL 82 - H LYS 85 far 0 36 0 - 4.6-4.8 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 4.4-5.2 7521=100, 4.7/9447=52...(7) H VAL 80 - H CYS 121 far 0 65 0 - 7.5-8.4 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 3.3-3.7 3987=92, 3988/7513=61...(11) HD3 ARG 49 - H GLU 122 far 0 100 0 - 7.3-9.5 HA2 GLY 78 - H GLU 122 far 0 100 0 - 9.4-10.0 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 3.9-4.3 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 far 0 98 0 - 5.5-7.8 HA LEU 126 - H GLU 122 far 0 93 0 - 8.9-9.9 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 2.4-2.7 3.1=100 H MET 46 - H GLU 122 far 0 100 0 - 9.6-11.4 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 73 76 100 96 3.9-4.3 9488/10336=48...(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 2.9-4.0 4051=76, 1.8/4056=65...(9) HB2 TYR 119 - H GLU 122 far 0 63 0 - 5.2-5.4 Violated in 0 structures by 0.00 A. Peak 7511 from nnoeabs.peaks (2.71, 7.64, 119.50 ppm; 4.30 A increased from 4.04 A): 2 out of 4 assignments used, quality = 1.00: * HB3 CYS 121 + H GLU 122 OK 100 100 100 100 3.0-4.2 4056=94, 1.8/7510=84...(7) HB3 GLU 120 + H GLU 122 OK 42 90 55 85 4.5-5.8 ~7495=43, 3.0/7507=31...(9) HB3 MET 46 - H GLU 122 far 0 97 0 - 8.8-11.5 HB3 TYR 70 - H GLU 122 far 0 85 0 - 9.4-10.4 Violated in 0 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 - 5.2-5.5 HB3 SER 127 - H GLU 122 far 0 97 0 - 9.3-10.2 HA MET 113 - H GLU 122 far 0 100 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 7513 from nnoeabs.peaks (1.51, 7.64, 119.50 ppm; 3.27 A increased from 3.08 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 122 + H GLU 122 OK 100 100 100 100 2.1-3.6 4065=84, 1.8/7514=70...(24) HB2 LYS 123 - H GLU 122 far 0 99 0 - 4.8-5.3 Violated in 3 structures by 0.03 A. Peak 7514 from nnoeabs.peaks (1.94, 7.64, 119.50 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 122 + H GLU 122 OK 100 100 100 100 2.1-3.2 4073=85, 1.8/7513=71...(24) HB2 PRO 118 - H GLU 122 far 0 83 0 - 4.9-5.4 Violated in 0 structures by 0.00 A. Peak 7515 from nnoeabs.peaks (2.08, 7.64, 119.50 ppm; 4.84 A increased from 3.87 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 122 + H GLU 122 OK 100 100 100 100 4.1-4.7 4080=100, 3.0/7513=91...(21) HG2 PRO 118 - H GLU 122 far 0 98 0 - 6.1-6.4 HD2 ARG 49 - H GLU 122 far 0 99 0 - 7.7-9.6 HB2 PRO 129 - H GLU 122 far 0 100 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 7516 from nnoeabs.peaks (2.00, 7.64, 119.50 ppm; 4.58 A increased from 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 122 + H GLU 122 OK 100 100 100 100 2.9-4.5 4087=92, 3.0/7513=86...(20) Violated in 0 structures by 0.00 A. Peak 7517 from nnoeabs.peaks (8.46, 7.64, 119.50 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 123 + H GLU 122 OK 100 100 100 100 2.6-3.0 3.1=100 H VAL 80 - H GLU 122 far 0 65 0 - 10.0-10.8 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 2 assignments used, quality = 1.00: * HA TYR 119 + H LYS 123 OK 100 100 100 100 3.2-3.7 7505/3.1=97...(13) HD3 ARG 49 - H LYS 123 far 0 100 0 - 8.2-10.4 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 3.9-4.3 4105/3.9=90, 3.6/7503=87...(8) HA CYS 121 + H LYS 123 OK 76 76 100 100 5.1-5.6 2.9/7521=93, ~7510=75...(6) HA3 GLY 125 - H LYS 123 lone 1 98 50 2 6.3-7.8 HA LEU 126 - H LYS 123 far 0 93 0 - 9.7-10.5 HA PHE 38 - H LYS 123 far 0 99 0 - 9.8-10.9 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 4.4-5.2 7503=100, 9447/4.7=52...(7) H MET 46 - H LYS 123 far 0 100 0 - 9.4-11.3 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 5.1-5.6 2.9/7521=94, ~7510=76...(6) HA GLU 120 + H LYS 123 OK 76 76 100 100 3.9-4.3 9488/7540=100...(8) HA PHE 38 - H LYS 123 far 0 89 0 - 9.8-10.9 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 2.6-3.0 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 2 assignments used, quality = 1.00: * HA GLU 122 + H LYS 123 OK 100 100 100 100 3.6-3.6 3.6=100 HA LYS 123 + H LYS 123 OK 83 83 100 100 2.8-2.9 2.9=100 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 1.9-3.6 4071=80, 1.8/4079=65...(22) HB2 LYS 123 + H LYS 123 OK 99 99 100 100 2.6-2.8 3.9=89, 3.0/7533=58...(13) 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 1.9-3.5 4079=100, 1.8/4071=78...(20) HB2 PRO 118 - H LYS 123 far 0 83 0 - 6.5-7.0 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 3.6-4.5 4086=83, 3.0/4071=79...(21) HG2 PRO 118 - H LYS 123 far 0 98 0 - 7.2-7.7 HD2 ARG 49 - H LYS 123 far 0 99 0 - 8.8-11.2 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 3.1-4.6 1.8/7527=83, 3.0/4071=81...(21) 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 3.6-3.6 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 2.6-2.8 3.9=88, 3.0/7533=58...(13) HB2 GLU 122 + H LYS 123 OK 99 99 100 100 1.9-3.6 4071=78, 1.8/4079=64...(22) 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 3.6-3.6 3.9=100 HG LEU 126 - H LYS 123 far 0 96 0 - 7.7-8.3 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 3.4-3.6 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 1 assignment used, quality = 1.00: * HG3 LYS 123 + H LYS 123 OK 100 100 100 100 1.9-2.1 1.8/4129=65, 4140=58...(23) 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 2.6-3.7 4151=100, 4152/2.9=94...(24) 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 3.9-4.4 1.8/4151=84, 4101/2.9=81...(23) Violated in 0 structures by 0.00 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 2.4-3.2 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 2.5-2.7 7540=100, 7542/3.9=38...(9) H GLY 125 - H LYS 123 far 0 90 0 - 4.8-6.9 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 2.5-2.7 7538=86, 3.9/7542=34...(8) 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 3.5-3.5 3.6=100 HA GLU 122 - H ARG 124 far 0 83 0 - 4.5-4.8 Violated in 0 structures by 0.00 A. Peak 7542 from nnoeabs.peaks (1.51, 8.21, 115.50 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.98: * HB2 LYS 123 + H ARG 124 OK 98 100 100 98 2.6-2.7 4.2=72, 1.8/7543=66...(7) HB2 GLU 122 - H ARG 124 far 0 99 0 - 4.3-5.7 Violated in 0 structures by 0.00 A. Peak 7543 from nnoeabs.peaks (1.45, 8.21, 115.50 ppm; 4.07 A increased from 3.83 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 123 + H ARG 124 OK 100 100 100 100 3.7-4.0 4.2=90, 1.8/7542=83...(6) HG LEU 126 - H ARG 124 far 0 96 0 - 5.2-5.7 Violated in 0 structures by 0.00 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 4.8-4.9 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 3.7-4.1 4.8=100 QD2 LEU 132 - H ARG 124 far 0 99 0 - 9.8-10.4 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 2.9-2.9 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 2.2-2.4 3.9=97, 1.8/7552=78...(10) 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 3.3-3.5 3.9=88, 1.8/7551=71...(11) Violated in 0 structures by 0.00 A. Peak 7553 from nnoeabs.peaks (1.66, 8.21, 115.50 ppm; 4.57 A increased from 4.06 A): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 124 + H ARG 124 OK 100 100 100 100 4.3-4.5 1.8/7554=94...(17) Violated in 0 structures by 0.00 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 3.6-3.8 4200/3.0=58, 3.0/7552=57...(18) HB2 LEU 126 - H ARG 124 far 0 99 0 - 7.2-8.4 HB2 LEU 79 - H ARG 124 far 0 85 0 - 9.4-9.8 HB3 LEU 79 - H ARG 124 far 0 65 0 - 9.5-9.9 Violated in 3 structures by 0.00 A. Peak 7555 from nnoeabs.peaks (3.30, 8.21, 115.50 ppm; 6.09 A): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 124 + H ARG 124 OK 100 100 100 100 4.9-5.9 4241/3.0=99, 3.0/7554=99...(16) 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 - 9.6-12.2 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 2.6-4.6 4.6=94, 1.8/7562=83...(10) HB VAL 80 - H GLY 125 far 0 90 0 - 9.3-11.2 Violated in 4 structures by 0.02 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 2.1-4.0 4.6=82, 1.8/7561=72...(11) 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 4.4-5.6 4.9=100 Violated in 4 structures by 0.04 A. Peak 7564 from nnoeabs.peaks (1.58, 8.23, 109.39 ppm; 4.67 A increased from 4.40 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 124 + H GLY 125 OK 100 100 100 100 4.1-4.8 4.9=87, 4200/3.6=72...(11) HB2 LEU 126 - H GLY 125 far 5 99 5 - 4.8-6.6 HB3 LEU 79 - H GLY 125 far 0 65 0 - 8.0-11.1 HB2 LEU 79 - H GLY 125 far 0 85 0 - 8.2-11.5 Violated in 3 structures by 0.01 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 2.3-2.9 3.0=100 HA GLU 120 - H GLY 125 far 0 98 0 - 4.1-7.0 HA LEU 126 - H GLY 125 far 0 100 0 - 4.4-5.1 HG1 THR 74 - H GLY 125 far 0 90 0 - 9.4-10.8 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 2.3-3.6 7571=100, 7577/9489=46...(9) 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 2.3-3.6 7569=88, 9489/7577=42...(9) H ARG 124 - H LEU 126 far 0 90 0 - 4.8-5.3 H THR 74 - H LEU 126 far 0 99 0 - 8.6-9.5 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 2.6-3.1 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): 2 out of 4 assignments used, quality = 1.00: * HA3 GLY 125 + H LEU 126 OK 100 100 100 100 3.4-3.6 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 far 0 98 0 - 5.8-6.2 HG1 THR 74 - H LEU 126 far 0 90 0 - 8.8-9.7 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 3.4-3.6 3.6=100 HA GLU 120 - H LEU 126 far 0 93 0 - 5.8-6.2 HG1 THR 74 - H LEU 126 far 0 81 0 - 8.8-9.7 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 2.6-3.6 4.0=93, 1.8/7576=74...(14) HG3 ARG 124 - H LEU 126 far 0 99 0 - 5.1-5.7 HB3 LEU 79 - H LEU 126 far 0 85 0 - 7.3-8.0 HB2 LEU 79 - H LEU 126 far 0 65 0 - 7.8-8.6 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 2.4-3.6 4.0=96, 1.8/7575=77...(15) HB VAL 80 - H LEU 126 far 0 76 0 - 7.5-8.0 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 1.9-2.5 4290=68, 2.1/7579=64...(13) HB3 LYS 123 - H LEU 126 far 0 96 0 - 8.2-8.8 Violated in 0 structures by 0.00 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 2.8-3.5 4298=83, 2.1/7577=74...(18) QD2 LEU 79 - H LEU 126 far 0 87 0 - 8.0-8.7 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 3.4-3.7 4306=77, 2.1/7577=71...(12) QG2 THR 74 - H LEU 126 far 0 99 0 - 4.9-5.8 QG1 VAL 80 - H LEU 126 far 0 99 0 - 8.1-8.6 QD1 LEU 79 - H LEU 126 far 0 98 0 - 8.9-9.5 Violated in 2 structures by 0.00 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 2.6-3.0 7582=100, 4.2/7575=34...(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 2.6-3.0 7580=93, 7575/4.2=33...(8) Violated in 0 structures by 0.00 A. Peak 7583 from nnoeabs.peaks (4.15, 8.97, 114.17 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 126 + H SER 127 OK 100 100 100 100 3.6-3.6 3.6=100 HA3 GLY 125 - H SER 127 far 0 100 0 - 5.1-5.6 HA GLU 120 - H SER 127 far 0 93 0 - 7.0-7.7 HA GLU 131 - H SER 127 far 0 99 0 - 9.7-9.7 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 2.1-3.5 4.2=100 HB3 LEU 79 - H SER 127 far 0 85 0 - 5.6-6.2 HB2 LEU 79 - H SER 127 far 0 65 0 - 6.7-7.3 HG3 ARG 124 - H SER 127 far 0 99 0 - 7.8-8.2 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 2.1-3.3 4.2=99, 7576/7582=59...(7) HB VAL 80 - H SER 127 far 0 76 0 - 4.9-5.4 HB3 LYS 76 - H SER 127 far 0 89 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 7586 from nnoeabs.peaks (1.46, 8.97, 114.17 ppm; 4.71 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 126 + H SER 127 OK 100 100 100 100 3.9-4.3 2.1/7587=77...(7) QB ALA 134 - H SER 127 far 0 90 0 - 10.0-10.3 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 3.4-3.9 10349=74, 2.1/7586=71...(7) QD2 LEU 79 - H SER 127 far 0 87 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 7588 from nnoeabs.peaks (0.79, 8.97, 114.17 ppm; 4.93 A increased from 4.15 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 126 + H SER 127 OK 100 100 100 100 4.6-4.7 5.0=98, 4307/3.6=89...(8) QG1 VAL 80 - H SER 127 far 0 99 0 - 5.9-6.1 QG2 THR 74 - H SER 127 far 0 99 0 - 6.1-6.6 QD1 LEU 79 - H SER 127 far 0 98 0 - 7.7-8.2 Violated in 0 structures by 0.00 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 - 8.2-8.9 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 1 assignment used, quality = 1.00: * HB2 SER 127 + H SER 127 OK 100 100 100 100 2.4-3.7 4.0=100 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 2 assignments used, quality = 1.00: * HB3 SER 127 + H SER 127 OK 100 100 100 100 3.4-3.7 4.0=100 HA GLU 122 - H SER 127 far 0 97 0 - 8.2-9.1 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 4.4-4.5 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 2.5-2.6 3.6=61, 3.0/7597=42, 3.0/7596=37 HA TYR 117 - H ASN 128 far 0 60 0 - 9.9-10.3 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 3.0-3.7 1.8/7597=82, 3.0/7595=67...(9) HA GLN 133 - H ASN 128 far 0 97 0 - 9.5-9.6 Violated in 0 structures by 0.00 A. Peak 7597 from nnoeabs.peaks (3.99, 8.30, 115.99 ppm; 3.32 A): 1 out of 2 assignments used, quality = 0.97: * HB3 SER 127 + H ASN 128 OK 97 100 100 97 2.0-2.3 1.8/7596=61, 3.0/7595=56...(9) HA GLU 122 - H ASN 128 far 0 97 0 - 10.0-11.1 Violated in 0 structures by 0.00 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 2 assignments used, quality = 1.00: * HB2 ASN 128 + H ASN 128 OK 100 100 100 100 3.6-3.7 3.9=89, 1.8/7600=73...(11) HB2 ASN 130 - H ASN 128 far 0 68 0 - 6.6-6.7 Violated in 0 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 3.2-3.3 3.9=90, 1.8/7599=74...(12) Violated in 0 structures by 0.00 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 3.2-3.4 7604=66, 1.7/7610=64...(13) H LEU 132 + H ASN 128 OK 97 99 100 99 4.0-4.2 7659/10393=55...(14) H ALA 134 - H ASN 128 far 0 65 0 - 7.8-8.2 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 3.4-3.5 7610=100, 1.7/7604=84...(10) HD22 ASN 130 - H ASN 128 far 0 100 0 - 9.0-9.3 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 3.2-3.4 7610/1.7=82...(14) Violated in 0 structures by 0.00 A. Peak 7605 from nnoeabs.peaks (5.26, 7.72, 115.38 ppm; 4.63 A increased from 4.36 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + HD21 ASN 128 OK 100 100 100 100 4.5-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 7606 from nnoeabs.peaks (2.79, 7.72, 115.38 ppm; 3.45 A increased from 3.06 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 128 + HD21 ASN 128 OK 100 100 100 100 3.3-3.3 3.4=100 HB2 ASN 130 - HD21 ASN 128 far 3 68 5 - 3.7-4.1 Violated in 0 structures by 0.00 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 2.1-2.1 3.4=95, 1.8/4339=73...(12) 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 - 6.7-7.1 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 3.4-3.5 7602=79, 7604/1.7=74...(10) Violated in 0 structures by 0.00 A. Peak 7611 from nnoeabs.peaks (5.26, 7.00, 115.38 ppm; 5.19 A increased from 4.89 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 128 + HD22 ASN 128 OK 100 100 100 100 5.1-5.1 4.6=100 Violated in 0 structures by 0.00 A. Peak 7612 from nnoeabs.peaks (2.79, 7.00, 115.38 ppm; 3.12 A): 0 out of 2 assignments used, quality = 0.00: ! HB2 ASN 128 - HD22 ASN 128 far 0 100 0 - 4.0-4.0 HB2 ASN 130 - HD22 ASN 128 far 0 68 0 - 5.2-5.6 Violated in 20 structures by 0.75 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 3.4-3.4 3.4=100 Violated in 0 structures by 0.00 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 - 5.7-5.8 H ALA 134 - HD22 ASN 128 far 0 65 0 - 8.1-8.5 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 3.4-3.5 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 3.6-3.7 4.1=88, 2.3/7620=53...(9) HB2 GLU 131 - H ASN 130 far 0 97 0 - 5.9-6.0 Violated in 0 structures by 0.00 A. Peak 7618 from nnoeabs.peaks (2.59, 8.68, 117.41 ppm; 4.43 A increased from 4.17 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 129 + H ASN 130 OK 100 100 100 100 4.3-4.4 4.1=100 Violated in 0 structures by 0.00 A. Peak 7619 from nnoeabs.peaks (2.17, 8.68, 117.41 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 129 + H ASN 130 OK 100 100 100 100 4.2-4.3 2.3/7617=85, 1.8/7620=80...(6) 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 3 assignments used, quality = 1.00: * HG3 PRO 129 + H ASN 130 OK 100 100 100 100 2.7-2.9 2.3/7617=84, 1.8/7619=77...(9) HG2 GLU 131 - H ASN 130 far 0 97 0 - 5.3-5.5 HG2 MET 113 - H ASN 130 far 0 96 0 - 9.8-10.4 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 3.9-3.9 3.0/7617=80, 2.3/7620=78...(9) HD3 PRO 129 + H ASN 130 OK 83 83 100 100 2.7-2.8 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 2.7-2.8 3.0/7617=78, 2.3/7620=76...(7) HD2 PRO 129 + H ASN 130 OK 83 83 100 100 3.9-3.9 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 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 7624 from nnoeabs.peaks (2.82, 8.68, 117.41 ppm; 3.40 A increased from 3.20 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 130 + H ASN 130 OK 100 100 100 100 3.3-3.4 4417=91, 1.8/7625=78...(16) HB2 ASN 128 + H ASN 130 OK 61 68 100 90 3.5-3.6 1.8/10539=48...(11) 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 2.1-2.2 4424=69, 1.8/4417=59...(14) Violated in 0 structures by 0.00 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 3.1-3.4 5.5=99, 7634/7625=97...(9) 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 4.6-4.8 3.4/7625=86, 10387=83...(8) HD22 ASN 128 - H ASN 130 far 10 100 10 - 5.1-5.4 Violated in 1 structures by 0.00 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 2.3-2.4 7643=79, 7646/7625=41...(14) 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 3.7-3.7 7657=83, 7659/7628=79...(14) HD21 ASN 128 + H ASN 130 OK 94 99 100 95 3.4-3.7 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 3.4-3.7 4410/7634=69, 4.4=68...(11) Violated in 0 structures by 0.00 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 3.3-3.5 3.4=100 HB2 ASN 128 - HD21 ASN 130 far 0 68 0 - 5.1-5.3 Violated in 0 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 = 0.98: * HB3 ASN 130 + HD21 ASN 130 OK 98 100 100 98 2.1-2.2 3.4=91, 4410/7632=42...(7) 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 - 6.7-7.3 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 3.9-4.1 4.4=85, 7632/1.7=84...(12) Violated in 0 structures by 0.00 A. Peak 7639 from nnoeabs.peaks (2.82, 7.00, 113.38 ppm; 4.19 A increased from 3.72 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 130 + HD22 ASN 130 OK 100 100 100 100 4.0-4.0 3.4=100 HB2 ASN 128 - HD22 ASN 130 far 0 68 0 - 6.8-7.0 Violated in 0 structures by 0.00 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 3.4-3.5 3.4=100 Violated in 0 structures by 0.00 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 2.3-2.4 7628=100, 7625/7646=48...(14) 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 3.5-3.5 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): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 130 + H GLU 131 OK 100 100 100 100 3.1-3.2 4423=88, 1.8/7646=75...(11) HB2 ASN 128 - H GLU 131 far 0 68 0 - 4.3-4.4 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 3.0-3.1 4430=80, 1.8/7645=72...(11) 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 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 7650 from nnoeabs.peaks (2.09, 8.18, 122.13 ppm; 3.71 A increased from 3.49 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 131 + H GLU 131 OK 100 100 100 100 3.6-3.6 4.0=79, 1.8/4447=67...(25) HB2 PRO 129 - H GLU 131 far 0 97 0 - 5.6-5.7 Violated in 0 structures by 0.00 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 2.4-2.4 1.8/7650=57, 4447=55...(26) HG3 GLU 131 + H GLU 131 OK 96 96 100 100 2.4-2.5 4461=77, 1.8/7652=60...(23) Violated in 0 structures by 0.00 A. Peak 7652 from nnoeabs.peaks (2.27, 8.18, 122.13 ppm; 3.61 A increased from 3.40 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 131 + H GLU 131 OK 100 100 100 100 3.5-3.6 1.8/4461=77, 2.9/7650=54...(21) HG3 PRO 129 - H GLU 131 far 0 97 0 - 5.1-5.2 Violated in 0 structures by 0.00 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 2.4-2.5 4461=82, 1.8/7652=60...(23) HB3 GLU 131 + H GLU 131 OK 95 96 100 100 2.4-2.4 1.8/7650=57, 4.0=53...(26) HG2 GLN 133 - H GLU 131 far 0 83 0 - 7.9-8.1 HG3 GLN 133 - H GLU 131 far 0 81 0 - 8.1-8.5 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 2.5-2.5 7659=100, 7661/7650=29...(19) HD21 ASN 128 + H GLU 131 OK 88 99 100 90 2.4-2.5 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; 4.81 A increased from 4.05 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 133 + H GLU 131 OK 100 100 100 100 4.6-4.7 7675=100, 7671/7659=91...(16) Violated in 0 structures by 0.00 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 3.7-3.7 7628/7659=85...(14) Violated in 0 structures by 0.00 A. Peak 7658 from nnoeabs.peaks (4.57, 7.73, 121.57 ppm; 4.44 A increased from 4.18 A): 1 out of 1 assignment used, quality = 0.99: * HA ASN 130 + H LEU 132 OK 99 100 100 99 4.3-4.4 3.6/7659=78...(8) Violated in 0 structures by 0.00 A. Peak 7659 from nnoeabs.peaks (8.18, 7.73, 121.57 ppm; 3.03 A): 1 out of 1 assignment used, quality = 0.98: * H GLU 131 + H LEU 132 OK 98 100 100 98 2.5-2.5 7654=48, 7650/7661=27...(19) 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; 4.06 A increased from 3.61 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 131 + H LEU 132 OK 100 100 100 100 4.0-4.0 4.6=67, 7650/7659=65...(14) HB2 PRO 129 - H LEU 132 far 0 97 0 - 5.7-5.8 Violated in 0 structures by 0.00 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 3.8-3.9 1.8/7661=69, 4.6=57...(17) HG3 GLU 131 + H LEU 132 OK 95 96 100 100 2.4-2.6 1.8/7663=66...(18) 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 5 assignments used, quality = 1.00: * HG2 GLU 131 + H LEU 132 OK 100 100 100 100 2.5-2.6 7652/7659=70...(19) HG3 PRO 129 - H LEU 132 far 0 97 0 - 6.0-6.1 HG2 MET 113 - H LEU 132 far 0 76 0 - 8.5-9.1 HB3 MET 113 - H LEU 132 far 0 100 0 - 9.2-9.9 HG2 GLU 120 - H LEU 132 far 0 71 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 7664 from nnoeabs.peaks (2.44, 7.73, 121.57 ppm; 3.84 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLU 131 + H LEU 132 OK 100 100 100 100 2.4-2.6 1.8/7663=66...(18) HB3 GLU 131 + H LEU 132 OK 95 96 100 100 3.8-3.9 1.8/7661=69, 4.6=57...(17) HG3 GLN 133 - H LEU 132 far 0 81 0 - 7.1-7.2 HG2 GLN 133 - H LEU 132 far 0 83 0 - 7.3-7.4 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 2.7-2.8 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 2.6-2.7 3.6=73, 1.8/7667=71...(14) 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 = 0.99: * HB3 LEU 132 + H LEU 132 OK 99 100 100 99 2.4-2.4 3.6=69, 1.8/7666=68...(14) HB ILE 136 - H LEU 132 far 0 96 0 - 7.5-7.7 HG13 ILE 83 - H LEU 132 far 0 97 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 7668 from nnoeabs.peaks (1.38, 7.73, 121.57 ppm; 4.58 A increased from 3.67 A): 1 out of 1 assignment used, quality = 1.00: * HG LEU 132 + H LEU 132 OK 100 100 100 100 4.4-4.4 4494=90, 3.0/7667=87...(13) Violated in 0 structures by 0.00 A. Peak 7669 from nnoeabs.peaks (0.40, 7.73, 121.57 ppm; 4.29 A increased from 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=95, 3.2/7667=78...(14) Violated in 0 structures by 0.00 A. Peak 7670 from nnoeabs.peaks (0.59, 7.73, 121.57 ppm; 4.21 A increased from 3.55 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 132 + H LEU 132 OK 100 100 100 100 4.1-4.2 4.1=100 Violated in 0 structures by 0.00 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 3.0-3.0 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 4.1-4.5 7712=100, 7714/7671=98...(14) HD21 ASN 128 + H LEU 132 OK 61 65 100 94 4.5-4.6 10373/7659=39...(11) 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; 4.17 A increased from 3.71 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 130 + H GLN 133 OK 100 100 100 100 4.0-4.1 4414=90, 7658/7671=54...(10) Violated in 0 structures by 0.00 A. Peak 7675 from nnoeabs.peaks (8.18, 8.04, 118.25 ppm; 4.74 A increased from 4.21 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 131 + H GLN 133 OK 100 100 100 100 4.6-4.7 7655=96, 7659/7671=90...(16) Violated in 0 structures by 0.00 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 4.5-4.7 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 3.0-3.0 7671=100, 7667/7680=45...(18) HD21 ASN 128 - H GLN 133 far 0 99 0 - 7.0-7.0 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 3.8-3.8 3.8=100 Violated in 0 structures by 0.00 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 2.3-2.4 3.8=77, 7667/7671=56...(21) HB ILE 136 - H GLN 133 far 0 96 0 - 5.2-5.3 HG13 ILE 83 - H GLN 133 far 0 97 0 - 9.0-9.3 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 1 assignment used, quality = 1.00: * HG LEU 132 + H GLN 133 OK 100 100 100 100 3.0-3.1 2.1/7682=72, 3.0/7680=68...(17) 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 3.7-3.8 4509=86, 2.1/7681=68...(20) Violated in 0 structures by 0.00 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 4.1-4.1 2.1/7682=79, 2.1/7681=77...(19) 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 2 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 - 8.1-8.3 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 2.6-2.8 4.0=53, 7716/7714=48...(25) * HB2 GLN 133 + H GLN 133 OK 99 100 100 99 2.3-2.5 4.0=53, 1.8/4540=31...(24) 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 2.6-2.8 4.0=53, 7717/7714=48...(26) HB2 GLN 133 + H GLN 133 OK 99 100 100 99 2.3-2.5 4.0=53, 1.8/4540=31...(24) Violated in 0 structures by 0.00 A. Peak 7687 from nnoeabs.peaks (2.42, 8.04, 118.25 ppm; 4.55 A increased from 3.83 A): 2 out of 3 assignments used, quality = 1.00: HG3 GLN 133 + H GLN 133 OK 100 100 100 100 4.3-4.5 4.5=100 * HG2 GLN 133 + H GLN 133 OK 100 100 100 100 4.6-4.6 4.5=100 HG3 GLU 131 - H GLN 133 far 0 83 0 - 5.4-5.6 Violated in 0 structures by 0.00 A. Peak 7688 from nnoeabs.peaks (2.42, 8.04, 118.25 ppm; 4.55 A increased from 3.83 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLN 133 + H GLN 133 OK 100 100 100 100 4.3-4.5 4.5=100 HG2 GLN 133 + H GLN 133 OK 100 100 100 100 4.6-4.6 4.5=100 HG3 GLU 131 - H GLN 133 far 0 81 0 - 5.4-5.6 Violated in 0 structures by 0.00 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 2.8-3.0 3.2=100 HD21 ASN 128 - H GLN 133 far 0 65 0 - 7.0-7.0 Violated in 0 structures by 0.00 A. Peak 7692 from nnoeabs.peaks (7.85, 8.04, 118.25 ppm; 4.56 A increased from 4.30 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 135 + H GLN 133 OK 100 100 100 100 4.4-4.5 7724/7714=91, 7729=90...(22) 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 3.1-3.2 7703/1.7=87, 4559/3.5=68...(9) HA THR 110 - HE21 GLN 133 far 0 83 0 - 9.7-11.1 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 4.0-4.3 4.5=100 HB3 GLN 133 + HE21 GLN 133 OK 100 100 100 100 4.2-4.4 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: * HB3 GLN 133 + HE21 GLN 133 OK 100 100 100 100 4.2-4.4 4.5=100 HB2 GLN 133 + HE21 GLN 133 OK 100 100 100 100 4.0-4.3 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 96 100 100 96 2.1-2.1 3.5=70, 7706/1.7=59...(8) * HG2 GLN 133 + HE21 GLN 133 OK 92 100 100 92 3.3-3.3 3.5=70, ~7707=37...(5) Violated in 0 structures by 0.00 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 96 100 100 96 2.1-2.1 3.5=70, 7707/1.7=59...(8) HG2 GLN 133 + HE21 GLN 133 OK 92 100 100 92 3.3-3.3 3.5=70, ~7707=37...(5) Violated in 0 structures by 0.00 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 = 0.99: * HA GLN 133 + HE22 GLN 133 OK 99 100 100 99 3.8-4.2 7695/1.7=64, 4525=64...(10) HA THR 110 - HE22 GLN 133 far 0 83 0 - 8.7-11.7 Violated in 3 structures by 0.03 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 4.3-5.2 4.5=100 HB3 GLN 133 + HE22 GLN 133 OK 100 100 100 100 4.5-5.3 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: * HB3 GLN 133 + HE22 GLN 133 OK 100 100 100 100 4.5-5.3 4.5=100 HB2 GLN 133 + HE22 GLN 133 OK 100 100 100 100 4.3-5.2 4.5=100 Violated in 0 structures by 0.00 A. Peak 7706 from nnoeabs.peaks (2.42, 7.79, 114.47 ppm; 3.52 A increased from 2.96 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLN 133 + HE22 GLN 133 OK 100 100 100 100 3.4-3.4 3.5=99, 7698/1.7=42...(10) ! HG2 GLN 133 - HE22 GLN 133 far 0 100 0 - 4.0-4.0 Violated in 0 structures by 0.00 A. Peak 7707 from nnoeabs.peaks (2.42, 7.79, 114.47 ppm; 3.52 A increased from 2.96 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 133 + HE22 GLN 133 OK 100 100 100 100 3.4-3.4 3.5=99, 7699/1.7=42...(10) HG2 GLN 133 - HE22 GLN 133 far 0 100 0 - 4.0-4.0 Violated in 0 structures by 0.00 A. Peak 7708 from nnoeabs.peaks (6.81, 7.79, 114.47 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 133 + HE22 GLN 133 OK 100 100 100 100 1.7-1.7 1.7=100 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; 5.43 A increased from 4.57 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 130 + H ALA 134 OK 100 100 100 100 5.1-5.3 7674/7714=89...(8) Violated in 0 structures by 0.00 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 3.3-3.6 4574/7723=81, 4438=44...(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 4.1-4.5 7671/7714=98...(14) HD21 ASN 128 - H ALA 134 far 0 99 0 - 7.1-7.4 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 4.1-4.7 3.6/7714=93...(14) 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 = 0.99: * H GLN 133 + H ALA 134 OK 99 100 100 99 2.8-3.0 3.2=79, 4.0/7717=30...(25) Violated in 3 structures by 0.00 A. Peak 7715 from nnoeabs.peaks (3.83, 7.69, 119.76 ppm; 3.74 A increased from 3.52 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 133 + H ALA 134 OK 100 100 100 100 3.5-3.6 3.6=100 HB2 SER 127 - H ALA 134 far 0 97 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 7716 from nnoeabs.peaks (2.14, 7.69, 119.76 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: HB3 GLN 133 + H ALA 134 OK 100 100 100 100 2.3-2.7 2.9/4566=43, 4.0/7714=41...(26) ! HB2 GLN 133 - H ALA 134 far 15 100 15 - 3.6-4.0 Violated in 0 structures by 0.00 A. Peak 7717 from nnoeabs.peaks (2.14, 7.69, 119.76 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 133 + H ALA 134 OK 100 100 100 100 2.3-2.7 2.9/4566=43, 4.0/7714=41...(26) HB2 GLN 133 - H ALA 134 far 15 100 15 - 3.6-4.0 Violated in 0 structures by 0.00 A. Peak 7718 from nnoeabs.peaks (2.42, 7.69, 119.76 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.85: HG3 GLN 133 + H ALA 134 OK 85 100 85 100 3.8-4.7 4557=100, 2.9/7716=71...(25) ! HG2 GLN 133 - H ALA 134 far 0 100 0 - 4.5-4.6 HG3 GLU 131 - H ALA 134 far 0 83 0 - 5.9-6.3 Violated in 3 structures by 0.12 A. Peak 7719 from nnoeabs.peaks (2.42, 7.69, 119.76 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.85: * HG3 GLN 133 + H ALA 134 OK 85 100 85 100 3.8-4.7 4566=100, 2.9/7716=71...(25) HG2 GLN 133 - H ALA 134 far 0 100 0 - 4.5-4.6 HG3 GLU 131 - H ALA 134 far 0 81 0 - 5.9-6.3 Violated in 3 structures by 0.12 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 2.7-2.8 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 2.0-2.2 4575=100, 4578/7724=35...(16) 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 = 0.99: * H ALA 135 + H ALA 134 OK 99 100 100 99 2.7-3.0 7731=78, 4578/7723=56...(25) Violated in 3 structures by 0.00 A. Peak 7725 from nnoeabs.peaks (8.22, 7.69, 119.76 ppm; 4.48 A increased from 3.99 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 136 + H ALA 134 OK 100 100 100 100 4.2-4.3 7741=100, 7743/7724=88...(26) Violated in 0 structures by 0.00 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 4.5-4.8 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 3.4-3.6 4586/4587=78...(15) HA LYS 24 - H TRP 17 far 0 33 0 - 9.8-18.2 Violated in 0 structures by 0.00 A. Peak 7729 from nnoeabs.peaks (8.04, 7.85, 122.13 ppm; 4.72 A increased from 4.44 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 133 + H ALA 135 OK 100 100 100 100 4.4-4.5 7692=100, 7714/7724=93...(22) H ILE 58 - H TRP 17 far 0 40 0 - 7.4-13.4 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 4.4-4.5 3.6/7724=86...(20) HB2 SER 127 - H ALA 135 far 0 97 0 - 7.7-8.4 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 2.7-3.0 7724=100, 4575/4578=64...(26) HD21 ASN 128 - H ALA 135 far 0 65 0 - 8.1-8.3 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 3.5-3.6 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 1 assignment used, quality = 1.00: * QB ALA 134 + H ALA 135 OK 100 100 100 100 2.5-2.6 4578=100, 7723/7724=52...(16) Violated in 0 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 2.8-2.8 2.8=100 HA THR 18 - H TRP 17 far 0 21 0 - 4.5-6.2 HA SER 138 - H ALA 135 far 0 100 0 - 7.2-7.7 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 2.2-2.2 4587=100, 7745/7743=38...(20) HG3 ARG 55 - H TRP 17 far 0 27 0 - 8.2-16.2 HG2 ARG 55 - H TRP 17 far 0 29 0 - 8.4-16.7 HB3 LEU 79 - H ALA 135 far 0 65 0 - 8.7-9.0 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 2.7-2.8 3.1=100 H ARG 141 - H ALA 135 far 0 90 0 - 9.3-9.8 H MET 11 - H TRP 17 far 0 40 0 - 9.7-14.3 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 4.2-4.4 7757=100, 7759/7743=85...(21) H GLY 15 - H TRP 17 lone 0 40 60 1 2.5-6.2 H LYS 61 - H TRP 17 far 0 24 0 - 9.3-14.3 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 4.4-4.5 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 - 9.4-10.3 HB2 SER 127 - H ILE 136 far 0 97 0 - 9.5-9.7 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 4.2-4.3 7725=85, 7724/7743=83...(26) Violated in 3 structures by 0.01 A. Peak 7742 from nnoeabs.peaks (4.21, 8.22, 118.96 ppm; 5.88 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 134 + H ILE 136 OK 100 100 100 100 4.4-4.6 3.6/7743=98...(15) 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 2.7-2.8 3.1=99 H THR 110 - H ILE 136 far 0 60 0 - 9.6-10.6 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 3 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 - 6.8-7.1 HA ARG 140 - H ILE 136 far 0 92 0 - 8.4-9.1 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 2.5-2.6 4590=86, 10319/7748=51...(19) HB3 LEU 79 - H ILE 136 far 0 65 0 - 8.6-8.9 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 2.8-2.8 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 2.4-2.4 4603=75, 2.5/4635=51...(41) HB3 LEU 132 - H ILE 136 far 0 96 0 - 6.0-6.0 HG13 ILE 83 - H ILE 136 far 0 100 0 - 6.3-6.6 HB2 ARG 140 - H ILE 136 far 0 92 0 - 7.3-7.9 HB3 ARG 140 - H ILE 136 far 0 83 0 - 8.4-9.0 HB3 ARG 141 - H ILE 136 far 0 73 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 7748 from nnoeabs.peaks (0.88, 8.22, 118.96 ppm; 3.10 A): 1 out of 3 assignments used, quality = 0.59: QG2 ILE 83 + H ILE 136 OK 59 65 100 90 2.9-3.2 10319/7745=56...(11) ! QG2 ILE 136 - H ILE 136 far 0 100 0 - 3.7-3.7 QG2 VAL 80 - H ILE 136 far 0 97 0 - 5.4-5.5 Violated in 4 structures by 0.01 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 2.9-3.1 4619=72, 2.1/4635=66...(34) Violated in 0 structures by 0.00 A. Peak 7750 from nnoeabs.peaks (1.65, 8.22, 118.96 ppm; 3.15 A): 0 out of 3 assignments used, quality = 0.00: ! HG13 ILE 136 - H ILE 136 far 0 100 0 - 3.9-4.0 HG2 ARG 140 - H ILE 136 far 0 100 0 - 6.0-6.5 HG3 ARG 141 - H ILE 136 far 0 60 0 - 8.6-11.1 Violated in 20 structures by 0.77 A. Peak 7751 from nnoeabs.peaks (0.76, 8.22, 118.96 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 136 + H ILE 136 OK 100 100 100 100 2.1-2.4 4635=100, 2.5/7747=67...(41) QD1 LEU 79 - H ILE 136 far 0 71 0 - 6.9-7.3 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 2.6-2.8 7759=100, 7761/7747=49...(22) 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 3.9-4.4 7776/7759=98...(15) 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; 4.25 A increased from 4.00 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 133 + H ASP 137 OK 100 100 100 100 3.9-4.2 9601=91, 4528/7761=72...(16) Violated in 0 structures by 0.00 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 3.5-3.7 4571=100, 4573/7768=67...(15) HA ARG 141 - H ASP 137 far 0 63 0 - 8.0-8.8 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 1 assignment used, quality = 1.00: * H ALA 135 + H ASP 137 OK 100 100 100 100 4.2-4.4 7737=93, 7743/7759=83...(22) Violated in 0 structures by 0.00 A. Peak 7758 from nnoeabs.peaks (4.26, 8.45, 121.14 ppm; 4.86 A increased from 3.89 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 135 + H ASP 137 OK 100 100 100 100 4.6-4.8 3.6/7759=85, 2.8/7757=76...(11) HA SER 138 - H ASP 137 far 0 100 0 - 5.2-5.5 HA ARG 140 - H ASP 137 far 0 92 0 - 6.9-7.6 HA ARG 141 - H ASP 137 far 0 73 0 - 8.0-8.8 Violated in 0 structures by 0.00 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 2.6-2.8 7752=98, 7747/7761=48...(22) H ARG 141 - H ASP 137 far 0 90 0 - 5.8-6.3 H GLU 142 - H ASP 137 far 0 71 0 - 7.9-8.5 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 2.4-2.6 4610=70, 2.1/7762=61...(30) HB2 ARG 140 - H ASP 137 far 0 92 0 - 5.0-6.4 HB3 ARG 140 - H ASP 137 far 0 83 0 - 6.3-7.0 HB3 ARG 141 - H ASP 137 far 0 73 0 - 6.5-7.5 HB3 LEU 132 - H ASP 137 far 0 96 0 - 7.7-8.0 HG13 ILE 83 - H ASP 137 far 0 100 0 - 8.7-9.0 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 3.1-3.3 4618=90, 2.1/7761=66...(33) QG2 ILE 83 - H ASP 137 far 0 65 0 - 4.6-4.9 QG2 VAL 80 - H ASP 137 far 0 97 0 - 7.5-7.6 Violated in 1 structures by 0.00 A. Peak 7763 from nnoeabs.peaks (0.99, 8.45, 121.14 ppm; 4.95 A increased from 4.17 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 136 + H ASP 137 OK 100 100 100 100 4.7-4.8 2.3/7762=99, 4626=97...(26) Violated in 0 structures by 0.00 A. Peak 7764 from nnoeabs.peaks (1.65, 8.45, 121.14 ppm; 4.90 A increased from 3.92 A): 2 out of 3 assignments used, quality = 1.00: HG2 ARG 140 + H ASP 137 OK 100 100 100 100 4.1-4.7 11574/7762=74...(22) * HG13 ILE 136 + H ASP 137 OK 100 100 100 100 5.0-5.2 2.3/7762=98, 2.9/7761=94...(26) HG3 ARG 141 - H ASP 137 far 0 60 0 - 6.1-9.2 Violated in 0 structures by 0.00 A. Peak 7765 from nnoeabs.peaks (0.76, 8.45, 121.14 ppm; 4.03 A increased from 3.79 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 136 + H ASP 137 OK 100 100 100 100 3.7-3.9 4642=100, 2.5/7761=84...(32) QD1 LEU 79 - H ASP 137 far 0 71 0 - 8.9-9.3 Violated in 0 structures by 0.00 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 2.8-2.8 2.9=100 HA ASN 84 - H ASP 137 far 0 60 0 - 7.9-8.4 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 2.2-2.3 4652=97, 1.8/7768=73...(15) HB2 ASN 84 - H ASP 137 far 0 83 0 - 9.8-10.1 Violated in 0 structures by 0.00 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 2.7-3.0 4658=80, 1.8/7767=64...(16) HG3 MET 113 - H ASP 137 far 0 100 0 - 9.5-10.3 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 2.6-2.9 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 4.0-4.3 7788=100, 7790/7776=97...(14) H ILE 83 - H ASP 137 far 0 65 0 - 9.6-9.8 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 4.1-4.3 4573/7779=99...(9) HA ARG 141 - H SER 138 far 0 63 0 - 7.1-7.6 Violated in 0 structures by 0.00 A. Peak 7773 from nnoeabs.peaks (4.26, 8.14, 115.13 ppm; 3.15 A): 1 out of 5 assignments used, quality = 1.00: HA SER 138 + H SER 138 OK 100 100 100 100 2.8-2.8 2.9=100 ! HA ALA 135 - H SER 138 far 0 100 0 - 3.6-3.9 HA ARG 140 - H SER 138 far 0 92 0 - 6.8-7.3 HA ARG 141 - H SER 138 far 0 73 0 - 7.1-7.6 HA GLU 142 - H SER 138 far 0 95 0 - 8.4-9.7 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 3.9-4.4 7753=100, 7759/7776=98...(15) H ARG 141 + H SER 138 OK 79 90 100 88 4.7-5.0 7837/9698=50...(5) H GLU 142 - H SER 138 far 0 71 0 - 6.1-6.9 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 4.1-4.6 3.6/7776=84...(16) Violated in 0 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 = 0.99: * H ASP 137 + H SER 138 OK 99 100 100 99 2.6-2.9 3.2=82, 7768/7779=42...(17) Violated in 0 structures by 0.00 A. Peak 7777 from nnoeabs.peaks (4.46, 8.14, 115.13 ppm; 3.65 A increased from 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=100 HA ASN 84 - H SER 138 far 0 60 0 - 6.5-7.0 Violated in 0 structures by 0.00 A. Peak 7778 from nnoeabs.peaks (2.69, 8.14, 115.13 ppm; 3.82 A increased from 3.39 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 137 + H SER 138 OK 100 100 100 100 3.4-3.8 1.8/7779=87...(14) HB2 ASN 84 - H SER 138 far 0 83 0 - 8.8-9.1 Violated in 1 structures by 0.00 A. Peak 7779 from nnoeabs.peaks (2.74, 8.14, 115.13 ppm; 3.29 A): 1 out of 1 assignment used, quality = 0.99: * HB3 ASP 137 + H SER 138 OK 99 100 100 99 2.4-2.8 4662=57, 7768/7776=56...(15) Violated in 0 structures by 0.00 A. Peak 7780 from nnoeabs.peaks (4.26, 8.14, 115.13 ppm; 3.15 A): 1 out of 5 assignments used, quality = 1.00: * HA SER 138 + H SER 138 OK 100 100 100 100 2.8-2.8 2.9=100 HA ALA 135 - H SER 138 far 0 100 0 - 3.6-3.9 HA ARG 140 - H SER 138 far 0 96 0 - 6.8-7.3 HA ARG 141 - H SER 138 far 0 65 0 - 7.1-7.6 HA GLU 142 - H SER 138 far 0 90 0 - 8.4-9.7 Violated in 0 structures by 0.00 A. Peak 7781 from nnoeabs.peaks (4.00, 8.14, 115.13 ppm; 2.97 A): 1 out of 3 assignments used, quality = 0.94: HB3 SER 138 + H SER 138 OK 94 100 100 94 2.1-2.2 4.0=42, 4666/2.9=25...(16) ! HB2 SER 138 - H SER 138 far 5 100 5 - 3.2-3.5 HA3 GLY 143 - H SER 138 far 0 71 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 7782 from nnoeabs.peaks (4.00, 8.14, 115.13 ppm; 2.97 A): 1 out of 3 assignments used, quality = 0.94: * HB3 SER 138 + H SER 138 OK 94 100 100 94 2.1-2.2 4.0=42, 4666/2.9=25...(16) HB2 SER 138 - H SER 138 far 5 100 5 - 3.2-3.5 HA3 GLY 143 - H SER 138 far 0 71 0 - 9.4-12.6 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 2.6-2.8 7790=100, 7788/7776=35...(13) H ILE 83 - H SER 138 far 0 65 0 - 9.6-10.0 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): 1 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 far 0 100 0 - 4.5-5.0 HA ARG 140 - H ASN 139 far 0 92 0 - 5.0-5.2 HA ARG 141 - H ASN 139 far 0 73 0 - 6.5-6.9 HA GLU 142 - H ASN 139 far 0 95 0 - 7.1-8.0 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 3.4-3.5 4599=91, 4612/9727=54...(15) Violated in 0 structures by 0.00 A. Peak 7788 from nnoeabs.peaks (8.45, 7.93, 119.91 ppm; 4.29 A increased from 4.04 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 137 + H ASN 139 OK 100 100 100 100 4.0-4.3 7776/7790=82...(14) Violated in 0 structures by 0.00 A. Peak 7789 from nnoeabs.peaks (4.46, 7.93, 119.91 ppm; 4.21 A increased from 3.96 A): 1 out of 2 assignments used, quality = 0.99: * HA ASP 137 + H ASN 139 OK 99 100 100 99 3.9-4.2 3.6/7790=70, 7814/3.1=68...(8) HA ASN 84 - H ASN 139 far 0 60 0 - 6.1-6.5 Violated in 1 structures by 0.00 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 2.6-2.8 7783=88, 7776/7788=32...(13) Violated in 0 structures by 0.00 A. Peak 7791 from nnoeabs.peaks (4.26, 7.93, 119.91 ppm; 3.78 A): 1 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 far 0 100 0 - 4.5-5.0 HA ARG 140 - H ASN 139 far 0 96 0 - 5.0-5.2 HA ARG 141 - H ASN 139 far 0 65 0 - 6.5-6.9 HA GLU 142 - H ASN 139 far 0 90 0 - 7.1-8.0 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 3 assignments used, quality = 1.00: HB3 SER 138 + H ASN 139 OK 98 100 100 98 3.0-3.5 7782/7790=64, 4.7=46...(15) * HB2 SER 138 + H ASN 139 OK 95 100 100 95 3.1-3.6 4.0/7790=47, 4.7=46...(11) HA3 GLY 143 - H ASN 139 far 0 71 0 - 6.9-11.0 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 3 assignments used, quality = 1.00: * HB3 SER 138 + H ASN 139 OK 98 100 100 98 3.0-3.5 7782/7790=64, 4.7=46...(15) HB2 SER 138 + H ASN 139 OK 95 100 100 95 3.1-3.6 4.0/7790=47, 4.7=46...(11) HA3 GLY 143 - H ASN 139 far 0 71 0 - 6.9-11.0 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 1 assignment used, quality = 1.00: * HA ASN 139 + H ASN 139 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 7795 from nnoeabs.peaks (2.82, 7.93, 119.91 ppm; 3.09 A): 1 out of 2 assignments used, quality = 0.97: * HB2 ASN 139 + H ASN 139 OK 97 100 100 97 2.2-2.4 4.0=47, 1.8/4696=35...(19) HB3 ASN 139 - H ASN 139 far 0 85 0 - 3.5-3.6 Violated in 0 structures by 0.00 A. Peak 7796 from nnoeabs.peaks (2.80, 7.93, 119.91 ppm; 3.02 A): 1 out of 3 assignments used, quality = 0.81: HB2 ASN 139 + H ASN 139 OK 81 85 100 96 2.2-2.4 4.0=44, 1.8/4696=34...(18) ! HB3 ASN 139 - H ASN 139 far 0 100 0 - 3.5-3.6 HB3 ASN 84 - H ASN 139 far 0 76 0 - 8.4-9.0 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 2.4-2.7 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 2 assignments used, quality = 1.00: * HA ASN 139 + HD21 ASN 139 OK 100 100 100 100 2.9-4.1 7808/1.7=80, 4.5=70...(10) HA LEU 87 - HD21 ASN 139 far 0 97 0 - 9.4-11.3 Violated in 4 structures by 0.01 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 2.4-3.6 3.5=100 HB3 ASN 139 + HD21 ASN 139 OK 64 85 75 100 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 = 0.96: HB2 ASN 139 + HD21 ASN 139 OK 85 85 100 100 2.4-3.6 3.5=100 * HB3 ASN 139 + HD21 ASN 139 OK 75 100 75 100 3.5-4.1 3.5=100 HB3 ASN 84 - HD21 ASN 139 far 0 76 0 - 5.8-6.9 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 - 5.9-7.4 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 2 assignments used, quality = 0.99: * HA ASN 139 + HD22 ASN 139 OK 99 100 100 99 3.2-3.9 7802/1.7=70, 4.5=62...(11) HA LEU 87 - HD22 ASN 139 far 0 97 0 - 9.2-11.2 Violated in 4 structures by 0.01 A. Peak 7809 from nnoeabs.peaks (2.82, 7.89, 114.43 ppm; 3.64 A increased from 3.42 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 139 + HD22 ASN 139 OK 100 100 100 100 2.4-3.6 3.5=100 HB3 ASN 139 + HD22 ASN 139 OK 21 85 25 100 3.5-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 7810 from nnoeabs.peaks (2.80, 7.89, 114.43 ppm; 3.74 A increased from 3.33 A): 2 out of 3 assignments used, quality = 0.89: HB2 ASN 139 + HD22 ASN 139 OK 85 85 100 100 2.4-3.6 3.5=100 * HB3 ASN 139 + HD22 ASN 139 OK 25 100 25 100 3.5-4.1 3.5=100 HB3 ASN 84 - HD22 ASN 139 far 0 76 0 - 5.5-7.0 Violated in 0 structures by 0.00 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 4.0-4.4 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 = 0.99: * HA ASP 137 + H ARG 140 OK 99 100 100 99 3.1-3.7 7789/3.1=46...(13) HA ASN 84 - H ARG 140 far 0 60 0 - 8.4-8.7 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 4.0-4.7 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): 1 out of 5 assignments used, quality = 0.96: HA ARG 140 + H ARG 140 OK 96 96 100 100 2.8-2.8 2.9=100 ! HA SER 138 - H ARG 140 far 0 100 0 - 4.3-5.2 HA ARG 141 - H ARG 140 far 0 65 0 - 5.2-5.4 HA GLU 142 - H ARG 140 far 0 90 0 - 6.8-7.1 HA ALA 135 - H ARG 140 far 0 100 0 - 6.9-7.4 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 2.4-2.7 3.1=100 Violated in 0 structures by 0.00 A. Peak 7818 from nnoeabs.peaks (4.65, 7.99, 120.42 ppm; 3.70 A increased from 3.29 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 139 + H ARG 140 OK 100 100 100 100 3.5-3.6 3.6=100 HG1 THR 110 - H ARG 140 far 0 99 0 - 8.9-11.3 Violated in 0 structures by 0.00 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 99 100 100 99 2.4-3.0 7795/3.1=61, 4.6=46...(18) HB3 ASN 139 + H ARG 140 OK 84 85 100 99 2.8-3.8 4.6=46, ~7796=34...(19) 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 2 assignments used, quality = 1.00: * HB3 ASN 139 + H ARG 140 OK 99 100 100 99 2.8-3.8 4.6=50, ~7796=36...(19) HB2 ASN 139 + H ARG 140 OK 84 85 100 99 2.4-3.0 7796/3.1=64, 4.6=50...(18) Violated in 0 structures by 0.00 A. Peak 7822 from nnoeabs.peaks (7.89, 7.99, 120.42 ppm; 6.08 A increased from 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 7808/3.6=95, ~10491=71...(8) Violated in 0 structures by 0.00 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 2.8-2.8 2.9=100 HA SER 138 - H ARG 140 far 0 96 0 - 4.3-5.2 HA GLU 142 - H ARG 140 far 0 63 0 - 6.8-7.1 HA ALA 135 - H ARG 140 far 0 92 0 - 6.9-7.4 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 3 assignments used, quality = 1.00: * HB2 ARG 140 + H ARG 140 OK 100 100 100 100 2.6-2.8 4713=58, 1.8/4723=49...(31) HB ILE 136 - H ARG 140 far 0 92 0 - 5.5-5.8 HG13 ILE 83 - H ARG 140 far 0 95 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 7825 from nnoeabs.peaks (1.89, 7.99, 120.42 ppm; 3.60 A increased from 2.88 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 140 + H ARG 140 OK 100 100 100 100 3.6-3.6 4723=99, 1.8/4713=75...(35) HB3 ARG 141 - H ARG 140 far 0 100 0 - 4.4-4.8 HB ILE 136 - H ARG 140 far 0 83 0 - 5.5-5.8 HB2 ARG 144 - H ARG 140 far 0 83 0 - 8.5-13.7 HG13 ILE 83 - H ARG 140 far 0 78 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 7826 from nnoeabs.peaks (1.65, 7.99, 120.42 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 140 + H ARG 140 OK 100 100 100 100 1.9-2.2 1.8/7827=76, 4732=76...(39) HG3 ARG 141 - H ARG 140 far 0 63 0 - 4.9-6.9 HG13 ILE 136 - H ARG 140 far 0 100 0 - 6.5-7.0 Violated in 0 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 2.5-2.9 1.8/7826=64, 4741=63...(39) HB3 ARG 144 - H ARG 140 far 0 97 0 - 6.7-12.5 HB3 ARG 109 - H ARG 140 far 0 87 0 - 8.3-9.6 HB ILE 83 - H ARG 140 far 0 95 0 - 8.4-8.7 Violated in 0 structures by 0.00 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 4.3-4.5 2.9/7827=88, 3.4/7824=85...(36) HD3 ARG 140 + H ARG 140 OK 99 99 100 100 4.1-4.8 2.9/7827=88, 3.4/7824=85...(39) HD3 ARG 141 - H ARG 140 far 4 89 5 - 4.5-7.9 HD2 ARG 141 - H ARG 140 far 0 81 0 - 5.8-8.4 Violated in 0 structures by 0.00 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 4.1-4.8 2.9/7827=88, 3.4/7824=85...(39) HD2 ARG 140 + H ARG 140 OK 99 99 100 100 4.3-4.5 2.9/7827=88, 3.4/7824=85...(37) HD3 ARG 141 - H ARG 140 far 5 97 5 - 4.5-7.9 HD2 ARG 141 - H ARG 140 far 0 93 0 - 5.8-8.4 HD3 ARG 144 - H ARG 140 far 0 65 0 - 7.6-13.5 Violated in 0 structures by 0.00 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 2.5-2.8 3.2=100 H GLU 142 - H ARG 140 far 0 98 0 - 4.0-4.4 H ILE 136 - H ARG 140 far 0 90 0 - 6.1-6.4 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 2.5-2.8 3.2=100 H ARG 145 - H ARG 141 far 0 93 0 - 8.2-13.3 Violated in 0 structures by 0.00 A. Peak 7833 from nnoeabs.peaks (4.28, 8.20, 121.17 ppm; 3.72 A increased from 3.13 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 140 + H ARG 141 OK 100 100 100 100 3.5-3.6 3.6=100 HA SER 138 + H ARG 141 OK 85 96 100 89 3.7-4.0 10469/7841=42...(10) HA GLU 142 - H ARG 141 far 0 63 0 - 5.1-5.4 HA ALA 135 - H ARG 141 far 0 92 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 7834 from nnoeabs.peaks (1.93, 8.20, 121.17 ppm; 4.15 A increased from 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 4721=92, 7824/3.2=78...(20) HB ILE 136 - H ARG 141 far 0 92 0 - 7.3-7.8 Violated in 2 structures by 0.00 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 2.1-2.4 1.8/7841=71, 4.0=70...(19) * HB3 ARG 140 + H ARG 141 OK 95 100 95 100 3.5-3.9 4706/3.6=56, 1.8/4721=54...(17) HB2 ARG 144 - H ARG 141 far 0 83 0 - 6.9-12.0 HB ILE 136 - H ARG 141 far 0 83 0 - 7.3-7.8 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 1.9-4.3 1.8/7837=77, 7826/3.2=75...(22) HG3 ARG 141 + H ARG 141 OK 63 63 100 100 2.6-4.3 2.8/7841=77, 1.8/7843=71...(18) HG13 ILE 136 - H ARG 141 far 0 100 0 - 8.8-9.4 HB2 ARG 145 - H ARG 141 far 0 93 0 - 9.6-15.7 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 2.0-4.6 7827/3.2=78, 2.9/7834=66...(21) HB3 ARG 144 - H ARG 141 far 0 97 0 - 5.4-11.0 Violated in 2 structures by 0.02 A. Peak 7840 from nnoeabs.peaks (4.24, 8.20, 121.17 ppm; 3.56 A): 1 out of 5 assignments used, quality = 1.00: * HA ARG 141 + H ARG 141 OK 100 100 100 100 2.8-2.9 2.9=100 HA SER 138 - H ARG 141 poor 18 65 40 68 3.7-4.0 10469/7841=22...(10) HA GLU 142 - H ARG 141 far 0 97 0 - 5.1-5.4 HA ALA 135 - H ARG 141 far 0 73 0 - 8.0-8.5 HA ALA 134 - H ARG 141 far 0 63 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 7841 from nnoeabs.peaks (1.82, 8.20, 121.17 ppm; 3.66 A increased from 3.26 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 141 + H ARG 141 OK 100 100 100 100 2.7-3.6 4.0=74, 2.8/7843=42...(18) HD3 LYS 86 - H ARG 141 far 0 76 0 - 8.6-10.8 Violated in 0 structures by 0.00 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 2.1-2.4 1.8/7841=71, 4.0=70...(19) HB3 ARG 140 + H ARG 141 OK 95 100 95 100 3.5-3.9 4706/3.6=56, 1.8/4721=54...(17) HB2 ARG 144 - H ARG 141 far 0 90 0 - 6.9-12.0 HB ILE 136 - H ARG 141 far 0 73 0 - 7.3-7.8 Violated in 0 structures by 0.00 A. Peak 7843 from nnoeabs.peaks (1.61, 8.20, 121.17 ppm; 4.59 A increased from 4.32 A): 1 out of 4 assignments used, quality = 1.00: * HG2 ARG 141 + H ARG 141 OK 100 100 100 100 3.7-4.5 4772/2.9=91, 2.8/7841=83...(18) HG2 ARG 144 - H ARG 141 far 0 100 0 - 5.6-10.7 HG3 ARG 144 - H ARG 141 far 0 97 0 - 6.0-10.9 HG3 ARG 109 - H ARG 141 far 0 63 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 7844 from nnoeabs.peaks (1.68, 8.20, 121.17 ppm; 4.30 A increased from 3.83 A): 2 out of 5 assignments used, quality = 1.00: * HG3 ARG 141 + H ARG 141 OK 100 100 100 100 2.6-4.3 2.8/7841=76, 1.8/7843=70...(18) HG2 ARG 140 + H ARG 141 OK 63 63 100 100 1.9-4.3 1.8/7837=76, 2.9/7834=65...(22) HG13 ILE 136 - H ARG 141 far 0 60 0 - 8.8-9.4 HD2 LYS 86 - H ARG 141 far 0 87 0 - 8.9-10.0 HB2 ARG 145 - H ARG 141 far 0 93 0 - 9.6-15.7 Violated in 0 structures by 0.00 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: HD3 ARG 141 + H ARG 141 OK 100 100 100 100 2.5-5.6 3.5/7841=90, 3.0/7843=84...(20) * HD2 ARG 141 + H ARG 141 OK 95 100 95 100 3.8-5.9 3.5/7841=90, 3.0/7843=84...(20) HD3 ARG 140 + H ARG 141 OK 56 93 60 100 3.3-6.3 2.9/7837=87, 3.4/7834=85...(21) HD2 ARG 140 + H ARG 141 OK 48 81 60 100 3.6-6.4 2.9/7837=87, 3.4/7834=85...(23) HD2 ARG 144 - H ARG 141 far 9 87 10 - 4.9-11.5 HD3 ARG 144 - H ARG 141 far 0 95 0 - 5.8-11.4 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 2.5-5.6 3.5/7841=90, 3.0/7843=84...(20) HD2 ARG 141 + H ARG 141 OK 95 100 95 100 3.8-5.9 3.5/7841=90, 3.0/7843=84...(20) HD3 ARG 140 + H ARG 141 OK 58 97 60 100 3.3-6.3 2.9/7837=87, 3.4/7834=85...(21) HD2 ARG 140 + H ARG 141 OK 53 89 60 100 3.6-6.4 2.9/7837=87, 3.4/7834=85...(23) HD2 ARG 144 - H ARG 141 far 8 78 10 - 4.9-11.5 HD3 ARG 144 - H ARG 141 far 0 89 0 - 5.8-11.4 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 5 assignments used, quality = 1.00: HA GLU 142 + H GLU 142 OK 97 97 100 100 2.8-2.9 2.9=100 * HA ARG 141 + H GLU 142 OK 86 100 90 96 3.4-3.6 3.6=76, 3.0/7852=46...(7) HA SER 138 - H GLU 142 far 0 65 0 - 4.3-5.3 HA ALA 135 - H GLU 142 far 0 73 0 - 8.7-9.7 HA ALA 134 - H GLU 142 far 0 63 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 7851 from nnoeabs.peaks (1.82, 8.19, 120.42 ppm; 4.15 A increased from 3.91 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 141 + H GLU 142 OK 100 100 100 100 3.0-4.2 1.8/7852=90, 4.4=82...(11) HD3 LYS 86 - H GLU 142 far 0 76 0 - 7.6-9.8 Violated in 2 structures by 0.00 A. Peak 7852 from nnoeabs.peaks (1.89, 8.19, 120.42 ppm; 3.56 A): 1 out of 4 assignments used, quality = 0.95: * HB3 ARG 141 + H GLU 142 OK 95 100 100 95 2.6-3.2 1.8/7851=57, 4.4=52...(10) HB3 ARG 140 - H GLU 142 far 0 100 0 - 5.0-5.8 HB2 ARG 144 - H GLU 142 far 0 90 0 - 7.0-9.5 HB ILE 136 - H GLU 142 far 0 73 0 - 9.5-10.0 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 3.7-5.3 2.8/7852=97, 4772/3.6=95...(15) HG2 ARG 144 - H GLU 142 far 15 100 15 - 5.1-10.0 HG3 ARG 144 - H GLU 142 far 5 97 5 - 5.4-10.0 Violated in 0 structures by 0.00 A. Peak 7854 from nnoeabs.peaks (1.68, 8.19, 120.42 ppm; 4.85 A increased from 4.56 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 141 + H GLU 142 OK 100 100 100 100 2.5-5.0 2.8/7852=90, 2.8/7851=81...(12) HG2 ARG 140 - H GLU 142 poor 13 63 20 - 4.5-6.2 HD2 LYS 86 - H GLU 142 far 0 87 0 - 8.2-9.5 HB2 ARG 145 - H GLU 142 far 0 93 0 - 9.5-13.3 Violated in 3 structures by 0.01 A. Peak 7857 from nnoeabs.peaks (4.25, 8.19, 120.42 ppm; 2.96 A): 1 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 far 0 97 0 - 3.4-3.6 HA ARG 140 - H GLU 142 far 0 63 0 - 3.7-4.6 HA SER 138 - H GLU 142 far 0 90 0 - 4.3-5.3 HA ALA 135 - H GLU 142 far 0 95 0 - 8.7-9.7 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 = 0.99: * HB2 GLU 142 + H GLU 142 OK 99 100 100 99 2.1-2.5 4838=72, 1.8/7859=46...(14) Violated in 0 structures by 0.00 A. Peak 7859 from nnoeabs.peaks (2.10, 8.19, 120.42 ppm; 3.60 A increased from 3.20 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 142 + H GLU 142 OK 100 100 100 100 3.3-3.6 1.8/7858=90, 4834/2.9=71...(12) Violated in 0 structures by 0.00 A. Peak 7860 from nnoeabs.peaks (2.32, 8.19, 120.42 ppm; 3.76 A increased from 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 142 + H GLU 142 OK 100 100 100 100 2.9-3.8 3.0/7858=72, 1.8/7861=71...(11) Violated in 1 structures by 0.00 A. Peak 7861 from nnoeabs.peaks (2.27, 8.19, 120.42 ppm; 3.87 A increased from 3.64 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 142 + H GLU 142 OK 100 100 100 100 2.2-3.8 1.8/7860=77, 3.0/7858=75...(11) Violated in 0 structures by 0.00 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 2.6-4.6 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): 2 out of 2 assignments used, quality = 1.00: * H GLU 142 + H GLY 143 OK 100 100 100 100 2.6-4.6 4.6=100 H ARG 141 + H GLY 143 OK 22 98 55 40 3.9-7.2 4.0/9752=17, 2.9/4837=12...(4) Violated in 0 structures by 0.00 A. Peak 7865 from nnoeabs.peaks (4.25, 8.27, 109.14 ppm; 3.09 A increased from 2.91 A): 1 out of 4 assignments used, quality = 0.95: * HA GLU 142 + H GLY 143 OK 95 100 100 95 2.1-3.1 3.6=65, 4834/7867=29...(10) HA ARG 140 - H GLY 143 far 0 63 0 - 3.4-7.7 HA ARG 141 - H GLY 143 far 0 97 0 - 3.5-6.6 HA SER 138 - H GLY 143 far 0 90 0 - 7.0-9.2 Violated in 1 structures by 0.00 A. Peak 7866 from nnoeabs.peaks (1.98, 8.27, 109.14 ppm; 4.46 A increased from 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 4.7=87, 3.0/7865=86...(13) Violated in 1 structures by 0.00 A. Peak 7867 from nnoeabs.peaks (2.10, 8.27, 109.14 ppm; 4.51 A increased from 4.01 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 142 + H GLY 143 OK 100 100 100 100 2.3-4.3 4.7=91, 4834/7865=91...(13) Violated in 0 structures by 0.00 A. Peak 7868 from nnoeabs.peaks (2.32, 8.27, 109.14 ppm; 5.58 A increased from 5.25 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 142 + H GLY 143 OK 100 100 100 100 3.8-5.5 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 3.2-5.1 4.9=100 Violated in 0 structures by 0.00 A. Peak 7870 from nnoeabs.peaks (3.93, 8.27, 109.14 ppm; 3.11 A increased from 2.92 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 143 + H GLY 143 OK 100 100 100 100 2.3-3.0 3.0=100 HA PHE 106 - H GLY 143 far 0 71 0 - 9.0-15.0 Violated in 0 structures by 0.00 A. Peak 7871 from nnoeabs.peaks (3.97, 8.27, 109.14 ppm; 3.10 A): 1 out of 4 assignments used, quality = 1.00: * HA3 GLY 143 + H GLY 143 OK 100 100 100 100 2.4-2.9 3.0=100 HB2 SER 138 - H GLY 143 far 0 71 0 - 7.9-10.1 HB3 SER 138 - H GLY 143 far 0 71 0 - 8.9-11.3 HA PHE 106 - H GLY 143 far 0 93 0 - 9.0-15.0 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 1.9-3.5 7874=100, 7875/3.0=63...(10) H ARG 145 - H GLY 143 far 0 76 0 - 5.0-7.3 Violated in 0 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 1.9-3.5 7872=85, 3.0/7875=58...(10) H LEU 64 - H ILE 58 far 0 76 0 - 4.6-5.0 Violated in 4 structures by 0.00 A. Peak 7875 from nnoeabs.peaks (3.93, 8.03, 120.80 ppm; 3.32 A): 1 out of 4 assignments used, quality = 0.98: * HA2 GLY 143 + H ARG 144 OK 98 100 100 98 2.2-3.3 3.5=82, 3.0/7874=49...(10) HB3 SER 103 - H ARG 144 far 0 60 0 - 8.5-17.2 HA ALA 60 - H ILE 58 far 0 71 0 - 8.7-9.1 HA PHE 106 - H ARG 144 far 0 71 0 - 9.1-16.1 Violated in 4 structures by 0.00 A. Peak 7876 from nnoeabs.peaks (3.97, 8.03, 120.80 ppm; 3.77 A increased from 3.55 A): 1 out of 5 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 - 8.5-17.2 HA ALA 60 - H ILE 58 far 0 86 0 - 8.7-9.1 HA PHE 106 - H ARG 144 far 0 93 0 - 9.1-16.1 HB2 SER 138 - H ARG 144 far 0 71 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 7877 from nnoeabs.peaks (4.36, 8.03, 120.80 ppm; 2.99 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 144 + H ARG 144 OK 100 100 100 100 2.9-2.9 3.0=100 HA ASP 65 - H ILE 58 far 0 96 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 7878 from nnoeabs.peaks (1.87, 8.03, 120.80 ppm; 3.88 A increased from 3.27 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 144 + H ARG 144 OK 100 100 100 100 2.3-3.7 4.0=88, 4876/3.0=80...(19) HB3 ARG 140 - H ARG 144 far 0 83 0 - 4.6-11.3 HB3 ARG 141 - H ARG 144 far 0 90 0 - 5.7-9.1 HB3 GLN 111 - H ILE 58 far 0 64 0 - 6.9-8.1 Violated in 0 structures by 0.00 A. Peak 7879 from nnoeabs.peaks (1.73, 8.03, 120.80 ppm; 3.00 A): 2 out of 4 assignments used, quality = 0.83: * HB3 ARG 144 + H ARG 144 OK 68 100 70 97 2.3-3.6 1.8/7878=43, 4.0=41...(19) HB ILE 58 + H ILE 58 OK 47 56 100 84 2.6-2.7 3.9=44, 3.2/1585=23...(11) HG3 ARG 140 - H ARG 144 far 0 97 0 - 6.9-13.0 HG LEU 66 - H ILE 58 far 0 96 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 7880 from nnoeabs.peaks (1.60, 8.03, 120.80 ppm; 4.11 A increased from 3.46 A): 2 out of 6 assignments used, quality = 0.97: HG3 ARG 144 + H ARG 144 OK 84 93 90 100 2.0-4.6 3.0/7878=65, 4.9=58...(27) * HG2 ARG 144 + H ARG 144 OK 80 100 80 100 2.0-4.8 3.0/7878=65, 4.9=58...(27) HG2 ARG 141 - H ARG 144 far 0 100 0 - 4.6-9.5 HB3 LEU 64 - H ILE 58 far 0 89 0 - 5.3-5.9 HD2 LYS 61 - H ILE 58 far 0 95 0 - 8.4-12.1 HD3 LYS 61 - H ILE 58 far 0 95 0 - 8.5-12.3 Violated in 0 structures by 0.00 A. Peak 7881 from nnoeabs.peaks (1.62, 8.03, 120.80 ppm; 4.13 A increased from 3.47 A): 2 out of 6 assignments used, quality = 0.99: * HG3 ARG 144 + H ARG 144 OK 95 100 95 100 2.0-4.6 3.0/7878=65, 4.9=59...(27) HG2 ARG 144 + H ARG 144 OK 75 93 80 100 2.0-4.8 3.0/7878=65, 4.9=59...(27) HG2 ARG 141 - H ARG 144 far 0 97 0 - 4.6-9.5 HB3 LEU 64 - H ILE 58 far 0 98 0 - 5.3-5.9 HD2 LYS 61 - H ILE 58 far 0 71 0 - 8.4-12.1 HD3 LYS 61 - H ILE 58 far 0 71 0 - 8.5-12.3 Violated in 0 structures by 0.00 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 3.4-5.4 4.0/7878=83, 6.1=75...(22) HD3 ARG 144 + H ARG 144 OK 95 100 95 100 2.7-6.1 4880/3.0=94, 4.0/7878=83...(20) HD2 ARG 55 - H ILE 58 far 10 98 10 - 5.6-10.1 HD3 ARG 55 - H ILE 58 far 5 98 5 - 5.7-10.1 HD2 ARG 141 - H ARG 144 far 0 87 0 - 7.0-11.4 HD3 ARG 141 - H ARG 144 far 0 78 0 - 7.1-10.4 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: HD2 ARG 144 + H ARG 144 OK 100 100 100 100 3.4-5.4 4.0/7878=83, 6.1=75...(22) * HD3 ARG 144 + H ARG 144 OK 95 100 95 100 2.7-6.1 4881/3.0=94, 4.0/7878=83...(20) HD2 ARG 55 - H ILE 58 far 10 95 10 - 5.6-10.1 HD3 ARG 55 - H ILE 58 far 5 98 5 - 5.7-10.1 HD3 ARG 140 - H ARG 144 far 0 65 0 - 6.3-13.7 HD2 ARG 141 - H ARG 144 far 0 95 0 - 7.0-11.4 HD3 ARG 141 - H ARG 144 far 0 89 0 - 7.1-10.4 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; 2.81 A increased from 2.50 A): 1 out of 1 assignment used, quality = 0.77: * HA ARG 144 + H ARG 145 OK 77 100 85 91 2.2-3.5 4882=53, 4876/7888=47...(9) Violated in 3 structures by 0.10 A. Peak 7888 from nnoeabs.peaks (1.87, 8.01, 127.41 ppm; 2.89 A): 1 out of 3 assignments used, quality = 0.81: * HB2 ARG 144 + H ARG 145 OK 81 100 90 90 2.0-3.3 4876/7887=51...(10) HB3 ARG 140 - H ARG 145 far 0 83 0 - 6.2-14.7 HB3 ARG 141 - H ARG 145 far 0 90 0 - 8.1-12.7 Violated in 3 structures by 0.04 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 3.1-3.9 1.8/7888=95, 3.0/7887=76...(10) HG3 ARG 140 - H ARG 145 far 0 97 0 - 8.7-16.7 Violated in 2 structures by 0.01 A. Peak 7890 from nnoeabs.peaks (1.60, 8.01, 127.41 ppm; 4.97 A increased from 4.19 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 144 + H ARG 145 OK 100 100 100 100 2.2-5.0 3.0/7888=97, 3.9/7887=86...(8) HG3 ARG 144 + H ARG 145 OK 84 93 90 100 2.0-5.5 3.0/7888=97, 3.9/7887=86...(8) HG2 ARG 141 - H ARG 145 far 0 100 0 - 5.8-13.2 Violated in 0 structures by 0.00 A. Peak 7891 from nnoeabs.peaks (1.62, 8.01, 127.41 ppm; 4.93 A increased from 4.15 A): 2 out of 3 assignments used, quality = 0.99: HG2 ARG 144 + H ARG 145 OK 93 93 100 100 2.2-5.0 3.0/7888=97, 3.9/7887=85...(8) * HG3 ARG 144 + H ARG 145 OK 90 100 90 100 2.0-5.5 3.0/7888=97, 3.9/7887=85...(8) HG2 ARG 141 - H ARG 145 far 0 97 0 - 5.8-13.2 Violated in 0 structures by 0.00 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 3.0-6.1 4.0/7888=100...(8) HD3 ARG 144 + H ARG 145 OK 100 100 100 100 2.3-6.6 4880/7887=100...(8) HD2 ARG 141 - H ARG 145 far 0 87 0 - 7.7-15.3 HD3 ARG 141 - H ARG 145 far 0 78 0 - 8.8-13.9 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 2.3-6.6 4881/7887=100...(8) HD2 ARG 144 + H ARG 145 OK 100 100 100 100 3.0-6.1 4.0/7888=100...(8) HD3 ARG 140 - H ARG 145 far 3 65 5 - 6.7-17.1 HD2 ARG 141 - H ARG 145 far 0 95 0 - 7.7-15.3 HD3 ARG 141 - H ARG 145 far 0 89 0 - 8.8-13.9 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 = 0.97: * HB2 ARG 145 + H ARG 145 OK 97 100 100 97 2.2-2.9 4945=69, 1.8/4953=45...(20) HG3 ARG 141 - H ARG 145 far 0 93 0 - 7.0-14.1 HG2 ARG 140 - H ARG 145 far 0 93 0 - 8.5-16.0 Violated in 2 structures by 0.00 A. Peak 7896 from nnoeabs.peaks (1.79, 8.01, 127.41 ppm; 3.69 A increased from 3.28 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 145 + H ARG 145 OK 100 100 100 100 2.2-3.7 4953=100, 1.8/7895=92...(19) Violated in 1 structures by 0.00 A. Peak 7897 from nnoeabs.peaks (1.57, 8.01, 127.41 ppm; 3.47 A): 2 out of 2 assignments used, quality = 0.54: * HG2 ARG 145 + H ARG 145 OK 35 100 35 99 2.1-4.6 2.9/7895=65, 2.9/4953=52...(21) HG3 ARG 145 + H ARG 145 OK 30 100 30 99 2.1-4.7 2.9/7895=65, 2.9/4953=52...(21) Violated in 12 structures by 0.28 A. Peak 7898 from nnoeabs.peaks (1.57, 8.01, 127.41 ppm; 3.46 A): 2 out of 2 assignments used, quality = 0.54: HG2 ARG 145 + H ARG 145 OK 35 100 35 99 2.1-4.6 2.9/7895=65, 2.9/4953=51...(21) * HG3 ARG 145 + H ARG 145 OK 30 100 30 99 2.1-4.7 2.9/7895=65, 2.9/4953=51...(21) Violated in 12 structures by 0.28 A. Peak 7899 from nnoeabs.peaks (3.12, 8.01, 127.41 ppm; 6.14 A): 2 out of 3 assignments used, quality = 1.00: * HD2 ARG 145 + H ARG 145 OK 100 100 100 100 2.4-6.0 6.0=100 HD3 ARG 145 + H ARG 145 OK 100 100 100 100 3.8-6.1 6.0=100 HB3 PHE 106 - H ARG 145 far 0 99 0 - 7.4-21.0 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 3 assignments used, quality = 1.00: HD2 ARG 145 + H ARG 145 OK 100 100 100 100 2.4-6.0 6.0=100 * HD3 ARG 145 + H ARG 145 OK 100 100 100 100 3.8-6.1 6.0=100 HB3 PHE 106 - H ARG 145 far 0 99 0 - 7.4-21.0 Violated in 0 structures by 0.00 A. Peak 8033 from nnoeabs.peaks (3.73, 9.98, 128.55 ppm; 5.23 A increased from 4.92 A): 2 out of 2 assignments used, quality = 0.63: * HA2 GLY 15 + HE1 TRP 17 OK 53 90 100 59 3.1-5.0 1.8/11246=23, ~10960=20...(4) HA3 GLY 15 + HE1 TRP 17 OK 21 89 40 59 4.5-6.3 1.8/11246=22, 11246=19...(4) Violated in 0 structures by 0.00 A. Peak 8034 from nnoeabs.peaks (3.01, 9.98, 128.55 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.79: HB3 HIS 14 + HE1 TRP 17 OK 79 83 100 95 2.7-5.4 11247=66, 11249/2.6=63 Violated in 0 structures by 0.00 A. Peak 8038 from nnoeabs.peaks (2.19, 9.98, 128.55 ppm; 5.59 A increased from 5.26 A): 1 out of 2 assignments used, quality = 0.76: * HB3 PRO 12 + HE1 TRP 17 OK 76 76 100 100 2.2-5.3 1.8/8040=98, ~11048=58...(11) HB2 GLN 25 - HE1 TRP 17 far 0 65 0 - 8.7-13.6 Violated in 0 structures by 0.00 A. Peak 8039 from nnoeabs.peaks (1.95, 9.98, 128.55 ppm; 4.94 A): 0 out of 5 assignments used, quality = 0.00: ! HG2 PRO 12 - HE1 TRP 17 poor 15 76 20 - 4.5-6.6 HG3 PRO 12 - HE1 TRP 17 far 10 68 15 - 4.7-7.0 HB2 LYS 61 - HE1 TRP 17 far 5 99 5 - 5.0-9.3 HB3 MET 11 - HE1 TRP 17 far 0 94 0 - 7.2-10.7 HB2 GLN 62 - HE1 TRP 17 far 0 76 0 - 8.2-11.5 Violated in 16 structures by 0.40 A. Peak 8040 from nnoeabs.peaks (1.78, 9.98, 128.55 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.78: * HB2 PRO 12 + HE1 TRP 17 OK 78 80 100 97 2.7-4.6 1.8/8038=50, 10949=38...(10) Violated in 3 structures by 0.01 A. Peak 8047 from nnoeabs.peaks (6.93, 7.82, 117.34 ppm; 4.40 A): 2 out of 6 assignments used, quality = 0.92: H LEU 29 + H TYR 27 OK 81 85 100 96 4.1-4.3 6115/3.1=60...(13) QD PHE 23 + H LEU 26 OK 56 70 100 81 2.3-3.6 8097/2.9=39...(7) HE21 GLN 22 - H TYR 27 far 9 60 15 - 4.1-7.4 HE21 GLN 22 - H LEU 26 far 4 38 10 - 4.5-8.8 QD PHE 23 - H TYR 27 far 0 98 0 - 4.7-6.1 H LEU 29 - H LEU 26 far 0 56 0 - 5.3-5.7 Violated in 0 structures by 0.00 A. Peak 8055 from nnoeabs.peaks (1.51, 7.70, 113.85 ppm; 5.31 A increased from 5.00 A): 1 out of 2 assignments used, quality = 0.97: HB2 LEU 29 + H GLU 28 OK 97 97 100 100 4.9-5.1 6122/6113=84...(12) HB3 LEU 29 - H GLU 28 far 0 65 0 - 5.8-6.0 Violated in 0 structures by 0.00 A. Peak 8056 from nnoeabs.peaks (0.93, 7.70, 113.85 ppm; 4.73 A): 2 out of 5 assignments used, quality = 0.88: QD2 LEU 29 + H GLU 28 OK 85 85 100 100 3.9-4.1 10834=75, 2.1/10833=63...(13) HG3 ARG 35 + H GLU 28 OK 22 65 55 61 4.2-6.0 8045/3.6=38...(7) QD1 LEU 29 - H GLU 28 poor 19 63 30 - 4.7-5.4 QG1 VAL 63 - H GLU 28 far 0 65 0 - 6.2-6.6 QG2 VAL 63 - H GLU 28 far 0 99 0 - 6.4-6.9 Violated in 0 structures by 0.00 A. Peak 8057 from nnoeabs.peaks (3.02, 6.91, 119.95 ppm; 5.76 A increased from 5.12 A): 2 out of 5 assignments used, quality = 0.87: HD3 ARG 35 + H LEU 29 OK 70 98 90 79 2.0-6.2 3.0/10882=41...(4) HB3 ASP 65 + H LEU 29 OK 56 89 70 90 5.7-8.3 8068/6125=80...(4) HB2 PHE 67 - H LEU 29 far 13 89 15 - 5.8-6.6 HE3 LYS 36 - H LEU 29 far 0 97 0 - 7.9-11.1 HE2 LYS 36 - H LEU 29 far 0 98 0 - 8.2-11.4 Violated in 0 structures by 0.00 A. Peak 8078 from nnoeabs.peaks (3.85, 7.31, 109.04 ppm; 4.44 A): 0 out of 2 assignments used, quality = 0.00: HA MET 68 - H ASP 30 far 0 100 0 - 7.0-8.1 HA LYS 36 - H ASP 30 far 0 78 0 - 7.9-9.1 Violated in 20 structures by 2.62 A. Peak 8079 from nnoeabs.peaks (4.54, 7.31, 109.04 ppm; 4.30 A increased from 3.82 A): 1 out of 1 assignment used, quality = 0.90: * HA GLU 28 + H ASP 30 OK 90 99 100 90 3.9-4.3 3.6/6129=69...(4) Violated in 0 structures by 0.00 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 = 0.97: H ASP 32 + H ASP 30 OK 97 99 100 98 3.4-3.8 8087/3.8=64, 9770/3.0=58...(6) H LEU 39 - H ASP 30 far 0 100 0 - 9.0-9.8 H GLN 25 - H ASP 30 far 0 100 0 - 9.3-9.8 H VAL 71 - H ASP 30 far 0 63 0 - 9.9-10.9 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 = 0.96: H ASP 30 + H ASP 32 OK 89 93 100 95 3.4-3.8 8081=56, 3.8/8087=50...(5) H ARG 35 + H ASP 32 OK 62 97 65 98 3.9-4.4 11626=70, 9771/6154=55...(8) Violated in 0 structures by 0.00 A. Peak 8085 from nnoeabs.peaks (4.05, 8.26, 125.08 ppm; 4.85 A increased from 4.56 A): 1 out of 4 assignments used, quality = 1.00: HD2 PRO 33 + H ASP 32 OK 100 100 100 100 4.8-4.8 4.8=100 HA LYS 34 - H ASP 32 far 0 71 0 - 7.1-7.5 HA LEU 26 - H ASP 32 far 0 78 0 - 8.7-9.3 HA GLN 25 - H ASP 32 far 0 99 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 8086 from nnoeabs.peaks (4.08, 8.26, 125.08 ppm; 5.23 A increased from 4.65 A): 1 out of 3 assignments used, quality = 0.97: HD3 PRO 33 + H ASP 32 OK 97 97 100 100 4.9-5.1 4.8=100 HA LYS 34 - H ASP 32 far 0 98 0 - 7.1-7.5 HA LEU 26 - H ASP 32 far 0 96 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 8087 from nnoeabs.peaks (2.98, 8.26, 125.08 ppm; 3.99 A): 1 out of 3 assignments used, quality = 0.91: HB2 ASP 30 + H ASP 32 OK 91 99 100 91 2.7-4.1 1.8/10824=54...(4) HE3 LYS 36 - H ASP 32 far 0 60 0 - 5.6-9.6 HB3 TYR 27 - H ASP 32 far 0 92 0 - 7.5-8.3 Violated in 1 structures by 0.01 A. Peak 8088 from nnoeabs.peaks (2.08, 8.26, 125.08 ppm; 5.72 A increased from 5.08 A): 1 out of 4 assignments used, quality = 0.85: HA ARG 35 + H ASP 32 OK 85 85 100 100 5.1-5.7 2.8/11626=91...(8) HG2 PRO 33 - H ASP 32 far 0 76 0 - 6.7-6.8 HG3 PRO 33 - H ASP 32 far 0 96 0 - 7.0-7.1 HB3 LYS 36 - H ASP 32 far 0 93 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 8091 from nnoeabs.peaks (1.43, 8.26, 125.08 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.76: HB2 ARG 35 + H ASP 32 OK 76 76 100 100 2.8-4.2 3.6/11626=96...(10) HG2 LYS 36 - H ASP 32 far 5 90 5 - 7.1-9.8 HG2 LYS 24 - H ASP 32 far 0 90 0 - 9.8-11.8 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 2.1-2.6 1.8/8093=92...(10) HB2 PHE 38 - H LYS 34 far 0 92 0 - 6.2-6.9 Violated in 0 structures by 0.00 A. Peak 8093 from nnoeabs.peaks (2.91, 8.89, 117.43 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.85: HB3 ASP 32 + H LYS 34 OK 85 85 100 100 3.1-4.2 3.0/10798=69...(11) HD2 ARG 35 - H LYS 34 far 5 100 5 - 4.6-7.8 Violated in 0 structures by 0.00 A. Peak 8094 from nnoeabs.peaks (7.21, 8.89, 117.43 ppm; 4.81 A increased from 3.85 A): 2 out of 3 assignments used, quality = 0.94: H GLU 37 + H LYS 34 OK 79 100 80 98 4.9-5.2 10889/3.0=83...(7) H LYS 36 + H LYS 34 OK 70 71 100 99 4.3-4.6 4.6/6174=69...(11) QD TYR 27 - H LYS 34 far 0 96 0 - 7.8-9.3 Violated in 0 structures by 0.00 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 - 7.5-7.7 Violated in 20 structures by 3.48 A. Peak 8105 from nnoeabs.peaks (2.73, 7.21, 115.43 ppm; 4.93 A): 2 out of 2 assignments used, quality = 0.96: HB2 PHE 38 + H GLU 37 OK 89 100 90 99 4.4-5.4 3.2/6231=90...(6) HB3 ASP 40 + H GLU 37 OK 64 81 80 100 4.8-5.4 758/2.8=60, ~757=57...(19) Violated in 0 structures by 0.00 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 4.5-5.5 3.2/6231=100...(5) 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 = 0.90: QD PHE 67 + H PHE 38 OK 90 100 100 90 4.1-4.6 8108/3.2=47, ~8109=33...(8) Violated in 1 structures by 0.00 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 93 96 100 97 5.6-5.9 10773/6250=60...(5) H GLU 37 + H ASP 40 OK 92 92 100 100 4.5-4.8 3.6/6250=83...(19) QD TYR 27 + H ASP 40 OK 90 100 90 100 5.7-6.5 2.2/8137=95, ~8138=62...(7) HE3 TRP 88 - H LEU 72 far 0 68 0 - 8.2-8.5 QD PHE 45 - H ASP 40 far 0 81 0 - 9.1-9.7 HE3 TRP 88 - H LYS 85 far 0 84 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 8136 from nnoeabs.peaks (6.97, 8.57, 116.81 ppm; 5.32 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 38 + H ASP 40 OK 100 100 100 100 4.8-5.2 6260/6269=85...(14) HD21 ASN 139 - H LYS 85 far 0 67 0 - 5.7-7.4 QD PHE 38 - H LEU 72 far 0 68 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 8137 from nnoeabs.peaks (6.69, 8.57, 116.81 ppm; 5.14 A): 1 out of 4 assignments used, quality = 0.96: QE TYR 27 + H ASP 40 OK 96 100 100 96 3.9-5.2 4791/6279=53...(9) HZ PHE 43 - H ASP 40 far 0 83 0 - 5.6-6.8 QE TYR 70 - H LEU 72 far 0 62 0 - 6.0-7.2 QE TYR 70 - H ASP 40 far 0 97 0 - 8.4-11.5 Violated in 1 structures by 0.00 A. Peak 8166 from nnoeabs.peaks (6.27, 8.64, 121.36 ppm; 5.27 A): 2 out of 2 assignments used, quality = 0.79: QE TYR 119 + H LEU 42 OK 72 73 100 98 4.1-5.3 8164/2.9=78, ~8165=53...(7) QE PHE 38 + H LEU 42 OK 27 100 30 89 5.4-5.8 8129/10734=55...(5) 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 1 assignment used, quality = 0.99: HG3 MET 46 + H GLN 47 OK 99 99 100 100 2.5-4.2 3.0/6400=100...(17) 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 3.8-4.3 4.6=100 HB3 PHE 43 + H GLN 47 OK 87 97 100 89 4.9-5.4 3.0/6394=34, ~6375=24...(13) HB2 ASN 54 - H GLN 47 far 0 93 0 - 8.8-11.9 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 3 assignments used, quality = 0.00: HG3 PRO 52 - HE22 GLN 47 far 15 99 15 - 4.4-8.6 HB VAL 63 - HE21 GLN 25 far 0 58 0 - 6.4-8.6 QE MET 11 - HE21 GLN 25 far 0 57 0 - 9.4-14.6 Violated in 18 structures by 1.18 A. Peak 8181 from nnoeabs.peaks (1.92, 6.88, 112.07 ppm; 6.80 A): 2 out of 8 assignments used, quality = 0.61: HB3 PRO 52 + HE22 GLN 47 OK 42 84 90 55 3.5-7.5 ~8182=26, ~6604=22...(4) HG2 PRO 52 + HE22 GLN 47 OK 33 82 75 53 3.1-8.3 ~6604=22, ~8182=18...(5) HG3 PRO 12 - HE21 GLN 25 far 3 58 5 - 6.7-17.5 HB2 GLN 62 - HE21 GLN 25 far 3 56 5 - 6.0-9.6 HG2 PRO 12 - HE21 GLN 25 far 0 56 0 - 7.2-16.4 HB2 LYS 24 - HE21 GLN 25 far 0 45 0 - 8.0-9.5 QE MET 68 - HE21 GLN 25 far 0 53 0 - 8.3-11.4 HB2 MET 59 - HE21 GLN 25 far 0 59 0 - 9.9-13.6 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 12 assignments used, quality = 0.71: HB2 GLN 62 + HE22 GLN 62 OK 42 42 100 100 3.4-4.9 4.6=100 HG2 PRO 52 + HE21 GLN 47 OK 35 95 70 52 3.3-8.3 ~8181=31, 10666/3.5=15...(4) HB3 PRO 52 + HE21 GLN 47 OK 24 93 65 40 3.4-7.7 ~8181=24, 1.8/6604=11 HB2 GLN 62 - HE22 GLN 25 far 1 30 5 - 5.9-10.0 HG2 PRO 12 - HE22 GLN 25 far 1 30 5 - 6.3-16.8 HG3 PRO 12 - HE22 GLN 25 far 1 26 5 - 5.9-18.0 HG2 PRO 12 - HE22 GLN 62 far 0 42 0 - 6.9-14.3 HG3 PRO 12 - HE22 GLN 62 far 0 37 0 - 7.3-15.9 HB2 LYS 61 - HE22 GLN 62 far 0 68 0 - 8.5-9.5 HB3 PRO 98 - HE22 GLN 62 far 0 70 0 - 8.8-11.0 HB ILE 56 - HE22 GLN 25 far 0 51 0 - 9.3-11.9 HB ILE 56 - HE22 GLN 62 far 0 69 0 - 9.5-10.5 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 2 assignments used, quality = 0.93: HG3 ARG 49 + H GLN 47 OK 87 98 95 94 4.3-6.8 11505/3.6=84...(5) HG3 LYS 48 + H GLN 47 OK 46 78 60 98 4.0-6.6 4.9/6434=81...(6) 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 1 assignment used, quality = 1.00: QG2 VAL 53 + H GLN 47 OK 100 100 100 100 4.6-5.5 10713/3.0=83...(10) 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 = 0.94: HA LYS 48 + H GLY 50 OK 94 100 100 94 3.5-4.0 3.6/6472=64, 3.0/9805=46...(8) 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 3.6-3.9 8205/6484=90...(13) HB2 PHE 45 - H GLY 50 far 0 73 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 8189 from nnoeabs.peaks (3.25, 7.66, 106.82 ppm; 5.30 A increased from 4.72 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 52 + H GLY 50 OK 100 100 100 100 5.0-5.3 8206/6484=90...(13) Violated in 2 structures by 0.00 A. Peak 8190 from nnoeabs.peaks (2.42, 7.66, 106.82 ppm; 5.51 A increased from 4.64 A): 2 out of 4 assignments used, quality = 0.91: HG3 GLN 47 + H GLY 50 OK 81 100 100 81 4.7-5.3 4.9/9805=59...(3) HG2 GLN 47 + H GLY 50 OK 50 100 65 77 4.7-6.6 4.9/9805=59...(4) QE MET 46 - H GLY 50 far 0 99 0 - 6.1-6.6 HB3 PRO 118 - H GLY 50 far 0 99 0 - 8.2-10.2 Violated in 0 structures by 0.00 A. Peak 8191 from nnoeabs.peaks (1.88, 7.66, 106.82 ppm; 5.03 A increased from 4.24 A): 2 out of 2 assignments used, quality = 1.00: HB2 LYS 48 + H GLY 50 OK 96 97 100 99 4.9-5.2 3.0/8187=84, 4.3/6472=77...(4) HB3 LYS 48 + H GLY 50 OK 94 100 95 99 4.6-5.5 3.0/8187=84, 4.3/6472=77...(5) Violated in 0 structures by 0.00 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 3.6-4.0 6489/6484=76, 10645=65...(13) 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 3 assignments used, quality = 1.00: HB3 TYR 117 + H LYS 114 OK 98 100 100 99 4.0-4.6 10256/3.6=85, ~11491=61...(6) HG3 MET 46 + H ARG 49 OK 94 99 100 95 5.6-6.3 4.1/10681=81...(5) HG3 MET 46 - H LYS 114 far 0 99 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 8199 from nnoeabs.peaks (8.01, 7.39, 115.67 ppm; 3.94 A increased from 3.71 A): 2 out of 2 assignments used, quality = 1.00: H THR 51 + H ARG 49 OK 100 100 100 100 3.3-3.8 8208=97, 6484/6472=72...(14) H GLN 47 + H ARG 49 OK 34 83 50 81 3.9-4.5 4.6/6453=46...(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 = 0.99: HD3 PRO 52 + H THR 51 OK 99 100 100 99 2.7-3.2 1.8/8206=75, 8204=67...(12) HB2 PHE 45 - H THR 51 far 0 85 0 - 8.5-9.1 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 3.6-4.0 1.8/8205=75, 8203=69...(13) Violated in 3 structures by 0.00 A. Peak 8207 from nnoeabs.peaks (3.94, 8.01, 109.39 ppm; 5.90 A increased from 4.97 A): 1 out of 1 assignment used, quality = 0.89: HA LYS 48 + H THR 51 OK 89 89 100 100 5.1-5.8 3.6/8208=92...(4) Violated in 0 structures by 0.00 A. Peak 8208 from nnoeabs.peaks (7.39, 8.01, 109.39 ppm; 3.95 A): 1 out of 1 assignment used, quality = 0.99: H ARG 49 + H THR 51 OK 99 99 100 100 3.3-3.8 8199=74, 6472/6484=71...(14) Violated in 0 structures by 0.00 A. Peak 8217 from nnoeabs.peaks (2.42, 8.01, 109.39 ppm; 4.87 A increased from 4.33 A): 1 out of 4 assignments used, quality = 0.98: QE MET 46 + H THR 51 OK 98 100 100 98 4.6-4.8 10700/4.0=73...(9) HG2 GLN 47 - H THR 51 far 5 100 5 - 5.0-7.5 HG3 GLN 47 - H THR 51 far 0 100 0 - 5.8-6.6 HB3 PRO 118 - H THR 51 far 0 100 0 - 7.2-9.2 Violated in 0 structures by 0.00 A. Peak 8218 from nnoeabs.peaks (2.05, 8.01, 109.39 ppm; 5.38 A increased from 4.78 A): 2 out of 2 assignments used, quality = 1.00: HB2 PRO 52 + H THR 51 OK 100 100 100 100 4.7-5.3 3.0/8205=91, 3.0/8206=91...(7) HD2 ARG 49 + H THR 51 OK 30 87 35 100 4.2-6.3 3.0/8222=91, 3.0/8221=78...(8) Violated in 0 structures by 0.00 A. Peak 8219 from nnoeabs.peaks (1.93, 8.01, 109.39 ppm; 5.94 A increased from 5.00 A): 2 out of 3 assignments used, quality = 0.99: HG2 PRO 52 + H THR 51 OK 98 98 100 100 4.9-5.8 2.3/8205=100...(6) HB3 PRO 52 + H THR 51 OK 39 99 40 100 5.9-6.4 3.0/8205=97, 3.0/8206=97...(5) HB2 PRO 118 - H THR 51 far 0 99 0 - 7.3-9.2 Violated in 0 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 2.9-4.5 3.0/8222=72...(12) Violated in 1 structures by 0.00 A. Peak 8221 from nnoeabs.peaks (1.62, 8.01, 109.39 ppm; 4.88 A increased from 3.91 A): 1 out of 2 assignments used, quality = 0.98: HG3 ARG 49 + H THR 51 OK 98 98 100 100 3.3-4.7 1.8/8222=96...(12) HG3 LYS 48 - H THR 51 far 0 78 0 - 5.8-8.4 Violated in 0 structures by 0.00 A. Peak 8222 from nnoeabs.peaks (1.36, 8.01, 109.39 ppm; 3.94 A increased from 3.71 A): 1 out of 2 assignments used, quality = 0.81: HG2 ARG 49 + H THR 51 OK 81 83 100 98 2.0-3.9 1.8/8221=51, 3.0/8220=50...(12) HB3 ARG 49 - H THR 51 far 0 78 0 - 4.5-5.5 Violated in 1 structures by 0.00 A. Peak 8244 from nnoeabs.peaks (2.74, 8.69, 121.53 ppm; 5.14 A): 2 out of 4 assignments used, quality = 0.90: HB3 PHE 43 + H VAL 53 OK 86 100 100 86 3.0-4.0 10932/4.0=53...(6) HB3 MET 46 + H VAL 53 OK 26 81 35 91 4.1-7.0 4.2/10687=57...(7) HB2 ASN 54 - H VAL 53 far 5 99 5 - 5.3-7.4 HE2 LYS 114 - H VAL 53 far 0 89 0 - 9.0-11.3 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 1 assignment used, quality = 0.94: H GLN 62 + H MET 59 OK 94 97 100 98 3.3-3.7 8337/1568=71, 8338=49...(11) Violated in 0 structures by 0.00 A. Peak 8297 from nnoeabs.peaks (0.88, 8.97, 125.89 ppm; 5.05 A): 4 out of 7 assignments used, quality = 1.00: QD1 LEU 97 + H MET 59 OK 96 100 100 96 4.1-5.3 10109/3.9=74...(12) QG2 ILE 56 + H MET 59 OK 73 87 95 88 4.7-5.7 10135/1592=61...(7) QG1 VAL 63 + H MET 59 OK 72 76 95 100 5.1-5.4 8272/1568=78...(14) QD1 LEU 64 + H MET 59 OK 47 73 85 76 4.8-5.6 2.1/11022=41...(6) QD1 ILE 101 - H MET 59 far 15 100 15 - 4.9-6.1 QG2 ILE 101 - H MET 59 far 0 100 0 - 5.9-6.8 QG1 VAL 53 - H MET 59 far 0 78 0 - 9.8-10.6 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 2 assignments used, quality = 0.99: HA VAL 63 + H MET 59 OK 99 99 100 100 2.9-3.3 8364/1552=72...(13) HB THR 107 - H MET 59 far 0 90 0 - 7.6-8.4 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 3.5-4.2 8293/8295=79...(10) HA LEU 97 - H LYS 61 far 0 99 0 - 7.4-8.2 HA PRO 98 - H LYS 61 far 0 96 0 - 10.0-10.7 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 5.3-6.2 8319/3.7=100, 10541=63...(9) QG2 ILE 101 + H LYS 61 OK 97 99 100 97 5.7-6.3 10140/8314=78...(7) QD1 LEU 97 + H LYS 61 OK 24 100 25 98 6.7-7.2 11585/3.7=95...(7) QG2 ILE 56 - H LYS 61 far 0 97 0 - 8.1-9.2 QD1 LEU 64 - H LYS 61 far 0 89 0 - 8.5-9.3 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 2.6-3.3 8295=99, 8279/3.0=59...(20) QD1 ILE 58 - H LYS 61 far 0 92 0 - 5.6-6.2 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 = 0.96: HG3 GLN 62 + H LYS 61 OK 84 100 90 94 4.9-6.8 9852/3.7=48, 6588/3.3=45...(8) HG2 GLN 62 + H LYS 61 OK 75 100 80 94 4.5-7.2 6588/3.3=45, 9852/3.7=43...(9) Violated in 0 structures by 0.00 A. Peak 8337 from nnoeabs.peaks (0.57, 7.73, 119.01 ppm; 3.63 A): 1 out of 3 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...(17) QD1 ILE 58 - H GLN 62 far 0 87 0 - 4.5-4.8 QD1 ILE 56 - H GLN 62 far 0 81 0 - 8.8-9.3 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 3.3-3.7 4.3/8294=66, 8296=53...(10) Violated in 0 structures by 0.00 A. Peak 8339 from nnoeabs.peaks (0.88, 6.86, 111.72 ppm; 4.70 A): 1 out of 7 assignments used, quality = 0.27: QD2 LEU 97 + HE21 GLN 62 OK 27 60 100 44 2.8-4.4 9112=44 QD1 LEU 97 - HE21 GLN 62 far 0 100 0 - 5.2-6.8 QD1 ILE 101 - HE21 GLN 62 far 0 97 0 - 6.5-7.8 QD1 LEU 64 - HE21 GLN 62 far 0 90 0 - 6.5-8.1 QG2 ILE 56 - HE21 GLN 62 far 0 97 0 - 8.4-9.3 QG2 ILE 56 - HD22 ASN 54 far 0 44 0 - 8.8-10.9 QG2 ILE 101 - HE21 GLN 62 far 0 99 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 8340 from nnoeabs.peaks (0.92, 7.47, 111.72 ppm; 4.15 A): 1 out of 6 assignments used, quality = 0.70: QG1 VAL 63 + HE22 GLN 62 OK 70 93 100 75 3.8-4.4 8343/4.6=41, 8344/3.5=30...(5) QD2 LEU 29 - HE22 GLN 62 far 0 99 0 - 4.6-5.5 QG2 VAL 63 - HE22 GLN 62 far 0 99 0 - 4.8-5.6 HB2 LEU 64 - HE22 GLN 62 far 0 100 0 - 6.2-9.2 QG1 VAL 53 - HE21 GLN 47 far 0 59 0 - 7.3-11.6 QG2 ILE 91 - HE22 GLN 62 far 0 99 0 - 9.5-11.7 Violated in 1 structures by 0.01 A. Peak 8341 from nnoeabs.peaks (0.91, 7.73, 119.01 ppm; 5.98 A): 3 out of 7 assignments used, quality = 1.00: QG1 VAL 63 + H GLN 62 OK 100 100 100 100 5.2-5.4 8343/4.0=85...(13) QD1 ILE 101 + H GLN 62 OK 63 73 100 86 5.1-6.2 8319/8315=51...(7) QD1 LEU 97 + H GLN 62 OK 27 60 80 55 5.7-6.5 11585/8315=36...(4) QG2 VAL 63 - H GLN 62 far 0 89 0 - 6.4-6.5 HB2 LEU 64 - H GLN 62 far 0 98 0 - 6.7-7.2 QG2 ILE 101 - H GLN 62 far 0 65 0 - 6.7-7.2 QD2 LEU 29 - H GLN 62 far 0 100 0 - 8.5-9.1 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 2.7-3.0 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 5 assignments used, quality = 0.95: QD1 LEU 26 + H LEU 66 OK 95 96 100 100 3.0-3.3 10875=78, 2.1/11443=57...(16) QD1 LEU 69 - H LEU 66 far 0 71 0 - 5.4-5.7 HG12 ILE 56 - H LEU 66 far 0 97 0 - 5.6-8.4 HG13 ILE 56 - H LEU 66 far 0 98 0 - 6.6-8.2 QG2 THR 107 - H LEU 66 far 0 60 0 - 8.9-9.6 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 6 assignments used, quality = 0.83: QD2 LEU 29 + H LEU 66 OK 83 85 100 98 3.5-4.0 2.1/11442=76...(9) HB2 LEU 64 - H LEU 66 far 0 76 0 - 5.8-6.4 QG1 VAL 63 - H LEU 66 far 0 97 0 - 6.1-6.6 QG1 VAL 53 - H LEU 66 far 0 97 0 - 6.4-7.3 QD1 LEU 97 - H LEU 66 far 0 92 0 - 6.6-7.7 HB3 LEU 42 - H LEU 66 far 0 65 0 - 8.3-9.0 Violated in 1 structures by 0.00 A. Peak 8389 from nnoeabs.peaks (1.77, 9.19, 124.99 ppm; 5.61 A): 1 out of 5 assignments used, quality = 0.89: HG LEU 95 + H ASP 65 OK 89 89 100 100 4.8-5.3 2.1/9931=99...(7) HB3 MET 59 - H ASP 65 far 0 100 0 - 6.0-7.6 HG2 PRO 57 - H ASP 65 far 0 99 0 - 7.6-8.4 HG LEU 72 - H ASP 65 far 0 98 0 - 9.3-9.8 HG LEU 39 - H ASP 65 far 0 100 0 - 9.9-10.5 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 3.0-3.5 2.2/9867=84...(17) QE TYR 119 - H PHE 67 far 0 87 0 - 8.7-10.1 Violated in 0 structures by 0.00 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 3.7-4.1 6634/6646=61...(14) Violated in 0 structures by 0.00 A. Peak 8401 from nnoeabs.peaks (2.44, 7.29, 113.07 ppm; 6.26 A): 2 out of 3 assignments used, quality = 0.97: HG2 MET 68 + H PHE 67 OK 90 90 100 100 4.8-5.0 4.4/6659=96...(12) HB2 ASP 65 + H PHE 67 OK 68 68 100 100 4.7-5.8 3.0/8398=98, 4.6/6646=87...(9) QE MET 46 - H PHE 67 far 0 60 0 - 9.5-10.0 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 3.4-4.0 2.1/6652=100...(17) 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 = 0.98: QD1 LEU 29 + H PHE 67 OK 98 98 100 100 2.2-2.8 2.1/11232=54...(25) QD1 LEU 116 + H PHE 67 OK 25 85 30 97 4.2-4.6 9372/3.6=39...(16) HG3 ARG 35 - H PHE 67 far 0 97 0 - 5.1-7.2 HB2 LEU 39 - H PHE 67 far 0 97 0 - 6.3-6.7 Violated in 0 structures by 0.00 A. Peak 8408 from nnoeabs.peaks (1.19, 7.29, 113.07 ppm; 4.17 A increased from 3.70 A): 1 out of 4 assignments used, quality = 0.96: QD1 LEU 26 + H PHE 67 OK 96 96 100 100 3.5-4.1 10876=87, 2.1/11233=73...(15) QD1 LEU 69 - H PHE 67 far 0 71 0 - 6.1-6.4 HG12 ILE 56 - H PHE 67 far 0 97 0 - 7.6-10.6 HG13 ILE 56 - H PHE 67 far 0 98 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 8409 from nnoeabs.peaks (1.91, 7.29, 113.07 ppm; 5.81 A increased from 5.47 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 69 + H PHE 67 OK 100 100 100 100 5.6-5.8 1881/3.6=88, 4.0/6660=84...(8) QE MET 68 - H PHE 67 far 0 100 0 - 6.6-6.7 HB3 GLN 111 - H PHE 67 far 0 98 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 8440 from nnoeabs.peaks (1.40, 7.07, 117.96 ppm; 6.59 A): 1 out of 4 assignments used, quality = 0.87: HB2 LEU 69 + H MET 68 OK 87 87 100 100 4.4-4.5 4.0/6677=99, 3.2/8441=88...(11) HB2 ARG 35 - H MET 68 far 0 100 0 - 7.4-8.5 HG LEU 116 - H MET 68 far 0 100 0 - 8.1-8.5 HB3 LEU 39 - H MET 68 far 0 71 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 8441 from nnoeabs.peaks (1.17, 7.07, 117.96 ppm; 5.53 A increased from 4.65 A): 1 out of 5 assignments used, quality = 0.99: QD1 LEU 69 + H MET 68 OK 99 99 100 100 5.2-5.4 6694/6677=88...(15) QD1 LEU 26 - H MET 68 far 0 100 0 - 5.8-6.4 HB2 LEU 72 - H MET 68 far 0 99 0 - 8.2-8.6 QG2 THR 92 - H MET 68 far 0 83 0 - 9.1-9.4 HG12 ILE 56 - H MET 68 far 0 65 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 8442 from nnoeabs.peaks (0.97, 7.07, 117.96 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.93: QD1 LEU 29 + H MET 68 OK 93 95 100 99 2.2-3.1 9779/6673=57...(13) QD1 LEU 116 - H MET 68 far 0 92 0 - 5.2-5.5 HG3 ARG 35 - H MET 68 far 0 93 0 - 5.9-8.1 HB2 LEU 39 - H MET 68 far 0 99 0 - 8.7-9.2 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 = 0.99: QD2 LEU 95 + H MET 68 OK 99 100 100 100 3.7-3.8 8466/6677=61...(16) QD2 LEU 72 - H MET 68 far 0 83 0 - 5.2-5.4 QG2 VAL 73 - H MET 68 far 0 68 0 - 7.4-7.6 QD1 LEU 72 - H MET 68 far 0 73 0 - 7.8-8.0 QG2 THR 74 - H MET 68 far 0 100 0 - 8.5-8.6 Violated in 0 structures by 0.00 A. Peak 8448 from nnoeabs.peaks (3.05, 8.63, 118.02 ppm; 5.17 A): 1 out of 3 assignments used, quality = 0.99: HB3 ASP 65 + H LEU 69 OK 99 100 100 99 3.7-4.6 8384/8466=72...(9) HB2 PHE 67 - H LEU 69 far 5 100 5 - 5.5-5.8 HB3 ASP 30 - H LEU 69 far 0 81 0 - 7.8-9.3 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 6 assignments used, quality = 1.00: QD2 LEU 95 + H LEU 69 OK 100 100 100 100 2.5-3.0 9930=67, 8733/2.9=46...(19) QD2 LEU 72 - H LEU 69 far 0 92 0 - 4.8-5.1 QG2 VAL 73 - H LEU 69 far 0 81 0 - 5.3-5.4 QD1 LEU 72 - H LEU 69 far 0 85 0 - 7.1-7.3 QG2 THR 74 - H LEU 69 far 0 99 0 - 7.3-7.5 QD1 LEU 79 - H LEU 69 far 0 100 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 8467 from nnoeabs.peaks (0.58, 8.63, 118.02 ppm; 4.92 A increased from 4.63 A): 1 out of 3 assignments used, quality = 0.98: QD1 LEU 66 + H LEU 69 OK 98 98 100 100 4.7-4.9 8478/2044=76...(10) QG1 VAL 71 - H LEU 69 far 0 100 0 - 6.1-6.3 QD1 ILE 56 - H LEU 69 far 0 96 0 - 8.2-9.3 Violated in 2 structures by 0.00 A. Peak 8481 from nnoeabs.peaks (0.76, 7.49, 118.24 ppm; 4.63 A increased from 4.12 A): 2 out of 8 assignments used, quality = 0.99: QG2 VAL 73 + H TYR 70 OK 99 99 100 100 4.4-4.6 8574/2.9=65...(16) QD2 LEU 95 + H TYR 70 OK 55 93 60 99 4.7-5.1 8466/6703=69...(13) QG2 THR 74 - H TYR 70 far 0 83 0 - 5.2-5.4 QD2 LEU 72 - H TYR 70 far 0 100 0 - 5.6-5.8 QD1 LEU 79 - H TYR 70 far 0 87 0 - 7.1-7.7 QD1 LEU 72 - H TYR 70 far 0 99 0 - 7.4-7.5 QD1 LEU 108 - H TYR 70 far 0 89 0 - 8.5-8.8 QD2 LEU 126 - H TYR 70 far 0 65 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 8482 from nnoeabs.peaks (0.58, 7.49, 118.24 ppm; 4.95 A increased from 4.66 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 66 + H TYR 70 OK 100 100 100 100 4.7-5.0 9906=80, 9393/9399=72...(12) QG1 VAL 71 - H TYR 70 far 0 100 0 - 5.9-5.9 QD1 ILE 56 - H TYR 70 far 0 83 0 - 8.9-10.5 Violated in 1 structures by 0.00 A. Peak 8483 from nnoeabs.peaks (0.24, 7.49, 118.24 ppm; 4.45 A increased from 4.19 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 71 + H TYR 70 OK 100 100 100 100 4.0-4.2 8522=100, 2092/6722=84...(16) Violated in 0 structures by 0.00 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 3.9-4.5 8491/2.9=83, 2.2/8489=75...(13) 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 2.7-3.2 2.2/8488=81, 8492/2.9=73...(13) H LYS 76 - H TYR 70 far 0 100 0 - 9.2-9.3 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 4.4-4.9 8396/6700=67...(7) QE TYR 119 - H TYR 70 far 0 60 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 8493 from nnoeabs.peaks (0.77, 8.30, 122.72 ppm; 4.58 A increased from 3.85 A): 2 out of 8 assignments used, quality = 1.00: QD2 LEU 72 + H VAL 71 OK 100 100 100 100 4.3-4.5 2141/6732=81...(16) QG2 THR 74 + H VAL 71 OK 86 87 100 99 4.4-4.7 8496/2.9=72, 8480/3.6=49...(15) QD2 LEU 95 - H VAL 71 far 0 96 0 - 5.2-5.5 QG2 VAL 73 - H VAL 71 far 0 97 0 - 5.2-5.4 QD1 LEU 72 - H VAL 71 far 0 99 0 - 6.1-6.2 QD1 LEU 79 - H VAL 71 far 0 90 0 - 8.3-8.9 QD2 LEU 126 - H VAL 71 far 0 71 0 - 8.3-9.9 QD1 LEU 108 - H VAL 71 far 0 85 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 8494 from nnoeabs.peaks (0.99, 8.30, 122.72 ppm; 4.88 A increased from 4.11 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 116 + H VAL 71 OK 100 100 100 100 4.3-4.8 8479/3.6=75...(10) QD2 LEU 116 - H VAL 71 far 0 83 0 - 5.5-6.0 QD1 LEU 29 - H VAL 71 far 0 65 0 - 6.3-6.9 QD2 LEU 69 - H VAL 71 far 0 81 0 - 6.4-6.5 HG3 ARG 35 - H VAL 71 far 0 63 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 8495 from nnoeabs.peaks (1.80, 8.30, 122.72 ppm; 4.80 A increased from 3.84 A): 1 out of 5 assignments used, quality = 0.99: HB3 LEU 72 + H VAL 71 OK 99 99 100 100 4.6-4.8 3.4/6732=83...(18) HB3 MET 68 - H VAL 71 far 0 76 0 - 5.6-5.7 HG LEU 72 - H VAL 71 far 0 90 0 - 6.8-6.9 HG LEU 39 - H VAL 71 far 0 63 0 - 8.5-9.2 HB2 ARG 124 - H VAL 71 far 0 100 0 - 9.2-9.7 Violated in 0 structures by 0.00 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 82 83 100 99 4.6-4.7 9397/8494=71...(8) H LYS 76 - H VAL 71 far 0 96 0 - 7.9-8.1 Violated in 0 structures by 0.00 A. Peak 8530 from nnoeabs.peaks (0.33, 8.57, 117.31 ppm; 4.65 A): 1 out of 3 assignments used, quality = 1.00: QD1 ILE 91 + H LEU 72 OK 100 100 100 100 4.3-4.5 9002=91, 8577/3.0=80...(29) QD2 LEU 42 - H ASP 40 far 0 51 0 - 5.4-5.8 QD2 LEU 42 - H LEU 72 far 0 85 0 - 9.0-9.7 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 7 assignments used, quality = 0.97: QG2 ILE 91 + H LEU 72 OK 97 97 100 100 3.7-4.1 8580/3.0=72...(37) HG3 ARG 35 - H ASP 40 far 0 43 0 - 6.4-8.1 QD1 LEU 29 - H ASP 40 far 0 41 0 - 7.3-7.9 QD1 LEU 29 - H LEU 72 far 0 71 0 - 7.3-8.0 QD2 LEU 29 - H LEU 72 far 0 78 0 - 8.8-9.4 HB2 LEU 108 - H LEU 72 far 0 99 0 - 9.1-9.4 QD2 LEU 29 - H ASP 40 far 0 46 0 - 9.4-9.8 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 3 assignments used, quality = 0.98: HB2 GLU 75 + H LEU 72 OK 87 87 100 100 4.7-4.9 2113/2.9=73, ~2216=61...(20) HB VAL 73 + H LEU 72 OK 83 83 100 100 4.5-4.7 2.1/9925=81, ~2179=65...(25) HG LEU 29 - H ASP 40 far 0 53 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 8547 from nnoeabs.peaks (6.81, 8.00, 116.53 ppm; 4.78 A increased from 4.25 A): 2 out of 4 assignments used, quality = 0.95: H LYS 76 + H VAL 73 OK 84 85 100 99 4.9-5.0 2163/3.0=63...(8) QE TYR 112 + H VAL 73 OK 65 65 100 99 3.8-4.7 8554/2179=80...(9) QD PHE 67 - H VAL 73 far 0 97 0 - 7.9-8.7 HZ2 TRP 88 - H VAL 73 far 0 93 0 - 8.2-8.7 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; 4.40 A increased from 4.14 A): 1 out of 5 assignments used, quality = 1.00: HG1 THR 74 + H VAL 73 OK 100 100 100 100 4.1-4.2 8610/3.2=85...(14) HA TRP 88 - H VAL 73 far 0 100 0 - 7.2-7.4 HA LYS 76 - H VAL 73 far 0 87 0 - 7.3-7.5 HA PHE 67 - H VAL 73 far 0 73 0 - 8.1-8.2 HA GLU 120 - H VAL 73 far 0 99 0 - 9.6-10.1 Violated in 0 structures by 0.00 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 2.7-3.0 8996=97, 8977/2179=75...(25) QD2 LEU 42 - H VAL 73 far 0 87 0 - 9.2-9.8 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 4.2-4.5 8594/2179=83, 9978=81...(16) 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 - 6.4-6.9 QD2 LEU 79 - H VAL 73 far 0 100 0 - 8.0-8.2 QD2 LEU 64 - H VAL 73 far 0 89 0 - 8.2-8.5 QD1 LEU 132 - H VAL 73 far 0 65 0 - 9.9-10.1 Violated in 20 structures by 1.24 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 2.3-2.7 3.3/8577=62...(26) HB2 LEU 108 - H VAL 73 far 0 87 0 - 7.3-7.6 QD1 LEU 29 - H VAL 73 far 0 92 0 - 8.7-9.4 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 = 1.00: HG13 ILE 91 + H VAL 73 OK 100 100 100 100 4.3-4.7 2.1/8577=90...(19) HB2 LEU 116 - H VAL 73 far 0 98 0 - 7.5-7.9 Violated in 3 structures by 0.01 A. Peak 8601 from nnoeabs.peaks (0.60, 8.22, 110.83 ppm; 5.16 A increased from 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=84...(10) QD2 LEU 79 - H THR 74 far 0 93 0 - 7.8-8.1 QD1 LEU 66 - H THR 74 far 0 60 0 - 9.0-9.3 QD1 LEU 132 - H THR 74 far 0 87 0 - 9.5-9.8 QD2 LEU 64 - H THR 74 far 0 68 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 8602 from nnoeabs.peaks (0.22, 8.22, 110.83 ppm; 5.52 A increased from 4.65 A): 1 out of 1 assignment used, quality = 0.92: QG2 VAL 71 + H THR 74 OK 92 92 100 100 5.4-5.5 3.2/6772=90, 2.1/8601=86...(8) Violated in 0 structures by 0.00 A. Peak 8610 from nnoeabs.peaks (4.17, 8.22, 110.83 ppm; 2.86 A): 1 out of 6 assignments used, quality = 0.96: * HG1 THR 74 + H THR 74 OK 96 100 100 96 1.9-1.9 3.0/2196=42...(18) HA LYS 76 - H THR 74 far 0 83 0 - 6.8-6.8 HA GLU 120 - H THR 74 far 0 98 0 - 7.7-8.1 HA PHE 67 - H THR 74 far 0 78 0 - 8.5-8.7 HA TRP 88 - H THR 74 far 0 100 0 - 9.2-9.4 HA LEU 126 - H THR 74 far 0 76 0 - 9.2-10.2 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 = 0.87: H GLY 77 + H GLU 75 OK 87 89 100 98 4.0-4.1 6822/6799=67...(10) Violated in 0 structures by 0.00 A. Peak 8623 from nnoeabs.peaks (0.60, 8.41, 125.14 ppm; 4.49 A increased from 3.99 A): 1 out of 2 assignments used, quality = 0.83: QG1 VAL 71 + H GLU 75 OK 83 83 100 100 4.1-4.4 3.2/6786=61...(14) QD2 LEU 79 - H GLU 75 far 0 89 0 - 9.8-10.0 Violated in 0 structures by 0.00 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 4.2-4.6 6814/6799=91...(12) HB2 LEU 72 + H GLU 75 OK 100 100 100 100 5.1-5.2 3.0/6787=87...(10) QD1 LEU 69 - H GLU 75 far 0 100 0 - 8.1-8.3 Violated in 0 structures by 0.00 A. Peak 8626 from nnoeabs.peaks (1.52, 8.41, 125.14 ppm; 5.57 A increased from 4.69 A): 1 out of 2 assignments used, quality = 0.88: HD2 LYS 76 + H GLU 75 OK 88 93 95 100 4.8-5.9 9970/2231=86...(6) HG3 LYS 76 - H GLU 75 far 0 97 0 - 5.9-6.2 Violated in 2 structures by 0.03 A. Peak 8627 from nnoeabs.peaks (1.85, 8.41, 125.14 ppm; 5.06 A increased from 4.50 A): 1 out of 3 assignments used, quality = 0.96: HB3 LYS 76 + H GLU 75 OK 96 97 100 99 4.7-4.9 6813/6799=85...(8) HB3 LEU 126 - H GLU 75 far 0 99 0 - 8.4-8.8 HG LEU 69 - H GLU 75 far 0 95 0 - 8.8-9.1 Violated in 0 structures by 0.00 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 1.9-2.0 8610/6790=55...(15) HA LYS 76 - H GLU 75 far 0 65 0 - 5.2-5.3 HA GLU 120 - H GLU 75 far 0 90 0 - 9.5-9.8 HA TRP 88 - H GLU 75 far 0 98 0 - 9.9-10.3 HA PHE 67 - H GLU 75 far 0 92 0 - 10.0-10.2 Violated in 0 structures by 0.00 A. Peak 8648 from nnoeabs.peaks (0.74, 6.79, 115.56 ppm; 4.81 A increased from 3.85 A): 1 out of 5 assignments used, quality = 0.92: QD1 LEU 72 + H LYS 76 OK 92 92 100 100 4.6-4.7 8630/6807=66...(11) QG2 VAL 73 - H LYS 76 far 0 95 0 - 5.3-5.4 QD2 LEU 72 - H LYS 76 far 0 85 0 - 6.3-6.4 QD1 LEU 108 - H LYS 76 far 0 100 0 - 9.6-9.8 QD2 LEU 108 - H LYS 76 far 0 96 0 - 9.9-10.4 Violated in 0 structures by 0.00 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 3.8-4.0 8823=95, 11568/2284=55...(23) Violated in 0 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 4.0-4.3 8994=90, 8582/6802=67...(21) 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 97 3.2-3.4 11722=70, 6820/6834=66...(6) QE TYR 112 - H GLY 78 far 0 83 0 - 6.6-7.1 HZ2 TRP 88 - H GLY 78 far 0 81 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 8670 from nnoeabs.peaks (6.93, 8.82, 121.54 ppm; 5.60 A increased from 4.48 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 112 + H LEU 79 OK 99 100 100 99 4.9-5.7 8551/8562=85...(4) Violated in 1 structures by 0.01 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 - 7.0-7.2 Violated in 20 structures by 2.14 A. Peak 8672 from nnoeabs.peaks (0.78, 7.36, 102.81 ppm; 4.28 A): 1 out of 7 assignments used, quality = 0.91: QD2 LEU 126 + H GLY 77 OK 91 93 100 98 3.5-4.2 2.1/8673=65, ~10258=34...(13) QG2 THR 74 - H GLY 77 far 0 99 0 - 4.9-5.1 QG2 VAL 73 - H GLY 77 far 0 81 0 - 6.2-6.5 QD1 LEU 72 - H GLY 77 far 0 85 0 - 6.6-6.7 QD1 LEU 79 - H GLY 77 far 0 100 0 - 7.8-8.0 QD2 LEU 72 - H GLY 77 far 0 92 0 - 8.1-8.2 QG1 VAL 80 - H GLY 77 far 0 83 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 8673 from nnoeabs.peaks (0.65, 7.36, 102.81 ppm; 4.65 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 126 + H GLY 77 OK 96 96 100 100 3.6-4.5 2.1/8672=83...(10) QD1 ILE 83 - H GLY 77 far 0 71 0 - 8.8-9.3 Violated in 0 structures by 0.00 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 4.1-4.3 8649/6822=89...(18) 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 4.5-4.9 8561/6834=91...(10) 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 5.5-5.8 2218/8683=93...(5) HB3 ARG 124 - H GLY 77 far 0 100 0 - 7.6-8.4 Violated in 4 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 = 1.00: HB2 GLU 81 + H GLY 77 OK 100 100 100 100 4.5-4.8 3.0/8678=61, ~8768=39...(32) HB3 GLU 81 + H GLY 77 OK 93 93 100 100 4.1-4.3 3.0/8678=61, ~8768=39...(32) Violated in 0 structures by 0.00 A. Peak 8678 from nnoeabs.peaks (2.15, 7.36, 102.81 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.97: HG2 GLU 81 + H GLY 77 OK 97 97 100 100 4.5-4.9 8768/3.0=80, 8769/3.0=75...(22) HB2 GLU 75 - H GLY 77 far 0 60 0 - 5.4-5.6 Violated in 1 structures by 0.00 A. Peak 8679 from nnoeabs.peaks (2.28, 7.36, 102.81 ppm; 6.40 A increased from 5.68 A): 2 out of 5 assignments used, quality = 1.00: HG3 GLU 81 + H GLY 77 OK 97 97 100 100 6.1-6.3 1.8/8678=100...(22) HG3 GLU 75 + H GLY 77 OK 95 95 100 100 6.0-6.1 3.9/8683=93...(8) HG2 GLU 120 - H GLY 77 far 0 76 0 - 7.3-8.1 HG3 GLU 90 - H GLY 77 far 0 85 0 - 8.5-9.7 HG2 GLU 90 - H GLY 77 far 0 100 0 - 9.2-10.9 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 3.1-3.3 8559=66, 8692/6834=65...(11) 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 = 0.97: HB THR 74 + H GLY 77 OK 97 98 100 99 4.7-4.9 3.0/8681=83...(7) HA ILE 91 - H GLY 77 far 0 100 0 - 9.1-9.5 Violated in 3 structures by 0.00 A. Peak 8683 from nnoeabs.peaks (3.98, 7.36, 102.81 ppm; 4.17 A increased from 3.93 A): 1 out of 2 assignments used, quality = 0.95: HA GLU 75 + H GLY 77 OK 95 100 100 95 3.8-4.1 3.6/6822=70...(6) HB3 SER 127 - H GLY 77 far 0 97 0 - 9.8-10.2 Violated in 0 structures by 0.00 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 - 7.1-8.6 Violated in 20 structures by 2.86 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 2.3-2.7 8558=71, 8681/6834=42...(16) Violated in 0 structures by 0.00 A. Peak 8693 from nnoeabs.peaks (3.72, 8.34, 110.56 ppm; 5.01 A increased from 4.71 A): 1 out of 2 assignments used, quality = 0.99: HB THR 74 + H GLY 78 OK 99 99 100 100 4.6-5.0 3.0/8692=93...(14) HA ILE 91 - H GLY 78 far 0 81 0 - 9.2-9.6 Violated in 2 structures by 0.00 A. Peak 8694 from nnoeabs.peaks (4.18, 8.34, 110.56 ppm; 4.31 A): 0 out of 4 assignments used, quality = 0.00: HG1 THR 74 - H GLY 78 far 0 96 0 - 5.3-5.6 HA GLU 120 - H GLY 78 far 0 85 0 - 8.8-9.5 HA CYS 121 - H GLY 78 far 0 100 0 - 9.2-10.0 HA TRP 88 - H GLY 78 far 0 96 0 - 9.3-9.7 Violated in 20 structures by 1.00 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 92 99 100 93 3.4-4.0 9994/3.6=38...(7) HB3 GLU 81 + H GLY 78 OK 81 85 100 96 3.2-3.6 11010/9979=69...(6) HB ILE 83 - H GLY 78 far 0 99 0 - 8.9-9.1 Violated in 0 structures by 0.00 A. Peak 8698 from nnoeabs.peaks (1.49, 8.34, 110.56 ppm; 6.31 A increased from 5.31 A): 1 out of 1 assignment used, quality = 0.68: HG LEU 126 + H GLY 78 OK 68 68 100 100 5.9-6.1 2.1/8701=100, ~10253=87...(20) Violated in 0 structures by 0.00 A. Peak 8700 from nnoeabs.peaks (0.78, 8.34, 110.56 ppm; 4.26 A increased from 3.58 A): 2 out of 7 assignments used, quality = 1.00: QG2 THR 74 + H GLY 78 OK 99 99 100 100 4.2-4.5 3.2/8692=76, 8705/3.0=59...(15) QD2 LEU 126 + H GLY 78 OK 93 93 100 100 3.4-4.2 2.1/8701=82, 8710/3.0=65...(24) QG2 VAL 73 - H GLY 78 far 0 81 0 - 5.3-5.6 QD1 LEU 79 - H GLY 78 far 0 100 0 - 6.4-6.5 QD1 LEU 72 - H GLY 78 far 0 85 0 - 7.3-7.4 QG1 VAL 80 - H GLY 78 far 0 83 0 - 7.3-7.5 QD2 LEU 72 - H GLY 78 far 0 92 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 8701 from nnoeabs.peaks (0.65, 8.34, 110.56 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.87: QD1 LEU 126 + H GLY 78 OK 87 87 100 100 2.9-3.4 9497=60, 10253/3.0=52...(23) QD1 ILE 83 - H GLY 78 far 0 85 0 - 7.4-7.9 HB3 LEU 116 - H GLY 78 far 0 76 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 8702 from nnoeabs.peaks (0.44, 8.34, 110.56 ppm; 4.21 A): 1 out of 1 assignment used, quality = 0.87: QG2 VAL 82 + H GLY 78 OK 87 89 100 98 3.4-3.6 9979=74, 8585/8561=57...(10) 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 3.3-3.5 8561=94, 8570/3.0=64...(11) 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 2.5-2.7 8562=89, 8715/2.8=51...(13) Violated in 0 structures by 0.00 A. Peak 8775 from nnoeabs.peaks (0.67, 7.33, 120.34 ppm; 5.37 A): 2 out of 2 assignments used, quality = 0.99: QD1 ILE 83 + H GLU 81 OK 99 99 100 100 4.5-5.0 8742/3.6=88...(10) QD1 LEU 126 + H GLU 81 OK 21 60 100 35 5.0-5.4 10339/8776=23...(4) Violated in 0 structures by 0.00 A. Peak 8776 from nnoeabs.peaks (0.42, 7.33, 120.34 ppm; 4.75 A increased from 4.22 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 82 + H GLU 81 OK 100 100 100 100 4.5-4.7 6896/6881=91...(19) QD2 LEU 132 - H GLU 81 far 0 73 0 - 7.0-7.2 Violated in 0 structures by 0.00 A. Peak 8777 from nnoeabs.peaks (1.35, 7.33, 120.34 ppm; 5.21 A increased from 4.90 A): 1 out of 4 assignments used, quality = 0.73: HB VAL 82 + H GLU 81 OK 73 73 100 100 4.9-5.1 2.1/8776=86, 4.0/6881=84...(13) HG2 LYS 85 - H GLU 81 far 0 71 0 - 6.4-6.6 HG LEU 132 - H GLU 81 far 0 57 0 - 8.3-8.4 HD3 LYS 76 - H GLU 81 far 0 100 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 8778 from nnoeabs.peaks (1.57, 7.33, 120.34 ppm; 5.14 A increased from 4.57 A): 1 out of 7 assignments used, quality = 0.83: HB3 LEU 79 + H GLU 81 OK 83 85 100 98 4.9-5.0 ~6886=41, ~6884=41...(14) HB2 LEU 126 - H GLU 81 lone 9 100 55 15 5.0-5.7 3.1/8775=11, 3544/4.0=3 HB2 LEU 79 - H GLU 81 far 0 65 0 - 5.8-5.9 HD2 LYS 85 - H GLU 81 far 0 100 0 - 6.5-8.3 HD3 LYS 85 - H GLU 81 far 0 99 0 - 6.6-8.4 HG2 ARG 109 - H GLU 81 far 0 99 0 - 8.1-10.5 HG3 ARG 109 - H GLU 81 far 0 97 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 8792 from nnoeabs.peaks (0.75, 7.63, 118.66 ppm; 3.66 A): 0 out of 8 assignments used, quality = 0.00: QD1 LEU 79 - H VAL 82 far 0 65 0 - 4.7-4.9 QG2 VAL 73 - H VAL 82 far 0 100 0 - 4.9-5.3 QG2 THR 74 - H VAL 82 far 0 60 0 - 7.0-7.2 QD1 ILE 136 - H VAL 82 far 0 100 0 - 7.5-7.7 QD1 LEU 108 - H VAL 82 far 0 99 0 - 8.2-8.7 QD1 LEU 72 - H VAL 82 far 0 100 0 - 8.5-8.9 QD2 LEU 108 - H VAL 82 far 0 73 0 - 9.5-9.9 QD2 LEU 72 - H VAL 82 far 0 99 0 - 10.0-10.3 Violated in 20 structures by 0.68 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 3.7-3.9 8585/6896=60, 9921=49...(22) 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 4 89 5 - 4.6-8.1 HB2 LEU 132 - H VAL 82 far 0 97 0 - 8.5-8.7 Violated in 20 structures by 2.87 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 3.5-4.0 2.1/8848=95, 10445=79...(6) HA LYS 85 - HD21 ASN 84 far 0 57 0 - 7.8-7.9 HA3 GLY 78 - HD21 ASN 84 far 0 68 0 - 8.8-10.4 HA SER 138 - HD21 ASN 84 far 0 97 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 8842 from nnoeabs.peaks (4.04, 6.64, 110.66 ppm; 4.51 A increased from 4.25 A): 1 out of 1 assignment used, quality = 0.89: HA GLU 81 + HD21 ASN 84 OK 89 89 100 100 4.3-4.5 8844/1.7=85, 10771=76...(7) Violated in 0 structures by 0.00 A. Peak 8843 from nnoeabs.peaks (4.26, 7.43, 110.66 ppm; 5.31 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 135 + HD22 ASN 84 OK 100 100 100 100 4.8-5.2 2.1/8845=99, 8841/1.7=93...(6) HA3 GLY 78 - HD22 ASN 84 far 0 83 0 - 7.6-9.0 Violated in 0 structures by 0.00 A. Peak 8844 from nnoeabs.peaks (4.04, 7.43, 110.66 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.87: HA GLU 81 + HD22 ASN 84 OK 87 89 100 99 2.6-2.9 8842/1.7=71...(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 3 assignments used, quality = 1.00: QB ALA 135 + HD22 ASN 84 OK 100 100 100 100 3.0-3.4 8848/1.7=78, 9658=60...(11) HG3 LYS 85 - HD22 ASN 84 far 0 99 0 - 5.6-5.8 HB3 LEU 79 - HD22 ASN 84 far 0 76 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 8846 from nnoeabs.peaks (1.34, 7.43, 110.66 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.67: HG2 LYS 85 + HD22 ASN 84 OK 67 87 100 77 4.8-5.1 2604/10030=56...(3) Violated in 0 structures by 0.00 A. Peak 8847 from nnoeabs.peaks (0.82, 7.43, 110.66 ppm; 3.04 A): 1 out of 2 assignments used, quality = 0.75: QG1 VAL 80 + HD22 ASN 84 OK 75 81 100 94 2.2-2.6 8849/1.7=62, 8766=48...(9) QD2 LEU 126 - HD22 ASN 84 far 0 65 0 - 8.9-9.4 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 2.0-2.5 9659=80, 8845/1.7=65...(9) HG3 LYS 85 - HD21 ASN 84 far 0 100 0 - 7.2-7.3 HB3 LEU 79 - HD21 ASN 84 far 0 60 0 - 8.7-9.1 Violated in 0 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 96 2.1-2.4 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): 1 out of 6 assignments used, quality = 0.92: QB ALA 135 + H ASN 84 OK 92 92 100 100 3.2-3.4 10452=60, 9998/6925=56...(15) HG3 LYS 85 - H ASN 84 far 4 87 5 - 4.0-4.4 HD2 LYS 85 - H ASN 84 far 0 60 0 - 5.8-6.7 HG2 ARG 109 - H ASN 84 far 0 71 0 - 7.2-9.6 HB3 LEU 79 - H ASN 84 far 0 96 0 - 7.8-8.0 HG3 LYS 76 - H ASN 84 far 0 97 0 - 8.2-8.7 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 5.1-5.2 3.2/6920=76, 2496/3.2=72...(18) QD2 LEU 132 - H ASN 84 far 0 97 0 - 8.3-8.6 Violated in 2 structures by 0.00 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 4.0-4.5 2.1/8847=100, ~8765=100...(4) HD3 LYS 86 - HD22 ASN 84 far 0 99 0 - 8.0-9.6 Violated in 0 structures by 0.00 A. Peak 8863 from nnoeabs.peaks (2.17, 8.56, 116.66 ppm; 6.71 A increased from 6.31 A): 1 out of 4 assignments used, quality = 1.00: HB3 LYS 86 + H LYS 85 OK 100 100 100 100 5.3-6.4 4.0/6967=100...(5) HG2 PRO 129 - H CYS 121 far 0 37 0 - 7.4-8.2 HB2 MET 46 - H CYS 121 far 0 27 0 - 8.5-12.9 HG LEU 29 - H ASP 40 far 0 67 0 - 9.1-9.9 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 3.6-4.0 8908=81, 6988/6967=74...(12) H TYR 115 - H CYS 121 far 0 35 0 - 9.5-10.3 H SER 138 - H LYS 85 far 0 92 0 - 10.0-10.4 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 3.4-3.8 3.1/6967=87, 2.9/8839=70...(8) 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 - 5.4-6.5 QB ALA 104 - H LYS 86 far 0 65 0 - 10.0-10.5 Violated in 20 structures by 1.54 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 4.6-4.9 3.2/10048=95...(9) QG2 ILE 136 - H LYS 86 far 0 68 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 8870 from nnoeabs.peaks (0.71, 7.55, 117.50 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.90: QD2 LEU 87 + H LYS 86 OK 90 100 90 100 3.2-5.0 2801/6988=60...(16) QD1 LEU 87 - H LYS 86 far 0 100 0 - 5.0-5.2 Violated in 2 structures by 0.12 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 3.7-4.3 8877/6988=75...(13) Violated in 2 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 4.9-5.0 3.0/8839=98, 4.7/6967=93...(8) HB3 ASN 139 - H LYS 86 far 0 71 0 - 7.3-8.2 HE3 LYS 76 - H LYS 86 far 0 89 0 - 8.1-10.2 HE2 LYS 76 - H LYS 86 far 0 81 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 8876 from nnoeabs.peaks (0.42, 8.12, 116.88 ppm; 4.65 A increased from 3.91 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 82 + H LEU 87 OK 100 100 100 100 4.0-4.5 2.1/8877=98, 8831=97...(14) Violated in 0 structures by 0.00 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 2.1-3.0 8829=75, 2.4/8887=51...(18) Violated in 0 structures by 0.00 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 99 2.2-3.1 9973=66, 8877/7008=50...(16) QG1 VAL 82 - H LEU 95 far 0 54 0 - 9.2-9.6 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 99 2.7-3.3 2.4/8877=73, 9972=47...(16) Violated in 0 structures by 0.00 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 4.3-4.7 2.9/6996=100...(9) 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 3.6-4.0 8865=91, 6967/6988=80...(12) Violated in 0 structures by 0.00 A. Peak 8912 from nnoeabs.peaks (7.91, 9.54, 128.00 ppm; 5.21 A): 1 out of 3 assignments used, quality = 0.95: H ILE 83 + HE1 TRP 88 OK 95 95 100 100 4.1-4.7 2.9/8914=95, 10025=83...(14) HD22 ASN 139 - HE1 TRP 88 far 0 89 0 - 5.8-6.8 H ASN 139 - HE1 TRP 88 far 0 93 0 - 7.8-9.2 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 2.5-3.2 8832=81, 2515/8923=48...(15) 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 4 assignments used, quality = 1.00: HA PHE 106 + HE1 TRP 88 OK 97 98 100 99 4.4-5.0 9232/10215=68...(8) HA LYS 86 + HE1 TRP 88 OK 88 89 100 99 4.6-5.1 10011/8914=89...(8) HB3 SER 103 - HE1 TRP 88 far 0 95 0 - 9.9-11.1 HA3 GLY 143 - HE1 TRP 88 far 0 76 0 - 9.9-16.6 Violated in 0 structures by 0.00 A. Peak 8916 from nnoeabs.peaks (3.31, 9.54, 128.00 ppm; 5.42 A increased from 4.33 A): 2 out of 2 assignments used, quality = 1.00: HB2 TRP 88 + HE1 TRP 88 OK 100 100 100 100 5.1-5.2 5.3=100 HD3 ARG 109 + HE1 TRP 88 OK 25 100 25 100 3.5-6.0 3.0/8920=83, 3.6/8919=77...(18) Violated in 0 structures by 0.00 A. Peak 8917 from nnoeabs.peaks (3.09, 9.54, 128.00 ppm; 4.82 A increased from 4.29 A): 2 out of 5 assignments used, quality = 0.95: HA ALA 105 + HE1 TRP 88 OK 81 81 100 100 4.2-4.8 2.1/8922=90, ~9210=66...(13) HB3 TRP 88 + HE1 TRP 88 OK 74 81 100 92 4.7-4.8 5.3=76, 8927/8922=45...(5) HD2 ARG 109 - HE1 TRP 88 far 4 71 5 - 5.1-6.0 HE2 LYS 86 - HE1 TRP 88 far 0 73 0 - 6.9-8.0 HE3 LYS 86 - HE1 TRP 88 far 0 71 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 8918 from nnoeabs.peaks (1.93, 9.54, 128.00 ppm; 3.99 A): 1 out of 5 assignments used, quality = 0.83: HG13 ILE 83 + HE1 TRP 88 OK 83 83 100 100 3.1-3.7 1.8/8921=84...(19) HB2 LYS 86 - HE1 TRP 88 far 0 87 0 - 6.8-7.9 HB ILE 136 - HE1 TRP 88 far 0 78 0 - 7.9-8.9 HB2 ARG 140 - HE1 TRP 88 far 0 99 0 - 9.5-11.6 HB2 ARG 89 - HE1 TRP 88 far 0 100 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 8919 from nnoeabs.peaks (1.75, 9.54, 128.00 ppm; 4.50 A): 1 out of 6 assignments used, quality = 0.60: HB3 ARG 109 + HE1 TRP 88 OK 60 60 100 100 2.2-4.3 2.8/8920=64...(26) HB ILE 83 - HE1 TRP 88 far 15 100 15 - 4.6-5.4 HB3 GLU 81 - HE1 TRP 88 far 0 73 0 - 8.7-9.4 HG3 ARG 89 - HE1 TRP 88 far 0 68 0 - 8.8-11.7 HG3 ARG 140 - HE1 TRP 88 far 0 97 0 - 9.5-12.0 HB2 GLU 81 - HE1 TRP 88 far 0 96 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 8920 from nnoeabs.peaks (1.55, 9.54, 128.00 ppm; 4.55 A): 1 out of 5 assignments used, quality = 0.89: HG2 ARG 109 + HE1 TRP 88 OK 89 93 95 100 3.8-4.9 2.8/8919=66...(25) QB ALA 135 - HE1 TRP 88 far 0 68 0 - 5.7-6.5 HB3 LEU 79 - HE1 TRP 88 far 0 100 0 - 7.9-8.4 HG3 LYS 85 - HE1 TRP 88 far 0 60 0 - 8.5-9.1 HG3 LYS 76 - HE1 TRP 88 far 0 78 0 - 8.9-9.8 Violated in 1 structures by 0.02 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 2.1-2.9 1.8/8918=64, 3.2/8923=52...(18) HG LEU 79 - HE1 TRP 88 far 0 95 0 - 5.8-6.4 HG LEU 87 - HE1 TRP 88 far 0 83 0 - 8.1-8.6 HG2 LYS 85 - HE1 TRP 88 far 0 100 0 - 9.2-9.8 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 = 0.94: QB ALA 105 + HE1 TRP 88 OK 94 95 100 99 3.6-4.1 9210/2.6=75, 10215=67...(13) Violated in 1 structures by 0.00 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 2.8-3.7 8836=79, 2515/8914=60...(23) QD1 LEU 64 - HE1 TRP 88 far 0 98 0 - 9.2-10.0 Violated in 2 structures by 0.00 A. Peak 8924 from nnoeabs.peaks (0.68, 9.54, 128.00 ppm; 4.45 A increased from 3.75 A): 1 out of 3 assignments used, quality = 0.97: QD1 ILE 83 + HE1 TRP 88 OK 97 97 100 100 3.7-4.3 10024=95, 2.1/8921=89...(24) QD2 LEU 87 - HE1 TRP 88 far 0 71 0 - 5.3-8.5 QD1 LEU 87 - HE1 TRP 88 far 0 73 0 - 7.7-8.2 Violated in 0 structures by 0.00 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 3.2-3.6 8830=66, 8828/2.8=58...(23) Violated in 0 structures by 0.00 A. Peak 8934 from nnoeabs.peaks (1.92, 7.54, 118.45 ppm; 5.01 A increased from 4.45 A): 3 out of 11 assignments used, quality = 0.98: HB2 LYS 86 + H TRP 88 OK 88 98 100 90 4.3-4.8 6992/7008=71...(5) HB2 ARG 89 + H TRP 88 OK 58 99 90 66 4.7-6.3 2866/7024=55...(3) QE MET 68 + H LEU 95 OK 51 53 100 97 4.3-4.8 8420/3.0=59, 8421/3.5=58...(7) HB3 ARG 89 - H TRP 88 poor 13 71 30 63 4.9-6.3 4.4/7024=53, 3.0/10069=21 HG13 ILE 83 - H TRP 88 far 0 97 0 - 6.1-7.5 HB3 LEU 69 - H LEU 95 far 0 49 0 - 8.4-8.9 HB2 MET 59 - H LEU 95 far 0 66 0 - 8.4-10.0 HB3 ARG 89 - H LEU 95 far 0 41 0 - 9.1-10.5 HB2 ARG 89 - H LEU 95 far 0 65 0 - 9.1-10.2 HB2 GLN 62 - H LEU 95 far 0 68 0 - 9.2-11.1 HB3 PRO 98 - H LEU 95 far 0 39 0 - 9.9-10.4 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 3.7-3.9 7057/7048=80...(18) HG3 LYS 93 - H GLU 90 far 0 85 0 - 7.0-7.7 HB2 LYS 76 - H GLU 90 far 0 71 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 8954 from nnoeabs.peaks (0.72, 7.75, 117.84 ppm; 4.68 A increased from 3.94 A): 1 out of 4 assignments used, quality = 0.97: QD2 LEU 87 + H GLU 90 OK 97 97 100 100 4.4-4.5 11404=74, 2775/11690=71...(14) QD1 LEU 87 - H GLU 90 far 0 97 0 - 5.0-5.8 QD1 LEU 108 - H GLU 90 far 0 65 0 - 5.4-5.8 QD2 LEU 108 - H GLU 90 far 0 97 0 - 6.8-7.5 Violated in 0 structures by 0.00 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 4.0-4.3 2986/7048=77...(23) Violated in 0 structures by 0.00 A. Peak 8956 from nnoeabs.peaks (3.70, 7.75, 117.84 ppm; 5.60 A increased from 5.27 A): 1 out of 1 assignment used, quality = 1.00: HA ILE 91 + H GLU 90 OK 100 100 100 100 5.2-5.3 2.9/7048=100...(11) Violated in 0 structures by 0.00 A. Peak 8959 from nnoeabs.peaks (0.77, 7.53, 120.51 ppm; 4.74 A increased from 3.79 A): 3 out of 7 assignments used, quality = 0.99: QD1 LEU 72 + H ILE 91 OK 93 93 100 100 4.6-4.9 8541/2986=71...(18) QG2 VAL 73 + H ILE 91 OK 72 90 80 100 4.9-5.4 8977/2986=90...(11) QD1 LEU 108 + H ILE 91 OK 71 71 100 100 4.3-4.7 9012/7067=80...(9) QD2 LEU 95 - H ILE 91 far 0 99 0 - 5.6-5.9 QD2 LEU 72 - H ILE 91 far 0 97 0 - 5.8-6.2 QD1 LEU 79 - H ILE 91 far 0 97 0 - 8.0-8.4 QG2 THR 74 - H ILE 91 far 0 96 0 - 9.5-10.1 Violated in 0 structures by 0.00 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 5.0-6.6 3.8/7047=93, ~7035=81...(9) HD3 LYS 93 - H ILE 91 far 0 100 0 - 7.3-8.4 HB2 MET 68 - H ILE 91 far 0 90 0 - 8.2-8.6 HB2 LEU 95 - H ILE 91 far 0 83 0 - 9.1-9.5 HB VAL 71 - H ILE 91 far 0 83 0 - 9.4-10.0 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 3.8-4.5 8998/2962=62...(11) Violated in 0 structures by 0.00 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 3.7-4.4 8998/7070=70...(10) Violated in 0 structures by 0.00 A. Peak 9007 from nnoeabs.peaks (5.02, 8.67, 113.41 ppm; 3.58 A): 1 out of 1 assignment used, quality = 0.99: * HG1 THR 92 + H THR 92 OK 99 100 100 99 1.9-3.4 3.0/7076=64, 2.8/7075=54...(15) 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 2.3-3.1 3.0/7086=68, 9007/3.2=59...(13) Violated in 0 structures by 0.00 A. Peak 9012 from nnoeabs.peaks (0.77, 8.67, 113.41 ppm; 3.76 A): 1 out of 6 assignments used, quality = 0.70: QD1 LEU 108 + H THR 92 OK 70 71 100 99 2.9-3.3 10230/2.9=50, 10553=45...(17) QD2 LEU 95 - H THR 92 far 0 99 0 - 4.6-4.9 QG2 VAL 73 - H THR 92 far 0 90 0 - 5.6-6.1 QD1 LEU 72 - H THR 92 far 0 93 0 - 5.9-6.2 QD2 LEU 72 - H THR 92 far 0 97 0 - 6.2-6.5 QD1 LEU 79 - H THR 92 far 0 97 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 9013 from nnoeabs.peaks (1.66, 8.67, 113.41 ppm; 5.43 A increased from 4.34 A): 1 out of 7 assignments used, quality = 0.78: HG LEU 97 + H THR 92 OK 78 78 100 100 5.2-5.5 2.1/10136=81, ~9017=70...(20) HG2 ARG 89 - H THR 92 far 5 100 5 - 5.7-6.9 HD2 LYS 93 - H THR 92 far 0 90 0 - 6.0-6.9 HD3 LYS 93 - H THR 92 far 0 97 0 - 6.2-7.5 HB2 LEU 95 - H THR 92 far 0 100 0 - 7.3-7.6 HB2 MET 68 - H THR 92 far 0 100 0 - 7.6-8.0 HB VAL 71 - H THR 92 far 0 100 0 - 9.9-10.4 Violated in 3 structures by 0.01 A. Peak 9014 from nnoeabs.peaks (1.91, 8.67, 113.41 ppm; 4.91 A increased from 4.14 A): 1 out of 8 assignments used, quality = 0.89: HB3 LYS 93 + H THR 92 OK 89 89 100 100 4.5-4.8 3034/3.2=77, 10093=74...(13) HB2 ARG 89 - H THR 92 far 0 71 0 - 5.5-6.0 HB3 ARG 89 - H THR 92 far 0 99 0 - 5.6-5.9 QE MET 68 - H THR 92 far 0 100 0 - 7.4-7.6 HB ILE 101 - H THR 92 far 0 99 0 - 8.1-8.6 HB3 LEU 69 - H THR 92 far 0 100 0 - 8.5-9.0 HB2 MET 59 - H THR 92 far 0 97 0 - 8.8-9.5 HB2 LYS 86 - H THR 92 far 0 99 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 9034 from nnoeabs.peaks (0.88, 7.62, 120.75 ppm; 5.92 A increased from 5.57 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 97 + H LYS 93 OK 100 100 100 100 4.9-5.6 9130/7086=97...(18) QD1 ILE 101 - H LYS 93 far 0 100 0 - 6.4-6.6 QD1 LEU 64 - H LYS 93 far 0 81 0 - 7.3-7.8 QG2 ILE 101 - H LYS 93 far 0 100 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 9035 from nnoeabs.peaks (0.76, 7.62, 120.75 ppm; 5.29 A increased from 4.23 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 108 + H LYS 93 OK 93 93 100 100 5.1-5.4 10230/3.6=83...(8) QD2 LEU 95 + H LYS 93 OK 82 89 100 93 5.1-5.3 7128/10091=45...(10) QD1 LEU 72 - H LYS 93 far 0 100 0 - 5.6-6.2 QD2 LEU 72 - H LYS 93 far 0 100 0 - 6.0-6.6 QG2 VAL 73 - H LYS 93 far 0 100 0 - 7.5-7.9 Violated in 0 structures by 0.00 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 - 7.6-8.1 HB3 SER 100 - H LYS 93 far 0 76 0 - 9.7-11.7 Violated in 20 structures by 3.35 A. Peak 9044 from nnoeabs.peaks (8.07, 7.81, 108.31 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.99: H ASN 96 + H GLY 94 OK 99 99 100 100 4.0-4.4 7123/7110=81, 9097=79...(13) Violated in 1 structures by 0.01 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 4.1-4.3 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; 5.63 A increased from 5.00 A): 3 out of 4 assignments used, quality = 1.00: QG2 THR 92 + H GLY 94 OK 100 100 100 100 5.4-5.6 10087=93, 7086/7096=92...(12) HB2 LEU 72 + H GLY 94 OK 95 95 100 100 5.0-5.7 3.1/8545=87, 3.2/8546=62...(16) QD1 LEU 69 + H GLY 94 OK 84 95 95 93 5.4-5.9 9894/10082=72...(6) HG2 LYS 76 - H GLY 94 far 0 97 0 - 7.9-8.7 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 4.6-4.9 10082=94, 3.2/9001=87...(11) QD1 LEU 29 - H GLY 94 far 0 68 0 - 9.0-9.9 HB2 LEU 108 - H GLY 94 far 0 99 0 - 9.1-9.5 QD2 LEU 29 - H GLY 94 far 0 81 0 - 9.1-9.7 HB2 LEU 64 - H GLY 94 far 0 89 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 9049 from nnoeabs.peaks (0.77, 7.81, 108.31 ppm; 3.91 A increased from 3.29 A): 3 out of 5 assignments used, quality = 1.00: QD2 LEU 95 + H GLY 94 OK 97 99 100 98 3.7-3.9 7119/7110=67...(19) QD2 LEU 72 + H GLY 94 OK 92 97 95 99 3.8-4.3 9053/7108=65, 8546=60...(13) QD1 LEU 72 + H GLY 94 OK 32 93 35 99 4.0-4.5 8545=61, 2.1/8546=46...(14) QD1 LEU 108 - H GLY 94 far 0 71 0 - 6.4-6.6 QG2 VAL 73 - H GLY 94 far 0 90 0 - 7.1-7.6 Violated in 0 structures by 0.00 A. Peak 9057 from nnoeabs.peaks (0.94, 7.54, 118.97 ppm; 5.30 A increased from 4.46 A): 1 out of 8 assignments used, quality = 0.81: QG2 ILE 91 + H LEU 95 OK 81 93 100 86 4.9-5.1 10082/7110=63...(6) QG2 ILE 91 - H TRP 88 far 0 58 0 - 5.7-6.8 QD2 LEU 29 - H LEU 95 far 0 68 0 - 7.0-7.5 HB2 LEU 108 - H TRP 88 far 0 61 0 - 7.0-7.9 HB2 LEU 64 - H LEU 95 far 0 78 0 - 7.2-9.4 QD1 LEU 29 - H LEU 95 far 0 81 0 - 7.3-8.0 HB2 LEU 108 - H LEU 95 far 0 96 0 - 8.7-9.1 QG2 VAL 63 - H LEU 95 far 0 93 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 9058 from nnoeabs.peaks (1.15, 7.54, 118.97 ppm; 5.28 A increased from 4.69 A): 2 out of 9 assignments used, quality = 1.00: QG2 THR 92 + H LEU 95 OK 100 100 100 100 5.1-5.2 3006/9003=76...(12) QD1 LEU 69 + H LEU 95 OK 93 95 100 99 4.8-5.1 9894/9057=65...(10) QG2 THR 92 - H TRP 88 far 0 68 0 - 6.0-6.3 HB2 LEU 72 - H LEU 95 far 0 95 0 - 6.6-7.0 QD1 LEU 69 - H TRP 88 far 0 60 0 - 7.3-8.2 HG2 LYS 76 - H TRP 88 far 0 62 0 - 7.8-8.3 HB2 LEU 72 - H TRP 88 far 0 60 0 - 8.1-8.9 HG LEU 64 - H LEU 95 far 0 92 0 - 8.8-9.2 HG2 LYS 76 - H LEU 95 far 0 97 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 9060 from nnoeabs.peaks (1.90, 7.54, 118.97 ppm; 4.84 A increased from 4.55 A): 2 out of 10 assignments used, quality = 0.97: QE MET 68 + H LEU 95 OK 95 97 100 98 4.3-4.8 8420/3.0=67, 8421/3.5=65...(7) HB2 LYS 86 + H TRP 88 OK 34 51 100 67 4.3-4.8 6992/4.6=37, 3.0/2670=29...(5) HB3 ARG 89 - H TRP 88 far 10 67 15 - 4.9-6.3 HB3 LYS 93 - H LEU 95 far 0 99 0 - 5.3-5.4 HG13 ILE 83 - H TRP 88 far 0 54 0 - 6.1-7.5 HB3 LEU 69 - H LEU 95 far 0 99 0 - 8.4-8.9 HB2 MET 59 - H LEU 95 far 0 78 0 - 8.4-10.0 HB3 LYS 93 - H TRP 88 far 0 66 0 - 9.0-9.3 HB3 ARG 89 - H LEU 95 far 0 100 0 - 9.1-10.5 HB2 GLN 62 - H LEU 95 far 0 60 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 9086 from nnoeabs.peaks (3.66, 8.08, 116.13 ppm; 4.59 A increased from 3.87 A): 2 out of 2 assignments used, quality = 1.00: HA THR 92 + H ASN 96 OK 99 99 100 100 4.2-4.7 9101/7149=68...(16) HA2 GLY 94 + H ASN 96 OK 74 78 95 100 4.1-5.0 3.5/7123=83, 1.8/9087=71...(11) Violated in 0 structures by 0.00 A. Peak 9087 from nnoeabs.peaks (3.96, 8.08, 116.13 ppm; 4.91 A increased from 4.13 A): 1 out of 2 assignments used, quality = 0.95: HA3 GLY 94 + H ASN 96 OK 95 100 95 100 4.6-5.2 3.5/7123=89, 3.0/9097=78...(6) HA LEU 29 - H ASN 96 far 0 89 0 - 8.9-9.9 Violated in 1 structures by 0.02 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 4.2-4.7 3.0/7125=86...(12) QG2 THR 99 - H ASN 96 far 0 98 0 - 6.9-8.5 QB ALA 104 - H ASN 96 far 0 95 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 9089 from nnoeabs.peaks (1.16, 8.08, 116.13 ppm; 5.82 A increased from 4.90 A): 1 out of 4 assignments used, quality = 0.99: QG2 THR 92 + H ASN 96 OK 99 99 100 100 5.4-5.9 9130/10133=78...(12) QD1 LEU 69 - H ASN 96 far 5 100 5 - 6.0-6.5 HB2 LEU 72 - H ASN 96 far 0 100 0 - 8.6-9.0 HG LEU 64 - H ASN 96 far 0 73 0 - 9.3-10.2 Violated in 1 structures by 0.00 A. Peak 9094 from nnoeabs.peaks (0.91, 7.60, 113.11 ppm; 6.57 A): 0 out of 3 assignments used, quality = 0.00: QD1 ILE 101 - HD22 ASN 96 far 0 63 0 - 7.8-8.6 QD2 LEU 29 - HD22 ASN 96 far 0 100 0 - 8.1-9.2 QG1 VAL 63 - HD22 ASN 96 far 0 99 0 - 9.3-10.6 Violated in 20 structures by 0.67 A. Peak 9097 from nnoeabs.peaks (7.83, 8.08, 116.13 ppm; 4.26 A increased from 4.01 A): 1 out of 1 assignment used, quality = 0.87: H GLY 94 + H ASN 96 OK 87 87 100 100 4.0-4.4 9044=79, 3.6/11692=68...(13) Violated in 1 structures by 0.01 A. Peak 9098 from nnoeabs.peaks (7.54, 7.65, 117.93 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.99: H LEU 95 + H LEU 97 OK 99 100 100 99 3.3-3.8 7123/7149=69...(11) H ILE 91 - H LEU 97 far 0 100 0 - 8.3-9.0 Violated in 1 structures by 0.01 A. Peak 9099 from nnoeabs.peaks (4.24, 7.65, 117.93 ppm; 3.73 A increased from 3.51 A): 2 out of 4 assignments used, quality = 0.99: HB THR 92 + H LEU 97 OK 98 100 100 98 3.4-4.0 3.0/9101=47...(15) HA LYS 93 + H LEU 97 OK 63 73 95 90 3.3-4.2 9085/7150=51...(8) HB THR 99 - H LEU 97 far 0 73 0 - 5.5-7.8 HA ILE 101 - H LEU 97 far 0 60 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 9100 from nnoeabs.peaks (3.90, 7.65, 117.93 ppm; 5.17 A increased from 4.14 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 98 + H LEU 97 OK 100 100 100 100 4.8-5.1 4.8=100 Violated in 0 structures by 0.00 A. Peak 9101 from nnoeabs.peaks (3.65, 7.65, 117.93 ppm; 4.28 A increased from 4.03 A): 1 out of 2 assignments used, quality = 1.00: HA THR 92 + H LEU 97 OK 100 100 100 100 3.7-4.1 9116/3223=61...(17) HA2 GLY 94 - H LEU 97 far 0 93 0 - 6.1-6.8 Violated in 0 structures by 0.00 A. Peak 9102 from nnoeabs.peaks (3.42, 7.65, 117.93 ppm; 5.01 A increased from 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 4.8=100 Violated in 0 structures by 0.00 A. Peak 9166 from nnoeabs.peaks (1.92, 7.73, 114.05 ppm; 5.07 A increased from 4.27 A): 1 out of 6 assignments used, quality = 0.79: HB ILE 101 + H SER 100 OK 79 85 100 93 4.2-4.9 3.9/7181=68...(6) HB2 ARG 89 - H SER 100 far 0 95 0 - 7.3-9.8 HB2 MET 59 - H SER 100 far 0 100 0 - 7.4-11.1 HB3 ARG 89 - H SER 100 far 0 83 0 - 7.5-8.3 HB3 LYS 93 - H SER 100 far 0 60 0 - 8.2-9.1 HB2 GLN 62 - H SER 100 far 0 99 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 9167 from nnoeabs.peaks (2.36, 7.73, 114.05 ppm; 4.84 A): 1 out of 3 assignments used, quality = 0.88: HB2 PRO 98 + H SER 100 OK 88 89 100 99 2.5-3.0 10145=83, 8305/4.0=50...(8) HG3 MET 59 - H SER 100 far 0 76 0 - 6.6-11.3 HG2 MET 59 - H SER 100 far 0 85 0 - 6.6-11.5 Violated in 0 structures by 0.00 A. Peak 9192 from nnoeabs.peaks (1.15, 8.00, 124.10 ppm; 4.74 A): 1 out of 3 assignments used, quality = 0.65: QB ALA 105 + H ALA 104 OK 65 65 100 100 4.3-4.6 2.9/7225=79, ~9198=49...(9) QG2 THR 92 - H ALA 104 far 0 98 0 - 5.3-5.6 QD1 LEU 69 - H ALA 104 far 0 81 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 9193 from nnoeabs.peaks (0.90, 8.00, 124.10 ppm; 3.59 A): 1 out of 4 assignments used, quality = 0.92: QG2 ILE 101 + H ALA 104 OK 92 92 100 100 2.2-3.1 10181/2.9=60...(31) QD1 ILE 101 - H ALA 104 far 0 96 0 - 4.5-5.2 QD1 LEU 97 - H ALA 104 far 0 89 0 - 6.3-7.4 QG2 ILE 91 - H ALA 104 far 0 60 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 9206 from nnoeabs.peaks (4.23, 8.00, 124.10 ppm; 4.82 A increased from 4.29 A): 3 out of 4 assignments used, quality = 0.98: HA THR 102 + H ALA 104 OK 87 93 100 93 3.6-4.7 9189/9193=60...(5) HA ILE 101 + H ALA 104 OK 77 90 85 100 5.0-5.2 3.2/9193=83, ~9199=46...(23) HB THR 102 + H ALA 104 OK 48 100 55 87 4.9-5.7 9190/9193=56...(4) HB THR 92 - H ALA 104 far 0 92 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 9207 from nnoeabs.peaks (3.98, 8.25, 118.38 ppm; 5.66 A increased from 4.53 A): 3 out of 5 assignments used, quality = 0.92: HA PHE 106 + H ALA 105 OK 71 71 100 100 5.3-5.4 3.0/7235=99, 3.6/7231=85...(9) HB2 SER 103 + H ALA 105 OK 62 63 100 99 5.4-5.7 3.0/9209=91, 4.6/7222=76...(6) HB3 SER 103 + H ALA 105 OK 28 81 35 99 5.9-6.4 3.0/9209=91, 4.6/7222=76...(5) HA3 GLY 143 - H ALA 105 far 0 97 0 - 9.3-16.6 HB3 SER 100 - H ALA 105 far 0 63 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 9208 from nnoeabs.peaks (4.23, 8.25, 118.38 ppm; 4.86 A): 0 out of 4 assignments used, quality = 0.00: HA THR 102 - H ALA 105 far 0 96 0 - 6.5-7.3 HB THR 92 - H ALA 105 far 0 89 0 - 6.9-7.6 HA ILE 101 - H ALA 105 far 0 93 0 - 7.4-7.6 HB THR 102 - H ALA 105 far 0 99 0 - 7.6-8.8 Violated in 20 structures by 0.98 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 3.9-4.3 3.6/7222=59...(7) Violated in 2 structures by 0.00 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 99 3.4-3.6 3.0/10217=83...(9) Violated in 0 structures by 0.00 A. Peak 9217 from nnoeabs.peaks (0.88, 8.25, 118.38 ppm; 5.17 A increased from 4.36 A): 1 out of 6 assignments used, quality = 1.00: QG2 ILE 101 + H ALA 105 OK 100 100 100 100 4.4-5.2 10181/3.7=91...(9) QD1 ILE 101 - H ALA 105 far 10 100 10 - 5.4-6.0 QD1 LEU 97 - H ALA 105 far 0 100 0 - 6.3-7.1 QG2 ILE 83 - H ALA 105 far 0 71 0 - 8.0-9.2 QD1 LEU 64 - H ALA 105 far 0 81 0 - 8.5-9.6 QG2 ILE 136 - H ALA 105 far 0 100 0 - 9.6-11.2 Violated in 2 structures by 0.01 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 3.4-3.6 9221/7229=85...(20) QD1 LEU 79 - H ALA 105 far 0 93 0 - 9.0-9.4 QG2 VAL 73 - H ALA 105 far 0 96 0 - 9.0-9.2 QD2 LEU 95 - H ALA 105 far 0 97 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 9224 from nnoeabs.peaks (1.63, 8.25, 118.38 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.71: HG LEU 108 + H ALA 105 OK 71 71 100 100 4.6-5.0 2.1/9218=100, ~9221=92...(20) HB2 LEU 97 - H ALA 105 far 0 65 0 - 8.0-8.8 Violated in 0 structures by 0.00 A. Peak 9225 from nnoeabs.peaks (0.90, 7.70, 117.43 ppm; 5.72 A increased from 5.09 A): 1 out of 5 assignments used, quality = 0.91: QG2 ILE 101 + H PHE 106 OK 91 92 100 99 5.2-5.8 10181/9226=77...(8) QD1 ILE 101 - H PHE 106 far 0 96 0 - 7.0-7.6 QD1 LEU 97 - H PHE 106 far 0 89 0 - 7.6-8.5 QG2 ILE 136 - H PHE 106 far 0 92 0 - 7.6-9.2 QG2 ILE 91 - H PHE 106 far 0 60 0 - 8.9-9.3 Violated in 3 structures by 0.01 A. Peak 9226 from nnoeabs.peaks (1.30, 7.70, 117.43 ppm; 4.59 A increased from 4.08 A): 1 out of 2 assignments used, quality = 0.81: QB ALA 104 + H PHE 106 OK 81 81 100 100 4.2-4.4 3.7/7235=75, 4.1/7237=75...(11) HG12 ILE 83 - H PHE 106 far 0 100 0 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 9229 from nnoeabs.peaks (2.97, 8.25, 118.38 ppm; 5.06 A increased from 4.50 A): 1 out of 1 assignment used, quality = 0.81: HB2 PHE 106 + H ALA 105 OK 81 81 100 100 4.8-5.1 9228/7229=85...(12) Violated in 2 structures by 0.00 A. Peak 9237 from nnoeabs.peaks (0.75, 8.15, 118.33 ppm; 4.91 A increased from 4.62 A): 1 out of 5 assignments used, quality = 0.99: QD1 LEU 108 + H THR 107 OK 99 99 100 100 4.5-4.7 3509/3.2=79, 2.1/9239=67...(19) QD2 LEU 108 - H THR 107 far 0 76 0 - 5.3-5.7 QD1 LEU 79 - H THR 107 far 0 63 0 - 8.0-8.4 QG2 VAL 73 - H THR 107 far 0 100 0 - 9.0-9.2 QD1 ILE 136 - H THR 107 far 0 100 0 - 9.6-10.7 Violated in 0 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 6.0-6.3 3.2/9237=96, 3.0/9239=94...(13) QD1 ILE 101 + H THR 107 OK 77 78 100 99 6.3-6.8 9179/4.1=58, ~9225=56...(8) QG2 ILE 101 + H THR 107 OK 71 71 100 100 4.7-5.1 9243/3454=85...(10) QD1 LEU 97 + H THR 107 OK 22 65 65 52 6.8-7.4 10134/7248=29...(3) QG2 ILE 136 - H THR 107 far 0 71 0 - 8.1-9.6 QG2 ILE 91 - H THR 107 far 0 85 0 - 8.6-9.0 HB2 LEU 64 - H THR 107 far 0 97 0 - 8.8-9.5 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 4 assignments used, quality = 0.99: HG LEU 108 + H THR 107 OK 99 99 100 100 4.0-4.4 2.1/9237=85...(16) HG3 ARG 109 - H THR 107 far 0 78 0 - 6.7-7.8 HB2 LEU 97 - H THR 107 far 0 100 0 - 9.0-9.9 HB3 LEU 64 - H THR 107 far 0 90 0 - 9.7-10.5 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 3.6-4.6 10197/7247=86...(11) HB2 GLN 111 - H THR 107 far 0 97 0 - 6.7-7.2 QE MET 113 - H THR 107 far 0 92 0 - 8.4-8.8 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 3.3-3.7 9267/2.9=79...(18) Violated in 0 structures by 0.00 A. Peak 9282 from nnoeabs.peaks (2.77, 7.82, 114.50 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.98: HG3 GLN 111 + H THR 110 OK 97 97 100 99 4.4-4.9 7362/7317=76...(8) HG3 MET 113 + H THR 110 OK 32 81 40 100 6.8-7.8 ~9337=81, ~3591=80...(15) HE2 LYS 114 - H THR 110 poor 19 97 20 - 6.2-9.6 Violated in 0 structures by 0.00 A. Peak 9296 from nnoeabs.peaks (1.18, 9.19, 121.48 ppm; 5.99 A increased from 5.32 A): 2 out of 3 assignments used, quality = 1.00: HB3 LEU 108 + H TYR 112 OK 99 100 100 99 5.3-5.7 3.0/7353=86...(8) QD1 LEU 69 + H TYR 112 OK 87 87 100 100 5.3-6.0 2.1/9297=100...(11) QD1 LEU 26 - H TYR 112 far 0 100 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 9297 from nnoeabs.peaks (1.00, 9.19, 121.48 ppm; 4.00 A increased from 3.77 A): 1 out of 4 assignments used, quality = 0.96: QD2 LEU 69 + H TYR 112 OK 96 97 100 99 3.2-3.9 9878=45, 8459/7368=43...(13) QD1 LEU 116 - H TYR 112 far 0 97 0 - 4.9-5.7 QD2 LEU 116 - H TYR 112 far 0 98 0 - 6.8-7.3 HG12 ILE 136 - H TYR 112 far 0 98 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 9298 from nnoeabs.peaks (0.78, 9.19, 121.48 ppm; 4.76 A increased from 4.01 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 79 + H TYR 112 OK 100 100 100 100 4.3-4.8 9316/7377=68...(11) QG2 VAL 73 - H TYR 112 far 0 68 0 - 5.8-6.1 QD1 ILE 136 - H TYR 112 far 0 71 0 - 7.7-8.4 QD2 LEU 95 - H TYR 112 far 0 100 0 - 8.0-9.2 QG2 THR 74 - H TYR 112 far 0 100 0 - 9.7-10.0 Violated in 1 structures by 0.00 A. Peak 9299 from nnoeabs.peaks (0.64, 9.19, 121.48 ppm; 4.71 A increased from 4.19 A): 2 out of 5 assignments used, quality = 0.95: QD2 LEU 64 + H TYR 112 OK 93 93 100 100 3.7-4.6 10624/9297=69...(12) QD2 LEU 79 + H TYR 112 OK 23 68 35 98 4.6-5.5 2.1/9298=74...(8) QD1 ILE 83 - H TYR 112 far 0 60 0 - 6.2-7.1 QD2 LEU 66 - H TYR 112 far 0 76 0 - 6.7-7.5 QD2 LEU 39 - H TYR 112 far 0 78 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 9311 from nnoeabs.peaks (7.17, 7.38, 115.73 ppm; 4.71 A increased from 4.19 A): 1 out of 4 assignments used, quality = 0.99: QE TYR 115 + H LYS 114 OK 99 99 100 100 4.6-4.7 9353/7404=66...(13) QD TYR 117 - H LYS 114 far 0 81 0 - 5.5-6.0 QD TYR 117 - H ARG 49 far 0 80 0 - 9.6-11.1 QD PHE 106 - H LYS 114 far 0 60 0 - 9.6-10.3 Violated in 1 structures by 0.00 A. Peak 9312 from nnoeabs.peaks (8.40, 7.38, 115.73 ppm; 4.38 A increased from 4.13 A): 1 out of 3 assignments used, quality = 0.81: H LEU 116 + H LYS 114 OK 81 87 100 93 3.8-4.3 7435/7412=63, 9404=55...(7) H TYR 117 - H LYS 114 far 0 100 0 - 5.3-6.5 H TYR 117 - H ARG 49 far 0 100 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 9313 from nnoeabs.peaks (1.66, 8.87, 118.99 ppm; 5.11 A): 1 out of 3 assignments used, quality = 0.99: HB2 LYS 114 + H MET 113 OK 99 99 100 100 4.5-5.0 7404/3.0=95, ~6457=65...(12) HG13 ILE 136 - H MET 113 far 0 100 0 - 7.0-7.6 HB2 PRO 57 - H MET 113 far 0 99 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 9315 from nnoeabs.peaks (1.00, 8.87, 118.99 ppm; 5.07 A increased from 4.51 A): 2 out of 5 assignments used, quality = 0.99: QD2 LEU 69 + H MET 113 OK 99 99 100 99 5.0-5.3 9297/7377=78...(7) QG2 THR 110 + H MET 113 OK 60 60 100 99 4.7-4.9 3.2/7374=80...(7) QD1 LEU 116 - H MET 113 far 0 93 0 - 5.6-6.2 QD2 LEU 116 - H MET 113 far 0 100 0 - 7.0-7.4 HG12 ILE 136 - H MET 113 far 0 95 0 - 7.6-8.5 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 6 assignments used, quality = 1.00: QD1 LEU 79 + H MET 113 OK 100 100 100 100 3.4-4.0 2.1/9317=78...(17) QD1 ILE 136 - H MET 113 far 0 71 0 - 6.2-6.7 QG2 VAL 73 - H MET 113 far 0 68 0 - 6.4-6.7 QG2 THR 74 - H MET 113 far 0 100 0 - 9.5-9.7 QG1 VAL 80 - H MET 113 far 0 92 0 - 9.6-10.2 QD2 LEU 95 - H MET 113 far 0 100 0 - 9.9-10.6 Violated in 0 structures by 0.00 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 3.2-3.8 2.1/9316=66, 8729/3.0=53...(17) QD2 LEU 64 - H MET 113 far 0 100 0 - 5.8-6.4 QD1 LEU 126 - H MET 113 far 0 99 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 9368 from nnoeabs.peaks (0.59, 8.12, 110.38 ppm; 4.61 A increased from 4.10 A): 1 out of 4 assignments used, quality = 0.86: QD1 LEU 66 + H TYR 115 OK 86 87 100 99 3.9-4.5 4729/7431=60...(10) QD2 LEU 79 - H TYR 115 far 0 71 0 - 5.7-6.3 QD1 LEU 132 - H TYR 115 far 0 99 0 - 8.4-9.0 QD1 ILE 56 - H TYR 115 far 0 100 0 - 8.4-10.0 Violated in 0 structures by 0.00 A. Peak 9369 from nnoeabs.peaks (1.02, 8.12, 110.38 ppm; 5.14 A increased from 4.12 A): 3 out of 5 assignments used, quality = 1.00: QD2 LEU 116 + H TYR 115 OK 96 97 100 100 4.8-5.4 9377/7430=70...(13) HB2 LEU 116 + H TYR 115 OK 85 87 100 98 4.6-5.0 3.9/7433=85...(10) QD1 LEU 116 + H TYR 115 OK 56 57 100 98 4.9-5.4 4.6/7433=75...(11) QD2 LEU 69 - H TYR 115 far 0 97 0 - 5.4-5.8 QG2 THR 110 - H TYR 115 far 0 95 0 - 6.3-6.6 Violated in 0 structures by 0.00 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 4.2-4.5 10277/3.0=98, 10479=98...(13) HG2 MET 46 - H TYR 115 far 0 81 0 - 7.9-8.3 HB3 PRO 118 - H TYR 115 far 0 98 0 - 8.6-9.2 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 1 assignment used, quality = 0.96: HB2 TYR 112 + H LEU 116 OK 96 96 100 100 4.9-5.5 2.9/9381=100...(5) 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 90 92 100 98 5.0-5.4 9408/10288=36...(13) HB3 TYR 112 + H LEU 116 OK 73 73 100 100 4.9-5.5 2.9/9381=97...(4) HA LEU 42 - H LEU 116 far 0 96 0 - 8.7-9.1 HD2 PRO 98 - H SER 103 far 0 48 0 - 9.1-10.8 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 2.4-3.1 10245=94, 7415/7433=44...(14) HA MET 46 - H LEU 116 far 0 78 0 - 9.0-9.7 HA2 GLY 143 - H SER 103 far 0 47 0 - 9.2-17.4 Violated in 0 structures by 0.00 A. Peak 9382 from nnoeabs.peaks (4.00, 8.38, 115.59 ppm; 4.51 A): 2 out of 6 assignments used, quality = 0.95: HA MET 113 + H LEU 116 OK 91 99 95 96 4.2-5.0 3.6/9404=51...(9) HB2 SER 103 + H SER 103 OK 50 50 100 100 3.6-4.0 4.1=100 HB THR 107 - H SER 103 far 0 46 0 - 5.3-7.0 HA LYS 114 - H LEU 116 far 0 99 0 - 5.4-5.7 HB3 SER 100 - H SER 103 far 0 50 0 - 7.7-10.1 HA LEU 69 - H LEU 116 far 0 99 0 - 8.8-9.1 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 13 63 20 - 5.1-8.3 HB2 MET 113 - H TYR 117 far 0 63 0 - 6.9-7.3 Violated in 16 structures by 0.48 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; 5.89 A increased from 4.71 A): 1 out of 2 assignments used, quality = 1.00: HB3 TYR 115 + H TYR 117 OK 100 100 100 100 5.3-5.8 2.9/9390=81, 3853/4.5=77...(8) HB3 CYS 121 - H TYR 117 far 0 83 0 - 6.5-8.9 Violated in 0 structures by 0.00 A. Peak 9387 from nnoeabs.peaks (4.01, 8.40, 120.32 ppm; 4.62 A increased from 4.11 A): 1 out of 3 assignments used, quality = 0.94: HA MET 113 + H TYR 117 OK 94 97 100 98 4.3-4.7 10186=55, 10257/3.9=51...(7) HA LYS 114 - H TYR 117 far 0 97 0 - 5.3-6.6 HA GLU 122 - H TYR 117 far 0 97 0 - 9.2-9.8 Violated in 1 structures by 0.00 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 - 8.1-8.3 Violated in 20 structures by 4.31 A. Peak 9390 from nnoeabs.peaks (4.53, 8.40, 120.32 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.89: HA TYR 115 + H TYR 117 OK 89 90 100 98 4.2-5.1 3.0/9406=73...(6) Violated in 0 structures by 0.00 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 3.8-4.3 7412/7433=90, 9312=78...(6) QD PHE 43 - H LEU 116 far 0 68 0 - 6.9-8.2 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 0 99 0 - 5.2-5.8 Violated in 20 structures by 1.26 A. Peak 9406 from nnoeabs.peaks (8.14, 8.40, 120.32 ppm; 5.18 A increased from 4.61 A): 1 out of 1 assignment used, quality = 0.71: H TYR 115 + H TYR 117 OK 71 73 100 97 4.2-5.2 3.0/9390=65, 4.0/9386=49...(8) Violated in 1 structures by 0.00 A. Peak 9419 from nnoeabs.peaks (1.03, 7.86, 121.00 ppm; 5.64 A increased from 4.51 A): 1 out of 4 assignments used, quality = 0.72: QD2 LEU 116 + H TYR 119 OK 72 73 100 97 5.2-5.4 3.9/11085=56...(7) HB2 LEU 116 - H TYR 119 far 0 100 0 - 6.2-6.8 QG2 VAL 53 - H TYR 119 far 0 76 0 - 7.2-7.9 QD2 LEU 69 - H TYR 119 far 0 76 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 9420 from nnoeabs.peaks (0.53, 7.86, 121.00 ppm; 4.30 A increased from 4.05 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 42 + H TYR 119 OK 99 99 100 100 3.8-4.2 10739=83, 8160/4.0=56...(13) Violated in 0 structures by 0.00 A. Peak 9424 from nnoeabs.peaks (4.17, 7.86, 121.00 ppm; 6.01 A): 1 out of 2 assignments used, quality = 0.99: HA GLU 120 + H TYR 119 OK 99 100 100 99 5.2-5.4 2.9/7474=99, 797/3.9=9 HA CYS 121 - H TYR 119 far 0 81 0 - 6.7-7.3 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 2 assignments used, quality = 0.98: QE PHE 45 + H TYR 119 OK 98 98 100 100 2.2-2.8 9428/2.8=51...(19) QD TYR 117 - H TYR 119 far 0 92 0 - 5.2-5.8 Violated in 0 structures by 0.00 A. Peak 9436 from nnoeabs.peaks (1.92, 9.05, 120.42 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: HB2 PRO 118 + H GLU 120 OK 99 100 100 99 5.1-5.7 4.3/7474=97...(3) HB3 GLU 122 + H GLU 120 OK 84 89 100 95 4.6-6.1 4072/3.6=76...(6) HB3 LEU 69 - H GLU 120 far 0 85 0 - 9.1-9.7 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 = 0.98: QD2 LEU 116 + H GLU 120 OK 98 100 100 98 4.7-5.3 11093/4.4=63...(6) QD1 LEU 116 - H GLU 120 far 0 90 0 - 5.9-6.5 QD2 LEU 69 - H GLU 120 far 0 100 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 9438 from nnoeabs.peaks (0.79, 9.05, 120.42 ppm; 6.02 A): 1 out of 4 assignments used, quality = 0.98: QG2 THR 74 + H GLU 120 OK 98 100 100 98 5.7-6.0 8618/2.9=95...(5) HG LEU 42 - H GLU 120 far 0 57 0 - 7.5-8.4 QD1 LEU 79 - H GLU 120 far 0 100 0 - 7.5-8.0 QD2 LEU 126 - H GLU 120 far 0 100 0 - 8.2-9.1 Violated in 0 structures by 0.00 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 4.3-5.1 9420/7474=92...(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 = 0.96: QE PHE 45 + H GLU 120 OK 94 96 100 99 4.6-5.2 9427/7474=83...(6) QD TYR 117 + H GLU 120 OK 30 96 80 39 4.8-5.9 9443/7493=38 Violated in 0 structures by 0.00 A. Peak 9443 from nnoeabs.peaks (7.15, 8.54, 116.13 ppm; 5.45 A increased from 4.84 A): 1 out of 1 assignment used, quality = 0.28: QD TYR 117 + H CYS 121 OK 28 98 100 28 4.0-5.5 9425/9451=20, 9441/7493=9 Violated in 2 structures by 0.00 A. Peak 9447 from nnoeabs.peaks (1.96, 8.54, 116.13 ppm; 5.25 A): 1 out of 3 assignments used, quality = 0.84: HB3 GLU 122 + H CYS 121 OK 84 89 95 100 4.5-5.7 4073/3.1=77, ~7513=71...(12) HB3 ARG 124 - H CYS 121 poor 5 90 25 20 5.4-6.0 9484/9450=15...(3) HB2 ARG 89 - H LYS 85 far 0 21 0 - 9.4-12.3 Violated in 4 structures by 0.05 A. Peak 9448 from nnoeabs.peaks (1.71, 8.54, 116.13 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.32: HB2 LYS 85 + H LYS 85 OK 32 32 100 100 2.7-3.2 3.9=87, 3.0/2604=48...(24) HD2 LYS 86 - H LYS 85 poor 10 33 30 - 3.9-5.0 HB3 GLU 81 - H LYS 85 far 0 30 0 - 5.0-5.3 HB3 ARG 109 - H LYS 85 far 0 34 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 9449 from nnoeabs.peaks (1.51, 8.54, 116.13 ppm; 5.18 A): 3 out of 6 assignments used, quality = 0.88: HB2 GLU 122 + H CYS 121 OK 75 100 75 100 4.2-6.3 7513/3.1=94, 1.8/9447=75...(12) HG3 LYS 85 + H LYS 85 OK 32 32 100 100 2.1-2.6 5.1=100 QB ALA 135 + H LYS 85 OK 30 30 100 99 5.1-5.3 10034/3.6=75...(7) HB2 LYS 123 - H CYS 121 far 0 99 0 - 5.7-6.7 HG3 LYS 76 - H LYS 85 far 0 27 0 - 7.2-7.7 HD2 LYS 76 - H LYS 85 far 0 23 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 9450 from nnoeabs.peaks (0.78, 8.54, 116.13 ppm; 6.17 A increased from 5.49 A): 2 out of 11 assignments used, quality = 0.95: QG2 THR 74 + H CYS 121 OK 93 100 95 98 6.1-6.5 8618/3.6=91...(6) QG1 VAL 80 + H LYS 85 OK 29 29 100 100 5.7-6.0 9964/3.1=81, 8852/4.7=61...(10) QD2 LEU 126 - H CYS 121 far 0 97 0 - 7.4-8.0 QD1 LEU 79 - H LYS 85 far 0 37 0 - 7.4-7.7 QD1 LEU 79 - H CYS 121 far 0 100 0 - 7.7-8.2 QG2 VAL 73 - H LYS 85 far 0 21 0 - 8.1-8.4 QD1 ILE 136 - H LYS 85 far 0 22 0 - 8.4-8.5 QG2 VAL 73 - H CYS 121 far 0 71 0 - 9.0-9.5 QG1 VAL 80 - H CYS 121 far 0 90 0 - 9.0-9.9 QD1 ILE 136 - H CYS 121 far 0 73 0 - 9.5-10.2 QD2 LEU 126 - H LYS 85 far 0 34 0 - 9.9-10.3 Violated in 0 structures by 0.00 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 3.4-4.0 10315/7500=60...(3) HA ALA 135 - H LYS 85 far 0 24 0 - 7.1-7.4 HA3 GLY 78 - H CYS 121 far 0 100 0 - 7.5-8.5 HA3 GLY 78 - H LYS 85 far 0 36 0 - 8.9-9.8 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 4.1-4.5 7533/3.1=89, 10328=67...(17) QD2 LEU 132 - H GLU 122 far 0 100 0 - 8.1-8.9 Violated in 0 structures by 0.00 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; 5.29 A increased from 4.98 A): 1 out of 2 assignments used, quality = 0.85: QD1 LEU 126 + H ARG 124 OK 85 85 100 100 4.7-5.3 9482/7551=66...(17) HB3 LEU 116 - H ARG 124 far 0 78 0 - 8.1-8.8 Violated in 1 structures by 0.00 A. Peak 9476 from nnoeabs.peaks (0.80, 8.21, 115.50 ppm; 5.61 A increased from 4.72 A): 1 out of 2 assignments used, quality = 0.86: QG2 THR 74 + H ARG 124 OK 86 87 100 100 5.2-5.8 9481/7551=80...(10) QD2 LEU 126 - H ARG 124 far 0 97 0 - 6.1-6.5 Violated in 1 structures by 0.01 A. Peak 9487 from nnoeabs.peaks (3.77, 8.21, 115.50 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.34: HA2 GLY 125 + H ARG 124 OK 34 100 100 34 4.6-5.1 10317/10314=34 Violated in 1 structures by 0.00 A. Peak 9488 from nnoeabs.peaks (4.18, 8.21, 115.50 ppm; 3.71 A): 1 out of 4 assignments used, quality = 0.59: HA GLU 120 + H ARG 124 OK 59 85 100 69 2.9-3.4 4105/7542=28...(8) HA CYS 121 - H ARG 124 far 0 100 0 - 4.1-4.4 HA3 GLY 125 - H ARG 124 far 0 63 0 - 4.7-5.9 HG1 THR 74 - H ARG 124 far 0 96 0 - 9.2-10.0 Violated in 0 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 = 0.97: HG LEU 126 + H GLY 125 OK 97 100 100 97 3.2-4.2 7577/7571=64...(8) HB3 LYS 123 - H GLY 125 far 0 90 0 - 6.2-7.1 Violated in 0 structures by 0.00 A. Peak 9490 from nnoeabs.peaks (0.81, 8.23, 109.39 ppm; 5.18 A increased from 4.88 A): 2 out of 4 assignments used, quality = 0.93: QD2 LEU 126 + H GLY 125 OK 88 89 100 100 3.9-5.3 2.1/9489=91, 4.8/7571=65...(8) QG2 THR 74 + H GLY 125 OK 35 73 50 96 5.1-6.8 9481/7561=62...(9) QD1 LEU 79 - H GLY 125 far 0 68 0 - 9.3-12.0 QG1 VAL 80 - H GLY 125 far 0 97 0 - 9.6-11.1 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 3.8-5.3 2.1/9489=100...(13) HB3 LEU 116 - H GLY 125 far 0 89 0 - 8.7-12.2 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 = 0.97: HG3 GLU 131 + H ASN 128 OK 95 97 100 99 1.8-1.9 1.8/9499=47, 10396=37...(16) HB3 GLU 131 + H ASN 128 OK 44 100 45 97 3.5-3.7 1.8/9500=39, 2.9/9499=39...(16) Violated in 0 structures by 0.00 A. Peak 9499 from nnoeabs.peaks (2.26, 8.30, 115.99 ppm; 4.13 A): 1 out of 3 assignments used, quality = 0.96: HG2 GLU 131 + H ASN 128 OK 96 96 100 100 3.1-3.3 10395=73, 1.8/10396=67...(14) HG3 PRO 129 - H ASN 128 far 0 100 0 - 6.6-6.6 HG3 GLU 81 - H ASN 128 far 0 71 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 9500 from nnoeabs.peaks (2.10, 8.30, 115.99 ppm; 4.45 A increased from 3.75 A): 1 out of 2 assignments used, quality = 0.98: HB2 GLU 131 + H ASN 128 OK 98 98 100 100 4.4-4.5 1.8/10394=73...(12) HB2 PRO 129 - H ASN 128 far 0 85 0 - 7.3-7.3 Violated in 1 structures by 0.00 A. Peak 9508 from nnoeabs.peaks (3.94, 7.72, 115.38 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.99: HD3 PRO 129 + HD21 ASN 128 OK 99 99 100 100 4.5-4.7 9507/7607=85...(32) HD2 PRO 129 - HD21 ASN 128 far 0 93 0 - 5.9-6.0 Violated in 0 structures by 0.00 A. Peak 9509 from nnoeabs.peaks (3.92, 7.00, 115.38 ppm; 6.04 A): 1 out of 2 assignments used, quality = 0.89: HD3 PRO 129 + HD22 ASN 128 OK 89 89 100 100 5.7-5.8 9507/3.4=96, 9508/1.7=92...(31) HD2 PRO 129 - HD22 ASN 128 far 0 100 0 - 6.9-7.0 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 = 1.00: HG3 GLU 131 + HD22 ASN 128 OK 99 100 100 99 3.5-3.7 10401=44, 1.8/9511=43...(19) HB3 GLU 131 + HD22 ASN 128 OK 95 96 100 100 2.4-2.6 1.8/9512=42, 2.9/9511=38...(25) Violated in 0 structures by 0.00 A. Peak 9511 from nnoeabs.peaks (2.28, 7.00, 115.38 ppm; 4.99 A increased from 4.43 A): 1 out of 2 assignments used, quality = 0.99: HG2 GLU 131 + HD22 ASN 128 OK 99 99 100 100 4.7-4.8 9514/1.7=84...(21) HG3 PRO 129 - HD22 ASN 128 far 0 85 0 - 7.3-7.5 Violated in 0 structures by 0.00 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 3.9-4.0 2.9/9511=68...(22) HB2 PRO 129 - HD22 ASN 128 far 0 85 0 - 8.7-8.8 Violated in 0 structures by 0.00 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 1.9-2.1 2.9/9514=49, 4453=42...(28) HG3 GLU 131 + HD21 ASN 128 OK 99 99 100 100 2.8-3.1 1.8/9514=58...(24) Violated in 0 structures by 0.00 A. Peak 9514 from nnoeabs.peaks (2.29, 7.72, 115.38 ppm; 4.79 A): 1 out of 2 assignments used, quality = 0.93: HG2 GLU 131 + HD21 ASN 128 OK 93 93 100 100 4.3-4.5 9511/1.7=74, ~10401=60...(23) HG3 PRO 129 - HD21 ASN 128 far 0 71 0 - 5.8-6.0 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 3.3-3.5 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; 4.23 A increased from 3.98 A): 2 out of 4 assignments used, quality = 0.98: HG3 GLU 131 + H ASN 130 OK 97 99 100 98 4.0-4.1 4461/7628=71...(9) HB3 GLU 131 + H ASN 130 OK 24 99 25 99 4.5-4.6 4447/7628=63...(10) HG2 GLN 133 - H ASN 130 far 0 68 0 - 8.2-8.5 HG3 GLN 133 - H ASN 130 far 0 65 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 9546 from nnoeabs.peaks (4.13, 8.68, 117.41 ppm; 5.81 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 131 + H ASN 130 OK 99 99 100 100 5.0-5.1 3.0/7628=100...(8) 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 2 assignments used, quality = 1.00: QG1 VAL 80 + H LEU 132 OK 100 100 100 100 3.6-3.8 2.1/9548=91, 8760/3.6=62...(28) QD1 LEU 79 - H LEU 132 far 0 83 0 - 7.8-8.2 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 2.8-2.9 8763=78, 8748/2.8=64...(25) QG2 ILE 136 - H LEU 132 far 0 85 0 - 8.2-8.3 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 4.5-4.6 3.6/7659=85, 1.8/9551=64...(6) Violated in 0 structures by 0.00 A. Peak 9550 from nnoeabs.peaks (1.50, 8.18, 122.13 ppm; 5.06 A increased from 4.50 A): 1 out of 2 assignments used, quality = 0.73: QB ALA 134 + H GLU 131 OK 73 73 100 100 4.8-5.2 4439/3.0=71...(11) QB ALA 135 - H GLU 131 far 0 83 0 - 6.5-6.8 Violated in 3 structures by 0.02 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 4.9-5.0 3.6/7659=95, 1.8/9549=93...(8) HG LEU 79 - H GLU 131 far 0 68 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 9552 from nnoeabs.peaks (0.89, 8.18, 122.13 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 80 + H GLU 131 OK 99 99 100 100 4.4-4.5 9958=96, 8763/7659=83...(18) QG2 ILE 136 - H GLU 131 far 0 100 0 - 9.9-10.0 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 1 assignment used, quality = 0.81: QG1 VAL 80 + H GLU 131 OK 81 81 100 100 4.9-5.0 2.1/9552=100...(14) 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 0 73 0 - 7.2-9.4 HB2 ASP 137 - H LEU 132 far 0 97 0 - 9.0-9.2 HB2 ASN 84 - H LEU 132 far 0 57 0 - 9.5-9.8 Violated in 20 structures by 0.55 A. Peak 9588 from nnoeabs.peaks (2.83, 7.73, 121.57 ppm; 5.54 A increased from 5.21 A): 1 out of 1 assignment used, quality = 0.99: HB2 ASN 130 + H LEU 132 OK 99 99 100 100 5.2-5.2 7645/7659=93...(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 5.1-5.2 1.8/9588=99, 3.0/7658=99...(10) HB3 ASN 128 + H LEU 132 OK 65 65 100 100 4.3-4.5 9568/7663=80...(10) 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 5.4-5.6 8747/9548=84...(7) HA GLN 133 + H LEU 132 OK 68 68 100 100 5.5-5.5 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 2 assignments used, quality = 0.78: HB3 ASP 137 + HE22 GLN 133 OK 78 78 100 100 3.6-6.4 3.0/10441=88...(5) HG3 MET 113 - HE22 GLN 133 far 0 85 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 9604 from nnoeabs.peaks (2.76, 7.69, 119.76 ppm; 5.73 A increased from 5.39 A): 1 out of 3 assignments used, quality = 0.90: HB3 ASP 137 + H ALA 134 OK 90 90 100 100 5.4-5.8 9641/7723=92...(14) HG3 MET 113 - H ALA 134 far 0 95 0 - 9.0-9.7 HB3 ASN 84 - H ALA 134 far 0 85 0 - 9.8-10.3 Violated in 3 structures by 0.01 A. Peak 9606 from nnoeabs.peaks (1.94, 7.79, 114.47 ppm; 4.53 A): 1 out of 3 assignments used, quality = 0.68: HB ILE 136 + HE22 GLN 133 OK 68 68 100 100 3.6-4.0 2.1/9607=91, 2.5/9608=67...(13) HB2 ARG 140 - HE22 GLN 133 far 0 97 0 - 5.4-7.3 HB3 LEU 132 - HE22 GLN 133 far 0 93 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 9607 from nnoeabs.peaks (0.88, 7.79, 114.47 ppm; 3.63 A): 1 out of 3 assignments used, quality = 0.99: QG2 ILE 136 + HE22 GLN 133 OK 99 100 100 99 3.4-3.8 9665/1.7=69, 10456=62...(11) QG2 ILE 83 - HE22 GLN 133 far 0 68 0 - 6.8-7.5 QG2 VAL 80 - HE22 GLN 133 far 0 96 0 - 8.9-9.0 Violated in 2 structures by 0.01 A. Peak 9608 from nnoeabs.peaks (0.77, 7.79, 114.47 ppm; 4.69 A increased from 4.41 A): 1 out of 2 assignments used, quality = 0.97: QD1 ILE 136 + HE22 GLN 133 OK 97 97 100 100 4.4-4.8 10453=90, 3.0/9607=82...(14) QD1 LEU 79 - HE22 GLN 133 far 0 92 0 - 9.5-10.5 Violated in 3 structures by 0.02 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 - 6.0-7.1 HB3 LEU 132 - HE21 GLN 133 far 0 83 0 - 7.4-7.6 Violated in 20 structures by 1.51 A. Peak 9610 from nnoeabs.peaks (0.91, 6.81, 114.47 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.71: QG2 ILE 136 + HE21 GLN 133 OK 71 71 100 100 3.0-3.4 9665=53, 3.0/9664=48...(15) QG2 VAL 80 - HE21 GLN 133 far 0 93 0 - 8.3-8.5 Violated in 0 structures by 0.00 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 6.3-6.4 4611/7741=95...(11) QG2 VAL 80 + H ALA 134 OK 89 89 100 100 5.3-5.7 9555/7711=88...(11) QG2 ILE 83 + H ALA 134 OK 81 81 100 100 6.2-6.6 10319/9657=100...(4) 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 4.1-4.4 9618/3.6=96...(17) QD1 LEU 79 - H ALA 134 far 0 92 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 9621 from nnoeabs.peaks (0.79, 8.04, 118.25 ppm; 5.31 A increased from 4.47 A): 1 out of 2 assignments used, quality = 0.98: QG1 VAL 80 + H GLN 133 OK 98 98 100 100 4.8-5.1 2.1/9622=86, 8760/3.8=77...(12) QD1 LEU 79 - H GLN 133 far 0 99 0 - 7.9-8.3 Violated in 0 structures by 0.00 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 4.5-4.6 9548/7671=84, 9957=84...(15) QG2 ILE 136 - H GLN 133 far 0 71 0 - 6.2-6.3 Violated in 0 structures by 0.00 A. Peak 9623 from nnoeabs.peaks (1.49, 8.04, 118.25 ppm; 4.59 A increased from 3.87 A): 1 out of 2 assignments used, quality = 0.92: QB ALA 134 + H GLN 133 OK 92 92 100 100 4.3-4.5 2.9/7714=92, 9660=86...(11) QB ALA 135 - H GLN 133 far 3 60 5 - 4.9-5.1 Violated in 0 structures by 0.00 A. Peak 9629 from nnoeabs.peaks (0.87, 7.85, 122.13 ppm; 4.59 A increased from 4.08 A): 2 out of 4 assignments used, quality = 0.98: QG2 ILE 83 + H ALA 135 OK 92 92 100 100 4.2-4.7 10319/4587=97...(23) QG2 VAL 80 + H ALA 135 OK 76 76 100 100 4.6-4.8 ~9627=61, ~9627=60...(19) QG2 ILE 136 - H ALA 135 far 0 96 0 - 5.9-6.0 QG2 ILE 56 - H TRP 17 far 0 42 0 - 8.2-11.3 Violated in 0 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 3.0-3.4 9627/4587=84...(17) QD1 ILE 136 + H ALA 135 OK 68 68 100 100 3.6-3.8 2.5/9633=50...(30) QD1 LEU 79 - H ALA 135 far 0 100 0 - 7.9-8.2 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 4.2-4.4 9628/4587=67...(19) QD2 LEU 79 - H ALA 135 far 0 100 0 - 7.3-7.7 QD1 ILE 56 - H TRP 17 far 0 32 0 - 7.3-11.4 Violated in 3 structures by 0.00 A. Peak 9633 from nnoeabs.peaks (1.93, 7.85, 122.13 ppm; 4.94 A increased from 4.39 A): 1 out of 8 assignments used, quality = 0.81: HB ILE 136 + H ALA 135 OK 81 81 100 100 4.8-4.9 3.9/7743=81, ~9689=57...(29) HB3 LEU 132 - H ALA 135 far 0 98 0 - 5.5-5.7 HG13 ILE 83 - H ALA 135 far 0 85 0 - 7.4-7.6 HB ILE 56 - H TRP 17 far 0 28 0 - 8.0-11.7 HB2 LYS 61 - H TRP 17 far 0 25 0 - 8.3-12.0 HG3 PRO 12 - H TRP 17 far 0 39 0 - 8.7-11.7 HG2 PRO 12 - H TRP 17 far 0 41 0 - 8.9-11.2 HB2 ARG 140 - H ALA 135 far 0 99 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 9634 from nnoeabs.peaks (2.15, 7.85, 122.13 ppm; 5.23 A increased from 4.92 A): 1 out of 3 assignments used, quality = 1.00: HB3 GLN 133 + H ALA 135 OK 100 100 100 100 4.9-5.3 7717/7724=96...(20) HB2 GLN 133 - H ALA 135 far 0 100 0 - 5.8-6.1 HB2 GLN 25 - H TRP 17 far 0 31 0 - 7.7-15.0 Violated in 3 structures by 0.00 A. Peak 9635 from nnoeabs.peaks (2.43, 7.85, 122.13 ppm; 6.49 A): 3 out of 4 assignments used, quality = 1.00: HG3 GLU 131 + H ALA 135 OK 99 99 100 100 6.2-6.4 9561/4578=87...(7) HG3 GLN 133 + H ALA 135 OK 92 92 100 100 5.5-6.5 2.9/9634=92...(16) HB3 GLU 131 + H ALA 135 OK 87 87 100 100 6.2-6.5 3.0/10391=92, ~7711=68...(9) HG2 GLN 133 - H ALA 135 far 5 93 5 - 6.8-6.9 Violated in 0 structures by 0.00 A. Peak 9647 from nnoeabs.peaks (1.91, 7.69, 119.76 ppm; 5.06 A increased from 4.77 A): 2 out of 4 assignments used, quality = 1.00: HB ILE 136 + H ALA 134 OK 100 100 100 100 5.2-5.3 4528/3.6=84...(12) HB3 LEU 132 + H ALA 134 OK 96 96 100 100 4.7-5.1 3.8/7714=88, 2.9/7713=66...(17) HG13 ILE 83 - H ALA 134 far 0 100 0 - 9.5-10.0 HB2 ARG 140 - H ALA 134 far 0 92 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 9652 from nnoeabs.peaks (2.75, 8.22, 118.96 ppm; 5.22 A increased from 4.64 A): 1 out of 2 assignments used, quality = 1.00: HB3 ASP 137 + H ILE 136 OK 100 100 100 100 5.0-5.3 7768/7759=97, ~7767=68...(11) HG3 MET 113 - H ILE 136 far 0 100 0 - 7.7-8.5 Violated in 3 structures by 0.01 A. Peak 9656 from nnoeabs.peaks (3.71, 7.85, 122.13 ppm; 5.60 A increased from 4.97 A): 1 out of 1 assignment used, quality = 1.00: HA ILE 136 + H ALA 135 OK 100 100 100 100 5.3-5.4 2.9/7743=100...(19) Violated in 0 structures by 0.00 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 3.8-4.0 9685/4635=70...(15) QD2 LEU 79 - H ILE 136 far 0 99 0 - 6.7-7.0 Violated in 0 structures by 0.00 A. Peak 9694 from nnoeabs.peaks (1.50, 8.45, 121.14 ppm; 4.79 A increased from 4.03 A): 2 out of 2 assignments used, quality = 0.95: QB ALA 134 + H ASP 137 OK 81 81 100 100 4.6-4.8 2.1/4571=94...(16) QB ALA 135 + H ASP 137 OK 76 76 100 100 4.6-4.7 3.7/7759=81, 2.9/7757=74...(14) Violated in 0 structures by 0.00 A. Peak 9697 from nnoeabs.peaks (1.90, 8.14, 115.13 ppm; 5.10 A increased from 4.08 A): 3 out of 6 assignments used, quality = 0.99: HB ILE 136 + H SER 138 OK 98 98 100 100 4.9-5.3 7761/7776=92...(18) HB3 ARG 141 + H SER 138 OK 64 92 70 100 4.8-5.5 9717/2.9=87, ~10469=66...(12) HB2 ARG 140 + H SER 138 OK 22 73 30 99 5.2-6.9 2.9/9698=67...(11) HB3 ARG 140 - H SER 138 far 0 97 0 - 6.8-7.3 HG13 ILE 83 - H SER 138 far 0 97 0 - 9.2-9.7 HB3 LEU 132 - H SER 138 far 0 81 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 9698 from nnoeabs.peaks (1.75, 8.14, 115.13 ppm; 5.19 A increased from 4.88 A): 1 out of 3 assignments used, quality = 0.97: HG3 ARG 140 + H SER 138 OK 97 99 100 97 4.9-5.0 9703/3.6=77...(7) HB ILE 83 - H SER 138 far 0 99 0 - 7.2-7.6 HB3 ARG 144 - H SER 138 far 0 90 0 - 10.0-14.5 Violated in 0 structures by 0.00 A. Peak 9699 from nnoeabs.peaks (1.50, 8.14, 115.13 ppm; 4.79 A increased from 3.83 A): 2 out of 2 assignments used, quality = 0.96: QB ALA 135 + H SER 138 OK 87 87 100 100 4.6-5.0 2.1/4583=84...(12) QB ALA 134 + H SER 138 OK 68 68 100 99 4.6-4.8 2.1/10448=79...(9) Violated in 0 structures by 0.00 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 - 9.4-10.3 Violated in 20 structures by 4.62 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 - 5.9-6.5 Violated in 20 structures by 1.75 A. Peak 9702 from nnoeabs.peaks (0.90, 8.14, 115.13 ppm; 5.00 A increased from 4.00 A): 1 out of 2 assignments used, quality = 0.81: QG2 ILE 136 + H SER 138 OK 81 81 100 100 4.7-5.0 4.3/7776=79, 3.2/7775=70...(21) QG2 VAL 80 - H SER 138 far 0 97 0 - 8.4-8.7 Violated in 0 structures by 0.00 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; 5.16 A increased from 4.35 A): 3 out of 6 assignments used, quality = 0.99: HB2 ARG 140 + H ASN 139 OK 96 96 100 100 4.7-5.3 7824/3.1=87, ~7825=66...(17) HB ILE 136 + H ASN 139 OK 70 100 70 100 5.4-5.5 2.1/9727=90, 3.0/7787=85...(13) HB3 ARG 141 + H ASN 139 OK 56 65 100 86 4.5-5.2 9717/3.6=65, 9722/4.7=23...(5) HB3 ARG 140 - H ASN 139 far 0 76 0 - 5.9-6.0 HG13 ILE 83 - H ASN 139 far 0 100 0 - 8.4-8.9 HB2 LYS 86 - H ASN 139 far 0 100 0 - 9.1-10.0 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 5.0-5.3 9693/7787=92...(10) HG2 ARG 109 - H ASN 139 far 0 71 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 9727 from nnoeabs.peaks (0.89, 7.93, 119.91 ppm; 4.45 A increased from 4.19 A): 1 out of 2 assignments used, quality = 0.99: QG2 ILE 136 + H ASN 139 OK 99 99 100 100 4.2-4.5 4612/7787=71...(13) QG2 VAL 80 - H ASN 139 far 0 100 0 - 9.1-9.3 Violated in 1 structures by 0.00 A. Peak 9730 from nnoeabs.peaks (1.87, 6.95, 114.43 ppm; 4.31 A): 0 out of 3 assignments used, quality = 0.00: HB3 ARG 141 - HD21 ASN 139 far 0 92 0 - 6.2-8.4 HB3 ARG 140 - HD21 ASN 139 far 0 85 0 - 7.8-9.3 HB3 LYS 85 - HD21 ASN 139 far 0 97 0 - 8.3-10.3 Violated in 20 structures by 2.11 A. Peak 9731 from nnoeabs.peaks (1.73, 6.95, 114.43 ppm; 4.65 A increased from 4.37 A): 1 out of 6 assignments used, quality = 0.64: HD2 LYS 86 + HD21 ASN 139 OK 64 71 100 91 2.8-4.6 8853/9746=37...(9) HB ILE 83 - HD21 ASN 139 poor 16 65 25 - 4.5-5.5 HG3 ARG 140 - HD21 ASN 139 far 0 93 0 - 6.2-8.1 HB3 ARG 109 - HD21 ASN 139 far 0 100 0 - 7.1-9.0 HB2 LYS 85 - HD21 ASN 139 far 0 68 0 - 8.0-9.7 HB3 GLU 81 - HD21 ASN 139 far 0 100 0 - 9.9-11.3 Violated in 0 structures by 0.00 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 3.7-4.4 10319/9733=86...(10) HG3 LYS 85 - HD21 ASN 139 far 0 99 0 - 8.0-9.9 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 98 2.3-3.1 2514/1.7=68, 8835=43...(13) QG2 ILE 136 - HD21 ASN 139 far 0 93 0 - 4.9-6.0 QG2 VAL 80 - HD21 ASN 139 far 0 71 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 9734 from nnoeabs.peaks (1.73, 7.89, 114.43 ppm; 5.37 A increased from 4.77 A): 1 out of 4 assignments used, quality = 0.78: HB ILE 83 + HD22 ASN 139 OK 78 78 100 100 4.7-5.1 2.1/2514=100, ~9733=86...(8) HG3 ARG 140 - HD22 ASN 139 far 0 98 0 - 6.0-8.2 HB3 ARG 109 - HD22 ASN 139 far 0 98 0 - 7.1-9.0 HB3 GLU 81 - HD22 ASN 139 far 0 100 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 9735 from nnoeabs.peaks (1.54, 7.89, 114.43 ppm; 4.52 A): 1 out of 4 assignments used, quality = 0.92: QB ALA 135 + HD22 ASN 139 OK 92 92 100 100 3.8-4.3 9998/2514=81...(16) HG2 ARG 109 - HD22 ASN 139 far 0 71 0 - 7.5-9.6 HG3 LYS 85 - HD22 ASN 139 far 0 87 0 - 7.7-9.8 HD2 LYS 85 - HD22 ASN 139 far 0 60 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 9736 from nnoeabs.peaks (1.91, 7.89, 114.43 ppm; 6.80 A increased from 5.98 A): 4 out of 6 assignments used, quality = 1.00: HG13 ILE 83 + HD22 ASN 139 OK 100 100 100 100 6.2-6.9 3.2/9737=100, ~9733=94...(9) HB2 LYS 86 + HD22 ASN 139 OK 75 100 75 99 5.9-8.3 ~9731=80, 3.5/11562=67...(7) HB2 ARG 140 + HD22 ASN 139 OK 23 96 25 97 6.6-8.5 7824/7822=78...(5) HB ILE 136 + HD22 ASN 139 OK 23 100 25 92 5.8-7.6 3.0/9750=63...(5) HB3 ARG 141 - HD22 ASN 139 poor 13 65 20 - 6.5-8.3 HB3 ARG 140 - HD22 ASN 139 far 0 76 0 - 7.6-9.4 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 = 0.76: QG2 ILE 83 + HD22 ASN 139 OK 76 76 100 100 2.5-2.9 9733/1.7=80, 2514=65...(13) QG2 ILE 136 - HD22 ASN 139 far 0 100 0 - 4.7-6.3 QG2 VAL 80 - HD22 ASN 139 far 0 92 0 - 8.2-8.6 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 3.5-3.8 10457=71, 11574/7826=62...(18) 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 = 0.99: HE2 LYS 86 + HD21 ASN 139 OK 91 95 100 96 2.1-3.4 3.0/9731=67...(9) HE3 LYS 86 + HD21 ASN 139 OK 88 93 100 94 3.6-4.9 3.0/9731=67, ~11562=30...(8) HB3 TRP 88 - HD21 ASN 139 far 0 97 0 - 8.1-10.2 Violated in 0 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 = 0.98: HB2 SER 138 + HD21 ASN 139 OK 87 90 100 96 3.0-4.5 10355/7802=45...(12) HB3 SER 138 + HD21 ASN 139 OK 83 90 95 97 3.0-4.9 4.7/10491=41...(12) HA GLU 81 - HD21 ASN 139 far 0 99 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 9745 from nnoeabs.peaks (4.26, 6.95, 114.43 ppm; 4.77 A increased from 4.02 A): 2 out of 5 assignments used, quality = 1.00: HA ALA 135 + HD21 ASN 139 OK 100 100 100 100 3.8-4.6 2.1/9732=81...(8) HA SER 138 + HD21 ASN 139 OK 73 100 75 98 4.6-6.3 3.6/10491=59...(7) HA ARG 140 - HD21 ASN 139 far 0 95 0 - 6.5-7.8 HA GLU 142 - HD21 ASN 139 far 0 92 0 - 8.1-10.0 HA ARG 141 - HD21 ASN 139 far 0 68 0 - 8.4-10.1 Violated in 0 structures by 0.00 A. Peak 9746 from nnoeabs.peaks (4.45, 6.95, 114.43 ppm; 4.39 A increased from 3.90 A): 1 out of 2 assignments used, quality = 0.81: HA ASN 84 + HD21 ASN 139 OK 81 85 100 95 3.1-4.3 9747/1.7=72...(6) HA ASP 137 - HD21 ASN 139 far 0 97 0 - 5.9-7.7 Violated in 0 structures by 0.00 A. Peak 9747 from nnoeabs.peaks (4.45, 7.89, 114.43 ppm; 4.65 A increased from 4.37 A): 1 out of 2 assignments used, quality = 0.85: HA ASN 84 + HD22 ASN 139 OK 85 85 100 100 2.9-4.4 9746/1.7=85, 8838=77...(10) HA ASP 137 - HD22 ASN 139 far 0 97 0 - 5.8-7.9 Violated in 0 structures by 0.00 A. Peak 9748 from nnoeabs.peaks (4.27, 7.89, 114.43 ppm; 4.95 A increased from 4.17 A): 2 out of 4 assignments used, quality = 0.96: HA ALA 135 + HD22 ASN 139 OK 95 96 100 100 4.0-4.9 2.1/9735=85...(8) HA SER 138 + HD22 ASN 139 OK 24 98 25 97 4.8-6.5 4.8/7808=60, ~10492=44...(7) HA ARG 140 - HD22 ASN 139 far 0 100 0 - 6.4-7.8 HA GLU 142 - HD22 ASN 139 far 0 71 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 9749 from nnoeabs.peaks (3.98, 7.89, 114.43 ppm; 4.45 A): 2 out of 4 assignments used, quality = 0.96: HB2 SER 138 + HD22 ASN 139 OK 83 90 100 92 3.1-4.5 10355/7808=52, ~9744=28...(11) HB3 SER 138 + HD22 ASN 139 OK 78 90 95 91 3.3-4.8 ~9744=29, 9723/2514=28...(11) HA PHE 106 - HD22 ASN 139 far 0 76 0 - 7.7-8.8 HA3 GLY 143 - HD22 ASN 139 far 0 98 0 - 8.1-12.3 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 = 0.97: HA ILE 136 + HD22 ASN 139 OK 94 95 100 99 3.0-4.8 4687/3.5=57, 4695/3.5=53...(11) HA ILE 83 + HD22 ASN 139 OK 52 65 80 99 3.9-5.2 3.2/2514=84, ~9733=57...(8) Violated in 0 structures by 0.00 A. Peak 9751 from nnoeabs.peaks (3.99, 7.99, 120.42 ppm; 5.88 A increased from 4.70 A): 2 out of 4 assignments used, quality = 1.00: HB2 SER 138 + H ARG 140 OK 100 100 100 100 5.1-6.0 10355/3.6=87...(13) HB3 SER 138 + H ARG 140 OK 99 100 100 99 5.1-6.0 7782/7815=57...(13) HA3 GLY 143 - H ARG 140 lone 5 83 40 14 5.7-9.9 ~7864=9, 10375/10510=2...(4) HB2 SER 103 - H ARG 140 far 0 85 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 9752 from nnoeabs.peaks (1.85, 8.27, 109.14 ppm; 6.68 A increased from 5.63 A): 2 out of 2 assignments used, quality = 0.85: HB2 ARG 144 + H GLY 143 OK 73 73 100 100 5.1-6.7 4.0/7874=98, ~11637=74...(13) HB2 ARG 141 + H GLY 143 OK 45 73 85 72 4.8-7.4 7851/4.6=47, 2.8/9753=22...(5) Violated in 0 structures by 0.00 A. Peak 9753 from nnoeabs.peaks (1.61, 8.27, 109.14 ppm; 6.23 A increased from 4.99 A): 3 out of 3 assignments used, quality = 1.00: HG3 ARG 144 + H GLY 143 OK 95 100 95 100 2.7-7.3 4.9/7874=87, ~11637=55...(10) HG2 ARG 144 + H GLY 143 OK 83 98 85 100 2.7-7.4 4.9/7874=87, ~11637=55...(10) HG2 ARG 141 + H GLY 143 OK 62 100 75 83 5.0-8.4 7853/4.6=69, 2.8/9752=26...(4) Violated in 0 structures by 0.00 A. Peak 9785 from nnoeabs.peaks (1.77, 7.87, 118.84 ppm; 4.96 A increased from 4.18 A): 1 out of 4 assignments used, quality = 0.99: HG LEU 39 + H PHE 38 OK 99 100 100 99 4.3-4.8 6266/6249=84...(11) HB3 ARG 35 - H PHE 38 far 0 100 0 - 5.5-6.0 HD3 LYS 34 - H PHE 38 far 0 78 0 - 5.9-6.6 HD2 LYS 34 - H PHE 38 far 0 78 0 - 6.6-7.9 Violated in 0 structures by 0.00 A. Peak 9786 from nnoeabs.peaks (1.39, 7.87, 118.84 ppm; 5.39 A): 2 out of 3 assignments used, quality = 0.84: HG2 LYS 36 + H PHE 38 OK 76 89 90 95 4.4-6.8 6220/6231=66...(7) HB2 ARG 35 + H PHE 38 OK 34 97 35 99 5.4-6.1 3.0/6234=75...(13) HB3 LEU 39 - H PHE 38 far 0 87 0 - 6.1-6.4 Violated in 1 structures by 0.01 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 5.3-5.7 2.1/9785=100...(11) QD2 LEU 66 - H PHE 38 far 0 98 0 - 8.5-10.3 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 2 assignments used, quality = 0.98: HG2 MET 46 + H SER 44 OK 96 100 100 96 4.8-5.8 6388/6355=84...(4) HB2 GLN 47 + H SER 44 OK 56 63 90 100 5.2-6.7 ~1109=73, ~1109=61...(14) 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 1 assignment used, quality = 0.95: * HG3 MET 46 + H MET 46 OK 95 96 100 100 1.7-2.1 1.8/6388=74, 1074=55...(18) 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 81 100 100 3.7-4.1 3.0/8187=80, 4.6/6472=66...(10) H MET 46 - H GLY 50 far 0 98 0 - 6.3-7.2 Violated in 0 structures by 0.00 A. Peak 9811 from nnoeabs.peaks (2.40, 8.69, 121.53 ppm; 5.60 A): 2 out of 4 assignments used, quality = 0.99: QE MET 46 + H VAL 53 OK 93 93 100 100 2.6-4.1 10687=90, 10699/1396=87...(9) HG2 MET 46 + H VAL 53 OK 92 92 100 100 3.1-4.3 3.3/10687=76...(13) HG2 GLN 47 - H VAL 53 far 12 78 15 - 5.6-7.8 HG3 GLN 47 - H VAL 53 far 0 78 0 - 6.4-7.8 Violated in 0 structures by 0.00 A. Peak 9819 from nnoeabs.peaks (1.30, 7.73, 119.01 ppm; 6.06 A increased from 5.71 A): 1 out of 3 assignments used, quality = 0.95: HG13 ILE 58 + H GLN 62 OK 95 95 100 100 5.7-6.2 3.2/8337=99...(8) HG12 ILE 58 - H GLN 62 far 13 87 15 - 6.2-6.6 QB ALA 104 - H GLN 62 far 0 78 0 - 8.6-9.1 Violated in 2 structures by 0.01 A. Peak 9837 from nnoeabs.peaks (0.57, 8.29, 127.59 ppm; 4.75 A): 3 out of 4 assignments used, quality = 1.00: QG2 ILE 58 + H LEU 64 OK 98 98 100 100 4.1-4.6 10580=96, 3.1/9812=77...(7) QD1 ILE 58 + H LEU 64 OK 97 97 100 100 3.1-3.7 9812=94, 8351/1807=78...(9) QD1 ILE 56 + H LEU 64 OK 21 63 40 84 4.9-5.2 9866/1807=67...(5) QD1 LEU 66 - H LEU 64 far 0 99 0 - 5.3-6.2 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 = 1.00: QD2 LEU 95 + H ASP 65 OK 100 100 100 100 3.5-4.1 9931=100, 8382/6629=48...(12) QD2 LEU 72 - H ASP 65 far 0 83 0 - 7.5-8.0 QG2 VAL 73 - H ASP 65 far 0 68 0 - 8.1-8.6 QD1 LEU 72 - H ASP 65 far 0 73 0 - 9.7-10.1 Violated in 2 structures by 0.01 A. Peak 9867 from nnoeabs.peaks (6.96, 7.29, 113.07 ppm; 4.63 A increased from 4.12 A): 1 out of 3 assignments used, quality = 0.98: QD PHE 38 + H PHE 67 OK 98 99 100 99 4.3-4.6 9868/2.8=76, 2.2/8397=64...(9) QD TYR 112 - H PHE 67 far 0 68 0 - 7.2-8.0 QD PHE 23 - H PHE 67 far 0 89 0 - 8.3-9.5 Violated in 2 structures by 0.00 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 4.3-4.5 8455=96, 8426/6730=86...(13) HB3 LEU 69 + H VAL 71 OK 97 99 100 98 4.8-5.0 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): 0 out of 1 assignment used, quality = 0.00: QD TYR 117 - H LEU 79 far 0 90 0 - 6.3-6.5 Violated in 20 structures by 1.36 A. Peak 9983 from nnoeabs.peaks (6.80, 7.63, 118.66 ppm; 6.22 A increased from 4.97 A): 2 out of 3 assignments used, quality = 0.99: H LYS 76 + H VAL 82 OK 94 95 100 100 6.1-6.3 8823/6896=93, ~8653=61...(10) HZ2 TRP 88 + H VAL 82 OK 82 83 100 99 6.2-6.4 8554/9922=68...(8) QE TYR 112 - H VAL 82 far 0 81 0 - 7.1-7.4 Violated in 0 structures by 0.00 A. Peak 9995 from nnoeabs.peaks (1.54, 7.90, 117.55 ppm; 4.44 A): 1 out of 8 assignments used, quality = 0.89: QB ALA 135 + H ILE 83 OK 89 89 100 100 4.1-4.3 10002/6914=72...(9) HG2 ARG 109 - H ILE 83 far 0 76 0 - 5.1-7.5 HG3 LYS 85 - H ILE 83 far 0 83 0 - 5.3-5.6 HB3 LEU 79 - H ILE 83 far 0 97 0 - 5.8-5.9 HD2 LYS 85 - H ILE 83 far 0 65 0 - 7.1-8.2 HG3 LYS 76 - H ILE 83 far 0 95 0 - 7.4-7.7 HB2 LEU 126 - H ILE 83 far 0 60 0 - 9.0-9.9 HD2 LYS 76 - H ILE 83 far 0 98 0 - 9.9-10.2 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 4.1-4.7 8914/2.9=96, 8912=91...(14) 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 4.7-5.0 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): 1 out of 3 assignments used, quality = 0.84: QD2 LEU 87 + H LYS 85 OK 84 93 90 100 3.4-4.6 8906=64, 8870/6967=46...(21) QD1 LEU 87 - H LYS 85 far 5 92 5 - 3.8-4.6 QD1 LEU 108 - H LYS 85 far 0 76 0 - 9.1-9.6 Violated in 2 structures by 0.11 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 4.4-4.6 9982=100, 2.4/6949=91...(12) Violated in 0 structures by 0.00 A. Peak 10048 from nnoeabs.peaks (3.68, 7.55, 117.50 ppm; 4.39 A): 1 out of 2 assignments used, quality = 0.94: HA ILE 83 + H LYS 86 OK 94 95 100 99 3.6-3.8 8833=67, 10011/3.0=60...(9) HA ILE 136 - H LYS 86 far 0 65 0 - 8.0-8.5 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 3.8-3.9 8839=98, 3.6/6967=93...(9) Violated in 0 structures by 0.00 A. Peak 10057 from nnoeabs.peaks (7.21, 7.54, 118.45 ppm; 5.15 A increased from 4.85 A): 1 out of 2 assignments used, quality = 0.93: HE3 TRP 88 + H TRP 88 OK 93 93 100 100 4.3-5.1 2822/3.0=80, 4.2/7017=80...(7) HE3 TRP 88 - H LEU 95 far 0 58 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 10064 from nnoeabs.peaks (6.44, 9.54, 128.00 ppm; 5.26 A increased from 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=100 Violated in 0 structures by 0.00 A. Peak 10066 from nnoeabs.peaks (1.39, 9.54, 128.00 ppm; 4.42 A): 2 out of 4 assignments used, quality = 0.99: HB2 ARG 109 + HE1 TRP 88 OK 99 99 100 100 2.1-4.4 1.8/8919=76, 2.8/8920=62...(23) HB VAL 82 + HE1 TRP 88 OK 40 90 45 99 4.4-5.2 2.1/8925=77...(14) HG2 LYS 86 - HE1 TRP 88 far 0 100 0 - 7.0-8.5 HG LEU 132 - HE1 TRP 88 far 0 97 0 - 8.7-9.2 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 - 5.8-5.9 HB2 LEU 108 - H GLU 90 far 0 99 0 - 8.5-9.2 Violated in 20 structures by 1.43 A. Peak 10075 from nnoeabs.peaks (1.16, 7.75, 117.84 ppm; 6.05 A increased from 4.84 A): 1 out of 5 assignments used, quality = 0.99: QG2 THR 92 + H GLU 90 OK 99 99 100 100 5.5-5.8 8947/3.5=95...(5) HB2 LEU 72 - H GLU 90 far 0 100 0 - 6.4-6.9 HG2 LYS 76 - H GLU 90 far 0 100 0 - 6.4-7.1 QD1 LEU 69 - H GLU 90 far 0 100 0 - 7.3-7.8 HB3 LEU 108 - H GLU 90 far 0 71 0 - 8.3-8.9 Violated in 0 structures by 0.00 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; 4.46 A increased from 3.76 A): 1 out of 5 assignments used, quality = 0.99: HB2 LEU 72 + H ILE 91 OK 99 100 100 99 4.0-4.7 8537/7059=57...(18) QG2 THR 92 - H ILE 91 far 5 99 5 - 4.7-4.9 HG2 LYS 76 - H ILE 91 far 0 100 0 - 5.2-6.0 QD1 LEU 69 - H ILE 91 far 0 100 0 - 5.3-5.6 HB3 LEU 108 - H ILE 91 far 0 73 0 - 7.0-7.4 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 4.6-4.9 11692/2.9=94...(14) Violated in 0 structures by 0.00 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 4.1-4.3 7098/3.2=76, 9001/3.6=49...(11) Violated in 0 structures by 0.00 A. Peak 10103 from nnoeabs.peaks (1.28, 7.62, 120.75 ppm; 4.88 A): 1 out of 4 assignments used, quality = 0.85: HB3 LEU 97 + H LYS 93 OK 85 85 100 100 4.5-4.8 10102/3.6=65...(17) QG2 THR 99 - H LYS 93 far 0 89 0 - 5.2-6.4 QB ALA 104 - H LYS 93 far 0 100 0 - 6.4-6.7 HG LEU 87 - H LYS 93 far 0 71 0 - 8.1-10.9 Violated in 0 structures by 0.00 A. Peak 10104 from nnoeabs.peaks (1.28, 8.67, 113.41 ppm; 5.25 A increased from 4.42 A): 2 out of 4 assignments used, quality = 0.92: QB ALA 104 + H THR 92 OK 75 100 75 100 5.4-5.6 9197/7076=99...(6) HB3 LEU 97 + H THR 92 OK 68 68 100 100 4.9-5.3 10102/2.9=80...(17) QG2 THR 99 - H THR 92 far 0 73 0 - 6.5-7.7 HG LEU 87 - H THR 92 far 0 87 0 - 6.8-9.2 Violated in 0 structures by 0.00 A. Peak 10113 from nnoeabs.peaks (4.37, 7.54, 118.97 ppm; 4.51 A increased from 4.01 A): 1 out of 3 assignments used, quality = 0.99: HA ASN 96 + H LEU 95 OK 99 99 100 100 4.4-4.5 7130/7123=92...(13) HA ASP 65 - H LEU 95 far 0 93 0 - 7.9-8.3 HA ASP 30 - H LEU 95 far 0 83 0 - 9.2-10.6 Violated in 0 structures by 0.00 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 4.1-4.7 7134=91, 3174/7145=79...(4) Violated in 1 structures by 0.01 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 - 5.9-6.5 Violated in 20 structures by 1.36 A. Peak 10126 from nnoeabs.peaks (4.57, 8.08, 116.13 ppm; 5.09 A increased from 4.79 A): 1 out of 2 assignments used, quality = 0.92: HA LEU 97 + H ASN 96 OK 92 92 100 100 4.5-4.9 2.9/7149=98, 4.3/7125=73...(12) HA PRO 98 - H ASN 96 far 0 83 0 - 6.8-7.3 Violated in 0 structures by 0.00 A. Peak 10127 from nnoeabs.peaks (1.89, 7.65, 117.93 ppm; 4.53 A): 0 out of 5 assignments used, quality = 0.00: HB3 LYS 93 - H LEU 97 far 0 100 0 - 5.7-6.6 HB2 MET 59 - H LEU 97 far 0 71 0 - 6.2-7.4 QE MET 68 - H LEU 97 far 0 95 0 - 7.0-7.5 HB ILE 101 - H LEU 97 far 0 99 0 - 7.7-8.9 HB3 ARG 89 - H LEU 97 far 0 99 0 - 8.7-10.6 Violated in 20 structures by 0.77 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 2.7-2.9 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 3 assignments used, quality = 0.97: QD1 ILE 101 + H SER 100 OK 97 97 100 99 2.3-4.7 3360/7181=63...(11) QG2 ILE 101 + H SER 100 OK 22 95 25 95 5.2-5.9 2.1/9166=73, 4.0/7181=65...(5) QD1 LEU 97 - H SER 100 far 0 92 0 - 5.5-7.9 Violated in 0 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 3.4-3.7 10152=54, 3.6/7181=51...(7) Violated in 0 structures by 0.00 A. Peak 10188 from nnoeabs.peaks (0.89, 8.40, 115.87 ppm; 5.61 A): 2 out of 8 assignments used, quality = 0.97: QG2 ILE 101 + H SER 103 OK 96 96 100 100 2.1-4.4 9189/3.6=83, 9193/4.6=79...(12) QD1 ILE 101 + H SER 103 OK 36 98 45 82 5.6-7.1 10172/4.6=38, 10541=22...(8) QG1 VAL 53 - H LEU 116 far 0 47 0 - 6.5-7.2 QG2 ILE 56 - H LEU 116 far 0 25 0 - 7.4-8.8 QD1 LEU 97 - H SER 103 far 0 93 0 - 7.8-9.5 HB3 LEU 42 - H LEU 116 far 0 29 0 - 8.3-8.8 HB2 LEU 64 - H LEU 116 far 0 32 0 - 9.6-10.2 QG2 VAL 80 - H LEU 116 far 0 52 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 10212 from nnoeabs.peaks (7.36, 7.70, 117.43 ppm; 5.27 A increased from 4.96 A): 1 out of 1 assignment used, quality = 0.90: H ARG 109 + H PHE 106 OK 90 90 100 99 4.9-5.1 7281/3.0=72...(8) Violated in 0 structures by 0.00 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 4.6-4.8 9221/7237=95...(9) QD2 LEU 108 - H PHE 106 far 0 63 0 - 6.4-6.6 QD1 LEU 79 - H PHE 106 far 0 76 0 - 8.3-8.7 QG2 VAL 73 - H PHE 106 far 0 100 0 - 9.2-9.5 QD1 ILE 136 - H PHE 106 far 0 100 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 10214 from nnoeabs.peaks (3.73, 7.70, 117.43 ppm; 5.52 A increased from 4.90 A): 1 out of 3 assignments used, quality = 0.92: HA THR 107 + H PHE 106 OK 92 92 100 100 5.1-5.2 3.0/7244=99...(7) HA LEU 108 - H PHE 106 far 0 100 0 - 6.8-7.1 HA ILE 136 - H PHE 106 far 0 85 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 10217 from nnoeabs.peaks (4.02, 7.70, 117.43 ppm; 3.97 A increased from 3.73 A): 1 out of 2 assignments used, quality = 0.89: HB2 SER 103 + H PHE 106 OK 89 99 100 90 3.6-3.9 10148/7239=52...(5) HB THR 107 - H PHE 106 far 0 100 0 - 4.6-4.9 Violated in 0 structures by 0.00 A. Peak 10222 from nnoeabs.peaks (1.14, 8.15, 118.33 ppm; 4.82 A increased from 4.29 A): 1 out of 2 assignments used, quality = 0.87: QB ALA 105 + H THR 107 OK 87 87 100 100 4.3-4.6 3.7/7244=83, 10211=80...(17) QG2 THR 92 - H THR 107 far 0 87 0 - 5.8-6.2 Violated in 0 structures by 0.00 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 4.2-4.6 2.5/9269=93, 9268/2.9=92...(16) 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 99 4.4-5.1 9286/7314=74...(9) HB3 LEU 108 + H THR 110 OK 70 73 100 96 4.9-5.2 4.4/7298=74, 3.0/7304=36...(9) 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 1 assignment used, quality = 0.97: HZ2 TRP 88 + H MET 113 OK 97 97 100 100 5.4-6.1 9977/9316=99...(7) 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 5.3-5.8 9324/7385=93...(8) HG2 LYS 114 + H MET 113 OK 65 65 100 100 3.7-6.5 2.9/9313=96, ~7407=95...(14) QG2 VAL 82 - H MET 113 far 0 100 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 10287 from nnoeabs.peaks (7.16, 8.38, 115.59 ppm; 6.18 A increased from 5.20 A): 2 out of 3 assignments used, quality = 1.00: QE TYR 115 + H LEU 116 OK 100 100 100 100 5.4-6.0 7432/7433=93...(6) QD TYR 117 + H LEU 116 OK 84 95 90 98 6.1-6.5 10246/9382=51...(11) QD PHE 106 - H SER 103 far 4 36 10 - 5.8-7.2 Violated in 0 structures by 0.00 A. Peak 10288 from nnoeabs.peaks (6.91, 8.38, 115.59 ppm; 6.07 A): 1 out of 3 assignments used, quality = 0.85: QD TYR 112 + H LEU 116 OK 85 85 100 100 4.2-4.6 3.7/9381=92, 2.7/9379=63...(8) HE21 GLN 111 - H LEU 116 far 0 71 0 - 7.8-10.0 HE21 GLN 111 - H SER 103 far 0 30 0 - 8.9-12.1 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 3 assignments used, quality = 0.96: QD1 LEU 66 + H LEU 116 OK 96 97 100 100 3.1-3.9 9368/7433=71...(10) QD1 ILE 56 - H LEU 116 far 0 97 0 - 8.2-10.1 QD1 LEU 132 - H LEU 116 far 0 100 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 10300 from nnoeabs.peaks (0.63, 8.40, 120.32 ppm; 5.64 A increased from 4.51 A): 1 out of 3 assignments used, quality = 0.96: QD2 LEU 79 + H TYR 117 OK 96 97 100 99 5.1-5.4 8716/4.5=73...(5) QD1 LEU 126 - H TYR 117 far 0 99 0 - 8.0-9.4 QD2 LEU 64 - H TYR 117 far 0 100 0 - 8.8-9.3 Violated in 0 structures by 0.00 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 3.7-4.8 2.2/9427=93...(8) HE3 TRP 17 - H TRP 17 poor 14 34 65 64 3.8-5.6 5.9=62, 5.1/6049=6 Violated in 0 structures by 0.00 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 2.9-4.2 2.2/9427=96, 9429/2.8=75...(10) HH2 TRP 17 - H TRP 17 far 0 28 0 - 6.5-8.3 HD2 HIS 10 - H TRP 17 far 0 36 0 - 7.2-17.2 QD PHE 38 - H TYR 119 far 0 90 0 - 8.5-9.4 QE PHE 43 - H TYR 119 far 0 89 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 10306 from nnoeabs.peaks (6.24, 7.86, 121.00 ppm; 6.42 A increased from 5.41 A): 1 out of 2 assignments used, quality = 0.98: QE TYR 119 + H TYR 119 OK 98 98 100 100 6.0-6.2 6.0=100 HZ PHE 38 - H TYR 119 far 0 97 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 10336 from nnoeabs.peaks (7.65, 8.21, 115.50 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.94: H GLU 122 + H ARG 124 OK 94 96 100 98 3.5-3.7 3.1/7540=90, 9452/4.8=42...(5) 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 3 assignments used, quality = 0.82: HG3 GLU 120 + H LEU 126 OK 71 90 100 79 3.7-4.6 10252/3.0=41...(8) HG2 GLU 120 + H LEU 126 OK 36 100 50 73 4.8-6.2 9494/7578=36, ~10252=34...(7) HG2 GLU 131 - H LEU 126 far 0 71 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 10351 from nnoeabs.peaks (8.24, 8.97, 114.17 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.98: H GLY 125 + H SER 127 OK 98 98 100 100 4.4-6.2 4.6/7582=97...(5) H ARG 124 - H SER 127 poor 13 71 50 36 6.8-7.5 9475/10349=34 H THR 74 - H SER 127 far 0 90 0 - 9.4-9.9 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 3 assignments used, quality = 0.90: H GLU 131 + H ASN 128 OK 90 90 100 100 3.7-3.8 10393=85, 4461/10396=45...(16) H GLY 125 - H ASN 128 far 0 60 0 - 8.2-9.8 H ILE 136 - H ASN 128 far 0 89 0 - 9.9-10.0 Violated in 0 structures by 0.00 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 4.4-4.5 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 4.1-4.3 9521/4.0=84, 9520/4.0=84 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 4.3-4.5 2.1/9523=93...(11) QD2 LEU 126 - H ASN 128 far 0 78 0 - 7.8-8.0 QG2 THR 74 - H ASN 128 far 0 60 0 - 9.6-10.1 Violated in 0 structures by 0.00 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 2.4-2.5 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 3.8-4.1 10373/1.7=66...(11) Violated in 0 structures by 0.00 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 3.1-3.4 2.9/7632=81...(9) Violated in 0 structures by 0.00 A. Peak 10387 from nnoeabs.peaks (8.70, 7.00, 113.38 ppm; 4.90 A increased from 4.61 A): 1 out of 1 assignment used, quality = 0.92: H ASN 130 + HD22 ASN 130 OK 92 92 100 100 4.6-4.8 7627=88, 10386/1.7=83...(8) Violated in 0 structures by 0.00 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 4.6-4.8 10393/7628=75...(10) Violated in 0 structures by 0.00 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 5.2-5.3 4414/2.9=86...(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 3.7-3.8 10354=80, 10396/4461=47...(16) Violated in 0 structures by 0.00 A. Peak 10399 from nnoeabs.peaks (7.02, 8.18, 122.13 ppm; 5.36 A): 1 out of 2 assignments used, quality = 0.83: HD22 ASN 128 + H GLU 131 OK 83 83 100 100 3.8-4.1 1.7/10373=88...(11) HD22 ASN 130 - H GLU 131 far 0 83 0 - 6.2-6.3 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 = 0.98: HA PRO 129 + H LEU 132 OK 98 100 100 98 3.7-3.7 10267/7667=47...(13) Violated in 0 structures by 0.00 A. Peak 10425 from nnoeabs.peaks (1.49, 7.73, 121.57 ppm; 4.88 A increased from 4.11 A): 1 out of 1 assignment used, quality = 0.93: QB ALA 134 + H LEU 132 OK 93 93 100 100 4.5-4.9 4439/3.6=81...(10) Violated in 0 structures by 0.00 A. Peak 10435 from nnoeabs.peaks (8.06, 6.81, 114.47 ppm; 5.96 A increased from 5.30 A): 1 out of 1 assignment used, quality = 0.81: H GLN 133 + HE21 GLN 133 OK 81 81 100 100 5.5-5.6 2.8/7695=96, ~7703=83...(9) Violated in 0 structures by 0.00 A. Peak 10436 from nnoeabs.peaks (8.21, 6.81, 114.47 ppm; 5.25 A): 1 out of 2 assignments used, quality = 1.00: H ILE 136 + HE21 GLN 133 OK 100 100 100 100 4.7-5.0 4635/9664=76...(10) H ARG 141 - HE21 GLN 133 far 0 93 0 - 7.6-8.2 Violated in 0 structures by 0.00 A. Peak 10437 from nnoeabs.peaks (8.47, 6.81, 114.47 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.78: H ASP 137 + HE21 GLN 133 OK 78 78 100 100 3.3-3.5 4.3/9610=64...(11) Violated in 0 structures by 0.00 A. Peak 10440 from nnoeabs.peaks (4.48, 6.81, 114.47 ppm; 5.20 A): 1 out of 1 assignment used, quality = 0.80: HA ASP 137 + HE21 GLN 133 OK 80 81 100 100 4.0-4.3 2.9/10437=75...(8) Violated in 0 structures by 0.00 A. Peak 10441 from nnoeabs.peaks (4.47, 7.79, 114.47 ppm; 5.47 A increased from 5.15 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 137 + HE22 GLN 133 OK 100 100 100 100 2.9-5.2 9679/9607=90...(8) Violated in 0 structures by 0.00 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 4.6-4.8 4571/2.8=90...(17) Violated in 0 structures by 0.00 A. Peak 10460 from nnoeabs.peaks (4.47, 8.22, 118.96 ppm; 5.51 A increased from 4.64 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 137 + H ILE 136 OK 99 99 100 100 5.2-5.3 2.9/7759=99...(14) Violated in 0 structures by 0.00 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 4.4-4.6 2.1/9680=90...(13) HB2 ARG 109 - H ILE 136 far 0 63 0 - 7.8-8.2 HB VAL 82 - H ILE 136 far 0 85 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 10471 from nnoeabs.peaks (2.44, 8.45, 121.14 ppm; 5.16 A): 1 out of 2 assignments used, quality = 0.90: HG3 GLN 133 + H ASP 137 OK 90 90 100 100 3.7-5.1 4.0/7755=70...(12) HG2 GLN 133 - H ASP 137 far 0 92 0 - 5.5-6.0 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 - 6.3-6.8 Violated in 20 structures by 2.03 A. Peak 10475 from nnoeabs.peaks (4.00, 8.45, 121.14 ppm; 4.89 A increased from 4.35 A): 1 out of 2 assignments used, quality = 1.00: HB3 SER 138 + H ASP 137 OK 100 100 100 100 4.5-4.7 7781/7776=95, 10481=93...(13) HB2 SER 138 - H ASP 137 far 0 100 0 - 5.8-6.2 Violated in 0 structures by 0.00 A. Peak 10477 from nnoeabs.peaks (6.81, 8.14, 115.13 ppm; 6.15 A increased from 5.47 A): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 133 + H SER 138 OK 100 100 100 100 5.9-6.2 10437/3.2=89...(5) Violated in 2 structures by 0.00 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 - 8.1-8.3 Violated in 20 structures by 2.22 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; 5.55 A increased from 4.68 A): 1 out of 1 assignment used, quality = 1.00: HA ASN 139 + H SER 138 OK 100 100 100 100 5.2-5.4 3.0/7790=99...(8) Violated in 0 structures by 0.00 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 2.1-3.9 3.5/7796=84, 7802/3.0=77...(12) Violated in 0 structures by 0.00 A. Peak 10492 from nnoeabs.peaks (8.15, 6.95, 114.43 ppm; 5.60 A increased from 5.27 A): 1 out of 2 assignments used, quality = 1.00: H SER 138 + HD21 ASN 139 OK 100 100 100 100 3.9-5.4 7790/10491=81...(9) H LEU 87 - HD21 ASN 139 far 0 57 0 - 6.9-9.1 Violated in 0 structures by 0.00 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 = 0.34: H ARG 140 + H GLU 142 OK 34 100 100 34 4.0-4.4 10510/3.6=19...(3) H ARG 145 - H GLU 142 far 0 95 0 - 7.9-10.8 Violated in 2 structures by 0.00 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 3.3-4.2 10177/2.9=100, ~8316=74...(13) QG2 ILE 101 + H ALA 60 OK 99 99 100 100 3.4-3.9 10140/3.6=86, ~8319=73...(16) QD1 LEU 97 + H ALA 60 OK 99 99 100 100 5.0-5.8 11585/2.9=94...(14) QD1 LEU 64 - H ALA 60 far 0 60 0 - 7.2-8.1 QG1 VAL 63 - H ALA 60 far 0 87 0 - 8.2-8.5 QG2 ILE 56 - H ALA 60 far 0 76 0 - 8.4-9.4 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 3.9-4.4 3.0/8919=82, 9267/2.8=81...(19) 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 2 assignments used, quality = 1.00: HG2 PRO 98 + H SER 100 OK 99 99 100 100 2.5-4.4 2.3/10145=97...(5) HG3 PRO 98 + H SER 100 OK 98 100 100 99 4.2-5.3 2.3/10145=97...(4) 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 2 assignments used, quality = 1.00: HG2 PRO 98 + H ILE 101 OK 100 100 100 100 2.8-3.5 9180/3360=73...(7) HG3 PRO 98 + H ILE 101 OK 85 92 100 93 4.5-5.1 ~10397=50, 2.3/10146=46...(6) 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 0 assignments used, quality = 0.00: 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 2.1-2.3 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 4.7-4.8 7354/2.9=94, 7353/3.6=79...(8) 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 3.6-4.2 2.8/9269=87...(18) 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 = 0.87: HH2 TRP 88 + H TYR 112 OK 87 89 100 98 4.7-5.1 8721/9298=79...(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 1.9-4.6 4.7=100 HG3 MET 59 + H MET 59 OK 99 99 100 100 2.2-4.6 4.7=100 HG2 GLN 25 - H MET 59 far 0 99 0 - 7.5-8.2 HG3 GLN 25 - H MET 59 far 0 81 0 - 8.2-9.6 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 4.4-4.6 4.5=100 H VAL 53 + H ARG 55 OK 62 65 100 95 5.7-7.1 4.0/10618=95 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 0 assignments used, quality = 0.00: 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 2.4-3.8 4.0=100 HG2 PRO 57 - H ARG 55 far 0 100 0 - 7.6-8.6 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 3 assignments used, quality = 1.00: * HG2 ARG 55 + H ARG 55 OK 99 100 100 99 2.0-4.8 5.1=78, ~1406=41...(13) HG3 ARG 55 + H ARG 55 OK 99 100 100 99 2.4-4.6 5.1=78, ~1406=41...(13) HG3 PRO 57 - H ARG 55 far 0 73 0 - 8.4-9.2 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 2 assignments used, quality = 0.73: QG1 VAL 53 + H ARG 55 OK 73 99 100 73 3.0-4.3 8239=50, 10933/4.5=34...(6) QG2 VAL 63 - H ARG 55 far 0 93 0 - 8.1-9.2 Violated in 3 structures by 0.01 A. Peak 10619 from nnoeabs.peaks (4.81, 7.84, 119.00 ppm; 3.78 A increased from 3.56 A): 1 out of 1 assignment used, quality = 0.95: HA ASN 54 + H ARG 55 OK 95 95 100 100 3.4-3.6 3.6=100 Violated in 0 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 1.9-3.1 4.5=100 HE3 LYS 114 - H ARG 55 far 14 92 15 - 6.6-8.8 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 4 assignments used, quality = 1.00: HB2 ASN 54 + H ARG 55 OK 100 100 100 100 2.3-4.1 4.5=100 HE2 LYS 114 - H ARG 55 far 0 97 0 - 6.2-8.8 HB3 PHE 43 - H ARG 55 far 0 100 0 - 7.7-9.6 HB3 MET 46 - H ARG 55 far 0 65 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 10653 from nnoeabs.peaks (8.54, 8.01, 109.39 ppm; 5.79 A): 1 out of 2 assignments used, quality = 0.57: H LYS 48 + H THR 51 OK 57 57 100 100 4.7-5.0 9805/6484=83...(8) H MET 46 - H THR 51 far 5 100 5 - 5.9-6.6 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 0 86 0 - 6.0-6.6 QG2 THR 51 - H LYS 114 far 0 95 0 - 7.1-7.9 HG12 ILE 136 - H LYS 114 far 0 84 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 10676 from nnoeabs.peaks (2.06, 7.99, 119.79 ppm; 5.02 A increased from 4.73 A): 1 out of 3 assignments used, quality = 1.00: HB2 PRO 52 + H GLN 47 OK 100 100 100 100 3.3-5.1 10674/2.9=86, ~8174=53...(18) HD2 ARG 49 - H GLN 47 far 0 96 0 - 6.0-7.8 HG2 PRO 118 - H GLN 47 far 0 63 0 - 6.8-8.4 Violated in 3 structures by 0.00 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; 5.23 A increased from 4.65 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 53 + H MET 46 OK 100 100 100 100 4.4-5.2 10699/1082=78...(8) Violated in 0 structures by 0.00 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 3.7-4.5 10740=52, 10708/6388=38...(11) 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 2 assignments used, quality = 0.00: QD2 LEU 116 - H LEU 42 far 0 100 0 - 5.8-6.1 QD1 LEU 116 - H LEU 42 far 0 81 0 - 8.0-8.5 Violated in 20 structures by 1.01 A. Peak 10734 from nnoeabs.peaks (0.66, 8.64, 121.36 ppm; 5.71 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 39 + H LEU 42 OK 99 100 100 99 4.9-5.2 8122/6316=78...(10) QD2 LEU 66 - H LEU 42 far 0 99 0 - 6.6-9.0 HB3 LEU 116 - H LEU 42 far 0 90 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 10759 from nnoeabs.peaks (1.05, 8.27, 119.51 ppm; 5.02 A increased from 4.72 A): 1 out of 3 assignments used, quality = 0.82: HG2 ARG 35 + H LEU 39 OK 82 85 100 97 4.3-5.0 3.9/6252=63...(13) QD2 LEU 26 - H LEU 39 far 0 73 0 - 7.0-7.6 QG2 VAL 53 - H LEU 39 far 0 100 0 - 7.8-8.9 Violated in 0 structures by 0.00 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 - 8.0-8.6 Violated in 20 structures by 4.23 A. Peak 10773 from nnoeabs.peaks (7.88, 7.19, 118.11 ppm; 5.10 A): 1 out of 1 assignment used, quality = 0.97: H PHE 38 + H LYS 36 OK 97 98 100 99 4.1-4.7 6237/3.9=80, 6234/3.6=62...(9) 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 4.7-5.0 6253/2.8=88, 6252/3.6=80...(14) H ASP 32 + H LYS 36 OK 63 97 65 100 5.1-6.3 11626/6194=86, 10814=71...(7) Violated in 0 structures by 0.00 A. Peak 10775 from nnoeabs.peaks (8.91, 7.19, 118.11 ppm; 4.76 A increased from 4.48 A): 1 out of 1 assignment used, quality = 0.90: H LYS 34 + H LYS 36 OK 90 90 100 100 4.3-4.6 6172/6194=77...(12) Violated in 0 structures by 0.00 A. Peak 10776 from nnoeabs.peaks (6.71, 7.19, 118.11 ppm; 5.49 A): 1 out of 3 assignments used, quality = 0.94: QE TYR 27 + H LYS 36 OK 94 95 100 100 4.7-5.7 8101/2.8=83...(14) QE TYR 70 - H LYS 36 far 0 100 0 - 7.9-12.7 HZ PHE 43 - H LYS 36 far 0 99 0 - 8.9-9.9 Violated in 1 structures by 0.01 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): 1 out of 5 assignments used, quality = 0.70: HA LYS 34 + H LYS 36 OK 70 71 100 98 3.9-4.8 3.6/6194=81...(9) HA GLU 37 - H LYS 36 far 0 63 0 - 5.1-5.3 HD2 PRO 33 - H LYS 36 far 0 100 0 - 6.7-7.1 HA LEU 26 - H LYS 36 far 0 78 0 - 8.1-8.9 HA LYS 24 - H LYS 36 far 0 97 0 - 8.9-10.4 Violated in 1 structures by 0.00 A. Peak 10787 from nnoeabs.peaks (4.41, 7.19, 118.11 ppm; 4.49 A increased from 4.23 A): 1 out of 3 assignments used, quality = 0.96: HA PRO 33 + H LYS 36 OK 96 100 100 97 4.0-4.5 3.6/10775=53...(9) HA ASP 40 - H LYS 36 far 0 97 0 - 8.0-8.4 HA ASP 30 - H LYS 36 far 0 71 0 - 9.3-10.5 Violated in 2 structures by 0.00 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 5.7-6.5 2.3/10787=100...(7) HG2 MET 68 - H LYS 36 far 0 90 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 10795 from nnoeabs.peaks (2.90, 7.31, 121.11 ppm; 4.14 A increased from 3.90 A): 1 out of 2 assignments used, quality = 0.94: HB3 ASP 32 + H ARG 35 OK 94 99 95 100 3.2-4.7 9771=82, 1.8/10796=81...(9) HD2 ARG 35 - H ARG 35 poor 18 92 20 - 3.3-5.8 Violated in 3 structures by 0.04 A. Peak 10796 from nnoeabs.peaks (2.72, 7.31, 121.11 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.71: HB2 ASP 32 + H ARG 35 OK 71 73 100 97 2.6-3.8 1.8/10795=71...(11) HB2 PHE 38 - H ARG 35 far 0 97 0 - 4.8-6.1 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 2 assignments used, quality = 0.92: HB2 ARG 35 + H LYS 34 OK 92 95 100 97 3.8-4.6 3.6/6174=84...(9) HG2 LYS 36 - H LYS 34 far 4 83 5 - 4.6-7.1 Violated in 0 structures by 0.00 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, 3.0/8093=52...(13) Violated in 2 structures by 0.00 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; 5.01 A increased from 4.45 A): 1 out of 2 assignments used, quality = 0.93: QE PHE 67 + H LYS 34 OK 93 100 100 94 4.6-5.0 10805/6164=64...(5) QD TYR 70 - H LYS 34 far 0 63 0 - 9.6-11.3 Violated in 2 structures by 0.00 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 4.5-5.0 3.0/10798=89...(10) H LEU 39 - H LYS 34 far 0 100 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 10811 from nnoeabs.peaks (4.40, 8.26, 125.08 ppm; 5.14 A increased from 4.57 A): 2 out of 2 assignments used, quality = 0.99: HA ASP 30 + H ASP 32 OK 98 98 100 100 4.8-5.1 9770=95, 3.0/8087=86...(6) HA PRO 33 + H ASP 32 OK 23 95 25 98 5.4-5.6 3.6/10806=56, ~9783=48...(7) Violated in 0 structures by 0.00 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 5.1-6.3 6194/11626=90...(7) H GLU 37 - H ASP 32 far 0 87 0 - 7.3-8.2 QD TYR 27 - H ASP 32 far 0 100 0 - 7.5-8.3 Violated in 3 structures by 0.01 A. Peak 10815 from nnoeabs.peaks (7.06, 8.26, 125.08 ppm; 6.49 A increased from 5.19 A): 1 out of 3 assignments used, quality = 0.85: QE PHE 67 + H ASP 32 OK 85 99 100 86 4.3-6.3 10804/10806=62...(3) H MET 68 - H ASP 32 far 0 99 0 - 8.4-9.4 QD TYR 70 - H ASP 32 far 0 87 0 - 9.9-12.3 Violated in 0 structures by 0.00 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 4.5-5.0 10798/3.0=86...(11) Violated in 0 structures by 0.00 A. Peak 10823 from nnoeabs.peaks (7.31, 8.40, 104.72 ppm; 5.09 A): 1 out of 3 assignments used, quality = 1.00: H ASP 30 + H GLY 31 OK 100 100 100 100 1.9-2.0 4.7=100 H ARG 35 - H GLY 31 far 10 100 10 - 5.3-6.0 H PHE 67 - H GLY 31 far 0 81 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 10824 from nnoeabs.peaks (3.07, 8.26, 125.08 ppm; 4.81 A increased from 4.27 A): 1 out of 4 assignments used, quality = 0.99: HB3 ASP 30 + H ASP 32 OK 99 99 100 100 3.8-4.6 1.8/8087=95...(4) HE3 LYS 34 - H ASP 32 far 0 90 0 - 7.9-10.0 HE2 LYS 34 - H ASP 32 far 0 83 0 - 7.9-9.5 HB2 TYR 27 - H ASP 32 far 0 92 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 10827 from nnoeabs.peaks (7.71, 7.31, 109.04 ppm; 5.59 A increased from 4.97 A): 1 out of 1 assignment used, quality = 0.96: H GLU 28 + H ASP 30 OK 96 96 100 100 5.3-5.4 10853=93, 3.0/8079=90...(8) Violated in 0 structures by 0.00 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 - 8.4-9.4 HA LEU 66 - H LEU 29 far 0 100 0 - 9.9-10.4 Violated in 20 structures by 2.92 A. Peak 10850 from nnoeabs.peaks (4.05, 6.91, 119.95 ppm; 4.64 A): 2 out of 5 assignments used, quality = 0.94: HA LEU 26 + H LEU 29 OK 86 87 100 99 3.9-4.2 10851/6125=77...(9) HA GLN 25 + H LEU 29 OK 53 97 55 98 4.7-5.3 11460/6113=63...(11) HA LYS 24 - H LEU 29 far 0 99 0 - 6.9-7.2 HD2 PRO 33 - H LEU 29 far 0 100 0 - 9.8-10.5 HA LYS 34 - H LEU 29 far 0 81 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 10853 from nnoeabs.peaks (7.31, 7.70, 113.85 ppm; 5.54 A increased from 4.92 A): 1 out of 3 assignments used, quality = 1.00: H ASP 30 + H GLU 28 OK 100 100 100 100 5.3-5.4 6129/6113=94, 10827=90...(8) H ARG 35 - H GLU 28 far 0 100 0 - 8.2-9.6 H PHE 67 - H GLU 28 far 0 81 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 10856 from nnoeabs.peaks (7.81, 6.91, 119.95 ppm; 5.26 A): 2 out of 2 assignments used, quality = 0.97: H TYR 27 + H LEU 29 OK 93 93 100 100 4.1-4.3 3.1/6113=94...(13) H LEU 26 + H LEU 29 OK 57 81 75 94 5.3-5.7 2.9/10850=49...(10) Violated in 0 structures by 0.00 A. Peak 10859 from nnoeabs.peaks (4.06, 7.70, 113.85 ppm; 4.03 A): 2 out of 3 assignments used, quality = 0.99: HA GLN 25 + H GLU 28 OK 92 93 100 98 3.1-3.2 11460=80, 8052/311=43...(13) HA LEU 26 + H GLU 28 OK 88 93 100 95 4.1-4.3 10851/10834=44...(13) HA LYS 24 - H GLU 28 far 0 100 0 - 4.4-4.6 Violated in 0 structures by 0.00 A. Peak 10866 from nnoeabs.peaks (0.94, 7.83, 117.77 ppm; 3.88 A): 1 out of 7 assignments used, quality = 0.84: QG2 VAL 63 + H LEU 26 OK 84 85 100 99 3.4-4.0 8367=73, 2.1/9832=50...(11) QD1 LEU 29 - H LEU 26 far 0 90 0 - 4.4-5.1 HG3 ARG 35 - H TYR 27 far 0 63 0 - 4.5-6.3 QD1 LEU 29 - H TYR 27 far 0 61 0 - 4.5-5.3 QG2 VAL 63 - H TYR 27 far 0 56 0 - 5.6-6.2 HG3 ARG 35 - H LEU 26 far 0 92 0 - 6.4-7.9 HB2 LEU 64 - H LEU 26 far 0 65 0 - 9.8-10.5 Violated in 3 structures by 0.01 A. Peak 10867 from nnoeabs.peaks (0.91, 7.83, 117.77 ppm; 3.96 A increased from 3.72 A): 3 out of 9 assignments used, quality = 1.00: QD2 LEU 29 + H LEU 26 OK 100 100 100 100 3.4-3.9 10851/2.9=71, ~8060=38...(25) QG1 VAL 63 + H LEU 26 OK 99 100 100 99 3.3-4.2 2.1/8367=68, 9832=63...(13) QG2 VAL 63 + H LEU 26 OK 91 92 100 100 3.4-4.0 8367=83, 2.1/9832=51...(13) QD2 LEU 29 - H TYR 27 far 0 74 0 - 4.3-4.6 QG2 VAL 63 - H TYR 27 far 0 63 0 - 5.6-6.2 QG1 VAL 63 - H TYR 27 far 0 73 0 - 5.7-6.3 QG1 VAL 53 - H LEU 26 far 0 99 0 - 7.4-8.6 QG1 VAL 53 - H TYR 27 far 0 72 0 - 8.6-9.6 HB2 LEU 64 - H LEU 26 far 0 99 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 10868 from nnoeabs.peaks (0.60, 7.83, 117.77 ppm; 4.94 A): 1 out of 5 assignments used, quality = 1.00: QD1 ILE 56 + H LEU 26 OK 100 100 100 100 3.9-4.5 10603=78, 10595/6085=78...(9) QD1 ILE 56 - H TYR 27 far 0 74 0 - 5.6-6.2 QD1 LEU 66 - H LEU 26 far 0 71 0 - 8.1-8.7 QG2 ILE 58 - H LEU 26 far 0 76 0 - 8.3-9.3 QD1 LEU 66 - H TYR 27 far 0 45 0 - 9.4-9.9 Violated in 0 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 4.5-4.7 8113/6083=70...(16) QD1 LEU 39 + H TYR 27 OK 73 73 100 100 3.7-4.1 8046/3.0=88...(20) 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 6 assignments used, quality = 0.96: H GLN 25 + H LEU 26 OK 89 98 100 91 2.9-3.0 4.7=60, 4.0/6075=22...(15) H GLN 25 + H TYR 27 OK 64 70 100 92 3.9-4.2 3.6/11347=49, 2.9/202=28...(15) H LEU 64 - H LEU 26 far 0 99 0 - 7.7-8.3 H LEU 39 - H TYR 27 far 0 67 0 - 8.3-8.8 H ASP 32 - H TYR 27 far 0 51 0 - 8.6-9.2 H LEU 39 - H LEU 26 far 0 96 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 10916 from nnoeabs.peaks (2.17, 7.83, 117.77 ppm; 4.25 A): 3 out of 4 assignments used, quality = 1.00: HB2 GLN 25 + H LEU 26 OK 98 99 100 100 2.2-3.7 4.6=78, 9830/8367=58...(24) HG LEU 29 + H LEU 26 OK 88 89 100 100 4.1-4.4 9769/2.9=58, ~10851=45...(18) HG LEU 29 + H TYR 27 OK 56 60 100 94 3.8-4.2 9769/3.6=51...(11) HB2 GLN 25 - H TYR 27 far 7 71 10 - 4.5-5.4 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 2.9-3.0 4.7=100 H TYR 27 + H GLN 25 OK 99 99 100 100 3.9-4.2 11347/3.6=94, ~11460=67...(16) H TRP 17 - H GLN 25 far 0 97 0 - 7.7-15.8 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 3.3-3.5 3.6=100 HA LEU 26 + H GLN 25 OK 76 78 100 97 5.5-5.5 2.9/10895=55...(12) HA VAL 63 - H GLN 25 far 0 76 0 - 7.8-8.7 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 3 assignments used, quality = 1.00: * HB3 GLN 25 + H GLN 25 OK 100 100 100 100 2.2-2.8 4.0=100 HB2 LEU 26 + H GLN 25 OK 65 73 100 88 4.8-5.0 3.9/10895=46...(11) HB3 GLN 62 - H GLN 25 far 0 63 0 - 7.5-10.2 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 4.3-4.6 4.9=100 * HG2 GLN 25 + H GLN 25 OK 87 87 100 100 4.5-4.7 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; 3.92 A increased from 3.69 A): 1 out of 7 assignments used, quality = 0.90: QD2 LEU 29 + HE22 GLN 25 OK 90 90 100 100 1.9-4.1 8073=78, 10936/1.7=75...(15) QG1 VAL 63 - HE22 GLN 25 poor 18 73 30 83 3.1-5.6 9873/4.4=28, 8361/3.5=21...(11) QG2 VAL 63 - HE22 GLN 25 far 0 100 0 - 4.6-6.7 HG3 ARG 35 - HE22 GLN 25 far 0 57 0 - 6.8-10.4 QG2 THR 51 - HE21 GLN 47 far 0 24 0 - 7.2-8.7 QG1 VAL 53 - HE21 GLN 47 far 0 30 0 - 7.3-11.6 HB2 LEU 64 - HE22 GLN 25 far 0 96 0 - 8.8-12.1 Violated in 2 structures by 0.01 A. Peak 10936 from nnoeabs.peaks (0.93, 6.89, 111.59 ppm; 3.93 A increased from 3.70 A): 1 out of 7 assignments used, quality = 0.84: QD2 LEU 29 + HE21 GLN 25 OK 84 90 95 97 2.3-5.4 10935/1.7=63...(14) QG1 VAL 63 - HE21 GLN 25 far 4 73 5 - 3.4-5.2 QG2 VAL 63 - HE21 GLN 25 far 0 100 0 - 4.9-6.6 HG3 ARG 35 - HE21 GLN 25 far 0 57 0 - 6.4-11.9 QG2 THR 51 - HE22 GLN 47 far 0 24 0 - 7.5-9.5 QG1 VAL 53 - HE22 GLN 47 far 0 30 0 - 7.9-11.7 HB2 LEU 64 - HE21 GLN 25 far 0 96 0 - 10.0-12.0 Violated in 2 structures by 0.08 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 3.4-4.4 9873/4.0=99, 9832/4.7=89...(10) QD2 LEU 29 + H GLN 25 OK 97 97 100 100 5.0-5.5 8958/2.9=89, 8066/4.9=70...(13) QG2 VAL 63 + H GLN 25 OK 78 78 100 100 4.8-5.3 9829/4.0=68, 9830/4.0=68...(11) QG1 VAL 53 - H GLN 25 far 0 100 0 - 9.1-10.6 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 1.9-4.4 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 1 assignment used, quality = 0.00: H TRP 17 - H ASP 13 far 0 100 0 - 5.6-9.2 Violated in 20 structures by 2.79 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 0 assignments used, quality = 0.00: Peak 10969 from nnoeabs.peaks (4.66, 8.21, 122.93 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 11 + H MET 11 OK 100 100 100 100 2.3-2.9 2.9=100 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 1 assignment used, quality = 0.99: HB3 HIS 10 + H MET 11 OK 99 99 100 100 2.6-4.6 4.7=100 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 1 assignment used, quality = 1.00: HG2 MET 11 + H MET 11 OK 100 100 100 100 3.1-4.6 4.9=100 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 1 assignment used, quality = 1.00: HG3 MET 11 + H MET 11 OK 100 100 100 100 2.5-4.8 4.9=89, 16/2.9=88...(11) Violated in 1 structures by 0.00 A. Peak 10973 from nnoeabs.peaks (1.96, 8.21, 122.93 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HB3 MET 11 + H MET 11 OK 100 100 100 100 2.1-3.1 4.0=100 HB2 LYS 61 - H MET 11 far 0 100 0 - 6.6-11.1 Violated in 0 structures by 0.00 A. Peak 10974 from nnoeabs.peaks (1.81, 8.21, 122.93 ppm; 4.18 A increased from 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 11 + H MET 11 OK 100 100 100 100 2.8-4.0 4.0=100 Violated in 0 structures by 0.00 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 4.3-4.8 4.8=100 HA LYS 61 - H MET 11 far 0 95 0 - 8.6-12.2 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 4.9-5.7 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 1.9-4.5 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 HZ PHE 23 - HE22 GLN 22 far 0 85 0 - 7.3-11.2 H LEU 29 - HE22 GLN 22 far 0 97 0 - 7.6-9.9 HE21 GLN 25 - HE22 GLN 22 far 0 99 0 - 9.2-12.0 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 1 assignment used, quality = 1.00: * HE22 GLN 22 + HE21 GLN 22 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 10985 from nnoeabs.peaks (7.83, 6.55, 109.64 ppm; 5.84 A): 2 out of 3 assignments used, quality = 0.84: H TYR 27 + HE22 GLN 22 OK 78 100 100 78 3.5-5.9 4.6/11177=64...(4) H LEU 26 + HE22 GLN 22 OK 27 100 45 60 3.8-7.4 10603/11286=40...(5) H TRP 17 - HE22 GLN 22 far 0 95 0 - 9.9-17.8 Violated in 0 structures by 0.00 A. Peak 10987 from nnoeabs.peaks (1.21, 6.65, 109.69 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.96: QG2 THR 107 + HE22 GLN 111 OK 96 96 100 100 3.5-4.9 11588=93, 9254/3.5=92...(8) HB3 LEU 108 - HE22 GLN 111 far 0 78 0 - 9.1-10.3 HG13 ILE 56 - HE22 GLN 111 far 0 99 0 - 9.7-11.5 HG12 ILE 56 - HE22 GLN 111 far 0 99 0 - 9.8-12.2 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 3 assignments used, quality = 0.92: HG3 LYS 114 + HE22 GLN 111 OK 78 100 100 79 4.6-6.7 10267/5.9=68...(3) QG2 THR 110 + HE22 GLN 111 OK 64 65 100 98 2.8-4.3 4.4/7345=65...(7) QG2 VAL 53 - HE22 GLN 111 far 0 100 0 - 8.5-10.5 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 2 assignments used, quality = 0.87: QD2 LEU 64 + H MET 59 OK 87 89 100 98 4.6-5.6 4.9/11696=62...(8) QD2 LEU 66 - H MET 59 far 8 83 10 - 6.6-9.4 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 4.1-4.4 11029/2986=78...(14) Violated in 1 structures by 0.00 A. Peak 11053 from nnoeabs.peaks (4.64, 8.35, 119.98 ppm; 5.37 A increased from 4.78 A): 1 out of 3 assignments used, quality = 0.86: HA MET 11 + H ASP 13 OK 86 89 100 98 4.0-5.4 4.8/6003=80...(4) HA ASP 16 - H ASP 13 far 0 78 0 - 6.5-11.0 HA GLN 62 - H ASP 13 far 0 93 0 - 6.6-9.7 Violated in 3 structures by 0.01 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 2.2-3.1 1.8/11083=89...(11) HB3 GLU 122 - H LEU 126 far 0 87 0 - 8.2-9.2 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 = 0.99: HB2 ARG 124 + H LEU 126 OK 99 100 100 99 3.7-4.5 1.8/11082=72...(6) HB VAL 80 - H LEU 126 far 0 92 0 - 7.5-8.0 Violated in 0 structures by 0.00 A. Peak 11084 from nnoeabs.peaks (1.69, 7.46, 120.20 ppm; 5.72 A increased from 5.09 A): 1 out of 1 assignment used, quality = 0.65: HG2 ARG 124 + H LEU 126 OK 65 65 100 100 4.3-5.5 10257/7578=89...(9) Violated in 0 structures by 0.00 A. Peak 11111 from nnoeabs.peaks (0.67, 8.12, 110.38 ppm; 5.68 A increased from 4.54 A): 2 out of 4 assignments used, quality = 0.96: QD2 LEU 66 + H TYR 115 OK 90 100 90 100 5.0-6.0 2.1/9368=96...(11) HB3 LEU 116 + H TYR 115 OK 57 96 60 100 5.8-6.0 3.9/7433=93...(10) QD2 LEU 39 - H TYR 115 far 0 100 0 - 8.4-9.0 QD1 ILE 83 - H TYR 115 far 0 99 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 11112 from nnoeabs.peaks (0.91, 8.12, 110.38 ppm; 6.80 A): 1 out of 5 assignments used, quality = 0.99: QG1 VAL 53 + H TYR 115 OK 99 99 100 100 6.4-6.9 9834/7431=98...(8) HB2 LEU 108 - H TYR 115 far 0 89 0 - 9.0-9.6 QG2 ILE 91 - H TYR 115 far 0 92 0 - 9.4-9.8 HB2 LEU 64 - H TYR 115 far 0 99 0 - 9.4-10.5 QG2 VAL 63 - H TYR 115 far 0 92 0 - 9.8-10.5 Violated in 9 structures by 0.02 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 3.7-4.1 8046/3.0=98...(20) QD1 LEU 39 + H LEU 26 OK 73 73 100 100 4.5-4.7 8113/6092=78...(16) Violated in 0 structures by 0.00 A. Peak 11187 from nnoeabs.peaks (0.95, 7.82, 117.34 ppm; 4.22 A): 1 out of 7 assignments used, quality = 0.54: QG2 VAL 63 + H LEU 26 OK 54 55 100 99 3.4-4.0 8367=74, 2.1/9832=67...(11) QD1 LEU 29 - H LEU 26 poor 13 63 20 - 4.4-5.1 QD1 LEU 29 - H TYR 27 far 9 92 10 - 4.5-5.3 HG3 ARG 35 - H TYR 27 far 5 93 5 - 4.5-6.3 QG2 VAL 63 - H TYR 27 far 0 83 0 - 5.6-6.2 HG3 ARG 35 - H LEU 26 far 0 64 0 - 6.4-7.9 HB2 LEU 64 - H LEU 26 far 0 39 0 - 9.8-10.5 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 = 0.76: HB2 PHE 45 + H SER 44 OK 76 81 100 95 4.3-4.7 4.4/6355=60, ~6368=52...(6) HD3 PRO 52 - H SER 44 far 0 100 0 - 9.1-9.9 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 = 0.78: QD2 LEU 39 + H PHE 43 OK 69 78 100 88 4.6-4.9 8122/6330=46...(8) QD2 LEU 66 + H PHE 43 OK 29 81 40 91 5.3-7.9 8405/6330=52...(7) HB3 LEU 116 - H PHE 43 far 0 97 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 11231 from nnoeabs.peaks (0.79, 7.29, 113.07 ppm; 5.98 A increased from 4.78 A): 1 out of 5 assignments used, quality = 0.97: QD2 LEU 95 + H PHE 67 OK 97 97 100 100 5.5-5.8 8443/6659=96...(14) QD1 LEU 95 - H PHE 67 far 0 60 0 - 6.3-6.7 QD2 LEU 72 - H PHE 67 far 0 68 0 - 7.5-7.8 HG LEU 42 - H PHE 67 far 0 63 0 - 7.6-8.6 QG2 THR 74 - H PHE 67 far 0 100 0 - 8.9-9.1 Violated in 0 structures by 0.00 A. Peak 11232 from nnoeabs.peaks (0.89, 7.29, 113.07 ppm; 4.72 A increased from 4.44 A): 1 out of 7 assignments used, quality = 0.62: QD2 LEU 29 + H PHE 67 OK 62 63 100 99 4.3-4.8 2.1/8407=71...(11) QD1 LEU 64 - H PHE 67 far 7 65 10 - 4.8-5.9 QG2 ILE 56 - H PHE 67 far 0 81 0 - 6.1-7.0 HB3 LEU 42 - H PHE 67 far 0 87 0 - 6.9-7.6 QG1 VAL 53 - H PHE 67 far 0 85 0 - 7.1-8.2 QG1 VAL 63 - H PHE 67 far 0 83 0 - 7.8-8.4 QD1 LEU 97 - H PHE 67 far 0 99 0 - 8.3-9.2 Violated in 3 structures by 0.01 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 3.3-3.9 2.1/8408=71...(16) HG2 ARG 35 - H PHE 67 far 0 90 0 - 4.8-7.2 QG2 VAL 53 - H PHE 67 far 0 100 0 - 7.4-8.4 HB2 LEU 116 - H PHE 67 far 0 87 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 11234 from nnoeabs.peaks (1.81, 7.29, 113.07 ppm; 5.28 A increased from 4.22 A): 1 out of 3 assignments used, quality = 0.90: HB3 MET 68 + H PHE 67 OK 90 90 100 100 5.0-5.1 3.6/6659=92, 4.4/6660=68...(10) HB3 LEU 72 - H PHE 67 far 0 100 0 - 8.8-9.1 HG2 PRO 57 - H PHE 67 far 0 73 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 11235 from nnoeabs.peaks (3.87, 7.31, 121.11 ppm; 5.53 A increased from 4.65 A): 1 out of 2 assignments used, quality = 1.00: HA LYS 36 + H ARG 35 OK 100 100 100 100 5.1-5.4 2.8/6194=99, 10783=94...(11) HA MET 68 - H ARG 35 far 0 68 0 - 9.5-10.1 Violated in 0 structures by 0.00 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 4.2-4.7 8104/2.8=90, 8100/3.6=66...(26) 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 1 assignment used, quality = 0.90: * HA HIS 10 + H MET 11 OK 90 96 100 94 2.1-3.6 10980=91, 9/4.7=32 Violated in 3 structures by 0.01 A. Peak 11250 from nnoeabs.peaks (2.76, 9.98, 128.55 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 11251 from nnoeabs.peaks (4.32, 9.98, 128.55 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 12 + HE1 TRP 17 OK 100 100 100 100 2.1-5.0 2.3/8040=100...(10) Violated in 0 structures by 0.00 A. Peak 11255 from nnoeabs.peaks (1.90, 9.19, 124.99 ppm; 6.08 A): 1 out of 5 assignments used, quality = 0.35: HB2 MET 59 + H ASP 65 OK 35 78 95 47 4.9-7.8 10131/6627=16...(6) HB3 LEU 69 - H ASP 65 far 0 99 0 - 6.4-7.1 QE MET 68 - H ASP 65 far 0 97 0 - 6.8-7.2 HB2 GLN 62 - H ASP 65 far 0 60 0 - 7.2-8.4 HB3 GLN 111 - H ASP 65 far 0 100 0 - 7.6-8.8 Violated in 2 structures by 0.09 A. Peak 11256 from nnoeabs.peaks (1.68, 7.49, 118.24 ppm; 5.03 A increased from 4.47 A): 1 out of 5 assignments used, quality = 0.93: HB VAL 71 + H TYR 70 OK 93 93 100 100 4.8-4.9 2.1/8522=91, 3.8/6722=82...(6) HB2 MET 68 - H TYR 70 far 0 87 0 - 5.7-6.0 HB2 LEU 95 - H TYR 70 far 0 93 0 - 7.6-8.1 HG2 ARG 124 - H TYR 70 far 0 89 0 - 8.9-9.6 HB3 LEU 95 - H TYR 70 far 0 76 0 - 9.0-9.4 Violated in 0 structures by 0.00 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 6.4-6.5 2.8/8572=97, 6781/3.2=93...(11) HA ILE 91 + H VAL 73 OK 73 73 100 100 4.3-4.8 3.2/8580=97, 4.2/8577=92...(14) HA LEU 108 - H VAL 73 far 0 100 0 - 9.2-9.6 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 2.0-3.3 5.0=100 HA GLN 111 + H THR 110 OK 95 100 100 95 5.3-5.6 3.6/7317=69...(4) 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 1.9-4.6 4.7=100 H GLN 25 - H TRP 17 far 0 100 0 - 7.7-15.8 H ASN 128 - H ALA 135 far 0 23 0 - 8.0-8.1 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): 2 out of 5 assignments used, quality = 1.00: * HA THR 18 + H THR 18 OK 100 100 100 100 2.3-2.9 3.0=100 HB THR 99 + H THR 99 OK 49 49 100 100 2.5-3.0 3.8=100 HA SER 100 - H THR 99 far 0 83 0 - 5.3-5.4 HA ARG 89 - H THR 99 far 0 88 0 - 5.7-6.4 HA LEU 95 - H THR 99 far 0 62 0 - 9.2-11.1 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 2 assignments used, quality = 0.90: * HB THR 18 + H THR 18 OK 90 90 100 100 2.5-4.0 3.9=100 HA ASN 96 - H THR 99 far 0 60 0 - 6.5-7.4 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 1.9-3.6 4.0=100 QG2 THR 92 + H THR 99 OK 85 85 100 100 3.7-5.5 10163/3.0=99...(3) QD1 LEU 69 - H THR 99 far 0 69 0 - 8.0-10.0 QB ALA 105 - H THR 99 far 0 47 0 - 8.0-8.7 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 1 assignment used, quality = 0.00: HA TYR 27 - HE22 GLN 22 far 0 76 0 - 4.9-7.7 Violated in 20 structures by 1.68 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 0 100 0 - 6.5-9.1 HG LEU 29 - HE22 GLN 22 far 0 99 0 - 7.0-9.8 Violated in 20 structures by 1.95 A. Peak 11285 from nnoeabs.peaks (1.61, 6.55, 109.64 ppm; 6.01 A): 1 out of 3 assignments used, quality = 0.62: HD2 LYS 24 + HE22 GLN 22 OK 62 90 100 69 3.3-6.2 3.0/11293=60, 11359/10985=21 HB3 LEU 26 - HE22 GLN 22 poor 14 76 30 62 4.4-8.2 4.6/10985=44...(3) HG3 LYS 36 - HE22 GLN 22 far 0 85 0 - 8.1-11.2 Violated in 2 structures by 0.01 A. Peak 11286 from nnoeabs.peaks (0.58, 6.55, 109.64 ppm; 5.73 A): 0 out of 3 assignments used, quality = 0.00: QD1 ILE 56 - HE22 GLN 22 lone 3 85 35 11 4.6-7.8 10603/10985=10 QD1 ILE 58 - HE22 GLN 22 far 0 83 0 - 8.4-11.5 QD1 LEU 66 - HE22 GLN 22 far 0 100 0 - 9.9-13.2 Reference assignment not found: QG2 ILE 58 - HE22 GLN 22 Violated in 15 structures by 0.78 A. Peak 11287 from nnoeabs.peaks (1.99, 8.22, 110.83 ppm; 6.29 A increased from 5.59 A): 1 out of 3 assignments used, quality = 0.97: HB3 GLU 75 + H THR 74 OK 97 97 100 100 6.0-6.0 3.9/6790=99, ~6795=94...(14) HB3 ARG 124 - H THR 74 far 0 96 0 - 7.1-7.9 HB3 GLU 90 - H THR 74 far 0 85 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 11288 from nnoeabs.peaks (1.85, 8.22, 110.83 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: HB3 LYS 76 + H THR 74 OK 99 99 100 100 5.0-5.3 6813/6784=97...(7) HG LEU 69 + H THR 74 OK 99 99 100 100 6.8-7.0 8597/2184=95, ~9922=78...(5) HB3 LEU 126 - H THR 74 far 0 97 0 - 7.5-8.2 HB3 MET 68 - H THR 74 far 0 63 0 - 9.1-9.3 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 2 assignments used, quality = 0.00: ! QD1 ILE 58 - HE22 GLN 22 far 0 100 0 - 8.4-11.5 QD1 LEU 66 - HE22 GLN 22 far 0 87 0 - 9.9-13.2 Violated in 20 structures by 5.21 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 far 10 100 10 - 6.2-9.4 QG1 VAL 63 - HE22 GLN 22 far 8 78 10 - 6.7-9.6 QD2 LEU 29 - HE22 GLN 22 far 5 93 5 - 6.8-9.3 QG1 VAL 53 - HE22 GLN 22 far 4 76 5 - 7.1-10.3 Violated in 10 structures by 0.13 A. Peak 11293 from nnoeabs.peaks (1.31, 6.55, 109.64 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.71: HG3 LYS 24 + HE22 GLN 22 OK 71 99 100 72 4.8-6.8 3.0/11285=71 Violated in 2 structures by 0.00 A. Peak 11294 from nnoeabs.peaks (3.15, 6.55, 109.64 ppm; 6.22 A): 0 out of 2 assignments used, quality = 0.00: HB2 TRP 17 - HE22 GLN 22 far 0 100 0 - 8.8-20.1 HA LEU 39 - HE22 GLN 22 far 0 95 0 - 9.1-12.8 Violated in 20 structures by 3.86 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 - 7.8-9.7 Violated in 20 structures by 2.11 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 0 96 0 - 5.6-6.4 HG2 GLU 28 - H ASP 30 far 0 92 0 - 6.0-6.5 Violated in 20 structures by 0.90 A. Peak 11301 from nnoeabs.peaks (3.94, 6.89, 111.59 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HA LEU 29 + HE21 GLN 25 OK 100 100 100 100 2.3-7.0 4.0/10936=97...(5) HA LYS 48 + HE22 GLN 47 OK 33 47 90 79 4.2-7.2 9821/3.5=57, 9821/3.5=37 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 = 0.92: HA LEU 29 + HE22 GLN 25 OK 89 92 100 97 2.1-5.4 372/8073=89...(4) HA LYS 48 + HE21 GLN 47 OK 24 51 65 73 2.9-6.5 10439/3.5=53...(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 2 assignments used, quality = 1.00: HB3 LYS 24 + H GLN 25 OK 100 100 100 100 2.6-4.4 4.6=100 HB3 ARG 35 - H GLN 25 far 0 71 0 - 9.4-11.8 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 PHE 67 + H LEU 29 OK 95 100 100 95 5.3-6.2 10536/6125=89...(6) HB3 TYR 27 + H LEU 29 OK 90 90 100 100 5.1-5.3 4.7/6113=96...(6) HB2 ASP 30 + H LEU 29 OK 71 71 100 100 5.2-6.4 3.8/6129=100, ~2748=17...(5) 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; 6.56 A increased from 6.18 A): 2 out of 2 assignments used, quality = 0.98: QD TYR 112 + H VAL 71 OK 88 89 100 100 6.2-6.6 9398/8494=90...(6) QD PHE 38 + H VAL 71 OK 79 89 100 89 6.0-6.6 8528/6731=64...(3) 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 2 assignments used, quality = 1.00: H PHE 67 + H TYR 70 OK 100 100 100 100 4.9-5.1 2.8/6700=90...(12) QD TYR 115 - H TYR 70 far 0 96 0 - 8.5-8.9 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 4.5-5.2 4.3/8295=96, 3.0/8314=91...(8) 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 4.6-4.9 3.0/7008=100...(7) HA LYS 76 - H LEU 87 far 0 99 0 - 7.9-8.3 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 5.1-5.7 11413/7001=76...(6) Violated in 0 structures by 0.00 A. Peak 11418 from nnoeabs.peaks (4.57, 6.80, 113.11 ppm; 6.58 A increased from 5.85 A): 1 out of 2 assignments used, quality = 0.55: HA LEU 97 + HD21 ASN 96 OK 55 81 100 68 5.5-6.5 10126/5.5=68 HA PRO 98 - HD21 ASN 96 lone 1 68 35 2 6.2-7.1 Violated in 0 structures by 0.00 A. Peak 11419 from nnoeabs.peaks (0.77, 7.65, 117.93 ppm; 5.11 A increased from 4.09 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 95 + H LEU 97 OK 100 100 100 100 4.9-5.0 7119/9098=87...(10) QD1 LEU 108 - H LEU 97 far 0 63 0 - 6.5-6.9 QD2 LEU 72 - H LEU 97 far 0 95 0 - 7.3-7.8 QD1 LEU 72 - H LEU 97 far 0 89 0 - 8.4-8.9 QG2 VAL 73 - H LEU 97 far 0 85 0 - 9.4-9.6 Violated in 0 structures by 0.00 A. Peak 11420 from nnoeabs.peaks (1.17, 7.65, 117.93 ppm; 3.69 A): 0 out of 5 assignments used, quality = 0.00: QG2 THR 92 - H LEU 97 far 0 97 0 - 4.3-4.8 QD1 LEU 69 - H LEU 97 far 0 100 0 - 6.1-6.3 HG LEU 64 - H LEU 97 far 0 65 0 - 8.9-9.5 HB2 LEU 72 - H LEU 97 far 0 100 0 - 9.5-9.9 HB3 LEU 108 - H LEU 97 far 0 81 0 - 10.0-10.6 Violated in 20 structures by 0.68 A. Peak 11421 from nnoeabs.peaks (1.49, 7.65, 117.93 ppm; 4.29 A): 0 out of 2 assignments used, quality = 0.00: HG13 ILE 101 - H LEU 97 far 0 100 0 - 7.3-8.2 HB3 LEU 29 - H LEU 97 far 0 99 0 - 9.1-10.5 Violated in 20 structures by 3.00 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 - 6.7-7.4 HB2 LEU 69 - H LEU 97 far 0 98 0 - 9.0-9.6 Violated in 20 structures by 1.92 A. Peak 11423 from nnoeabs.peaks (8.10, 6.80, 113.11 ppm; 5.77 A increased from 5.43 A): 1 out of 1 assignment used, quality = 0.89: H ASN 96 + HD21 ASN 96 OK 89 89 100 100 5.7-6.0 5.5=100 Violated in 1 structures by 0.01 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 3.3-3.5 9665/7762=97...(11) HZ2 TRP 88 - H ASP 137 far 0 95 0 - 10.0-11.1 Violated in 0 structures by 0.00 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 2.6-5.1 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 4.4-4.8 10279/3.6=87...(8) Violated in 0 structures by 0.00 A. Peak 11441 from nnoeabs.peaks (0.79, 7.64, 123.68 ppm; 5.50 A increased from 4.89 A): 2 out of 4 assignments used, quality = 0.97: QD2 LEU 95 + H LEU 66 OK 95 96 100 100 5.2-5.6 9931/4.4=73, 8730/4.6=70...(7) QD1 LEU 95 + H LEU 66 OK 42 65 100 65 5.2-5.6 9886/6634=34...(3) HG LEU 42 - H LEU 66 far 0 68 0 - 8.3-9.3 QD2 LEU 72 - H LEU 66 far 0 63 0 - 8.5-8.6 Violated in 0 structures by 0.00 A. Peak 11442 from nnoeabs.peaks (0.98, 7.64, 123.68 ppm; 3.80 A): 1 out of 6 assignments used, quality = 0.86: QD1 LEU 29 + H LEU 66 OK 86 87 100 99 2.5-3.1 2.1/8380=65...(16) QD1 LEU 116 - H LEU 66 far 0 97 0 - 4.4-5.1 QD2 LEU 69 - H LEU 66 far 0 57 0 - 4.5-5.0 QD2 LEU 116 - H LEU 66 far 0 60 0 - 5.0-5.6 HG3 ARG 35 - H LEU 66 far 0 85 0 - 7.1-8.9 HB2 LEU 39 - H LEU 66 far 0 100 0 - 7.7-8.3 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 2.0-2.7 2.1/8379=79, 10878=72...(14) HG2 ARG 35 - H LEU 66 far 0 100 0 - 6.9-9.1 QG2 VAL 53 - H LEU 66 far 0 87 0 - 7.0-7.9 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 2.7-3.8 3.6/11448=98...(12) 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 1 assignment used, quality = 0.00: H ILE 58 - H ARG 55 far 0 60 0 - 8.3-9.5 Violated in 20 structures by 4.35 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 99 2.4-4.9 3.0/1414=97, 10610=59...(5) HG2 ARG 55 + H ILE 56 OK 99 100 100 99 2.0-5.0 3.0/1414=97...(4) HB2 LEU 66 - H ILE 56 far 0 78 0 - 9.2-10.4 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 99 3.9-4.4 6154/10795=66...(8) H LEU 39 - H ARG 35 far 0 100 0 - 5.8-6.0 Violated in 2 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 6 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 0 51 0 - 3.9-7.2 HD22 ASN 54 - HE21 GLN 47 far 0 92 0 - 5.1-13.3 HZ PHE 23 - HE22 GLN 25 far 0 27 0 - 8.8-12.7 HZ PHE 23 - HE22 GLN 62 far 0 39 0 - 9.5-11.4 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 - 6.6-9.0 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 2 assignments used, quality = 0.99: HB3 ASN 54 + HD22 ASN 54 OK 99 99 100 100 3.0-3.7 3.5=100 HE3 LYS 114 - HD22 ASN 54 far 0 87 0 - 8.6-13.1 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 - 7.6-12.1 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 2.2-4.0 3.5=100 HB2 ASN 96 - HE21 GLN 62 poor 9 39 75 31 3.0-5.5 9081/9112=31 HB3 PHE 43 - HD22 ASN 54 far 0 99 0 - 7.6-12.1 HE2 LYS 114 - HD22 ASN 54 far 0 99 0 - 7.7-13.6 Violated in 0 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 2.3-3.5 3.5=100 HE2 LYS 114 - HD21 ASN 54 far 0 100 0 - 6.7-12.4 HB3 PHE 43 - HD21 ASN 54 far 0 95 0 - 8.0-11.7 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 2 assignments used, quality = 0.00: QE MET 68 - HE21 GLN 62 far 0 25 0 - 8.5-10.3 HB3 GLU 28 - HE21 GLN 62 far 0 30 0 - 9.1-11.3 Violated in 20 structures by 3.24 A. Peak 11659 from nnoeabs.peaks (1.97, 6.84, 112.07 ppm; 5.08 A): 0 out of 7 assignments used, quality = 0.00: HG3 PRO 52 - HD22 ASN 54 poor 11 68 65 24 2.2-8.3 ~10447=14, 3622/3.5=6, ~9742=5 QE MET 11 - HE21 GLN 62 far 0 25 0 - 7.2-11.9 HB VAL 63 - HE21 GLN 62 far 0 39 0 - 7.5-8.6 QE MET 59 - HE21 GLN 62 far 0 40 0 - 7.8-9.5 HB2 LYS 61 - HE21 GLN 62 far 0 36 0 - 7.9-10.0 HB3 PRO 98 - HE21 GLN 62 far 0 29 0 - 8.0-9.3 HB ILE 56 - HD22 ASN 54 far 0 83 0 - 8.8-12.6 Violated in 8 structures by 0.27 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 4.1-4.5 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; 5.23 A increased from 4.18 A): 2 out of 5 assignments used, quality = 0.99: HD3 ARG 35 + H ARG 35 OK 99 100 100 99 2.2-5.2 5.4=89, 3.8/6185=86...(5) HE3 LYS 36 + H ARG 35 OK 48 100 60 81 3.4-6.9 6.7/6194=43...(7) HE2 LYS 36 - H ARG 35 poor 20 100 25 80 4.9-7.5 6.7/6194=43...(7) HB2 PHE 67 - H ARG 35 far 0 76 0 - 6.4-6.8 HB3 ASP 65 - H ARG 35 far 0 76 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 11672 from nnoeabs.peaks (1.60, 7.55, 117.50 ppm; 5.08 A increased from 4.27 A): 1 out of 2 assignments used, quality = 0.87: HB2 LEU 87 + H LYS 86 OK 87 97 90 100 4.9-6.5 3.1/8870=85, 4.0/6988=82...(10) HG3 ARG 109 - H LYS 86 far 0 68 0 - 8.0-10.0 Violated in 2 structures by 0.09 A. Peak 11673 from nnoeabs.peaks (1.84, 8.12, 116.88 ppm; 4.32 A): 1 out of 3 assignments used, quality = 0.78: HB3 LYS 85 + H LEU 87 OK 78 87 90 100 3.7-5.1 1.8/6996=88, 4.6/6988=54...(10) HB3 LYS 76 - H LEU 87 far 0 93 0 - 6.6-6.8 HB VAL 80 - H LEU 87 far 0 68 0 - 9.7-10.5 Violated in 2 structures by 0.07 A. Peak 11674 from nnoeabs.peaks (1.39, 7.54, 118.45 ppm; 4.27 A): 0 out of 5 assignments used, quality = 0.00: HB VAL 82 - H TRP 88 far 0 89 0 - 5.1-6.1 HG3 LYS 93 - H LEU 95 far 0 39 0 - 6.1-6.6 HG2 LYS 86 - H TRP 88 far 0 100 0 - 6.2-6.7 HB2 LEU 69 - H LEU 95 far 0 67 0 - 7.1-7.7 HB2 ARG 109 - H TRP 88 far 0 99 0 - 7.5-9.4 Violated in 20 structures by 0.75 A. Peak 11675 from nnoeabs.peaks (1.13, 7.54, 118.45 ppm; 3.84 A): 1 out of 4 assignments used, quality = 0.94: QB ALA 105 + H TRP 88 OK 94 99 100 95 3.5-3.9 9211/7016=54...(9) QG2 THR 92 - H LEU 95 far 0 35 0 - 5.1-5.2 QG2 THR 92 - H TRP 88 far 0 63 0 - 6.0-6.3 HG LEU 64 - H LEU 95 far 0 61 0 - 8.8-9.2 Violated in 2 structures by 0.01 A. Peak 11676 from nnoeabs.peaks (3.86, 8.31, 113.66 ppm; 6.44 A): 1 out of 2 assignments used, quality = 0.65: HB2 SER 100 + H THR 99 OK 65 68 100 96 4.9-6.4 10119/3300=88...(3) HA ALA 104 - H THR 99 far 0 89 0 - 7.1-8.8 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 4.5-4.8 8977/2184=88...(14) QD2 LEU 42 - H THR 74 far 0 89 0 - 9.2-10.0 Violated in 0 structures by 0.00 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 4.8-4.9 6778/6790=93...(14) 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 2 assignments used, quality = 0.00: HG LEU 72 - H GLU 75 far 0 83 0 - 6.7-6.9 HB2 GLU 81 - H GLU 75 far 0 68 0 - 8.3-8.7 Violated in 20 structures by 1.63 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 2.5-5.2 9828/2.9=78, 9804/2.9=73...(12) QD TYR 117 - HE ARG 49 poor 15 60 25 - 4.7-9.4 Violated in 4 structures by 0.01 A. Peak 11683 from nnoeabs.peaks (4.28, 7.49, 83.51 ppm; 5.67 A increased from 5.04 A): 2 out of 3 assignments used, quality = 0.97: * HA ARG 49 + HE ARG 49 OK 94 99 95 100 4.1-6.3 1243/3.9=86, 1244/2.9=84...(8) HA PRO 118 + HE ARG 49 OK 54 100 55 98 5.1-7.7 ~11511=61, ~10984=55...(10) HA2 GLY 50 - HE ARG 49 far 0 89 0 - 6.4-9.2 Violated in 0 structures by 0.00 A. Peak 11684 from nnoeabs.peaks (4.61, 7.49, 83.51 ppm; 5.56 A): 0 out of 0 assignments used, quality = 0.00: 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 2.3-2.8 2.9=100 HA TYR 119 - HE ARG 49 far 0 100 0 - 5.3-8.2 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 4 assignments used, quality = 0.94: 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 64 100 65 98 3.1-5.8 ~10983=47, ~11511=40...(16) HG2 GLU 122 - HE ARG 49 far 0 95 0 - 5.1-10.7 HB2 PRO 129 - HE ARG 49 far 0 93 0 - 9.8-12.7 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 2.2-5.0 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 2.4-4.7 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 = 0.87: HA LEU 87 + H GLU 90 OK 87 99 100 89 3.4-4.0 2775/8954=44...(8) Violated in 0 structures by 0.00 A. Peak 11692 from nnoeabs.peaks (4.22, 8.08, 116.13 ppm; 3.36 A): 1 out of 2 assignments used, quality = 0.98: HA LYS 93 + H ASN 96 OK 98 100 100 98 3.0-3.4 10090=71, 9085/7130=50...(16) HB THR 92 - H ASN 96 far 0 65 0 - 4.7-5.2 Violated in 1 structures by 0.00 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 far 0 76 0 - 6.6-7.4 Violated in 20 structures by 1.69 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 4.8-4.8 4.7=100 HD3 PRO 57 + H ILE 56 OK 65 65 100 100 4.7-4.8 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 1 assignment used, quality = 1.00: H LYS 61 + H MET 59 OK 100 100 100 100 4.5-5.2 8295/1568=100...(9) 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 2 assignments used, quality = 1.00: H LEU 64 + H MET 59 OK 100 100 100 100 2.7-3.8 11448/1552=97...(12) H THR 99 - H MET 59 far 0 76 0 - 9.6-12.5 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 4.3-4.5 4.1/6732=77...(14) H ILE 91 - H LEU 72 far 0 81 0 - 7.3-7.9 H LEU 95 - H LEU 72 far 0 60 0 - 7.3-7.8 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 = 0.93: HA LYS 86 + H TRP 88 OK 80 90 100 89 2.9-3.3 3.6/7008=54, 2670=26...(10) HA3 GLY 94 + H LEU 95 OK 65 65 100 100 3.0-3.1 3.5=100 HA PHE 106 - H TRP 88 far 0 97 0 - 8.0-8.8 HA LEU 29 - H LEU 95 far 0 65 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 11699 from nnoeabs.peaks (1.93, 7.53, 120.51 ppm; 6.23 A increased from 4.98 A): 2 out of 6 assignments used, quality = 1.00: HB2 ARG 89 + H ILE 91 OK 99 99 100 100 4.7-6.0 2866/7048=97...(9) HB3 ARG 89 + H ILE 91 OK 65 65 100 100 5.7-6.0 4.4/7048=95, 3.0/7047=93...(9) QE MET 68 - H ILE 91 far 0 83 0 - 7.5-7.7 HB2 LYS 86 - H ILE 91 far 0 97 0 - 8.4-9.8 HB3 LEU 69 - H ILE 91 far 0 78 0 - 9.0-9.4 HG13 ILE 83 - H ILE 91 far 0 95 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 11711 from nnoeabs.peaks (2.00, 7.19, 118.11 ppm; 3.96 A): 0 out of 2 assignments used, quality = 0.00: HB2 GLU 37 - H LYS 36 far 0 96 0 - 4.4-5.0 HB3 GLU 37 - H LYS 36 far 0 98 0 - 5.9-6.3 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 2 assignments used, quality = 0.86: HB3 PRO 52 + H VAL 53 OK 71 71 100 100 2.1-3.4 3.9=100 HG2 PRO 52 + H VAL 53 OK 52 68 100 76 4.0-5.6 ~9845=62, 1365/3.0=13...(4) 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 3.2-3.4 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 2.5-3.0 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; 3.11 A increased from 2.92 A): 1 out of 1 assignment used, quality = 1.00: * HA HIS 10 + HB2 HIS 10 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 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 = 0.94: * HA HIS 10 + HB3 HIS 10 OK 94 100 100 94 2.4-3.0 3.0=91, 9757/4.0=23 Violated in 3 structures by 0.00 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 2.3-3.0 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): 1 out of 3 assignments used, quality = 1.00: * HB3 MET 11 + HA MET 11 OK 100 100 100 100 2.6-2.9 3.0=100 HG2 PRO 12 - HA MET 11 far 0 90 0 - 4.2-4.6 HB2 LYS 61 - HA MET 11 far 0 99 0 - 6.5-9.9 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 1 assignment used, quality = 1.00: * HG2 MET 11 + HA MET 11 OK 100 100 100 100 2.0-3.6 3.9=100 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 1 assignment used, quality = 1.00: * HG3 MET 11 + HA MET 11 OK 100 100 100 100 2.9-4.0 36=98, 1.8/30=73...(14) Violated in 2 structures by 0.02 A. Peak 17 from aliabs.peaks (2.00, 4.67, 52.83 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * QE MET 11 + HA MET 11 OK 100 100 100 100 3.1-3.9 42=100, 43/3.0=74...(13) Violated in 1 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 2.3-3.0 3.0=100 HA ASP 16 - HB2 LYS 24 far 0 55 0 - 9.4-18.7 HA ASP 16 - HB2 MET 11 far 0 85 0 - 9.8-14.8 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 3 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 - 3.8-5.5 HB2 LYS 61 - HB2 MET 11 far 0 99 0 - 3.9-7.8 Violated in 0 structures by 0.00 A. Peak 21 from aliabs.peaks (2.44, 1.82, 32.13 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * HG2 MET 11 + HB2 MET 11 OK 100 100 100 100 2.6-3.0 3.0=100 HG3 GLU 28 - HB2 LYS 24 far 0 61 0 - 4.2-5.6 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 3 assignments used, quality = 1.00: * HG3 MET 11 + HB2 MET 11 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 GLN 25 - HB2 LYS 24 far 0 73 0 - 7.2-8.6 HG3 GLN 25 - HB2 LYS 24 far 0 38 0 - 7.4-8.5 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 2 assignments used, quality = 1.00: * QE MET 11 + HB2 MET 11 OK 100 100 100 100 1.8-2.6 43=100, 35/3.0=53...(15) HB VAL 63 - HB2 LYS 24 far 0 69 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 24 from aliabs.peaks (4.67, 1.96, 32.13 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 11 + HB3 MET 11 OK 100 100 100 100 2.6-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 25 from aliabs.peaks (1.82, 1.96, 32.13 ppm; 2.70 A): 1 out of 5 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 poor 16 65 25 - 3.0-3.2 HD2 LYS 34 - HB2 LYS 34 far 0 52 0 - 3.9-4.0 HD3 LYS 36 - HB2 LYS 34 far 0 77 0 - 5.7-6.9 HB2 LYS 93 - HB3 PRO 98 far 0 49 0 - 9.8-11.4 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 3 assignments used, quality = 1.00: * HG2 MET 11 + HB3 MET 11 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 PRO 33 - HB2 LYS 34 far 0 77 0 - 5.9-6.2 HG2 MET 68 - HB2 LYS 34 far 0 74 0 - 9.3-10.2 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 5 assignments used, quality = 1.00: * HG3 MET 11 + HB3 MET 11 OK 100 100 100 100 2.2-2.4 3.0=100 HB2 PRO 98 + HB3 PRO 98 OK 49 49 100 100 1.8-1.8 1.8=100 HG3 GLU 37 - HB2 LYS 34 far 0 73 0 - 4.5-7.8 HG2 MET 59 - HB3 PRO 98 far 0 51 0 - 7.3-11.1 HG3 MET 59 - HB3 PRO 98 far 0 44 0 - 7.5-10.6 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 4 assignments used, quality = 1.00: * QE MET 11 + HB3 MET 11 OK 100 100 100 100 3.2-3.8 43/1.8=96, 4.2=85...(13) HB3 GLU 37 - HB2 LYS 34 far 0 40 0 - 5.5-6.7 QE MET 59 - HB3 PRO 98 far 0 73 0 - 7.9-8.8 QE MET 11 - HB3 PRO 98 far 0 82 0 - 9.2-11.4 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 2.0-3.6 3.9=100 HA ASP 16 - HG2 MET 11 far 0 85 0 - 9.8-16.1 Violated in 0 structures by 0.00 A. Peak 31 from aliabs.peaks (1.82, 2.44, 31.69 ppm; 3.29 A): 2 out of 7 assignments used, quality = 1.00: * HB2 MET 11 + HG2 MET 11 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 MET 68 + HG2 MET 68 OK 90 90 100 100 2.4-2.4 2.9=100 HD3 LYS 36 - HB3 PRO 33 far 0 97 0 - 3.8-5.0 HD2 LYS 34 - HB3 PRO 33 far 0 71 0 - 4.8-4.9 HD3 LYS 34 - HB3 PRO 33 far 0 85 0 - 5.8-6.3 HB3 LEU 72 - HG2 MET 68 far 0 89 0 - 6.9-7.3 HB2 LYS 93 - HG2 MET 68 far 0 58 0 - 9.9-10.7 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 5 assignments used, quality = 1.00: * HB3 MET 11 + HG2 MET 11 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 PRO 12 + HG2 MET 11 OK 32 90 35 100 4.0-4.4 11051=54, 2.3/8014=48...(21) HB2 LYS 61 - HG2 MET 11 far 0 99 0 - 4.4-8.9 HB2 LYS 34 - HB3 PRO 33 far 0 98 0 - 5.9-6.2 HB2 LYS 34 - HG2 MET 68 far 0 92 0 - 9.3-10.2 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 4 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 - 4.1-7.1 HG3 GLN 25 - HG2 MET 68 far 0 53 0 - 6.9-8.2 HG2 GLN 25 - HG2 MET 68 far 0 92 0 - 8.3-9.8 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 3 assignments used, quality = 1.00: * QE MET 11 + HG2 MET 11 OK 100 100 100 100 2.3-3.4 3.3=100 HB3 GLU 37 - HB3 PRO 33 far 0 56 0 - 6.7-7.9 QE MET 59 - HG2 MET 68 far 0 84 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 1 assignment used, quality = 1.00: * HA MET 11 + HG3 MET 11 OK 100 100 100 100 2.9-4.0 16=100, 30/1.8=74...(14) Violated in 2 structures by 0.02 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 2.5-3.0 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 3 assignments used, quality = 1.00: * HB3 MET 11 + HG3 MET 11 OK 100 100 100 100 2.2-2.4 3.0=100 HB2 LYS 61 - HG3 MET 11 far 0 99 0 - 4.6-9.7 HG2 PRO 12 - HG3 MET 11 far 0 90 0 - 5.5-5.9 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 1 assignment used, quality = 1.00: * HG2 MET 11 + HG3 MET 11 OK 100 100 100 100 1.8-1.8 1.8=100 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 1 assignment used, quality = 1.00: * QE MET 11 + HG3 MET 11 OK 100 100 100 100 2.6-3.4 3.3=100 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 3 assignments used, quality = 1.00: * HA MET 11 + QE MET 11 OK 100 100 100 100 3.1-3.9 17=90, 3.0/43=70...(13) HA GLN 111 - QE MET 59 far 0 52 0 - 6.7-7.6 HA ASP 16 - QE MET 11 far 0 85 0 - 7.4-11.6 Violated in 1 structures by 0.01 A. Peak 43 from aliabs.peaks (1.82, 2.00, 16.84 ppm; 2.90 A): 1 out of 5 assignments used, quality = 0.99: * HB2 MET 11 + QE MET 11 OK 99 100 100 99 1.8-2.6 23=76, 3.0/35=43...(15) HG2 PRO 57 - QE MET 59 far 0 49 0 - 5.8-6.8 HB3 MET 68 - QE MET 59 far 0 60 0 - 8.1-10.0 HB3 LEU 72 - QE MET 59 far 0 58 0 - 8.9-10.7 HB2 LYS 93 - QE MET 59 far 0 35 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 44 from aliabs.peaks (1.96, 2.00, 16.84 ppm; 3.94 A): 3 out of 7 assignments used, quality = 1.00: * HB3 MET 11 + QE MET 11 OK 100 100 100 100 3.2-3.8 29=100, 1.8/43=96...(13) HG2 PRO 12 + QE MET 11 OK 90 90 100 100 2.1-4.0 2.3/8017=69, 2.3/8016=65...(17) HB2 LYS 61 + QE MET 11 OK 44 99 60 74 2.1-4.9 8005/10590=45...(6) HB3 PRO 98 - QE MET 59 far 0 54 0 - 7.9-8.8 HB ILE 56 - QE MET 59 far 0 38 0 - 9.0-10.6 HB2 LYS 61 - QE MET 59 far 0 59 0 - 9.0-10.5 HB3 PRO 98 - QE MET 11 far 0 95 0 - 9.2-11.4 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 2 assignments used, quality = 1.00: * HG2 MET 11 + QE MET 11 OK 100 100 100 100 2.3-3.4 3.3=100 HG2 MET 68 - QE MET 59 far 0 58 0 - 9.9-11.7 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 9 assignments used, quality = 1.00: * HG3 MET 11 + QE MET 11 OK 100 100 100 100 2.6-3.4 3.3=81, 1.8/35=70...(12) HG2 MET 59 + QE MET 59 OK 34 36 100 93 2.0-3.4 3.4=79, 3.0/1607=31...(12) HG3 MET 59 + QE MET 59 OK 29 32 100 92 2.0-3.4 3.4=79, 3.0/1607=31...(12) HB2 PRO 98 - QE MET 59 far 0 35 0 - 7.3-8.2 HG2 GLN 25 - QE MET 11 far 0 100 0 - 8.7-12.7 HG2 MET 59 - QE MET 11 far 0 71 0 - 9.1-13.2 HG3 MET 59 - QE MET 11 far 0 63 0 - 9.4-13.1 HG2 GLN 25 - QE MET 59 far 0 61 0 - 9.9-11.4 HG3 GLN 25 - QE MET 59 far 0 32 0 - 9.9-11.5 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 1 assignment used, quality = 1.00: * HA MET 11 + HD2 PRO 12 OK 100 100 100 100 2.0-2.5 49=100, 51/1.8=80...(10) 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 2.0-2.5 48=100, 1.8/51=86...(10) HA LYS 61 - HA MET 11 far 0 76 0 - 8.7-10.9 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 1 assignment used, quality = 1.00: * HA MET 11 + HD3 PRO 12 OK 100 100 100 100 2.3-2.4 51=100, 48/1.8=67...(12) 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 = 0.99: * HD3 PRO 12 + HA MET 11 OK 99 100 100 99 2.3-2.4 50=90, 1.8/48=63...(12) 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 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 aliabs.peaks (1.76, 3.58, 50.34 ppm; 4.14 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 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 0 78 0 - 8.4-14.5 HG3 GLN 62 - HD2 PRO 12 far 0 81 0 - 9.2-14.9 Violated in 0 structures by 0.00 A. Peak 55 from aliabs.peaks (1.95, 3.58, 50.34 ppm; 3.37 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 12 + HD2 PRO 12 OK 100 100 100 100 2.3-2.3 2.3=100 HG3 PRO 12 + HD2 PRO 12 OK 71 71 100 100 2.7-2.7 2.3=100 HB3 MET 11 - HD2 PRO 12 far 9 90 10 - 3.4-4.2 HB2 LYS 61 - HD2 PRO 12 far 0 98 0 - 6.0-7.9 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 3 assignments used, quality = 1.00: * HG3 PRO 12 + HD2 PRO 12 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 12 + HD2 PRO 12 OK 71 71 100 100 2.3-2.3 2.3=100 HB2 GLN 62 - HD2 PRO 12 far 0 68 0 - 6.5-12.8 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 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 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 2 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 - 9.6-15.6 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 4 assignments used, quality = 1.00: * HG2 PRO 12 + HD3 PRO 12 OK 100 100 100 100 3.0-3.0 2.3=100 HG3 PRO 12 + HD3 PRO 12 OK 71 71 100 100 2.3-2.3 2.3=100 HB3 MET 11 - HD3 PRO 12 far 0 90 0 - 4.4-5.0 HB2 LYS 61 - HD3 PRO 12 far 0 98 0 - 6.9-9.3 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 4 assignments used, quality = 1.00: * HG3 PRO 12 + HD3 PRO 12 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 12 + HD3 PRO 12 OK 71 71 100 100 3.0-3.0 2.3=100 HB2 GLN 62 - HD3 PRO 12 far 0 68 0 - 7.7-13.8 HB3 LYS 24 - HD3 PRO 12 far 0 71 0 - 9.9-21.3 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 - 8.8-11.0 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 2 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 - 8.7-11.8 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 - 9.6-13.9 HG3 GLN 62 - HA PRO 12 far 0 81 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 71 from aliabs.peaks (1.95, 4.33, 63.02 ppm; 4.05 A increased from 3.81 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 12 + HA PRO 12 OK 100 100 100 100 3.9-3.9 3.8=100 HG3 PRO 12 + HA PRO 12 OK 71 71 100 100 4.0-4.0 3.8=100 HB2 LYS 61 - HA PRO 12 far 0 98 0 - 5.5-8.9 HB3 MET 11 - HA PRO 12 far 0 90 0 - 5.9-6.1 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 3 assignments used, quality = 1.00: * HG3 PRO 12 + HA PRO 12 OK 100 100 100 100 4.0-4.0 3.8=100 HG2 PRO 12 + HA PRO 12 OK 71 71 100 100 3.9-3.9 3.8=100 HB2 GLN 62 - HA PRO 12 far 0 68 0 - 7.4-12.3 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 0 76 0 - 6.7-9.1 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 - 9.4-12.9 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 0 78 0 - 8.7-14.3 HG3 GLN 62 - HB2 PRO 12 far 0 81 0 - 8.7-14.7 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 4 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 2.3-2.7 2.3=100 HB2 LYS 61 - HB2 PRO 12 far 0 98 0 - 5.6-8.9 HB3 MET 11 - HB2 PRO 12 far 0 90 0 - 6.9-7.4 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 4 assignments used, quality = 1.00: * HG3 PRO 12 + HB2 PRO 12 OK 100 100 100 100 2.3-2.7 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 0 68 0 - 6.4-12.8 HB3 LYS 24 - HB2 PRO 12 far 0 71 0 - 8.6-17.6 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 - 6.9-10.0 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 - 9.9-13.4 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 2 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 - 8.1-13.4 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 4 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 2.3-2.7 2.3=100 HB2 LYS 61 - HB3 PRO 12 far 0 98 0 - 3.9-9.0 HB3 MET 11 - HB3 PRO 12 far 0 90 0 - 6.8-7.5 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 4 assignments used, quality = 1.00: * HG3 PRO 12 + HB3 PRO 12 OK 100 100 100 100 2.3-2.7 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 - 4.8-13.2 HB3 LYS 24 - HB3 PRO 12 far 0 71 0 - 9.3-18.9 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 4 76 5 - 5.2-10.5 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; 4.01 A increased from 3.77 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 12 + HG2 PRO 12 OK 100 100 100 100 3.9-3.9 3.8=100 HB THR 51 - HG2 PRO 52 far 0 57 0 - 6.6-7.0 HA TYR 70 - HG13 ILE 83 far 0 27 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 93 from aliabs.peaks (1.76, 1.95, 27.30 ppm; 3.04 A): 2 out of 6 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 2.5-2.7 3.0=100 HB2 GLU 81 - HG13 ILE 83 far 0 22 0 - 7.0-7.5 HB2 ARG 49 - HG2 PRO 52 far 0 75 0 - 8.0-9.6 HB3 ARG 55 - HG2 PRO 52 far 0 62 0 - 8.5-12.3 HB ILE 58 - HG2 PRO 12 far 0 65 0 - 9.6-12.9 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 - 6.7-13.1 HG3 GLN 62 - HG2 PRO 12 far 0 81 0 - 7.2-13.5 HG2 MET 113 - HG13 ILE 83 far 0 27 0 - 8.3-9.4 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 2 assignments used, quality = 1.00: * HD2 PRO 12 + HG2 PRO 12 OK 100 100 100 100 2.3-2.3 2.3=100 HA LYS 61 - HG2 PRO 12 far 0 76 0 - 6.0-9.2 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 1 assignment used, quality = 1.00: * HD3 PRO 12 + HG2 PRO 12 OK 100 100 100 100 3.0-3.0 2.3=100 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 3 assignments used, quality = 1.00: * HA PRO 12 + HG3 PRO 12 OK 100 100 100 100 4.0-4.0 3.8=100 HB THR 51 - HG2 PRO 52 far 0 45 0 - 6.6-7.0 HA TYR 70 - HG13 ILE 83 far 0 51 0 - 9.8-10.3 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 5 assignments used, quality = 1.00: * HB2 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HB ILE 83 + HG13 ILE 83 OK 52 52 100 100 2.5-2.7 3.0=100 HB2 GLU 81 - HG13 ILE 83 far 0 42 0 - 7.0-7.5 HB2 ARG 49 - HG2 PRO 52 far 0 61 0 - 8.0-9.6 HB3 ARG 55 - HG2 PRO 52 far 0 49 0 - 8.5-12.3 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 5 assignments used, quality = 1.00: * HB3 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 GLN 62 - HG3 PRO 12 far 0 78 0 - 8.0-14.7 HG3 GLN 62 - HG3 PRO 12 far 0 81 0 - 8.3-15.1 HG2 MET 113 - HG13 ILE 83 far 0 52 0 - 8.3-9.4 HB2 GLU 28 - HG3 PRO 12 far 0 95 0 - 9.9-19.3 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 2 assignments used, quality = 1.00: * HD2 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.7-2.7 2.3=100 HA LYS 61 - HG3 PRO 12 far 0 76 0 - 6.9-10.8 Violated in 0 structures by 0.00 A. Peak 106 from aliabs.peaks (3.64, 1.92, 27.30 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 12 + HG3 PRO 12 OK 100 100 100 100 2.3-2.3 2.3=100 HA ARG 109 - HG13 ILE 83 far 0 31 0 - 4.4-4.7 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 2 assignments used, quality = 1.00: * HB3 ASP 13 + HA ASP 13 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ASP 16 - HA ASP 13 far 0 78 0 - 5.3-11.6 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 0 98 0 - 4.8-6.3 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 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 4 78 5 - 3.1-13.4 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 2.4-3.0 3.0=100 HA HIS 14 - HB3 ASP 13 far 0 98 0 - 4.6-6.2 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; 2.66 A increased from 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 14 + HA HIS 14 OK 100 100 100 100 2.4-2.7 130=100, 133/127=30...(5) Violated in 1 structures by 0.00 A. Peak 126 from aliabs.peaks (2.92, 4.52, 55.94 ppm; 3.13 A increased from 2.78 A): 1 out of 3 assignments used, quality = 1.00: * HB3 HIS 14 + HA HIS 14 OK 100 100 100 100 3.0-3.0 3.0=100 HE2 LYS 61 - HA HIS 14 far 0 99 0 - 4.9-11.2 HE3 LYS 61 - HA HIS 14 far 0 97 0 - 5.8-10.8 Violated in 0 structures by 0.00 A. Peak 127 from aliabs.peaks (6.87, 4.52, 55.94 ppm; 3.58 A increased from 3.18 A): 1 out of 2 assignments used, quality = 0.97: * HD2 HIS 14 + HA HIS 14 OK 97 100 100 97 3.0-3.6 5501=87, 133/125=73 HZ PHE 23 - HA HIS 14 far 0 100 0 - 6.3-10.9 Violated in 0 structures by 0.00 A. Peak 130 from aliabs.peaks (4.52, 2.98, 30.44 ppm; 2.66 A increased from 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HA HIS 14 + HB2 HIS 14 OK 100 100 100 100 2.4-2.7 125=100, 127/133=30...(5) HA ASP 13 - HB2 HIS 14 far 0 98 0 - 4.3-6.6 Violated in 1 structures by 0.00 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 - 3.4-12.3 HE3 LYS 61 - HB2 HIS 14 far 0 97 0 - 4.2-12.0 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 = 0.85: * HD2 HIS 14 + HB2 HIS 14 OK 85 100 100 85 2.7-2.9 133=74, 127/125=40 HZ PHE 23 - HB2 HIS 14 far 0 100 0 - 4.7-12.6 Violated in 0 structures by 0.00 A. Peak 136 from aliabs.peaks (4.52, 2.92, 30.44 ppm; 3.08 A increased from 2.59 A): 1 out of 2 assignments used, quality = 1.00: * HA HIS 14 + HB3 HIS 14 OK 100 100 100 100 3.0-3.0 3.0=100 HA ASP 13 - HB3 HIS 14 far 0 98 0 - 4.0-6.2 Violated in 0 structures by 0.00 A. Peak 137 from aliabs.peaks (2.98, 2.92, 30.44 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 14 + HB3 HIS 14 OK 100 100 100 100 1.8-1.8 1.8=100 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; 4.03 A increased from 3.23 A): 1 out of 2 assignments used, quality = 1.00: * HD2 HIS 14 + HB3 HIS 14 OK 100 100 100 100 3.8-3.9 4.0=100 HZ PHE 23 - HB3 HIS 14 far 0 100 0 - 5.8-11.2 Violated in 0 structures by 0.00 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 2.4-3.0 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 HE3 LYS 76 - HA LEU 87 far 0 50 0 - 4.0-7.1 HE2 LYS 76 - HA LEU 87 far 0 57 0 - 4.6-7.2 HB3 ASP 13 - HA ASP 16 far 0 78 0 - 4.6-12.0 HB2 ASN 84 - HA LEU 87 far 0 49 0 - 8.6-9.5 HB2 ASN 54 - HA ASP 16 far 0 100 0 - 9.1-15.7 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 2.4-3.0 3.0=100 HA GLN 62 - HB2 ASP 16 far 0 89 0 - 7.0-12.9 HA MET 11 - HB2 ASP 16 far 0 85 0 - 9.0-15.5 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 - 3.6-12.2 HB2 ASN 54 - HB2 ASP 16 far 0 100 0 - 9.1-18.0 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 ASN 139 - HB3 ASP 137 far 0 49 0 - 7.3-7.6 HA GLN 62 - HB3 ASP 16 far 0 89 0 - 7.6-13.8 HA MET 11 - HB3 ASP 16 far 0 85 0 - 9.3-16.6 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 2.3-2.6 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 3 assignments used, quality = 1.00: * HB2 GLN 25 + HA GLN 25 OK 100 100 100 100 2.5-3.0 2.9=100 HG LEU 29 - HA GLN 25 far 0 83 0 - 4.8-5.3 HG2 GLU 75 - HA GLU 90 far 0 32 0 - 7.8-9.1 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 3 assignments used, quality = 1.00: * HB3 GLN 25 + HA GLN 25 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 LEU 26 - HA GLN 25 far 0 85 0 - 5.6-5.8 HB2 GLU 75 - HA GLU 90 far 0 27 0 - 9.7-10.9 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 3.6-3.7 3.9=100 HG3 GLN 25 + HA GLN 25 OK 60 60 100 100 2.3-3.3 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 2.3-3.3 3.9=100 HG2 GLN 25 + HA GLN 25 OK 60 60 100 100 3.6-3.7 3.9=100 HB ILE 91 - HA GLU 90 far 0 56 0 - 5.9-6.1 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 3 assignments used, quality = 1.00: * HE21 GLN 25 + HA GLN 25 OK 100 100 100 100 2.6-4.9 5.5=100 HH2 TRP 17 - HA GLN 25 far 5 100 5 - 7.0-18.6 QE PHE 43 - HA GLN 25 far 0 93 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 203 from aliabs.peaks (4.06, 2.18, 28.45 ppm; 4.81 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 25 + HB2 GLN 25 OK 100 100 100 100 2.5-3.0 2.9=100 HA LEU 26 + HB2 GLN 25 OK 29 100 30 98 3.9-5.6 9775/2.9=44, 211/1.8=35...(21) HA LYS 24 - HB2 GLN 25 far 0 100 0 - 5.6-5.8 HA GLU 81 - HB3 LYS 86 far 0 52 0 - 9.4-10.3 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): 1 out of 3 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 85 0 - 4.3-6.1 HB3 GLU 142 - HB3 LYS 86 far 0 91 0 - 7.8-9.8 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 3 assignments used, quality = 1.00: * HG2 GLN 25 + HB2 GLN 25 OK 100 100 100 100 2.3-2.8 2.9=100 HG3 GLN 25 + HB2 GLN 25 OK 60 60 100 100 2.3-3.0 2.9=100 HG3 MET 59 - HB2 GLN 25 far 0 60 0 - 9.8-13.7 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 4 assignments used, quality = 1.00: * HG3 GLN 25 + HB2 GLN 25 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 GLN 25 + HB2 GLN 25 OK 60 60 100 100 2.3-2.8 2.9=100 HB ILE 91 - HB3 LYS 86 far 0 91 0 - 9.1-11.3 HG3 MET 59 - HB2 GLN 25 far 0 100 0 - 9.8-13.7 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 2.4-3.0 2.9=100 HA LEU 26 + HB3 GLN 25 OK 67 100 70 96 4.0-5.6 9775/2.9=39, 2.9/6075=35...(21) HA LYS 24 - HB3 GLN 25 far 0 100 0 - 5.5-5.9 HA VAL 53 - HG2 PRO 118 far 0 48 0 - 9.3-10.8 HA LYS 123 - HG2 PRO 118 far 0 41 0 - 9.9-10.4 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 12 59 20 - 2.9-6.9 HG LEU 29 - HB3 GLN 25 far 0 83 0 - 5.0-6.6 HB2 MET 113 - HG2 PRO 118 far 0 62 0 - 9.5-9.8 HG2 PRO 129 - HG2 PRO 118 far 0 73 0 - 9.7-10.8 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 6 assignments used, quality = 1.00: * HG2 GLN 25 + HB3 GLN 25 OK 100 100 100 100 2.2-2.6 2.9=100 HG3 GLN 25 + HB3 GLN 25 OK 60 60 100 100 2.3-3.0 2.9=100 HG2 MET 46 - HG2 PRO 118 far 0 39 0 - 5.9-6.6 HE2 LYS 123 - HG2 PRO 118 far 0 50 0 - 7.4-8.8 HG2 MET 59 - HB3 GLN 25 far 0 68 0 - 9.5-13.3 HB2 GLN 47 - HG2 PRO 118 far 0 63 0 - 9.5-11.2 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 7 assignments used, quality = 1.00: * HG3 GLN 25 + HB3 GLN 25 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 PRO 118 + HG2 PRO 118 OK 63 63 100 100 3.0-3.0 2.3=100 HG2 GLN 25 + HB3 GLN 25 OK 60 60 100 100 2.2-2.6 2.9=100 QE MET 46 + HG2 PRO 118 OK 29 52 85 65 4.5-5.2 3974/1.8=26...(8) HG2 MET 46 - HG2 PRO 118 far 0 73 0 - 5.9-6.6 HG2 MET 59 - HB3 GLN 25 far 0 100 0 - 9.5-13.3 HG3 GLN 47 - HG2 PRO 118 far 0 46 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 219 from aliabs.peaks (4.06, 2.37, 33.42 ppm; 4.12 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 25 + HG2 GLN 25 OK 100 100 100 100 3.6-3.7 3.9=100 HA LEU 26 - HG2 GLN 25 far 0 100 0 - 4.5-5.7 HA LYS 24 - HG2 GLN 25 far 0 100 0 - 7.6-7.8 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 2 assignments used, quality = 1.00: * HB2 GLN 25 + HG2 GLN 25 OK 100 100 100 100 2.3-2.8 2.9=100 HG LEU 29 - HG2 GLN 25 far 0 83 0 - 5.3-6.5 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 2.2-2.6 2.9=100 HB2 LEU 26 - HG2 GLN 25 far 0 85 0 - 6.0-7.0 HB3 LYS 61 - HG2 GLN 25 far 0 90 0 - 9.5-12.1 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 2.3-3.3 3.9=100 HA LEU 26 + HG3 GLN 25 OK 99 100 100 99 3.4-4.6 9775=58, 10851/8066=50...(24) HA LYS 24 - HG3 GLN 25 far 0 100 0 - 7.0-7.4 HA LEU 132 - HG3 GLN 133 far 0 38 0 - 7.1-7.2 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 3 assignments used, quality = 1.00: * HB2 GLN 25 + HG3 GLN 25 OK 100 100 100 100 2.3-3.0 2.9=100 HG LEU 29 + HG3 GLN 25 OK 83 83 100 100 4.1-4.9 2.1/10844=85, ~10936=83...(22) HB2 MET 113 - HG3 GLN 133 far 0 45 0 - 9.1-11.2 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 4 assignments used, quality = 1.00: * HB3 GLN 25 + HG3 GLN 25 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 LEU 26 + HG3 GLN 25 OK 84 85 100 99 5.2-6.3 3.0/9775=59, 3.9/6077=30...(21) HB2 PRO 129 - HG3 GLN 133 far 0 47 0 - 8.4-9.5 HB2 GLU 131 - HG3 GLN 133 far 0 46 0 - 8.8-9.7 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 3.0-3.0 3.0=100 HA ARG 35 + HA LYS 34 OK 78 79 100 98 4.7-4.8 6215/10889=50...(11) HG2 PRO 33 + HA LYS 34 OK 69 69 100 100 4.4-4.7 6160/3.0=79...(15) HB3 GLN 25 + HA LEU 26 OK 58 85 70 97 4.0-5.6 2.9/9775=41, 211=31...(21) HB2 GLU 131 + HA LEU 132 OK 46 55 85 99 4.8-4.9 7661/2.8=75...(11) HG3 PRO 33 - HA LYS 34 far 0 83 0 - 6.0-6.2 HB3 LYS 36 - HA LYS 34 far 0 65 0 - 6.6-7.3 HA ARG 35 - HA LEU 26 far 0 97 0 - 7.2-8.3 HB2 PRO 129 - HA LEU 132 far 0 54 0 - 7.8-7.9 HB3 LYS 36 - HA LEU 26 far 0 83 0 - 8.9-9.6 HB3 GLN 62 - HA LEU 26 far 0 83 0 - 9.0-10.7 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 7 assignments used, quality = 1.00: * HB3 LEU 26 + HA LEU 26 OK 100 100 100 100 2.5-2.7 3.0=100 HG3 LYS 34 + HA LYS 34 OK 69 69 100 100 3.9-3.9 4.0=100 HG13 ILE 136 - HA LEU 132 far 0 40 0 - 6.3-6.5 HD2 LYS 24 - HA LEU 26 far 0 87 0 - 7.1-9.9 HB2 LEU 95 - HA LEU 26 far 0 85 0 - 7.6-8.2 HB3 LEU 64 - HA LEU 26 far 0 87 0 - 8.0-9.1 HB2 MET 68 - HA LEU 26 far 0 71 0 - 8.8-9.4 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 5 assignments used, quality = 1.00: * HG LEU 26 + HA LEU 26 OK 100 100 100 100 3.2-3.6 4.3=100 HG13 ILE 136 - HA LEU 132 far 0 36 0 - 6.3-6.5 HB2 LEU 95 - HA LEU 26 far 0 73 0 - 7.6-8.2 HB2 MET 68 - HA LEU 26 far 0 87 0 - 8.8-9.4 HB3 LEU 95 - HA LEU 26 far 0 95 0 - 9.1-9.6 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 2.9-3.7 4.0=100 HG12 ILE 56 - HA LEU 26 far 0 97 0 - 6.7-8.6 HG13 ILE 56 - HA LEU 26 far 0 100 0 - 7.6-8.4 QD1 LEU 69 - HA LEU 26 far 0 89 0 - 8.6-9.3 QG2 THR 18 - HA LEU 26 far 0 95 0 - 8.8-18.4 QD1 LEU 26 - HA LYS 34 far 0 86 0 - 9.9-11.2 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 3 assignments used, quality = 1.00: * QD2 LEU 26 + HA LEU 26 OK 100 100 100 100 1.8-1.9 3.8=100 HG2 ARG 35 - HA LEU 26 far 0 60 0 - 4.7-6.2 HG2 ARG 35 - HA LYS 34 far 0 45 0 - 6.2-7.2 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 3.0-3.0 3.0=100 HA GLN 25 + HB2 LEU 26 OK 99 100 100 99 5.6-5.8 202/4.6=43, 3.6/6081=42...(21) HA LYS 24 + HB2 LEU 26 OK 90 97 100 92 4.5-5.4 11347/4.6=88...(4) 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 3 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 - 6.5-9.1 HB3 LEU 64 - HB2 LEU 26 far 0 87 0 - 8.9-10.4 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 1 assignment used, quality = 1.00: * HG LEU 26 + HB2 LEU 26 OK 100 100 100 100 2.2-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 248 from aliabs.peaks (1.20, 2.08, 41.95 ppm; 5.02 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 26 + HB2 LEU 26 OK 100 100 100 100 2.5-3.0 3.2=100 HG12 ILE 56 - HB2 LEU 26 far 0 97 0 - 5.5-7.1 HG13 ILE 56 - HB2 LEU 26 far 0 100 0 - 5.9-6.9 QG2 THR 18 - HB2 LEU 26 far 0 95 0 - 7.4-17.4 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 2.8-3.2 3.1=100 HG2 ARG 35 - HB2 LEU 26 far 0 60 0 - 5.8-7.7 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 6 assignments used, quality = 1.00: * HA LEU 26 + HB3 LEU 26 OK 100 100 100 100 2.5-2.7 3.0=100 HA LYS 24 - HB3 LEU 26 far 0 97 0 - 5.8-6.8 HA GLN 25 - HB3 LEU 26 far 0 100 0 - 6.5-6.6 HA LEU 26 - HB2 LEU 95 far 0 51 0 - 7.6-8.2 HA LEU 26 - HB3 LEU 64 far 0 56 0 - 8.0-9.1 HA GLN 25 - HB2 LEU 95 far 0 50 0 - 9.2-10.5 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 9 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 - 5.4-7.2 HA ARG 35 - HB3 LEU 26 far 0 97 0 - 6.7-7.5 HB3 LYS 36 - HB3 LEU 26 far 0 83 0 - 7.3-8.3 HB3 GLN 62 - HB2 LEU 95 far 0 36 0 - 7.7-8.5 HB3 GLN 62 - HB3 LEU 64 far 0 40 0 - 7.7-9.2 HB3 GLN 25 - HB3 LEU 64 far 0 42 0 - 8.0-9.7 HB3 GLN 25 - HB2 LEU 95 far 0 37 0 - 8.9-10.2 HB2 LEU 26 - HB3 LEU 64 far 0 56 0 - 8.9-10.4 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 14 assignments used, quality = 1.00: * HG LEU 26 + HB3 LEU 26 OK 100 100 100 100 2.8-3.0 3.0=100 HG LEU 97 + HB2 LEU 95 OK 49 50 100 100 3.7-4.1 262=41, 10140/3.9=32...(24) HB3 LEU 95 + HB2 LEU 95 OK 44 44 100 100 1.8-1.8 1.8=100 HB2 MET 68 + HB2 LEU 95 OK 37 39 95 99 3.8-4.3 8430/3.1=39, 3121/3.0=27...(24) HB2 LEU 95 - HB3 LEU 64 far 0 34 0 - 6.0-7.3 HB3 LEU 95 - HB3 LEU 64 far 0 49 0 - 6.2-7.7 HG LEU 97 - HB3 LEU 64 far 0 55 0 - 6.2-8.2 HG LEU 26 - HB3 LEU 64 far 0 56 0 - 6.9-8.4 HB VAL 71 - HB2 LEU 95 far 0 31 0 - 8.0-8.4 HG LEU 26 - HB2 LEU 95 far 0 51 0 - 9.1-10.2 HD2 LYS 93 - HB2 LEU 95 far 0 40 0 - 9.4-11.0 HB2 LEU 95 - HB3 LEU 26 far 0 73 0 - 9.4-10.5 HB2 MET 68 - HB3 LEU 64 far 0 43 0 - 9.6-10.1 HD3 LYS 93 - HB2 LEU 95 far 0 30 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 256 from aliabs.peaks (1.20, 1.65, 41.95 ppm; 4.45 A): 2 out of 17 assignments used, quality = 1.00: * QD1 LEU 26 + HB3 LEU 26 OK 100 100 100 100 1.9-2.2 3.2=100 QD1 LEU 69 + HB2 LEU 95 OK 40 40 100 99 4.0-4.5 2143/3.1=43, 9063/3.0=41...(21) QG2 THR 107 - HB3 LEU 64 far 0 43 0 - 4.8-5.6 QD1 LEU 69 - HB3 LEU 64 far 0 44 0 - 5.1-5.6 QD1 LEU 26 - HB3 LEU 64 far 0 56 0 - 5.4-6.9 HG12 ILE 56 - HB3 LEU 26 far 0 97 0 - 5.7-7.9 HG12 ILE 56 - HB3 LEU 64 far 0 52 0 - 5.9-8.2 HG13 ILE 56 - HB3 LEU 64 far 0 56 0 - 6.4-7.7 HG13 ILE 56 - HB3 LEU 26 far 0 100 0 - 6.5-7.4 QD1 LEU 26 - HB2 LEU 95 far 0 51 0 - 7.9-8.2 HB2 LEU 72 - HB2 LEU 95 far 0 42 0 - 8.2-8.6 QG2 THR 107 - HB2 LEU 95 far 0 39 0 - 8.6-9.5 QG2 THR 18 - HB3 LEU 26 far 0 95 0 - 8.8-18.8 HB3 LEU 108 - HB3 LEU 64 far 0 55 0 - 8.8-9.4 QD1 LEU 69 - HB3 LEU 26 far 0 89 0 - 9.3-10.5 QG2 THR 18 - HB3 LEU 64 far 0 49 0 - 9.9-17.5 HB3 LEU 108 - HB2 LEU 95 far 0 50 0 - 9.9-10.5 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 2.6-3.1 3.1=100 HG2 ARG 35 - HB3 LEU 26 far 0 60 0 - 4.5-6.2 QD2 LEU 26 - HB3 LEU 64 far 0 56 0 - 4.5-5.7 QD2 LEU 26 - HB2 LEU 95 far 0 51 0 - 5.7-6.4 HG2 ARG 35 - HB2 LEU 95 far 0 24 0 - 9.4-12.2 HG13 ILE 91 - HB2 LEU 95 far 0 35 0 - 9.5-10.1 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 5 assignments used, quality = 1.00: * HA LEU 26 + HG LEU 26 OK 100 100 100 100 3.2-3.6 4.3=100 HA GLN 25 - HG LEU 26 far 0 100 0 - 5.9-6.9 HA LYS 24 - HG LEU 26 far 0 97 0 - 6.2-7.0 HA GLU 90 - HG LEU 97 far 0 78 0 - 8.5-8.9 HA VAL 53 - HG LEU 26 far 0 87 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 261 from aliabs.peaks (2.08, 1.69, 26.80 ppm; 5.93 A): 3 out of 8 assignments used, quality = 1.00: * HB2 LEU 26 + HG LEU 26 OK 100 100 100 100 2.2-2.3 3.0=100 HB3 GLN 25 + HG LEU 26 OK 79 85 95 98 3.7-6.3 4.6/6083=84...(11) HB3 GLU 142 + HG3 ARG 141 OK 21 54 45 84 4.5-8.2 4.0/7854=76, 3.0/4773=25...(6) HG3 PRO 98 - HG LEU 97 far 0 60 0 - 7.3-7.8 HB3 GLN 62 - HG LEU 97 far 0 69 0 - 7.5-8.5 HB3 GLN 62 - HG LEU 26 far 0 83 0 - 9.0-10.9 HA ARG 35 - HG LEU 26 far 0 97 0 - 9.6-10.4 HB3 LYS 36 - HG LEU 26 far 0 83 0 - 9.9-10.8 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 14 assignments used, quality = 1.00: * HB3 LEU 26 + HG LEU 26 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 LEU 95 + HG LEU 97 OK 70 71 100 99 3.7-4.1 3.9/10140=29, ~11016=29...(24) HG2 ARG 140 - HG3 ARG 141 far 3 62 5 - 3.4-8.2 HG3 ARG 144 - HG3 ARG 141 far 0 30 0 - 5.5-11.7 HB3 LEU 64 - HG LEU 97 far 0 73 0 - 6.2-8.2 HB2 MET 68 - HG LEU 97 far 0 58 0 - 6.7-7.1 HB3 LEU 64 - HG LEU 26 far 0 87 0 - 6.9-8.4 HD3 LYS 93 - HG LEU 97 far 0 73 0 - 7.4-8.6 HD2 LYS 24 - HG LEU 26 far 0 87 0 - 7.6-10.5 HB2 ARG 145 - HG3 ARG 141 far 0 43 0 - 8.5-16.6 HB2 LEU 95 - HG LEU 26 far 0 85 0 - 9.1-10.2 HB2 PRO 57 - HG LEU 97 far 0 83 0 - 9.3-10.4 HB2 PRO 57 - HG LEU 26 far 0 97 0 - 9.4-10.6 HG2 ARG 89 - HG LEU 97 far 0 71 0 - 9.4-11.3 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): 1 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 HG13 ILE 56 - HG LEU 26 poor 20 100 20 - 4.4-5.2 HG12 ILE 56 - HG LEU 26 far 15 97 15 - 3.8-5.3 QD1 LEU 69 - HG LEU 97 far 11 74 15 - 4.5-4.8 QG2 THR 18 - HG LEU 26 far 0 95 0 - 6.7-16.9 QG2 THR 107 - HG LEU 97 far 0 73 0 - 7.1-7.9 HB3 LEU 108 - HG LEU 97 far 0 88 0 - 8.3-8.7 HB2 LEU 72 - HG LEU 97 far 0 78 0 - 8.8-9.1 QD1 LEU 69 - HG LEU 26 far 0 89 0 - 9.2-9.8 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 - 7.3-8.7 QD2 LEU 26 - HG LEU 97 far 0 90 0 - 8.1-8.7 HG13 ILE 91 - HG LEU 97 far 0 66 0 - 8.9-9.2 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 2.9-3.7 240=100, 276/2.1=67...(21) HA LYS 24 - QD1 LEU 26 far 0 97 0 - 6.5-7.1 HA VAL 53 - QD1 LEU 26 far 0 87 0 - 6.6-7.8 HA GLN 25 - QD1 LEU 26 far 0 100 0 - 6.8-7.0 HA GLU 90 - QD1 LEU 69 far 0 48 0 - 7.6-7.9 HA LEU 26 - QD1 LEU 69 far 0 58 0 - 8.6-9.3 HA LYS 34 - QD1 LEU 26 far 0 96 0 - 9.9-11.2 Violated in 1 structures by 0.00 A. Peak 269 from aliabs.peaks (2.08, 1.20, 24.08 ppm; 4.25 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 26 + QD1 LEU 26 OK 100 100 100 100 2.5-3.0 3.2=100 HB3 GLN 25 - QD1 LEU 26 far 0 85 0 - 5.1-6.8 HA ARG 35 - QD1 LEU 26 far 0 97 0 - 6.4-7.7 HB3 LYS 36 - QD1 LEU 26 far 0 83 0 - 7.4-8.6 HB3 GLN 62 - QD1 LEU 26 far 0 83 0 - 9.0-10.4 HB3 GLN 62 - QD1 LEU 69 far 0 41 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 270 from aliabs.peaks (1.65, 1.20, 24.08 ppm; 3.94 A): 1 out of 18 assignments used, quality = 1.00: * HB3 LEU 26 + QD1 LEU 26 OK 100 100 100 100 1.9-2.2 3.2=100 HB2 LEU 95 - QD1 LEU 69 poor 13 43 30 - 4.0-4.5 HB2 MET 68 - QD1 LEU 69 far 0 34 0 - 4.5-4.7 HB3 LEU 64 - QD1 LEU 69 far 0 44 0 - 5.1-5.6 HB3 LEU 64 - QD1 LEU 26 far 0 87 0 - 5.4-6.9 HB VAL 71 - QD1 LEU 69 far 0 43 0 - 6.3-6.5 HB2 PRO 57 - QD1 LEU 69 far 0 52 0 - 7.0-7.4 HB2 PRO 57 - QD1 LEU 26 far 0 97 0 - 7.4-8.8 HB2 LEU 87 - QD1 LEU 69 far 0 32 0 - 7.7-10.6 HB2 LEU 95 - QD1 LEU 26 far 0 85 0 - 7.9-8.2 HD2 LYS 24 - QD1 LEU 26 far 0 87 0 - 8.0-10.1 HB2 MET 68 - QD1 LEU 26 far 0 71 0 - 8.7-9.1 HB2 LYS 114 - QD1 LEU 69 far 0 57 0 - 8.7-9.5 HB2 LYS 114 - QD1 LEU 26 far 0 100 0 - 9.0-9.7 HG2 ARG 89 - QD1 LEU 69 far 0 43 0 - 9.1-10.4 HD3 LYS 93 - QD1 LEU 69 far 0 44 0 - 9.1-10.3 HB3 LEU 26 - QD1 LEU 69 far 0 58 0 - 9.3-10.5 HB VAL 71 - QD1 LEU 26 far 0 85 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 271 from aliabs.peaks (1.69, 1.20, 24.08 ppm; 3.30 A): 1 out of 14 assignments used, quality = 1.00: * HG LEU 26 + QD1 LEU 26 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 95 - QD1 LEU 69 far 0 35 0 - 4.0-4.5 HB2 MET 68 - QD1 LEU 69 far 0 44 0 - 4.5-4.7 HB3 LEU 95 - QD1 LEU 69 far 0 50 0 - 4.5-4.7 HG LEU 97 - QD1 LEU 69 far 0 56 0 - 4.5-4.8 HB VAL 71 - QD1 LEU 69 far 0 35 0 - 6.3-6.5 HB2 LEU 95 - QD1 LEU 26 far 0 73 0 - 7.9-8.2 HD2 LYS 93 - QD1 LEU 69 far 0 45 0 - 8.7-9.9 HB2 MET 68 - QD1 LEU 26 far 0 87 0 - 8.7-9.1 HB3 LEU 95 - QD1 LEU 26 far 0 95 0 - 8.9-9.3 HG2 ARG 89 - QD1 LEU 69 far 0 35 0 - 9.1-10.4 HD3 LYS 93 - QD1 LEU 69 far 0 34 0 - 9.1-10.3 HG LEU 26 - QD1 LEU 69 far 0 58 0 - 9.2-9.8 HB VAL 71 - QD1 LEU 26 far 0 73 0 - 9.7-10.3 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 2.0-2.1 2.1=100 HG13 ILE 91 - QD1 LEU 69 far 0 40 0 - 4.1-4.4 HG2 ARG 35 - QD1 LEU 26 far 0 60 0 - 5.5-6.6 QD2 LEU 26 - QD1 LEU 69 far 0 58 0 - 6.1-6.8 HG2 ARG 35 - QD1 LEU 69 far 0 28 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 276 from aliabs.peaks (4.06, 1.08, 26.57 ppm; 3.88 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 26 + QD2 LEU 26 OK 100 100 100 100 1.8-1.9 3.8=100 HA GLN 25 - QD2 LEU 26 far 0 100 0 - 4.7-5.3 HA LYS 24 - QD2 LEU 26 far 0 97 0 - 5.9-6.9 HA VAL 53 - QD2 LEU 26 far 0 87 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 277 from aliabs.peaks (2.08, 1.08, 26.57 ppm; 3.84 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 26 + QD2 LEU 26 OK 100 100 100 100 2.8-3.2 3.1=100 HB3 GLN 25 + QD2 LEU 26 OK 47 85 70 79 2.8-4.9 4.6/6085=37...(12) HB3 GLN 62 - QD2 LEU 26 far 0 83 0 - 6.8-8.1 HA ARG 35 - QD2 LEU 26 far 0 97 0 - 6.8-7.9 HB3 LYS 36 - QD2 LEU 26 far 0 83 0 - 8.8-9.4 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 8 assignments used, quality = 1.00: * HB3 LEU 26 + QD2 LEU 26 OK 100 100 100 100 2.6-3.1 3.1=100 HB3 LEU 64 - QD2 LEU 26 far 0 87 0 - 4.5-5.7 HB2 LEU 95 - QD2 LEU 26 far 0 85 0 - 5.7-6.4 HD2 LYS 24 - QD2 LEU 26 far 0 87 0 - 6.9-9.6 HB2 MET 68 - QD2 LEU 26 far 0 71 0 - 7.1-7.8 HB2 PRO 57 - QD2 LEU 26 far 0 97 0 - 7.3-8.1 HB VAL 71 - QD2 LEU 26 far 0 85 0 - 9.0-9.7 HB2 LYS 114 - QD2 LEU 26 far 0 100 0 - 9.8-10.8 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 HB2 LEU 95 - QD2 LEU 26 far 0 73 0 - 5.7-6.4 HB3 LEU 95 - QD2 LEU 26 far 0 95 0 - 6.8-7.4 HB2 MET 68 - QD2 LEU 26 far 0 87 0 - 7.1-7.8 HG LEU 97 - QD2 LEU 26 far 0 99 0 - 8.1-8.7 HB VAL 71 - QD2 LEU 26 far 0 73 0 - 9.0-9.7 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 6 assignments used, quality = 1.00: * QD1 LEU 26 + QD2 LEU 26 OK 100 100 100 100 2.0-2.1 2.1=100 HG12 ILE 56 - QD2 LEU 26 far 0 97 0 - 3.9-5.7 HG13 ILE 56 - QD2 LEU 26 far 0 100 0 - 4.6-5.7 QD1 LEU 69 - QD2 LEU 26 far 0 89 0 - 6.1-6.8 QG2 THR 18 - QD2 LEU 26 far 0 95 0 - 6.7-15.2 QG2 THR 107 - QD2 LEU 26 far 0 87 0 - 8.3-9.0 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 2.9-3.0 3.0=100 HB3 ASP 30 - HA TYR 27 far 0 96 0 - 7.5-9.4 HB3 ASP 65 - HA TYR 27 far 0 85 0 - 7.9-10.8 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 3 assignments used, quality = 1.00: * HB3 TYR 27 + HA TYR 27 OK 100 100 100 100 2.6-2.8 3.0=100 HB3 PHE 67 - HA TYR 27 far 0 89 0 - 6.5-7.6 HB2 ASP 30 - HA TYR 27 far 0 100 0 - 7.7-9.0 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 2.0-3.1 3.7=100 H LYS 36 + HA TYR 27 OK 89 100 90 99 4.0-5.3 6203/10970=62...(11) 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 2.9-3.0 3.0=100 HA TYR 27 - HB3 ASP 65 far 0 61 0 - 7.9-10.8 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 5 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 19 48 40 - 3.8-5.5 HB2 ASP 30 - HB3 ASP 65 far 0 61 0 - 6.3-9.4 HB3 PHE 67 - HB2 TYR 27 far 0 89 0 - 9.1-10.0 HA VAL 71 - HB3 ASP 65 far 0 56 0 - 9.9-10.2 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 3 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 far 0 100 0 - 6.3-8.0 QD TYR 27 - HB3 ASP 65 far 0 61 0 - 8.6-11.4 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 2.6-2.8 3.0=100 HA TYR 27 - HB3 PHE 67 far 0 33 0 - 6.5-7.6 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 8 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 65 - HB3 PHE 67 poor 18 24 75 - 3.8-5.5 HB3 ASP 30 - HB3 PHE 67 far 0 29 0 - 4.6-6.5 HB3 TRP 88 - HB2 PHE 106 far 0 57 0 - 7.2-7.8 HB2 TYR 27 - HB3 PHE 67 far 0 33 0 - 9.1-10.0 HE2 LYS 86 - HB2 PHE 106 far 0 65 0 - 9.2-10.9 HE3 LYS 86 - HB2 PHE 106 far 0 66 0 - 9.3-11.4 HB3 ASP 30 - HB3 TYR 27 far 0 96 0 - 9.4-10.8 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 2.3-2.7 2.6=100 H LYS 36 - HB3 TYR 27 far 15 100 15 - 4.9-7.0 H LYS 36 - HB3 PHE 67 far 0 33 0 - 7.4-7.9 QD TYR 27 - HB3 PHE 67 far 0 33 0 - 7.4-8.8 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 2.3-3.0 3.0=100 HG2 GLU 28 + HA GLU 28 OK 99 99 100 100 2.2-3.6 326=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 2.4-3.0 3.0=100 HB2 LYS 36 - HA GLU 28 far 0 89 0 - 6.7-7.6 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 2.2-3.6 326=100, 1.8/309=69...(15) HB2 GLU 28 + HA GLU 28 OK 99 99 100 100 2.3-3.0 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 3.1-3.8 333=100, 1.8/326=79...(12) HG2 MET 68 - HA GLU 28 far 0 73 0 - 8.1-9.2 HB2 ASP 65 - HA GLU 28 far 0 73 0 - 9.8-10.6 HB3 PRO 33 - HA GLU 28 far 0 81 0 - 10.0-12.4 Violated in 2 structures by 0.02 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 2.3-3.0 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 - 8.5-9.8 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 HG2 MET 68 - HB2 GLU 28 far 0 73 0 - 9.4-10.7 HB2 ASP 65 - HB2 GLU 28 far 0 73 0 - 9.5-11.4 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 2.4-3.0 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 2.6-3.0 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 2.6-3.0 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 2.3-3.0 3.0=100 HG2 MET 68 - HB3 GLU 28 far 0 73 0 - 9.2-10.1 HB2 ASP 65 - HB3 GLU 28 far 0 73 0 - 9.8-11.5 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 2.2-3.6 309/1.8=69, 3.8=68...(15) Violated in 1 structures by 0.01 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 2.6-3.0 3.0=100 HB3 LYS 76 - HG2 GLU 75 far 0 45 0 - 3.8-4.0 HB2 LYS 36 - HG2 GLU 37 far 0 55 0 - 4.8-6.4 HB2 LYS 36 - HG2 GLU 28 far 0 89 0 - 6.6-9.6 HB2 LYS 93 - HG2 GLU 75 far 0 37 0 - 9.4-10.5 HG LEU 69 - HG2 GLU 75 far 0 45 0 - 9.6-10.0 HB3 LYS 85 - HG2 GLU 75 far 0 43 0 - 9.8-11.4 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 4 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 0 49 0 - 4.4-6.1 HG2 MET 68 - HG2 GLU 28 far 0 73 0 - 9.2-11.4 HB2 ASP 65 - HG2 GLU 28 far 0 73 0 - 9.3-12.6 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 3.1-3.8 309=100, 326/1.8=84...(12) Violated in 1 structures by 0.01 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 2.3-3.0 3.0=100 HB2 LYS 36 - HG3 GLU 28 far 0 89 0 - 7.2-9.4 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 98 2.2-3.0 3.0=82, 3.0/309=34...(15) 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 3.0-3.0 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 2.4-2.5 2.9=100 HB3 LEU 66 - HA LEU 29 far 0 89 0 - 9.9-10.6 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 3.1-3.2 3.7=94, 2.1/372=90...(17) HB2 GLN 25 - HA LEU 29 far 0 83 0 - 5.5-7.0 Violated in 0 structures by 0.00 A. Peak 344 from aliabs.peaks (0.92, 3.94, 58.31 ppm; 2.84 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 29 + HA LEU 29 OK 100 100 100 100 1.9-2.3 372=100, 2.1/343=43...(18) QG1 VAL 63 - HA LEU 29 far 0 99 0 - 5.7-6.7 QD1 LEU 97 - HA LEU 29 far 0 60 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 345 from aliabs.peaks (0.98, 3.94, 58.31 ppm; 3.90 A increased from 3.67 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 29 + HA LEU 29 OK 100 100 100 100 3.8-3.9 380=97, 2.1/372=96...(16) HG3 ARG 35 - HA LEU 29 far 0 92 0 - 4.7-7.5 QG2 VAL 63 - HA LEU 29 far 0 73 0 - 5.8-6.8 HB2 LEU 39 - HA LEU 29 far 0 100 0 - 9.7-10.6 QD1 LEU 116 - HA LEU 29 far 0 63 0 - 9.9-10.6 Violated in 3 structures by 0.00 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 3.0-3.0 2.9=100 HA3 GLY 94 - HB2 LEU 29 far 0 96 0 - 9.4-10.7 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 - 8.3-8.9 HG2 LYS 34 - HB2 LEU 29 far 0 73 0 - 9.9-11.3 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 2.4-2.5 3.0=100 HB2 GLN 25 - HB2 LEU 29 far 0 83 0 - 6.9-8.7 Violated in 0 structures by 0.00 A. Peak 352 from aliabs.peaks (0.92, 1.53, 42.06 ppm; 3.25 A increased from 2.89 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 29 + HB2 LEU 29 OK 100 100 100 100 3.2-3.2 3.2=100 QG1 VAL 63 - HB2 LEU 29 far 0 99 0 - 7.4-8.0 QD1 LEU 97 - HB2 LEU 29 far 0 60 0 - 9.5-10.7 QG2 ILE 91 - HB2 LEU 29 far 0 78 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 353 from aliabs.peaks (0.98, 1.53, 42.06 ppm; 3.35 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 29 + HB2 LEU 29 OK 100 100 100 100 2.1-2.5 3.1=100 HG3 ARG 35 + HB2 LEU 29 OK 37 92 70 57 2.1-5.4 369/3.0=14, 6126/6122=13...(13) QG2 VAL 63 - HB2 LEU 29 far 0 73 0 - 6.8-7.5 HB2 LEU 39 - HB2 LEU 29 far 0 100 0 - 7.3-8.6 QD1 LEU 116 - HB2 LEU 29 far 0 63 0 - 8.5-9.3 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 2.4-2.5 2.9=100 HA3 GLY 94 - HB3 LEU 29 far 0 96 0 - 8.1-9.2 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 1 assignment used, quality = 1.00: * HB2 LEU 29 + HB3 LEU 29 OK 100 100 100 100 1.8-1.8 1.8=100 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 3.0-3.0 3.0=100 HB2 GLN 25 - HB3 LEU 29 far 0 83 0 - 6.9-8.6 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 2.2-2.4 3.2=100 QG1 VAL 63 - HB3 LEU 29 far 0 99 0 - 6.6-7.4 QD1 LEU 97 - HB3 LEU 29 far 0 60 0 - 8.1-9.4 QG2 ILE 91 - HB3 LEU 29 far 0 78 0 - 8.7-9.7 HB2 LEU 64 - HB3 LEU 29 far 0 100 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 361 from aliabs.peaks (0.98, 1.48, 42.06 ppm; 3.45 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 29 + HB3 LEU 29 OK 100 100 100 100 2.2-2.5 3.1=100 HG3 ARG 35 - HB3 LEU 29 far 0 92 0 - 3.8-7.1 QG2 VAL 63 - HB3 LEU 29 far 0 73 0 - 6.2-7.0 QD1 LEU 116 - HB3 LEU 29 far 0 63 0 - 8.2-8.9 HB2 LEU 39 - HB3 LEU 29 far 0 100 0 - 8.6-9.9 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 1 assignment used, quality = 1.00: * HA LEU 29 + HG LEU 29 OK 100 100 100 100 3.1-3.2 3.7=100 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 1 assignment used, quality = 1.00: * HB2 LEU 29 + HG LEU 29 OK 100 100 100 100 2.4-2.5 3.0=100 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 2 assignments used, quality = 1.00: * HB3 LEU 29 + HG LEU 29 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LEU 66 - HG LEU 29 far 0 89 0 - 7.6-8.3 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 5 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 - 5.8-6.3 QG1 VAL 53 - HG LEU 29 far 0 95 0 - 9.0-9.8 QD1 LEU 97 - HG LEU 29 far 0 60 0 - 9.2-10.3 HB2 LEU 64 - HG LEU 29 far 0 100 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 369 from aliabs.peaks (0.98, 2.16, 26.52 ppm; 3.55 A): 2 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 OK 25 92 45 61 3.0-5.5 6126/6124=16, 353/3.0=16...(11) QG2 VAL 63 - HG LEU 29 far 0 73 0 - 5.1-5.7 HB2 LEU 39 - HG LEU 29 far 0 100 0 - 6.8-7.7 QD1 LEU 116 - HG LEU 29 far 0 63 0 - 8.3-9.1 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 2 assignments used, quality = 0.99: * HA LEU 29 + QD2 LEU 29 OK 99 100 100 99 1.9-2.3 344=86, 343/2.1=36...(17) HA3 GLY 94 - QD2 LEU 29 far 0 96 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 373 from aliabs.peaks (1.53, 0.92, 23.00 ppm; 3.35 A increased from 3.15 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 29 + QD2 LEU 29 OK 100 100 100 100 3.2-3.2 3.2=100 HG3 PRO 57 - QD2 LEU 29 far 0 92 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 374 from aliabs.peaks (1.48, 0.92, 23.00 ppm; 3.07 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 29 + QD2 LEU 29 OK 100 100 100 100 2.2-2.4 3.2=91, 2.9/372=58...(13) HB3 LEU 66 - QD2 LEU 29 far 0 89 0 - 6.5-6.8 Violated in 0 structures by 0.00 A. Peak 375 from aliabs.peaks (2.16, 0.92, 23.00 ppm; 2.82 A): 1 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 far 0 83 0 - 3.1-4.7 HG2 GLN 111 - QD2 LEU 29 far 0 60 0 - 9.8-10.7 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 0 73 0 - 3.0-3.7 HG3 ARG 35 - QD2 LEU 29 far 0 92 0 - 4.4-6.6 QD1 LEU 116 - QD2 LEU 29 far 0 63 0 - 6.7-7.4 HB2 LEU 39 - QD2 LEU 29 far 0 100 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 380 from aliabs.peaks (3.94, 0.98, 25.10 ppm; 3.94 A increased from 3.50 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 29 + QD1 LEU 29 OK 100 100 100 100 3.8-3.9 345=100, 372/2.1=96...(16) HA3 GLY 94 - QD1 LEU 29 far 0 96 0 - 7.7-8.5 HA TYR 112 - QD1 LEU 29 far 0 85 0 - 8.8-9.6 Violated in 0 structures by 0.00 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 2.1-2.5 3.1=100 HG3 PRO 57 - QD1 LEU 29 far 0 92 0 - 7.9-8.7 HG2 LYS 34 - QD1 LEU 29 far 0 65 0 - 9.5-10.3 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 2.2-2.5 3.1=100 HB3 LEU 66 - QD1 LEU 29 far 0 89 0 - 4.6-5.2 HG2 LYS 34 - QD1 LEU 29 far 0 73 0 - 9.5-10.3 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 - 5.1-6.9 HB VAL 53 - QD1 LEU 29 far 0 65 0 - 9.3-10.5 HG2 GLN 111 - QD1 LEU 29 far 0 60 0 - 9.9-10.8 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 - 5.3-5.9 QD1 LEU 97 - QD1 LEU 29 far 0 60 0 - 6.7-7.7 QG1 VAL 53 - QD1 LEU 29 far 0 95 0 - 6.9-7.8 QG2 ILE 91 - QD1 LEU 29 far 0 78 0 - 7.0-7.7 HB2 LEU 64 - QD1 LEU 29 far 0 100 0 - 7.0-7.6 HB2 LEU 108 - QD1 LEU 29 far 0 100 0 - 9.8-10.8 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 2.2-2.8 11232/2.1=91...(25) * H ASP 30 + QD1 LEU 29 OK 100 100 100 100 4.1-4.5 6131/3.1=92, 6132/3.1=92...(16) QD TYR 115 - QD1 LEU 29 far 0 100 0 - 7.7-8.9 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 2.6-3.0 3.0=100 HE2 LYS 93 - HA ASN 96 far 2 39 5 - 3.5-7.7 HB3 PHE 67 - HA ASP 30 far 0 83 0 - 6.8-7.9 HB3 TYR 27 - HA ASP 30 far 0 100 0 - 9.6-10.0 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 2 assignments used, quality = 1.00: * HB3 ASP 30 + HA ASP 30 OK 100 100 100 100 2.3-2.9 3.0=100 HB3 ASP 30 - HA ASN 96 far 0 59 0 - 9.5-11.7 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 2.6-3.0 3.0=100 HA PRO 33 - HB2 ASP 30 far 0 81 0 - 8.0-9.1 HA ASP 65 - HB2 ASP 30 far 0 68 0 - 8.3-10.2 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 3 assignments used, quality = 1.00: * HB3 ASP 30 + HB2 ASP 30 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 34 - HB2 ASP 30 far 0 89 0 - 8.5-10.5 HE3 LYS 34 - HB2 ASP 30 far 0 95 0 - 8.7-11.3 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 6 assignments used, quality = 1.00: * HA ASP 30 + HB3 ASP 30 OK 100 100 100 100 2.3-2.9 3.0=100 HA PRO 33 - HE2 LYS 34 far 0 43 0 - 7.0-8.2 HA PRO 33 - HE3 LYS 34 far 0 53 0 - 7.3-8.7 HA ASP 65 - HB3 ASP 30 far 0 68 0 - 8.0-9.8 HA PRO 33 - HB3 ASP 30 far 0 81 0 - 9.1-10.0 HA ASN 96 - HB3 ASP 30 far 0 95 0 - 9.5-11.7 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 16 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 - 4.6-6.5 HA VAL 82 - HE2 LYS 86 far 0 79 0 - 7.2-8.6 HA VAL 82 - HE3 LYS 86 far 0 77 0 - 7.6-9.1 HE3 LYS 85 - HE3 LYS 86 far 0 56 0 - 7.6-11.2 HE2 LYS 85 - HE3 LYS 86 far 0 68 0 - 7.7-11.1 HE3 LYS 85 - HE2 LYS 86 far 0 57 0 - 7.9-11.0 HE2 LYS 85 - HE2 LYS 86 far 0 70 0 - 8.3-11.0 HA VAL 71 - HE3 LYS 34 far 0 72 0 - 8.4-12.0 HB2 ASP 30 - HE2 LYS 34 far 0 61 0 - 8.5-10.5 HB2 ASP 30 - HE3 LYS 34 far 0 75 0 - 8.7-11.3 HA VAL 71 - HB3 ASP 30 far 0 99 0 - 9.1-10.4 HB2 PHE 106 - HE2 LYS 86 far 0 77 0 - 9.2-10.9 HA VAL 71 - HE2 LYS 34 far 0 58 0 - 9.2-12.6 HB2 PHE 106 - HE3 LYS 86 far 0 75 0 - 9.3-11.4 HB3 TYR 27 - HB3 ASP 30 far 0 100 0 - 9.4-10.8 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 2.5-3.0 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 2.4-3.0 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 2.5-3.0 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 2.4-3.0 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 2.2-2.5 423=100, 425/1.8=81...(14) 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 2 assignments used, quality = 1.00: * HD2 PRO 33 + HA ASP 32 OK 100 100 100 100 2.2-2.5 422=100, 1.8/424=82...(14) HA LYS 34 - HA ASP 32 far 0 81 0 - 6.6-6.8 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...(13) 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...(13) 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 - 8.9-9.4 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 - 5.8-5.9 HB2 GLU 37 - HD2 PRO 33 far 0 95 0 - 7.5-8.8 HB3 GLU 37 - HD2 PRO 33 far 0 92 0 - 9.1-10.0 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 1 assignment used, quality = 1.00: * HB3 PRO 33 + HD2 PRO 33 OK 100 100 100 100 4.0-4.0 3.0=100 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 - 6.9-7.5 HB3 LYS 36 - HD2 PRO 33 far 0 100 0 - 9.7-10.3 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 - 6.9-7.5 HB3 LYS 36 - HD2 PRO 33 far 0 95 0 - 9.7-10.3 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 - 9.2-9.6 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 - 7.2-7.3 HB2 GLU 37 - HD3 PRO 33 far 0 95 0 - 8.2-9.3 HB3 GLU 37 - HD3 PRO 33 far 0 92 0 - 9.8-10.8 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 1 assignment used, quality = 1.00: * HB3 PRO 33 + HD3 PRO 33 OK 100 100 100 100 3.9-3.9 3.0=100 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 HA ARG 35 - HD3 PRO 33 far 0 60 0 - 8.0-8.3 HB3 LYS 36 - HD3 PRO 33 far 0 100 0 - 9.5-10.3 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 HA ARG 35 - HD3 PRO 33 far 0 87 0 - 8.0-8.3 HB3 LYS 36 - HD3 PRO 33 far 0 95 0 - 9.5-10.3 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 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 81 0 - 6.4-6.5 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 - 5.5-6.7 HB3 LYS 34 - HA PRO 33 far 0 99 0 - 6.3-6.5 HB3 GLU 37 - HA PRO 33 far 0 92 0 - 7.1-8.2 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 - 8.7-12.8 Violated in 0 structures by 0.00 A. Peak 445 from aliabs.peaks (2.10, 4.41, 64.61 ppm; 4.00 A increased from 3.77 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 33 + HA PRO 33 OK 100 100 100 100 3.9-3.9 3.8=100 HG3 PRO 33 + HA PRO 33 OK 97 97 100 100 4.0-4.0 3.8=100 HB3 LYS 36 - HA PRO 33 far 0 100 0 - 5.9-6.8 HA ARG 35 - HA PRO 33 far 0 60 0 - 6.4-6.7 Violated in 0 structures by 0.00 A. Peak 446 from aliabs.peaks (2.09, 4.41, 64.61 ppm; 4.08 A increased from 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=100 HG2 PRO 33 + HA PRO 33 OK 97 97 100 100 3.9-3.9 3.8=100 HB3 LYS 36 - HA PRO 33 far 0 95 0 - 5.9-6.8 HA ARG 35 - HA PRO 33 far 0 87 0 - 6.4-6.7 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 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 77 81 100 96 4.6-4.7 3.0/6156=79...(6) HA GLU 37 - HA PRO 33 far 0 65 0 - 7.2-8.3 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 76 83 100 92 4.6-4.7 3.0/6156=78, ~6158=42...(5) 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 - 6.3-6.5 HA ASP 40 - HB2 PRO 52 far 0 59 0 - 9.7-10.8 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): 1 out of 5 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 18 63 40 71 2.5-4.5 10477/2.3=28...(10) HG3 GLN 47 - HB2 PRO 52 far 0 63 0 - 3.9-5.3 QE MET 46 - HB2 PRO 52 far 0 60 0 - 5.1-6.1 HB3 PRO 33 - HB3 LYS 34 far 0 95 0 - 5.6-6.0 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 10 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 0 95 0 - 5.0-5.3 HA ARG 35 - HB3 LYS 34 far 0 53 0 - 5.1-5.3 HB VAL 53 - HB2 PRO 52 far 0 31 0 - 5.8-6.2 HG3 PRO 33 - HB3 LYS 34 far 0 89 0 - 6.7-7.0 HB3 LYS 36 - HB2 PRO 33 far 0 100 0 - 7.8-8.8 HA ARG 35 - HB2 PRO 33 far 0 60 0 - 8.5-8.6 HD2 ARG 49 - HB2 PRO 52 far 0 53 0 - 8.5-10.5 HB3 LYS 36 - HB3 LYS 34 far 0 95 0 - 8.6-9.3 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 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 far 0 89 0 - 5.0-5.3 HA ARG 35 - HB3 LYS 34 far 0 78 0 - 5.1-5.3 HG3 PRO 33 - HB3 LYS 34 far 0 95 0 - 6.7-7.0 HB3 LYS 36 - HB2 PRO 33 far 0 95 0 - 7.8-8.8 HA ARG 35 - HB2 PRO 33 far 0 87 0 - 8.5-8.6 HD2 ARG 49 - HB2 PRO 52 far 0 65 0 - 8.5-10.5 HB3 LYS 36 - HB3 LYS 34 far 0 87 0 - 8.6-9.3 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 2.3-2.3 3.0=100 HA VAL 53 - HB2 PRO 52 far 0 36 0 - 5.6-6.0 HA LYS 34 - HB2 PRO 33 far 0 81 0 - 5.7-5.7 HD2 PRO 33 - HB3 LYS 34 far 0 95 0 - 5.8-5.9 HA GLU 37 - HB3 LYS 34 far 0 58 0 - 6.2-7.0 HA GLU 37 - HB2 PRO 33 far 0 65 0 - 8.6-9.8 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 2.3-2.3 3.0=100 HA PRO 52 + HB2 PRO 52 OK 63 63 100 100 2.3-2.3 2.3=100 HA VAL 53 - HB2 PRO 52 far 0 57 0 - 5.6-6.0 HA LYS 34 - HB2 PRO 33 far 0 83 0 - 5.7-5.7 HD3 PRO 33 - HB3 LYS 34 far 0 95 0 - 7.2-7.3 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 - 5.2-6.2 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 5 assignments used, quality = 1.00: * HB2 PRO 33 + HB3 PRO 33 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 37 - HB3 PRO 33 far 0 95 0 - 5.4-6.7 HB3 LYS 34 - HB3 PRO 33 far 0 99 0 - 5.6-6.0 HB3 GLU 37 - HB3 PRO 33 far 0 92 0 - 6.7-7.9 HB3 GLN 62 - HG2 MET 11 far 0 73 0 - 8.1-14.4 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 8 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 - 5.5-9.8 HA ARG 35 - HG2 MET 68 far 0 59 0 - 7.2-7.6 HB3 LYS 36 - HB3 PRO 33 far 0 100 0 - 7.4-8.6 HA ARG 35 - HB3 PRO 33 far 0 60 0 - 7.9-8.1 HB2 LEU 26 - HG2 MET 68 far 0 86 0 - 9.0-9.8 HB3 GLN 25 - HG2 MET 68 far 0 100 0 - 9.3-10.8 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 - 5.5-9.8 HA ARG 35 - HG2 MET 68 far 0 86 0 - 7.2-7.6 HB3 LYS 36 - HB3 PRO 33 far 0 95 0 - 7.4-8.6 HA ARG 35 - HB3 PRO 33 far 0 87 0 - 7.9-8.1 HB3 GLN 62 - HG2 MET 11 far 0 61 0 - 8.1-14.4 HB2 LEU 26 - HG2 MET 68 far 0 98 0 - 9.0-9.8 HB3 GLN 25 - HG2 MET 68 far 0 95 0 - 9.3-10.8 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 5 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 4.3-4.4 3.0/6158=71, ~6156=44...(17) HA LEU 26 - HG2 MET 68 far 0 97 0 - 6.3-7.0 HA GLU 37 - HB3 PRO 33 far 0 65 0 - 7.5-8.6 HA GLN 25 - HG2 MET 68 far 0 99 0 - 8.7-10.0 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 2 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 4.3-4.4 3.0/6158=72, ~6156=45...(16) 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 0 99 0 - 5.0-5.3 HB2 GLU 37 - HG2 PRO 33 far 0 95 0 - 6.3-7.5 HB3 LYS 34 - HG3 PRO 33 far 0 86 0 - 6.7-7.0 HB3 GLU 37 - HG2 PRO 33 far 0 92 0 - 7.7-8.8 HB2 GLU 37 - HG3 PRO 33 far 0 81 0 - 7.7-8.9 HB3 GLU 37 - HG3 PRO 33 far 0 78 0 - 9.1-10.2 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): 2 out of 5 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 81 0 - 4.4-4.7 HA LYS 34 - HG3 PRO 33 far 0 66 0 - 6.0-6.2 HA GLU 37 - HG2 PRO 33 far 0 65 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 472 from aliabs.peaks (4.09, 2.10, 27.24 ppm; 3.72 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 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 0 86 0 - 5.0-5.3 HB2 GLU 37 - HG2 PRO 33 far 0 81 0 - 6.3-7.5 HB3 LYS 34 - HG3 PRO 33 far 0 99 0 - 6.7-7.0 HB3 GLU 37 - HG2 PRO 33 far 0 78 0 - 7.7-8.8 HB2 GLU 37 - HG3 PRO 33 far 0 95 0 - 7.7-8.9 HB3 GLU 37 - HG3 PRO 33 far 0 92 0 - 9.1-10.2 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): 2 out of 5 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 66 0 - 4.4-4.7 HA LYS 34 - HG3 PRO 33 far 0 81 0 - 6.0-6.2 HA GLU 37 - HG2 PRO 33 far 0 53 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 480 from aliabs.peaks (4.09, 2.09, 27.24 ppm; 3.82 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 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 3.0-3.0 3.0=100 HB3 LEU 132 + HA LEU 132 OK 42 42 100 100 3.0-3.0 2.9=100 HB ILE 136 - HA LEU 132 far 0 37 0 - 5.9-6.1 HB ILE 56 - HA LEU 26 far 0 54 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 485 from aliabs.peaks (2.03, 4.07, 57.19 ppm; 3.07 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LYS 34 + HA LYS 34 OK 100 100 100 100 2.3-2.3 3.0=100 HB2 GLU 37 + HA LYS 34 OK 77 100 95 81 2.2-3.7 6227/10889=36, 10766=34...(6) HB3 GLU 37 - HA LYS 34 far 0 99 0 - 3.7-4.5 HB2 PRO 33 - HA LYS 34 far 0 99 0 - 5.7-5.7 QE MET 113 - HA LEU 132 far 0 39 0 - 5.9-6.3 HB VAL 63 - HA LEU 26 far 0 50 0 - 6.6-7.5 HB3 GLN 62 - HA LEU 26 far 0 43 0 - 9.0-10.7 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 6 assignments used, quality = 1.00: * HG2 LYS 34 + HA LYS 34 OK 100 100 100 100 2.8-2.9 4.0=57, 6166/3.0=54...(28) HB2 LEU 29 - HA LEU 26 far 0 50 0 - 4.3-4.5 HB3 LEU 29 - HA LEU 26 far 0 56 0 - 4.5-4.8 QB ALA 134 - HA LEU 132 far 0 44 0 - 4.6-4.8 HG3 PRO 57 - HA LEU 26 far 0 78 0 - 9.3-10.4 HB2 LEU 29 - HA LYS 34 far 0 65 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 487 from aliabs.peaks (1.63, 4.07, 57.19 ppm; 3.93 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 34 + HA LYS 34 OK 100 100 100 100 3.9-3.9 4.0=97, 1.8/486=89...(26) HB3 LEU 26 + HA LEU 26 OK 69 69 100 100 2.5-2.7 3.0=100 HD2 LYS 24 - HA LEU 26 far 0 86 0 - 7.1-9.9 HB3 LEU 64 - HA LEU 26 far 0 86 0 - 8.0-9.1 Violated in 0 structures by 0.00 A. Peak 488 from aliabs.peaks (1.79, 4.07, 57.19 ppm; 3.92 A increased from 3.69 A): 3 out of 10 assignments used, quality = 1.00: HD3 LYS 34 + HA LYS 34 OK 99 99 100 100 3.6-4.0 2.9/486=71, 539/3.0=70...(23) * HD2 LYS 34 + HA LYS 34 OK 95 100 95 100 3.5-4.3 2.9/486=71, 4.7=57...(30) HD3 LYS 36 + HA LYS 34 OK 39 63 90 69 3.0-4.4 6223/10889=29...(8) HB ILE 83 - HA LEU 132 far 0 46 0 - 5.0-5.2 HG LEU 39 - HA LEU 26 far 0 63 0 - 5.5-6.1 HB3 ARG 35 - HA LYS 34 far 0 68 0 - 5.6-6.5 HB3 ARG 35 - HA LEU 26 far 0 52 0 - 5.7-7.6 HB3 MET 68 - HA LEU 26 far 0 45 0 - 7.2-7.8 HG LEU 39 - HA LYS 34 far 0 81 0 - 7.3-7.7 HB2 LYS 24 - HA LEU 26 far 0 61 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 489 from aliabs.peaks (1.80, 4.07, 57.19 ppm; 3.92 A increased from 3.69 A): 4 out of 8 assignments used, quality = 1.00: * HD3 LYS 34 + HA LYS 34 OK 100 100 100 100 3.6-4.0 539/3.0=71, 2.9/486=71...(23) HD2 LYS 34 + HA LYS 34 OK 94 99 95 100 3.5-4.3 2.9/486=71, 4.7=57...(30) HD3 LYS 36 + HA LYS 34 OK 57 81 90 78 3.0-4.4 6223/10889=38...(8) HB VAL 80 + HA LEU 132 OK 37 37 100 100 4.0-4.2 2.1/8748=86, ~9548=38...(20) HG LEU 39 - HA LEU 26 far 0 47 0 - 5.5-6.1 HB3 MET 68 - HA LEU 26 far 0 61 0 - 7.2-7.8 HG LEU 39 - HA LYS 34 far 0 63 0 - 7.3-7.7 HB2 LYS 24 - HA LEU 26 far 0 74 0 - 8.1-8.6 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 9 assignments used, quality = 1.00: * HE2 LYS 34 + HA LYS 34 OK 100 100 100 100 5.5-5.9 3.7/486=95, 6.2=80...(20) HE3 LYS 34 + HA LYS 34 OK 100 100 100 100 5.4-6.0 3.7/486=95, 6.2=80...(20) HB2 TYR 27 + HA LEU 26 OK 83 85 100 98 5.5-5.7 6096/3.6=90, 290/2.9=40...(10) HB3 ASP 65 + HA LEU 26 OK 58 75 80 96 4.4-6.8 10565/3.8=75...(8) HB2 PHE 67 + HA LEU 26 OK 34 45 100 74 5.2-5.9 10564/4.0=48...(6) HB3 ASP 30 - HA LEU 26 far 0 70 0 - 7.7-9.6 HA2 GLY 78 - HA LEU 132 far 0 42 0 - 8.1-9.4 HB2 PHE 67 - HA LYS 34 far 0 60 0 - 8.3-8.6 HB3 ASP 30 - HA LYS 34 far 0 89 0 - 9.3-10.8 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 7 assignments used, quality = 1.00: * HE3 LYS 34 + HA LYS 34 OK 100 100 100 100 5.4-6.0 3.7/486=95, 6.2=81...(20) HE2 LYS 34 + HA LYS 34 OK 100 100 100 100 5.5-5.9 3.7/486=95, 6.2=81...(20) HB2 TYR 27 + HA LEU 26 OK 84 86 100 98 5.5-5.7 6096/3.6=91, 290/2.9=41...(10) HB3 ASP 65 + HA LEU 26 OK 52 69 80 95 4.4-6.8 10565/3.8=75...(7) HB3 ASP 30 - HA LEU 26 far 0 77 0 - 7.7-9.6 HA2 GLY 78 - HA LEU 132 far 0 50 0 - 8.1-9.4 HB3 ASP 30 - HA LYS 34 far 0 95 0 - 9.3-10.8 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 3 assignments used, quality = 1.00: * HA LYS 34 + HB2 LYS 34 OK 100 100 100 100 3.0-3.0 3.0=100 HD2 PRO 33 - HB2 LYS 34 far 0 81 0 - 4.9-5.2 HD3 PRO 33 - HB2 LYS 34 far 0 83 0 - 6.5-6.7 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 8 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 3.0-3.0 2.3=100 HG3 PRO 98 + HB3 PRO 98 OK 43 43 100 100 2.3-2.3 2.3=100 HB2 GLU 37 - HB2 LYS 34 far 0 100 0 - 4.3-6.5 HB3 GLU 37 - HB2 LYS 34 far 0 99 0 - 5.5-6.7 HB2 PRO 33 - HB2 LYS 34 far 0 99 0 - 7.0-7.2 QE MET 59 - HB3 PRO 98 far 0 49 0 - 7.9-8.8 HB3 GLN 62 - HB3 PRO 98 far 0 35 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 497 from aliabs.peaks (1.51, 1.96, 31.69 ppm; 3.54 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.8-2.9 2.9=100 HG13 ILE 101 - HB3 PRO 98 far 0 62 0 - 4.6-5.1 HB2 LEU 29 - HB2 LYS 34 far 0 65 0 - 8.1-9.9 HB3 LEU 29 - HB2 LYS 34 far 0 73 0 - 9.3-11.3 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 2 assignments used, quality = 1.00: * HG3 LYS 34 + HB2 LYS 34 OK 100 100 100 100 2.2-2.2 2.9=100 HB2 LEU 97 - HB3 PRO 98 far 0 49 0 - 5.4-6.1 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 7 assignments used, quality = 1.00: * HD2 LYS 34 + HB2 LYS 34 OK 100 100 100 100 3.9-4.0 3.4=100 HD3 LYS 34 + HB2 LYS 34 OK 99 99 100 100 3.0-3.2 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 0 68 0 - 4.9-6.1 HD3 LYS 36 - HB2 LYS 34 far 0 63 0 - 5.7-6.9 HG LEU 39 - HB2 LYS 34 far 0 81 0 - 7.2-7.7 HB3 MET 59 - HB3 PRO 98 far 0 61 0 - 8.0-10.8 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 6 assignments used, quality = 1.00: * HD3 LYS 34 + HB2 LYS 34 OK 100 100 100 100 3.0-3.2 3.4=100 HD2 LYS 34 + HB2 LYS 34 OK 99 99 100 100 3.9-4.0 3.4=100 HB2 MET 11 + HB3 MET 11 OK 65 65 100 100 1.8-1.8 1.8=100 HD3 LYS 36 - HB2 LYS 34 far 0 81 0 - 5.7-6.9 HG LEU 39 - HB2 LYS 34 far 0 63 0 - 7.2-7.7 HB3 MET 59 - HB3 PRO 98 far 0 49 0 - 8.0-10.8 Violated in 0 structures by 0.00 A. Peak 501 from aliabs.peaks (3.05, 1.96, 31.69 ppm; 6.58 A): 3 out of 5 assignments used, quality = 1.00: * HE2 LYS 34 + HB2 LYS 34 OK 100 100 100 100 3.5-5.1 4.6=100 HE3 LYS 34 + HB2 LYS 34 OK 100 100 100 100 3.3-5.0 4.6=100 HB2 HIS 10 + HB3 MET 11 OK 32 71 100 45 3.3-6.2 4.0/8098=44 HB2 PHE 67 - HB2 LYS 34 far 0 60 0 - 7.0-7.5 HB3 ASP 30 - HB2 LYS 34 far 0 89 0 - 7.5-9.1 Violated in 0 structures by 0.00 A. Peak 502 from aliabs.peaks (3.06, 1.96, 31.69 ppm; 6.58 A): 4 out of 5 assignments used, quality = 1.00: * HE3 LYS 34 + HB2 LYS 34 OK 100 100 100 100 3.3-5.0 4.6=100 HE2 LYS 34 + HB2 LYS 34 OK 100 100 100 100 3.5-5.1 4.6=100 HB2 HIS 10 + HB3 MET 11 OK 30 65 100 45 3.3-6.2 4.0/8098=44 HB3 HIS 10 + HB3 MET 11 OK 21 46 100 45 3.6-6.6 4.0/8098=44 HB3 ASP 30 - HB2 LYS 34 far 0 95 0 - 7.5-9.1 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 2.3-2.3 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 - 5.7-5.7 HD2 PRO 33 - HB3 LYS 34 far 0 81 0 - 5.8-5.9 HD3 PRO 33 - HB3 LYS 34 far 0 83 0 - 7.2-7.3 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 - 7.0-7.2 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): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.7-2.9 2.9=100 HG2 LYS 34 - HB2 PRO 33 far 0 95 0 - 4.7-5.0 HB2 LEU 29 - HB3 LYS 34 far 0 65 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 509 from aliabs.peaks (1.63, 2.03, 31.69 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.8-2.9 2.9=100 HG3 LYS 34 - HB2 PRO 33 far 0 95 0 - 5.9-6.5 Violated in 0 structures by 0.00 A. Peak 510 from aliabs.peaks (1.79, 2.03, 31.69 ppm; 4.42 A): 2 out of 9 assignments used, quality = 1.00: * HD2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 2.9-3.2 3.4=100 HD3 LYS 34 + HB3 LYS 34 OK 99 99 100 100 1.9-2.0 3.4=100 HD3 LYS 36 - HB2 PRO 33 far 8 55 15 - 3.9-6.0 HD3 LYS 36 - HB3 LYS 34 far 0 63 0 - 5.2-6.5 HD2 LYS 34 - HB2 PRO 33 far 0 95 0 - 6.2-6.4 HB3 ARG 35 - HB3 LYS 34 far 0 68 0 - 6.3-7.2 HB3 ARG 35 - HB2 PRO 33 far 0 60 0 - 7.3-8.8 HD3 LYS 34 - HB2 PRO 33 far 0 93 0 - 7.3-7.7 HG LEU 39 - HB3 LYS 34 far 0 81 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 511 from aliabs.peaks (1.80, 2.03, 31.69 ppm; 4.43 A): 2 out of 7 assignments used, quality = 1.00: * HD3 LYS 34 + HB3 LYS 34 OK 100 100 100 100 1.9-2.0 3.4=100 HD2 LYS 34 + HB3 LYS 34 OK 99 99 100 100 2.9-3.2 3.4=100 HD3 LYS 36 - HB2 PRO 33 far 11 72 15 - 3.9-6.0 HD3 LYS 36 - HB3 LYS 34 far 0 81 0 - 5.2-6.5 HD2 LYS 34 - HB2 PRO 33 far 0 93 0 - 6.2-6.4 HD3 LYS 34 - HB2 PRO 33 far 0 95 0 - 7.3-7.7 HG LEU 39 - HB3 LYS 34 far 0 63 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 512 from aliabs.peaks (3.05, 2.03, 31.69 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * HE2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 3.7-4.5 4.6=100 HE3 LYS 34 + HB3 LYS 34 OK 100 100 100 100 3.4-4.4 4.6=100 HE2 LYS 34 + HB2 PRO 33 OK 33 95 35 99 6.7-8.1 ~10523=82, ~10807=81...(13) HE3 LYS 34 - HB2 PRO 33 far 9 94 10 - 7.0-8.5 HB2 PHE 67 - HB3 LYS 34 far 0 60 0 - 8.0-8.8 HB3 ASP 30 - HB3 LYS 34 far 0 89 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 513 from aliabs.peaks (3.06, 2.03, 31.69 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: * HE3 LYS 34 + HB3 LYS 34 OK 100 100 100 100 3.4-4.4 4.6=100 HE2 LYS 34 + HB3 LYS 34 OK 100 100 100 100 3.7-4.5 4.6=100 HE2 LYS 34 + HB2 PRO 33 OK 33 94 35 99 6.7-8.1 ~10523=82, ~10807=81...(13) HE3 LYS 34 - HB2 PRO 33 far 9 95 10 - 7.0-8.5 HB3 ASP 30 - HB3 LYS 34 far 0 95 0 - 9.2-10.8 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 2.8-2.9 486=100, 3.0/6166=55...(28) HD2 PRO 33 + HG2 LYS 34 OK 75 81 100 93 3.2-3.6 ~10968=28, 433/6166=27...(15) HD3 PRO 33 - HG2 LYS 34 far 0 83 0 - 4.6-4.8 Violated in 0 structures by 0.00 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 2.8-2.9 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 2.7-2.9 2.9=100 HB2 PRO 33 - HG2 LYS 34 far 0 99 0 - 4.7-5.0 HB2 GLU 37 - HG2 LYS 34 far 0 100 0 - 4.9-6.4 HB3 GLU 37 - HG2 LYS 34 far 0 99 0 - 6.3-7.2 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 2.2-2.3 2.9=100 HD3 LYS 34 + HG2 LYS 34 OK 99 99 100 100 2.8-2.9 2.9=100 HD3 LYS 36 - HG2 LYS 34 far 0 63 0 - 5.4-6.4 HB3 ARG 35 - HG2 LYS 34 far 0 68 0 - 6.2-7.5 HG LEU 39 - HG2 LYS 34 far 0 81 0 - 9.4-9.8 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 2.8-2.9 2.9=100 HD2 LYS 34 + HG2 LYS 34 OK 99 99 100 100 2.2-2.3 2.9=100 HD3 LYS 36 - HG2 LYS 34 far 0 81 0 - 5.4-6.4 HG LEU 39 - HG2 LYS 34 far 0 63 0 - 9.4-9.8 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 2.9-3.7 3.7=100 HE3 LYS 34 + HG2 LYS 34 OK 100 100 100 100 3.0-4.1 3.7=100 HB3 ASP 30 - HG2 LYS 34 far 0 89 0 - 9.0-10.2 HB2 PHE 67 - HG2 LYS 34 far 0 60 0 - 9.6-9.9 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 3.0-4.1 3.7=100 HE2 LYS 34 + HG2 LYS 34 OK 100 100 100 100 2.9-3.7 3.7=100 HB3 ASP 30 - HG2 LYS 34 far 0 95 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 527 from aliabs.peaks (4.07, 1.63, 25.32 ppm; 3.71 A increased from 3.50 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 34 + HG3 LYS 34 OK 100 100 100 100 3.9-3.9 486/1.8=84, 4.0=82...(26) HD2 PRO 33 + HG3 LYS 34 OK 78 81 100 97 3.4-3.8 2.3/10968=51, 516/1.8=36...(16) HD3 PRO 33 - HG3 LYS 34 far 0 83 0 - 5.1-5.5 HA PRO 52 - HG3 LYS 48 far 0 41 0 - 6.7-9.6 Violated in 0 structures by 0.00 A. Peak 528 from aliabs.peaks (1.96, 1.63, 25.32 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.2-2.2 2.9=100 HB3 PRO 52 - HG3 LYS 48 far 0 48 0 - 8.5-11.2 HG2 PRO 52 - HG3 LYS 48 far 0 50 0 - 8.6-11.0 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 2.8-2.9 2.9=100 HB2 GLU 37 - HG3 LYS 34 far 0 100 0 - 5.8-7.6 HB2 PRO 33 - HG3 LYS 34 far 0 99 0 - 5.9-6.5 HB2 PRO 52 - HG3 LYS 48 far 0 54 0 - 6.9-9.4 HB3 GLU 37 - HG3 LYS 34 far 0 99 0 - 7.2-8.1 HG3 GLU 122 - HG3 LYS 48 far 0 64 0 - 10.0-12.7 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 2 assignments used, quality = 1.00: * HG2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 29 - HG3 LYS 34 far 0 65 0 - 9.5-10.6 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 2.8-2.9 2.9=100 HD3 LYS 34 + HG3 LYS 34 OK 99 99 100 100 2.7-2.9 2.9=100 HB3 ARG 35 - HG3 LYS 34 far 0 68 0 - 5.8-7.6 HD3 LYS 36 - HG3 LYS 34 far 0 63 0 - 6.6-7.8 HG LEU 39 - HG3 LYS 34 far 0 81 0 - 9.3-9.7 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 2.7-2.9 2.9=100 HD2 LYS 34 + HG3 LYS 34 OK 99 99 100 100 2.8-2.9 2.9=100 HD3 LYS 36 - HG3 LYS 34 far 0 81 0 - 6.6-7.8 HG LEU 39 - HG3 LYS 34 far 0 63 0 - 9.3-9.7 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 2.0-3.4 3.7=100 HE3 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.1-3.5 3.7=100 HD3 ARG 49 - HG3 LYS 48 far 0 52 0 - 6.0-8.8 HB3 ASP 30 - HG3 LYS 34 far 0 89 0 - 8.1-9.2 HB2 PHE 67 - HG3 LYS 34 far 0 60 0 - 9.0-9.3 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 2.1-3.5 3.7=100 HE2 LYS 34 + HG3 LYS 34 OK 100 100 100 100 2.0-3.4 3.7=100 HD3 ARG 49 - HG3 LYS 48 far 0 60 0 - 6.0-8.8 HB3 ASP 30 - HG3 LYS 34 far 0 95 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 538 from aliabs.peaks (4.07, 1.79, 28.26 ppm; 3.95 A increased from 3.52 A): 2 out of 6 assignments used, quality = 1.00: HA LYS 34 + HD3 LYS 34 OK 97 97 100 100 3.6-4.0 486/2.9=72, 3.0/539=70...(23) * HA LYS 34 + HD2 LYS 34 OK 95 100 95 100 3.5-4.3 486/2.9=72, 4.7=58...(30) HD2 PRO 33 - HD2 LYS 34 far 0 81 0 - 5.0-5.5 HD2 PRO 33 - HD3 LYS 34 far 0 75 0 - 5.9-6.1 HD3 PRO 33 - HD2 LYS 34 far 0 83 0 - 6.3-6.7 HD3 PRO 33 - HD3 LYS 34 far 0 77 0 - 7.4-7.6 Violated in 0 structures by 0.00 A. Peak 539 from aliabs.peaks (1.96, 1.79, 28.26 ppm; 3.35 A): 1 out of 2 assignments used, quality = 0.97: HB2 LYS 34 + HD3 LYS 34 OK 97 97 100 100 3.0-3.2 3.4=96, 2.9/542=29...(38) ! HB2 LYS 34 - HD2 LYS 34 far 0 100 0 - 3.9-4.0 Violated in 0 structures by 0.00 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 2.9-3.2 3.4=100 HB3 LYS 34 + HD3 LYS 34 OK 97 97 100 100 1.9-2.0 3.4=100 HB2 GLU 37 - HD3 LYS 34 far 0 96 0 - 4.8-6.9 HB2 GLU 37 - HD2 LYS 34 far 0 100 0 - 5.0-7.0 HB3 GLU 37 - HD3 LYS 34 far 0 95 0 - 5.7-6.9 HB3 GLU 37 - HD2 LYS 34 far 0 99 0 - 5.9-7.9 HB2 PRO 33 - HD2 LYS 34 far 0 99 0 - 6.2-6.4 HB2 PRO 33 - HD3 LYS 34 far 0 94 0 - 7.3-7.7 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 2 assignments used, quality = 1.00: * HG2 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.2-2.3 2.9=100 HG2 LYS 34 + HD3 LYS 34 OK 97 97 100 100 2.8-2.9 2.9=100 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 2.8-2.9 2.9=100 HG3 LYS 34 + HD3 LYS 34 OK 97 97 100 100 2.7-2.9 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 5 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 2.4-3.0 2.9=100 HE2 LYS 34 + HD3 LYS 34 OK 97 97 100 100 2.4-3.0 2.9=100 HE3 LYS 34 + HD3 LYS 34 OK 96 96 100 100 2.3-2.9 2.9=100 HB2 PHE 67 - HD3 LYS 34 far 0 55 0 - 9.7-10.5 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 4 assignments used, quality = 1.00: * HE3 LYS 34 + HD2 LYS 34 OK 100 100 100 100 2.4-3.0 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 2.3-2.9 2.9=100 HE2 LYS 34 + HD3 LYS 34 OK 96 96 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 549 from aliabs.peaks (4.07, 1.80, 28.26 ppm; 3.95 A increased from 3.52 A): 2 out of 6 assignments used, quality = 1.00: * HA LYS 34 + HD3 LYS 34 OK 100 100 100 100 3.6-4.0 3.0/539=72, 486/2.9=72...(23) HA LYS 34 + HD2 LYS 34 OK 92 97 95 100 3.5-4.3 486/2.9=72, 4.7=58...(30) HD2 PRO 33 - HD2 LYS 34 far 0 75 0 - 5.0-5.5 HD2 PRO 33 - HD3 LYS 34 far 0 81 0 - 5.9-6.1 HD3 PRO 33 - HD2 LYS 34 far 0 77 0 - 6.3-6.7 HD3 PRO 33 - HD3 LYS 34 far 0 83 0 - 7.4-7.6 Violated in 0 structures by 0.00 A. Peak 550 from aliabs.peaks (1.96, 1.80, 28.26 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 3.0-3.2 3.4=96, 2.9/542=30...(38) HB2 LYS 34 - HD2 LYS 34 far 0 97 0 - 3.9-4.0 Violated in 0 structures by 0.00 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 1.9-2.0 3.4=100 HB3 LYS 34 + HD2 LYS 34 OK 97 97 100 100 2.9-3.2 3.4=100 HB2 GLU 37 - HD3 LYS 34 far 0 100 0 - 4.8-6.9 HB2 GLU 37 - HD2 LYS 34 far 0 96 0 - 5.0-7.0 HB3 GLU 37 - HD3 LYS 34 far 0 99 0 - 5.7-6.9 HB3 GLU 37 - HD2 LYS 34 far 0 95 0 - 5.9-7.9 HB2 PRO 33 - HD2 LYS 34 far 0 94 0 - 6.2-6.4 HB2 PRO 33 - HD3 LYS 34 far 0 99 0 - 7.3-7.7 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 2 assignments used, quality = 1.00: * HG2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.8-2.9 2.9=100 HG2 LYS 34 + HD2 LYS 34 OK 97 97 100 100 2.2-2.3 2.9=100 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 2.7-2.9 2.9=100 HG3 LYS 34 + HD2 LYS 34 OK 97 97 100 100 2.8-2.9 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 5 assignments used, quality = 1.00: * HE2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.4-3.0 2.9=100 HE3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.3-2.9 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 2.4-3.0 2.9=100 HB2 PHE 67 - HD3 LYS 34 far 0 60 0 - 9.7-10.5 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 4 assignments used, quality = 1.00: * HE3 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.3-2.9 2.9=100 HE2 LYS 34 + HD3 LYS 34 OK 100 100 100 100 2.4-3.0 2.9=100 HE3 LYS 34 + HD2 LYS 34 OK 97 97 100 100 2.4-3.0 2.9=100 HE2 LYS 34 + HD2 LYS 34 OK 96 96 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 560 from aliabs.peaks (4.07, 3.05, 41.80 ppm; 6.80 A): 5 out of 11 assignments used, quality = 1.00: * HA LYS 34 + HE2 LYS 34 OK 100 100 100 100 5.5-5.9 6.2=100 HA LYS 34 + HE3 LYS 34 OK 99 99 100 100 5.4-6.0 6.2=100 HD2 PRO 33 + HE2 LYS 34 OK 80 81 100 99 4.0-5.8 ~10523=69, ~10807=68...(9) HD2 PRO 33 + HE3 LYS 34 OK 78 79 100 99 4.3-6.5 ~10523=69, ~10807=68...(13) HD3 PRO 33 + HE2 LYS 34 OK 72 83 90 97 5.7-7.2 ~10523=69, ~10807=68...(7) HD3 PRO 33 - HE3 LYS 34 poor 16 81 20 - 6.0-8.0 HD2 PRO 33 - HB3 ASP 30 far 0 43 0 - 7.6-8.6 HA LEU 26 - HB3 ASP 30 far 0 55 0 - 7.7-9.6 HD3 PRO 33 - HB3 ASP 30 far 0 44 0 - 8.4-9.2 HA LYS 34 - HB3 ASP 30 far 0 61 0 - 9.3-10.8 HA GLN 25 - HB3 ASP 30 far 0 48 0 - 9.4-10.3 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 3.5-5.1 4.6=100 HB2 LYS 34 + HE3 LYS 34 OK 99 99 100 100 3.3-5.0 4.6=100 HB2 GLU 142 - HE3 LYS 86 lone 1 63 85 1 4.9-7.9 HB2 GLU 142 - HE2 LYS 86 lone 1 61 75 1 5.2-7.6 HB2 LYS 34 - HB3 ASP 30 far 0 61 0 - 7.5-9.1 HB ILE 136 - HE2 LYS 86 far 0 46 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 562 from aliabs.peaks (2.03, 3.05, 41.80 ppm; 6.80 A): 3 out of 9 assignments used, quality = 1.00: * HB3 LYS 34 + HE2 LYS 34 OK 100 100 100 100 3.7-4.5 4.6=100 HB3 LYS 34 + HE3 LYS 34 OK 99 99 100 100 3.4-4.4 4.6=100 HB2 PRO 33 + HE2 LYS 34 OK 34 99 35 99 6.7-8.1 ~10523=82, ~10807=81...(13) HB2 PRO 33 - HE3 LYS 34 far 10 97 10 - 7.0-8.5 HB2 GLU 37 - HE2 LYS 34 far 5 100 5 - 6.9-9.1 HB2 GLU 37 - HE3 LYS 34 far 5 99 5 - 7.1-9.0 HB3 GLU 37 - HE3 LYS 34 far 0 98 0 - 7.8-9.1 HB3 GLU 37 - HE2 LYS 34 far 0 99 0 - 8.0-9.5 HB3 LYS 34 - HB3 ASP 30 far 0 61 0 - 9.2-10.8 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 9 assignments used, quality = 1.00: * HG2 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.9-3.7 3.7=100 HG2 LYS 34 + HE3 LYS 34 OK 99 99 100 100 3.0-4.1 3.7=100 HB3 LEU 29 + HB3 ASP 30 OK 21 38 95 58 3.7-5.2 6132/3.8=41, ~10922=10...(5) HB2 LEU 29 - HB3 ASP 30 poor 17 33 95 54 3.4-5.4 6131/3.8=37, ~10922=10...(5) HG3 LYS 85 - HE2 LYS 86 far 0 59 0 - 6.5-8.8 HG3 LYS 85 - HE3 LYS 86 far 0 61 0 - 6.7-9.3 QB ALA 134 - HE2 LYS 86 far 0 55 0 - 8.4-8.8 HG2 LYS 34 - HB3 ASP 30 far 0 61 0 - 9.0-10.2 QB ALA 134 - HE3 LYS 86 far 0 57 0 - 9.6-10.2 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 10 assignments used, quality = 1.00: * HG3 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.0-3.4 3.7=100 HG3 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.1-3.5 3.7=100 HG2 ARG 140 - HE2 LYS 86 far 0 51 0 - 7.7-9.0 HG3 LYS 34 - HB3 ASP 30 far 0 61 0 - 8.1-9.2 HB2 LEU 87 - HE2 LYS 86 far 0 81 0 - 8.3-9.5 HB2 LEU 87 - HE3 LYS 86 far 0 83 0 - 8.5-9.3 HG2 ARG 140 - HE3 LYS 86 far 0 53 0 - 8.7-10.3 HB3 LEU 26 - HB3 ASP 30 far 0 47 0 - 9.0-11.3 HG2 ARG 141 - HE2 LYS 86 far 0 59 0 - 9.6-11.9 HG2 ARG 141 - HE3 LYS 86 far 0 61 0 - 9.7-12.6 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 18 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 2.4-3.0 2.9=100 HD3 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.4-3.0 2.9=100 HD3 LYS 34 + HE3 LYS 34 OK 98 98 100 100 2.3-2.9 2.9=100 HD3 LYS 86 + HE3 LYS 86 OK 84 84 100 100 2.5-2.9 3.0=100 HD3 LYS 86 + HE2 LYS 86 OK 82 82 100 100 2.3-2.9 3.0=100 HB3 ARG 35 - HB3 ASP 30 far 2 35 5 - 3.8-7.2 HB ILE 83 - HE2 LYS 86 far 0 57 0 - 5.7-6.7 HB3 MET 68 - HB3 ASP 30 far 0 30 0 - 5.8-7.4 HB ILE 83 - HE3 LYS 86 far 0 59 0 - 7.3-8.2 HB3 ARG 35 - HE3 LYS 34 far 0 66 0 - 7.8-10.8 HG LEU 39 - HB3 ASP 30 far 0 43 0 - 7.9-9.6 HB3 ARG 35 - HE2 LYS 34 far 0 68 0 - 8.1-10.3 HD3 LYS 36 - HE2 LYS 34 far 0 63 0 - 8.3-9.4 HD3 LYS 36 - HE3 LYS 34 far 0 61 0 - 8.5-9.6 HB3 LEU 72 - HB3 ASP 30 far 0 51 0 - 9.2-10.5 HG LEU 72 - HB3 ASP 30 far 0 57 0 - 9.3-10.6 HD3 LYS 36 - HB3 ASP 30 far 0 31 0 - 9.6-12.7 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 16 assignments used, quality = 1.00: * HD3 LYS 34 + HE2 LYS 34 OK 100 100 100 100 2.4-3.0 2.9=100 HD3 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.3-2.9 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 2.4-3.0 2.9=100 HD3 LYS 86 + HE3 LYS 86 OK 87 87 100 100 2.5-2.9 3.0=100 HD3 LYS 86 + HE2 LYS 86 OK 84 84 100 100 2.3-2.9 3.0=100 HB3 MET 68 - HB3 ASP 30 far 0 41 0 - 5.8-7.4 HG LEU 39 - HB3 ASP 30 far 0 31 0 - 7.9-9.6 HD3 LYS 36 - HE2 LYS 34 far 0 81 0 - 8.3-9.4 HD3 LYS 36 - HE3 LYS 34 far 0 79 0 - 8.5-9.6 HB2 ARG 141 - HE2 LYS 86 far 0 57 0 - 8.8-10.3 HB2 ARG 141 - HE3 LYS 86 far 0 59 0 - 9.1-10.8 HB3 LEU 72 - HB3 ASP 30 far 0 58 0 - 9.2-10.5 HG LEU 72 - HB3 ASP 30 far 0 48 0 - 9.3-10.6 HD3 LYS 36 - HB3 ASP 30 far 0 43 0 - 9.6-12.7 HB VAL 80 - HE2 LYS 86 far 0 46 0 - 9.9-11.4 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): 5 out of 11 assignments used, quality = 1.00: * HA LYS 34 + HE3 LYS 34 OK 100 100 100 100 5.4-6.0 6.2=100 HA LYS 34 + HE2 LYS 34 OK 99 99 100 100 5.5-5.9 6.2=100 HD2 PRO 33 + HE3 LYS 34 OK 80 81 100 99 4.3-6.5 ~10523=69, ~10807=68...(13) HD2 PRO 33 + HE2 LYS 34 OK 78 79 100 99 4.0-5.8 ~10523=69, ~10807=68...(9) HD3 PRO 33 + HE2 LYS 34 OK 70 81 90 96 5.7-7.2 ~10523=69, ~10807=68...(7) HD3 PRO 33 - HE3 LYS 34 poor 17 83 20 - 6.0-8.0 HD2 PRO 33 - HB3 ASP 30 far 0 53 0 - 7.6-8.6 HA LEU 26 - HB3 ASP 30 far 0 68 0 - 7.7-9.6 HD3 PRO 33 - HB3 ASP 30 far 0 55 0 - 8.4-9.2 HA LYS 34 - HB3 ASP 30 far 0 75 0 - 9.3-10.8 HA GLN 25 - HB3 ASP 30 far 0 60 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 572 from aliabs.peaks (1.96, 3.06, 41.80 ppm; 4.75 A increased from 4.47 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 34 + HE3 LYS 34 OK 100 100 100 100 3.3-5.0 4.6=100 HB2 LYS 34 + HE2 LYS 34 OK 94 99 95 100 3.5-5.1 4.6=100 HB2 GLU 142 - HE3 LYS 86 far 3 70 5 - 4.9-7.9 HB2 GLU 142 - HE2 LYS 86 far 0 69 0 - 5.2-7.6 HB2 LYS 34 - HB3 ASP 30 far 0 75 0 - 7.5-9.1 HB ILE 136 - HE2 LYS 86 far 0 52 0 - 8.9-9.4 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 9 assignments used, quality = 1.00: * HB3 LYS 34 + HE3 LYS 34 OK 100 100 100 100 3.4-4.4 4.6=100 HB3 LYS 34 + HE2 LYS 34 OK 99 99 100 100 3.7-4.5 4.6=100 HB2 PRO 33 - HE2 LYS 34 far 0 97 0 - 6.7-8.1 HB2 GLU 37 - HE2 LYS 34 far 0 99 0 - 6.9-9.1 HB2 PRO 33 - HE3 LYS 34 far 0 99 0 - 7.0-8.5 HB2 GLU 37 - HE3 LYS 34 far 0 100 0 - 7.1-9.0 HB3 GLU 37 - HE3 LYS 34 far 0 99 0 - 7.8-9.1 HB3 GLU 37 - HE2 LYS 34 far 0 98 0 - 8.0-9.5 HB3 LYS 34 - HB3 ASP 30 far 0 75 0 - 9.2-10.8 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 9 assignments used, quality = 0.99: HG2 LYS 34 + HE2 LYS 34 OK 98 99 100 99 2.9-3.7 3.7=91, ~550=22, ~539=22...(13) * HG2 LYS 34 + HE3 LYS 34 OK 54 100 55 99 3.0-4.1 3.7=91, ~550=22, ~539=22...(13) HB3 LEU 29 - HB3 ASP 30 poor 14 48 65 45 3.7-5.2 6132/3.8=31, ~10922=7...(5) HB2 LEU 29 - HB3 ASP 30 poor 12 42 70 42 3.4-5.4 6131/3.8=27, ~10922=7...(5) HG3 LYS 85 - HE2 LYS 86 far 0 66 0 - 6.5-8.8 HG3 LYS 85 - HE3 LYS 86 far 0 68 0 - 6.7-9.3 QB ALA 134 - HE2 LYS 86 far 0 62 0 - 8.4-8.8 HG2 LYS 34 - HB3 ASP 30 far 0 75 0 - 9.0-10.2 QB ALA 134 - HE3 LYS 86 far 0 63 0 - 9.6-10.2 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 10 assignments used, quality = 1.00: * HG3 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.1-3.5 3.7=100 HG3 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.0-3.4 3.7=100 HG2 ARG 140 - HE2 LYS 86 far 0 57 0 - 7.7-9.0 HG3 LYS 34 - HB3 ASP 30 far 0 75 0 - 8.1-9.2 HB2 LEU 87 - HE2 LYS 86 far 0 88 0 - 8.3-9.5 HB2 LEU 87 - HE3 LYS 86 far 0 90 0 - 8.5-9.3 HG2 ARG 140 - HE3 LYS 86 far 0 58 0 - 8.7-10.3 HB3 LEU 26 - HB3 ASP 30 far 0 59 0 - 9.0-11.3 HG2 ARG 141 - HE2 LYS 86 far 0 66 0 - 9.6-11.9 HG2 ARG 141 - HE3 LYS 86 far 0 68 0 - 9.7-12.6 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 18 assignments used, quality = 1.00: * HD2 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.4-3.0 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 2.3-2.9 2.9=100 HD3 LYS 34 + HE2 LYS 34 OK 98 98 100 100 2.4-3.0 2.9=100 HD3 LYS 86 + HE3 LYS 86 OK 91 91 100 100 2.5-2.9 3.0=100 HD3 LYS 86 + HE2 LYS 86 OK 89 89 100 100 2.3-2.9 3.0=100 HB3 ARG 35 - HB3 ASP 30 far 0 44 0 - 3.8-7.2 HB ILE 83 - HE2 LYS 86 far 0 64 0 - 5.7-6.7 HB3 MET 68 - HB3 ASP 30 far 0 38 0 - 5.8-7.4 HB ILE 83 - HE3 LYS 86 far 0 65 0 - 7.3-8.2 HB3 ARG 35 - HE3 LYS 34 far 0 68 0 - 7.8-10.8 HG LEU 39 - HB3 ASP 30 far 0 53 0 - 7.9-9.6 HB3 ARG 35 - HE2 LYS 34 far 0 66 0 - 8.1-10.3 HD3 LYS 36 - HE2 LYS 34 far 0 61 0 - 8.3-9.4 HD3 LYS 36 - HE3 LYS 34 far 0 63 0 - 8.5-9.6 HB3 LEU 72 - HB3 ASP 30 far 0 63 0 - 9.2-10.5 HG LEU 72 - HB3 ASP 30 far 0 70 0 - 9.3-10.6 HD3 LYS 36 - HB3 ASP 30 far 0 40 0 - 9.6-12.7 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 16 assignments used, quality = 1.00: * HD3 LYS 34 + HE3 LYS 34 OK 100 100 100 100 2.3-2.9 2.9=100 HD3 LYS 34 + HE2 LYS 34 OK 99 99 100 100 2.4-3.0 2.9=100 HD2 LYS 34 + HE3 LYS 34 OK 99 99 100 100 2.4-3.0 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 2.5-2.9 3.0=100 HD3 LYS 86 + HE2 LYS 86 OK 92 92 100 100 2.3-2.9 3.0=100 HB3 MET 68 - HB3 ASP 30 far 0 52 0 - 5.8-7.4 HG LEU 39 - HB3 ASP 30 far 0 40 0 - 7.9-9.6 HD3 LYS 36 - HE2 LYS 34 far 0 79 0 - 8.3-9.4 HD3 LYS 36 - HE3 LYS 34 far 0 81 0 - 8.5-9.6 HB2 ARG 141 - HE2 LYS 86 far 0 64 0 - 8.8-10.3 HB2 ARG 141 - HE3 LYS 86 far 0 65 0 - 9.1-10.8 HB3 LEU 72 - HB3 ASP 30 far 0 72 0 - 9.2-10.5 HG LEU 72 - HB3 ASP 30 far 0 60 0 - 9.3-10.6 HD3 LYS 36 - HB3 ASP 30 far 0 53 0 - 9.6-12.7 HB VAL 80 - HE2 LYS 86 far 0 52 0 - 9.9-11.4 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): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 35 + HA ARG 35 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 LYS 36 - HA ARG 35 far 0 100 0 - 5.2-7.4 HB3 LEU 39 - HA ARG 35 far 0 60 0 - 6.2-6.7 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 3 assignments used, quality = 1.00: * HB3 ARG 35 + HA ARG 35 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 39 + HA ARG 35 OK 99 100 100 100 3.5-3.9 6266/6252=59...(22) HD2 LYS 34 - HA ARG 35 far 0 68 0 - 7.7-7.9 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 3 assignments used, quality = 1.00: * HG2 ARG 35 + HA ARG 35 OK 100 100 100 100 2.1-3.4 3.9=100 QD2 LEU 26 - HA ARG 35 far 0 60 0 - 6.8-7.9 QD2 LEU 116 - HA ARG 35 far 0 78 0 - 7.8-8.3 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 2.9-4.1 3.9=100 QD1 LEU 29 + HA ARG 35 OK 89 92 100 97 4.6-5.5 11472/8100=50...(12) HB2 LEU 39 + HA ARG 35 OK 89 89 100 100 4.8-5.6 3.3/6252=96, 3.2/8100=89...(18) QG2 VAL 63 - HA ARG 35 far 0 98 0 - 9.8-10.7 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 2.5-3.0 3.0=100 HG2 PRO 33 - HB2 ARG 35 far 0 60 0 - 6.6-7.6 HG3 PRO 33 - HB2 ARG 35 far 0 87 0 - 7.5-8.3 HB2 LEU 26 - HB2 ARG 35 far 0 97 0 - 7.9-9.2 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): 1 out of 8 assignments used, quality = 1.00: * HB3 ARG 35 + HB2 ARG 35 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 83 - HB VAL 82 far 0 80 0 - 4.9-5.0 HG LEU 39 - HB2 ARG 35 far 0 100 0 - 5.2-5.9 HB2 GLU 81 - HB VAL 82 far 0 42 0 - 5.5-6.1 HB ILE 83 - HB2 ARG 109 far 0 41 0 - 5.7-7.2 HD2 LYS 34 - HB2 ARG 35 far 0 68 0 - 8.0-8.9 HG3 ARG 140 - HB2 ARG 109 far 0 21 0 - 8.4-11.9 HG LEU 72 - HB VAL 82 far 0 67 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 597 from aliabs.peaks (1.06, 1.40, 30.17 ppm; 6.80 A): 3 out of 9 assignments used, quality = 1.00: * HG2 ARG 35 + HB2 ARG 35 OK 100 100 100 100 2.4-3.0 2.9=100 HG13 ILE 91 + HB VAL 82 OK 77 77 100 100 4.1-4.7 ~11029=99, ~8812=99...(21) QG2 THR 110 + HB2 ARG 109 OK 36 37 100 97 4.5-6.0 7315/4.6=90, ~9279=47...(4) QD2 LEU 26 - HB2 ARG 35 far 0 60 0 - 7.1-8.3 HG13 ILE 91 - HB2 ARG 109 far 0 40 0 - 7.3-9.6 HG3 LYS 114 - HB2 ARG 109 far 0 42 0 - 8.2-9.6 HB2 LEU 116 - HB VAL 82 far 0 81 0 - 9.3-9.9 HB2 LEU 116 - HB2 ARG 109 far 0 42 0 - 9.4-10.3 QD2 LEU 116 - HB2 ARG 35 far 0 78 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 598 from aliabs.peaks (0.96, 1.40, 30.17 ppm; 4.95 A): 2 out of 6 assignments used, quality = 1.00: * HG3 ARG 35 + HB2 ARG 35 OK 100 100 100 100 2.4-3.0 2.9=100 QD1 LEU 29 + HB2 ARG 35 OK 41 92 50 88 4.9-5.9 607/1.8=30, 616/2.9=25...(13) QG2 ILE 91 - HB VAL 82 far 0 64 0 - 5.3-5.8 HB2 LEU 39 - HB2 ARG 35 far 0 89 0 - 5.9-7.0 QG2 ILE 91 - HB2 ARG 109 far 0 31 0 - 7.3-8.6 QG2 VAL 63 - HB2 ARG 35 far 0 98 0 - 9.8-11.1 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 2.2-3.0 3.0=100 HB2 LEU 26 - HB3 ARG 35 far 0 97 0 - 6.9-9.1 HG2 PRO 33 - HB3 ARG 35 far 0 60 0 - 7.1-8.7 HG3 PRO 33 - HB3 ARG 35 far 0 87 0 - 8.0-9.6 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 3 assignments used, quality = 1.00: * HB2 ARG 35 + HB3 ARG 35 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 36 - HB3 ARG 35 far 0 100 0 - 5.0-7.6 HB3 LEU 39 - HB3 ARG 35 far 0 60 0 - 6.5-8.3 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): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 35 + HB3 ARG 35 OK 100 100 100 100 2.4-3.0 2.9=100 QD2 LEU 26 - HB3 ARG 35 poor 12 60 45 44 6.3-7.7 8111/857=18, ~621=12...(5) QD2 LEU 116 - HB3 ARG 35 far 0 78 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 607 from aliabs.peaks (0.96, 1.77, 30.17 ppm; 4.80 A): 2 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 56 92 75 81 3.7-5.4 616/2.9=24, 598/1.8=22...(12) HB2 LEU 39 - HB3 ARG 35 far 0 89 0 - 5.2-7.1 QG2 VAL 63 - HB3 ARG 35 far 0 98 0 - 8.6-10.5 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 2.1-3.4 3.9=100 HB2 LEU 26 - HG2 ARG 35 far 0 97 0 - 5.8-7.7 HG2 PRO 33 - HG2 ARG 35 far 0 60 0 - 8.7-9.9 HG3 PRO 33 - HG2 ARG 35 far 0 87 0 - 9.5-10.8 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 2.4-3.0 2.9=100 HG2 LYS 36 - HG2 ARG 35 far 5 100 5 - 4.1-8.0 HB3 LEU 39 - HG2 ARG 35 far 0 60 0 - 5.4-6.6 HB2 LEU 69 - HG2 ARG 35 far 0 78 0 - 9.3-12.0 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 4 assignments used, quality = 1.00: * HB3 ARG 35 + HG2 ARG 35 OK 100 100 100 100 2.4-3.0 2.9=100 HG LEU 39 + HG2 ARG 35 OK 98 100 100 98 2.9-4.3 2.1/8111=71...(21) HG LEU 66 - HG2 ARG 35 far 0 99 0 - 8.8-10.6 HD2 LYS 34 - HG2 ARG 35 far 0 68 0 - 9.4-10.5 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 5 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 67 2.9-5.1 379/10882=12...(13) HB2 LEU 39 - HG2 ARG 35 far 0 89 0 - 4.2-5.7 QG2 VAL 63 - HG2 ARG 35 far 0 98 0 - 7.9-9.4 QG1 VAL 53 - HG2 ARG 35 far 0 65 0 - 9.4-10.7 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 2.9-4.1 3.9=100 HB2 LEU 26 + HG3 ARG 35 OK 31 97 100 32 5.5-7.1 10874/855=15, ~606=11...(4) HG2 PRO 33 - HG3 ARG 35 far 0 60 0 - 8.5-9.8 HG3 PRO 33 - HG3 ARG 35 far 0 87 0 - 9.2-10.6 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 4 assignments used, quality = 1.00: * HB2 ARG 35 + HG3 ARG 35 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 LEU 39 + HG3 ARG 35 OK 48 60 80 100 5.4-7.5 ~8111=88, ~10759=78...(22) HG2 LYS 36 + HG3 ARG 35 OK 33 100 35 96 4.8-8.3 4.6/6199=87, ~10728=53...(5) HB2 LEU 69 - HG3 ARG 35 far 0 78 0 - 9.7-12.0 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 3 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 3.3-5.3 ~8111=91, ~10977=62...(22) HG LEU 66 - HG3 ARG 35 far 0 99 0 - 8.8-10.7 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 0 60 0 - 5.0-6.8 QD2 LEU 116 - HG3 ARG 35 far 0 78 0 - 8.2-10.2 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 2.7-4.4 2.2/11205=98...(27) 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 2.4-2.6 3.0=100 HB3 LYS 24 - HA LYS 36 far 0 76 0 - 8.4-11.7 HB3 GLU 28 - HA LYS 36 far 0 89 0 - 9.5-10.6 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 3 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 - 6.6-7.2 HG2 PRO 33 - HA LYS 36 far 0 100 0 - 9.5-9.9 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 3.5-4.2 3.8=100 HB3 LEU 39 + HA LYS 36 OK 54 68 80 98 4.3-5.1 3.2/8104=65, 3.3/6253=58...(13) HB2 ARG 35 + HA LYS 36 OK 30 100 30 99 4.2-5.5 ~6197=53, 6185/11235=45...(17) 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 3.6-4.2 3.8=100 HB2 LEU 66 - HA LYS 36 far 0 100 0 - 8.7-9.1 Violated in 2 structures by 0.00 A. Peak 653 from aliabs.peaks (1.73, 3.86, 59.44 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 36 + HA LYS 36 OK 100 100 100 100 3.8-4.1 707/3.0=89, 710/3.8=77...(21) Violated in 0 structures by 0.00 A. Peak 654 from aliabs.peaks (1.82, 3.86, 59.44 ppm; 5.08 A increased from 4.27 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 36 + HA LYS 36 OK 100 100 100 100 4.3-5.1 717=98, 1.8/653=98...(22) HB2 LYS 24 - HA LYS 36 far 0 99 0 - 9.5-11.1 HD3 LYS 34 - HA LYS 36 far 0 81 0 - 9.7-10.2 HD2 LYS 34 - HA LYS 36 far 0 63 0 - 9.8-10.8 Violated in 1 structures by 0.00 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 4.5-6.4 6.4=100 HE3 LYS 36 + HA LYS 36 OK 100 100 100 100 5.0-6.3 6.4=100 HB2 PHE 67 + HA LYS 36 OK 95 100 100 95 6.3-7.0 4.4/9804=64...(10) 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: HE2 LYS 36 + HA LYS 36 OK 100 100 100 100 4.5-6.4 6.4=100 * HE3 LYS 36 + HA LYS 36 OK 100 100 100 100 5.0-6.3 6.4=100 HB2 PHE 67 + HA LYS 36 OK 95 100 100 95 6.3-7.0 4.4/9804=64...(10) 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 4 assignments used, quality = 1.00: * HB2 LEU 39 + HA LYS 36 OK 100 100 100 100 2.7-3.4 3.2/8104=99, 3.3/6253=97...(13) QD1 LEU 29 + HA LYS 36 OK 91 100 100 91 6.1-6.8 11472/8104=69...(9) HG3 ARG 35 + HA LYS 36 OK 89 89 100 100 3.0-5.6 6199/2.8=88, ~6197=81...(19) QG2 VAL 63 - HA LYS 36 far 0 68 0 - 9.4-10.4 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 4.3-5.1 3.2/8104=81, 3.3/6253=75...(13) HG2 LYS 36 + HA LYS 36 OK 68 68 100 100 3.5-4.2 3.8=100 HB2 ARG 35 + HA LYS 36 OK 60 60 100 100 4.2-5.5 ~6197=68, 3.6/11235=59...(18) 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 5 assignments used, quality = 1.00: * HA LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.4-2.6 3.0=100 HA LEU 72 - HB3 LYS 76 far 0 47 0 - 5.4-5.9 HA LEU 72 - HB3 LYS 93 far 0 71 0 - 9.4-10.1 HB2 SER 127 - HB3 LYS 76 far 0 39 0 - 9.5-10.4 HD2 PRO 118 - HB3 LYS 48 far 0 95 0 - 9.9-13.0 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 - HB3 LYS 48 far 0 78 0 - 4.6-8.9 HD2 ARG 49 - HB2 LYS 48 far 0 74 0 - 5.6-8.0 HB VAL 73 - HB3 LYS 76 far 0 36 0 - 5.7-5.9 HB2 GLU 75 - HB3 LYS 76 far 0 24 0 - 5.9-6.2 HB2 LEU 26 - HB2 LYS 36 far 0 83 0 - 7.7-8.8 HG2 PRO 118 - HB3 LYS 48 far 0 95 0 - 7.8-11.0 HG2 PRO 33 - HB2 LYS 36 far 0 100 0 - 8.2-8.6 HG2 GLU 122 - HB3 LYS 48 far 0 93 0 - 8.5-12.4 HG3 PRO 33 - HB2 LYS 36 far 0 95 0 - 8.7-9.2 HG2 GLU 122 - HB2 LYS 48 far 0 89 0 - 9.1-11.8 HG2 PRO 118 - HB2 LYS 48 far 0 91 0 - 9.1-10.4 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 7 assignments used, quality = 1.00: * HG2 LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 LYS 93 + HB3 LYS 93 OK 66 66 100 100 2.6-2.9 2.9=100 HB2 ARG 35 - HB2 LYS 36 far 0 100 0 - 3.9-5.5 HG2 ARG 49 - HB3 LYS 48 far 0 95 0 - 4.1-7.5 HB VAL 82 - HB3 LYS 76 far 0 44 0 - 4.7-5.0 HG2 ARG 49 - HB2 LYS 48 far 0 91 0 - 5.1-6.8 HB3 LEU 39 - HB2 LYS 36 far 0 68 0 - 6.5-7.6 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 7 assignments used, quality = 1.00: * HG3 LYS 36 + HB2 LYS 36 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 85 - HB3 LYS 76 far 0 38 0 - 5.6-8.2 HD3 LYS 85 - HB3 LYS 76 far 0 45 0 - 5.9-7.4 HB2 LEU 126 - HB3 LYS 76 far 0 40 0 - 7.6-8.5 HB2 LEU 97 - HB3 LYS 93 far 0 50 0 - 7.6-8.1 HB2 LEU 79 - HB3 LYS 76 far 0 43 0 - 7.9-8.1 HG LEU 108 - HB3 LYS 93 far 0 46 0 - 10.0-10.3 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 1.9-3.5 3.6=100 HD2 LYS 93 + HB3 LYS 93 OK 44 44 100 100 2.0-2.4 3.4=100 HB3 GLU 81 + HB3 LYS 76 OK 35 48 100 74 3.7-4.2 11010/8801=56...(4) HG3 ARG 89 - HB3 LYS 93 poor 18 71 25 - 3.6-7.1 HB2 GLU 81 - HB3 LYS 76 far 0 47 0 - 5.1-5.5 HB2 ARG 49 - HB2 LYS 48 far 0 88 0 - 5.2-6.6 HB2 ARG 49 - HB3 LYS 48 far 0 93 0 - 5.4-6.1 HB2 LYS 85 - HB3 LYS 76 far 0 42 0 - 5.9-7.2 HG LEU 95 - HB3 LYS 93 far 0 41 0 - 6.1-6.3 HB3 LEU 95 - HB3 LYS 93 far 0 37 0 - 7.7-7.9 HG3 ARG 89 - HB3 LYS 76 far 0 47 0 - 9.6-12.3 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 2.0-4.6 4.8=100 HE3 LYS 36 + HB2 LYS 36 OK 100 100 100 100 3.0-4.6 4.8=100 HB2 PHE 67 - HB2 LYS 36 far 0 100 0 - 8.0-8.8 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 2.0-4.6 4.8=100 * HE3 LYS 36 + HB2 LYS 36 OK 100 100 100 100 3.0-4.6 4.8=100 HA VAL 82 + HB3 LYS 76 OK 22 22 100 100 4.2-4.5 3.2/8801=100, ~8655=90...(23) HB2 PHE 67 - HB2 LYS 36 far 0 100 0 - 8.0-8.8 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 - 7.9-8.3 HB2 SER 127 - HB2 PRO 129 far 0 65 0 - 9.0-9.8 HD2 PRO 118 - HB2 PRO 129 far 0 77 0 - 9.7-10.4 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 LYS 24 - HB3 LYS 36 far 0 76 0 - 8.1-11.8 HB3 GLU 28 - HB3 LYS 36 far 0 89 0 - 9.9-11.3 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): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ARG 35 - HB3 LYS 36 far 0 100 0 - 5.3-6.9 HB3 LEU 39 - HB3 LYS 36 far 0 68 0 - 6.1-7.0 HG LEU 132 - HB2 PRO 129 far 0 48 0 - 6.9-7.1 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 1 assignment used, quality = 1.00: * HG3 LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.2-2.6 3.0=100 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 2.2-3.7 3.6=100 Violated in 0 structures by 0.00 A. Peak 679 from aliabs.peaks (1.82, 2.10, 32.12 ppm; 4.21 A increased from 3.74 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 36 + HB3 LYS 36 OK 100 100 100 100 3.5-4.2 3.6=100 HB2 LYS 24 - HB3 LYS 36 far 0 99 0 - 9.1-10.9 HD2 LYS 34 - HB3 LYS 36 far 0 63 0 - 9.9-11.2 Violated in 1 structures by 0.00 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 2.9-5.4 4.8=100 HE3 LYS 36 + HB3 LYS 36 OK 100 100 100 100 3.8-5.4 4.8=100 HB3 ASN 128 + HB2 PRO 129 OK 46 46 100 100 5.4-5.5 ~9519=80, ~9519=80...(39) HB2 PHE 67 - HB3 LYS 36 far 0 100 0 - 8.5-9.3 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: HE2 LYS 36 + HB3 LYS 36 OK 100 100 100 100 2.9-5.4 4.8=100 * HE3 LYS 36 + HB3 LYS 36 OK 100 100 100 100 3.8-5.4 4.8=100 HB3 ASN 128 + HB2 PRO 129 OK 48 48 100 100 5.4-5.5 ~9519=80, ~9519=80...(39) HB2 PHE 67 - HB3 LYS 36 far 0 100 0 - 8.5-9.3 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 3.5-4.2 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 4 assignments used, quality = 1.00: * HB2 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 LYS 85 - HG2 LYS 86 far 0 52 0 - 6.4-7.7 HB3 ARG 89 - HG2 LYS 86 far 0 33 0 - 7.7-11.2 HB3 ARG 141 - HG2 LYS 86 far 0 48 0 - 10.0-11.1 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 2.3-3.0 3.0=100 HG2 PRO 33 - HG2 LYS 36 far 0 100 0 - 6.2-8.7 HB3 GLU 142 - HG2 LYS 86 far 0 55 0 - 6.7-8.5 HG3 PRO 33 - HG2 LYS 36 far 0 95 0 - 6.9-9.7 HB2 LEU 26 - HG2 LYS 36 far 0 83 0 - 9.9-10.7 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 4 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 - 8.2-9.9 HD2 LYS 85 - HG2 LYS 86 far 0 44 0 - 8.4-10.6 HG3 ARG 109 - HG2 LYS 86 far 0 55 0 - 9.1-10.7 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 4 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 0 48 0 - 6.4-7.3 HG3 ARG 89 - HG2 LYS 86 far 0 53 0 - 8.4-12.5 HB3 ARG 109 - HG2 LYS 86 far 0 51 0 - 9.1-10.5 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 4 assignments used, quality = 1.00: * HD3 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.2-2.9 2.9=100 HD3 LYS 86 + HG2 LYS 86 OK 38 38 100 100 2.3-2.7 3.0=100 HD2 LYS 34 - HG2 LYS 36 far 0 63 0 - 7.2-9.7 HD3 LYS 34 - HG2 LYS 36 far 0 81 0 - 7.7-9.9 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 2.1-4.0 3.9=100 HE3 LYS 36 + HG2 LYS 36 OK 100 100 100 100 3.0-4.2 3.9=100 HB2 PHE 67 - HG2 LYS 36 far 0 100 0 - 8.5-10.7 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: HE2 LYS 36 + HG2 LYS 36 OK 100 100 100 100 2.1-4.0 3.9=100 * HE3 LYS 36 + HG2 LYS 36 OK 100 100 100 100 3.0-4.2 3.9=100 HA VAL 82 - HG2 LYS 86 far 0 25 0 - 7.9-8.3 HB2 PHE 67 - HG2 LYS 36 far 0 100 0 - 8.5-10.7 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 3.2-4.1 4.6=100 QD TYR 27 + HG3 LYS 36 OK 100 100 100 100 4.2-5.6 2.2/9779=100, ~10777=82...(30) H GLU 37 + HG3 LYS 36 OK 65 65 100 100 2.3-4.1 3.9/6206=96, 4.4/9800=84...(12) 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 3.6-4.2 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 2 assignments used, quality = 1.00: * HB2 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 24 - HG3 LYS 36 far 0 76 0 - 9.7-13.8 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 2.2-2.6 3.0=100 HG2 PRO 33 - HG3 LYS 36 far 0 100 0 - 7.0-8.8 HG3 PRO 33 - HG3 LYS 36 far 0 95 0 - 7.4-9.5 HB2 LEU 26 - HG3 LYS 36 far 0 83 0 - 10.0-10.8 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 0 100 0 - 5.9-7.6 HB3 LEU 39 - HG3 LYS 36 far 0 68 0 - 7.4-8.9 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 2.5-3.0 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 2.2-2.9 2.9=100 HD2 LYS 34 - HG3 LYS 36 far 0 63 0 - 8.6-10.2 HD3 LYS 34 - HG3 LYS 36 far 0 81 0 - 8.9-10.3 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 2.0-3.5 3.9=100 HE3 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.0-4.2 3.9=100 HB2 PHE 67 - HG3 LYS 36 far 0 100 0 - 9.6-10.6 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 2.0-4.2 3.9=100 HE2 LYS 36 + HG3 LYS 36 OK 100 100 100 100 2.0-3.5 3.9=100 HB2 PHE 67 - HG3 LYS 36 far 0 100 0 - 9.6-10.6 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 2.3-4.1 6221=100, 6220/1.8=100...(12) H LYS 36 + HG3 LYS 36 OK 65 65 100 100 3.2-4.1 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 1.8-4.0 5.6=100 QD TYR 27 + HD2 LYS 36 OK 100 100 100 100 4.1-5.9 ~9779=84, 2.2/11160=82...(18) H GLU 37 + HD2 LYS 36 OK 65 65 100 100 1.9-4.3 4.5/707=99, 3.6/653=99...(15) Violated in 0 structures by 0.00 A. Peak 706 from aliabs.peaks (3.86, 1.73, 28.90 ppm; 5.90 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 36 + HD2 LYS 36 OK 100 100 100 100 3.8-4.1 5.3=100 HB2 SER 127 + HB2 GLU 81 OK 23 79 100 29 4.8-5.4 10265/8784=28 HB2 SER 127 - HB3 GLU 81 far 0 81 0 - 6.5-7.0 HA LEU 72 - HB3 GLU 81 far 0 93 0 - 9.4-9.6 Violated in 0 structures by 0.00 A. Peak 707 from aliabs.peaks (1.87, 1.73, 28.90 ppm; 3.36 A): 1 out of 9 assignments used, quality = 1.00: * HB2 LYS 36 + HD2 LYS 36 OK 100 100 100 100 1.9-3.5 667=100, 3.0/710=60...(18) HB3 LYS 76 - HB3 GLU 81 far 0 81 0 - 3.7-4.2 HB3 LEU 126 - HB2 GLU 81 far 0 82 0 - 4.9-5.6 HB3 LYS 76 - HB2 GLU 81 far 0 79 0 - 5.1-5.5 HB3 LEU 126 - HB3 GLU 81 far 0 85 0 - 6.3-7.0 HB3 LYS 85 - HB3 GLU 81 far 0 91 0 - 6.3-7.0 HB3 LYS 85 - HB2 GLU 81 far 0 88 0 - 7.7-8.3 HB3 GLU 28 - HD2 LYS 36 far 0 89 0 - 8.5-13.0 HB3 LYS 24 - HD2 LYS 36 far 0 76 0 - 9.1-14.3 Violated in 1 structures by 0.01 A. Peak 708 from aliabs.peaks (2.10, 1.73, 28.90 ppm; 3.91 A): 1 out of 9 assignments used, quality = 1.00: * HB3 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.2-3.7 3.6=100 HG2 PRO 33 - HD2 LYS 36 far 0 100 0 - 6.1-8.2 HG3 PRO 33 - HD2 LYS 36 far 0 95 0 - 6.8-9.0 HB VAL 73 - HB3 GLU 81 far 0 76 0 - 7.7-8.0 HB VAL 73 - HB2 GLU 81 far 0 73 0 - 8.2-8.9 HB2 GLU 131 - HB2 GLU 81 far 0 80 0 - 8.9-9.2 HB2 LEU 26 - HD2 LYS 36 far 0 83 0 - 9.2-10.6 HB2 GLU 75 - HB3 GLU 81 far 0 55 0 - 9.2-9.4 HB2 GLU 75 - HB2 GLU 81 far 0 52 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 709 from aliabs.peaks (1.40, 1.73, 28.90 ppm; 3.15 A): 1 out of 5 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 0 100 0 - 3.7-7.5 HB VAL 82 - HB3 GLU 81 far 0 89 0 - 4.7-4.8 HB VAL 82 - HB2 GLU 81 far 0 86 0 - 5.5-6.1 HB3 LEU 39 - HD2 LYS 36 far 0 68 0 - 7.4-9.0 Violated in 0 structures by 0.00 A. Peak 710 from aliabs.peaks (1.58, 1.73, 28.90 ppm; 3.24 A): 1 out of 11 assignments used, quality = 1.00: * HG3 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.5-3.0 2.9=100 HD2 LYS 85 - HB3 GLU 81 far 0 80 0 - 4.1-5.9 HD3 LYS 85 - HB3 GLU 81 far 0 91 0 - 4.1-6.1 HB2 LEU 126 - HB2 GLU 81 far 0 80 0 - 4.4-5.3 HD2 LYS 85 - HB2 GLU 81 far 0 77 0 - 5.3-7.1 HD3 LYS 85 - HB2 GLU 81 far 0 88 0 - 5.3-7.3 HB2 LEU 126 - HB3 GLU 81 far 0 83 0 - 5.8-6.8 HB2 LEU 79 - HB2 GLU 81 far 0 85 0 - 7.1-7.6 HB2 LEU 79 - HB3 GLU 81 far 0 87 0 - 7.1-7.6 HG2 ARG 109 - HB3 GLU 81 far 0 72 0 - 9.7-12.0 HG2 ARG 109 - HB2 GLU 81 far 0 69 0 - 9.9-12.3 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 7 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 - 4.1-4.2 HB VAL 80 - HB3 GLU 81 far 0 92 0 - 5.2-5.5 HD2 LYS 34 - HD2 LYS 36 far 0 63 0 - 7.0-9.1 HD3 LYS 34 - HD2 LYS 36 far 0 81 0 - 7.2-9.4 HD3 LYS 86 - HB3 GLU 81 far 0 72 0 - 9.7-11.1 HB2 ARG 124 - HB2 GLU 81 far 0 87 0 - 9.8-10.5 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 2.4-3.0 3.0=100 HE3 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PHE 67 - HD2 LYS 36 far 0 100 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 714 from aliabs.peaks (3.02, 1.73, 28.90 ppm; 4.03 A): 3 out of 5 assignments used, quality = 1.00: * HE3 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 36 + HD2 LYS 36 OK 100 100 100 100 2.4-3.0 3.0=100 HA VAL 82 + HB3 GLU 81 OK 50 50 100 99 3.8-4.0 3.2/11010=61...(22) HA VAL 82 - HB2 GLU 81 far 0 48 0 - 5.3-5.5 HB2 PHE 67 - HD2 LYS 36 far 0 100 0 - 8.3-9.7 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...(15) H LYS 36 + HD2 LYS 36 OK 65 65 100 100 1.8-4.0 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 4.3-5.1 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 2 assignments used, quality = 1.00: * HB2 LYS 36 + HD3 LYS 36 OK 100 100 100 100 3.3-4.2 3.6=100 HB3 GLU 28 - HD3 LYS 36 far 0 89 0 - 9.8-13.4 Violated in 1 structures by 0.01 A. Peak 719 from aliabs.peaks (2.10, 1.82, 28.90 ppm; 4.37 A increased from 3.68 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 36 + HD3 LYS 36 OK 100 100 100 100 3.5-4.2 3.6=100 HG2 PRO 33 - HD3 LYS 36 far 0 100 0 - 5.3-6.5 HG3 PRO 33 - HD3 LYS 36 far 0 95 0 - 5.8-7.5 Violated in 0 structures by 0.00 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 2.2-2.9 2.9=100 HB2 ARG 35 - HD3 LYS 36 far 0 100 0 - 4.3-7.0 HB3 LEU 39 - HD3 LYS 36 far 0 68 0 - 8.3-9.6 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 2.2-2.9 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 2.3-3.0 3.0=100 HB2 PHE 67 - HD3 LYS 36 far 0 100 0 - 8.8-10.1 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 2.3-3.0 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 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 728 from aliabs.peaks (3.86, 3.02, 42.13 ppm; 4.93 A): 0 out of 2 assignments used, quality = 0.00: ! HA LYS 36 - HE2 LYS 36 far 5 100 5 - 4.5-6.4 HA LYS 36 - HE3 LYS 36 far 5 100 5 - 5.0-6.3 Violated in 18 structures by 0.27 A. Peak 730 from aliabs.peaks (2.10, 3.02, 42.13 ppm; 5.29 A increased from 4.70 A): 3 out of 6 assignments used, quality = 1.00: * HB3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.9-5.4 4.8=100 HB3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 3.8-5.4 4.8=100 HG2 PRO 33 + HE3 LYS 36 OK 31 100 35 87 4.9-7.6 2.3/10798=37...(10) HG2 PRO 33 - HE2 LYS 36 far 15 100 15 - 5.1-8.6 HG3 PRO 33 - HE2 LYS 36 far 9 95 10 - 5.3-8.9 HG3 PRO 33 - HE3 LYS 36 far 9 94 10 - 5.2-7.9 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 2.1-4.0 3.9=89, ~710=41...(16) HG2 LYS 36 + HE3 LYS 36 OK 65 100 65 100 3.0-4.2 3.9=89, ~710=41...(16) HB2 ARG 35 - HE3 LYS 36 far 0 100 0 - 4.4-8.1 HB2 ARG 35 - HE2 LYS 36 far 0 100 0 - 5.6-8.5 HB3 LEU 39 - HE2 LYS 36 far 0 68 0 - 8.9-10.9 HB3 LEU 39 - HE3 LYS 36 far 0 68 0 - 9.3-11.2 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 2.0-3.5 3.9=90, 710/3.0=72...(12) HG3 LYS 36 + HE3 LYS 36 OK 95 100 95 100 2.0-4.2 3.9=90, 710/3.0=72...(12) 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 2.4-3.0 3.0=100 HD2 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.2-3.0 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 6 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 2.3-3.0 3.0=100 HD2 LYS 34 - HE3 LYS 36 far 0 63 0 - 6.9-9.5 HD2 LYS 34 - HE2 LYS 36 far 0 63 0 - 7.2-10.3 HD3 LYS 34 - HE3 LYS 36 far 0 80 0 - 7.7-10.3 HD3 LYS 34 - HE2 LYS 36 far 0 81 0 - 7.9-10.5 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): 0 out of 2 assignments used, quality = 0.00: HA LYS 36 - HE2 LYS 36 far 5 100 5 - 4.5-6.4 ! HA LYS 36 - HE3 LYS 36 far 5 100 5 - 5.0-6.3 Violated in 18 structures by 0.27 A. Peak 741 from aliabs.peaks (2.10, 3.02, 42.13 ppm; 5.29 A increased from 4.70 A): 3 out of 6 assignments used, quality = 1.00: * HB3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 3.8-5.4 4.8=100 HB3 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.9-5.4 4.8=100 HG2 PRO 33 + HE3 LYS 36 OK 31 100 35 87 4.9-7.6 2.3/10798=37...(10) HG2 PRO 33 - HE2 LYS 36 far 15 100 15 - 5.1-8.6 HG3 PRO 33 - HE3 LYS 36 far 9 95 10 - 5.2-7.9 HG3 PRO 33 - HE2 LYS 36 far 9 94 10 - 5.3-8.9 Violated in 0 structures by 0.00 A. Peak 742 from aliabs.peaks (1.40, 3.02, 42.13 ppm; 3.93 A increased from 3.70 A): 2 out of 6 assignments used, quality = 1.00: * HG2 LYS 36 + HE3 LYS 36 OK 100 100 100 100 3.0-4.2 3.9=100 HG2 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.1-4.0 3.9=100 HB2 ARG 35 - HE3 LYS 36 far 0 100 0 - 4.4-8.1 HB2 ARG 35 - HE2 LYS 36 far 0 100 0 - 5.6-8.5 HB3 LEU 39 - HE2 LYS 36 far 0 68 0 - 8.9-10.9 HB3 LEU 39 - HE3 LYS 36 far 0 68 0 - 9.3-11.2 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 2.0-3.5 3.9=90, 710/3.0=72...(12) * HG3 LYS 36 + HE3 LYS 36 OK 95 100 95 100 2.0-4.2 3.9=90, 710/3.0=72...(12) 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 2.2-3.0 3.0=100 HD2 LYS 36 + HE2 LYS 36 OK 100 100 100 100 2.4-3.0 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 6 assignments used, quality = 1.00: * HD3 LYS 36 + HE3 LYS 36 OK 100 100 100 100 2.3-3.0 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 - 6.9-9.5 HD2 LYS 34 - HE2 LYS 36 far 0 63 0 - 7.2-10.3 HD3 LYS 34 - HE3 LYS 36 far 0 81 0 - 7.7-10.3 HD3 LYS 34 - HE2 LYS 36 far 0 80 0 - 7.9-10.5 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 8 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 2.4-2.7 3.0=100 HG3 GLU 122 + HA GLU 122 OK 58 59 100 98 2.2-3.6 3.9=64, 1.8/4081=52...(12) HB3 LYS 34 - HA GLU 37 far 0 100 0 - 6.2-7.0 QE MET 59 - HA LEU 69 far 0 33 0 - 7.0-8.8 HB2 GLU 90 - HA LEU 69 far 0 41 0 - 8.1-9.9 HB2 PRO 33 - HA GLU 37 far 0 95 0 - 8.6-9.8 HB3 GLU 90 - HA LEU 69 far 0 28 0 - 8.8-9.9 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 8 assignments used, quality = 1.00: * HB3 GLU 37 + HA GLU 37 OK 100 100 100 100 2.4-2.7 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 60 62 100 98 2.2-3.6 3.9=64, 1.8/4081=52...(12) HB3 LYS 34 - HA GLU 37 far 0 99 0 - 6.2-7.0 QE MET 59 - HA LEU 69 far 0 35 0 - 7.0-8.8 HB2 GLU 90 - HA LEU 69 far 0 42 0 - 8.1-9.9 HB2 PRO 33 - HA GLU 37 far 0 92 0 - 8.6-9.8 HB3 GLU 90 - HA LEU 69 far 0 31 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 753 from aliabs.peaks (2.24, 4.03, 58.63 ppm; 3.58 A increased from 3.37 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 37 + HA GLU 37 OK 100 100 100 100 2.3-3.6 774=100, 1.8/754=67...(12) HG3 GLU 90 - HA LEU 69 far 0 30 0 - 8.2-10.9 HG3 PRO 129 - HA GLU 122 far 0 37 0 - 9.0-10.7 Violated in 1 structures by 0.00 A. Peak 754 from aliabs.peaks (2.38, 4.03, 58.63 ppm; 3.94 A increased from 3.50 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 37 + HA GLU 37 OK 100 100 100 100 2.2-4.2 3.8=100 HB ILE 91 - HA LEU 69 far 0 27 0 - 4.5-5.1 HG3 MET 59 - HA LEU 69 far 0 33 0 - 8.7-11.7 HG2 MET 59 - HA LEU 69 far 0 36 0 - 9.7-10.7 Violated in 1 structures by 0.01 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 4.6-4.8 3.2/6919=93, 4.4/8820=62...(13) H TYR 119 - HA GLU 122 far 0 52 0 - 6.9-7.3 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 2 assignments used, quality = 1.00: * H ASP 40 + HA GLU 37 OK 100 100 100 100 3.6-4.1 3.3/757=99, 3.3/883=93...(14) H LEU 72 + HA LEU 69 OK 30 30 100 100 3.8-3.9 9876/4.1=83, 3.0/6753=79...(13) Violated in 0 structures by 0.00 A. Peak 757 from aliabs.peaks (2.83, 4.03, 58.63 ppm; 4.51 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASP 40 + HA GLU 37 OK 100 100 100 100 3.4-4.2 877=100, 1.8/883=61...(10) HB3 ASP 41 - HA GLU 37 far 0 63 0 - 5.0-6.3 HB2 ASN 128 - HA GLU 122 far 0 44 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 758 from aliabs.peaks (2.75, 4.03, 58.63 ppm; 4.05 A): 2 out of 12 assignments used, quality = 0.98: * HB3 ASP 40 + HA GLU 37 OK 97 100 100 97 2.5-3.2 1.8/877=65, 883=48...(11) HB2 ASN 84 + HA GLU 81 OK 48 49 100 98 2.6-2.8 1.8/2561=66, 4.0/6919=50...(10) HB2 ASP 41 - HA GLU 37 poor 14 85 30 54 3.9-4.9 3.8/6289=36, 796/4.9=19...(4) HB3 TYR 70 - HA LEU 69 far 0 25 0 - 5.6-6.0 HB2 PHE 38 - HA GLU 37 far 0 95 0 - 5.6-6.1 HB3 GLU 120 - HA GLU 122 far 0 35 0 - 7.3-8.5 HB3 TYR 119 - HA GLU 122 far 0 35 0 - 7.7-8.1 HE3 LYS 76 - HA GLU 81 far 0 88 0 - 8.0-11.1 HE2 LYS 76 - HA LEU 69 far 0 43 0 - 8.3-10.8 HE3 LYS 76 - HA LEU 69 far 0 41 0 - 9.2-11.1 HB3 GLU 120 - HA LEU 69 far 0 22 0 - 9.2-11.2 HE2 LYS 76 - HA GLU 81 far 0 91 0 - 9.5-11.1 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 2.4-2.7 3.0=100 HD2 PRO 33 - HB2 GLU 37 far 0 65 0 - 7.5-8.8 HD2 PRO 33 - HB3 GLU 37 far 0 65 0 - 9.1-10.0 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 2.2-2.9 3.0=100 HG2 GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.7-3.0 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 2.4-2.9 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 2.2-3.9 4.6=100 H PHE 38 + HB3 GLU 37 OK 100 100 100 100 2.9-3.8 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 2.4-2.7 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 - 7.5-8.8 HD2 PRO 33 - HB3 GLU 37 far 0 65 0 - 9.1-10.0 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 2.7-3.0 3.0=100 HG2 GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.2-2.9 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 2.4-2.9 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 2.9-3.8 4.6=100 H PHE 38 + HB2 GLU 37 OK 100 100 100 100 2.2-3.9 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 2.3-3.6 753=99, 754/1.8=67...(13) HA LYS 24 - HG2 GLU 28 far 0 40 0 - 5.1-6.7 HD2 PRO 33 - HG2 GLU 37 far 0 65 0 - 7.3-8.9 HD2 PRO 33 - HG2 GLU 28 far 0 38 0 - 9.6-14.0 Violated in 1 structures by 0.00 A. Peak 775 from aliabs.peaks (2.03, 2.24, 36.00 ppm; 3.12 A): 2 out of 6 assignments used, quality = 1.00: * HB2 GLU 37 + HG2 GLU 37 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 GLU 37 + HG2 GLU 37 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 LYS 34 - HG2 GLU 37 far 5 100 5 - 3.4-6.3 HB2 PRO 33 - HG2 GLU 37 far 0 95 0 - 5.7-7.4 HB2 PRO 33 - HG2 GLU 28 far 0 61 0 - 9.1-14.8 HB VAL 63 - HG2 GLU 28 far 0 47 0 - 9.2-13.1 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 6 assignments used, quality = 1.00: * HB3 GLU 37 + HG2 GLU 37 OK 100 100 100 100 2.7-3.0 3.0=100 HB2 GLU 37 + HG2 GLU 37 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 LYS 34 - HG2 GLU 37 far 5 99 5 - 3.4-6.3 HB2 PRO 33 - HG2 GLU 37 far 0 92 0 - 5.7-7.4 HB2 PRO 33 - HG2 GLU 28 far 0 58 0 - 9.1-14.8 HB VAL 63 - HG2 GLU 28 far 0 51 0 - 9.2-13.1 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 - 4.5-8.6 HG2 GLN 25 - HG2 GLU 28 far 0 63 0 - 5.2-9.5 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 1.9-4.8 6241=100, 786/1.8=100...(8) Violated in 0 structures by 0.00 A. Peak 781 from aliabs.peaks (4.03, 2.38, 36.00 ppm; 3.96 A increased from 3.52 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 37 + HG3 GLU 37 OK 100 100 100 100 2.2-4.2 3.8=100 HD2 PRO 33 - HG3 GLU 37 far 0 65 0 - 7.0-9.7 Violated in 1 structures by 0.01 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 2.4-2.9 3.0=100 HB3 LYS 34 - HG3 GLU 37 far 5 100 5 - 3.2-7.0 HB2 PRO 33 - HG3 GLU 37 far 0 95 0 - 5.5-8.4 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 2.4-2.9 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 - 3.2-7.0 HB2 PRO 33 - HG3 GLU 37 far 0 92 0 - 5.5-8.4 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): 1 out of 2 assignments used, quality = 1.00: * H PHE 38 + HA PHE 38 OK 100 100 100 100 2.8-2.8 2.9=100 H TYR 119 - HA GLU 120 far 0 42 0 - 5.2-5.4 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 8 assignments used, quality = 1.00: * HB2 PHE 38 + HA PHE 38 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ASP 41 + HA PHE 38 OK 99 99 100 100 2.9-4.5 1.8/903=98, 3.8/6290=84...(5) HB3 ASP 40 + HA PHE 38 OK 94 95 100 100 5.2-5.8 4.4/6290=77, 758/4.9=61...(11) HB3 TYR 119 + HA GLU 120 OK 27 46 100 59 5.4-5.5 3.9/9424=58, 11104/4012=1 HE3 LYS 76 - HA TRP 88 poor 12 39 30 - 5.6-7.9 HE2 LYS 76 - HA TRP 88 far 4 36 10 - 5.7-7.2 HB3 TYR 119 - HA PHE 38 far 0 92 0 - 8.4-9.0 HB3 PHE 43 - HA PHE 38 far 0 81 0 - 9.9-10.3 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 4 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 far 0 28 0 - 5.7-6.8 HD3 ARG 109 - HA TRP 88 far 0 29 0 - 8.4-10.8 HB3 PHE 38 - HA GLU 120 far 0 55 0 - 9.3-11.5 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 3.0-3.2 3.1=100 QD PHE 38 - HA GLU 120 far 0 55 0 - 6.8-8.1 QE PHE 43 - HA PHE 38 far 0 97 0 - 7.6-8.1 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 4.9-5.0 4.7=100 QE PHE 38 - HA GLU 120 lone 7 55 100 12 5.3-6.4 4765=6, 804/4007=2, ~10760=2 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 3.8-4.1 6290=100, 3.8/903=94...(8) H GLY 77 - HA TRP 88 far 0 30 0 - 9.7-10.3 H GLY 77 - HA GLU 120 far 0 42 0 - 10.0-10.6 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 9 assignments used, quality = 1.00: * HB2 ASP 41 + HA PHE 38 OK 100 100 100 100 2.9-4.5 1.8/903=98, 3.8/6290=85...(5) HB2 PHE 38 + HA PHE 38 OK 99 99 100 100 2.3-3.0 3.0=100 HB3 ASP 40 + HA PHE 38 OK 84 85 100 100 5.2-5.8 4.4/6290=78, 2440/4.9=57...(10) HB3 ASP 41 + HA PHE 38 OK 66 68 100 97 3.0-4.6 3.8/6290=85, 903=56...(4) HB3 TYR 119 + HA GLU 120 OK 32 52 100 62 5.4-5.5 7471/9424=61, 11104/4012=1 HE3 LYS 76 - HA TRP 88 poor 11 36 30 - 5.6-7.9 HE2 LYS 76 - HA TRP 88 far 3 32 10 - 5.7-7.2 HB3 TYR 119 - HA PHE 38 far 0 98 0 - 8.4-9.0 HB3 PHE 43 - HA PHE 38 far 0 65 0 - 9.9-10.3 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 5 assignments used, quality = 1.00: * HB3 ASP 41 + HA PHE 38 OK 100 100 100 100 3.0-4.6 903=100, 3.8/6290=85...(4) HB2 ASP 41 + HA PHE 38 OK 68 68 100 100 2.9-4.5 1.8/903=98, 3.8/6290=85...(5) HB3 TYR 119 + HA GLU 120 OK 26 43 100 60 5.4-5.5 3.9/9424=59, 11104/4012=1 HB2 ASP 40 - HA PHE 38 far 0 63 0 - 6.6-7.0 HB3 TYR 119 - HA PHE 38 far 0 89 0 - 8.4-9.0 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 2.5-4.5 591=100, 9777/2.6=95...(12) HA ARG 35 - HB3 ASP 40 far 0 80 0 - 7.8-8.4 HG2 PRO 33 - HB2 PHE 38 far 0 60 0 - 8.8-9.3 HB2 LEU 26 - HB2 PHE 38 far 0 97 0 - 9.3-11.6 HB2 LEU 26 - HB3 ASP 40 far 0 74 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 800 from aliabs.peaks (4.17, 2.77, 39.24 ppm; 5.15 A): 1 out of 5 assignments used, quality = 1.00: * HA PHE 38 + HB2 PHE 38 OK 100 100 100 100 2.3-3.0 3.0=100 HA PHE 38 - HB3 ASP 40 far 4 80 5 - 5.2-5.8 HB3 SER 44 - HB3 ASP 40 far 0 75 0 - 5.5-7.5 HB2 SER 44 - HB3 ASP 40 far 0 76 0 - 5.5-6.4 HA PHE 43 - HB3 ASP 40 far 0 41 0 - 8.3-8.6 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): 1 out of 2 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 far 4 80 5 - 6.5-7.6 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 2.3-2.4 2.6=100 QD PHE 38 + HB3 ASP 40 OK 75 80 95 99 6.6-7.1 8136/3.3=92, ~6275=39...(8) QE PHE 43 + HB3 ASP 40 OK 67 74 100 91 6.2-7.1 ~4817=58, ~10488=36...(6) QE PHE 43 - HB2 PHE 38 far 0 97 0 - 7.3-8.5 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 2.6-3.9 4.4=100 H LEU 39 + HB3 ASP 40 OK 80 80 100 100 4.7-5.1 6269/3.3=100, ~6279=73...(6) 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 2.6-4.7 592=100, 9777/2.6=95...(10) HG2 PRO 33 - HB3 PHE 38 far 0 60 0 - 8.9-9.7 HB2 LEU 26 - HB3 PHE 38 far 0 97 0 - 9.2-12.0 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 1 assignment used, quality = 1.00: * H PHE 38 + HB3 PHE 38 OK 100 100 100 100 2.3-3.0 3.2=100 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 - 9.3-11.5 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 5 99 5 - 5.2-7.1 HB3 ASP 40 - HB3 PHE 38 far 0 95 0 - 6.5-7.6 HB3 TYR 119 - HB3 PHE 38 far 0 92 0 - 9.2-10.5 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 2.3-2.4 2.6=100 QE PHE 43 - HB3 PHE 38 far 0 97 0 - 7.3-8.8 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 4.4-4.4 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 2.5-4.0 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): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 39 + HA LEU 39 OK 100 100 100 100 3.0-3.0 3.0=100 QD1 LEU 29 + HA LEU 39 OK 97 100 100 97 5.8-6.4 8075/8461=72...(5) QD1 LEU 116 - HA LEU 39 far 10 68 15 - 6.3-6.8 HG3 ARG 35 - HA LEU 39 far 9 89 10 - 6.4-8.3 QG2 VAL 63 - HA LEU 39 far 0 68 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 819 from aliabs.peaks (1.38, 3.20, 57.29 ppm; 6.80 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 39 + HA LEU 39 OK 100 100 100 100 2.4-2.6 3.0=100 HG LEU 116 - HA LEU 39 far 0 65 0 - 7.5-8.0 HG2 LYS 36 - HA LEU 39 far 0 68 0 - 8.0-9.7 HB2 ARG 35 - HA LEU 39 far 0 60 0 - 8.0-8.7 HB2 LEU 69 - HA LEU 39 far 0 99 0 - 9.5-9.9 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 78 98 90 88 4.4-6.7 9899/8461=43...(12) HB3 LEU 116 - HA LEU 39 far 0 73 0 - 8.3-8.8 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): 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 HG2 LYS 36 - HB2 LEU 39 far 0 68 0 - 5.7-7.3 HB2 ARG 35 - HB2 LEU 39 far 0 60 0 - 5.9-7.0 HG LEU 116 - HB2 LEU 39 far 0 65 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 832 from aliabs.peaks (1.77, 0.98, 40.66 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 39 + HB2 LEU 39 OK 100 100 100 100 2.4-2.5 3.0=100 HB3 ARG 35 + HB2 LEU 39 OK 100 100 100 100 5.2-7.1 ~8111=75, ~10977=73...(32) HG LEU 66 - HB2 LEU 39 far 0 96 0 - 7.7-8.9 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 2.2-2.4 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): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 39 + HB2 LEU 39 OK 100 100 100 100 3.2-3.2 3.2=100 QD2 LEU 66 - HB2 LEU 39 far 0 98 0 - 5.7-7.3 Violated in 0 structures by 0.00 A. Peak 839 from aliabs.peaks (0.98, 1.38, 40.66 ppm; 5.05 A): 1 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 far 15 100 15 - 5.3-6.0 HG3 ARG 35 - HB3 LEU 39 far 0 89 0 - 5.4-7.5 QD1 LEU 116 - HB3 LEU 39 far 0 68 0 - 7.4-8.0 QG2 VAL 63 - HB3 LEU 39 far 0 68 0 - 7.5-8.2 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 3 assignments used, quality = 1.00: * HG LEU 39 + HB3 LEU 39 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 ARG 35 + HB3 LEU 39 OK 55 100 55 100 6.5-8.3 ~8111=75, ~10977=73...(31) HG LEU 66 + HB3 LEU 39 OK 43 96 45 100 6.3-7.6 ~11496=76, ~11497=72...(21) 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 2.3-2.4 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 2 assignments used, quality = 1.00: * QD2 LEU 39 + HB3 LEU 39 OK 100 100 100 100 2.2-2.4 3.2=100 QD2 LEU 66 + HB3 LEU 39 OK 98 98 100 100 4.3-6.2 ~11496=75, 10792/3.2=72...(24) Violated in 0 structures by 0.00 A. Peak 846 from aliabs.peaks (3.20, 1.77, 26.52 ppm; 6.80 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 39 + HG LEU 39 OK 100 100 100 100 3.0-3.1 3.7=100 HA VAL 73 + HG LEU 72 OK 60 60 100 100 6.2-6.3 ~2148=83, ~6759=82...(24) HA LEU 39 - HG LEU 66 poor 17 85 20 - 6.0-7.6 HG3 MET 46 - HG LEU 66 far 0 73 0 - 8.3-10.6 HD2 ARG 55 - HG LEU 66 far 0 85 0 - 8.8-13.2 HD3 ARG 55 - HG LEU 66 far 0 85 0 - 8.9-13.1 HA VAL 73 - HG LEU 95 far 0 68 0 - 9.1-9.4 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 16 assignments used, quality = 1.00: * HB2 LEU 39 + HG LEU 39 OK 100 100 100 100 2.4-2.5 3.0=100 QD1 LEU 29 + HG LEU 39 OK 96 100 100 96 3.7-4.4 ~11064=55, 863/2.1=47...(14) HG3 ARG 35 + HG LEU 39 OK 75 89 85 100 3.3-5.3 ~8111=66, 1.8/614=46...(22) QD1 LEU 29 + HG LEU 66 OK 67 85 80 99 4.6-5.7 11442/6640=64...(10) QD1 LEU 116 + HG LEU 66 OK 51 51 100 100 3.8-4.8 ~9900=73, 2.1/11089=71...(22) QG2 VAL 63 + HG LEU 66 OK 32 51 90 70 4.4-5.8 10906/11467=38...(4) QD1 LEU 116 - HG LEU 39 far 0 68 0 - 6.6-7.3 QD1 LEU 29 - HG LEU 95 far 0 68 0 - 7.0-7.6 HB2 LEU 39 - HG LEU 66 far 0 85 0 - 7.7-8.9 QG2 VAL 63 - HG LEU 39 far 0 68 0 - 7.8-8.5 QD1 LEU 116 - HG LEU 95 far 0 39 0 - 7.9-8.1 QG2 VAL 63 - HG LEU 95 far 0 39 0 - 8.1-8.7 QD1 LEU 116 - HG LEU 72 far 0 34 0 - 8.3-8.7 QD1 LEU 29 - HG LEU 72 far 0 60 0 - 8.7-9.4 HG3 ARG 35 - HG LEU 66 far 0 70 0 - 8.8-10.7 QG2 THR 51 - HG LEU 66 far 0 79 0 - 9.4-11.2 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 12 assignments used, quality = 1.00: * HB3 LEU 39 + HG LEU 39 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 69 + HG LEU 66 OK 82 82 100 100 5.1-6.2 ~8478=93, ~9890=72...(14) HB2 LEU 69 + HG LEU 95 OK 66 66 100 100 5.8-6.2 9073/2.1=100, ~8733=90...(25) HB2 ARG 35 + HG LEU 39 OK 60 60 100 100 5.2-5.9 ~8111=87, ~8100=73...(27) HG LEU 116 + HG LEU 66 OK 49 49 100 100 3.9-5.4 ~9393=99, ~9900=99...(22) HB3 LEU 39 + HG LEU 66 OK 38 85 45 100 6.3-7.6 ~11496=76, ~11497=72...(21) HG2 LYS 36 + HG LEU 39 OK 38 68 65 86 6.7-8.3 9786/9785=51...(5) HD3 LYS 76 - HG LEU 72 far 5 49 10 - 5.4-8.2 HB2 LEU 69 - HG LEU 72 far 0 58 0 - 7.6-8.0 HG LEU 116 - HG LEU 39 far 0 65 0 - 8.7-9.3 HB2 LEU 69 - HG LEU 39 far 0 99 0 - 8.9-9.4 HB VAL 82 - HG LEU 72 far 0 50 0 - 9.5-10.0 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 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 66 OK 85 85 100 100 5.3-5.9 ~11496=75...(23) Violated in 0 structures by 0.00 A. Peak 851 from aliabs.peaks (0.70, 1.77, 26.52 ppm; 4.66 A): 3 out of 11 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 3.7-4.5 11496/2.9=77...(23) QD2 LEU 66 + HG LEU 66 OK 81 81 100 100 2.1-2.1 2.1=100 QD2 LEU 66 - HG LEU 39 far 0 98 0 - 5.3-6.4 HB3 LEU 116 - HG LEU 66 far 0 56 0 - 6.6-8.1 QD2 LEU 87 - HG LEU 72 far 0 49 0 - 7.4-8.2 QD1 LEU 87 - HG LEU 72 far 0 31 0 - 7.5-7.8 QD2 LEU 66 - HG LEU 95 far 0 64 0 - 7.8-10.2 QD2 LEU 87 - HG LEU 95 far 0 56 0 - 9.5-10.9 HB3 LEU 116 - HG LEU 39 far 0 73 0 - 9.7-10.2 QD2 LEU 39 - HG LEU 95 far 0 68 0 - 9.9-10.3 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 3.4-3.7 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 - 9.3-10.0 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 2.2-2.4 3.2=100 QD1 LEU 29 + QD1 LEU 39 OK 100 100 100 100 2.2-3.0 2.1/11064=63...(25) HG3 ARG 35 + QD1 LEU 39 OK 88 89 100 100 2.1-3.8 1.8/8111=80...(26) QG2 VAL 63 - QD1 LEU 39 far 0 68 0 - 5.1-5.8 QD1 LEU 116 - QD1 LEU 39 far 0 68 0 - 6.3-6.7 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 2.3-2.4 3.2=100 HB2 ARG 35 + QD1 LEU 39 OK 60 60 100 100 4.0-5.0 2.9/8111=81, 3.0/8100=56...(28) HG2 LYS 36 - QD1 LEU 39 far 0 68 0 - 6.0-6.8 HB2 LEU 69 - QD1 LEU 39 far 0 99 0 - 7.6-8.1 HG LEU 116 - QD1 LEU 39 far 0 65 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 857 from aliabs.peaks (1.77, 0.03, 26.33 ppm; 4.25 A): 2 out of 5 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 69 100 70 100 3.2-4.9 2.9/8111=64...(27) HG LEU 66 - QD1 LEU 39 far 0 96 0 - 5.3-5.9 HD3 LYS 34 - QD1 LEU 39 far 0 63 0 - 9.5-10.2 HG2 PRO 57 - QD1 LEU 39 far 0 65 0 - 9.6-10.9 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): 1 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 far 0 98 0 - 4.2-4.8 HB3 LEU 116 - QD1 LEU 39 far 0 73 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 862 from aliabs.peaks (3.20, 0.70, 22.14 ppm; 4.31 A): 2 out of 4 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 OK 48 73 90 73 4.4-6.8 11035/10055=34...(6) HG3 MET 46 - QD2 LEU 39 far 0 92 0 - 7.3-7.9 HD3 ARG 55 - QD2 LEU 39 far 0 100 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 863 from aliabs.peaks (0.98, 0.70, 22.14 ppm; 3.78 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LEU 39 + QD2 LEU 39 OK 100 100 100 100 3.2-3.2 3.2=100 QD1 LEU 29 + QD2 LEU 39 OK 99 100 100 99 2.9-3.4 863=39, 8407/6652=35...(24) HG3 ARG 35 - QD2 LEU 39 far 0 89 0 - 4.1-5.9 QD1 LEU 116 - QD2 LEU 39 far 0 68 0 - 4.4-4.8 QG2 VAL 63 - QD2 LEU 39 far 0 68 0 - 5.4-5.9 HG12 ILE 136 - QD2 LEU 87 far 0 50 0 - 8.7-11.6 QD1 LEU 116 - QD2 LEU 87 far 0 42 0 - 9.0-11.1 QG2 THR 51 - QD2 LEU 39 far 0 97 0 - 9.2-9.7 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 9 assignments used, quality = 1.00: * HB3 LEU 39 + QD2 LEU 39 OK 100 100 100 100 2.2-2.4 3.2=100 HD3 LYS 76 + QD2 LEU 87 OK 60 60 100 100 3.3-4.9 8665/2.1=83, ~8662=67...(22) HB VAL 82 + QD2 LEU 87 OK 55 61 90 100 3.3-6.3 ~8882=69, ~8882=68...(31) HG LEU 116 - QD2 LEU 39 far 0 65 0 - 5.6-6.0 HB2 ARG 35 - QD2 LEU 39 far 0 60 0 - 6.0-6.7 HB2 LEU 69 - QD2 LEU 39 far 0 99 0 - 6.0-6.5 HG2 LYS 86 - QD2 LEU 87 far 0 63 0 - 6.3-6.7 HB2 ARG 109 - QD2 LEU 87 far 0 64 0 - 7.0-11.9 HG2 LYS 36 - QD2 LEU 39 far 0 68 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 865 from aliabs.peaks (1.77, 0.70, 22.14 ppm; 4.05 A): 2 out of 10 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 67 96 70 100 3.7-4.5 2.9/11496=62...(24) HB3 ARG 35 - QD2 LEU 39 far 0 100 0 - 4.9-6.4 HD3 LYS 86 - QD2 LEU 87 far 0 38 0 - 5.7-7.6 HB ILE 83 - QD2 LEU 87 far 0 73 0 - 6.1-8.5 HG LEU 72 - QD2 LEU 87 far 0 67 0 - 7.4-8.2 HG2 PRO 57 - QD2 LEU 39 far 0 65 0 - 8.1-9.4 HG LEU 95 - QD2 LEU 87 far 0 63 0 - 9.5-10.9 HD3 LYS 34 - QD2 LEU 39 far 0 63 0 - 9.7-10.3 HG LEU 95 - QD2 LEU 39 far 0 93 0 - 9.9-10.3 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 4.5-4.7 6282=100, 6279/3.2=99...(13) H MET 46 - QD2 LEU 39 far 0 63 0 - 8.2-8.6 H LEU 72 - QD2 LEU 87 far 0 52 0 - 8.4-9.9 H LEU 72 - QD2 LEU 39 far 0 81 0 - 8.5-9.1 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 - 7.9-8.4 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 2 assignments used, quality = 1.00: * HB2 ASP 40 + HA ASP 40 OK 100 100 100 100 2.4-2.6 3.0=100 HB3 ASP 41 - HA ASP 40 far 0 63 0 - 5.9-6.6 Violated in 0 structures by 0.00 A. Peak 872 from aliabs.peaks (2.75, 4.42, 57.18 ppm; 4.23 A): 1 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 far 0 99 0 - 4.8-5.4 HB2 ASP 41 - HA ASP 40 far 0 85 0 - 5.6-5.8 HB2 PHE 38 - HA ASP 40 far 0 95 0 - 7.7-8.6 HB3 MET 46 - HA ASP 40 far 0 60 0 - 10.0-10.9 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 3.6-3.6 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 = 0.96: * HB2 PHE 43 + HA ASP 40 OK 96 100 100 96 3.2-3.8 4.5/6340=68, 2.7/873=30...(8) HB3 TYR 115 - HA ASP 40 far 0 100 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 876 from aliabs.peaks (2.74, 4.42, 57.18 ppm; 4.52 A): 1 out of 5 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 far 0 100 0 - 4.8-5.4 HB2 ASP 41 - HA ASP 40 far 0 65 0 - 5.6-5.8 HB2 PHE 38 - HA ASP 40 far 0 81 0 - 7.7-8.6 HB3 MET 46 - HA ASP 40 far 0 81 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 877 from aliabs.peaks (4.03, 2.83, 39.41 ppm; 4.48 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 37 + HB2 ASP 40 OK 100 100 100 100 3.4-4.2 757=100, 758/1.8=78...(10) HB3 SER 138 - HB2 ASN 139 far 0 45 0 - 4.9-5.5 HB2 SER 138 - HB2 ASN 139 far 0 43 0 - 5.0-5.4 HB2 SER 103 - HB2 ASN 139 far 0 72 0 - 9.4-12.1 HA LYS 114 - HB3 ASN 54 far 0 33 0 - 9.6-12.6 HA LYS 24 - HB2 ASP 40 far 0 68 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 879 from aliabs.peaks (4.42, 2.83, 39.41 ppm; 6.01 A): 1 out of 4 assignments used, quality = 1.00: * HA ASP 40 + HB2 ASP 40 OK 100 100 100 100 2.4-2.6 3.0=100 HA ASN 84 - HB2 ASN 139 far 0 79 0 - 6.3-6.7 HA PRO 57 - HB3 ASN 54 far 0 55 0 - 8.6-10.8 HA PRO 33 - HB2 ASP 40 far 0 95 0 - 9.5-10.5 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 11 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 - 5.6-6.2 HE2 LYS 114 - HB3 ASN 54 far 0 54 0 - 6.2-11.0 HB3 ASP 137 - HB2 ASN 139 far 0 82 0 - 6.5-6.9 HB2 PHE 38 - HB2 ASP 40 far 0 95 0 - 7.2-8.3 HB3 PHE 43 - HB2 ASP 40 far 0 99 0 - 7.2-7.8 HB3 PHE 43 - HB3 ASN 54 far 0 55 0 - 7.9-9.4 HB3 MET 46 - HB3 ASN 54 far 0 28 0 - 8.9-11.8 HB2 ASN 84 - HB2 ASN 139 far 0 43 0 - 8.9-9.3 HB3 ASP 16 - HB3 ASN 54 far 0 54 0 - 9.7-18.4 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 4 assignments used, quality = 1.00: * HA GLU 37 + HB3 ASP 40 OK 100 100 100 100 2.5-3.2 877/1.8=100, 758=88...(11) HA GLU 37 + HB2 PHE 38 OK 80 80 100 100 5.6-6.1 ~6231=84, ~6237=83...(9) HD2 PRO 33 - HB2 PHE 38 far 0 45 0 - 8.8-9.6 HA LYS 114 - HB2 ASN 54 far 0 52 0 - 9.7-13.8 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 2.4-2.8 3.3=100 H ASP 40 + HB2 PHE 38 OK 80 80 100 100 5.1-6.1 6269/4.4=97, 8136/2.6=96...(12) H MET 46 - HB3 ASP 40 far 0 63 0 - 9.5-10.0 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 6 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 - 7.7-8.6 HA PRO 33 - HB2 PHE 38 far 0 71 0 - 8.1-9.2 HB THR 18 - HB2 ASN 54 far 0 81 0 - 8.7-20.6 HA PRO 33 - HB3 ASP 40 far 0 95 0 - 9.3-10.5 HA PRO 57 - HB2 ASN 54 far 0 82 0 - 9.4-11.9 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 - 4.7-5.7 HB3 ASP 41 - HB2 PHE 38 far 0 43 0 - 5.6-7.6 HB2 ASP 40 - HB2 PHE 38 far 0 80 0 - 7.2-8.3 HE3 LYS 114 - HB2 ASN 54 far 0 84 0 - 7.9-11.8 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 2.5-3.0 3.0=100 HB3 ASP 40 + HA ASP 41 OK 72 85 100 85 4.0-4.5 6296/2.9=33, ~6293=30...(7) HB3 ASP 41 + HA ASP 41 OK 68 68 100 100 2.5-3.0 3.0=100 HB3 PHE 43 - HA ASP 41 far 0 65 0 - 7.1-7.3 HB2 PHE 38 - HA ASP 41 far 0 99 0 - 8.2-8.4 HB3 TYR 119 - HA ASP 41 far 0 98 0 - 8.3-9.4 HG3 GLN 111 - HA SER 103 far 0 73 0 - 9.5-10.6 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 6 assignments used, quality = 1.00: * HB3 ASP 41 + HA ASP 41 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 ASP 41 + HA ASP 41 OK 68 68 100 100 2.5-3.0 3.0=100 HB2 ASP 40 - HA ASP 41 far 0 63 0 - 5.5-5.6 HB3 TYR 119 - HA ASP 41 far 0 89 0 - 8.3-9.4 HB3 ASN 139 - HA SER 103 far 0 80 0 - 8.7-11.0 HG3 GLN 111 - HA SER 103 far 0 71 0 - 9.5-10.6 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 = 0.99: * HB2 SER 44 + HA ASP 41 OK 91 100 100 91 2.5-3.1 3.9/894=55, 10730/2.9=46...(8) HB3 SER 44 + HA ASP 41 OK 85 100 95 90 3.3-4.7 3.9/894=55, ~10730=35...(10) HA PHE 38 - HA ASP 41 far 0 98 0 - 5.7-6.1 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 = 0.99: HB2 SER 44 + HA ASP 41 OK 91 100 100 91 2.5-3.1 3.9/894=55, 10730/2.9=46...(8) * HB3 SER 44 + HA ASP 41 OK 85 100 95 90 3.3-4.7 3.9/894=55, ~10730=35...(10) HA PHE 38 - HA ASP 41 far 0 97 0 - 5.7-6.1 Violated in 0 structures by 0.00 A. Peak 897 from aliabs.peaks (4.17, 2.77, 41.76 ppm; 4.85 A): 3 out of 8 assignments used, quality = 1.00: * HA PHE 38 + HB2 ASP 41 OK 95 100 100 95 2.9-4.5 6290/3.8=67, 796=63...(5) HA LYS 76 + HE3 LYS 76 OK 80 80 100 100 2.3-4.6 2296/3.0=87, 2307/3.0=84...(26) HA LYS 76 + HE2 LYS 76 OK 64 64 100 100 3.7-4.6 2296/3.0=87, 2307/3.0=84...(28) HB2 SER 44 - HB2 ASP 41 poor 20 98 20 - 5.0-5.8 HA TRP 88 - HE3 LYS 76 far 0 72 0 - 5.6-7.9 HA TRP 88 - HE2 LYS 76 far 0 57 0 - 5.7-7.2 HB3 SER 44 - HB2 ASP 41 far 0 97 0 - 5.8-7.6 HA PHE 43 - HB2 ASP 41 far 0 60 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 898 from aliabs.peaks (7.38, 2.77, 41.76 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * H ASP 41 + HB2 ASP 41 OK 100 100 100 100 2.2-2.5 3.8=100 H LYS 114 + HE2 LYS 114 OK 92 92 100 100 4.2-5.8 7407/3.7=99, 7406/3.7=98...(19) H GLY 77 + HE2 LYS 76 OK 31 57 55 98 6.8-7.3 6820/7.4=56, 3.6/2247=44...(10) H GLY 77 - HE3 LYS 76 poor 14 72 20 - 5.3-7.4 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 2.5-3.0 3.0=100 HA SER 44 - HB2 ASP 41 far 0 100 0 - 7.9-8.3 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 1 assignment used, quality = 1.00: * H LEU 42 + HB2 ASP 41 OK 100 100 100 100 2.6-3.9 4.5=100 Violated in 0 structures by 0.00 A. Peak 903 from aliabs.peaks (4.17, 2.80, 41.76 ppm; 4.67 A): 1 out of 4 assignments used, quality = 0.93: * HA PHE 38 + HB3 ASP 41 OK 93 100 100 93 3.0-4.6 6290/3.8=63, 796/1.8=54...(4) HB2 SER 44 - HB3 ASP 41 far 15 98 15 - 4.9-5.8 HB3 SER 44 - HB3 ASP 41 far 0 97 0 - 6.2-7.5 HA PHE 43 - HB3 ASP 41 far 0 60 0 - 7.7-8.1 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 2.6-3.6 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 2.5-3.0 3.0=100 HA SER 44 - HB3 ASP 41 far 0 100 0 - 7.6-8.2 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 2.5-3.7 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 2.8-2.8 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 3.0-3.0 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 3.1-3.4 3.7=100 QG2 THR 74 - HA LEU 42 far 0 68 0 - 9.4-10.3 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 2.2-2.4 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 4.0-4.0 3.8=100 HG2 LYS 123 - HA LEU 42 far 15 97 15 - 5.6-7.0 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 = 0.98: * HB2 PHE 45 + HA LEU 42 OK 98 100 100 98 2.1-2.7 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 - 9.6-10.8 QD1 LEU 64 - HB2 LEU 42 far 0 100 0 - 9.9-11.2 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 2 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 - 8.4-9.1 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 2.2-2.4 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 2.4-2.6 3.1=100 HG2 LYS 123 - HB2 LEU 42 lone 2 97 95 2 6.0-7.2 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; 2.66 A increased from 2.50 A): 1 out of 2 assignments used, quality = 0.87: * HG LEU 42 + HB3 LEU 42 OK 87 100 100 87 2.5-2.6 3.0=71, 6314/3.8=17...(8) QG2 THR 74 - HB3 LEU 42 far 0 68 0 - 9.6-10.3 Violated in 0 structures by 0.00 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 3.2-3.2 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 2.1-2.3 3.1=100 HG2 LYS 123 - HB3 LEU 42 far 0 97 0 - 7.6-8.9 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 2 assignments used, quality = 1.00: * H LEU 42 + HG LEU 42 OK 100 100 100 100 4.1-4.4 6314=100, 3.8/934=81...(9) H LEU 69 + QD1 LEU 95 OK 98 98 100 100 3.6-4.2 8466/2.1=95, 2.9/9066=73...(13) 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 9 assignments used, quality = 0.99: * HB3 LEU 42 + HG LEU 42 OK 92 100 100 92 2.5-2.6 934=83, 3.8/6314=14...(7) QD2 LEU 97 + QD1 LEU 95 OK 69 85 95 86 2.1-2.8 11016/2.1=21...(24) QD1 LEU 97 + QD1 LEU 95 OK 58 66 100 88 1.7-2.0 9017/9067=21...(25) QD1 LEU 64 + QD1 LEU 95 OK 23 99 100 24 1.8-2.0 5.0/11417=6, 3.9/10093=6...(6) QD1 ILE 101 - QD1 LEU 95 far 0 69 0 - 4.7-5.1 QG2 ILE 56 - QD1 LEU 95 far 0 78 0 - 6.1-6.7 QG2 ILE 101 - QD1 LEU 95 far 0 74 0 - 6.4-7.0 QG2 ILE 56 - HG LEU 42 far 0 81 0 - 8.0-9.5 QD1 LEU 64 - HG LEU 42 far 0 100 0 - 9.4-10.7 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 - 7.3-7.7 QD1 ILE 58 - QD1 LEU 95 far 0 98 0 - 7.3-7.8 QD1 LEU 42 - QD1 LEU 95 far 0 99 0 - 9.5-9.8 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 far 0 98 0 - 5.5-5.7 QD2 LEU 42 - QD1 LEU 95 far 0 99 0 - 8.1-8.6 HG2 LYS 123 - HG LEU 42 far 0 97 0 - 8.4-9.3 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 4.2-4.3 4.4=100 H LEU 69 - QD1 LEU 42 far 0 100 0 - 8.1-8.6 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 2.2-2.4 947=100, 3.6/6329=36...(16) HB3 PHE 45 - QD1 LEU 42 far 0 83 0 - 4.6-5.2 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 2.2-2.4 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 3.2-3.2 3.2=100 QG2 ILE 56 - QD1 LEU 42 far 0 81 0 - 7.5-8.8 QD1 LEU 64 - QD1 LEU 42 far 0 100 0 - 7.8-8.8 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 - 6.7-7.1 QD1 LEU 79 - QD1 LEU 42 far 0 65 0 - 8.1-8.6 QD2 LEU 95 - QD1 LEU 42 far 0 60 0 - 9.0-9.6 QD1 LEU 95 - QD1 LEU 42 far 0 100 0 - 9.5-9.8 QD2 LEU 126 - QD1 LEU 42 far 0 85 0 - 9.8-10.9 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 2.0-2.1 2.1=100 HG2 LYS 123 - QD1 LEU 42 far 0 97 0 - 5.5-6.1 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 4.0-4.0 3.8=100 HB3 PHE 45 - QD2 LEU 42 far 0 83 0 - 6.7-7.2 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 2.4-2.6 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 4 assignments used, quality = 1.00: * HB3 LEU 42 + QD2 LEU 42 OK 100 100 100 100 2.1-2.3 3.1=100 QG2 ILE 56 - QD2 LEU 42 far 0 81 0 - 5.8-6.9 QD1 LEU 64 - QD2 LEU 42 far 0 100 0 - 6.3-7.4 QD1 LEU 97 - QD2 LEU 42 far 0 68 0 - 9.6-10.4 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 5 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 - 6.9-7.6 QD2 LEU 95 - QD2 LEU 42 far 0 60 0 - 7.7-8.3 QD1 LEU 95 - QD2 LEU 42 far 0 100 0 - 8.1-8.6 QD1 LEU 79 - QD2 LEU 42 far 0 65 0 - 8.4-9.0 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 2.0-2.1 2.1=100 QD1 ILE 58 - QD2 LEU 42 far 0 99 0 - 9.5-10.1 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): 2 out of 3 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 56 100 70 81 5.0-8.2 5569/3.1=36...(7) HB2 PHE 43 - HA PHE 45 far 0 57 0 - 7.3-7.6 Violated in 0 structures by 0.00 A. Peak 965 from aliabs.peaks (2.74, 4.20, 61.03 ppm; 5.44 A): 2 out of 9 assignments used, quality = 1.00: * HB3 PHE 43 + HA PHE 43 OK 100 100 100 100 2.4-2.5 3.0=100 HB3 MET 46 + HA PHE 43 OK 80 81 100 100 4.5-5.5 1.8/971=91, 4.2/10486=66...(14) HB3 MET 46 - HA PHE 45 far 0 39 0 - 5.9-6.6 HB2 ASP 41 - HA PHE 45 far 0 30 0 - 7.2-7.7 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 - 8.3-8.6 HB2 ASN 54 - HA PHE 43 far 0 100 0 - 8.4-10.8 HB3 ASP 40 - HA PHE 45 far 0 54 0 - 9.5-9.8 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 = 0.98: * HB2 MET 46 + HA PHE 43 OK 98 100 100 98 3.5-4.9 1084/10486=63...(14) HB2 MET 46 - HA PHE 45 far 0 57 0 - 5.9-6.6 Violated in 0 structures by 0.00 A. Peak 972 from aliabs.peaks (2.72, 4.20, 61.03 ppm; 5.40 A): 2 out of 7 assignments used, quality = 1.00: * HB3 MET 46 + HA PHE 43 OK 100 100 100 100 4.5-5.5 1.8/971=91...(14) HB3 PHE 43 + HA PHE 43 OK 81 81 100 100 2.4-2.5 3.0=100 HB3 MET 46 - HA PHE 45 far 0 57 0 - 5.9-6.6 HB3 PHE 43 - HA PHE 45 far 0 39 0 - 7.7-8.2 HB3 ASP 40 - HA PHE 43 far 0 60 0 - 8.3-8.6 HB2 ASN 54 - HA PHE 43 far 0 83 0 - 8.4-10.8 HB3 ASP 40 - HA PHE 45 far 0 27 0 - 9.5-9.8 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 6 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 - 6.0-6.6 HB2 ASP 41 - HB2 PHE 43 far 0 65 0 - 7.1-7.7 HB3 MET 46 - HB2 PHE 43 far 0 81 0 - 7.3-8.3 HB2 ASN 54 - HB2 PHE 43 far 0 100 0 - 8.5-11.3 HB2 PHE 38 - HB2 PHE 43 far 0 81 0 - 9.4-10.6 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 2.4-2.5 3.0=100 HA LYS 93 + HB2 ASN 96 OK 49 50 100 98 5.7-6.3 9085/3.0=85...(4) HA LEU 64 - HB2 ASN 96 far 0 61 0 - 7.6-8.7 HA PHE 45 - HB3 PHE 43 far 0 83 0 - 7.7-8.2 HA PHE 38 - HB3 PHE 43 far 0 60 0 - 9.9-10.3 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 - 6.4-10.0 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 2.3-2.7 3.0=100 * HB2 SER 44 + HA SER 44 OK 100 100 100 100 3.0-3.0 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 2.3-2.7 3.0=100 HB2 SER 44 + HA SER 44 OK 100 100 100 100 3.0-3.0 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 2 assignments used, quality = 1.00: * HB2 GLN 47 + HA SER 44 OK 100 100 100 100 3.2-4.2 1099=96, 1.8/1109=73...(14) HB3 GLN 47 + HA SER 44 OK 78 78 100 100 2.0-2.7 1.8/1099=78, 4.0/6395=63...(13) 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 2.0-2.7 1109=83, 1.8/1099=77...(14) HB2 GLN 47 + HA SER 44 OK 78 78 100 100 3.2-4.2 1.8/1109=72, 1099=65...(12) Violated in 0 structures by 0.00 A. Peak 999 from aliabs.peaks (4.47, 4.16, 62.77 ppm; 3.65 A): 3 out of 4 assignments used, quality = 1.00: HA SER 44 + HB2 SER 44 OK 100 100 100 100 3.0-3.0 3.0=100 HA SER 44 + HB3 SER 44 OK 100 100 100 100 2.3-2.7 3.0=100 * HA ASP 41 + HB2 SER 44 OK 92 100 100 92 2.5-3.1 895=62, 894/3.9=39...(8) HA ASP 41 - HB3 SER 44 far 10 100 10 - 3.3-4.7 Violated in 0 structures by 0.00 A. Peak 1001 from aliabs.peaks (4.46, 4.16, 62.77 ppm; 3.65 A): 3 out of 4 assignments used, quality = 1.00: * HA SER 44 + HB2 SER 44 OK 100 100 100 100 3.0-3.0 3.0=100 HA SER 44 + HB3 SER 44 OK 100 100 100 100 2.3-2.7 3.0=100 HA ASP 41 + HB2 SER 44 OK 92 100 100 92 2.5-3.1 895=62, 894/3.9=39...(8) HA ASP 41 - HB3 SER 44 far 10 100 10 - 3.3-4.7 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): 3 out of 4 assignments used, quality = 1.00: HA SER 44 + HB3 SER 44 OK 100 100 100 100 2.3-2.7 3.0=100 HA SER 44 + HB2 SER 44 OK 100 100 100 100 3.0-3.0 3.0=100 HA ASP 41 + HB2 SER 44 OK 92 100 100 92 2.5-3.1 895=62, 894/3.9=39...(8) ! HA ASP 41 - HB3 SER 44 far 10 100 10 - 3.3-4.7 Violated in 0 structures by 0.00 A. Peak 1007 from aliabs.peaks (4.46, 4.16, 62.77 ppm; 3.65 A): 3 out of 4 assignments used, quality = 1.00: * HA SER 44 + HB3 SER 44 OK 100 100 100 100 2.3-2.7 3.0=100 HA SER 44 + HB2 SER 44 OK 100 100 100 100 3.0-3.0 3.0=100 HA ASP 41 + HB2 SER 44 OK 92 100 100 92 2.5-3.1 895=62, 894/3.9=39...(8) HA ASP 41 - HB3 SER 44 far 10 100 10 - 3.3-4.7 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 99 4.0-4.7 6359/2.8=83, 917/4.9=60...(9) 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 - 4.9-5.3 HD3 PRO 52 - HA PHE 43 far 0 48 0 - 7.5-8.4 HD3 PRO 52 - HA PHE 45 far 0 93 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 1014 from aliabs.peaks (3.45, 4.22, 60.96 ppm; 4.22 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PHE 45 + HA PHE 45 OK 100 100 100 100 2.3-2.3 3.0=100 HA LEU 42 - HA PHE 43 far 0 41 0 - 4.8-4.8 HA LEU 42 - HA PHE 45 far 0 83 0 - 5.0-5.6 HD2 PRO 98 - HA ILE 101 far 0 60 0 - 5.3-6.0 HB3 PHE 45 - HA PHE 43 far 0 57 0 - 6.5-6.9 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 2.8-3.1 3.1=100 QD PHE 45 - HA PHE 43 far 0 57 0 - 4.8-5.5 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 3.4-3.9 6355/3.6=67...(20) H ASP 40 - HA PHE 43 far 0 29 0 - 7.4-7.6 Violated in 0 structures by 0.00 A. Peak 1020 from aliabs.peaks (1.87, 4.22, 60.96 ppm; 4.36 A increased from 3.87 A): 1 out of 4 assignments used, quality = 0.93: HB3 LYS 48 + HA PHE 45 OK 93 99 95 98 3.6-5.3 6443/6431=58...(9) ! HB2 LYS 48 - HA PHE 45 far 0 100 0 - 5.1-5.7 HB3 LYS 48 - HA PHE 43 far 0 55 0 - 8.5-9.4 HB2 GLN 62 - HA ILE 101 far 0 60 0 - 9.0-11.1 Violated in 2 structures by 0.05 A. Peak 1021 from aliabs.peaks (1.87, 4.22, 60.96 ppm; 3.91 A): 2 out of 5 assignments used, quality = 0.94: * HB3 LYS 48 + HA PHE 45 OK 86 100 90 95 3.6-5.3 1148=50, 6444/6431=47...(8) HB ILE 101 + HA ILE 101 OK 57 57 100 100 3.0-3.0 3.0=100 HB2 LYS 48 - HA PHE 45 far 0 99 0 - 5.1-5.7 HB3 LYS 48 - HA PHE 43 far 0 57 0 - 8.5-9.4 HB2 GLN 62 - HA ILE 101 far 0 75 0 - 9.0-11.1 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 2.1-2.7 918=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 74 83 95 94 4.9-5.3 4.9/918=56, 3.6/11210=41...(7) 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 2.1-2.7 918=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 2.3-2.4 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 2.3-2.3 3.0=100 HA PHE 43 + HB3 PHE 45 OK 77 83 100 93 6.5-6.9 1024/1.8=42, 4580/2.4=41...(6) 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 2.4-2.5 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 2.2-2.5 3.0=100 HB3 PHE 43 - HA MET 46 far 0 81 0 - 7.5-8.2 HB3 CYS 121 - HA MET 46 far 0 92 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 1044 from aliabs.peaks (2.40, 3.91, 56.95 ppm; 4.78 A): 2 out of 5 assignments used, quality = 1.00: * HG2 MET 46 + HA MET 46 OK 100 100 100 100 3.8-3.9 4.1=100 QE MET 46 + HA MET 46 OK 78 78 100 100 3.9-4.5 5.2=76, 1084/3.0=59...(15) HB3 PRO 118 - HA MET 46 far 0 92 0 - 5.3-7.0 HG3 GLN 47 - HA MET 46 far 0 71 0 - 5.8-6.7 HG2 GLN 47 - HA MET 46 far 0 71 0 - 6.8-7.6 Violated in 0 structures by 0.00 A. Peak 1045 from aliabs.peaks (3.21, 3.91, 56.95 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: * HG3 MET 46 + HA MET 46 OK 100 100 100 100 2.7-3.7 4.1=100 HB3 TYR 117 - HA MET 46 far 0 100 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 1046 from aliabs.peaks (2.42, 3.91, 56.95 ppm; 4.80 A): 2 out of 5 assignments used, quality = 1.00: * QE MET 46 + HA MET 46 OK 100 100 100 100 3.9-4.5 1083=100, 1084/3.0=87...(15) HG2 MET 46 + HA MET 46 OK 78 78 100 100 3.8-3.9 4.1=100 HB3 PRO 118 - HA MET 46 far 0 99 0 - 5.3-7.0 HG3 GLN 47 - HA MET 46 far 0 100 0 - 5.8-6.7 HG2 GLN 47 - HA MET 46 far 0 100 0 - 6.8-7.6 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 3 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 far 0 87 0 - 7.6-8.5 HA TYR 112 - HB2 MET 46 far 0 89 0 - 9.6-11.5 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 28 81 35 100 5.1-7.2 3.0/971=90, ~9187=48...(17) HB2 ASN 54 - HB2 MET 46 far 0 83 0 - 7.9-13.0 HB3 GLU 120 - HB2 MET 46 far 0 100 0 - 9.0-12.7 HB3 ASP 16 - HB3 PRO 57 far 0 84 0 - 9.0-16.2 HB3 CYS 121 - HB2 MET 46 far 0 92 0 - 9.7-15.4 HB2 ASN 54 - HB3 PRO 57 far 0 82 0 - 9.8-12.3 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 8 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 - 4.9-8.9 HB3 PRO 118 - HB2 MET 46 far 0 92 0 - 5.5-9.2 HG3 MET 59 - HB3 PRO 57 far 0 100 0 - 5.7-8.6 HG3 GLN 47 - HB2 MET 46 far 0 71 0 - 5.9-8.1 HG2 GLN 47 - HB2 MET 46 far 0 71 0 - 6.7-8.5 QE MET 46 - HB3 PRO 57 far 0 77 0 - 8.4-9.4 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 8 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 HG2 MET 59 - HB3 PRO 57 far 4 72 5 - 4.9-8.9 HB3 PRO 118 - HB2 MET 46 far 0 99 0 - 5.5-9.2 HG3 MET 59 - HB3 PRO 57 far 0 79 0 - 5.7-8.6 HG3 GLN 47 - HB2 MET 46 far 0 100 0 - 5.9-8.1 HG2 GLN 47 - HB2 MET 46 far 0 100 0 - 6.7-8.5 QE MET 46 - HB3 PRO 57 far 0 100 0 - 8.4-9.4 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 1 assignment used, quality = 1.00: * HB2 MET 46 + HB3 MET 46 OK 100 100 100 100 1.8-1.8 1.8=100 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): 2 out of 5 assignments used, quality = 1.00: * HG2 MET 46 + HB3 MET 46 OK 100 100 100 100 2.3-3.0 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 poor 12 92 25 50 5.2-7.6 ~11504=20, ~3926=9...(8) HG3 GLN 47 - HB3 MET 46 far 0 71 0 - 7.0-8.1 HG2 GLN 47 - HB3 MET 46 far 0 71 0 - 7.3-8.5 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 2.3-3.0 3.0=100 HB3 PRO 118 - HB3 MET 46 far 0 99 0 - 5.2-7.6 HG3 GLN 47 - HB3 MET 46 far 0 100 0 - 7.0-8.1 HG2 GLN 47 - HB3 MET 46 far 0 100 0 - 7.3-8.5 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 - 7.1-9.0 HD3 ARG 55 - HG2 MET 46 far 0 87 0 - 8.8-15.2 HD2 ARG 55 - HG2 MET 46 far 0 95 0 - 9.5-15.7 HB3 TYR 117 - HG2 MET 46 far 0 100 0 - 9.6-10.2 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 2.7-3.7 4.1=100 HA TYR 112 - HG3 MET 46 far 0 89 0 - 9.9-11.0 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 2.5-3.0 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 6 assignments used, quality = 1.00: * HB3 MET 46 + HG3 MET 46 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 PHE 43 + HG3 MET 46 OK 81 81 100 100 4.3-6.1 ~971=69, ~9187=68...(17) HB3 GLU 120 - HG3 MET 46 far 0 100 0 - 9.3-11.8 HB3 TYR 70 - HG3 MET 46 far 0 100 0 - 9.6-11.3 HB3 ASP 40 - HG3 MET 46 far 0 60 0 - 9.7-10.5 HB2 ASN 54 - HG3 MET 46 far 0 83 0 - 9.9-12.5 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 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 78 78 100 100 3.4-3.4 3.3=100 HG3 GLN 47 - HG3 MET 46 far 0 71 0 - 6.1-8.0 HG2 GLN 47 - HG3 MET 46 far 0 71 0 - 6.8-8.5 HB3 PRO 118 - HG3 MET 46 far 0 92 0 - 7.4-8.5 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): 2 out of 5 assignments used, quality = 1.00: * QE MET 46 + HG3 MET 46 OK 100 100 100 100 3.4-3.4 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 far 0 100 0 - 6.1-8.0 HG2 GLN 47 - HG3 MET 46 far 0 100 0 - 6.8-8.5 HB3 PRO 118 - HG3 MET 46 far 0 99 0 - 7.4-8.5 Violated in 0 structures by 0.00 A. Peak 1082 from aliabs.peaks (8.55, 2.42, 18.74 ppm; 4.72 A increased from 4.44 A): 1 out of 2 assignments used, quality = 1.00: * H MET 46 + QE MET 46 OK 100 100 100 100 4.2-4.6 9795/3.3=75, 6388/3.3=75...(15) H ASP 40 - QE MET 46 far 0 63 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 1083 from aliabs.peaks (3.91, 2.42, 18.74 ppm; 4.65 A increased from 4.14 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 46 + QE MET 46 OK 100 100 100 100 3.9-4.5 3.0/1084=84, 3.0/1085=81...(15) HA TYR 112 - QE MET 46 far 0 89 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 1084 from aliabs.peaks (2.19, 2.42, 18.74 ppm; 3.49 A): 1 out of 3 assignments used, quality = 0.97: * HB2 MET 46 + QE MET 46 OK 97 100 100 97 1.9-3.1 1.8/1085=67, 4.2=58...(11) HB2 MET 113 - QE MET 46 far 0 100 0 - 7.5-8.5 HB3 PRO 57 - QE MET 46 far 0 100 0 - 8.4-9.4 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 6 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 0 81 0 - 4.7-5.8 HB2 ASN 54 - QE MET 46 far 0 83 0 - 5.9-8.3 HG3 MET 113 - QE MET 46 far 0 73 0 - 8.6-9.4 HB3 TYR 70 - QE MET 46 far 0 100 0 - 8.8-9.2 HB3 GLU 120 - QE MET 46 far 0 100 0 - 8.9-9.5 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 3.4-3.4 3.3=100 HD3 ARG 55 - QE MET 46 far 0 87 0 - 5.7-11.1 HB3 TYR 117 - QE MET 46 far 0 100 0 - 6.1-6.6 HD2 ARG 55 - QE MET 46 far 0 95 0 - 6.5-11.5 HA LEU 39 - QE MET 46 far 0 92 0 - 7.5-8.0 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 2 assignments used, quality = 1.00: * HB2 GLN 47 + HA GLN 47 OK 100 100 100 100 2.2-2.3 2.9=100 HB3 GLN 47 + HA GLN 47 OK 78 78 100 100 2.7-3.0 2.9=100 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 2.7-3.0 2.9=100 HB2 GLN 47 + HA GLN 47 OK 78 78 100 100 2.2-2.3 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): 3 out of 5 assignments used, quality = 1.00: HG3 GLN 47 + HA GLN 47 OK 100 100 100 100 3.4-3.7 3.6=100 * HG2 GLN 47 + HA GLN 47 OK 65 100 65 100 2.9-4.2 3.6=100 HG2 MET 46 + HA GLN 47 OK 26 71 50 74 3.4-6.0 6402/2.9=25, ~6400=21...(12) QE MET 46 - HA GLN 47 far 0 100 0 - 4.4-5.5 HB3 PRO 118 - HA GLN 47 far 0 97 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 1095 from aliabs.peaks (2.42, 3.81, 59.57 ppm; 3.68 A): 3 out of 5 assignments used, quality = 1.00: * HG3 GLN 47 + HA GLN 47 OK 100 100 100 100 3.4-3.7 3.6=100 HG2 GLN 47 + HA GLN 47 OK 65 100 65 100 2.9-4.2 3.6=100 HG2 MET 46 + HA GLN 47 OK 26 71 50 74 3.4-6.0 6402/2.9=25, ~6400=21...(12) QE MET 46 - HA GLN 47 far 0 100 0 - 4.4-5.5 HB3 PRO 118 - HA GLN 47 far 0 97 0 - 9.6-11.5 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 = 1.00: * HA SER 44 + HB2 GLN 47 OK 100 100 100 100 3.2-4.2 6395/4.0=64, 997=56...(14) HA ASP 41 - HB2 GLN 47 far 0 100 0 - 8.7-9.8 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 2.2-2.3 2.9=100 HA3 GLY 50 - HB2 GLN 47 far 0 90 0 - 5.5-8.2 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): 2 out of 4 assignments used, quality = 1.00: * HG2 GLN 47 + HB2 GLN 47 OK 100 100 100 100 2.4-2.5 3.0=100 HG3 GLN 47 + HB2 GLN 47 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 MET 46 - HB2 GLN 47 poor 12 71 40 42 4.0-6.8 6402/4.0=22...(4) QE MET 46 - HB2 GLN 47 far 0 100 0 - 5.1-6.7 Violated in 0 structures by 0.00 A. Peak 1105 from aliabs.peaks (2.42, 2.36, 28.08 ppm; 3.94 A): 2 out of 4 assignments used, quality = 1.00: HG2 GLN 47 + HB2 GLN 47 OK 100 100 100 100 2.4-2.5 3.0=100 * HG3 GLN 47 + HB2 GLN 47 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 MET 46 - HB2 GLN 47 poor 12 71 40 42 4.0-6.8 6402/4.0=22...(4) QE MET 46 - HB2 GLN 47 far 0 100 0 - 5.1-6.7 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 2.0-2.7 6395/4.0=69...(14) HA ASP 41 - HB3 GLN 47 far 0 100 0 - 7.3-8.1 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 2.7-3.0 2.9=100 HA3 GLY 50 - HB3 GLN 47 far 0 90 0 - 6.5-8.5 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): 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 2.3-2.6 3.0=100 HG2 MET 46 - HB3 GLN 47 poor 11 71 35 43 3.9-5.7 6402/4.0=22, 5.1/1118=11...(4) QE MET 46 - HB3 GLN 47 far 0 100 0 - 5.5-6.4 Violated in 0 structures by 0.00 A. Peak 1115 from aliabs.peaks (2.42, 2.33, 28.08 ppm; 3.94 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 2.3-2.6 3.0=100 HG2 MET 46 - HB3 GLN 47 poor 11 71 35 43 3.9-5.7 6402/4.0=22, 5.1/1118=11...(4) QE MET 46 - HB3 GLN 47 far 0 100 0 - 5.5-6.4 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 + HG3 GLN 47 OK 100 100 100 100 3.2-4.1 4.9=100 * H GLN 47 + HG2 GLN 47 OK 100 100 100 100 4.2-4.5 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 4 assignments used, quality = 1.00: HA GLN 47 + HG3 GLN 47 OK 100 100 100 100 3.4-3.7 3.6=100 * HA GLN 47 + HG2 GLN 47 OK 70 100 70 100 2.9-4.2 3.6=100 HA3 GLY 50 - HG2 GLN 47 far 0 90 0 - 5.1-7.3 HA3 GLY 50 - HG3 GLN 47 far 0 90 0 - 5.7-8.1 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 4 assignments used, quality = 1.00: * HB2 GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 GLN 47 + HG3 GLN 47 OK 100 100 100 100 3.0-3.0 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 2.3-2.6 3.0=100 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 2.3-2.6 3.0=100 HB2 GLN 47 + HG2 GLN 47 OK 78 78 100 100 2.4-2.5 3.0=100 HB2 GLN 47 + HG3 GLN 47 OK 78 78 100 100 3.0-3.0 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 + HG3 GLN 47 OK 100 100 100 100 3.2-4.1 4.9=100 H GLN 47 + HG2 GLN 47 OK 100 100 100 100 4.2-4.5 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 4 assignments used, quality = 1.00: * HA GLN 47 + HG3 GLN 47 OK 100 100 100 100 3.4-3.7 3.6=100 HA GLN 47 + HG2 GLN 47 OK 70 100 70 100 2.9-4.2 3.6=100 HA3 GLY 50 - HG2 GLN 47 far 0 90 0 - 5.1-7.3 HA3 GLY 50 - HG3 GLN 47 far 0 90 0 - 5.7-8.1 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 4 assignments used, quality = 1.00: HB2 GLN 47 + HG2 GLN 47 OK 100 100 100 100 2.4-2.5 3.0=100 * HB2 GLN 47 + HG3 GLN 47 OK 100 100 100 100 3.0-3.0 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 2.3-2.6 3.0=100 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 2.3-2.6 3.0=100 HB2 GLN 47 + HG2 GLN 47 OK 78 78 100 100 2.4-2.5 3.0=100 HB2 GLN 47 + HG3 GLN 47 OK 78 78 100 100 3.0-3.0 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 2.4-2.7 3.0=100 HB3 LYS 48 + HA LYS 48 OK 99 99 100 100 2.3-3.0 3.0=100 HB3 LYS 76 - HA GLU 75 far 0 64 0 - 5.7-5.8 HB3 LEU 126 - HA GLU 75 far 0 66 0 - 8.4-9.2 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 2.3-3.0 3.0=100 HB2 LYS 48 + HA LYS 48 OK 99 99 100 100 2.4-2.7 3.0=100 HB3 LYS 76 - HA GLU 75 far 0 56 0 - 5.7-5.8 HB3 LEU 126 - HA GLU 75 far 0 59 0 - 8.4-9.2 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 2 assignments used, quality = 0.95: * HG2 LYS 48 + HA LYS 48 OK 95 100 95 100 2.2-3.9 1173=100, 1.8/1184=65...(32) HG LEU 126 - HA GLU 75 far 0 48 0 - 7.8-8.3 Violated in 1 structures by 0.03 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 2.8-3.6 1184=100, 1.8/1173=83...(31) HG3 ARG 49 - HA LYS 48 far 0 100 0 - 4.8-7.0 HB2 LEU 87 - HA GLU 75 far 0 67 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 1143 from aliabs.peaks (1.67, 3.96, 59.08 ppm; 4.74 A increased from 3.99 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 48 + HA LYS 48 OK 100 100 100 100 3.0-4.8 3.0/1173=89, 3.0/1184=87...(43) HD3 LYS 48 + HA LYS 48 OK 94 99 95 100 3.3-5.3 3.0/1173=89, 3.0/1184=87...(43) HG2 ARG 124 - HA GLU 75 far 0 63 0 - 7.0-7.8 HB VAL 71 - HA GLU 75 far 0 69 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 1144 from aliabs.peaks (1.67, 3.96, 59.08 ppm; 4.69 A increased from 3.95 A): 2 out of 4 assignments used, quality = 1.00: HD2 LYS 48 + HA LYS 48 OK 99 99 100 100 3.0-4.8 3.0/1173=88, 3.0/1184=86...(43) * HD3 LYS 48 + HA LYS 48 OK 95 100 95 100 3.3-5.3 3.0/1173=88, 3.0/1184=86...(43) HG2 ARG 124 - HA GLU 75 far 0 53 0 - 7.0-7.8 HB VAL 71 - HA GLU 75 far 0 66 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 1145 from aliabs.peaks (2.95, 3.96, 59.08 ppm; 6.25 A increased from 5.00 A): 3 out of 5 assignments used, quality = 1.00: * HE2 LYS 48 + HA LYS 48 OK 100 100 100 100 4.9-6.2 6.0=100 HE3 LYS 48 + HA LYS 48 OK 100 100 100 100 4.8-6.4 6.0=100 HA VAL 71 + HA GLU 75 OK 34 34 100 100 5.9-6.2 3.2/8510=75, ~8631=64...(10) HE2 LYS 85 - HA GLU 75 far 0 69 0 - 8.5-12.6 HE3 LYS 85 - HA GLU 75 far 0 66 0 - 8.8-13.0 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 4.8-6.4 6.0=100 HE2 LYS 48 + HA LYS 48 OK 100 100 100 100 4.9-6.2 6.0=100 HE2 LYS 85 - HA GLU 75 far 0 69 0 - 8.5-12.6 HE3 LYS 85 - HA GLU 75 far 0 68 0 - 8.8-13.0 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 6 assignments used, quality = 0.89: HA PHE 45 + HB3 LYS 48 OK 67 98 70 97 3.6-5.3 1020=75, 6431/6443=45...(8) HA LYS 85 + HB3 LYS 85 OK 65 65 100 100 2.2-2.4 2.9=100 ! HA PHE 45 - HB2 LYS 48 far 0 100 0 - 5.1-5.7 HA PHE 43 - HB3 LYS 48 far 0 78 0 - 8.5-9.4 HA LYS 85 - HB3 LYS 76 far 0 76 0 - 8.7-9.6 HA PHE 67 - HB2 LYS 36 far 0 81 0 - 9.9-11.0 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 2.4-2.7 3.0=100 HA LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.3-3.0 3.0=100 HA GLU 75 - HB3 LYS 76 far 0 70 0 - 5.7-5.8 HA LYS 86 - HB3 LYS 85 far 0 61 0 - 5.9-6.4 HA LYS 86 - HB3 LYS 76 far 0 71 0 - 8.9-9.1 HA LEU 29 - HB2 LYS 36 far 0 76 0 - 9.8-10.6 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 7 assignments used, quality = 1.00: * HG2 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.2-3.0 2.9=100 HG3 LYS 86 - HB3 LYS 85 far 0 51 0 - 4.9-7.3 HG12 ILE 91 - HB3 LYS 76 far 0 85 0 - 5.4-5.8 HG2 LYS 24 - HB2 LYS 36 far 0 92 0 - 7.4-10.1 HG12 ILE 91 - HB3 LYS 85 far 0 74 0 - 8.8-9.6 HG LEU 126 - HB3 LYS 76 far 0 62 0 - 9.2-9.5 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 2.2-3.0 2.9=100 HG3 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.5-3.0 2.9=100 HG3 ARG 49 + HB3 LYS 48 OK 65 98 95 70 2.8-8.3 6467/4.3=46...(5) HB2 LEU 87 + HB3 LYS 85 OK 65 72 90 100 3.2-6.4 10770=44, ~10065=40...(25) HG3 ARG 49 + HB2 LYS 48 OK 41 100 60 69 3.7-7.2 6467/4.3=46, 3493/3.8=22...(5) HB2 LEU 87 - HB3 LYS 76 far 0 83 0 - 4.4-6.7 HD2 LYS 24 - HB2 LYS 36 far 0 82 0 - 7.2-11.4 HB2 LEU 79 - HB3 LYS 76 far 0 66 0 - 7.9-8.1 HG3 LYS 34 - HB2 LYS 36 far 0 82 0 - 8.7-9.5 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 2.1-4.1 3.6=100 HD3 LYS 48 + HB2 LYS 48 OK 99 99 100 100 2.7-3.7 3.6=100 HD2 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.3-3.5 3.6=100 HD3 LYS 48 + HB3 LYS 48 OK 96 96 100 100 2.0-4.1 3.6=100 HB3 LEU 26 - HB2 LYS 36 far 0 74 0 - 6.7-8.3 HG2 ARG 89 - HB3 LYS 85 far 0 74 0 - 8.0-11.1 HG2 ARG 124 - HB3 LYS 76 far 0 79 0 - 9.1-10.4 HB VAL 71 - HB3 LYS 76 far 0 85 0 - 9.1-9.6 HG2 ARG 89 - HB3 LYS 76 far 0 85 0 - 9.3-12.0 HG LEU 26 - HB2 LYS 36 far 0 63 0 - 9.4-10.9 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 11 assignments used, quality = 1.00: * HD3 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.7-3.7 3.6=100 HD2 LYS 48 + HB2 LYS 48 OK 99 99 100 100 2.1-4.1 3.6=100 HD3 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.0-4.1 3.6=100 HD2 LYS 48 + HB3 LYS 48 OK 96 96 100 100 2.3-3.5 3.6=100 HD2 LYS 86 - HB3 LYS 85 far 0 39 0 - 6.0-7.0 HB3 LEU 26 - HB2 LYS 36 far 0 58 0 - 6.7-8.3 HG2 ARG 89 - HB3 LYS 85 far 0 72 0 - 8.0-11.1 HG2 ARG 124 - HB3 LYS 76 far 0 68 0 - 9.1-10.4 HB VAL 71 - HB3 LYS 76 far 0 83 0 - 9.1-9.6 HG2 ARG 89 - HB3 LYS 76 far 0 83 0 - 9.3-12.0 HG LEU 26 - HB2 LYS 36 far 0 77 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 1157 from aliabs.peaks (2.95, 1.87, 31.89 ppm; 5.97 A): 7 out of 12 assignments used, quality = 1.00: * HE2 LYS 48 + HB2 LYS 48 OK 100 100 100 100 3.6-4.9 4.9=100 HE3 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.8-5.4 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 98 98 100 100 3.4-4.6 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.9-4.6 4.9=100 HB3 TYR 27 + HB2 LYS 36 OK 76 76 100 100 3.9-5.6 3.0/10970=75, ~10971=63...(19) HE2 LYS 85 + HB3 LYS 85 OK 74 74 100 100 2.2-4.0 4.8=100 HE3 LYS 85 + HB3 LYS 85 OK 72 72 100 100 2.0-4.5 4.8=100 HE2 LYS 85 - HB3 LYS 76 far 8 85 10 - 4.3-8.7 HE3 LYS 85 - HB3 LYS 76 far 8 83 10 - 4.9-8.7 HA VAL 71 - HB3 LYS 76 far 0 45 0 - 8.3-8.8 HB2 ASP 30 - HB2 LYS 36 far 0 69 0 - 8.6-10.7 HB3 PHE 67 - HB2 LYS 36 far 0 92 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 1158 from aliabs.peaks (2.95, 1.87, 31.89 ppm; 5.89 A): 7 out of 11 assignments used, quality = 1.00: * HE3 LYS 48 + HB2 LYS 48 OK 100 100 100 100 2.8-5.4 4.9=100 HE2 LYS 48 + HB2 LYS 48 OK 100 100 100 100 3.6-4.9 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 98 98 100 100 2.9-4.6 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 98 98 100 100 3.4-4.6 4.9=100 HE2 LYS 85 + HB3 LYS 85 OK 74 74 100 100 2.2-4.0 4.8=100 HE3 LYS 85 + HB3 LYS 85 OK 74 74 100 100 2.0-4.5 4.8=100 HB3 TYR 27 + HB2 LYS 36 OK 67 67 100 100 3.9-5.6 3.0/10970=73, ~10971=62...(19) HE2 LYS 85 - HB3 LYS 76 far 8 85 10 - 4.3-8.7 HE3 LYS 85 - HB3 LYS 76 far 8 85 10 - 4.9-8.7 HB2 ASP 30 - HB2 LYS 36 far 0 60 0 - 8.6-10.7 HB3 PHE 67 - HB2 LYS 36 far 0 91 0 - 8.9-9.6 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 7 assignments used, quality = 0.96: * HA PHE 45 + HB3 LYS 48 OK 68 100 70 97 3.6-5.3 1020=74, 6431/6444=45...(8) HA LYS 93 + HB3 LYS 93 OK 67 67 100 100 2.6-2.7 3.0=100 HA LYS 85 + HB3 LYS 85 OK 58 58 100 100 2.2-2.4 2.9=100 HA PHE 45 - HB2 LYS 48 far 0 98 0 - 5.1-5.7 HA PHE 43 - HB3 LYS 48 far 0 83 0 - 8.5-9.4 HA LYS 85 - HB3 LYS 76 far 0 58 0 - 8.7-9.6 HA PHE 67 - HB2 LYS 36 far 0 85 0 - 9.9-11.0 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 2.3-3.0 3.0=100 HA LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.4-2.7 3.0=100 HA3 GLY 94 - HB3 LYS 93 far 0 66 0 - 5.6-5.8 HA GLU 75 - HB3 LYS 76 far 0 53 0 - 5.7-5.8 HA LYS 86 - HB3 LYS 85 far 0 54 0 - 5.9-6.4 HA LYS 86 - HB3 LYS 76 far 0 54 0 - 8.9-9.1 HA LEU 29 - HB2 LYS 36 far 0 80 0 - 9.8-10.6 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 9 assignments used, quality = 1.00: * HG2 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.3-3.0 2.9=100 HG3 LYS 93 + HB3 LYS 93 OK 36 36 100 100 2.6-2.9 2.9=100 HG3 LYS 86 - HB3 LYS 85 far 0 44 0 - 4.9-7.3 HG12 ILE 91 - HB3 LYS 76 far 0 66 0 - 5.4-5.8 HG12 ILE 91 - HB3 LYS 93 far 0 68 0 - 7.0-7.3 HG2 LYS 24 - HB2 LYS 36 far 0 96 0 - 7.4-10.1 HG12 ILE 91 - HB3 LYS 85 far 0 65 0 - 8.8-9.6 HG LEU 126 - HB3 LYS 76 far 0 47 0 - 9.2-9.5 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 2.5-3.0 2.9=100 HG3 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.2-3.0 2.9=100 HG3 ARG 49 + HB3 LYS 48 OK 64 100 95 67 2.8-8.3 6467/4.3=44...(4) HB2 LEU 87 + HB3 LYS 85 OK 57 64 90 99 3.2-6.4 ~10065=38, 10770=34...(25) HG3 ARG 49 + HB2 LYS 48 OK 30 98 45 67 3.7-7.2 6467/4.3=44, 3493/3.8=21...(5) HB2 LEU 87 - HB3 LYS 76 far 0 65 0 - 4.4-6.7 HD2 LYS 24 - HB2 LYS 36 far 0 87 0 - 7.2-11.4 HB2 LEU 97 - HB3 LYS 93 far 0 64 0 - 7.6-8.1 HB2 LEU 79 - HB3 LYS 76 far 0 50 0 - 7.9-8.1 HG3 LYS 34 - HB2 LYS 36 far 0 87 0 - 8.7-9.5 HB2 LEU 87 - HB3 LYS 93 far 0 66 0 - 8.8-10.4 HG LEU 108 - HB3 LYS 93 far 0 66 0 - 10.0-10.3 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 2.3-3.5 3.6=100 HD3 LYS 48 + HB3 LYS 48 OK 99 99 100 100 2.0-4.1 3.6=100 HD2 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.1-4.1 3.6=100 HD3 LYS 48 + HB2 LYS 48 OK 96 96 100 100 2.7-3.7 3.6=100 HD3 LYS 93 + HB3 LYS 93 OK 68 68 100 100 2.4-3.1 3.4=100 HG2 ARG 89 - HB3 LYS 93 poor 14 68 20 - 3.7-7.5 HG LEU 97 - HB3 LYS 93 far 0 53 0 - 6.6-7.0 HB3 LEU 26 - HB2 LYS 36 far 0 78 0 - 6.7-8.3 HG2 ARG 89 - HB3 LYS 85 far 0 66 0 - 8.0-11.1 HB2 MET 68 - HB3 LYS 93 far 0 66 0 - 8.6-9.2 HB2 LEU 95 - HB3 LYS 93 far 0 68 0 - 8.7-8.9 HG2 ARG 124 - HB3 LYS 76 far 0 61 0 - 9.1-10.4 HB VAL 71 - HB3 LYS 76 far 0 67 0 - 9.1-9.6 HG2 ARG 89 - HB3 LYS 76 far 0 67 0 - 9.3-12.0 HG LEU 26 - HB2 LYS 36 far 0 67 0 - 9.4-10.9 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 16 assignments used, quality = 1.00: * HD3 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.0-4.1 3.6=100 HD2 LYS 48 + HB3 LYS 48 OK 99 99 100 100 2.3-3.5 3.6=100 HD3 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.7-3.7 3.6=100 HD2 LYS 48 + HB2 LYS 48 OK 96 96 100 100 2.1-4.1 3.6=100 HD3 LYS 93 + HB3 LYS 93 OK 65 65 100 100 2.4-3.1 3.4=100 HG2 ARG 89 - HB3 LYS 93 poor 13 66 20 - 3.7-7.5 HD2 LYS 86 - HB3 LYS 85 far 0 34 0 - 6.0-7.0 HG LEU 97 - HB3 LYS 93 far 0 62 0 - 6.6-7.0 HB3 LEU 26 - HB2 LYS 36 far 0 62 0 - 6.7-8.3 HG2 ARG 89 - HB3 LYS 85 far 0 63 0 - 8.0-11.1 HB2 MET 68 - HB3 LYS 93 far 0 68 0 - 8.6-9.2 HB2 LEU 95 - HB3 LYS 93 far 0 66 0 - 8.7-8.9 HG2 ARG 124 - HB3 LYS 76 far 0 51 0 - 9.1-10.4 HB VAL 71 - HB3 LYS 76 far 0 64 0 - 9.1-9.6 HG2 ARG 89 - HB3 LYS 76 far 0 64 0 - 9.3-12.0 HG LEU 26 - HB2 LYS 36 far 0 82 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 1169 from aliabs.peaks (2.95, 1.87, 31.89 ppm; 5.88 A): 9 out of 14 assignments used, quality = 1.00: * HE2 LYS 48 + HB3 LYS 48 OK 100 100 100 100 3.4-4.6 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.9-4.6 4.9=100 HE2 LYS 48 + HB2 LYS 48 OK 98 98 100 100 3.6-4.9 4.9=100 HE3 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.8-5.4 4.9=100 HB3 TYR 27 + HB2 LYS 36 OK 80 80 100 100 3.9-5.6 3.0/10970=80, ~10971=62...(19) HE2 LYS 93 + HB3 LYS 93 OK 68 68 100 100 3.9-4.4 5.1=100 HE2 LYS 85 + HB3 LYS 85 OK 66 66 100 100 2.2-4.0 4.8=100 HE3 LYS 85 + HB3 LYS 85 OK 63 63 100 100 2.0-4.5 4.8=100 HE3 LYS 93 + HB3 LYS 93 OK 62 62 100 100 4.0-4.5 5.1=100 HE2 LYS 85 - HB3 LYS 76 far 7 66 10 - 4.3-8.7 HE3 LYS 85 - HB3 LYS 76 far 6 64 10 - 4.9-8.7 HA VAL 71 - HB3 LYS 76 far 0 33 0 - 8.3-8.8 HB2 ASP 30 - HB2 LYS 36 far 0 74 0 - 8.6-10.7 HB3 PHE 67 - HB2 LYS 36 far 0 96 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 1170 from aliabs.peaks (2.95, 1.87, 31.89 ppm; 6.23 A): 9 out of 13 assignments used, quality = 1.00: * HE3 LYS 48 + HB3 LYS 48 OK 100 100 100 100 2.9-4.6 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 100 100 100 100 3.4-4.6 4.9=100 HE3 LYS 48 + HB2 LYS 48 OK 98 98 100 100 2.8-5.4 4.9=100 HE2 LYS 48 + HB2 LYS 48 OK 98 98 100 100 3.6-4.9 4.9=100 HB3 TYR 27 + HB2 LYS 36 OK 71 71 100 100 3.9-5.6 3.0/10970=84, ~10971=68...(19) HE2 LYS 93 + HB3 LYS 93 OK 68 68 100 100 3.9-4.4 5.1=100 HE3 LYS 93 + HB3 LYS 93 OK 66 66 100 100 4.0-4.5 5.1=100 HE2 LYS 85 + HB3 LYS 85 OK 66 66 100 100 2.2-4.0 4.8=100 HE3 LYS 85 + HB3 LYS 85 OK 65 65 100 100 2.0-4.5 4.8=100 HE3 LYS 85 - HB3 LYS 76 far 10 66 15 - 4.9-8.7 HE2 LYS 85 - HB3 LYS 76 far 7 66 10 - 4.3-8.7 HB2 ASP 30 - HB2 LYS 36 far 0 64 0 - 8.6-10.7 HB3 PHE 67 - HB2 LYS 36 far 0 95 0 - 8.9-9.6 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 = 0.95: * HA LYS 48 + HG2 LYS 48 OK 95 100 95 100 2.2-3.9 1141=100, 1184/1.8=66...(32) Violated in 1 structures by 0.03 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 2.3-3.0 2.9=100 HB3 LYS 48 + HG2 LYS 48 OK 99 99 100 100 2.2-3.0 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 2.2-3.0 2.9=100 HB2 LYS 48 + HG2 LYS 48 OK 99 99 100 100 2.3-3.0 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 far 0 100 0 - 5.1-8.2 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, 5.3/1173=17...(40) HD3 LYS 48 + HG2 LYS 48 OK 99 99 100 100 2.3-3.0 3.0=99, 5.3/1173=17...(41) 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 99 100 100 99 2.3-3.0 3.0=96, 5.3/1173=17...(41) HD2 LYS 48 + HG2 LYS 48 OK 98 99 100 99 2.2-3.0 3.0=96, 5.3/1173=17...(40) Violated in 0 structures by 0.00 A. Peak 1180 from aliabs.peaks (2.95, 1.44, 25.35 ppm; 3.92 A increased from 3.48 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.1-4.2 3.6=100 HE3 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.3-4.0 3.6=100 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 2 assignments used, quality = 1.00: * HE3 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.3-4.0 3.6=100 HE2 LYS 48 + HG2 LYS 48 OK 100 100 100 100 2.1-4.2 3.6=100 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 2.8-3.6 1142=85, 1173/1.8=76...(30) Violated in 2 structures by 0.01 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 2.2-3.0 2.9=100 HB3 LYS 48 + HG3 LYS 48 OK 99 99 100 100 2.5-3.0 2.9=100 HB2 LYS 36 - HG3 LYS 34 far 0 79 0 - 8.7-9.5 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 2.5-3.0 2.9=100 HB2 LYS 48 + HG3 LYS 48 OK 99 99 100 100 2.2-3.0 2.9=100 HB2 LYS 36 - HG3 LYS 34 far 0 80 0 - 8.7-9.5 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 2.4-3.0 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 - 9.7-10.7 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 2.4-3.0 3.0=100 HB VAL 71 - HG3 LYS 34 far 0 78 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 1191 from aliabs.peaks (2.95, 1.61, 25.35 ppm; 3.58 A increased from 3.37 A): 2 out of 5 assignments used, quality = 1.00: * HE2 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.2-3.6 3.6=100 HE3 LYS 48 + HG3 LYS 48 OK 95 100 95 100 2.0-4.1 3.6=100 HB2 ASP 30 - HG3 LYS 34 far 0 58 0 - 6.9-8.3 HB3 PHE 67 - HG3 LYS 34 far 0 80 0 - 9.1-9.8 HA VAL 71 - HG3 LYS 34 far 0 41 0 - 9.5-10.9 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 4 assignments used, quality = 1.00: * HE3 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.0-4.1 3.6=100 HE2 LYS 48 + HG3 LYS 48 OK 100 100 100 100 2.2-3.6 3.6=100 HB2 ASP 30 - HG3 LYS 34 far 0 50 0 - 6.9-8.3 HB3 PHE 67 - HG3 LYS 34 far 0 79 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 1195 from aliabs.peaks (3.96, 1.67, 28.90 ppm; 4.75 A increased from 4.00 A): 2 out of 5 assignments used, quality = 1.00: * HA LYS 48 + HD2 LYS 48 OK 100 100 100 100 3.0-4.8 1173/3.0=89, 1184/3.0=87...(43) HA LYS 48 + HD3 LYS 48 OK 92 97 95 100 3.3-5.3 1173/3.0=89, 1184/3.0=87...(43) HA PHE 106 - HG13 ILE 136 far 0 92 0 - 6.4-8.1 HA3 GLY 94 - HD3 LYS 93 far 0 99 0 - 7.7-8.2 HA LYS 86 - HG13 ILE 136 far 0 83 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 1196 from aliabs.peaks (1.87, 1.67, 28.90 ppm; 3.52 A): 6 out of 7 assignments used, quality = 1.00: HB3 LYS 48 + HD2 LYS 48 OK 99 99 100 100 2.3-3.5 3.6=93, 2.9/1178=33...(48) HB2 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.7-3.7 3.6=93, 2.9/1179=33...(45) HB3 LYS 48 + HD3 LYS 48 OK 91 96 95 100 2.0-4.1 3.6=93, 2.9/1179=33...(48) HB3 LYS 93 + HD3 LYS 93 OK 78 78 100 100 2.4-3.1 3.4=100 * HB2 LYS 48 + HD2 LYS 48 OK 75 100 75 100 2.1-4.1 3.6=93, 2.9/1178=33...(46) HB2 LYS 93 + HD3 LYS 93 OK 58 68 85 100 3.6-4.0 3.4=100 HB3 ARG 140 - HG13 ILE 136 far 0 68 0 - 7.9-8.6 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 8 assignments used, quality = 1.00: * HB3 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.3-3.5 3.6=93, 2.9/1178=33...(48) HB2 LYS 48 + HD3 LYS 48 OK 95 96 100 100 2.7-3.7 3.6=93, 2.9/1179=33...(45) HB3 LYS 48 + HD3 LYS 48 OK 92 97 95 100 2.0-4.1 3.6=93, 2.9/1179=33...(48) HB3 LYS 93 + HD3 LYS 93 OK 90 90 100 100 2.4-3.1 3.4=100 HB2 LYS 48 + HD2 LYS 48 OK 75 99 75 100 2.1-4.1 3.6=93, 2.9/1178=33...(46) HB3 ARG 89 - HD3 LYS 93 far 0 71 0 - 4.6-7.5 HB3 ARG 140 - HG13 ILE 136 far 0 81 0 - 7.9-8.6 HB ILE 101 - HD3 LYS 93 far 0 60 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 1198 from aliabs.peaks (1.44, 1.67, 28.90 ppm; 3.02 A increased from 2.84 A): 3 out of 6 assignments used, quality = 1.00: * HG2 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.3-3.0 3.0=100 HG3 LYS 93 + HD3 LYS 93 OK 63 63 100 100 2.2-3.0 3.0=100 HG12 ILE 91 - HD3 LYS 93 far 0 100 0 - 9.0-10.1 HD2 LYS 114 - HG13 ILE 136 far 0 79 0 - 9.4-11.6 HG3 LYS 86 - HG13 ILE 136 far 0 70 0 - 9.7-12.2 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 6 assignments used, quality = 1.00: * HG3 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.4-3.0 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 far 0 97 0 - 4.2-7.2 HG3 ARG 49 - HD2 LYS 48 far 0 100 0 - 4.8-7.0 HB2 LEU 97 - HD3 LYS 93 far 0 98 0 - 7.6-9.1 HB2 LEU 79 - HG13 ILE 136 far 0 77 0 - 8.6-9.0 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 8 assignments used, quality = 1.00: * HE2 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 2.5-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.2-3.0 3.0=100 HE3 LYS 93 + HD3 LYS 93 OK 96 96 100 100 2.2-2.7 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 96 96 100 100 2.2-3.0 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 95 0 - 8.6-10.2 HB2 TYR 119 - HD3 LYS 48 far 0 88 0 - 9.6-11.3 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 8 assignments used, quality = 1.00: * HE3 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 2.5-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 93 + HD3 LYS 93 OK 99 99 100 100 2.2-2.7 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 97 97 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 96 96 100 100 2.2-3.0 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 94 0 - 8.6-10.2 HB2 TYR 119 - HD3 LYS 48 far 0 93 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 1206 from aliabs.peaks (3.96, 1.67, 28.90 ppm; 4.73 A increased from 3.79 A): 2 out of 5 assignments used, quality = 1.00: HA LYS 48 + HD2 LYS 48 OK 97 97 100 100 3.0-4.8 1173/3.0=89, 1184/3.0=87...(43) * HA LYS 48 + HD3 LYS 48 OK 95 100 95 100 3.3-5.3 1173/3.0=89, 1184/3.0=87...(43) HA PHE 106 - HG13 ILE 136 far 0 88 0 - 6.4-8.1 HA3 GLY 94 - HD3 LYS 93 far 0 94 0 - 7.7-8.2 HA LYS 86 - HG13 ILE 136 far 0 78 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 1207 from aliabs.peaks (1.87, 1.67, 28.90 ppm; 3.47 A): 6 out of 7 assignments used, quality = 1.00: * HB2 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.7-3.7 3.6=89, 2.9/1179=33...(45) HB3 LYS 48 + HD2 LYS 48 OK 95 96 100 100 2.3-3.5 3.6=89, 2.9/1179=32...(48) HB3 LYS 48 + HD3 LYS 48 OK 94 99 95 100 2.0-4.1 3.6=89, 2.9/1179=33...(48) HB3 LYS 93 + HD3 LYS 93 OK 71 71 100 100 2.4-3.1 3.4=100 HB2 LYS 48 + HD2 LYS 48 OK 68 97 70 100 2.1-4.1 3.6=89, 2.9/1179=32...(46) HB2 LYS 93 + HD3 LYS 93 OK 46 61 75 100 3.6-4.0 3.4=100 HB3 ARG 140 - HG13 ILE 136 far 0 64 0 - 7.9-8.6 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 8 assignments used, quality = 1.00: HB2 LYS 48 + HD3 LYS 48 OK 99 99 100 100 2.7-3.7 3.6=89, 2.9/1179=33...(45) HB3 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.3-3.5 3.6=89, 2.9/1179=32...(48) * HB3 LYS 48 + HD3 LYS 48 OK 95 100 95 100 2.0-4.1 3.6=89, 2.9/1179=33...(48) HB3 LYS 93 + HD3 LYS 93 OK 83 83 100 100 2.4-3.1 3.4=100 HB2 LYS 48 + HD2 LYS 48 OK 67 96 70 100 2.1-4.1 3.6=89, 2.9/1179=32...(46) HB3 ARG 89 - HD3 LYS 93 far 0 63 0 - 4.6-7.5 HB3 ARG 140 - HG13 ILE 136 far 0 77 0 - 7.9-8.6 HB ILE 101 - HD3 LYS 93 far 0 53 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 1209 from aliabs.peaks (1.44, 1.67, 28.90 ppm; 3.08 A increased from 2.90 A): 3 out of 6 assignments used, quality = 1.00: * HG2 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.2-3.0 3.0=100 HG3 LYS 93 + HD3 LYS 93 OK 56 56 100 100 2.2-3.0 3.0=100 HG12 ILE 91 - HD3 LYS 93 far 0 95 0 - 9.0-10.1 HD2 LYS 114 - HG13 ILE 136 far 0 75 0 - 9.4-11.6 HG3 LYS 86 - HG13 ILE 136 far 0 66 0 - 9.7-12.2 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 6 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 2.4-3.0 3.0=100 HG3 ARG 49 - HD3 LYS 48 far 0 100 0 - 4.2-7.2 HG3 ARG 49 - HD2 LYS 48 far 0 97 0 - 4.8-7.0 HB2 LEU 97 - HD3 LYS 93 far 0 92 0 - 7.6-9.1 HB2 LEU 79 - HG13 ILE 136 far 0 73 0 - 8.6-9.0 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 8 assignments used, quality = 1.00: * HE2 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 96 96 100 100 2.3-3.0 3.0=100 HE2 LYS 93 + HD3 LYS 93 OK 96 96 100 100 2.5-3.0 3.0=100 HE3 LYS 93 + HD3 LYS 93 OK 90 90 100 100 2.2-2.7 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 92 0 - 8.6-10.2 HB2 TYR 119 - HD3 LYS 48 far 0 93 0 - 9.6-11.3 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 8 assignments used, quality = 1.00: * HE3 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 97 97 100 100 2.3-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 96 96 100 100 2.2-3.0 3.0=100 HE2 LYS 93 + HD3 LYS 93 OK 95 95 100 100 2.5-3.0 3.0=100 HE3 LYS 93 + HD3 LYS 93 OK 93 93 100 100 2.2-2.7 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 91 0 - 8.6-10.2 HB2 TYR 119 - HD3 LYS 48 far 0 97 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 1217 from aliabs.peaks (3.96, 2.95, 41.80 ppm; 4.47 A): 0 out of 8 assignments used, quality = 0.00: HA LYS 48 - HE3 LYS 48 far 0 99 0 - 4.8-6.4 ! HA LYS 48 - HE2 LYS 48 far 0 100 0 - 4.9-6.2 HA LYS 86 - HE3 LYS 85 far 0 85 0 - 7.2-9.6 HA3 GLY 94 - HE2 LYS 93 far 0 99 0 - 7.4-8.8 HA LYS 86 - HE2 LYS 85 far 0 90 0 - 7.7-9.4 HA GLU 75 - HE2 LYS 85 far 0 88 0 - 8.5-12.6 HA GLU 75 - HE3 LYS 85 far 0 83 0 - 8.8-13.0 HA3 GLY 94 - HE3 LYS 93 far 0 88 0 - 8.9-9.6 Violated in 17 structures by 0.19 A. Peak 1218 from aliabs.peaks (1.87, 2.95, 41.80 ppm; 4.55 A): 9 out of 14 assignments used, quality = 1.00: HB3 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.2-4.0 4.8=84, 3.0/2652=43...(45) HB3 LYS 48 + HE2 LYS 48 OK 99 99 100 100 3.4-4.6 4.9=81, 6443/7.0=27...(34) HB3 LYS 48 + HE3 LYS 48 OK 98 98 100 100 2.9-4.6 4.9=81, 2.9/1220=28...(34) HB3 LYS 85 + HE3 LYS 85 OK 97 97 100 100 2.0-4.5 4.8=84, 2640/2.9=42...(45) * HB2 LYS 48 + HE2 LYS 48 OK 85 100 85 100 3.6-4.9 4.9=81, 2264/3.6=26...(32) HB3 LYS 93 + HE2 LYS 93 OK 78 78 100 100 3.9-4.4 2.9/3105=79, 5.1=70...(52) HB2 LYS 93 + HE2 LYS 93 OK 68 68 100 100 4.0-4.6 2.9/3105=79, 5.1=70...(53) HB2 LYS 48 + HE3 LYS 48 OK 64 99 65 100 2.8-5.4 4.9=81, 2.9/1220=28...(32) HB3 LYS 93 + HE3 LYS 93 OK 64 64 100 100 4.0-4.5 5.1=70, ~3105=60...(53) HB3 LYS 76 - HE2 LYS 85 far 10 97 10 - 4.3-8.7 HB2 LYS 93 - HE3 LYS 93 far 3 55 5 - 4.8-5.4 HB3 LYS 76 - HE3 LYS 85 far 0 93 0 - 4.9-8.7 HB3 LEU 126 - HE2 LYS 85 far 0 98 0 - 9.3-13.5 HB3 LEU 126 - HE3 LYS 85 far 0 94 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 1219 from aliabs.peaks (1.87, 2.95, 41.80 ppm; 4.54 A): 8 out of 16 assignments used, quality = 1.00: * HB3 LYS 48 + HE2 LYS 48 OK 100 100 100 100 3.4-4.6 4.9=81, 6444/7.0=27...(34) HB3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.9-4.6 4.9=81, 2.9/1220=28...(34) HB3 LYS 85 + HE2 LYS 85 OK 98 98 100 100 2.2-4.0 4.8=83, 3.0/2652=42...(45) HB3 LYS 85 + HE3 LYS 85 OK 94 94 100 100 2.0-4.5 4.8=83, 2640/2.9=41...(45) HB3 LYS 93 + HE2 LYS 93 OK 90 90 100 100 3.9-4.4 2.9/3105=78, 5.1=69...(52) HB2 LYS 48 + HE2 LYS 48 OK 84 99 85 100 3.6-4.9 4.9=81, 1155/3.0=23...(32) HB3 LYS 93 + HE3 LYS 93 OK 76 76 100 100 4.0-4.5 5.1=69, 3070/3.0=68...(53) HB2 LYS 48 + HE3 LYS 48 OK 64 98 65 100 2.8-5.4 4.9=81, 2.9/1220=28...(32) HB3 LYS 76 - HE2 LYS 85 far 9 90 10 - 4.3-8.7 HB3 LYS 76 - HE3 LYS 85 far 0 85 0 - 4.9-8.7 HB3 ARG 89 - HE3 LYS 93 far 0 57 0 - 5.8-8.4 HB3 ARG 89 - HE2 LYS 93 far 0 71 0 - 6.7-9.5 HB ILE 101 - HE3 LYS 93 far 0 48 0 - 9.2-12.8 HB3 LEU 126 - HE2 LYS 85 far 0 93 0 - 9.3-13.5 HB3 LEU 126 - HE3 LYS 85 far 0 88 0 - 9.6-13.5 HB ILE 101 - HE2 LYS 93 far 0 60 0 - 9.7-13.8 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 8 assignments used, quality = 0.99: HG2 LYS 48 + HE3 LYS 48 OK 89 99 90 100 2.3-4.0 3.6=95, 1179/3.0=33...(41) * HG2 LYS 48 + HE2 LYS 48 OK 70 100 70 100 2.1-4.2 3.6=95, 1179/3.0=33...(41) HG3 LYS 93 + HE2 LYS 93 OK 63 63 100 100 2.0-3.5 3.8=80, 1.8/3054=50...(40) HG3 LYS 93 + HE3 LYS 93 OK 45 50 90 100 3.3-4.1 3.8=80, ~3052=36...(43) HG3 LYS 86 - HE3 LYS 85 far 0 72 0 - 6.1-10.6 HG3 LYS 86 - HE2 LYS 85 far 0 78 0 - 6.2-10.5 HG12 ILE 91 - HE2 LYS 85 far 0 100 0 - 8.0-11.9 HG12 ILE 91 - HE3 LYS 85 far 0 97 0 - 8.1-11.9 Violated in 0 structures by 0.00 A. Peak 1221 from aliabs.peaks (1.61, 2.95, 41.80 ppm; 3.62 A increased from 3.41 A): 2 out of 8 assignments used, quality = 1.00: * HG3 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.2-3.6 3.6=100 HG3 LYS 48 + HE3 LYS 48 OK 94 99 95 100 2.0-4.1 3.6=100 HB2 LEU 87 - HE3 LYS 85 far 0 96 0 - 3.9-7.7 HB2 LEU 87 - HE2 LYS 85 far 0 99 0 - 4.7-7.4 HG3 ARG 49 - HE3 LYS 48 far 0 99 0 - 5.6-9.3 HG3 ARG 49 - HE2 LYS 48 far 0 100 0 - 6.0-9.5 HB2 LEU 97 - HE2 LYS 93 far 0 98 0 - 7.1-10.8 HB2 LEU 97 - HE3 LYS 93 far 0 85 0 - 7.3-10.4 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 14 assignments used, quality = 1.00: * HD2 LYS 48 + HE2 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 2.5-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.3-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 98 98 100 100 2.2-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 89 89 100 100 2.2-2.7 3.0=100 HG2 ARG 89 - HE3 LYS 93 far 0 90 0 - 4.9-9.4 HG2 ARG 89 - HE2 LYS 93 far 0 100 0 - 5.6-10.4 HG LEU 97 - HE2 LYS 93 far 0 87 0 - 6.7-10.3 HG LEU 97 - HE3 LYS 93 far 0 72 0 - 7.6-10.2 HB2 LEU 95 - HE2 LYS 93 far 0 100 0 - 8.8-12.0 HG2 ARG 89 - HE3 LYS 85 far 0 97 0 - 9.0-14.6 HG2 ARG 89 - HE2 LYS 85 far 0 100 0 - 9.8-14.8 HB2 MET 68 - HE2 LYS 93 far 0 99 0 - 9.9-12.4 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 16 assignments used, quality = 1.00: * HD3 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=100 HD3 LYS 93 + HE2 LYS 93 OK 99 99 100 100 2.5-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 98 98 100 100 2.3-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 86 86 100 100 2.2-2.7 3.0=100 HG2 ARG 89 - HE3 LYS 93 far 0 87 0 - 4.9-9.4 HG2 ARG 89 - HE2 LYS 93 far 0 99 0 - 5.6-10.4 HG LEU 97 - HE2 LYS 93 far 0 96 0 - 6.7-10.3 HD2 LYS 86 - HE3 LYS 85 far 0 58 0 - 7.1-9.9 HD2 LYS 86 - HE2 LYS 85 far 0 62 0 - 7.3-9.9 HG LEU 97 - HE3 LYS 93 far 0 83 0 - 7.6-10.2 HB2 LEU 95 - HE2 LYS 93 far 0 99 0 - 8.8-12.0 HG2 ARG 89 - HE3 LYS 85 far 0 95 0 - 9.0-14.6 HG2 ARG 89 - HE2 LYS 85 far 0 99 0 - 9.8-14.8 HB2 MET 68 - HE2 LYS 93 far 0 100 0 - 9.9-12.4 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): 2 out of 8 assignments used, quality = 1.00: * HA LYS 48 + HE3 LYS 48 OK 100 100 100 100 4.8-6.4 6.0=100 HA LYS 48 + HE2 LYS 48 OK 99 99 100 100 4.9-6.2 6.0=100 HA LYS 86 - HE3 LYS 85 far 0 89 0 - 7.2-9.6 HA3 GLY 94 - HE2 LYS 93 far 0 99 0 - 7.4-8.8 HA LYS 86 - HE2 LYS 85 far 0 90 0 - 7.7-9.4 HA GLU 75 - HE2 LYS 85 far 0 88 0 - 8.5-12.6 HA GLU 75 - HE3 LYS 85 far 0 88 0 - 8.8-13.0 HA3 GLY 94 - HE3 LYS 93 far 0 96 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 1229 from aliabs.peaks (1.87, 2.95, 41.80 ppm; 5.69 A): 10 out of 14 assignments used, quality = 1.00: * HB2 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.8-5.4 4.9=100 HB3 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.2-4.0 4.8=100 HB3 LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.0-4.5 4.8=100 HB3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.9-4.6 4.9=100 HB2 LYS 48 + HE2 LYS 48 OK 99 99 100 100 3.6-4.9 4.9=100 HB3 LYS 48 + HE2 LYS 48 OK 98 98 100 100 3.4-4.6 4.9=100 HB3 LYS 93 + HE2 LYS 93 OK 77 77 100 100 3.9-4.4 5.1=100 HB3 LYS 93 + HE3 LYS 93 OK 72 72 100 100 4.0-4.5 5.1=100 HB2 LYS 93 + HE2 LYS 93 OK 67 67 100 100 4.0-4.6 5.1=100 HB2 LYS 93 + HE3 LYS 93 OK 63 63 100 100 4.8-5.4 5.1=100 HB3 LYS 76 - HE2 LYS 85 far 10 97 10 - 4.3-8.7 HB3 LYS 76 - HE3 LYS 85 far 10 97 10 - 4.9-8.7 HB3 LEU 126 - HE2 LYS 85 far 0 98 0 - 9.3-13.5 HB3 LEU 126 - HE3 LYS 85 far 0 98 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 1230 from aliabs.peaks (1.87, 2.95, 41.80 ppm; 5.67 A): 8 out of 16 assignments used, quality = 1.00: * HB3 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.9-4.6 4.9=100 HB2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.8-5.4 4.9=100 HB3 LYS 48 + HE2 LYS 48 OK 99 99 100 100 3.4-4.6 4.9=100 HB2 LYS 48 + HE2 LYS 48 OK 98 98 100 100 3.6-4.9 4.9=100 HB3 LYS 85 + HE2 LYS 85 OK 98 98 100 100 2.2-4.0 4.8=100 HB3 LYS 85 + HE3 LYS 85 OK 97 97 100 100 2.0-4.5 4.8=100 HB3 LYS 93 + HE2 LYS 93 OK 89 89 100 100 3.9-4.4 5.1=100 HB3 LYS 93 + HE3 LYS 93 OK 85 85 100 100 4.0-4.5 5.1=100 HB3 LYS 76 - HE2 LYS 85 far 9 90 10 - 4.3-8.7 HB3 LYS 76 - HE3 LYS 85 far 9 89 10 - 4.9-8.7 HB3 ARG 89 - HE3 LYS 93 far 7 65 10 - 5.8-8.4 HB3 ARG 89 - HE2 LYS 93 far 0 70 0 - 6.7-9.5 HB ILE 101 - HE3 LYS 93 far 0 55 0 - 9.2-12.8 HB3 LEU 126 - HE2 LYS 85 far 0 93 0 - 9.3-13.5 HB3 LEU 126 - HE3 LYS 85 far 0 92 0 - 9.6-13.5 HB ILE 101 - HE2 LYS 93 far 0 59 0 - 9.7-13.8 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 8 assignments used, quality = 1.00: * HG2 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.3-4.0 3.6=100 HG2 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.1-4.2 3.6=100 HG3 LYS 93 + HE2 LYS 93 OK 62 62 100 100 2.0-3.5 3.8=100 HG3 LYS 93 + HE3 LYS 93 OK 58 58 100 100 3.3-4.1 3.8=100 HG3 LYS 86 - HE3 LYS 85 far 0 77 0 - 6.1-10.6 HG3 LYS 86 - HE2 LYS 85 far 0 78 0 - 6.2-10.5 HG12 ILE 91 - HE2 LYS 85 far 0 100 0 - 8.0-11.9 HG12 ILE 91 - HE3 LYS 85 far 0 100 0 - 8.1-11.9 Violated in 0 structures by 0.00 A. Peak 1232 from aliabs.peaks (1.61, 2.95, 41.80 ppm; 3.69 A increased from 3.28 A): 2 out of 8 assignments used, quality = 1.00: HG3 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.2-3.6 3.6=100 * HG3 LYS 48 + HE3 LYS 48 OK 95 100 95 100 2.0-4.1 3.6=100 HB2 LEU 87 - HE3 LYS 85 far 5 99 5 - 3.9-7.7 HB2 LEU 87 - HE2 LYS 85 far 0 99 0 - 4.7-7.4 HG3 ARG 49 - HE3 LYS 48 far 0 100 0 - 5.6-9.3 HG3 ARG 49 - HE2 LYS 48 far 0 99 0 - 6.0-9.5 HB2 LEU 97 - HE2 LYS 93 far 0 97 0 - 7.1-10.8 HB2 LEU 97 - HE3 LYS 93 far 0 94 0 - 7.3-10.4 Violated in 0 structures by 0.00 A. Peak 1233 from aliabs.peaks (1.67, 2.95, 41.80 ppm; 3.94 A): 6 out of 14 assignments used, quality = 1.00: * HD2 LYS 48 + HE3 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 2.5-3.0 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 98 98 100 100 2.2-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 97 97 100 100 2.2-2.7 3.0=100 HG2 ARG 89 - HE3 LYS 93 far 0 97 0 - 4.9-9.4 HG2 ARG 89 - HE2 LYS 93 far 0 100 0 - 5.6-10.4 HG LEU 97 - HE2 LYS 93 far 0 86 0 - 6.7-10.3 HG LEU 97 - HE3 LYS 93 far 0 81 0 - 7.6-10.2 HB2 LEU 95 - HE2 LYS 93 far 0 100 0 - 8.8-12.0 HG2 ARG 89 - HE3 LYS 85 far 0 100 0 - 9.0-14.6 HG2 ARG 89 - HE2 LYS 85 far 0 100 0 - 9.8-14.8 HB2 MET 68 - HE2 LYS 93 far 0 99 0 - 9.9-12.4 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 16 assignments used, quality = 1.00: * HD3 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 2.2-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 99 99 100 100 2.3-3.0 3.0=100 HD3 LYS 93 + HE2 LYS 93 OK 98 98 100 100 2.5-3.0 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 98 98 100 100 2.2-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 94 94 100 100 2.2-2.7 3.0=100 HG2 ARG 89 - HE3 LYS 93 far 0 95 0 - 4.9-9.4 HG2 ARG 89 - HE2 LYS 93 far 0 98 0 - 5.6-10.4 HG LEU 97 - HE2 LYS 93 far 0 96 0 - 6.7-10.3 HD2 LYS 86 - HE3 LYS 85 far 0 62 0 - 7.1-9.9 HD2 LYS 86 - HE2 LYS 85 far 0 62 0 - 7.3-9.9 HG LEU 97 - HE3 LYS 93 far 0 92 0 - 7.6-10.2 HB2 LEU 95 - HE2 LYS 93 far 0 98 0 - 8.8-12.0 HG2 ARG 89 - HE3 LYS 85 far 0 98 0 - 9.0-14.6 HG2 ARG 89 - HE2 LYS 85 far 0 99 0 - 9.8-14.8 HB2 MET 68 - HE2 LYS 93 far 0 100 0 - 9.9-12.4 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 2.6-2.9 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 2.2-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 1242 from aliabs.peaks (1.40, 4.27, 55.41 ppm; 3.91 A increased from 3.68 A): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 49 + HA ARG 49 OK 100 100 100 100 3.8-3.9 3.9=100 Violated in 1 structures by 0.00 A. Peak 1243 from aliabs.peaks (1.61, 4.27, 55.41 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 49 + HA ARG 49 OK 100 100 100 100 2.9-3.6 3.9=87, 6467/2.9=57...(15) HG3 LYS 48 - HA ARG 49 far 0 100 0 - 4.4-6.7 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 3.8-4.9 3.0/1243=85, 5.2=82...(12) HG2 PRO 118 - HA ARG 49 far 0 71 0 - 7.8-8.7 HB2 PRO 52 - HA ARG 49 far 0 63 0 - 8.4-8.8 HG2 GLU 122 - HA ARG 49 far 0 97 0 - 9.7-12.0 Violated in 2 structures by 0.01 A. Peak 1245 from aliabs.peaks (3.08, 4.27, 55.41 ppm; 5.54 A increased from 4.92 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 49 + HA ARG 49 OK 100 100 100 100 4.6-5.5 5.2=100 HA TYR 119 - HA ARG 49 far 0 65 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 1248 from aliabs.peaks (4.27, 1.74, 30.11 ppm; 3.75 A): 1 out of 5 assignments used, quality = 1.00: * HA ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.6-2.9 3.0=100 HA2 GLY 50 - HB2 ARG 49 far 0 93 0 - 4.6-5.9 HA PRO 118 - HB2 ARG 49 far 0 60 0 - 7.3-8.9 HA ARG 140 - HB3 ARG 109 far 0 20 0 - 9.1-10.4 HA ALA 135 - HB3 ARG 109 far 0 38 0 - 9.4-10.9 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 5 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 HB VAL 82 - HB3 ARG 109 far 0 20 0 - 6.0-7.9 HG LEU 132 - HB3 ARG 109 far 0 34 0 - 7.8-9.0 HG2 LYS 86 - HB3 ARG 109 far 0 21 0 - 9.1-10.5 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 5 assignments used, quality = 1.00: * HG2 ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.2-2.4 3.0=100 HB2 ARG 109 + HB3 ARG 109 OK 37 37 100 100 1.8-1.8 1.8=100 HB VAL 82 - HB3 ARG 109 far 0 38 0 - 6.0-7.9 HG LEU 132 - HB3 ARG 109 far 0 28 0 - 7.8-9.0 HG2 LYS 86 - HB3 ARG 109 far 0 38 0 - 9.1-10.5 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 2.9-3.0 3.0=100 HG3 LYS 48 - HB2 ARG 49 far 0 100 0 - 3.7-8.4 HG LEU 108 - HB3 ARG 109 far 0 37 0 - 6.3-6.8 HB2 LEU 79 - HB3 ARG 109 far 0 28 0 - 7.5-8.5 HB2 LEU 87 - HB3 ARG 109 far 0 38 0 - 9.3-13.0 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 2.6-3.9 3.7=100 HG2 PRO 118 - HB2 ARG 49 far 0 71 0 - 5.4-6.8 HB2 PRO 52 - HB2 ARG 49 far 0 63 0 - 7.5-8.9 HG2 GLU 122 - HB2 ARG 49 far 0 97 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 1254 from aliabs.peaks (3.08, 1.74, 30.11 ppm; 4.33 A): 1 out of 6 assignments used, quality = 1.00: * HD3 ARG 49 + HB2 ARG 49 OK 100 100 100 100 2.7-3.8 3.7=100 HA ALA 105 - HB3 ARG 109 far 0 20 0 - 4.8-6.3 HB3 TRP 88 - HB3 ARG 109 far 0 38 0 - 6.3-7.9 HA TYR 119 - HB2 ARG 49 far 0 65 0 - 7.3-9.8 HE2 LYS 86 - HB3 ARG 109 far 0 33 0 - 8.7-10.4 HE3 LYS 86 - HB3 ARG 109 far 0 32 0 - 9.8-11.0 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 2.2-2.3 3.0=100 HA2 GLY 50 - HB3 ARG 49 far 0 93 0 - 5.4-6.3 HA PRO 118 - HB3 ARG 49 far 0 60 0 - 7.0-8.6 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 2.9-3.0 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): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 49 + HB3 ARG 49 OK 100 100 100 100 2.5-2.7 3.0=100 HG3 LYS 48 - HB3 ARG 49 far 0 100 0 - 4.9-8.1 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 2.0-3.5 3.7=100 HG2 PRO 118 - HB3 ARG 49 far 0 71 0 - 5.9-6.9 HG2 GLU 122 - HB3 ARG 49 far 0 97 0 - 8.0-10.9 HB2 PRO 52 - HB3 ARG 49 far 0 63 0 - 8.9-9.6 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 2.6-3.7 3.7=100 HA TYR 119 - HB3 ARG 49 far 0 65 0 - 7.6-9.6 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 3.8-3.9 3.9=100 HA2 GLY 50 + HG2 ARG 49 OK 22 93 25 94 4.5-6.4 2.9/6476=55, 3.6/8222=44...(6) HA PRO 118 - HG2 ARG 49 far 0 60 0 - 6.9-8.8 HA ALA 135 - HG LEU 132 far 0 56 0 - 7.2-7.5 HA PRO 118 - HG LEU 116 far 0 54 0 - 9.8-9.9 HA PRO 118 - HG LEU 132 far 0 28 0 - 9.8-10.8 HA3 GLY 78 - HG LEU 132 far 0 51 0 - 9.9-10.7 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 4 assignments used, quality = 1.00: * HB2 ARG 49 + HG2 ARG 49 OK 100 100 100 100 2.2-2.4 3.0=100 HG LEU 66 - HG LEU 116 far 0 76 0 - 3.9-5.4 HB3 ARG 109 - HG LEU 132 far 0 42 0 - 7.8-9.0 HG3 ARG 140 - HG LEU 132 far 0 57 0 - 8.6-10.9 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 5 assignments used, quality = 1.00: * HB3 ARG 49 + HG2 ARG 49 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 LEU 69 - HG LEU 116 far 0 78 0 - 5.2-5.8 HB2 ARG 109 - HG LEU 132 far 0 34 0 - 7.7-8.3 HB3 LEU 39 - HG LEU 116 far 0 89 0 - 8.6-9.6 HB VAL 82 - HG LEU 132 far 0 31 0 - 9.4-9.6 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): 1 out of 5 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 far 0 100 0 - 5.5-7.9 HB2 LEU 79 - HG LEU 132 far 0 42 0 - 7.2-7.3 HB2 LEU 79 - HG LEU 116 far 0 78 0 - 7.6-8.3 HB3 LEU 64 - HG LEU 116 far 0 87 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 1271 from aliabs.peaks (2.08, 1.40, 26.78 ppm; 4.17 A): 1 out of 7 assignments used, quality = 1.00: * HD2 ARG 49 + HG2 ARG 49 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 PRO 118 - HG2 ARG 49 far 11 71 15 - 4.3-5.9 HB2 PRO 52 - HG2 ARG 49 far 0 63 0 - 6.5-7.9 HB2 PRO 129 - HG LEU 132 far 0 56 0 - 6.9-7.1 HG2 PRO 118 - HG LEU 116 far 0 64 0 - 7.7-8.1 HB2 GLU 131 - HG LEU 132 far 0 57 0 - 7.7-7.8 HG2 GLU 122 - HG2 ARG 49 far 0 97 0 - 8.2-11.5 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 5 assignments used, quality = 1.00: * HD3 ARG 49 + HG2 ARG 49 OK 100 100 100 100 2.2-2.5 3.0=100 HA TYR 119 - HG2 ARG 49 far 0 65 0 - 7.2-9.2 HA TYR 119 - HG LEU 116 far 0 59 0 - 8.9-9.3 HD3 ARG 49 - HG LEU 116 far 0 96 0 - 9.5-11.4 HA2 GLY 78 - HG LEU 132 far 0 57 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 1275 from aliabs.peaks (4.27, 1.61, 26.78 ppm; 3.56 A): 2 out of 17 assignments used, quality = 1.00: * HA ARG 49 + HG3 ARG 49 OK 100 100 100 100 2.9-3.6 1243=87, 2.9/6467=52...(15) HA ARG 141 + HG2 ARG 141 OK 28 28 100 99 2.2-3.2 3.8=80, 2.9/7843=38...(20) HA GLU 142 - HG2 ARG 141 far 7 45 15 - 3.6-6.4 HA GLU 142 - HG3 ARG 144 far 3 51 5 - 3.2-9.5 HA ARG 141 - HG2 ARG 144 far 2 24 10 - 3.6-9.7 HA GLU 142 - HG2 ARG 144 far 2 39 5 - 3.8-9.8 HA ARG 141 - HG3 ARG 144 far 2 32 5 - 3.4-9.4 HA ARG 140 - HG3 ARG 144 far 0 37 0 - 4.9-11.6 HA2 GLY 50 - HG3 ARG 49 far 0 93 0 - 5.0-6.5 HA SER 138 - HG2 ARG 141 far 0 61 0 - 5.1-5.6 HA ARG 140 - HG2 ARG 144 far 0 28 0 - 5.3-11.3 HB THR 92 - HG LEU 108 far 0 77 0 - 5.9-6.1 HA ARG 140 - HG2 ARG 141 far 0 33 0 - 6.7-7.3 HA PRO 118 - HG3 ARG 49 far 0 60 0 - 7.2-8.9 HB THR 99 - HG LEU 108 far 0 92 0 - 8.8-9.4 HA SER 138 - HG3 ARG 144 far 0 68 0 - 8.9-14.6 HA SER 138 - HG2 ARG 144 far 0 53 0 - 9.0-14.3 Violated in 0 structures by 0.00 A. Peak 1276 from aliabs.peaks (1.74, 1.61, 26.78 ppm; 3.04 A increased from 2.70 A): 3 out of 10 assignments used, quality = 1.00: * HB2 ARG 49 + HG3 ARG 49 OK 100 100 100 100 2.9-3.0 3.0=100 HB3 ARG 144 + HG3 ARG 144 OK 62 62 100 100 2.2-3.0 3.0=100 HB3 ARG 144 + HG2 ARG 144 OK 48 48 100 100 2.3-3.0 3.0=100 HG3 ARG 140 - HG2 ARG 141 far 0 61 0 - 4.2-8.7 HB3 ARG 144 - HG2 ARG 141 far 0 55 0 - 4.7-11.2 HB3 ARG 109 - HG LEU 108 far 0 73 0 - 6.3-6.8 HG3 ARG 140 - HG3 ARG 144 far 0 68 0 - 6.9-14.3 HG LEU 95 - HG LEU 108 far 0 75 0 - 7.0-7.6 HG3 ARG 140 - HG2 ARG 144 far 0 53 0 - 7.6-13.9 HG3 ARG 89 - HG LEU 108 far 0 79 0 - 7.9-10.7 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 5 assignments used, quality = 1.00: * HB3 ARG 49 + HG3 ARG 49 OK 100 100 100 100 2.5-2.7 3.0=100 HB2 ARG 109 - HG LEU 108 far 0 60 0 - 6.3-7.1 QB ALA 60 - HG LEU 108 far 0 60 0 - 7.4-7.9 HB2 LEU 69 - HG LEU 108 far 0 73 0 - 7.8-8.3 HB VAL 82 - HG LEU 108 far 0 55 0 - 9.2-9.5 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 4 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 - 6.3-7.1 HB2 LEU 69 - HG LEU 108 far 0 84 0 - 7.8-8.3 HB VAL 82 - HG LEU 108 far 0 91 0 - 9.2-9.5 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 7 assignments used, quality = 1.00: * HD2 ARG 49 + HG3 ARG 49 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 142 - HG3 ARG 144 far 0 58 0 - 5.0-10.4 HG2 PRO 118 - HG3 ARG 49 far 0 71 0 - 5.1-6.4 HB3 GLU 142 - HG2 ARG 144 far 0 45 0 - 5.6-10.6 HB3 GLU 142 - HG2 ARG 141 far 0 52 0 - 5.7-8.4 HB2 PRO 52 - HG3 ARG 49 far 0 63 0 - 6.6-8.9 HG2 GLU 122 - HG3 ARG 49 far 0 97 0 - 7.5-10.3 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 6 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 3.4-4.0 9260/2.1=65, ~9221=51...(15) HB3 TRP 88 - HG LEU 108 far 0 91 0 - 5.8-6.4 HA TYR 119 - HG3 ARG 49 far 0 65 0 - 7.5-8.7 HE2 LYS 86 - HG2 ARG 141 far 0 52 0 - 9.6-11.9 HE3 LYS 86 - HG2 ARG 141 far 0 51 0 - 9.7-12.6 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 3.8-4.9 5.2=100 HA PRO 118 + HD2 ARG 49 OK 24 60 40 98 5.0-6.8 ~11511=68, ~10984=61...(12) HA2 GLY 50 - HD2 ARG 49 far 0 93 0 - 6.3-8.4 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 2.6-3.9 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 2.0-3.5 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 1 assignment used, quality = 1.00: * HG2 ARG 49 + HD2 ARG 49 OK 100 100 100 100 2.4-3.0 3.0=100 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 0 100 0 - 6.5-9.4 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 - 5.8-7.8 Violated in 0 structures by 0.00 A. Peak 1293 from aliabs.peaks (4.27, 3.08, 44.13 ppm; 5.62 A increased from 5.00 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 49 + HD3 ARG 49 OK 100 100 100 100 4.6-5.5 5.2=100 HA PRO 118 + HD3 ARG 49 OK 36 60 60 100 4.8-6.9 2.3/11511=92...(13) HA2 GLY 50 - HD3 ARG 49 far 0 93 0 - 6.8-8.3 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 2.7-3.8 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 2.6-3.7 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 2.2-2.5 3.0=100 HG LEU 116 - HD3 ARG 49 far 0 99 0 - 9.5-11.4 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 0 100 0 - 6.0-8.8 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 4 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 55 71 85 92 2.9-3.9 1.8/10983=45...(20) HG2 GLU 122 - HD3 ARG 49 far 0 97 0 - 5.8-9.7 HB2 PRO 52 - HD3 ARG 49 far 0 63 0 - 7.4-10.0 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 - 5.1-5.8 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 - 4.5-5.1 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 2.3-2.5 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 2 assignments used, quality = 1.00: * HA THR 51 + HB THR 51 OK 100 100 100 100 2.3-2.5 3.0=100 HA LEU 116 - HB THR 51 far 0 100 0 - 9.8-10.6 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): 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 far 0 100 0 - 6.5-7.2 HA TYR 117 - QG2 THR 51 far 0 65 0 - 7.3-8.3 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 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 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 2.1-2.2 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 2.9-3.1 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): 1 out of 2 assignments used, quality = 1.00: * HA PRO 52 + HD2 PRO 52 OK 100 100 100 100 4.1-4.1 3.6=100 HA VAL 53 - HD2 PRO 52 far 0 76 0 - 5.9-6.2 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 3.9-3.9 3.0=100 HD2 ARG 49 - HD2 PRO 52 far 0 63 0 - 7.8-10.0 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 2 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 4.0-4.0 3.0=100 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 2 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 4.0-4.0 3.0=100 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 1 assignment used, quality = 1.00: * HG3 PRO 52 + HD2 PRO 52 OK 100 100 100 100 2.3-2.7 2.3=100 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 2 assignments used, quality = 1.00: * HA PRO 52 + HD3 PRO 52 OK 100 100 100 100 3.6-3.6 3.6=100 HA VAL 53 - HD3 PRO 52 far 0 76 0 - 6.7-6.9 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 3.0-3.0 3.0=100 HD2 ARG 49 - HD3 PRO 52 far 0 63 0 - 7.3-9.1 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 2 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 3.9-3.9 3.0=100 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 2 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 3.9-3.9 3.0=100 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 1 assignment used, quality = 1.00: * HG3 PRO 52 + HD3 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 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 - 7.1-9.4 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 3 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 HB2 PRO 118 - HA PRO 52 far 0 99 0 - 9.5-10.9 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 3 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 HB2 PRO 118 - HA PRO 52 far 0 99 0 - 9.5-10.9 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 1 assignment used, quality = 1.00: * HG3 PRO 52 + HA PRO 52 OK 100 100 100 100 3.9-4.0 3.8=100 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 4.1-4.1 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 3.6-3.6 3.6=100 HB2 PHE 45 - HA PRO 52 far 0 93 0 - 7.1-8.2 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 VAL 53 - HB2 PRO 52 far 0 76 0 - 5.6-6.0 HA LYS 34 - HB2 PRO 33 far 0 33 0 - 5.7-5.7 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 3 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 HB2 LYS 34 - HB2 PRO 33 far 0 38 0 - 7.0-7.2 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 3 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 HB2 LYS 34 - HB2 PRO 33 far 0 40 0 - 7.0-7.2 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 3 assignments used, quality = 1.00: * HG3 PRO 52 + HB2 PRO 52 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLU 37 - HB2 PRO 33 far 0 38 0 - 6.8-8.1 HB3 GLU 37 - HB2 PRO 33 far 0 42 0 - 8.2-9.4 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 3.9-3.9 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 3.0-3.0 3.0=100 HB2 PHE 45 - HB2 PRO 52 far 0 93 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 1357 from aliabs.peaks (4.10, 1.94, 32.05 ppm; 3.77 A): 1 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 VAL 53 - HB3 PRO 52 far 0 76 0 - 4.2-4.9 HA THR 99 - HB3 PRO 98 far 0 76 0 - 6.1-6.4 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 2.3-2.3 2.3=100 HG2 PRO 98 + HB3 PRO 98 OK 76 76 100 100 3.0-3.0 2.3=100 HB3 GLN 62 - HB3 PRO 98 far 0 78 0 - 8.6-10.4 HD2 ARG 49 - HB3 PRO 52 far 0 63 0 - 9.7-11.8 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 3 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 59 - HB3 PRO 98 far 0 77 0 - 7.9-8.8 QE MET 11 - HB3 PRO 98 far 0 79 0 - 9.2-11.4 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 4.0-4.0 3.0=100 HD2 ARG 89 - HB3 PRO 98 far 0 63 0 - 8.6-12.8 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 3.9-3.9 3.0=100 HB2 PHE 45 - HB3 PRO 52 far 0 93 0 - 9.2-10.7 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 3 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 58 76 100 77 4.8-6.9 9845/1.8=56, 3.0/6494=33...(4) HA LEU 132 + HG13 ILE 83 OK 27 30 100 89 6.3-6.6 10010/2.1=74...(5) 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 4 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 - 4.6-11.7 HB3 GLN 62 - HG3 PRO 12 far 0 74 0 - 5.5-13.3 HD2 ARG 49 - HG2 PRO 52 far 0 63 0 - 9.6-11.6 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): 2 out of 7 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 91 90 87 2.1-4.0 8017/2.3=28, 8016/2.3=26...(16) QE MET 11 - HG3 PRO 12 far 0 76 0 - 3.5-5.1 QE MET 113 - HG13 ILE 83 far 0 53 0 - 5.6-6.4 HB VAL 63 - HG2 PRO 12 far 0 91 0 - 8.3-14.2 HB VAL 63 - HG3 PRO 12 far 0 76 0 - 8.3-15.5 QE MET 59 - HG13 ILE 83 far 0 51 0 - 9.4-10.5 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 HB2 TYR 112 - HG13 ILE 83 far 0 47 0 - 7.1-8.0 HB3 TRP 17 - HG3 PRO 12 far 0 45 0 - 8.2-11.0 HB3 TRP 17 - HG2 PRO 12 far 0 57 0 - 8.6-11.3 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 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 aliabs.peaks (4.10, 2.00, 27.30 ppm; 4.54 A): 2 out of 3 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 97 97 100 99 4.4-4.8 3598/3.9=57, 9284/3.0=54...(17) HA VAL 53 - HG3 PRO 52 far 4 76 5 - 4.8-6.7 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 2 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 - 9.5-11.6 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 3 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 - 6.7-8.5 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 3 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 - 6.7-8.5 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): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 52 + HG3 PRO 52 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 TYR 112 + HB2 GLN 111 OK 49 91 100 54 4.1-4.3 7366/7359=53 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 HG3 PRO 118 - HA VAL 53 far 0 92 0 - 9.0-10.7 HG2 PRO 118 - HA VAL 53 far 0 78 0 - 9.3-10.8 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 2.4-2.5 3.2=100 QG2 VAL 63 - HA VAL 53 far 0 87 0 - 8.9-9.7 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 5 assignments used, quality = 1.00: * QG2 VAL 53 + HA VAL 53 OK 100 100 100 100 2.1-2.3 3.2=100 QD2 LEU 116 - HA VAL 53 far 0 99 0 - 7.1-8.2 QD1 LEU 116 - HA VAL 53 far 0 78 0 - 8.4-9.9 HG3 LYS 114 - HA VAL 53 far 0 68 0 - 8.7-10.0 QD2 LEU 69 - HA VAL 53 far 0 99 0 - 9.6-10.4 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 2 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 54 76 100 71 4.5-4.6 10694/10489=30...(6) 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 3.5-3.9 8970/2.1=92, 8588/2.1=51...(32) HB2 LEU 108 - HB VAL 73 far 0 71 0 - 7.1-7.4 QG2 VAL 63 - HB VAL 53 far 0 87 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 1390 from aliabs.peaks (1.03, 2.13, 30.41 ppm; 4.00 A): 1 out of 8 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 far 8 51 15 - 4.2-4.8 QD2 LEU 69 - HB VAL 73 far 0 71 0 - 5.4-5.6 HB2 LEU 116 - HB VAL 73 far 0 41 0 - 5.6-6.1 QD2 LEU 116 - HB VAL 73 far 0 72 0 - 6.3-6.7 QD2 LEU 116 - HB VAL 53 far 0 99 0 - 6.4-7.7 QD1 LEU 116 - HB VAL 53 far 0 78 0 - 8.1-9.3 QD2 LEU 69 - HB VAL 53 far 0 99 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 1392 from aliabs.peaks (4.08, 0.94, 22.18 ppm; 3.46 A): 1 out of 8 assignments used, quality = 1.00: * HA VAL 53 + QG1 VAL 53 OK 100 100 100 100 2.4-2.5 3.2=100 HA GLN 25 - QG1 VAL 63 far 0 37 0 - 4.2-4.4 HA LEU 26 - QG1 VAL 63 far 0 44 0 - 4.7-5.2 HA PRO 52 - QG1 VAL 53 far 0 76 0 - 5.5-5.5 HA LYS 24 - QG1 VAL 63 far 0 29 0 - 5.9-7.3 HA LEU 26 - QG1 VAL 53 far 0 87 0 - 7.6-8.4 HA LYS 24 - QG1 VAL 53 far 0 63 0 - 9.3-10.5 HD3 PRO 118 - QG1 VAL 53 far 0 98 0 - 9.5-10.1 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 9 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 96 1.9-2.5 9867/2.1=47, ~9830=40...(18) HG LEU 29 - QG1 VAL 63 far 0 31 0 - 5.8-6.3 HG2 GLN 111 - QG1 VAL 53 far 0 100 0 - 8.0-9.3 HB3 GLN 25 - QG1 VAL 53 far 0 60 0 - 8.3-10.8 HG LEU 29 - QG1 VAL 53 far 0 65 0 - 9.0-9.8 HG2 PRO 118 - QG1 VAL 53 far 0 78 0 - 9.0-9.6 HG2 GLN 111 - QG1 VAL 63 far 0 58 0 - 9.0-9.8 HG3 PRO 118 - QG1 VAL 53 far 0 92 0 - 9.2-10.0 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 13 assignments used, quality = 1.00: * QG2 VAL 53 + QG1 VAL 53 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 116 - QG1 VAL 53 far 0 99 0 - 5.0-6.1 QD1 LEU 116 - QG1 VAL 53 far 0 78 0 - 6.1-7.0 QD2 LEU 69 - QG1 VAL 53 far 0 99 0 - 6.9-8.0 QD2 LEU 69 - QG1 VAL 63 far 0 55 0 - 7.8-8.2 HB2 LEU 116 - QG1 VAL 53 far 0 65 0 - 8.2-9.0 HG3 LYS 114 - QG1 VAL 53 far 0 68 0 - 8.7-9.6 HG2 ARG 35 - QG1 VAL 63 far 0 29 0 - 8.8-10.2 QD1 LEU 116 - QG1 VAL 63 far 0 38 0 - 8.9-9.5 QG2 VAL 53 - QG1 VAL 63 far 0 58 0 - 9.2-9.8 QG2 THR 110 - QG1 VAL 53 far 0 90 0 - 9.3-10.0 HG2 ARG 35 - QG1 VAL 53 far 0 63 0 - 9.4-10.7 QD2 LEU 116 - QG1 VAL 63 far 0 56 0 - 9.4-10.0 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 7 assignments used, quality = 1.00: * HA VAL 53 + QG2 VAL 53 OK 100 100 100 100 2.1-2.3 3.2=100 HB THR 110 + QG2 THR 110 OK 41 41 100 100 2.1-2.1 2.1=100 HA PRO 52 + QG2 VAL 53 OK 24 76 40 79 3.4-4.0 3.6/1396=45, 1385=24...(11) HD3 PRO 118 - QG2 VAL 53 far 0 98 0 - 7.3-7.8 HA LEU 26 - QG2 VAL 53 far 0 87 0 - 8.9-9.9 HD3 PRO 118 - QG2 THR 110 far 0 69 0 - 9.3-9.6 HB THR 110 - QG2 VAL 53 far 0 65 0 - 9.9-11.3 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 7 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 0 73 0 - 5.4-6.2 HG2 PRO 118 - QG2 VAL 53 far 0 78 0 - 6.5-7.2 HG3 PRO 118 - QG2 VAL 53 far 0 92 0 - 6.7-7.4 HG2 GLN 111 - QG2 VAL 53 far 0 100 0 - 8.3-9.8 HB2 GLN 133 - QG2 THR 110 far 0 64 0 - 9.5-10.2 HG LEU 29 - QG2 VAL 53 far 0 65 0 - 9.9-11.0 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 9 assignments used, quality = 1.00: * QG1 VAL 53 + QG2 VAL 53 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 VAL 63 - QG2 VAL 53 far 0 87 0 - 7.1-7.8 HB2 LEU 108 - QG2 THR 110 far 0 70 0 - 8.0-8.2 QD2 LEU 29 - QG2 VAL 53 far 0 95 0 - 8.6-9.4 QG1 VAL 63 - QG2 VAL 53 far 0 100 0 - 9.2-9.8 HB2 LEU 64 - QG2 VAL 53 far 0 87 0 - 9.3-10.4 QG1 VAL 53 - QG2 THR 110 far 0 73 0 - 9.3-10.0 HB2 LEU 64 - QG2 THR 110 far 0 57 0 - 9.4-10.3 QG2 ILE 91 - QG2 THR 110 far 0 69 0 - 9.6-9.9 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 6 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 - 6.6-8.4 HG2 PRO 57 - HA ARG 55 far 0 89 0 - 8.2-8.5 HB2 ARG 124 - HA LEU 116 far 0 44 0 - 8.3-8.9 HG LEU 66 - HA ARG 55 far 0 78 0 - 8.8-9.7 HG2 PRO 57 - HA LEU 116 far 0 68 0 - 9.6-10.1 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 5 assignments used, quality = 1.00: * HG2 ARG 55 + HA ARG 55 OK 100 100 100 100 2.2-3.9 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 - 7.4-8.1 HB3 LEU 79 - HA LEU 116 far 0 78 0 - 8.3-8.6 HG3 ARG 124 - HA LEU 116 far 0 55 0 - 9.7-10.8 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 6 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 2.2-3.9 3.9=100 HB2 LEU 66 - HA LEU 116 far 0 55 0 - 7.4-8.1 HB2 GLU 122 - HA LEU 116 far 0 46 0 - 8.2-9.9 HB3 LEU 79 - HA LEU 116 far 0 80 0 - 8.3-8.6 HG3 ARG 124 - HA LEU 116 far 0 50 0 - 9.7-10.8 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 2.4-3.0 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 2.4-3.0 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 2.0-4.2 3.9=100 HD3 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.2-3.9 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 2.2-3.9 3.9=100 HD2 ARG 55 + HB3 ARG 55 OK 100 100 100 100 2.0-4.2 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 2.2-3.9 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 - 8.7-13.7 HA THR 51 - HG3 ARG 55 far 0 88 0 - 9.6-13.9 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 10 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 2.4-3.0 3.0=100 HB ILE 83 - HG3 ARG 109 far 0 35 0 - 4.5-7.1 HB ILE 83 - HG2 ARG 109 far 0 68 0 - 4.8-7.1 HG2 PRO 57 - HG2 ARG 55 far 0 89 0 - 6.0-9.9 HG2 PRO 57 - HG3 ARG 55 far 0 88 0 - 6.1-10.1 HD3 LYS 86 - HG3 ARG 109 far 0 30 0 - 7.5-11.6 HD3 LYS 86 - HG2 ARG 109 far 0 59 0 - 8.5-12.5 HG LEU 66 - HG3 ARG 55 far 0 78 0 - 8.7-12.1 HG LEU 66 - HG2 ARG 55 far 0 78 0 - 8.8-12.1 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 12 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 - 6.6-10.1 HD3 ARG 140 - HG3 ARG 109 far 0 33 0 - 6.7-10.7 HB3 TYR 117 - HG2 ARG 109 far 0 66 0 - 7.3-8.2 HD3 ARG 140 - HG2 ARG 109 far 0 64 0 - 8.0-12.2 HD2 ARG 140 - HG2 ARG 109 far 0 64 0 - 8.1-11.5 HB3 TYR 117 - HG3 ARG 109 far 0 34 0 - 9.0-9.6 HA VAL 73 - HG2 ARG 109 far 0 76 0 - 9.0-10.7 HA VAL 73 - HG3 ARG 109 far 0 40 0 - 9.8-11.6 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 12 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 - 6.6-10.1 HD3 ARG 140 - HG3 ARG 109 far 0 28 0 - 6.7-10.7 HB3 TYR 117 - HG2 ARG 109 far 0 58 0 - 7.3-8.2 HD3 ARG 140 - HG2 ARG 109 far 0 56 0 - 8.0-12.2 HD2 ARG 140 - HG2 ARG 109 far 0 56 0 - 8.1-11.5 HB3 TYR 117 - HG3 ARG 109 far 0 29 0 - 9.0-9.6 HA VAL 73 - HG2 ARG 109 far 0 75 0 - 9.0-10.7 HA VAL 73 - HG3 ARG 109 far 0 40 0 - 9.8-11.6 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 2.2-3.9 3.9=100 HA THR 51 - HG2 ARG 55 far 0 88 0 - 8.7-13.7 HA THR 51 - HG3 ARG 55 far 0 89 0 - 9.6-13.9 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 2.4-3.0 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 - 4.8-7.1 HG2 PRO 57 - HG2 ARG 55 far 0 88 0 - 6.0-9.9 HG2 PRO 57 - HG3 ARG 55 far 0 89 0 - 6.1-10.1 HD3 LYS 86 - HG2 ARG 109 far 0 58 0 - 8.5-12.5 HG LEU 66 - HG3 ARG 55 far 0 78 0 - 8.7-12.1 HG LEU 66 - HG2 ARG 55 far 0 78 0 - 8.8-12.1 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 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 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 HB3 TYR 117 - HG2 ARG 109 far 0 64 0 - 7.3-8.2 HD3 ARG 140 - HG2 ARG 109 far 0 62 0 - 8.0-12.2 HD2 ARG 140 - HG2 ARG 109 far 0 62 0 - 8.1-11.5 HA VAL 73 - HG2 ARG 109 far 0 74 0 - 9.0-10.7 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 8 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 HB3 TYR 117 - HG2 ARG 109 far 0 56 0 - 7.3-8.2 HD3 ARG 140 - HG2 ARG 109 far 0 54 0 - 8.0-12.2 HD2 ARG 140 - HG2 ARG 109 far 0 54 0 - 8.1-11.5 HA VAL 73 - HG2 ARG 109 far 0 73 0 - 9.0-10.7 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 2.5-5.4 1405=100, 1406/1.8=100...(11) HA ARG 55 + HD3 ARG 55 OK 99 99 100 100 2.1-5.4 1405/1.8=100, 1406=99...(11) HA THR 51 - HD3 ARG 55 far 0 86 0 - 8.3-13.6 HA THR 51 - HD2 ARG 55 far 0 89 0 - 8.4-15.1 Violated in 0 structures by 0.00 A. Peak 1430 from aliabs.peaks (1.78, 3.20, 43.06 ppm; 3.79 A increased from 3.37 A): 2 out of 14 assignments used, quality = 1.00: HB3 ARG 55 + HD3 ARG 55 OK 98 99 100 99 2.2-3.9 3.9=89, 2.9/1406=61...(10) * HB3 ARG 55 + HD2 ARG 55 OK 85 100 85 99 2.0-4.2 3.9=89, 2.9/1405=61...(10) HB3 ARG 145 - HD3 ARG 144 far 0 68 0 - 4.9-9.8 HB3 ARG 145 - HD2 ARG 144 far 0 52 0 - 4.9-9.6 HG2 PRO 57 - HD3 ARG 55 far 0 86 0 - 6.2-10.7 HG2 PRO 57 - HD2 ARG 55 far 0 89 0 - 6.6-11.5 HB3 ARG 145 - HD3 ARG 140 far 0 63 0 - 6.8-20.2 HB3 ARG 145 - HD2 ARG 141 far 0 85 0 - 7.7-17.5 HB3 ARG 145 - HD2 ARG 140 far 0 63 0 - 8.1-20.6 HG LEU 66 - HD2 ARG 55 far 0 78 0 - 8.8-13.2 HG LEU 66 - HD3 ARG 55 far 0 75 0 - 8.9-13.1 HB3 ARG 145 - HD3 ARG 141 far 0 82 0 - 9.1-16.3 HB ILE 83 - HD2 ARG 140 far 0 60 0 - 9.5-11.6 HB ILE 83 - HD3 ARG 140 far 0 60 0 - 9.5-12.2 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 24 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 - HD2 ARG 144 far 3 54 5 - 3.6-10.1 HG3 ARG 145 - HD2 ARG 144 far 0 54 0 - 4.2-9.9 HG3 ARG 145 - HD3 ARG 144 far 0 69 0 - 4.8-9.7 HG2 ARG 145 - HD3 ARG 144 far 0 69 0 - 5.3-9.2 HG3 ARG 145 - HD3 ARG 140 far 0 65 0 - 5.5-19.7 HG2 ARG 145 - HD3 ARG 140 far 0 65 0 - 6.5-19.3 HG3 ARG 109 - HD2 ARG 140 far 0 50 0 - 6.6-10.1 HG3 ARG 109 - HD3 ARG 140 far 0 50 0 - 6.7-10.7 HG3 ARG 145 - HD2 ARG 140 far 0 65 0 - 6.7-20.2 HG3 ARG 145 - HD2 ARG 141 far 0 86 0 - 7.0-19.3 QB ALA 135 - HD3 ARG 140 far 0 47 0 - 7.8-9.4 HG2 ARG 145 - HD2 ARG 140 far 0 65 0 - 7.8-20.7 QB ALA 135 - HD2 ARG 140 far 0 47 0 - 7.9-9.3 HG2 ARG 109 - HD3 ARG 140 far 0 67 0 - 8.0-12.2 QB ALA 135 - HD3 ARG 141 far 0 63 0 - 8.1-10.7 QB ALA 135 - HD2 ARG 141 far 0 66 0 - 8.1-10.8 HG2 ARG 109 - HD2 ARG 140 far 0 67 0 - 8.1-11.5 HG3 ARG 145 - HD3 ARG 141 far 0 84 0 - 8.5-17.9 HG2 ARG 145 - HD2 ARG 141 far 0 86 0 - 8.6-19.8 HG2 ARG 145 - HD3 ARG 141 far 0 84 0 - 9.9-18.5 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 24 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 - HD2 ARG 144 far 3 52 5 - 3.6-10.1 HG3 ARG 145 - HD2 ARG 144 far 0 52 0 - 4.2-9.9 HG3 ARG 145 - HD3 ARG 144 far 0 68 0 - 4.8-9.7 HG2 ARG 145 - HD3 ARG 144 far 0 68 0 - 5.3-9.2 HG3 ARG 145 - HD3 ARG 140 far 0 63 0 - 5.5-19.7 HG2 ARG 145 - HD3 ARG 140 far 0 63 0 - 6.5-19.3 HG3 ARG 109 - HD2 ARG 140 far 0 47 0 - 6.6-10.1 HG3 ARG 109 - HD3 ARG 140 far 0 47 0 - 6.7-10.7 HG3 ARG 145 - HD2 ARG 140 far 0 63 0 - 6.7-20.2 HG3 ARG 145 - HD2 ARG 141 far 0 85 0 - 7.0-19.3 QB ALA 135 - HD3 ARG 140 far 0 50 0 - 7.8-9.4 HG2 ARG 145 - HD2 ARG 140 far 0 63 0 - 7.8-20.7 QB ALA 135 - HD2 ARG 140 far 0 50 0 - 7.9-9.3 HG2 ARG 109 - HD3 ARG 140 far 0 66 0 - 8.0-12.2 QB ALA 135 - HD3 ARG 141 far 0 67 0 - 8.1-10.7 QB ALA 135 - HD2 ARG 141 far 0 70 0 - 8.1-10.8 HG2 ARG 109 - HD2 ARG 140 far 0 66 0 - 8.1-11.5 HG3 ARG 145 - HD3 ARG 141 far 0 82 0 - 8.5-17.9 HG2 ARG 145 - HD2 ARG 141 far 0 85 0 - 8.6-19.8 HG2 ARG 145 - HD3 ARG 141 far 0 82 0 - 9.9-18.5 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 2.1-5.4 1406=100, 1405/1.8=100...(11) HA ARG 55 + HD2 ARG 55 OK 99 99 100 100 2.5-5.4 1406/1.8=100, 1405=99...(11) HA THR 51 - HD3 ARG 55 far 0 89 0 - 8.3-13.6 HA THR 51 - HD2 ARG 55 far 0 86 0 - 8.4-15.1 Violated in 0 structures by 0.00 A. Peak 1437 from aliabs.peaks (1.78, 3.20, 43.06 ppm; 3.77 A increased from 3.35 A): 2 out of 10 assignments used, quality = 1.00: * HB3 ARG 55 + HD3 ARG 55 OK 99 100 100 99 2.2-3.9 3.9=87, 2.9/1406=61...(10) HB3 ARG 55 + HD2 ARG 55 OK 84 99 85 99 2.0-4.2 3.9=87, 2.9/1405=60...(10) HB3 ARG 145 - HD3 ARG 144 far 0 79 0 - 4.9-9.8 HB3 ARG 145 - HD2 ARG 144 far 0 68 0 - 4.9-9.6 HG2 PRO 57 - HD3 ARG 55 far 0 89 0 - 6.2-10.7 HG2 PRO 57 - HD2 ARG 55 far 0 86 0 - 6.6-11.5 HB3 ARG 145 - HD2 ARG 141 far 0 81 0 - 7.7-17.5 HG LEU 66 - HD2 ARG 55 far 0 75 0 - 8.8-13.2 HG LEU 66 - HD3 ARG 55 far 0 78 0 - 8.9-13.1 HB3 ARG 145 - HD3 ARG 141 far 0 73 0 - 9.1-16.3 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 14 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 - HD2 ARG 144 far 3 69 5 - 3.6-10.1 HG3 ARG 145 - HD2 ARG 144 far 0 69 0 - 4.2-9.9 HG3 ARG 145 - HD3 ARG 144 far 0 81 0 - 4.8-9.7 HG2 ARG 145 - HD3 ARG 144 far 0 81 0 - 5.3-9.2 HG3 ARG 145 - HD2 ARG 141 far 0 82 0 - 7.0-19.3 QB ALA 135 - HD3 ARG 141 far 0 55 0 - 8.1-10.7 QB ALA 135 - HD2 ARG 141 far 0 62 0 - 8.1-10.8 HG3 ARG 145 - HD3 ARG 141 far 0 75 0 - 8.5-17.9 HG2 ARG 145 - HD2 ARG 141 far 0 82 0 - 8.6-19.8 HG2 ARG 145 - HD3 ARG 141 far 0 75 0 - 9.9-18.5 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 14 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 - HD2 ARG 144 far 3 68 5 - 3.6-10.1 HG3 ARG 145 - HD2 ARG 144 far 0 68 0 - 4.2-9.9 HG3 ARG 145 - HD3 ARG 144 far 0 79 0 - 4.8-9.7 HG2 ARG 145 - HD3 ARG 144 far 0 79 0 - 5.3-9.2 HG3 ARG 145 - HD2 ARG 141 far 0 81 0 - 7.0-19.3 QB ALA 135 - HD3 ARG 141 far 0 59 0 - 8.1-10.7 QB ALA 135 - HD2 ARG 141 far 0 66 0 - 8.1-10.8 HG3 ARG 145 - HD3 ARG 141 far 0 73 0 - 8.5-17.9 HG2 ARG 145 - HD2 ARG 141 far 0 81 0 - 8.6-19.8 HG2 ARG 145 - HD3 ARG 141 far 0 73 0 - 9.9-18.5 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 2.2-2.6 3.2=100 HB2 LEU 64 - HA ILE 56 far 0 60 0 - 6.3-8.0 QD1 LEU 64 - HA ILE 56 far 0 78 0 - 6.8-7.6 QD1 LEU 97 - HA ILE 56 far 0 100 0 - 8.9-10.2 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 HB2 LEU 64 - HB ILE 56 far 0 60 0 - 6.4-8.2 QD1 LEU 64 - HB ILE 56 far 0 78 0 - 6.9-8.2 QD1 LEU 97 - HB ILE 56 far 0 100 0 - 8.6-10.3 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 4.4-5.0 ~10911=92, ~10595=91...(24) HG13 ILE 56 + HB ILE 56 OK 95 95 100 100 2.5-3.0 3.0=100 QG2 THR 18 - HB ILE 56 far 15 100 15 - 5.8-14.4 QG2 THR 107 - HB ILE 56 far 0 63 0 - 8.5-9.5 QD1 LEU 69 - HB ILE 56 far 0 99 0 - 9.6-10.6 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 2.5-3.0 3.0=100 QD1 LEU 26 + HB ILE 56 OK 100 100 100 100 4.4-5.0 ~10911=92, ~10595=91...(24) 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 14 90 15 - 5.8-14.4 QG2 THR 107 - HB ILE 56 far 0 92 0 - 8.5-9.5 QD1 LEU 69 - HB ILE 56 far 0 83 0 - 9.6-10.6 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 2.3-2.7 3.2=100 QD2 LEU 64 - HB ILE 56 far 0 100 0 - 5.8-7.2 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 4 assignments used, quality = 1.00: * HA ILE 56 + QG2 ILE 56 OK 100 100 100 100 2.2-2.6 3.2=100 HA ASP 65 - QG2 ILE 56 far 0 83 0 - 4.6-5.2 HA ARG 144 - QG2 ILE 136 far 0 36 0 - 7.1-14.2 HA THR 18 - QG2 ILE 56 far 0 68 0 - 9.4-14.7 Violated in 0 structures by 0.00 A. Peak 1459 from aliabs.peaks (1.99, 0.89, 17.29 ppm; 2.73 A): 2 out of 10 assignments used, quality = 1.00: * HB ILE 56 + QG2 ILE 56 OK 100 100 100 100 2.1-2.1 2.1=100 QE MET 59 + QG2 ILE 101 OK 55 80 80 87 1.9-3.8 9200/10181=32, 10407=23...(19) HB VAL 63 - QG2 ILE 56 far 9 89 10 - 2.4-3.6 QE MET 113 - QG2 ILE 136 far 0 48 0 - 3.2-3.7 HB2 GLN 111 - QG2 ILE 56 far 0 99 0 - 6.4-7.0 QE MET 59 - QG2 ILE 56 far 0 81 0 - 6.6-7.4 HB2 GLN 111 - QG2 ILE 101 far 0 99 0 - 7.7-8.6 HB2 GLU 142 - QG2 ILE 136 far 0 60 0 - 7.7-8.4 QE MET 11 - QG2 ILE 101 far 0 98 0 - 8.3-11.4 QE MET 59 - QG2 ILE 136 far 0 42 0 - 9.6-10.6 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): 3 out of 13 assignments used, quality = 1.00: * HG12 ILE 56 + QG2 ILE 56 OK 100 100 100 100 2.3-3.2 3.2=100 QD1 LEU 26 + QG2 ILE 56 OK 95 97 100 97 2.4-3.3 9863/9901=35...(20) HG13 ILE 56 + QG2 ILE 56 OK 95 95 100 100 2.5-3.2 3.2=100 QG2 THR 107 - QG2 ILE 101 far 0 62 0 - 3.8-4.3 QG2 THR 92 - QG2 ILE 101 far 0 59 0 - 4.2-5.1 QG2 THR 18 - QG2 ILE 56 far 0 100 0 - 6.2-13.6 QG2 THR 107 - QG2 ILE 56 far 0 63 0 - 6.3-6.9 QD1 LEU 69 - QG2 ILE 56 far 0 99 0 - 6.4-7.1 HB3 LEU 108 - QG2 ILE 101 far 0 99 0 - 6.9-7.7 QD1 LEU 69 - QG2 ILE 101 far 0 99 0 - 7.1-7.9 QG2 THR 92 - QG2 ILE 56 far 0 60 0 - 8.6-9.0 QG2 THR 107 - QG2 ILE 136 far 0 31 0 - 8.6-9.6 HB3 LEU 108 - QG2 ILE 136 far 0 60 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 1462 from aliabs.peaks (1.20, 0.89, 17.29 ppm; 3.19 A): 3 out of 11 assignments used, quality = 1.00: * HG13 ILE 56 + QG2 ILE 56 OK 99 100 100 99 2.5-3.2 3.2=99 QD1 LEU 26 + QG2 ILE 56 OK 96 100 100 96 2.4-3.3 9863/9901=37...(20) HG12 ILE 56 + QG2 ILE 56 OK 94 95 100 99 2.3-3.2 3.2=99 QG2 THR 107 - QG2 ILE 101 far 0 91 0 - 3.8-4.3 QG2 THR 18 - QG2 ILE 56 far 0 90 0 - 6.2-13.6 QG2 THR 107 - QG2 ILE 56 far 0 92 0 - 6.3-6.9 QD1 LEU 69 - QG2 ILE 56 far 0 83 0 - 6.4-7.1 HB3 LEU 108 - QG2 ILE 101 far 0 98 0 - 6.9-7.7 QD1 LEU 69 - QG2 ILE 101 far 0 82 0 - 7.1-7.9 QG2 THR 107 - QG2 ILE 136 far 0 51 0 - 8.6-9.6 HB3 LEU 108 - QG2 ILE 136 far 0 58 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 1463 from aliabs.peaks (0.65, 0.89, 17.29 ppm; 3.05 A): 1 out of 5 assignments used, quality = 1.00: * QD1 ILE 56 + QG2 ILE 56 OK 100 100 100 100 1.8-2.1 1481=100, 1479/3.2=31...(19) QD2 LEU 64 - QG2 ILE 56 far 5 100 5 - 3.4-4.4 QD2 LEU 79 - QG2 ILE 136 far 0 54 0 - 6.2-6.4 QD2 LEU 64 - QG2 ILE 101 far 0 99 0 - 6.3-7.0 HB3 LEU 116 - QG2 ILE 56 far 0 73 0 - 9.1-10.5 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 6 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 5.2-5.4 ~9866=97, ~11202=74...(9) HB ILE 56 + HG13 ILE 56 OK 84 84 100 100 2.5-3.0 3.0=100 HB VAL 63 + HG13 ILE 56 OK 69 69 100 100 5.5-6.3 ~9866=97, 8356/1.8=82...(9) HB2 GLN 111 - HG12 ILE 56 far 0 99 0 - 9.0-11.6 HB2 GLN 111 - HG13 ILE 56 far 0 81 0 - 9.6-11.0 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 9 assignments used, quality = 1.00: * QG2 ILE 56 + HG12 ILE 56 OK 100 100 100 100 2.3-3.2 3.2=100 QG2 ILE 56 + HG13 ILE 56 OK 84 84 100 100 2.5-3.2 3.2=100 QD1 LEU 64 - HG12 ILE 56 far 0 78 0 - 7.0-9.0 QD1 LEU 64 - HG13 ILE 56 far 0 59 0 - 7.2-8.9 HB2 LEU 64 - HG12 ILE 56 far 0 60 0 - 7.6-9.7 HB2 LEU 64 - HG13 ILE 56 far 0 44 0 - 8.0-9.4 QD1 LEU 97 - HG12 ILE 56 far 0 100 0 - 9.3-11.8 HB3 LEU 42 - HG12 ILE 56 far 0 81 0 - 9.3-12.1 HB3 LEU 42 - HG13 ILE 56 far 0 61 0 - 9.7-11.4 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 4 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 0 100 0 - 6.1-8.0 QD2 LEU 64 - HG13 ILE 56 far 0 83 0 - 6.2-7.8 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 6 assignments used, quality = 1.00: * HB ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.5-3.0 3.0=100 HB VAL 63 + HG13 ILE 56 OK 89 89 100 100 5.5-6.3 ~9866=93, 8356/1.8=80...(9) 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 5.2-5.4 ~9866=93, ~11202=67...(8) HB2 GLN 111 - HG12 ILE 56 far 0 81 0 - 9.0-11.6 HB2 GLN 111 - HG13 ILE 56 far 0 99 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 1474 from aliabs.peaks (0.89, 1.20, 26.58 ppm; 6.80 A): 2 out of 9 assignments used, quality = 1.00: * QG2 ILE 56 + HG13 ILE 56 OK 100 100 100 100 2.5-3.2 3.2=100 QG2 ILE 56 + HG12 ILE 56 OK 84 84 100 100 2.3-3.2 3.2=100 QD1 LEU 64 - HG12 ILE 56 far 3 59 5 - 7.0-9.0 QD1 LEU 64 - HG13 ILE 56 far 0 78 0 - 7.2-8.9 HB2 LEU 64 - HG12 ILE 56 far 0 44 0 - 7.6-9.7 HB2 LEU 64 - HG13 ILE 56 far 0 60 0 - 8.0-9.4 QD1 LEU 97 - HG12 ILE 56 far 0 83 0 - 9.3-11.8 HB3 LEU 42 - HG12 ILE 56 far 0 61 0 - 9.3-12.1 HB3 LEU 42 - HG13 ILE 56 far 0 81 0 - 9.7-11.4 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 4 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 0 83 0 - 6.1-8.0 QD2 LEU 64 - HG13 ILE 56 far 0 100 0 - 6.2-7.8 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 3.6-3.8 4.2=100 HA ASP 65 + QD1 ILE 56 OK 78 83 100 95 5.1-5.9 10901/10595=77...(5) HA THR 18 - QD1 ILE 56 far 0 68 0 - 7.3-14.2 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 4 assignments used, quality = 1.00: * HB ILE 56 + QD1 ILE 56 OK 100 100 100 100 2.3-2.7 3.2=100 HB VAL 63 + QD1 ILE 56 OK 89 89 100 100 3.3-4.1 2.1/9866=87...(11) HB2 GLN 111 - QD1 ILE 56 far 0 99 0 - 8.6-9.6 QE MET 59 - QD1 ILE 56 far 0 81 0 - 8.8-9.7 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 5 assignments used, quality = 1.00: * QG2 ILE 56 + QD1 ILE 56 OK 100 100 100 100 1.8-2.1 3.1=100 QD1 LEU 64 - QD1 ILE 56 far 0 78 0 - 5.7-6.8 HB2 LEU 64 - QD1 ILE 56 far 0 60 0 - 6.7-7.5 HB3 LEU 42 - QD1 ILE 56 far 0 81 0 - 7.6-9.0 QD1 LEU 97 - QD1 ILE 56 far 0 100 0 - 7.9-9.1 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 6 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 1.8-2.2 2.1/10595=100...(24) 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 5 100 5 - 4.6-13.2 QD1 LEU 69 - QD1 ILE 56 far 0 99 0 - 7.8-8.7 QG2 THR 107 - QD1 ILE 56 far 0 63 0 - 8.5-9.2 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 1.8-2.2 2.1/10595=100...(24) 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 - 4.6-13.2 QD1 LEU 69 - QD1 ILE 56 far 0 83 0 - 7.8-8.7 QG2 THR 107 - QD1 ILE 56 far 0 92 0 - 8.5-9.2 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 4 assignments used, quality = 1.00: * HA ILE 56 + HD2 PRO 57 OK 100 100 100 100 2.1-2.1 3.8=100 HA ILE 56 + HD3 PRO 57 OK 97 97 100 100 2.3-2.3 3.8=100 HA ASP 65 - HD2 PRO 57 far 0 83 0 - 6.9-7.3 HA ASP 65 - HD3 PRO 57 far 0 77 0 - 8.7-9.1 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 2.1-2.1 3.8=100 HD3 PRO 57 + HA ILE 56 OK 99 99 100 100 2.3-2.3 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 4 assignments used, quality = 1.00: * HA ILE 56 + HD3 PRO 57 OK 100 100 100 100 2.3-2.3 3.8=100 HA ILE 56 + HD2 PRO 57 OK 97 97 100 100 2.1-2.1 3.8=100 HA ASP 65 - HD2 PRO 57 far 0 77 0 - 6.9-7.3 HA ASP 65 - HD3 PRO 57 far 0 83 0 - 8.7-9.1 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 2.3-2.3 3.8=100 HD2 PRO 57 + HA ILE 56 OK 99 99 100 100 2.1-2.1 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 4 assignments used, quality = 1.00: * HA PRO 57 + HD2 PRO 57 OK 100 100 100 100 4.1-4.1 3.6=100 HA PRO 57 + HD3 PRO 57 OK 97 97 100 100 3.6-3.6 3.6=100 HA ILE 58 + HD2 PRO 57 OK 58 85 100 69 5.6-5.9 8362/8359=35...(4) HA ILE 58 + HD3 PRO 57 OK 54 79 100 69 6.6-6.7 8362/8359=33...(4) Violated in 0 structures by 0.00 A. Peak 1490 from aliabs.peaks (1.66, 3.36, 49.79 ppm; 6.52 A): 5 out of 9 assignments used, quality = 1.00: * HB2 PRO 57 + HD2 PRO 57 OK 100 100 100 100 4.0-4.0 3.0=100 HB2 PRO 57 + HD3 PRO 57 OK 97 97 100 100 3.9-3.9 3.0=100 HB3 LEU 64 + HD2 PRO 57 OK 60 60 100 100 3.0-4.6 ~9879=86, ~11011=85...(37) HB3 LEU 64 + HD3 PRO 57 OK 55 55 100 100 4.4-5.9 ~9879=86, ~11011=85...(36) HB2 LYS 114 + HD3 PRO 57 OK 35 95 100 37 5.4-6.5 9353/9346=36 HB2 LYS 114 - HD2 PRO 57 poor 16 99 40 40 6.4-7.7 9353/9346=39 HB3 LEU 26 - HD2 PRO 57 far 0 97 0 - 8.0-9.3 HB2 LEU 95 - HD2 PRO 57 far 0 99 0 - 9.6-10.3 HB3 LEU 26 - HD3 PRO 57 far 0 92 0 - 9.6-10.7 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 3 assignments used, quality = 1.00: * HB3 PRO 57 + HD2 PRO 57 OK 100 100 100 100 3.9-3.9 3.0=100 HB3 PRO 57 + HD3 PRO 57 OK 97 97 100 100 3.0-3.0 3.0=100 HB2 GLN 25 - HD2 PRO 57 far 0 92 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 1492 from aliabs.peaks (1.80, 3.36, 49.79 ppm; 5.66 A): 3 out of 6 assignments used, quality = 1.00: * HG2 PRO 57 + HD2 PRO 57 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 57 + HD3 PRO 57 OK 97 97 100 100 2.3-2.3 2.3=100 HB3 ARG 55 + HD3 PRO 57 OK 30 83 55 66 5.1-6.9 1414/4.7=62, 1508/3.6=4...(4) HB3 ARG 55 - HD2 PRO 57 far 0 89 0 - 6.0-7.8 HB3 MET 59 - HD2 PRO 57 far 0 78 0 - 6.9-8.9 HB3 MET 59 - HD3 PRO 57 far 0 72 0 - 7.6-9.6 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 4 assignments used, quality = 1.00: * HG3 PRO 57 + HD2 PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 HG3 PRO 57 + HD3 PRO 57 OK 97 97 100 100 3.0-3.0 2.3=100 HD3 LYS 114 - HD3 PRO 57 poor 12 58 20 - 6.4-8.9 HD3 LYS 114 - HD2 PRO 57 far 0 63 0 - 7.6-10.4 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 4 assignments used, quality = 1.00: * HA PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.6-3.6 3.6=100 HA PRO 57 + HD2 PRO 57 OK 97 97 100 100 4.1-4.1 3.6=100 HA ILE 58 + HD3 PRO 57 OK 59 85 100 69 6.6-6.7 8270/4.2=33...(4) HA ILE 58 + HD2 PRO 57 OK 52 79 100 66 5.6-5.9 8270/4.2=33...(4) Violated in 0 structures by 0.00 A. Peak 1498 from aliabs.peaks (1.66, 3.37, 49.79 ppm; 6.52 A): 5 out of 9 assignments used, quality = 1.00: * HB2 PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.9-3.9 3.0=100 HB2 PRO 57 + HD2 PRO 57 OK 97 97 100 100 4.0-4.0 3.0=100 HB3 LEU 64 + HD3 PRO 57 OK 60 60 100 100 4.4-5.9 ~9879=86, ~11011=85...(36) HB3 LEU 64 + HD2 PRO 57 OK 55 55 100 100 3.0-4.6 ~9879=86, ~11011=85...(37) HB2 LYS 114 + HD3 PRO 57 OK 39 99 100 40 5.4-6.5 9353/9346=38 HB2 LYS 114 - HD2 PRO 57 poor 15 95 40 40 6.4-7.7 9353/9346=39 HB3 LEU 26 - HD2 PRO 57 far 0 92 0 - 8.0-9.3 HB2 LEU 95 - HD2 PRO 57 far 0 94 0 - 9.6-10.3 HB3 LEU 26 - HD3 PRO 57 far 0 97 0 - 9.6-10.7 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 3 assignments used, quality = 1.00: * HB3 PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 PRO 57 + HD2 PRO 57 OK 97 97 100 100 3.9-3.9 3.0=100 HB2 GLN 25 - HD2 PRO 57 far 0 86 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 1500 from aliabs.peaks (1.80, 3.37, 49.79 ppm; 5.66 A): 3 out of 6 assignments used, quality = 1.00: * HG2 PRO 57 + HD3 PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 57 + HD2 PRO 57 OK 97 97 100 100 2.7-2.7 2.3=100 HB3 ARG 55 + HD3 PRO 57 OK 32 89 55 66 5.1-6.9 1414/4.7=62, 3.0/1501=4...(4) HB3 ARG 55 - HD2 PRO 57 far 0 83 0 - 6.0-7.8 HB3 MET 59 - HD2 PRO 57 far 0 72 0 - 6.9-8.9 HB3 MET 59 - HD3 PRO 57 far 0 78 0 - 7.6-9.6 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 4 assignments used, quality = 1.00: * HG3 PRO 57 + HD3 PRO 57 OK 100 100 100 100 3.0-3.0 2.3=100 HG3 PRO 57 + HD2 PRO 57 OK 97 97 100 100 2.3-2.3 2.3=100 HD3 LYS 114 - HD3 PRO 57 poor 13 63 20 - 6.4-8.9 HD3 LYS 114 - HD2 PRO 57 far 0 58 0 - 7.6-10.4 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 3 assignments used, quality = 1.00: * HB2 PRO 57 + HA PRO 57 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 LEU 64 - HA PRO 57 far 0 60 0 - 5.0-5.7 HB2 LYS 114 - HA PRO 57 far 0 99 0 - 7.8-8.8 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 1 assignment used, quality = 1.00: * HB3 PRO 57 + HA PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 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 4.0-4.0 3.8=100 HB3 ARG 55 - HA PRO 57 far 0 89 0 - 5.2-7.4 HB3 MET 59 - HA PRO 57 far 0 78 0 - 5.8-8.0 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 2 assignments used, quality = 1.00: * HG3 PRO 57 + HA PRO 57 OK 100 100 100 100 3.9-3.9 3.8=100 HD3 LYS 114 - HA PRO 57 far 0 63 0 - 7.7-10.3 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 4.1-4.1 3.6=100 HD3 PRO 57 + HA PRO 57 OK 99 99 100 100 3.6-3.6 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 3.6-3.6 3.6=100 HD2 PRO 57 + HA PRO 57 OK 99 99 100 100 4.1-4.1 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 3 assignments used, quality = 1.00: * HA PRO 57 + HB2 PRO 57 OK 100 100 100 100 2.7-2.7 2.3=100 HA ILE 58 - HB2 PRO 57 far 0 85 0 - 4.7-4.9 HA ASP 30 - HB VAL 71 far 0 63 0 - 8.8-10.3 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 2 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 - 6.9-7.2 Violated in 0 structures by 0.00 A. Peak 1516 from aliabs.peaks (1.80, 1.66, 31.82 ppm; 3.45 A): 1 out of 7 assignments used, quality = 1.00: * HG2 PRO 57 + HB2 PRO 57 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 LEU 72 - HB VAL 71 far 0 91 0 - 4.1-4.2 HB3 MET 59 - HB2 PRO 57 far 0 78 0 - 4.1-6.3 HB3 MET 68 - HB VAL 71 far 0 68 0 - 5.2-5.3 HG LEU 72 - HB VAL 71 far 0 82 0 - 5.4-5.6 HB3 ARG 55 - HB2 PRO 57 far 0 89 0 - 7.6-9.6 HG LEU 39 - HB VAL 71 far 0 58 0 - 9.4-10.2 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 5 assignments used, quality = 1.00: * HG3 PRO 57 + HB2 PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 HD3 LYS 114 - HB2 PRO 57 far 0 63 0 - 6.6-9.7 HB2 LEU 29 - HB VAL 71 far 0 84 0 - 8.1-9.2 HD2 LYS 76 - HB VAL 71 far 0 63 0 - 9.0-9.6 HG3 LYS 76 - HB VAL 71 far 0 85 0 - 9.4-9.7 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 4.0-4.0 3.0=100 HD3 PRO 57 + HB2 PRO 57 OK 99 99 100 100 3.9-3.9 3.0=100 HB3 PHE 38 - HB VAL 71 far 0 77 0 - 8.6-9.4 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 3.9-3.9 3.0=100 HD2 PRO 57 + HB2 PRO 57 OK 99 99 100 100 4.0-4.0 3.0=100 HB3 PHE 38 - HB VAL 71 far 0 61 0 - 8.6-9.4 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 3 assignments used, quality = 1.00: * HA PRO 57 + HB3 PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 HA ILE 58 - HB3 PRO 57 far 0 85 0 - 5.9-6.0 HA ASP 40 - HB2 MET 46 far 0 97 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 1522 from aliabs.peaks (1.66, 2.19, 31.82 ppm; 3.68 A): 1 out of 6 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 far 0 60 0 - 4.6-5.6 HB2 LYS 114 - HB3 PRO 57 far 0 99 0 - 5.8-6.7 HD3 LYS 48 - HB2 MET 46 far 0 91 0 - 6.4-8.0 HD2 LYS 48 - HB2 MET 46 far 0 98 0 - 6.9-9.0 HB2 LYS 114 - HB2 MET 46 far 0 98 0 - 8.5-9.8 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 2.3-2.3 2.3=100 HB3 MET 59 - HB3 PRO 57 far 0 78 0 - 5.8-8.1 HB3 ARG 55 - HB3 PRO 57 far 0 89 0 - 6.4-8.3 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 3 assignments used, quality = 1.00: * HG3 PRO 57 + HB3 PRO 57 OK 100 100 100 100 3.0-3.0 2.3=100 HD3 LYS 114 - HB3 PRO 57 far 3 63 5 - 5.5-8.4 HB2 GLU 122 - HB2 MET 46 far 0 96 0 - 8.3-12.4 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 3.9-3.9 3.0=100 HD3 PRO 57 + HB3 PRO 57 OK 99 99 100 100 3.0-3.0 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 3.0-3.0 3.0=100 HD2 PRO 57 + HB3 PRO 57 OK 99 99 100 100 3.9-3.9 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): 1 out of 2 assignments used, quality = 1.00: * HA PRO 57 + HG2 PRO 57 OK 100 100 100 100 4.0-4.0 3.8=100 HA ILE 58 - HG2 PRO 57 far 0 85 0 - 6.6-6.7 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 4 assignments used, quality = 1.00: * HB2 PRO 57 + HG2 PRO 57 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 LEU 64 + HG2 PRO 57 OK 51 60 85 100 3.6-4.8 3.1/9879=71, ~10628=42...(29) HB2 LYS 114 - HG2 PRO 57 far 0 99 0 - 4.8-5.7 HB3 LEU 26 - HG2 PRO 57 far 0 97 0 - 10.0-11.8 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 2 assignments used, quality = 1.00: * HB3 PRO 57 + HG2 PRO 57 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 MET 113 - HG2 PRO 57 far 0 100 0 - 9.1-9.7 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 - 5.2-8.4 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 2.7-2.7 2.3=100 HD3 PRO 57 + HG2 PRO 57 OK 99 99 100 100 2.3-2.3 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 2.3-2.3 2.3=100 HD2 PRO 57 + HG2 PRO 57 OK 99 99 100 100 2.7-2.7 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 2 assignments used, quality = 1.00: * HA PRO 57 + HG3 PRO 57 OK 100 100 100 100 3.9-3.9 3.8=100 HA ILE 58 + HG3 PRO 57 OK 40 85 100 47 5.1-5.3 11243/11012=20...(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 2.3-2.3 2.3=100 HB3 LEU 64 + HG3 PRO 57 OK 60 60 100 100 1.9-3.1 3.1/11012=62...(31) HB2 LYS 114 - HG3 PRO 57 far 0 99 0 - 6.5-7.4 HB2 LEU 95 - HG3 PRO 57 far 0 99 0 - 8.6-9.4 HG LEU 97 - HG3 PRO 57 far 0 68 0 - 9.0-9.9 HB3 LEU 26 - HG3 PRO 57 far 0 97 0 - 9.1-10.8 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 2 assignments used, quality = 1.00: * HB3 PRO 57 + HG3 PRO 57 OK 100 100 100 100 3.0-3.0 2.3=100 HB2 GLN 25 - HG3 PRO 57 far 0 92 0 - 9.5-11.5 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 0 78 0 - 4.9-6.9 HB3 ARG 55 - HG3 PRO 57 far 0 89 0 - 7.6-9.5 HB3 MET 68 - HG3 PRO 57 far 0 76 0 - 9.8-10.3 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 2.3-2.3 2.3=100 HD3 PRO 57 + HG3 PRO 57 OK 99 99 100 100 3.0-3.0 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 3.0-3.0 2.3=100 HD2 PRO 57 + HG3 PRO 57 OK 99 99 100 100 2.3-2.3 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 - 8.0-10.0 HB3 LEU 95 - HA ILE 58 far 0 60 0 - 8.8-9.5 HB2 PRO 12 - HA ILE 58 far 0 65 0 - 9.6-14.1 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 2.2-2.4 3.2=100 QD1 ILE 58 + HA ILE 58 OK 65 65 100 100 2.1-2.3 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 8 assignments used, quality = 1.00: * HG12 ILE 58 + HA ILE 58 OK 100 100 100 100 3.1-3.2 4.1=100 HG13 ILE 58 + HA ILE 58 OK 99 99 100 100 3.7-3.8 4.1=100 QG2 THR 107 - HA ILE 58 far 0 71 0 - 6.1-6.9 HG2 LYS 61 - HA ILE 58 far 0 93 0 - 7.4-9.1 HG3 LYS 61 - HA ILE 58 far 0 81 0 - 7.7-9.3 HG12 ILE 101 - HA ILE 58 far 0 98 0 - 8.1-9.2 HB3 LEU 97 - HA ILE 58 far 0 76 0 - 9.4-10.9 QG2 THR 102 - HA ILE 58 far 0 63 0 - 10.0-13.2 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 7 assignments used, quality = 1.00: * HG13 ILE 58 + HA ILE 58 OK 100 100 100 100 3.7-3.8 4.1=100 HG12 ILE 58 + HA ILE 58 OK 99 99 100 100 3.1-3.2 4.1=100 HG2 LYS 61 - HA ILE 58 far 0 99 0 - 7.4-9.1 HG3 LYS 61 - HA ILE 58 far 0 92 0 - 7.7-9.3 HG12 ILE 101 - HA ILE 58 far 0 92 0 - 8.1-9.2 HB3 LEU 97 - HA ILE 58 far 0 89 0 - 9.4-10.9 QG2 THR 102 - HA ILE 58 far 0 78 0 - 10.0-13.2 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 2.1-2.3 1586=100, 3.1/1562=59...(12) QG2 ILE 58 + HA ILE 58 OK 65 65 100 100 2.2-2.4 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 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 66 85 100 78 4.7-4.9 10594/3.2=43...(7) 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 3.2-3.2 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 7 assignments used, quality = 1.00: * HG12 ILE 58 + HB ILE 58 OK 100 100 100 100 2.4-2.5 2.9=100 HG13 ILE 58 + HB ILE 58 OK 99 99 100 100 2.4-2.5 2.9=100 HG2 LYS 61 - HB ILE 58 far 0 93 0 - 6.2-8.4 HG3 LYS 61 - HB ILE 58 far 0 81 0 - 6.6-8.2 QG2 THR 107 - HB ILE 58 far 0 71 0 - 6.9-7.4 HG12 ILE 101 - HB ILE 58 far 0 98 0 - 8.5-9.6 QG2 THR 102 - HB ILE 58 far 0 63 0 - 9.3-12.7 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 6 assignments used, quality = 1.00: * HG13 ILE 58 + HB ILE 58 OK 100 100 100 100 2.4-2.5 2.9=100 HG12 ILE 58 + HB ILE 58 OK 99 99 100 100 2.4-2.5 2.9=100 HG2 LYS 61 - HB ILE 58 far 0 99 0 - 6.2-8.4 HG3 LYS 61 - HB ILE 58 far 0 92 0 - 6.6-8.2 HG12 ILE 101 - HB ILE 58 far 0 92 0 - 8.5-9.6 QG2 THR 102 - HB ILE 58 far 0 78 0 - 9.3-12.7 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 3.2-3.2 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 2.2-2.4 3.2=96, 1586/3.1=46...(12) HA PRO 57 - QG2 ILE 58 far 0 85 0 - 5.5-5.6 HB THR 18 - QG2 ILE 58 far 0 100 0 - 8.2-13.2 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 - 6.0-9.3 HB3 LEU 95 - QG2 ILE 58 far 0 60 0 - 8.4-9.1 HG LEU 66 - QG2 ILE 58 far 0 60 0 - 8.9-10.6 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): 2 out of 8 assignments used, quality = 1.00: * HG12 ILE 58 + QG2 ILE 58 OK 100 100 100 100 3.2-3.2 3.2=100 HG13 ILE 58 + QG2 ILE 58 OK 99 99 100 100 2.3-2.4 3.2=100 HG3 LYS 61 - QG2 ILE 58 far 0 81 0 - 4.3-5.7 HG2 LYS 61 - QG2 ILE 58 far 0 93 0 - 4.4-5.5 QG2 THR 107 - QG2 ILE 58 far 0 71 0 - 6.4-6.9 HG12 ILE 101 - QG2 ILE 58 far 0 98 0 - 6.8-7.5 QG2 THR 102 - QG2 ILE 58 far 0 63 0 - 8.2-10.9 HB3 LEU 97 - QG2 ILE 58 far 0 76 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 1566 from aliabs.peaks (1.25, 0.57, 16.74 ppm; 3.51 A): 2 out of 7 assignments used, quality = 1.00: * HG13 ILE 58 + QG2 ILE 58 OK 100 100 100 100 2.3-2.4 3.2=100 HG12 ILE 58 + QG2 ILE 58 OK 99 99 100 100 3.2-3.2 3.2=100 HG3 LYS 61 - QG2 ILE 58 far 0 92 0 - 4.3-5.7 HG2 LYS 61 - QG2 ILE 58 far 0 99 0 - 4.4-5.5 HG12 ILE 101 - QG2 ILE 58 far 0 92 0 - 6.8-7.5 QG2 THR 102 - QG2 ILE 58 far 0 78 0 - 8.2-10.9 HB3 LEU 97 - QG2 ILE 58 far 0 89 0 - 8.7-9.7 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 3.1-3.2 4.1=100 HA ILE 58 + HG13 ILE 58 OK 98 98 100 100 3.7-3.8 4.1=100 HA PRO 57 + HG12 ILE 58 OK 82 85 100 97 3.8-4.1 10594/2.1=77, ~10419=44...(6) HA PRO 57 + HG13 ILE 58 OK 78 81 100 97 5.5-5.8 10594/2.1=77, ~10419=44...(6) HB THR 18 - HG13 ILE 58 far 0 98 0 - 7.8-14.9 HB THR 18 - HG12 ILE 58 far 0 100 0 - 8.4-16.1 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 5 assignments used, quality = 1.00: * HB ILE 58 + HG12 ILE 58 OK 100 100 100 100 2.4-2.5 2.9=100 HB ILE 58 + HG13 ILE 58 OK 98 98 100 100 2.4-2.5 2.9=100 HB2 PRO 12 - HG13 ILE 58 far 0 61 0 - 7.4-11.9 HB2 PRO 12 - HG12 ILE 58 far 0 65 0 - 9.1-13.6 HG LEU 66 - HG12 ILE 58 far 0 60 0 - 9.3-11.1 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 3.2-3.2 3.2=100 QG2 ILE 58 + HG13 ILE 58 OK 98 98 100 100 2.3-2.4 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 3.2-3.2 3.2=100 QG2 ILE 58 + HG13 ILE 58 OK 61 61 100 100 2.3-2.4 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 3.7-3.8 4.1=100 HA ILE 58 + HG12 ILE 58 OK 98 98 100 100 3.1-3.2 4.1=100 HA PRO 57 + HG13 ILE 58 OK 82 85 100 97 5.5-5.8 10594/2.1=77, ~10419=44...(6) HA PRO 57 + HG12 ILE 58 OK 78 81 100 97 3.8-4.1 10594/2.1=77, ~10419=44...(6) HB THR 18 - HG13 ILE 58 far 0 100 0 - 7.8-14.9 HB THR 18 - HG12 ILE 58 far 0 98 0 - 8.4-16.1 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 5 assignments used, quality = 1.00: * HB ILE 58 + HG13 ILE 58 OK 100 100 100 100 2.4-2.5 2.9=100 HB ILE 58 + HG12 ILE 58 OK 98 98 100 100 2.4-2.5 2.9=100 HB2 PRO 12 - HG13 ILE 58 far 0 65 0 - 7.4-11.9 HB2 PRO 12 - HG12 ILE 58 far 0 61 0 - 9.1-13.6 HG LEU 66 - HG12 ILE 58 far 0 56 0 - 9.3-11.1 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 2.3-2.4 3.2=100 QG2 ILE 58 + HG12 ILE 58 OK 98 98 100 100 3.2-3.2 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 2.3-2.4 3.2=100 QG2 ILE 58 + HG12 ILE 58 OK 61 61 100 100 3.2-3.2 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 = 0.99: * HA ILE 58 + QD1 ILE 58 OK 99 100 100 99 2.1-2.3 4.1=58, 1562/3.1=57...(12) HA PRO 57 - QD1 ILE 58 far 0 85 0 - 4.2-4.6 HB THR 18 - QD1 ILE 58 far 0 100 0 - 6.1-12.3 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 3.2-3.2 3.2=100 HB2 PRO 12 - QD1 ILE 58 far 0 65 0 - 6.5-11.0 HG LEU 66 - QD1 ILE 58 far 0 60 0 - 7.0-8.5 HB3 LEU 95 - QD1 ILE 58 far 0 60 0 - 8.7-9.4 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 8 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 HG3 LYS 61 - QD1 ILE 58 far 0 81 0 - 6.3-8.4 HG2 LYS 61 - QD1 ILE 58 far 0 93 0 - 6.5-8.2 QG2 THR 107 - QD1 ILE 58 far 0 71 0 - 6.7-7.4 HG12 ILE 101 - QD1 ILE 58 far 0 98 0 - 9.0-9.7 HB3 LEU 97 - QD1 ILE 58 far 0 76 0 - 9.8-10.9 QG2 THR 102 - QD1 ILE 58 far 0 63 0 - 10.0-12.7 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 7 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 HG3 LYS 61 - QD1 ILE 58 far 0 92 0 - 6.3-8.4 HG2 LYS 61 - QD1 ILE 58 far 0 99 0 - 6.5-8.2 HG12 ILE 101 - QD1 ILE 58 far 0 92 0 - 9.0-9.7 HB3 LEU 97 - QD1 ILE 58 far 0 89 0 - 9.8-10.9 QG2 THR 102 - QD1 ILE 58 far 0 78 0 - 10.0-12.7 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 2.5-3.0 3.0=100 HB2 GLN 62 - HA MET 59 far 0 92 0 - 5.9-7.2 HB ILE 101 - HA MET 59 far 0 99 0 - 6.3-7.2 HB3 GLN 111 - HA MET 59 far 0 93 0 - 7.8-9.6 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 3 assignments used, quality = 1.00: * HB3 MET 59 + HA MET 59 OK 100 100 100 100 2.3-2.8 3.0=100 HG2 PRO 57 - HA MET 59 far 0 78 0 - 7.4-8.4 HG LEU 95 - HA MET 59 far 0 85 0 - 9.6-10.7 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 2 assignments used, quality = 1.00: * HG2 MET 59 + HA MET 59 OK 100 100 100 100 2.2-3.8 3.7=100 HG3 MET 59 + HA MET 59 OK 100 100 100 100 2.4-4.0 3.7=100 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 2 assignments used, quality = 1.00: * HG3 MET 59 + HA MET 59 OK 100 100 100 100 2.4-4.0 3.7=100 HG2 MET 59 + HA MET 59 OK 100 100 100 100 2.2-3.8 3.7=100 Violated in 0 structures by 0.00 A. Peak 1599 from aliabs.peaks (2.01, 4.57, 54.70 ppm; 4.85 A increased from 4.57 A): 1 out of 5 assignments used, quality = 1.00: * QE MET 59 + HA MET 59 OK 100 100 100 100 3.2-4.6 4.6=100 QE MET 11 - HA MET 59 far 0 95 0 - 7.5-11.2 HB2 GLN 111 - HA MET 59 far 0 93 0 - 7.8-9.3 HB VAL 63 - HA MET 59 far 0 100 0 - 8.0-8.3 HB ILE 56 - HA MET 59 far 0 81 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 1602 from aliabs.peaks (4.57, 1.91, 35.50 ppm; 5.08 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 59 + HB2 MET 59 OK 100 100 100 100 2.5-3.0 3.0=100 HA LEU 97 - HB2 MET 59 far 15 100 15 - 4.6-6.2 HA PRO 98 - HB2 MET 59 far 0 85 0 - 8.1-10.1 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 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 78 0 - 6.5-8.4 HG LEU 95 - HB2 MET 59 far 0 85 0 - 7.2-8.7 HG LEU 66 - HB2 MET 59 far 0 89 0 - 8.2-11.4 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 2.2-3.0 3.0=100 HG2 GLN 25 - HB2 MET 59 far 0 68 0 - 8.3-11.1 HG3 GLN 25 - HB2 MET 59 far 0 100 0 - 8.8-11.6 HB ILE 91 - HB2 MET 59 far 0 99 0 - 9.5-10.1 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 2.2-3.0 3.0=100 HG2 MET 59 + HB2 MET 59 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLN 25 - HB2 MET 59 far 0 60 0 - 8.3-11.1 HG3 GLN 25 - HB2 MET 59 far 0 100 0 - 8.8-11.6 HB ILE 91 - HB2 MET 59 far 0 100 0 - 9.5-10.1 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 2.4-4.1 4.2=100 HB2 GLN 111 - HB2 MET 59 far 0 93 0 - 6.7-8.5 HB VAL 63 - HB2 MET 59 far 0 100 0 - 6.9-9.3 HB ILE 56 - HB2 MET 59 far 0 81 0 - 7.9-10.4 QE MET 11 - HB2 MET 59 far 0 95 0 - 9.0-12.1 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 2.3-2.8 3.0=100 HA LEU 97 - HB3 MET 59 poor 20 100 20 - 4.4-7.6 HA PRO 98 - HB3 MET 59 far 0 85 0 - 8.1-10.9 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 HB ILE 101 - HB3 MET 59 far 0 99 0 - 4.7-7.1 HB2 GLN 62 - HB3 MET 59 far 0 92 0 - 5.8-8.0 HB3 GLN 111 - HB3 MET 59 far 0 93 0 - 5.9-8.6 HB3 LEU 69 - HB3 MET 59 far 0 99 0 - 9.9-11.4 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 2.5-3.0 3.0=100 HG3 MET 59 + HB3 MET 59 OK 100 100 100 100 2.4-3.0 3.0=100 HB ILE 91 - HB3 MET 59 far 0 99 0 - 9.4-10.4 HG2 GLN 25 - HB3 MET 59 far 0 68 0 - 9.4-11.1 HG3 GLN 25 - HB3 MET 59 far 0 100 0 - 9.8-11.7 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 2.5-3.0 3.0=100 HB ILE 91 - HB3 MET 59 far 0 100 0 - 9.4-10.4 HG2 GLN 25 - HB3 MET 59 far 0 60 0 - 9.4-11.1 HG3 GLN 25 - HB3 MET 59 far 0 100 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 1615 from aliabs.peaks (2.01, 1.78, 35.50 ppm; 5.29 A): 1 out of 5 assignments used, quality = 1.00: * QE MET 59 + HB3 MET 59 OK 100 100 100 100 2.0-3.5 4.2=100 HB2 GLN 111 - HB3 MET 59 far 0 93 0 - 5.8-8.3 HB VAL 63 - HB3 MET 59 far 0 100 0 - 7.9-9.1 HB ILE 56 - HB3 MET 59 far 0 81 0 - 8.4-10.1 QE MET 11 - HB3 MET 59 far 0 95 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 1618 from aliabs.peaks (4.57, 2.40, 32.36 ppm; 4.16 A): 2 out of 6 assignments used, quality = 1.00: * HA MET 59 + HG2 MET 59 OK 100 100 100 100 2.2-3.8 3.7=100 HA MET 59 + HG3 MET 59 OK 100 100 100 100 2.4-4.0 3.7=100 HA LEU 97 - HG2 MET 59 far 5 100 5 - 4.1-7.7 HA LEU 97 - HG3 MET 59 far 0 99 0 - 4.6-7.0 HA PRO 98 - HG2 MET 59 far 0 85 0 - 7.2-10.9 HA PRO 98 - HG3 MET 59 far 0 84 0 - 8.0-10.4 Violated in 0 structures by 0.00 A. Peak 1619 from aliabs.peaks (1.91, 2.40, 32.36 ppm; 4.22 A): 3 out of 10 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 2.2-3.0 3.0=100 HB ILE 101 + HG3 MET 59 OK 29 98 30 98 4.3-7.5 3362/9181=34...(29) HB ILE 101 - HG2 MET 59 far 5 99 5 - 4.5-7.2 HB2 GLN 62 - HG2 MET 59 far 0 92 0 - 4.9-8.8 HB2 GLN 62 - HG3 MET 59 far 0 91 0 - 5.3-8.9 HB3 GLN 111 - HG3 MET 59 far 0 92 0 - 5.8-9.6 HB3 GLN 111 - HG2 MET 59 far 0 93 0 - 5.9-9.0 HB3 LEU 69 - HG3 MET 59 far 0 98 0 - 8.9-12.3 HB3 LEU 69 - HG2 MET 59 far 0 99 0 - 9.8-11.3 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 8 assignments used, quality = 1.00: * HB3 MET 59 + HG2 MET 59 OK 100 100 100 100 2.5-3.0 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 - 5.4-9.2 HG2 PRO 57 - HG3 MET 59 far 0 77 0 - 5.8-9.3 HG LEU 95 - HG3 MET 59 far 0 84 0 - 6.7-9.0 HG LEU 95 - HG2 MET 59 far 0 85 0 - 6.9-9.0 HG LEU 66 - HG3 MET 59 far 0 88 0 - 8.1-13.3 HG LEU 66 - HG2 MET 59 far 0 89 0 - 8.6-12.4 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 2.0-3.4 3.4=100 HB2 GLN 111 - HG3 MET 59 far 0 92 0 - 5.3-8.9 HB2 GLN 111 - HG2 MET 59 far 0 93 0 - 5.7-8.4 HB VAL 63 - HG3 MET 59 far 0 99 0 - 6.7-10.0 HB VAL 63 - HG2 MET 59 far 0 100 0 - 6.7-9.8 HB ILE 56 - HG3 MET 59 far 0 80 0 - 7.5-12.0 HB ILE 56 - HG2 MET 59 far 0 81 0 - 8.1-11.9 QE MET 11 - HG2 MET 59 far 0 95 0 - 9.1-13.2 QE MET 11 - HG3 MET 59 far 0 94 0 - 9.4-13.1 Violated in 0 structures by 0.00 A. Peak 1626 from aliabs.peaks (4.57, 2.40, 32.36 ppm; 4.16 A): 2 out of 6 assignments used, quality = 1.00: * HA MET 59 + HG3 MET 59 OK 100 100 100 100 2.4-4.0 3.7=100 HA MET 59 + HG2 MET 59 OK 100 100 100 100 2.2-3.8 3.7=100 HA LEU 97 - HG2 MET 59 far 5 99 5 - 4.1-7.7 HA LEU 97 - HG3 MET 59 far 0 100 0 - 4.6-7.0 HA PRO 98 - HG2 MET 59 far 0 84 0 - 7.2-10.9 HA PRO 98 - HG3 MET 59 far 0 85 0 - 8.0-10.4 Violated in 0 structures by 0.00 A. Peak 1627 from aliabs.peaks (1.91, 2.40, 32.36 ppm; 4.23 A): 3 out of 10 assignments used, quality = 1.00: * HB2 MET 59 + HG3 MET 59 OK 100 100 100 100 2.2-3.0 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 29 99 30 98 4.3-7.5 3362/9181=33...(29) HB ILE 101 - HG2 MET 59 far 10 98 10 - 4.5-7.2 HB2 GLN 62 - HG2 MET 59 far 0 91 0 - 4.9-8.8 HB2 GLN 62 - HG3 MET 59 far 0 92 0 - 5.3-8.9 HB3 GLN 111 - HG3 MET 59 far 0 93 0 - 5.8-9.6 HB3 GLN 111 - HG2 MET 59 far 0 92 0 - 5.9-9.0 HB3 LEU 69 - HG3 MET 59 far 0 99 0 - 8.9-12.3 HB3 LEU 69 - HG2 MET 59 far 0 98 0 - 9.8-11.3 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 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 100 100 100 100 2.5-3.0 3.0=100 HG2 PRO 57 - HG2 MET 59 far 0 77 0 - 5.4-9.2 HG2 PRO 57 - HG3 MET 59 far 0 78 0 - 5.8-9.3 HG LEU 95 - HG3 MET 59 far 0 85 0 - 6.7-9.0 HG LEU 95 - HG2 MET 59 far 0 84 0 - 6.9-9.0 HG LEU 66 - HG3 MET 59 far 0 89 0 - 8.1-13.3 HG LEU 66 - HG2 MET 59 far 0 88 0 - 8.6-12.4 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 2.0-3.4 3.4=100 QE MET 59 + HG2 MET 59 OK 100 100 100 100 2.0-3.4 3.4=100 HB2 GLN 111 - HG3 MET 59 far 0 93 0 - 5.3-8.9 HB2 GLN 111 - HG2 MET 59 far 0 92 0 - 5.7-8.4 HB VAL 63 - HG3 MET 59 far 0 100 0 - 6.7-10.0 HB VAL 63 - HG2 MET 59 far 0 99 0 - 6.7-9.8 HB ILE 56 - HG3 MET 59 far 0 81 0 - 7.5-12.0 HB ILE 56 - HG2 MET 59 far 0 80 0 - 8.1-11.9 QE MET 11 - HG2 MET 59 far 0 94 0 - 9.1-13.2 QE MET 11 - HG3 MET 59 far 0 95 0 - 9.4-13.1 Violated in 0 structures by 0.00 A. Peak 1634 from aliabs.peaks (4.57, 2.01, 17.26 ppm; 4.83 A increased from 4.54 A): 1 out of 6 assignments used, quality = 1.00: * HA MET 59 + QE MET 59 OK 100 100 100 100 3.2-4.6 4.6=100 HA LEU 97 - QE MET 59 far 0 100 0 - 5.3-6.9 HA HIS 10 - QE MET 11 far 0 47 0 - 6.0-7.0 HA PRO 98 - QE MET 59 far 0 85 0 - 7.1-8.8 HA MET 59 - QE MET 11 far 0 61 0 - 7.5-11.2 HA LEU 97 - QE MET 11 far 0 60 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 1635 from aliabs.peaks (1.91, 2.01, 17.26 ppm; 3.94 A): 3 out of 13 assignments used, quality = 1.00: * HB2 MET 59 + QE MET 59 OK 98 100 100 98 2.4-4.1 1607=88, 1.8/1636=63...(11) HB ILE 101 + QE MET 59 OK 97 99 100 99 3.1-4.1 9199/9200=67...(19) HG3 PRO 12 + QE MET 11 OK 50 56 90 99 3.5-5.1 1.8/1369=40, 2.3/8016=40...(18) HB2 GLN 62 - QE MET 11 far 0 51 0 - 5.1-9.3 HB3 GLN 111 - QE MET 59 far 0 93 0 - 5.3-6.3 HB2 GLN 62 - QE MET 59 far 0 92 0 - 7.0-9.0 HB3 LEU 69 - QE MET 59 far 0 99 0 - 7.4-8.7 HB2 ARG 89 - QE MET 59 far 0 81 0 - 7.8-10.3 HB3 ARG 89 - QE MET 59 far 0 96 0 - 7.9-9.5 HB3 LYS 93 - QE MET 59 far 0 81 0 - 8.2-10.0 QE MET 68 - QE MET 59 far 0 100 0 - 8.8-10.5 HB2 MET 59 - QE MET 11 far 0 61 0 - 9.0-12.1 HG13 ILE 83 - QE MET 59 far 0 89 0 - 9.4-10.5 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 7 assignments used, quality = 0.97: * HB3 MET 59 + QE MET 59 OK 96 100 100 96 2.0-3.5 4.2=78, 1.8/1607=69...(7) HB2 PRO 12 + QE MET 11 OK 20 46 45 98 3.4-5.0 1.8/11046=38...(17) HG LEU 95 - QE MET 59 far 0 85 0 - 5.6-7.6 HG2 PRO 57 - QE MET 59 far 0 78 0 - 5.8-6.8 HG LEU 66 - QE MET 59 far 0 89 0 - 8.0-10.3 HG LEU 72 - QE MET 59 far 0 99 0 - 9.1-11.0 HB3 MET 59 - QE MET 11 far 0 61 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 1637 from aliabs.peaks (2.40, 2.01, 17.26 ppm; 4.08 A): 3 out of 9 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 2.0-3.4 3.4=100 HG3 MET 11 + QE MET 11 OK 36 36 100 100 2.6-3.4 3.3=100 HB ILE 91 - QE MET 59 far 0 99 0 - 5.6-7.5 HG2 GLN 25 - QE MET 11 far 0 35 0 - 8.7-12.7 HG2 MET 59 - QE MET 11 far 0 61 0 - 9.1-13.2 HG3 MET 59 - QE MET 11 far 0 61 0 - 9.4-13.1 HG2 GLN 25 - QE MET 59 far 0 68 0 - 9.9-11.4 HG3 GLN 25 - QE MET 59 far 0 100 0 - 9.9-11.5 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 9 assignments used, quality = 1.00: * HG3 MET 59 + QE MET 59 OK 100 100 100 100 2.0-3.4 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 2.6-3.4 3.3=100 HB ILE 91 - QE MET 59 far 0 100 0 - 5.6-7.5 HG2 GLN 25 - QE MET 11 far 0 30 0 - 8.7-12.7 HG2 MET 59 - QE MET 11 far 0 61 0 - 9.1-13.2 HG3 MET 59 - QE MET 11 far 0 61 0 - 9.4-13.1 HG2 GLN 25 - QE MET 59 far 0 60 0 - 9.9-11.4 HG3 GLN 25 - QE MET 59 far 0 100 0 - 9.9-11.5 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 2 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 - 8.7-10.6 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 2.3-2.7 3.0=100 HG2 PRO 12 - HA LYS 61 far 0 98 0 - 6.0-9.2 HB3 MET 11 - HA LYS 61 far 0 99 0 - 7.6-11.0 HB3 PRO 98 - HA LYS 61 far 0 99 0 - 9.6-11.2 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 3 assignments used, quality = 1.00: * HB3 LYS 61 + HA LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLN 62 - HA LYS 61 far 0 76 0 - 5.5-6.4 HG3 PRO 98 - HA LYS 61 far 0 65 0 - 7.8-8.8 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 6 assignments used, quality = 1.00: * HG2 LYS 61 + HA LYS 61 OK 100 100 100 100 2.6-4.0 3.8=97, 1.8/1683=37...(25) HG3 LYS 61 + HA LYS 61 OK 99 99 100 100 2.6-3.8 3.8=97, 1.8/1683=38...(25) HG13 ILE 58 - HA LYS 61 far 0 99 0 - 5.0-5.9 HG12 ILE 58 - HA LYS 61 far 0 93 0 - 6.1-6.9 HG12 ILE 101 - HA LYS 61 far 0 76 0 - 7.6-8.0 QG2 THR 102 - HA LYS 61 far 0 93 0 - 8.9-12.2 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 6 assignments used, quality = 1.00: * HG3 LYS 61 + HA LYS 61 OK 100 100 100 100 2.6-3.8 3.8=97, 1.8/1683=38...(25) HG2 LYS 61 + HA LYS 61 OK 99 99 100 100 2.6-4.0 3.8=97, 1.8/1683=37...(25) HG13 ILE 58 - HA LYS 61 far 0 92 0 - 5.0-5.9 HG12 ILE 58 - HA LYS 61 far 0 81 0 - 6.1-6.9 HG12 ILE 101 - HA LYS 61 far 0 57 0 - 7.6-8.0 QG2 THR 102 - HA LYS 61 far 0 99 0 - 8.9-12.2 Violated in 0 structures by 0.00 A. Peak 1655 from aliabs.peaks (1.60, 3.60, 57.58 ppm; 5.05 A increased from 4.49 A): 2 out of 3 assignments used, quality = 0.99: * HD2 LYS 61 + HA LYS 61 OK 95 100 95 100 2.2-5.4 5.2=91, 1707/3.0=46...(33) HD3 LYS 61 + HA LYS 61 OK 80 100 80 100 3.0-5.5 5.2=91, 1717/3.0=46...(33) HB2 LEU 97 - HA LYS 61 far 0 98 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 1656 from aliabs.peaks (1.59, 3.60, 57.58 ppm; 5.05 A increased from 4.49 A): 2 out of 3 assignments used, quality = 0.99: HD2 LYS 61 + HA LYS 61 OK 95 100 95 100 2.2-5.4 5.2=91, 1707/3.0=46...(33) * HD3 LYS 61 + HA LYS 61 OK 80 100 80 100 3.0-5.5 5.2=91, 1717/3.0=46...(33) HB2 LEU 97 - HA LYS 61 far 0 97 0 - 9.2-9.9 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 2.3-2.7 3.0=100 HD2 PRO 12 - HB2 LYS 61 far 0 76 0 - 6.0-7.9 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 3 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 76 0 - 5.7-6.8 HG3 PRO 98 - HB2 LYS 61 far 0 65 0 - 6.7-8.7 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 5 assignments used, quality = 1.00: * HG2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 61 + HB2 LYS 61 OK 99 99 100 100 2.3-3.0 3.0=100 HG13 ILE 58 - HB2 LYS 61 far 0 99 0 - 6.8-7.9 HG12 ILE 101 - HB2 LYS 61 far 0 76 0 - 7.2-9.1 HG12 ILE 58 - HB2 LYS 61 far 0 93 0 - 8.1-9.0 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 5 assignments used, quality = 1.00: * HG3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 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 92 0 - 6.8-7.9 HG12 ILE 101 - HB2 LYS 61 far 0 57 0 - 7.2-9.1 HG12 ILE 58 - HB2 LYS 61 far 0 81 0 - 8.1-9.0 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 2.1-4.1 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 - 9.0-10.7 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 2.1-4.1 3.6=100 HB2 LEU 97 - HB2 LYS 61 far 0 97 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 1668 from aliabs.peaks (2.92, 1.96, 30.20 ppm; 5.73 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.0-4.4 4.8=100 HE3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.5-4.6 4.8=100 HB3 HIS 14 - HB2 LYS 61 poor 16 99 50 32 3.8-8.8 11057/44=20, 9853/3.0=5...(6) Violated in 0 structures by 0.00 A. Peak 1669 from aliabs.peaks (2.91, 1.96, 30.20 ppm; 5.73 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.5-4.6 4.8=100 HE2 LYS 61 + HB2 LYS 61 OK 100 100 100 100 2.0-4.4 4.8=100 HB3 HIS 14 - HB2 LYS 61 poor 16 97 50 32 3.8-8.8 11057/44=19, 9853/3.0=5...(6) 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 2.2-3.0 3.0=100 HD2 PRO 12 - HB3 LYS 61 far 0 76 0 - 6.7-9.0 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 7 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 - 4.7-8.4 HB3 MET 11 - HB3 LYS 61 far 0 99 0 - 5.8-10.1 HB3 LEU 132 - HB2 GLU 131 far 0 79 0 - 6.3-6.3 HB3 PRO 98 - HB3 LYS 61 far 0 99 0 - 7.6-10.6 HB ILE 136 - HB2 GLU 131 far 0 73 0 - 9.4-9.6 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): 2 out of 7 assignments used, quality = 1.00: * HG2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 61 + HB3 LYS 61 OK 99 99 100 100 2.3-3.0 3.0=100 HB2 LEU 132 - HB2 GLU 131 far 0 93 0 - 6.0-6.1 HG13 ILE 58 - HB3 LYS 61 far 0 99 0 - 7.0-8.6 HG12 ILE 101 - HB3 LYS 61 far 0 76 0 - 7.1-8.7 HG12 ILE 58 - HB3 LYS 61 far 0 93 0 - 8.3-9.6 QG2 THR 102 - HB3 LYS 61 far 0 93 0 - 8.8-12.6 Violated in 0 structures by 0.00 A. Peak 1676 from aliabs.peaks (1.26, 2.08, 30.20 ppm; 4.21 A): 2 out of 7 assignments used, quality = 1.00: * HG3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 61 + HB3 LYS 61 OK 99 99 100 100 2.3-3.0 3.0=100 HB2 LEU 132 - HB2 GLU 131 far 0 97 0 - 6.0-6.1 HG13 ILE 58 - HB3 LYS 61 far 0 92 0 - 7.0-8.6 HG12 ILE 101 - HB3 LYS 61 far 0 57 0 - 7.1-8.7 HG12 ILE 58 - HB3 LYS 61 far 0 81 0 - 8.3-9.6 QG2 THR 102 - HB3 LYS 61 far 0 99 0 - 8.8-12.6 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 7 assignments used, quality = 1.00: * HD2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.1-3.9 3.6=100 HD3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.0-4.0 3.6=100 HG3 ARG 144 - HB3 GLU 142 far 0 45 0 - 5.0-10.4 HG2 ARG 144 - HB3 GLU 142 far 0 61 0 - 5.6-10.6 HG2 ARG 141 - HB3 GLU 142 far 0 58 0 - 5.7-8.4 HB2 LEU 97 - HB3 LYS 61 far 0 98 0 - 8.7-10.4 HB2 LEU 126 - HB2 GLU 131 far 0 58 0 - 9.6-10.0 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 9 assignments used, quality = 1.00: * HD3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.0-4.0 3.6=100 HD2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.1-3.9 3.6=100 HG3 ARG 144 - HB3 GLU 142 far 0 44 0 - 5.0-10.4 HG2 ARG 144 - HB3 GLU 142 far 0 61 0 - 5.6-10.6 HG2 ARG 141 - HB3 GLU 142 far 0 57 0 - 5.7-8.4 HG2 ARG 145 - HB3 GLU 142 far 0 31 0 - 7.8-13.9 HB2 LEU 97 - HB3 LYS 61 far 0 97 0 - 8.7-10.4 HG3 ARG 145 - HB3 GLU 142 far 0 31 0 - 9.1-14.3 HB2 LEU 126 - HB2 GLU 131 far 0 60 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 1679 from aliabs.peaks (2.92, 2.08, 30.20 ppm; 5.20 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 3.0-4.9 4.8=100 HE3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.3-5.3 4.8=100 HB3 HIS 14 - HB3 LYS 61 poor 20 99 20 - 5.0-9.3 HB3 ASN 130 - HB2 GLU 131 far 0 77 0 - 6.1-6.2 Violated in 0 structures by 0.00 A. Peak 1680 from aliabs.peaks (2.91, 2.08, 30.20 ppm; 5.20 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 61 + HB3 LYS 61 OK 100 100 100 100 2.3-5.3 4.8=100 HE2 LYS 61 + HB3 LYS 61 OK 100 100 100 100 3.0-4.9 4.8=100 HB3 HIS 14 - HB3 LYS 61 poor 19 97 20 - 5.0-9.3 HB3 ASN 130 - HB2 GLU 131 far 0 68 0 - 6.1-6.2 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 2.6-4.0 3.8=97, 1653/1.8=39...(25) HA LYS 61 + HG3 LYS 61 OK 97 97 100 100 2.6-3.8 3.8=97, 1653/1.8=37...(25) HD2 PRO 12 - HG3 LYS 61 far 0 70 0 - 5.7-9.8 HD2 PRO 12 - HG2 LYS 61 far 0 76 0 - 6.4-9.9 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 2.2-3.0 3.0=100 HB2 LYS 61 + HG3 LYS 61 OK 97 97 100 100 2.3-3.0 3.0=100 HG2 PRO 12 - HG3 LYS 61 far 5 94 5 - 4.0-9.7 HB3 MET 11 - HG3 LYS 61 far 0 95 0 - 4.5-11.2 HG2 PRO 12 - HG2 LYS 61 far 0 98 0 - 5.2-9.8 HB3 MET 11 - HG2 LYS 61 far 0 99 0 - 5.6-11.2 HB3 PRO 98 - HG2 LYS 61 far 0 99 0 - 6.8-10.3 HB3 PRO 98 - HG3 LYS 61 far 0 96 0 - 6.9-10.5 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 2.3-3.0 3.0=100 HB3 LYS 61 + HG3 LYS 61 OK 97 97 100 100 2.3-3.0 3.0=100 HB3 GLN 62 - HG3 LYS 61 far 7 70 10 - 3.7-8.1 HB3 GLN 62 - HG2 LYS 61 far 4 76 5 - 3.6-8.3 HG3 PRO 98 - HG2 LYS 61 far 0 65 0 - 5.2-8.1 HG3 PRO 98 - HG3 LYS 61 far 0 60 0 - 5.4-8.4 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 - HG2 LYS 61 far 0 98 0 - 8.3-10.8 HB2 LEU 97 - HG3 LYS 61 far 0 94 0 - 8.4-10.4 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 - HG2 LYS 61 far 0 97 0 - 8.3-10.8 HB2 LEU 97 - HG3 LYS 61 far 0 93 0 - 8.4-10.4 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 2.4-4.2 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 2.0-4.2 3.8=100 HE3 LYS 61 + HG3 LYS 61 OK 96 96 100 100 2.2-4.2 3.8=100 HB3 HIS 14 - HG3 LYS 61 far 10 96 10 - 4.0-10.6 HB3 HIS 14 - HG2 LYS 61 far 0 99 0 - 4.8-10.5 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 2.4-4.2 3.8=100 HE3 LYS 61 + HG3 LYS 61 OK 97 97 100 100 2.2-4.2 3.8=100 HE2 LYS 61 + HG3 LYS 61 OK 96 96 100 100 2.0-4.2 3.8=100 HB3 HIS 14 - HG3 LYS 61 far 9 93 10 - 4.0-10.6 HB3 HIS 14 - HG2 LYS 61 far 0 97 0 - 4.8-10.5 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 2.6-3.8 3.8=100 HA LYS 61 + HG2 LYS 61 OK 97 97 100 100 2.6-4.0 3.8=100 HD2 PRO 12 - HG3 LYS 61 far 0 76 0 - 5.7-9.8 HD2 PRO 12 - HG2 LYS 61 far 0 70 0 - 6.4-9.9 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 2.3-3.0 3.0=100 HB2 LYS 61 + HG2 LYS 61 OK 97 97 100 100 2.2-3.0 3.0=100 HG2 PRO 12 - HG3 LYS 61 far 5 98 5 - 4.0-9.7 HB3 MET 11 - HG3 LYS 61 far 0 99 0 - 4.5-11.2 HG2 PRO 12 - HG2 LYS 61 far 0 94 0 - 5.2-9.8 HB3 MET 11 - HG2 LYS 61 far 0 95 0 - 5.6-11.2 HB3 PRO 98 - HG2 LYS 61 far 0 96 0 - 6.8-10.3 HB3 PRO 98 - HG3 LYS 61 far 0 99 0 - 6.9-10.5 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 2.3-3.0 3.0=100 HB3 LYS 61 + HG2 LYS 61 OK 97 97 100 100 2.3-3.0 3.0=100 HB3 GLN 62 - HG3 LYS 61 poor 15 76 20 - 3.7-8.1 HB3 GLN 62 - HG2 LYS 61 far 4 70 5 - 3.6-8.3 HG3 PRO 98 - HG2 LYS 61 far 0 60 0 - 5.2-8.1 HG3 PRO 98 - HG3 LYS 61 far 0 65 0 - 5.4-8.4 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 - HG2 LYS 61 far 0 94 0 - 8.3-10.8 HB2 LEU 97 - HG3 LYS 61 far 0 98 0 - 8.4-10.4 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 - HG2 LYS 61 far 0 93 0 - 8.3-10.8 HB2 LEU 97 - HG3 LYS 61 far 0 97 0 - 8.4-10.4 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 2.0-4.2 3.8=100 HE3 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.2-4.2 3.8=100 HE2 LYS 61 + HG2 LYS 61 OK 97 97 100 100 2.4-4.2 3.8=100 HE3 LYS 61 + HG2 LYS 61 OK 96 96 100 100 2.0-4.2 3.8=100 HB3 HIS 14 - HG3 LYS 61 far 10 99 10 - 4.0-10.6 HB3 HIS 14 - HG2 LYS 61 far 5 96 5 - 4.8-10.5 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 2.2-4.2 3.8=100 HE2 LYS 61 + HG3 LYS 61 OK 100 100 100 100 2.0-4.2 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 2.4-4.2 3.8=100 HB3 HIS 14 - HG3 LYS 61 far 10 97 10 - 4.0-10.6 HB3 HIS 14 - HG2 LYS 61 far 5 93 5 - 4.8-10.5 Violated in 0 structures by 0.00 A. Peak 1705 from aliabs.peaks (3.60, 1.60, 28.90 ppm; 5.25 A increased from 4.20 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-5.4 5.2=100 HA LYS 61 + HD3 LYS 61 OK 100 100 100 100 3.0-5.5 5.2=100 HD2 PRO 12 - HD2 LYS 61 far 8 76 10 - 5.0-9.5 HD2 PRO 12 - HD3 LYS 61 far 0 76 0 - 5.8-9.3 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 = 0.99: HB2 LYS 61 + HD3 LYS 61 OK 95 100 95 100 2.1-4.0 3.6=97, 1.8/1707=35...(40) * HB2 LYS 61 + HD2 LYS 61 OK 90 100 90 100 2.1-4.1 3.6=97, 1.8/1707=37...(40) HG2 PRO 12 - HD2 LYS 61 far 0 98 0 - 4.1-8.8 HB3 MET 11 - HD2 LYS 61 far 0 99 0 - 4.5-11.2 HB3 MET 11 - HD3 LYS 61 far 0 99 0 - 4.5-10.4 HG2 PRO 12 - HD3 LYS 61 far 0 98 0 - 4.6-9.9 HB3 PRO 98 - HD3 LYS 61 far 0 99 0 - 7.2-11.5 HB3 PRO 98 - HD2 LYS 61 far 0 99 0 - 7.4-10.7 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 2.1-3.9 3.6=98, 1.8/1717=35...(35) HB3 LYS 61 + HD3 LYS 61 OK 95 100 95 100 2.0-4.0 3.6=98, 1.8/1717=37...(35) HG3 PRO 98 - HD3 LYS 61 far 0 65 0 - 5.1-9.3 HG3 PRO 98 - HD2 LYS 61 far 0 65 0 - 5.2-8.5 HB3 GLN 62 - HD3 LYS 61 far 0 76 0 - 5.3-9.5 HB3 GLN 62 - HD2 LYS 61 far 0 76 0 - 5.4-9.3 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 - 5.4-10.1 HG12 ILE 101 - HD3 LYS 61 far 0 76 0 - 6.0-9.9 HG13 ILE 58 - HD2 LYS 61 far 0 99 0 - 7.0-10.5 HG13 ILE 58 - HD3 LYS 61 far 0 99 0 - 7.8-10.7 HG12 ILE 58 - HD2 LYS 61 far 0 93 0 - 8.1-11.6 HG12 ILE 58 - HD3 LYS 61 far 0 93 0 - 8.6-11.9 QG2 THR 102 - HD3 LYS 61 far 0 93 0 - 9.3-13.3 QG2 THR 102 - HD2 LYS 61 far 0 93 0 - 9.4-13.7 HB3 LEU 97 - HD2 LYS 61 far 0 98 0 - 9.6-13.2 HB3 LEU 97 - HD3 LYS 61 far 0 98 0 - 9.9-13.5 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 - 5.4-10.1 HG12 ILE 101 - HD3 LYS 61 far 0 57 0 - 6.0-9.9 HG13 ILE 58 - HD2 LYS 61 far 0 92 0 - 7.0-10.5 HG13 ILE 58 - HD3 LYS 61 far 0 92 0 - 7.8-10.7 HG12 ILE 58 - HD2 LYS 61 far 0 81 0 - 8.1-11.6 HG12 ILE 58 - HD3 LYS 61 far 0 80 0 - 8.6-11.9 QG2 THR 102 - HD3 LYS 61 far 0 99 0 - 9.3-13.3 QG2 THR 102 - HD2 LYS 61 far 0 99 0 - 9.4-13.7 HB3 LEU 97 - HD2 LYS 61 far 0 100 0 - 9.6-13.2 HB3 LEU 97 - HD3 LYS 61 far 0 100 0 - 9.9-13.5 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 - HD2 LYS 61 far 0 99 0 - 4.2-10.7 HB3 HIS 14 - HD3 LYS 61 far 0 99 0 - 5.2-11.0 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 - HD2 LYS 61 far 0 97 0 - 4.2-10.7 HB3 HIS 14 - HD3 LYS 61 far 0 97 0 - 5.2-11.0 Violated in 0 structures by 0.00 A. Peak 1716 from aliabs.peaks (3.60, 1.59, 28.90 ppm; 5.25 A increased from 4.20 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 61 + HD3 LYS 61 OK 100 100 100 100 3.0-5.5 5.2=100 HA LYS 61 + HD2 LYS 61 OK 100 100 100 100 2.2-5.4 5.2=100 HD2 PRO 12 - HD2 LYS 61 far 8 76 10 - 5.0-9.5 HD2 PRO 12 - HD3 LYS 61 far 0 76 0 - 5.8-9.3 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 = 0.99: * HB2 LYS 61 + HD3 LYS 61 OK 95 100 95 100 2.1-4.0 3.6=97, 1.8/1718=35...(40) HB2 LYS 61 + HD2 LYS 61 OK 90 100 90 100 2.1-4.1 3.6=97, 1.8/1718=37...(40) HG2 PRO 12 - HD2 LYS 61 far 0 98 0 - 4.1-8.8 HB3 MET 11 - HD2 LYS 61 far 0 99 0 - 4.5-11.2 HB3 MET 11 - HD3 LYS 61 far 0 99 0 - 4.5-10.4 HG2 PRO 12 - HD3 LYS 61 far 0 98 0 - 4.6-9.9 HB3 PRO 98 - HD3 LYS 61 far 0 99 0 - 7.2-11.5 HB3 PRO 98 - HD2 LYS 61 far 0 99 0 - 7.4-10.7 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 + HD2 LYS 61 OK 100 100 100 100 2.1-3.9 3.6=98, 1.8/1717=36...(35) * HB3 LYS 61 + HD3 LYS 61 OK 95 100 95 100 2.0-4.0 3.6=98, 1.8/1717=37...(35) HG3 PRO 98 - HD3 LYS 61 far 0 65 0 - 5.1-9.3 HG3 PRO 98 - HD2 LYS 61 far 0 65 0 - 5.2-8.5 HB3 GLN 62 - HD3 LYS 61 far 0 76 0 - 5.3-9.5 HB3 GLN 62 - HD2 LYS 61 far 0 76 0 - 5.4-9.3 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 - 5.4-10.1 HG12 ILE 101 - HD3 LYS 61 far 0 76 0 - 6.0-9.9 HG13 ILE 58 - HD2 LYS 61 far 0 99 0 - 7.0-10.5 HG13 ILE 58 - HD3 LYS 61 far 0 99 0 - 7.8-10.7 HG12 ILE 58 - HD2 LYS 61 far 0 93 0 - 8.1-11.6 HG12 ILE 58 - HD3 LYS 61 far 0 93 0 - 8.6-11.9 QG2 THR 102 - HD3 LYS 61 far 0 93 0 - 9.3-13.3 QG2 THR 102 - HD2 LYS 61 far 0 93 0 - 9.4-13.7 HB3 LEU 97 - HD2 LYS 61 far 0 98 0 - 9.6-13.2 HB3 LEU 97 - HD3 LYS 61 far 0 98 0 - 9.9-13.5 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 - 5.4-10.1 HG12 ILE 101 - HD3 LYS 61 far 0 57 0 - 6.0-9.9 HG13 ILE 58 - HD2 LYS 61 far 0 92 0 - 7.0-10.5 HG13 ILE 58 - HD3 LYS 61 far 0 92 0 - 7.8-10.7 HG12 ILE 58 - HD2 LYS 61 far 0 80 0 - 8.1-11.6 HG12 ILE 58 - HD3 LYS 61 far 0 81 0 - 8.6-11.9 QG2 THR 102 - HD3 LYS 61 far 0 99 0 - 9.3-13.3 QG2 THR 102 - HD2 LYS 61 far 0 99 0 - 9.4-13.7 HB3 LEU 97 - HD2 LYS 61 far 0 100 0 - 9.6-13.2 HB3 LEU 97 - HD3 LYS 61 far 0 100 0 - 9.9-13.5 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 - HD2 LYS 61 far 0 99 0 - 4.2-10.7 HB3 HIS 14 - HD3 LYS 61 far 0 99 0 - 5.2-11.0 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 - HD2 LYS 61 far 0 97 0 - 4.2-10.7 HB3 HIS 14 - HD3 LYS 61 far 0 97 0 - 5.2-11.0 Violated in 0 structures by 0.00 A. Peak 1727 from aliabs.peaks (3.60, 2.92, 41.80 ppm; 6.09 A increased from 5.13 A): 2 out of 4 assignments used, quality = 1.00: HA LYS 61 + HE3 LYS 61 OK 99 99 100 100 4.2-6.3 5.8=100 * HA LYS 61 + HE2 LYS 61 OK 95 100 95 100 4.0-6.4 5.8=100 HD2 PRO 12 - HE2 LYS 61 poor 15 76 20 - 5.8-10.0 HD2 PRO 12 - HE3 LYS 61 poor 8 74 30 37 5.1-9.9 8016/9764=29, 8014/8447=9 Violated in 0 structures by 0.00 A. Peak 1728 from aliabs.peaks (1.96, 2.92, 41.80 ppm; 4.52 A increased from 4.02 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LYS 61 + HE2 LYS 61 OK 100 100 100 100 2.0-4.4 4.8=83, 1717/3.0=41...(33) HB2 LYS 61 + HE3 LYS 61 OK 99 99 100 100 2.5-4.6 4.8=83, 1717/3.0=41...(33) HG2 PRO 12 - HE3 LYS 61 far 15 97 15 - 3.6-9.6 HB3 MET 11 - HE2 LYS 61 far 10 99 10 - 4.2-9.9 HG2 PRO 12 - HE2 LYS 61 far 10 98 10 - 4.1-9.9 HB3 MET 11 - HE3 LYS 61 far 5 98 5 - 4.5-10.1 HB3 PRO 98 - HE2 LYS 61 far 0 99 0 - 6.4-11.4 HB3 PRO 98 - HE3 LYS 61 far 0 98 0 - 7.0-11.4 Violated in 0 structures by 0.00 A. Peak 1729 from aliabs.peaks (2.08, 2.92, 41.80 ppm; 4.77 A increased from 4.24 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 61 + HE2 LYS 61 OK 100 100 100 100 3.0-4.9 4.8=98, 1707/3.0=44...(30) HB3 LYS 61 + HE3 LYS 61 OK 94 99 95 100 2.3-5.3 4.8=98, 1707/3.0=44...(30) HB3 GLN 62 - HE2 LYS 61 far 4 76 5 - 4.5-10.3 HG3 PRO 98 - HE2 LYS 61 far 0 65 0 - 5.3-9.4 HB3 GLN 62 - HE3 LYS 61 far 0 74 0 - 5.5-10.6 HG3 PRO 98 - HE3 LYS 61 far 0 64 0 - 6.0-9.6 Violated in 0 structures by 0.00 A. Peak 1730 from aliabs.peaks (1.25, 2.92, 41.80 ppm; 3.81 A increased from 3.59 A): 4 out of 12 assignments used, quality = 1.00: HG3 LYS 61 + HE3 LYS 61 OK 93 98 95 100 2.2-4.2 3.8=99, 3.0/1728=23...(21) * HG2 LYS 61 + HE2 LYS 61 OK 90 100 90 100 2.4-4.2 3.8=99, 3.0/1740=24...(21) HG3 LYS 61 + HE2 LYS 61 OK 89 99 90 100 2.0-4.2 3.8=99, 3.0/1740=24...(20) HG2 LYS 61 + HE3 LYS 61 OK 75 99 75 100 2.0-4.2 3.8=99, 3.0/1728=23...(21) HG12 ILE 101 - HE2 LYS 61 far 0 76 0 - 6.8-10.6 HG12 ILE 101 - HE3 LYS 61 far 0 74 0 - 7.4-11.2 HG13 ILE 58 - HE2 LYS 61 far 0 99 0 - 8.3-11.4 HG13 ILE 58 - HE3 LYS 61 far 0 97 0 - 8.7-11.7 QG2 THR 102 - HE2 LYS 61 far 0 93 0 - 8.8-14.2 QG2 THR 102 - HE3 LYS 61 far 0 92 0 - 9.5-15.0 HG12 ILE 58 - HE2 LYS 61 far 0 93 0 - 9.7-12.6 HG12 ILE 58 - HE3 LYS 61 far 0 92 0 - 9.8-12.8 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 12 assignments used, quality = 1.00: HG3 LYS 61 + HE3 LYS 61 OK 93 99 95 99 2.2-4.2 3.8=83, 3.0/1739=20...(21) HG2 LYS 61 + HE2 LYS 61 OK 88 99 90 99 2.4-4.2 3.8=83, 3.0/1740=21...(21) * HG3 LYS 61 + HE2 LYS 61 OK 79 100 80 99 2.0-4.2 3.8=83, 3.0/1740=21...(20) HG2 LYS 61 + HE3 LYS 61 OK 58 98 60 99 2.0-4.2 3.8=83, 3.0/1739=20...(21) HG12 ILE 101 - HE2 LYS 61 far 0 57 0 - 6.8-10.6 HG12 ILE 101 - HE3 LYS 61 far 0 56 0 - 7.4-11.2 HG13 ILE 58 - HE2 LYS 61 far 0 92 0 - 8.3-11.4 HG13 ILE 58 - HE3 LYS 61 far 0 90 0 - 8.7-11.7 QG2 THR 102 - HE2 LYS 61 far 0 99 0 - 8.8-14.2 QG2 THR 102 - HE3 LYS 61 far 0 98 0 - 9.5-15.0 HG12 ILE 58 - HE2 LYS 61 far 0 81 0 - 9.7-12.6 HG12 ILE 58 - HE3 LYS 61 far 0 79 0 - 9.8-12.8 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 - HE2 LYS 61 far 0 98 0 - 8.8-12.5 HB2 LEU 97 - HE3 LYS 61 far 0 97 0 - 8.8-12.6 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 - HE2 LYS 61 far 0 97 0 - 8.8-12.5 HB2 LEU 97 - HE3 LYS 61 far 0 96 0 - 8.8-12.6 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; 6.09 A increased from 5.13 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 61 + HE3 LYS 61 OK 100 100 100 100 4.2-6.3 5.8=100 HA LYS 61 + HE2 LYS 61 OK 94 99 95 100 4.0-6.4 5.8=100 HD2 PRO 12 - HE2 LYS 61 poor 15 74 20 - 5.8-10.0 HD2 PRO 12 - HE3 LYS 61 poor 9 76 30 37 5.1-9.9 8016/9764=30, 8014/8447=9 Violated in 0 structures by 0.00 A. Peak 1739 from aliabs.peaks (1.96, 2.91, 41.80 ppm; 4.51 A increased from 4.01 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LYS 61 + HE3 LYS 61 OK 100 100 100 100 2.5-4.6 4.8=82, 1717/3.0=41...(33) HB2 LYS 61 + HE2 LYS 61 OK 99 99 100 100 2.0-4.4 4.8=82, 1717/3.0=41...(33) HG2 PRO 12 - HE3 LYS 61 far 15 98 15 - 3.6-9.6 HB3 MET 11 - HE2 LYS 61 far 10 98 10 - 4.2-9.9 HG2 PRO 12 - HE2 LYS 61 far 10 97 10 - 4.1-9.9 HB3 MET 11 - HE3 LYS 61 far 5 99 5 - 4.5-10.1 HB3 PRO 98 - HE2 LYS 61 far 0 98 0 - 6.4-11.4 HB3 PRO 98 - HE3 LYS 61 far 0 99 0 - 7.0-11.4 Violated in 0 structures by 0.00 A. Peak 1740 from aliabs.peaks (2.08, 2.91, 41.80 ppm; 4.78 A increased from 4.25 A): 2 out of 6 assignments used, quality = 1.00: HB3 LYS 61 + HE2 LYS 61 OK 99 99 100 100 3.0-4.9 4.8=98, 1707/3.0=44...(30) * HB3 LYS 61 + HE3 LYS 61 OK 95 100 95 100 2.3-5.3 4.8=98, 1707/3.0=44...(30) HB3 GLN 62 - HE2 LYS 61 far 4 74 5 - 4.5-10.3 HG3 PRO 98 - HE2 LYS 61 far 0 64 0 - 5.3-9.4 HB3 GLN 62 - HE3 LYS 61 far 0 76 0 - 5.5-10.6 HG3 PRO 98 - HE3 LYS 61 far 0 65 0 - 6.0-9.6 Violated in 0 structures by 0.00 A. Peak 1741 from aliabs.peaks (1.25, 2.91, 41.80 ppm; 3.81 A increased from 3.59 A): 4 out of 12 assignments used, quality = 1.00: HG3 LYS 61 + HE3 LYS 61 OK 94 99 95 100 2.2-4.2 3.8=99, 3.0/1739=23...(21) HG2 LYS 61 + HE2 LYS 61 OK 89 99 90 100 2.4-4.2 3.8=99, 3.0/1740=24...(21) HG3 LYS 61 + HE2 LYS 61 OK 88 98 90 100 2.0-4.2 3.8=99, 3.0/1740=24...(20) * HG2 LYS 61 + HE3 LYS 61 OK 75 100 75 100 2.0-4.2 3.8=99, 3.0/1739=23...(21) HG12 ILE 101 - HE2 LYS 61 far 0 74 0 - 6.8-10.6 HG12 ILE 101 - HE3 LYS 61 far 0 76 0 - 7.4-11.2 HG13 ILE 58 - HE2 LYS 61 far 0 97 0 - 8.3-11.4 HG13 ILE 58 - HE3 LYS 61 far 0 99 0 - 8.7-11.7 QG2 THR 102 - HE2 LYS 61 far 0 92 0 - 8.8-14.2 QG2 THR 102 - HE3 LYS 61 far 0 93 0 - 9.5-15.0 HG12 ILE 58 - HE2 LYS 61 far 0 92 0 - 9.7-12.6 HG12 ILE 58 - HE3 LYS 61 far 0 93 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 1742 from aliabs.peaks (1.26, 2.91, 41.80 ppm; 3.82 A increased from 3.59 A): 4 out of 12 assignments used, quality = 1.00: * HG3 LYS 61 + HE3 LYS 61 OK 94 100 95 99 2.2-4.2 3.8=99 HG3 LYS 61 + HE2 LYS 61 OK 89 99 90 99 2.0-4.2 3.8=99 HG2 LYS 61 + HE2 LYS 61 OK 87 98 90 99 2.4-4.2 3.8=99 HG2 LYS 61 + HE3 LYS 61 OK 74 99 75 99 2.0-4.2 3.8=99 HG12 ILE 101 - HE2 LYS 61 far 0 56 0 - 6.8-10.6 HG12 ILE 101 - HE3 LYS 61 far 0 57 0 - 7.4-11.2 HG13 ILE 58 - HE2 LYS 61 far 0 90 0 - 8.3-11.4 HG13 ILE 58 - HE3 LYS 61 far 0 92 0 - 8.7-11.7 QG2 THR 102 - HE2 LYS 61 far 0 98 0 - 8.8-14.2 QG2 THR 102 - HE3 LYS 61 far 0 99 0 - 9.5-15.0 HG12 ILE 58 - HE2 LYS 61 far 0 79 0 - 9.7-12.6 HG12 ILE 58 - HE3 LYS 61 far 0 81 0 - 9.8-12.8 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 - HE2 LYS 61 far 0 97 0 - 8.8-12.5 HB2 LEU 97 - HE3 LYS 61 far 0 98 0 - 8.8-12.6 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 - HE2 LYS 61 far 0 96 0 - 8.8-12.5 HB2 LEU 97 - HE3 LYS 61 far 0 97 0 - 8.8-12.6 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): 1 out of 3 assignments used, quality = 1.00: * HB2 GLN 62 + HA GLN 62 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 PRO 12 - HA GLN 62 far 10 68 15 - 5.7-11.9 HB2 MET 59 - HA GLN 62 lone 4 92 25 15 6.4-7.7 1782/3.9=11, 10154/10125=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 4 assignments used, quality = 1.00: * HB3 GLN 62 + HA GLN 62 OK 100 100 100 100 2.2-2.4 3.0=100 HB3 LYS 61 + HA GLN 62 OK 37 76 75 65 4.7-5.9 6587/2.9=37, ~10528=25...(6) HG3 PRO 98 - HA GLN 62 far 0 100 0 - 8.5-9.6 HG2 PRO 98 - HA GLN 62 far 0 90 0 - 9.1-10.3 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 3.1-4.2 3.9=100 HG3 GLN 62 + HA GLN 62 OK 100 100 100 100 3.3-3.7 3.9=100 HB3 PRO 12 - HA GLN 62 poor 20 78 25 - 4.2-11.7 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: * HG3 GLN 62 + HA GLN 62 OK 100 100 100 100 3.3-3.7 3.9=100 HG2 GLN 62 + HA GLN 62 OK 100 100 100 100 3.1-4.2 3.9=100 HB3 PRO 12 - HA GLN 62 lone 0 81 25 2 4.2-11.7 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 2.5-3.0 3.0=100 HA ASP 16 - HB3 LYS 24 far 0 88 0 - 8.3-17.8 HA LEU 87 - HB3 LYS 93 far 0 54 0 - 8.6-8.9 HA ASP 16 - HB2 GLN 62 far 0 89 0 - 9.7-14.1 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 6 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 76 0 - 3.9-5.7 HG3 PRO 98 - HB2 GLN 62 far 0 100 0 - 5.8-7.6 HG2 PRO 98 - HB2 GLN 62 far 0 90 0 - 6.4-8.5 HB2 LEU 26 - HB3 LYS 24 far 0 82 0 - 6.7-7.2 HG2 PRO 98 - HB3 LYS 93 far 0 44 0 - 9.4-10.3 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 7 assignments used, quality = 1.00: * HG2 GLN 62 + HB2 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 GLN 62 + HB2 GLN 62 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 PRO 12 - HB2 GLN 62 far 0 78 0 - 4.8-13.2 HG2 GLU 90 - HB3 LYS 93 far 0 48 0 - 5.4-6.8 HG3 GLU 90 - HB3 LYS 93 far 0 53 0 - 6.5-7.0 HB3 PRO 12 - HB3 LYS 24 far 0 77 0 - 9.3-18.9 HG3 GLU 75 - HB3 LYS 93 far 0 27 0 - 9.7-10.5 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 7 assignments used, quality = 1.00: * HG3 GLN 62 + HB2 GLN 62 OK 100 100 100 100 2.4-3.0 2.9=100 HG2 GLN 62 + HB2 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 PRO 12 - HB2 GLN 62 far 0 81 0 - 4.8-13.2 HG2 GLU 90 - HB3 LYS 93 far 0 47 0 - 5.4-6.8 HG3 GLU 90 - HB3 LYS 93 far 0 54 0 - 6.5-7.0 HB3 PRO 12 - HB3 LYS 24 far 0 80 0 - 9.3-18.9 HG3 GLU 75 - HB3 LYS 93 far 0 26 0 - 9.7-10.5 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 2.2-2.4 3.0=100 HA ASP 16 - HB3 GLN 62 far 0 89 0 - 9.1-13.9 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 - 5.5-13.3 HB2 MET 59 - HB3 GLN 62 far 0 92 0 - 6.3-7.9 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 2.5-3.0 2.9=100 HG3 GLN 62 + HB3 GLN 62 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 PRO 12 - HB3 GLN 62 far 0 78 0 - 5.1-13.3 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 2.5-3.0 2.9=100 HG2 GLN 62 + HB3 GLN 62 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 PRO 12 - HB3 GLN 62 far 0 81 0 - 5.1-13.3 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 5 assignments used, quality = 1.00: * HA GLN 62 + HG2 GLN 62 OK 100 100 100 100 3.1-4.2 3.9=100 HA GLN 62 + HG3 GLN 62 OK 100 100 100 100 3.3-3.7 3.9=100 HA GLN 111 - HB3 MET 113 far 0 43 0 - 5.9-7.0 HA PRO 129 - HB3 MET 113 far 0 62 0 - 8.1-9.0 HA ASP 16 - HG3 GLN 62 far 0 89 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 1774 from aliabs.peaks (1.90, 2.26, 33.54 ppm; 3.89 A): 3 out of 12 assignments used, quality = 1.00: * HB2 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 MET 59 + HG3 GLN 62 OK 28 92 60 50 3.8-5.8 4.8/9852=17, ~11399=10...(8) HB2 MET 59 - HG2 GLN 62 poor 18 92 20 - 3.6-7.4 HB3 GLN 111 - HB3 MET 113 far 0 64 0 - 7.4-8.5 HG3 PRO 12 - HG2 GLN 62 far 0 68 0 - 8.0-14.7 HG3 PRO 12 - HG3 GLN 62 far 0 68 0 - 8.3-15.1 HB ILE 101 - HG2 GLN 62 far 0 99 0 - 8.4-11.0 HB ILE 101 - HG3 GLN 62 far 0 99 0 - 8.9-10.7 HB3 LEU 69 - HB3 MET 113 far 0 61 0 - 9.3-9.8 QE MET 68 - HG2 GLN 62 far 0 87 0 - 9.5-11.7 QE MET 68 - HG3 GLN 62 far 0 87 0 - 9.8-10.9 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 10 assignments used, quality = 1.00: * HB3 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 LYS 61 - HG2 GLN 62 far 0 76 0 - 4.6-8.3 HG3 PRO 98 - HG2 GLN 62 far 0 100 0 - 5.1-9.1 HG2 PRO 98 - HG2 GLN 62 far 0 90 0 - 5.6-9.7 HB3 LYS 61 - HG3 GLN 62 far 0 76 0 - 5.7-8.1 HG3 PRO 98 - HG3 GLN 62 far 0 100 0 - 6.6-8.2 HG2 PRO 98 - HG3 GLN 62 far 0 90 0 - 6.9-8.6 HB2 PRO 129 - HB3 MET 113 far 0 36 0 - 9.7-10.6 HB2 LEU 26 - HG2 GLN 62 far 0 83 0 - 9.9-13.0 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 5 assignments used, quality = 1.00: * HA GLN 62 + HG3 GLN 62 OK 100 100 100 100 3.3-3.7 3.9=100 HA GLN 62 + HG2 GLN 62 OK 100 100 100 100 3.1-4.2 3.9=100 HA GLN 111 - HB3 MET 113 far 0 41 0 - 5.9-7.0 HA PRO 129 - HB3 MET 113 far 0 59 0 - 8.1-9.0 HA ASP 16 - HG3 GLN 62 far 0 89 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 1782 from aliabs.peaks (1.90, 2.26, 33.54 ppm; 3.89 A): 3 out of 12 assignments used, quality = 1.00: * HB2 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 MET 59 + HG3 GLN 62 OK 28 92 60 50 3.8-5.8 4.8/9852=17, ~11399=10...(8) HB2 MET 59 - HG2 GLN 62 poor 18 92 20 - 3.6-7.4 HB3 GLN 111 - HB3 MET 113 far 0 62 0 - 7.4-8.5 HG3 PRO 12 - HG2 GLN 62 far 0 68 0 - 8.0-14.7 HG3 PRO 12 - HG3 GLN 62 far 0 68 0 - 8.3-15.1 HB ILE 101 - HG2 GLN 62 far 0 99 0 - 8.4-11.0 HB ILE 101 - HG3 GLN 62 far 0 99 0 - 8.9-10.7 HB3 LEU 69 - HB3 MET 113 far 0 59 0 - 9.3-9.8 QE MET 68 - HG2 GLN 62 far 0 87 0 - 9.5-11.7 QE MET 68 - HG3 GLN 62 far 0 87 0 - 9.8-10.9 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 10 assignments used, quality = 1.00: * HB3 GLN 62 + HG3 GLN 62 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 GLN 62 + HG2 GLN 62 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 LYS 61 - HG2 GLN 62 far 0 76 0 - 4.6-8.3 HG3 PRO 98 - HG2 GLN 62 far 0 100 0 - 5.1-9.1 HG2 PRO 98 - HG2 GLN 62 far 0 90 0 - 5.6-9.7 HB3 LYS 61 - HG3 GLN 62 far 0 76 0 - 5.7-8.1 HG3 PRO 98 - HG3 GLN 62 far 0 100 0 - 6.6-8.2 HG2 PRO 98 - HG3 GLN 62 far 0 90 0 - 6.9-8.6 HB2 PRO 129 - HB3 MET 113 far 0 35 0 - 9.7-10.6 HB2 LEU 26 - HG2 GLN 62 far 0 83 0 - 9.9-13.0 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): 1 out of 9 assignments used, quality = 1.00: * HB VAL 63 + HA VAL 63 OK 100 100 100 100 2.2-2.3 3.0=100 HB ILE 56 - HA VAL 63 far 0 89 0 - 4.1-5.1 QE MET 59 - HB2 SER 103 far 0 67 0 - 5.2-7.0 QE MET 59 - HA VAL 63 far 0 100 0 - 6.7-7.9 QE MET 59 - HB3 SER 100 far 0 91 0 - 8.5-9.6 QE MET 11 - HA VAL 63 far 0 98 0 - 8.7-11.8 HB2 GLN 111 - HA VAL 63 far 0 97 0 - 9.0-10.0 HB2 GLN 111 - HB2 SER 103 far 0 63 0 - 9.3-10.9 QE MET 113 - HB2 SER 103 far 0 68 0 - 9.8-10.7 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 2.5-2.8 3.2=100 HB2 LEU 64 - HA VAL 63 far 0 95 0 - 4.6-5.4 QD2 LEU 29 - HA VAL 63 far 0 99 0 - 6.1-6.6 QG1 VAL 53 - HA VAL 63 far 0 100 0 - 8.2-9.1 HB2 LEU 108 - HB2 SER 103 far 0 67 0 - 9.2-10.3 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 2.5-2.8 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 - 7.5-7.9 QG1 VAL 53 - HA VAL 63 far 0 87 0 - 8.2-9.1 HB2 LEU 108 - HB2 SER 103 far 0 39 0 - 9.2-10.3 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 2.2-2.3 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 - 5.6-6.3 HB2 LEU 64 - HB VAL 63 far 0 95 0 - 6.3-7.3 QG1 VAL 53 - HB VAL 63 far 0 100 0 - 7.6-8.5 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 4 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 - 7.0-7.6 QG1 VAL 53 - HB VAL 63 far 0 87 0 - 7.6-8.5 Violated in 0 structures by 0.00 A. Peak 1798 from aliabs.peaks (4.02, 0.93, 21.61 ppm; 3.24 A increased from 3.05 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 63 + QG1 VAL 63 OK 100 100 100 100 3.1-3.2 3.2=100 HA LYS 114 - QG1 VAL 53 far 0 38 0 - 8.0-8.9 HA VAL 63 - QG1 VAL 53 far 0 58 0 - 8.2-9.1 HA MET 113 - QG1 VAL 53 far 0 35 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 1799 from aliabs.peaks (2.00, 0.93, 21.61 ppm; 2.85 A): 1 out of 9 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 - 4.6-5.3 HB ILE 56 - QG1 VAL 53 far 0 45 0 - 5.3-5.8 HG3 PRO 52 - QG1 VAL 53 far 0 57 0 - 6.3-7.6 QE MET 11 - QG1 VAL 63 far 0 98 0 - 6.8-9.9 QE MET 59 - QG1 VAL 63 far 0 100 0 - 7.6-8.6 HB VAL 63 - QG1 VAL 53 far 0 58 0 - 7.6-8.5 HB2 GLN 111 - QG1 VAL 53 far 0 53 0 - 8.3-9.4 QE MET 59 - QG1 VAL 53 far 0 57 0 - 9.8-11.1 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 2 assignments used, quality = 0.99: * HA VAL 63 + QG2 VAL 63 OK 99 100 100 99 2.5-2.8 3.2=96, 8284/8351=44...(7) HA LEU 69 - QG2 VAL 63 far 0 93 0 - 8.9-9.3 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 2.6-3.9 3.2/9866=31, ~8356=11...(17) QE MET 59 - QG2 VAL 63 far 0 100 0 - 6.6-7.8 HB2 GLN 111 - QG2 VAL 63 far 0 97 0 - 7.9-8.6 QE MET 11 - QG2 VAL 63 far 0 98 0 - 8.8-11.5 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): 2 out of 10 assignments used, quality = 1.00: * HB2 LEU 64 + HA LEU 64 OK 100 100 100 100 2.2-2.4 3.0=100 QD1 LEU 97 + HA LEU 64 OK 41 73 100 56 2.6-4.0 2.1/1849=29, ~1822=10...(9) QG2 ILE 56 - HA LEU 64 far 0 60 0 - 4.6-4.9 QG1 VAL 63 - HA LEU 64 far 0 95 0 - 4.7-5.1 QD2 LEU 29 - HA LEU 64 far 0 100 0 - 5.0-5.6 QD1 ILE 101 - HA LEU 64 far 0 71 0 - 5.9-6.6 QG2 ILE 91 - HA LEU 64 far 0 65 0 - 7.3-7.7 QG2 ILE 101 - HA LEU 64 far 0 65 0 - 7.5-8.5 HB2 LEU 108 - HA LEU 64 far 0 97 0 - 8.2-8.9 QG1 VAL 53 - HA LEU 64 far 0 87 0 - 9.1-9.9 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 2.8-3.0 3.0=100 HB2 PRO 57 - HA LEU 64 far 0 60 0 - 5.7-6.8 HB2 LEU 97 - HA LEU 64 far 0 76 0 - 5.7-6.8 HG LEU 108 - HA LEU 64 far 0 81 0 - 7.3-8.3 HB3 LEU 26 - HA LEU 64 far 0 87 0 - 8.8-9.7 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 - 6.0-6.5 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 3.8-4.1 4.0=100 QD1 ILE 56 - HA LEU 64 far 0 100 0 - 6.4-7.0 Violated in 4 structures by 0.01 A. Peak 1814 from aliabs.peaks (0.87, 4.18, 53.78 ppm; 3.23 A): 3 out of 6 assignments used, quality = 1.00: * QD1 LEU 64 + HA LEU 64 OK 99 100 100 99 1.9-2.9 1849=71, 1850/3.0=62...(11) QD2 LEU 97 + HA LEU 64 OK 57 89 100 65 2.6-3.3 1849=32, 2.1/1810=14...(11) QD1 LEU 97 + HA LEU 64 OK 24 65 75 49 2.6-4.0 2.1/1849=23, 1822/3.0=10...(10) QG2 ILE 56 - HA LEU 64 far 0 78 0 - 4.6-4.9 QD1 ILE 101 - HA LEU 64 far 0 68 0 - 5.9-6.6 QG2 ILE 101 - HA LEU 64 far 0 73 0 - 7.5-8.5 Violated in 0 structures by 0.00 A. Peak 1817 from aliabs.peaks (4.18, 0.92, 42.22 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 64 + HB2 LEU 64 OK 100 100 100 100 2.2-2.4 3.0=100 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 70 76 95 96 5.6-7.7 3.1/1822=29, ~1849=27...(17) HB2 PRO 57 + HB2 LEU 64 OK 60 60 100 100 3.4-5.5 ~9879=90, ~11011=89...(32) HG LEU 108 + HB2 LEU 64 OK 53 81 100 66 5.9-6.6 10565/10634=28, ~9878=27...(5) HB2 LYS 114 - HB2 LEU 64 far 0 78 0 - 9.3-10.5 HB3 LEU 26 - HB2 LEU 64 far 0 87 0 - 9.9-10.9 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 2 assignments used, quality = 1.00: * HG LEU 64 + HB2 LEU 64 OK 100 100 100 100 3.0-3.0 3.0=100 QG2 THR 92 - HB2 LEU 64 far 0 99 0 - 5.4-6.6 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 2.2-2.6 3.1=100 QD1 ILE 56 - HB2 LEU 64 far 0 100 0 - 6.7-7.5 Violated in 0 structures by 0.00 A. Peak 1822 from aliabs.peaks (0.87, 0.92, 42.22 ppm; 2.86 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 64 + HB2 LEU 64 OK 100 100 100 100 2.2-2.4 1850=100, 1851/1.8=40...(12) QD1 LEU 97 + HB2 LEU 64 OK 20 65 70 44 2.2-4.5 9129/10634=10...(12) QD2 LEU 97 - HB2 LEU 64 far 4 89 5 - 3.1-4.6 QG2 ILE 56 - HB2 LEU 64 far 0 78 0 - 4.0-5.0 QD1 ILE 101 - HB2 LEU 64 far 0 68 0 - 5.6-6.5 QG2 ILE 101 - HB2 LEU 64 far 0 73 0 - 6.5-7.6 Violated in 0 structures by 0.00 A. Peak 1825 from aliabs.peaks (4.18, 1.63, 42.22 ppm; 4.95 A): 1 out of 8 assignments used, quality = 1.00: * HA LEU 64 + HB3 LEU 64 OK 100 100 100 100 2.8-3.0 3.0=100 HA TRP 88 - HB2 LEU 87 far 9 91 10 - 4.3-5.9 HA LYS 76 - HB2 LEU 87 far 0 67 0 - 5.6-7.2 HA PHE 67 - HB3 LEU 26 far 0 34 0 - 6.7-7.8 HA LEU 64 - HB3 LEU 26 far 0 56 0 - 8.8-9.7 HA PHE 43 - HB3 LEU 26 far 0 42 0 - 9.4-10.1 HA PHE 38 - HB3 LEU 26 far 0 52 0 - 9.7-10.1 HA PHE 67 - HB3 LEU 64 far 0 73 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 1826 from aliabs.peaks (0.92, 1.63, 42.22 ppm; 3.63 A): 2 out of 18 assignments used, quality = 1.00: * HB2 LEU 64 + HB3 LEU 64 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 ILE 56 + HB3 LEU 64 OK 37 60 100 62 2.8-3.8 10622=49, 1834/3.0=14...(5) QD1 LEU 97 - HB3 LEU 64 far 4 73 5 - 3.5-5.9 QD2 LEU 29 - HB3 LEU 26 far 0 55 0 - 4.1-4.8 QG2 ILE 56 - HB3 LEU 26 far 0 27 0 - 5.1-5.8 QG2 ILE 91 - HB2 LEU 87 far 0 57 0 - 5.4-8.4 QG1 VAL 63 - HB3 LEU 64 far 0 95 0 - 5.8-6.0 QG1 VAL 53 - HB3 LEU 26 far 0 43 0 - 6.0-7.1 QG1 VAL 63 - HB3 LEU 26 far 0 49 0 - 6.0-6.5 QD2 LEU 29 - HB3 LEU 64 far 0 100 0 - 6.4-6.9 QD1 ILE 101 - HB3 LEU 64 far 0 71 0 - 6.5-8.0 QG1 VAL 53 - HB3 LEU 64 far 0 87 0 - 6.9-8.7 QG2 ILE 101 - HB3 LEU 64 far 0 65 0 - 7.5-9.0 HB2 LEU 108 - HB3 LEU 64 far 0 97 0 - 7.7-8.2 QG2 ILE 91 - HB3 LEU 64 far 0 65 0 - 7.7-8.3 HB2 LEU 108 - HB2 LEU 87 far 0 90 0 - 8.6-11.6 QG2 VAL 80 - HB2 LEU 87 far 0 86 0 - 9.4-11.4 HB2 LEU 64 - HB3 LEU 26 far 0 56 0 - 9.9-10.9 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): 1 out of 6 assignments used, quality = 1.00: * HG LEU 64 + HB3 LEU 64 OK 100 100 100 100 2.4-2.6 3.0=100 HG2 LYS 76 - HB2 LEU 87 far 4 81 5 - 4.2-7.1 QG2 THR 92 - HB3 LEU 64 far 0 99 0 - 6.6-7.9 QB ALA 105 - HB2 LEU 87 far 0 80 0 - 6.8-7.5 QG2 THR 92 - HB2 LEU 87 far 0 91 0 - 7.8-9.4 HG LEU 64 - HB3 LEU 26 far 0 56 0 - 7.8-8.9 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 2.1-2.4 3.1=100 QD1 ILE 56 + HB3 LEU 26 OK 55 55 100 100 3.9-4.6 10595/3.1=83...(22) QD1 ILE 56 - HB3 LEU 64 far 0 100 0 - 5.4-6.2 QD1 ILE 83 - HB2 LEU 87 far 0 55 0 - 7.5-9.8 QD2 LEU 64 - HB3 LEU 26 far 0 56 0 - 8.3-9.3 QD1 LEU 126 - HB2 LEU 87 far 0 93 0 - 9.0-11.5 QD2 LEU 79 - HB2 LEU 87 far 0 80 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 1830 from aliabs.peaks (0.87, 1.63, 42.22 ppm; 3.94 A): 2 out of 11 assignments used, quality = 1.00: * QD1 LEU 64 + HB3 LEU 64 OK 100 100 100 100 3.2-3.2 3.2=100 QG2 ILE 56 + HB3 LEU 64 OK 61 78 100 78 2.8-3.8 11010=68, 1838/3.0=12...(7) QD1 LEU 97 - HB3 LEU 64 far 10 65 15 - 3.5-5.9 QD2 LEU 97 - HB3 LEU 64 far 9 89 10 - 4.2-5.7 QG2 ILE 56 - HB3 LEU 26 far 0 37 0 - 5.1-5.8 QD1 ILE 101 - HB3 LEU 64 far 0 68 0 - 6.5-8.0 QD1 LEU 64 - HB3 LEU 26 far 0 56 0 - 7.3-8.6 QG2 ILE 83 - HB2 LEU 87 far 0 94 0 - 7.3-8.8 QG2 ILE 101 - HB3 LEU 64 far 0 73 0 - 7.5-9.0 HB3 LEU 42 - HB3 LEU 26 far 0 56 0 - 7.8-8.5 QD2 LEU 97 - HB3 LEU 26 far 0 44 0 - 9.8-10.5 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 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 1834 from aliabs.peaks (0.92, 1.15, 27.00 ppm; 4.18 A): 2 out of 10 assignments used, quality = 1.00: * HB2 LEU 64 + HG LEU 64 OK 100 100 100 100 3.0-3.0 3.0=100 QG2 ILE 56 + HG LEU 64 OK 43 60 100 72 3.2-4.4 10622/3.0=37...(6) QD1 LEU 97 - HG LEU 64 far 0 73 0 - 4.6-5.6 QD2 LEU 29 - HG LEU 64 far 0 100 0 - 5.7-6.2 QG1 VAL 63 - HG LEU 64 far 0 95 0 - 6.1-6.9 QG2 ILE 91 - HG LEU 64 far 0 65 0 - 6.3-7.2 QG1 VAL 53 - HG LEU 64 far 0 87 0 - 6.8-7.8 HB2 LEU 108 - HG LEU 64 far 0 97 0 - 6.9-7.8 QD1 ILE 101 - HG LEU 64 far 0 71 0 - 7.9-8.5 QG2 ILE 101 - HG LEU 64 far 0 65 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 1835 from aliabs.peaks (1.63, 1.15, 27.00 ppm; 4.16 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 64 + HG LEU 64 OK 100 100 100 100 2.4-2.6 3.0=100 HB2 PRO 57 - HG LEU 64 far 0 60 0 - 5.0-5.6 HG LEU 108 - HG LEU 64 far 0 81 0 - 7.2-8.1 HB3 LEU 26 - HG LEU 64 far 0 87 0 - 7.8-8.9 HB2 LYS 114 - HG LEU 64 far 0 78 0 - 8.0-9.1 HB2 LEU 97 - HG LEU 64 far 0 76 0 - 8.4-9.3 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 - 5.1-6.5 HB3 LEU 116 - HG LEU 64 far 0 85 0 - 8.6-9.4 QD2 LEU 79 - HG LEU 64 far 0 89 0 - 9.6-10.6 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 22 78 45 63 3.2-4.4 11010/3.0=37...(5) QD1 LEU 97 - HG LEU 64 far 0 65 0 - 4.6-5.6 QD2 LEU 97 - HG LEU 64 far 0 89 0 - 5.5-5.9 QD1 ILE 101 - HG LEU 64 far 0 68 0 - 7.9-8.5 QG2 ILE 101 - HG LEU 64 far 0 73 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 1841 from aliabs.peaks (4.18, 0.65, 25.42 ppm; 4.24 A increased from 3.57 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 64 + QD2 LEU 64 OK 100 100 100 100 3.8-4.1 4.0=100 HA PHE 67 - QD2 LEU 64 far 0 73 0 - 7.9-8.1 HA TRP 88 - QD2 LEU 64 far 0 99 0 - 8.2-9.2 Violated in 0 structures by 0.00 A. Peak 1842 from aliabs.peaks (0.92, 0.65, 25.42 ppm; 3.26 A): 1 out of 10 assignments used, quality = 1.00: * HB2 LEU 64 + QD2 LEU 64 OK 100 100 100 100 2.2-2.6 3.1=100 QG2 ILE 56 - QD2 LEU 64 far 6 60 10 - 3.4-4.4 QD1 LEU 97 - QD2 LEU 64 far 0 73 0 - 3.7-4.4 HB2 LEU 108 - QD2 LEU 64 far 0 97 0 - 4.2-4.9 QG2 ILE 91 - QD2 LEU 64 far 0 65 0 - 5.2-5.5 QG1 VAL 53 - QD2 LEU 64 far 0 87 0 - 6.0-7.1 QD1 ILE 101 - QD2 LEU 64 far 0 71 0 - 6.0-6.5 QG2 ILE 101 - QD2 LEU 64 far 0 65 0 - 6.3-7.0 QG1 VAL 63 - QD2 LEU 64 far 0 95 0 - 6.4-6.9 QD2 LEU 29 - QD2 LEU 64 far 0 100 0 - 6.4-6.9 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 2.1-2.4 3.1=97, 1851/2.1=43...(19) HB2 PRO 57 + QD2 LEU 64 OK 59 60 100 99 2.7-3.4 2.3/9879=55...(27) HG LEU 108 - QD2 LEU 64 far 0 81 0 - 4.5-5.1 HB2 LYS 114 - QD2 LEU 64 far 0 78 0 - 5.5-6.3 HB2 LEU 97 - QD2 LEU 64 far 0 76 0 - 6.6-7.6 HB3 LEU 26 - QD2 LEU 64 far 0 87 0 - 8.3-9.3 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 - 5.1-5.5 QB ALA 105 - QD2 LEU 64 far 0 89 0 - 8.0-8.4 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 8 assignments used, quality = 1.00: * QD1 LEU 64 + QD2 LEU 64 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 ILE 56 - QD2 LEU 64 far 0 78 0 - 3.4-4.4 QD1 LEU 97 - QD2 LEU 64 far 0 65 0 - 3.7-4.4 QD2 LEU 97 - QD2 LEU 64 far 0 89 0 - 4.8-5.4 QD1 ILE 101 - QD2 LEU 64 far 0 68 0 - 6.0-6.5 QG2 ILE 101 - QD2 LEU 64 far 0 73 0 - 6.3-7.0 QG2 ILE 83 - QD2 LEU 64 far 0 100 0 - 9.7-10.4 HB3 LEU 42 - QD2 LEU 64 far 0 100 0 - 10.0-10.5 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 5 assignments used, quality = 0.97: * HA LEU 64 + QD1 LEU 64 OK 96 100 100 96 1.9-2.9 3.0/1850=54, 1814=46...(11) HA LEU 64 + QD2 LEU 97 OK 39 68 100 58 2.6-3.3 1814=28, 6622/6627=11...(11) HA PHE 67 - QD1 LEU 64 far 0 73 0 - 6.2-7.3 HA TRP 88 - QD1 LEU 64 far 0 99 0 - 7.4-8.6 HA TRP 88 - QD2 LEU 97 far 0 65 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 1850 from aliabs.peaks (0.92, 0.87, 22.38 ppm; 2.50 A): 2 out of 19 assignments used, quality = 0.94: * HB2 LEU 64 + QD1 LEU 64 OK 90 100 100 90 2.2-2.4 1822=56, 1.8/1851=30...(11) QD1 LEU 97 + QD2 LEU 97 OK 42 42 100 100 1.9-2.1 2.1=100 QD1 LEU 97 - QD1 LEU 64 poor 11 73 65 22 2.2-3.6 3228=11, 1810/3.9=5...(6) QD1 ILE 101 - QD2 LEU 97 far 0 41 0 - 3.0-3.6 HB2 LEU 64 - QD2 LEU 97 far 0 68 0 - 3.1-4.6 QG2 ILE 91 - QD1 LEU 64 far 0 65 0 - 4.1-4.4 HB2 LEU 108 - QD1 LEU 64 far 0 97 0 - 4.3-4.9 QG2 ILE 56 - QD1 LEU 64 far 0 60 0 - 4.3-5.1 QD2 LEU 29 - QD1 LEU 64 far 0 100 0 - 4.8-5.4 QG1 VAL 63 - QD2 LEU 97 far 0 60 0 - 5.1-5.8 QD2 LEU 29 - QD2 LEU 97 far 0 67 0 - 5.2-5.7 QD1 ILE 101 - QD1 LEU 64 far 0 71 0 - 5.3-6.4 QG2 ILE 101 - QD2 LEU 97 far 0 37 0 - 5.4-6.1 QG1 VAL 63 - QD1 LEU 64 far 0 95 0 - 5.9-6.2 QG2 ILE 91 - QD2 LEU 97 far 0 37 0 - 6.1-6.4 QG2 ILE 56 - QD2 LEU 97 far 0 34 0 - 6.3-6.8 QG2 ILE 101 - QD1 LEU 64 far 0 65 0 - 6.4-7.8 QG1 VAL 53 - QD1 LEU 64 far 0 87 0 - 7.1-8.2 HB2 LEU 108 - QD2 LEU 97 far 0 63 0 - 7.2-7.9 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 3.2-3.2 3.2=97, 1.8/1850=86...(13) HB2 LEU 97 + QD2 LEU 97 OK 44 44 100 100 2.4-2.5 3.1=100 HB3 LEU 64 - QD2 LEU 97 far 0 68 0 - 4.2-5.7 HG LEU 108 - QD1 LEU 64 far 0 81 0 - 4.3-5.6 HB2 PRO 57 - QD1 LEU 64 far 0 60 0 - 5.0-5.8 HB2 LEU 97 - QD1 LEU 64 far 0 76 0 - 5.2-6.6 HG LEU 108 - QD2 LEU 97 far 0 48 0 - 6.0-7.0 HB2 PRO 57 - QD2 LEU 97 far 0 34 0 - 6.9-7.8 HB3 LEU 26 - QD1 LEU 64 far 0 87 0 - 7.3-8.6 HB2 LYS 114 - QD1 LEU 64 far 0 78 0 - 7.8-8.7 HB3 LEU 26 - QD2 LEU 97 far 0 53 0 - 9.8-10.5 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 6 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 0 65 0 - 4.0-4.3 QG2 THR 92 - QD1 LEU 64 far 0 99 0 - 4.2-4.9 HG LEU 64 - QD2 LEU 97 far 0 68 0 - 5.5-5.9 QB ALA 105 - QD1 LEU 64 far 0 89 0 - 7.9-8.7 QB ALA 105 - QD2 LEU 97 far 0 54 0 - 8.6-9.0 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 - 4.8-5.4 QD1 ILE 56 - QD1 LEU 64 far 0 100 0 - 5.7-6.8 HB3 LEU 116 - QD1 LEU 64 far 0 85 0 - 7.1-8.3 QD1 ILE 56 - QD2 LEU 97 far 0 67 0 - 7.8-8.3 QD2 LEU 79 - QD1 LEU 64 far 0 89 0 - 8.1-8.3 QD1 ILE 83 - QD1 LEU 64 far 0 63 0 - 9.1-9.6 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 2.5-3.0 3.0=100 HG3 GLU 28 - HA ASP 65 far 0 73 0 - 9.6-11.3 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 0 92 0 - 5.6-6.0 HB2 TYR 27 - HA ASP 65 far 0 85 0 - 9.4-9.9 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 2.5-3.0 3.0=100 HA ASN 96 - HB2 ASP 65 far 0 95 0 - 7.6-8.3 HA ASP 30 - HB2 ASP 65 far 0 68 0 - 7.9-8.7 HA TYR 70 - HB2 ASP 65 far 0 89 0 - 9.0-10.7 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 2 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 0 92 0 - 6.2-7.1 Violated in 0 structures by 0.00 A. Peak 1867 from aliabs.peaks (4.36, 3.04, 38.87 ppm; 5.05 A): 1 out of 8 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 far 0 41 0 - 5.6-6.0 HA ASP 30 - HB3 ASP 65 far 0 68 0 - 6.9-8.8 HA ASP 30 - HB2 PHE 67 far 0 22 0 - 7.9-9.3 HA ASN 96 - HB3 ASP 65 far 0 95 0 - 7.9-9.3 HA TYR 70 - HB2 PHE 67 far 0 32 0 - 8.4-8.6 HA TYR 70 - HB3 ASP 65 far 0 89 0 - 9.0-9.9 HA ASP 65 - HB2 TYR 27 far 0 61 0 - 9.4-9.9 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 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 OK 35 38 100 93 3.5-4.4 ~8050=44, 8049/1.8=44...(9) HB2 ASP 65 - HB2 PHE 67 far 0 41 0 - 6.2-7.1 HG3 GLU 28 - HB3 ASP 65 far 0 73 0 - 9.4-13.0 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 1 assignment used, quality = 1.00: * H LEU 66 + HA LEU 66 OK 100 100 100 100 2.8-2.8 2.8=100 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 2 assignments used, quality = 1.00: * HB2 LEU 66 + HA LEU 66 OK 100 100 100 100 3.0-3.0 3.0=100 HG LEU 108 - HA LEU 66 far 0 68 0 - 9.2-9.6 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 2.5-2.6 3.0=100 HB3 LEU 29 - HA LEU 66 far 0 89 0 - 7.5-8.1 HB3 LYS 114 - HA LEU 66 far 0 95 0 - 9.9-11.2 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 3.0-3.8 3.7=100 HG LEU 39 - HA LEU 66 far 0 96 0 - 7.3-7.7 HG LEU 95 - HA LEU 66 far 0 100 0 - 7.6-8.0 HB3 MET 59 - HA LEU 66 far 0 89 0 - 9.0-10.8 HB3 ARG 35 - HA LEU 66 far 0 99 0 - 9.3-11.7 HG LEU 72 - HA LEU 66 far 0 76 0 - 9.8-10.1 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 1.9-2.1 1907=100, 6641/2.8=57...(19) QG1 VAL 71 - HA LEU 66 far 0 99 0 - 8.6-8.8 Violated in 0 structures by 0.00 A. Peak 1877 from aliabs.peaks (0.69, 3.84, 56.99 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 66 + HA LEU 66 OK 100 100 100 100 2.4-3.8 4.0=100 QD2 LEU 39 - HA LEU 66 poor 20 98 20 - 4.5-4.8 HB3 LEU 116 - HA LEU 66 far 0 92 0 - 5.9-6.5 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 1 assignment used, quality = 1.00: * H LEU 69 + HA LEU 66 OK 100 100 100 100 3.3-3.4 6660/3.6=79...(12) 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 3 assignments used, quality = 1.00: * HB2 LEU 69 + HA LEU 66 OK 100 100 100 100 2.2-2.5 1.8/1881=86, 3.2/8462=71...(14) HG LEU 116 + HA LEU 66 OK 83 83 100 100 4.1-4.6 2.1/9372=83, 2.1/9375=75...(14) HB3 LEU 39 - HA LEU 66 far 0 99 0 - 7.9-8.6 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 2.9-3.2 3.2/8462=67, 3.2/8465=58...(15) HB3 GLN 111 - HA LEU 66 far 0 99 0 - 6.0-6.9 QE MET 68 - HA LEU 66 far 0 97 0 - 7.3-7.4 HB2 MET 59 - HA LEU 66 far 0 99 0 - 8.4-11.4 Violated in 0 structures by 0.00 A. Peak 1883 from aliabs.peaks (3.84, 1.58, 43.18 ppm; 6.80 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 66 + HB2 LEU 66 OK 100 100 100 100 3.0-3.0 3.0=100 HA MET 68 - HB2 LEU 66 far 0 78 0 - 7.6-7.8 HA LYS 36 - HB2 LEU 66 far 0 78 0 - 8.7-9.1 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 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 LEU 29 - HB2 LEU 66 far 0 89 0 - 7.1-7.7 Violated in 0 structures by 0.00 A. Peak 1886 from aliabs.peaks (1.76, 1.58, 43.18 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 66 + HB2 LEU 66 OK 100 100 100 100 2.4-2.4 2.9=100 HG LEU 39 + HB2 LEU 66 OK 96 96 100 100 4.9-5.4 2.1/11496=97, ~11497=95...(23) HB3 ARG 35 - HB2 LEU 66 far 0 99 0 - 7.6-9.6 HG LEU 95 - HB2 LEU 66 far 0 100 0 - 10.0-10.2 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 3.2-3.2 3.1=100 QG1 VAL 71 - HB2 LEU 66 far 0 99 0 - 9.5-9.7 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 2.2-2.6 11496=94, 11497/1.8=78...(23) HB3 LEU 116 - HB2 LEU 66 far 0 92 0 - 6.8-7.6 Violated in 0 structures by 0.00 A. Peak 1891 from aliabs.peaks (3.84, 1.47, 43.18 ppm; 6.80 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 66 + HB3 LEU 66 OK 100 100 100 100 2.5-2.6 3.0=100 HA MET 68 - HB3 LEU 66 far 0 78 0 - 7.6-7.7 HD2 PRO 118 - HB3 LEU 66 far 0 89 0 - 9.0-9.8 HA LYS 36 - HB3 LEU 66 far 0 78 0 - 9.6-10.2 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 3 assignments used, quality = 1.00: * HG LEU 66 + HB3 LEU 66 OK 100 100 100 100 2.5-3.0 2.9=100 HG LEU 39 + HB3 LEU 66 OK 96 96 100 100 5.6-6.1 ~11496=98, 2.1/11497=85...(24) HB3 ARG 35 - HB3 LEU 66 far 0 99 0 - 8.4-10.6 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 2.3-2.4 3.1=100 QG1 VAL 71 - HB3 LEU 66 far 0 99 0 - 9.1-9.3 Violated in 0 structures by 0.00 A. Peak 1896 from aliabs.peaks (0.69, 1.47, 43.18 ppm; 4.88 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 98 98 100 100 3.0-3.4 11496/1.8=93, 11497=83...(24) HB3 LEU 116 - HB3 LEU 66 far 5 92 5 - 5.0-5.9 Violated in 0 structures by 0.00 A. Peak 1899 from aliabs.peaks (3.84, 1.76, 26.41 ppm; 6.80 A): 3 out of 10 assignments used, quality = 1.00: * HA LEU 66 + HG LEU 66 OK 100 100 100 100 3.0-3.8 3.7=100 HA MET 68 + HG LEU 95 OK 73 73 100 100 6.7-6.9 ~8443=89, ~9979=88...(19) HA LYS 36 + HG LEU 39 OK 60 60 100 100 3.9-4.4 9790/2.1=94...(16) HA LEU 66 - HG LEU 39 far 0 85 0 - 7.3-7.7 HA LEU 66 - HG LEU 95 far 0 97 0 - 7.6-8.0 HA MET 68 - HG LEU 39 far 0 60 0 - 8.2-8.8 HA LEU 72 - HG LEU 95 far 0 58 0 - 8.2-8.6 HA MET 68 - HG LEU 66 far 0 78 0 - 9.1-9.7 HA ALA 104 - HG LEU 95 far 0 95 0 - 9.3-9.9 HD2 PRO 118 - HG LEU 66 far 0 89 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 1900 from aliabs.peaks (1.58, 1.76, 26.41 ppm; 6.80 A): 3 out of 8 assignments used, quality = 1.00: * HB2 LEU 66 + HG LEU 66 OK 100 100 100 100 2.4-2.4 2.9=100 HB2 LEU 66 + HG LEU 39 OK 85 85 100 100 4.9-5.4 11496/2.1=98, ~11497=95...(23) HB2 LEU 97 + HG LEU 95 OK 68 68 100 100 5.5-5.9 ~10096=98, ~10117=96...(27) HG LEU 108 - HG LEU 95 far 6 63 10 - 7.0-7.6 HG3 LYS 36 - HG LEU 39 far 4 85 5 - 7.1-8.4 HG3 ARG 55 - HG LEU 66 far 0 73 0 - 8.7-12.1 HG2 ARG 55 - HG LEU 66 far 0 78 0 - 8.8-12.1 HB2 LEU 66 - HG LEU 95 far 0 97 0 - 10.0-10.2 Violated in 0 structures by 0.00 A. Peak 1901 from aliabs.peaks (1.47, 1.76, 26.41 ppm; 6.80 A): 3 out of 9 assignments used, quality = 1.00: * HB3 LEU 66 + HG LEU 66 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 LEU 66 + HG LEU 39 OK 85 85 100 100 5.6-6.1 ~11496=98, 11497/2.1=90...(23) HG12 ILE 91 + HG LEU 95 OK 47 58 90 89 7.0-7.4 3.0/11493=41, ~9071=35...(8) HB3 LEU 29 - HG LEU 39 far 10 70 15 - 6.7-7.9 HB3 LEU 29 - HG LEU 95 far 0 83 0 - 8.0-8.9 HB3 LYS 114 - HG LEU 66 far 0 95 0 - 8.1-10.3 HB3 LEU 29 - HG LEU 66 far 0 89 0 - 8.3-9.6 HG13 ILE 101 - HG LEU 95 far 0 63 0 - 9.7-10.2 HD3 LYS 114 - HG LEU 66 far 0 71 0 - 9.7-12.3 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 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 LEU 66 - HG LEU 39 far 0 85 0 - 7.0-7.5 QD1 LEU 66 - HG LEU 95 far 0 97 0 - 7.8-8.4 QG1 VAL 71 - HG LEU 95 far 0 95 0 - 8.2-8.5 QG1 VAL 71 - HG LEU 39 far 0 82 0 - 9.0-9.7 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 3.7-4.5 11496/2.9=86...(23) QD2 LEU 39 + HG LEU 39 OK 81 81 100 100 2.1-2.1 2.1=100 QD2 LEU 66 + HG LEU 39 OK 25 85 30 100 5.3-6.4 ~11496=59, ~11497=54...(21) HB3 LEU 116 - HG LEU 66 far 0 92 0 - 6.6-8.1 QD2 LEU 66 - HG LEU 95 far 0 97 0 - 7.8-10.2 QD2 LEU 87 - HG LEU 95 far 0 66 0 - 9.5-10.9 HB3 LEU 116 - HG LEU 39 far 0 73 0 - 9.7-10.2 QD2 LEU 39 - HG LEU 95 far 0 94 0 - 9.9-10.3 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 3.1-3.8 4.5=100 H LEU 97 - QD1 LEU 66 far 0 85 0 - 9.7-10.8 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 4 assignments used, quality = 1.00: * HA LEU 66 + QD1 LEU 66 OK 100 100 100 100 1.9-2.1 1876=77, 2.8/6641=48...(18) HD2 PRO 118 - QD1 LEU 66 far 0 89 0 - 6.8-7.7 HA MET 68 - QD1 LEU 66 far 0 78 0 - 7.5-7.7 HA THR 110 - QD1 LEU 66 far 0 81 0 - 7.9-8.7 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 7 assignments used, quality = 1.00: * HB2 LEU 66 + QD1 LEU 66 OK 100 100 100 100 3.2-3.2 3.1=100 HG3 ARG 55 - QD1 LEU 66 far 0 73 0 - 7.3-10.5 HG2 ARG 55 - QD1 LEU 66 far 0 78 0 - 7.6-10.8 HG LEU 108 - QD1 LEU 66 far 0 68 0 - 7.6-8.3 HB2 LEU 79 - QD1 LEU 66 far 0 93 0 - 8.1-8.6 HG2 ARG 109 - QD1 LEU 66 far 0 85 0 - 9.1-9.8 HB2 LEU 97 - QD1 LEU 66 far 0 73 0 - 9.5-10.7 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 2.3-2.4 3.1=100 HB3 LYS 114 - QD1 LEU 66 far 0 95 0 - 5.8-7.2 HD3 LYS 114 - QD1 LEU 66 far 0 71 0 - 6.7-8.9 HB3 LEU 29 - QD1 LEU 66 far 0 89 0 - 8.1-8.7 HG12 ILE 91 - QD1 LEU 66 far 0 63 0 - 9.9-10.5 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 HG LEU 39 - QD1 LEU 66 far 0 96 0 - 7.0-7.5 HB3 MET 59 - QD1 LEU 66 far 0 89 0 - 7.1-8.8 HG LEU 95 - QD1 LEU 66 far 0 100 0 - 7.8-8.4 HB3 ARG 55 - QD1 LEU 66 far 0 78 0 - 8.2-10.1 HB3 ARG 35 - QD1 LEU 66 far 0 99 0 - 9.3-11.1 HB ILE 58 - QD1 LEU 66 far 0 60 0 - 9.6-10.4 HG LEU 72 - QD1 LEU 66 far 0 76 0 - 10.0-10.3 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 HB3 LEU 116 - QD1 LEU 66 far 0 92 0 - 4.2-5.1 QD2 LEU 39 - QD1 LEU 66 far 0 98 0 - 4.3-4.7 QD1 ILE 83 - QD1 LEU 66 far 0 99 0 - 8.8-9.3 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 2 assignments used, quality = 1.00: * H PHE 67 + QD1 LEU 66 OK 100 100 100 100 4.5-4.7 3.6/1907=85, 6651=81...(15) QD TYR 115 + QD1 LEU 66 OK 100 100 100 100 2.7-3.6 2.5/9898=84, 2.2/9903=83...(21) 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 1.9-3.8 4.5=100 H LEU 97 - QD2 LEU 66 far 0 85 0 - 9.5-12.1 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 2.4-3.8 4.0=100 HD2 PRO 118 - QD2 LEU 66 far 0 89 0 - 7.5-9.4 HA MET 68 - QD2 LEU 66 far 0 78 0 - 7.5-8.7 HA LYS 36 - QD2 LEU 66 far 0 78 0 - 8.3-9.2 HA THR 110 - QD2 LEU 66 far 0 81 0 - 9.5-10.5 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 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 73 0 - 6.7-9.4 HG2 ARG 55 - QD2 LEU 66 far 0 78 0 - 7.0-9.7 HG LEU 108 - QD2 LEU 66 far 0 68 0 - 8.5-10.6 HB2 LEU 97 - QD2 LEU 66 far 0 73 0 - 9.3-12.4 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 - 6.4-7.5 HB3 LEU 29 - QD2 LEU 66 far 0 89 0 - 6.9-8.7 HD3 LYS 114 - QD2 LEU 66 far 0 71 0 - 8.0-9.8 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 - 5.3-6.4 HB3 MET 59 - QD2 LEU 66 far 0 89 0 - 6.9-10.8 HB3 ARG 55 - QD2 LEU 66 far 0 78 0 - 7.5-9.0 HG LEU 95 - QD2 LEU 66 far 0 100 0 - 7.8-10.2 HB3 ARG 35 - QD2 LEU 66 far 0 99 0 - 8.3-9.8 HB ILE 58 - QD2 LEU 66 far 0 60 0 - 8.7-10.6 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 - 9.2-9.7 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 3.8-4.5 6650/2.1=87, 6649/3.1=81...(14) QD TYR 115 + QD2 LEU 66 OK 100 100 100 100 1.9-4.5 1913/2.1=92...(29) H ASP 30 - QD2 LEU 66 far 0 100 0 - 9.2-10.5 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 - 7.6-8.8 QD TYR 115 - HA PHE 67 far 0 100 0 - 8.6-9.6 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 3 assignments used, quality = 1.00: * HB2 PHE 67 + HA PHE 67 OK 100 100 100 100 2.4-2.5 3.0=100 HB3 ASP 65 + HA PHE 67 OK 91 92 100 99 6.0-6.9 ~8398=78, 6666/3.6=45...(10) HB3 ASP 65 - HA LYS 93 far 0 47 0 - 8.7-10.6 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 3.0-3.0 3.0=100 HE2 LYS 93 + HA LYS 93 OK 57 57 100 100 2.5-5.4 3105/4.0=80, 5.9=70...(28) HE3 LYS 93 + HA LYS 93 OK 48 51 95 100 3.7-5.6 5.9=70, 3.8/3046=66...(31) HA VAL 71 - HA PHE 67 far 0 63 0 - 6.3-6.5 HB2 ASP 30 - HA PHE 67 far 0 83 0 - 7.3-9.5 HB2 TYR 115 - HA PHE 67 far 0 100 0 - 8.2-8.8 HB2 TYR 119 - HA PHE 67 far 0 92 0 - 8.4-9.2 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 2.6-3.2 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 3.6-3.6 3.6=100 QD TYR 70 + HA PHE 67 OK 71 85 95 88 2.0-4.9 4.4/6700=49, 2.6/1932=37...(6) 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 3.8-3.9 6700=100, 6678/3.6=70...(14) 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 3.2-5.5 6711/6700=96...(9) 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 4 assignments used, quality = 1.00: * HB3 TYR 70 + HA PHE 67 OK 100 100 100 100 3.8-4.8 6712/6700=79...(12) HB2 ASN 96 + HA LYS 93 OK 34 46 75 98 5.7-6.3 3.0/9085=85...(4) HB3 GLU 120 - HA PHE 67 far 0 100 0 - 8.5-11.2 HE2 LYS 76 - HA LYS 93 far 0 29 0 - 9.4-11.3 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 2.4-2.5 3.0=100 HA PHE 67 + HB3 ASP 65 OK 33 41 80 98 6.0-6.9 ~8398=72, 3.6/6666=42...(10) HA LEU 64 + HB3 ASP 65 OK 23 25 100 94 4.7-5.7 3.6/6630=86...(4) HA LYS 93 - HB3 ASP 65 far 0 29 0 - 8.7-10.6 HA LEU 64 - HB2 PHE 67 far 0 73 0 - 9.8-10.2 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): 2 out of 8 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 OK 26 41 80 79 3.8-5.5 1943=35, 10536/8068=31...(10) HB2 ASP 30 - HB2 PHE 67 far 0 83 0 - 6.0-8.2 HB2 ASP 30 - HB3 ASP 65 far 0 29 0 - 6.3-9.4 HA VAL 71 - HB2 PHE 67 far 0 63 0 - 8.1-8.4 HB3 TYR 27 - HB2 PHE 67 far 0 89 0 - 8.5-9.7 HB2 TYR 115 - HB2 PHE 67 far 0 100 0 - 9.3-10.0 HA VAL 71 - HB3 ASP 65 far 0 20 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 1941 from aliabs.peaks (7.31, 2.95, 38.31 ppm; 4.78 A): 2 out of 8 assignments used, quality = 1.00: * H PHE 67 + HB3 PHE 67 OK 100 100 100 100 2.5-2.7 3.7=100 QE PHE 106 + HB2 PHE 106 OK 55 55 100 100 4.4-4.5 4.4=100 H ASP 30 - HB3 PHE 67 far 5 100 5 - 4.9-5.8 H ASP 30 - HB3 TYR 27 far 0 33 0 - 7.1-7.5 QD TYR 115 - HB2 TYR 119 far 0 70 0 - 8.4-8.8 H PHE 67 - HB3 TYR 27 far 0 33 0 - 9.7-10.6 H PHE 67 - HB2 TYR 119 far 0 71 0 - 9.8-10.7 QD TYR 115 - HB3 PHE 67 far 0 100 0 - 10.0-11.0 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 6 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 53 92 80 72 3.8-5.5 8068/10536=28...(9) HE2 LYS 36 - HB3 TYR 27 far 0 33 0 - 5.4-9.9 HE3 LYS 36 - HB3 TYR 27 far 0 33 0 - 6.3-9.7 HB2 PHE 67 - HB3 TYR 27 far 0 33 0 - 8.5-9.7 HE3 LYS 36 - HB3 PHE 67 far 0 100 0 - 9.8-12.7 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 2.3-2.4 4.4=100 QE PHE 45 + HB2 TYR 119 OK 60 61 100 99 3.7-4.3 9428/3.0=60, 9427/3.9=48...(12) QD PHE 106 + HB2 PHE 106 OK 41 41 100 100 2.3-2.7 2.5=100 QD TYR 70 - HB2 TYR 119 poor 10 53 65 28 4.1-6.6 ~4752=27 QD TYR 70 - HB3 PHE 67 far 8 85 10 - 4.8-7.1 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 - 5.0-6.1 QD PHE 106 - HA ALA 104 far 0 35 0 - 6.7-7.0 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 8 assignments used, quality = 1.00: * HB2 MET 68 + HA MET 68 OK 100 100 100 100 2.5-2.5 3.0=100 HB VAL 71 + HA MET 68 OK 99 99 100 100 2.4-2.5 2085=99, 2.1/8506=90...(9) HB2 LEU 95 - HA MET 68 far 0 99 0 - 5.9-6.3 HG LEU 97 - HA ALA 104 far 0 60 0 - 7.7-8.4 HB2 PRO 57 - HA ALA 104 far 0 58 0 - 8.0-8.8 HG LEU 97 - HA MET 68 far 0 96 0 - 9.1-9.4 HB3 LEU 26 - HA MET 68 far 0 71 0 - 9.5-10.7 HG2 ARG 89 - HA ALA 104 far 0 65 0 - 9.7-11.3 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 4 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 - 4.6-4.9 HB2 LYS 93 - HA MET 68 far 0 83 0 - 9.5-10.5 HG2 PRO 57 - HA ALA 104 far 0 44 0 - 9.7-10.6 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 3.0-3.1 3.7=100 HB ILE 91 - HA ALA 104 far 0 40 0 - 8.2-8.7 HB ILE 91 - HA MET 68 far 0 71 0 - 8.7-9.2 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 3.7-3.7 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 7 assignments used, quality = 1.00: * QE MET 68 + HA MET 68 OK 100 100 100 100 1.9-2.0 1992=100, 8426/8506=70...(24) HB ILE 101 + HA ALA 104 OK 61 61 100 100 2.8-3.7 9199/2.1=88, 2.1/9169=77...(21) HB2 MET 59 - HA ALA 104 far 0 67 0 - 4.8-7.4 HB3 LEU 69 - HA MET 68 far 0 97 0 - 6.1-6.1 HB3 GLN 111 - HA ALA 104 far 0 54 0 - 9.0-9.6 HB3 ARG 89 - HA ALA 104 far 0 56 0 - 9.0-10.0 HB2 ARG 89 - HA ALA 104 far 0 52 0 - 9.0-10.7 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 3.4-3.5 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 8 assignments used, quality = 1.00: * HB VAL 71 + HA MET 68 OK 100 100 100 100 2.4-2.5 2085=100, 2.1/8506=90...(9) HB2 MET 68 + HA MET 68 OK 99 99 100 100 2.5-2.5 3.0=100 HB2 LEU 95 - HA MET 68 far 0 100 0 - 5.9-6.3 HG LEU 97 - HA ALA 104 far 0 52 0 - 7.7-8.4 HB2 PRO 57 - HA ALA 104 far 0 64 0 - 8.0-8.8 HG LEU 97 - HA MET 68 far 0 87 0 - 9.1-9.4 HB3 LEU 26 - HA MET 68 far 0 85 0 - 9.5-10.7 HG2 ARG 89 - HA ALA 104 far 0 67 0 - 9.7-11.3 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 3.6-3.6 3.6=100 QD TYR 70 - HB2 MET 68 far 0 85 0 - 7.0-8.1 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 2.5-2.5 3.0=100 HA LEU 72 - HB2 MET 68 far 0 99 0 - 6.3-6.6 HA LEU 66 - HB2 MET 68 far 0 78 0 - 6.8-7.0 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 - 4.2-4.5 HB2 LYS 93 - HB2 MET 68 far 0 83 0 - 7.4-8.3 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 3.0-3.0 2.9=100 HB ILE 91 - HB2 MET 68 far 0 71 0 - 7.3-7.7 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 2.4-2.4 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 3 assignments used, quality = 0.99: * QE MET 68 + HB2 MET 68 OK 99 100 100 99 1.9-2.0 1996/2.9=67, 4.2=64...(11) HB3 LEU 69 - HB2 MET 68 far 0 97 0 - 6.3-6.5 HB3 LYS 93 - HB2 MET 68 far 0 73 0 - 8.6-9.2 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 3.5-3.8 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 3 assignments used, quality = 1.00: * H MET 68 + HB3 MET 68 OK 100 100 100 100 2.4-2.4 3.6=100 QD TYR 70 - HB3 MET 68 far 0 85 0 - 6.6-8.1 QD PHE 106 - HB2 ARG 141 far 0 61 0 - 9.9-12.3 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 2.4-2.9 8747/2.1=65, ~9991=52...(13) HA LEU 66 - HB3 MET 68 far 0 78 0 - 5.3-5.6 HA LEU 72 - HB3 MET 68 far 0 99 0 - 7.6-8.0 HA GLN 133 - HB VAL 80 far 0 73 0 - 8.8-9.0 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 2.3-3.0 2.8=100 HB2 LEU 95 + HB3 MET 68 OK 44 99 50 89 3.0-3.4 3.1/8429=22, ~8430=14...(23) HG2 ARG 140 - HB2 ARG 141 far 0 86 0 - 3.8-7.8 HB VAL 71 - HB3 MET 68 far 0 99 0 - 5.2-5.3 HG LEU 97 - HB3 MET 68 far 0 96 0 - 6.4-6.7 HB3 LEU 26 - HB3 MET 68 far 0 71 0 - 8.5-9.8 HB2 ARG 145 - HB2 ARG 141 far 0 99 0 - 8.7-14.7 HG LEU 26 - HB3 MET 68 far 0 87 0 - 9.2-10.0 HG13 ILE 136 - HB VAL 80 far 0 89 0 - 9.3-9.6 HD2 LYS 86 - HB VAL 80 far 0 48 0 - 9.9-10.5 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 4 assignments used, quality = 1.00: * HG2 MET 68 + HB3 MET 68 OK 100 100 100 100 2.4-2.4 2.9=100 HG3 GLU 131 - HB VAL 80 far 0 56 0 - 4.6-4.9 HB ILE 91 - HB3 MET 68 far 0 71 0 - 7.7-8.3 HG3 GLN 133 - HB2 ARG 141 far 0 95 0 - 8.7-13.3 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 2.4-2.5 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 3.3-3.3 4.2=84, 1965/1.8=83...(11) HB3 ARG 141 + HB2 ARG 141 OK 63 63 100 100 1.8-1.8 1.8=100 HB2 ARG 140 - HB2 ARG 141 far 0 94 0 - 4.8-7.5 HB3 ARG 140 - HB2 ARG 141 far 0 73 0 - 5.2-6.8 HB3 LEU 69 - HB3 MET 68 far 0 97 0 - 5.6-5.9 HG13 ILE 83 - HB VAL 80 far 0 80 0 - 6.2-6.7 HB3 LEU 132 - HB VAL 80 far 0 62 0 - 6.2-6.5 HB ILE 136 - HB2 ARG 141 far 0 80 0 - 8.7-11.1 HB2 MET 59 - HB3 MET 68 far 0 100 0 - 9.2-11.6 HB ILE 136 - HB VAL 80 far 0 69 0 - 9.5-9.7 HB3 LYS 93 - HB3 MET 68 far 0 73 0 - 9.6-10.2 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 2.6-3.0 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 2.3-2.4 6674=100, 1983/1.8=77...(16) QD TYR 70 - HG2 MET 68 far 0 85 0 - 6.7-8.5 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 4 assignments used, quality = 1.00: * HA MET 68 + HG2 MET 68 OK 100 100 100 100 3.0-3.1 3.7=100 HA LEU 66 - HG2 MET 68 far 0 78 0 - 6.6-6.8 HA LYS 36 - HB3 PRO 33 far 0 100 0 - 8.3-9.0 HA LEU 72 - HG2 MET 68 far 0 99 0 - 8.7-9.0 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 3.0-3.0 2.9=100 HB2 LEU 95 - HG2 MET 68 far 0 99 0 - 4.6-5.0 HB VAL 71 - HG2 MET 68 far 0 99 0 - 5.4-5.5 HB3 LEU 26 - HG2 MET 68 far 0 71 0 - 7.7-8.8 HG LEU 97 - HG2 MET 68 far 0 96 0 - 8.2-8.6 HG LEU 26 - HG2 MET 68 far 0 87 0 - 8.9-9.6 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 7 assignments used, quality = 1.00: * HB3 MET 68 + HG2 MET 68 OK 100 100 100 100 2.4-2.4 2.9=100 HB2 MET 11 + HG2 MET 11 OK 90 90 100 100 2.6-3.0 3.0=100 HD3 LYS 36 - HB3 PRO 33 far 0 100 0 - 3.8-5.0 HD2 LYS 34 - HB3 PRO 33 far 0 59 0 - 4.8-4.9 HD3 LYS 34 - HB3 PRO 33 far 0 77 0 - 5.8-6.3 HB3 LEU 72 - HG2 MET 68 far 0 93 0 - 6.9-7.3 HB2 LYS 93 - HG2 MET 68 far 0 83 0 - 9.9-10.7 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 4 assignments used, quality = 1.00: * QE MET 68 + HG2 MET 68 OK 100 100 100 100 3.4-3.4 3.3=100 HG3 PRO 12 - HG2 MET 11 far 0 89 0 - 4.4-5.6 HB3 LEU 69 - HG2 MET 68 far 0 97 0 - 7.4-7.6 HB2 GLN 62 - HG2 MET 11 far 0 75 0 - 7.5-14.1 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 4.4-4.5 6687=100, 1990/1.8=100...(12) 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 3.7-3.8 6675=87, 6674/1.8=79...(15) QD TYR 70 - HG3 MET 68 far 0 85 0 - 8.0-9.4 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 3.7-3.7 3.7=100 HA LEU 66 - HG3 MET 68 far 0 78 0 - 7.5-7.8 HA LEU 72 - HG3 MET 68 far 0 99 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 1985 from aliabs.peaks (1.67, 2.54, 31.81 ppm; 3.31 A): 1 out of 6 assignments used, quality = 1.00: * HB2 MET 68 + HG3 MET 68 OK 100 100 100 100 2.4-2.4 2.9=100 HB2 LEU 95 - HG3 MET 68 far 0 99 0 - 3.7-4.1 HB VAL 71 - HG3 MET 68 far 0 99 0 - 5.8-5.9 HG LEU 97 - HG3 MET 68 far 0 96 0 - 7.1-7.5 HB3 LEU 26 - HG3 MET 68 far 0 71 0 - 9.1-10.2 HG LEU 26 - HG3 MET 68 far 0 87 0 - 10.0-10.8 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 2.4-2.5 2.9=100 HB3 LEU 72 - HG3 MET 68 far 0 93 0 - 6.6-6.9 HB2 LYS 93 - HG3 MET 68 far 0 83 0 - 8.4-9.1 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 2 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 - 9.3-9.8 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 3 assignments used, quality = 1.00: * QE MET 68 + HG3 MET 68 OK 100 100 100 100 2.7-2.7 3.3=100 HB3 LEU 69 - HG3 MET 68 far 0 97 0 - 8.1-8.2 HB3 LYS 93 - HG3 MET 68 far 0 73 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 1990 from aliabs.peaks (8.63, 2.54, 31.81 ppm; 5.11 A increased from 4.81 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 69 + HG3 MET 68 OK 100 100 100 100 5.0-5.2 8466/8427=89...(12) Violated in 3 structures by 0.01 A. Peak 1991 from aliabs.peaks (7.10, 1.91, 15.03 ppm; 4.30 A increased from 4.05 A): 1 out of 2 assignments used, quality = 1.00: * H MET 68 + QE MET 68 OK 100 100 100 100 4.1-4.2 6676=92, 2.9/1992=84...(14) QD TYR 70 - QE MET 68 far 0 85 0 - 6.1-6.7 Violated in 0 structures by 0.00 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 1.9-2.0 8506/8426=57...(24) HA LEU 72 - QE MET 68 far 0 99 0 - 4.5-4.8 HA LEU 66 - QE MET 68 far 0 78 0 - 7.3-7.4 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 6 assignments used, quality = 1.00: HB VAL 71 + QE MET 68 OK 98 99 100 99 2.5-2.7 2.1/8425=64, 2.1/8426=56...(15) * HB2 MET 68 + QE MET 68 OK 98 100 100 98 1.9-2.0 1965=65, 2.9/1996=52...(11) HB2 LEU 95 - QE MET 68 far 0 99 0 - 4.8-5.3 HG LEU 97 - QE MET 68 far 0 96 0 - 7.1-7.5 HD3 LYS 93 - QE MET 68 far 0 99 0 - 9.1-9.7 HB3 LEU 26 - QE MET 68 far 0 71 0 - 9.6-10.5 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 3 assignments used, quality = 1.00: * HB3 MET 68 + QE MET 68 OK 100 100 100 100 3.3-3.3 4.2=84, 1.8/1965=83...(11) HB3 LEU 72 + QE MET 68 OK 93 93 100 99 3.8-4.0 3.2/8424=80, 3.4/8454=58...(13) HB2 LYS 93 - QE MET 68 far 0 83 0 - 6.2-6.9 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 3.4-3.4 3.3=100 HB ILE 91 - QE MET 68 far 0 71 0 - 7.2-7.5 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 2.7-2.7 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 4.5-4.6 3.6/1992=85...(12) 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 far 0 43 0 - 5.8-6.3 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): 2 out of 13 assignments used, quality = 1.00: * HB2 LEU 69 + HA LEU 69 OK 100 100 100 100 2.7-2.8 3.0=100 HG2 LYS 36 + HA GLU 37 OK 28 32 90 100 2.9-4.8 6220/2.8=58, ~6221=44...(24) HB3 LEU 39 - HA GLU 37 far 0 42 0 - 6.9-7.2 HG LEU 116 - HA LEU 69 far 0 83 0 - 7.2-7.8 HB2 ARG 35 - HA GLU 37 far 0 28 0 - 7.4-8.2 HG LEU 116 - HA LYS 114 far 0 49 0 - 7.4-7.8 HB VAL 82 - HA LEU 69 far 0 99 0 - 8.5-8.9 HG2 ARG 49 - HA LYS 114 far 0 60 0 - 8.5-10.1 HD3 LYS 76 - HA LEU 69 far 0 76 0 - 9.0-10.9 HB2 ARG 109 - HA LYS 114 far 0 66 0 - 9.4-10.6 HG LEU 132 - HA LYS 114 far 0 66 0 - 9.8-10.2 HB3 ARG 49 - HA LYS 114 far 0 51 0 - 9.9-11.8 HB3 ARG 49 - HA GLU 122 far 0 81 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 2002 from aliabs.peaks (1.90, 4.01, 58.18 ppm; 4.16 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LEU 69 + HA LEU 69 OK 100 100 100 100 2.9-2.9 3.0=100 QE MET 68 - HA LEU 69 far 0 97 0 - 4.9-5.1 HB2 PRO 118 - HA GLU 122 far 0 67 0 - 6.2-7.0 HB3 GLN 111 - HA LYS 114 far 0 65 0 - 7.0-7.8 HB2 PRO 118 - HA LYS 114 far 0 41 0 - 8.7-9.8 HB3 GLN 111 - HA LEU 69 far 0 99 0 - 8.8-9.4 HB3 LYS 93 - HA LEU 69 far 0 93 0 - 9.4-9.9 HB2 MET 59 - HA LEU 69 far 0 99 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 2003 from aliabs.peaks (1.86, 4.01, 58.18 ppm; 4.23 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 69 + HA LEU 69 OK 100 100 100 100 2.8-2.8 3.7=100 HB2 LYS 36 - HA GLU 37 far 0 36 0 - 5.5-5.6 HB3 LYS 76 - HA LEU 69 far 0 100 0 - 8.3-8.8 HB2 LYS 93 - HA LEU 69 far 0 89 0 - 8.9-9.5 HB3 LEU 126 - HA GLU 122 far 0 98 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 2004 from aliabs.peaks (1.18, 4.01, 58.18 ppm; 4.11 A): 1 out of 7 assignments used, quality = 1.00: * QD1 LEU 69 + HA LEU 69 OK 100 100 100 100 1.9-2.0 2037=100, 6694/2.9=69...(21) HB2 LEU 72 - HA LEU 69 far 5 100 5 - 4.4-4.8 QG2 THR 92 - HA LEU 69 far 0 78 0 - 6.0-6.3 HB3 LEU 108 - HA LEU 69 far 0 96 0 - 7.3-7.7 HG2 LYS 76 - HA LEU 69 far 0 93 0 - 7.5-8.1 QD1 LEU 26 - HA LEU 69 far 0 89 0 - 8.7-9.1 QD1 LEU 26 - HA GLU 37 far 0 34 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 2005 from aliabs.peaks (1.02, 4.01, 58.18 ppm; 3.93 A increased from 3.70 A): 1 out of 9 assignments used, quality = 1.00: * QD2 LEU 69 + HA LEU 69 OK 100 100 100 100 3.8-3.8 3.9=100 QD1 LEU 116 - HA LEU 69 far 0 93 0 - 4.3-4.5 QG2 THR 110 - HA LYS 114 far 0 42 0 - 5.1-5.7 QG2 VAL 53 - HA LYS 114 far 0 65 0 - 6.1-7.3 QD2 LEU 116 - HA LEU 69 far 0 93 0 - 6.5-6.8 QD2 LEU 116 - HA LYS 114 far 0 58 0 - 7.5-8.1 QD1 LEU 116 - HA LYS 114 far 0 58 0 - 7.8-8.2 QD2 LEU 69 - HA LYS 114 far 0 68 0 - 8.1-8.4 QD2 LEU 116 - HA GLU 37 far 0 37 0 - 9.6-10.2 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 3.8-3.9 3.4/2009=100...(14) H ASP 40 + HA GLU 37 OK 30 30 100 100 3.6-4.1 3.3/877=79, 3.3/883=75...(14) Violated in 0 structures by 0.00 A. Peak 2008 from aliabs.peaks (1.18, 4.01, 58.18 ppm; 4.11 A): 1 out of 7 assignments used, quality = 1.00: QD1 LEU 69 + HA LEU 69 OK 100 100 100 100 1.9-2.0 2037=100, 6694/2.9=69...(21) ! HB2 LEU 72 - HA LEU 69 far 5 100 5 - 4.4-4.8 QG2 THR 92 - HA LEU 69 far 0 73 0 - 6.0-6.3 HB3 LEU 108 - HA LEU 69 far 0 97 0 - 7.3-7.7 HG2 LYS 76 - HA LEU 69 far 0 90 0 - 7.5-8.1 QD1 LEU 26 - HA LEU 69 far 0 92 0 - 8.7-9.1 QD1 LEU 26 - HA GLU 37 far 0 36 0 - 8.7-9.8 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 9 assignments used, quality = 1.00: * HB3 LEU 72 + HA LEU 69 OK 96 100 100 96 3.2-3.5 8535/11533=44...(12) HB3 MET 68 + HA LEU 69 OK 93 93 100 99 4.3-4.4 6686/2.9=62, ~6685=44...(17) HD3 LYS 36 + HA GLU 37 OK 32 38 85 99 3.3-5.9 6223/2.8=64...(23) HG LEU 72 - HA LEU 69 far 0 71 0 - 5.1-5.4 HB2 ARG 124 - HA GLU 122 far 0 98 0 - 6.5-6.9 HD3 LYS 34 - HA GLU 37 far 0 41 0 - 7.8-8.6 HG2 PRO 57 - HA LYS 114 far 0 64 0 - 7.8-8.6 HD2 LYS 34 - HA GLU 37 far 0 36 0 - 7.9-9.5 HG2 PRO 57 - HA LEU 69 far 0 98 0 - 9.9-10.4 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 3 assignments used, quality = 1.00: * HA LEU 66 + HB2 LEU 69 OK 100 100 100 100 2.2-2.5 1881/1.8=100...(14) HA MET 68 + HB2 LEU 69 OK 78 78 100 100 5.5-5.6 3.6/6691=100...(12) HA LEU 72 - HB2 LEU 69 far 0 63 0 - 8.4-8.6 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 3 assignments used, quality = 1.00: * HA LEU 69 + HB2 LEU 69 OK 100 100 100 100 2.7-2.8 3.0=100 HA MET 113 - HB2 LEU 69 far 0 97 0 - 9.6-10.4 HA VAL 63 - HB2 LEU 69 far 0 93 0 - 9.9-10.3 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 4 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 6.1-6.2 1998/6691=91, ~9914=53...(8) HB3 GLN 111 + HB2 LEU 69 OK 34 99 40 87 6.7-7.6 11014/10625=80...(3) HB2 MET 59 - HB2 LEU 69 far 0 99 0 - 8.3-10.6 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 3.0-3.0 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 6 assignments used, quality = 1.00: * QD1 LEU 69 + HB2 LEU 69 OK 100 100 100 100 2.4-2.4 3.2=100 QD1 LEU 26 - HB2 LEU 69 far 0 89 0 - 6.6-7.0 QG2 THR 92 - HB2 LEU 69 far 0 78 0 - 6.7-7.2 HB2 LEU 72 - HB2 LEU 69 far 0 100 0 - 7.1-7.5 HB3 LEU 108 - HB2 LEU 69 far 0 96 0 - 7.8-8.2 HG12 ILE 56 - HB2 LEU 69 far 0 99 0 - 9.2-12.2 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 4 assignments used, quality = 1.00: * QD2 LEU 69 + HB2 LEU 69 OK 100 100 100 100 2.2-2.4 3.2=100 QD1 LEU 116 + HB2 LEU 69 OK 93 93 100 100 3.0-3.2 6709/6705=76...(25) QD2 LEU 116 + HB2 LEU 69 OK 70 93 75 100 5.1-5.3 9378/1.8=80...(26) QG2 VAL 53 - HB2 LEU 69 far 0 99 0 - 8.6-9.4 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 3 assignments used, quality = 1.00: * HA LEU 66 + HB3 LEU 69 OK 100 100 100 100 2.9-3.2 1881=100, 8462/3.2=100...(15) HA MET 68 + HB3 LEU 69 OK 78 78 100 100 6.1-6.1 ~8440=65, ~8441=63...(11) HA LEU 72 - HB3 LEU 69 far 0 63 0 - 8.1-8.2 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 3.1-3.1 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 2.9-2.9 3.0=100 HA MET 113 - HB3 LEU 69 far 0 97 0 - 8.3-9.0 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 4 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 4.3-4.8 ~10296=83, ~10228=82...(21) HB VAL 82 - HB3 LEU 69 far 0 99 0 - 9.1-9.5 HB2 ARG 109 - HB3 LEU 69 far 0 99 0 - 9.9-11.0 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 2.4-2.4 3.0=100 HB3 LYS 76 - HB3 LEU 69 far 0 100 0 - 9.9-10.2 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 3.2-3.2 3.2=100 HB2 LEU 72 - HB3 LEU 69 far 0 100 0 - 7.0-7.3 QD1 LEU 26 - HB3 LEU 69 far 0 89 0 - 7.3-7.6 QG2 THR 92 - HB3 LEU 69 far 0 78 0 - 7.4-7.8 HB3 LEU 108 - HB3 LEU 69 far 0 96 0 - 7.6-8.0 HG2 LYS 76 - HB3 LEU 69 far 0 93 0 - 9.4-10.1 HG12 ILE 56 - HB3 LEU 69 far 0 99 0 - 9.9-13.1 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 4 assignments used, quality = 1.00: * QD2 LEU 69 + HB3 LEU 69 OK 100 100 100 100 2.3-2.4 3.2=100 QD1 LEU 116 + HB3 LEU 69 OK 93 93 100 100 1.9-2.2 6709/6706=84...(23) QD2 LEU 116 + HB3 LEU 69 OK 93 93 100 100 4.3-4.5 9375/1881=57...(28) QG2 VAL 53 - HB3 LEU 69 far 0 99 0 - 8.3-9.2 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 2.8-2.8 3.7=100 HA MET 113 - HG LEU 69 far 0 97 0 - 8.0-8.8 HB THR 107 - HG LEU 69 far 0 83 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 2030 from aliabs.peaks (1.38, 1.86, 26.80 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 69 + HG LEU 69 OK 100 100 100 100 3.0-3.0 3.0=100 HG LEU 116 + HG LEU 69 OK 83 83 100 100 5.7-6.4 ~10296=93, ~10228=92...(20) HB VAL 82 - HG LEU 69 far 0 99 0 - 7.3-7.7 HB2 ARG 109 - HG LEU 69 far 0 99 0 - 7.9-9.1 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 2.4-2.4 3.0=100 HB3 GLN 111 - HG LEU 69 far 0 99 0 - 6.7-7.2 QE MET 68 - HG LEU 69 far 0 97 0 - 7.2-7.4 HG13 ILE 83 - HG LEU 69 far 0 73 0 - 8.4-8.9 HB2 MET 59 - HG LEU 69 far 0 99 0 - 9.0-10.6 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 HB3 LEU 108 + HG LEU 69 OK 96 96 100 100 5.4-5.7 ~8473=95, ~3504=94...(19) HB2 LEU 72 + HG LEU 69 OK 93 100 100 93 6.1-6.6 ~9876=66, ~2127=45...(8) QG2 THR 92 + HG LEU 69 OK 37 78 100 47 5.8-6.2 ~2997=23, ~2997=18, 9028/8597=15 HG2 LYS 76 - HG LEU 69 far 0 93 0 - 8.5-9.1 QD1 LEU 26 - HG LEU 69 far 0 89 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 2034 from aliabs.peaks (1.02, 1.86, 26.80 ppm; 5.20 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 93 93 100 100 3.4-3.7 10296/2.1=84...(26) QD2 LEU 116 - HG LEU 69 far 0 93 0 - 6.0-6.3 QG2 THR 110 - HG LEU 69 far 0 73 0 - 9.6-9.9 QG2 VAL 53 - HG LEU 69 far 0 99 0 - 9.7-10.6 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 3.1-3.2 6694=100, 2.9/2037=87...(16) H LEU 69 - QD1 LEU 26 far 0 58 0 - 6.7-7.1 H LEU 42 - QD1 LEU 26 far 0 57 0 - 7.1-8.0 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 7 assignments used, quality = 1.00: * HA LEU 69 + QD1 LEU 69 OK 100 100 100 100 1.9-2.0 2004=77, 11533/9894=47...(19) HA VAL 63 - QD1 LEU 26 far 0 49 0 - 5.9-6.9 HB THR 107 - QD1 LEU 69 far 0 83 0 - 6.7-7.0 HA VAL 63 - QD1 LEU 69 far 0 93 0 - 8.3-8.6 HA MET 113 - QD1 LEU 69 far 0 97 0 - 8.5-9.1 HA LEU 69 - QD1 LEU 26 far 0 58 0 - 8.7-9.1 HA GLU 37 - QD1 LEU 26 far 0 44 0 - 8.7-9.8 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 10 assignments used, quality = 1.00: * HB2 LEU 69 + QD1 LEU 69 OK 100 100 100 100 2.4-2.4 3.2=100 HB3 LEU 39 + QD1 LEU 26 OK 35 56 65 98 3.0-4.1 3.2/8112=31, 3.0/8461=27...(21) HG LEU 116 - QD1 LEU 69 far 0 83 0 - 6.2-6.7 HG LEU 116 - QD1 LEU 26 far 0 41 0 - 6.4-7.0 HB2 LEU 69 - QD1 LEU 26 far 0 58 0 - 6.6-7.0 HB VAL 82 - QD1 LEU 69 far 0 99 0 - 7.0-7.4 HB2 ARG 35 - QD1 LEU 26 far 0 38 0 - 7.3-8.6 HB2 ARG 109 - QD1 LEU 69 far 0 99 0 - 7.5-8.4 HG2 LYS 36 - QD1 LEU 26 far 0 43 0 - 8.5-10.3 HD3 LYS 76 - QD1 LEU 69 far 0 76 0 - 8.5-10.1 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 16 assignments used, quality = 1.00: * HB3 LEU 69 + QD1 LEU 69 OK 100 100 100 100 3.2-3.2 3.2=100 QE MET 68 - QD1 LEU 69 far 0 97 0 - 5.2-5.4 HB3 GLN 111 - QD1 LEU 69 far 0 99 0 - 5.7-6.2 HB2 MET 59 - QD1 LEU 69 far 0 99 0 - 5.8-7.3 HB2 LYS 36 - QD1 LEU 26 far 0 26 0 - 7.1-8.8 HB3 GLN 111 - QD1 LEU 26 far 0 56 0 - 7.2-8.4 HB3 LEU 69 - QD1 LEU 26 far 0 58 0 - 7.3-7.6 HB3 LYS 93 - QD1 LEU 69 far 0 93 0 - 7.6-7.9 HB3 LYS 24 - QD1 LEU 26 far 0 56 0 - 8.0-8.7 HG13 ILE 83 - QD1 LEU 69 far 0 73 0 - 8.1-8.6 HB ILE 101 - QD1 LEU 69 far 0 100 0 - 8.3-8.7 QE MET 68 - QD1 LEU 26 far 0 53 0 - 8.4-8.8 HB2 MET 59 - QD1 LEU 26 far 0 56 0 - 8.5-11.3 HB2 ARG 89 - QD1 LEU 69 far 0 63 0 - 8.9-9.3 HB3 ARG 89 - QD1 LEU 69 far 0 100 0 - 8.9-9.3 HB2 GLN 62 - QD1 LEU 69 far 0 99 0 - 9.1-10.5 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 - 7.1-8.8 HB2 LYS 93 - QD1 LEU 69 far 0 89 0 - 7.6-7.9 HB3 LYS 76 - QD1 LEU 69 far 0 100 0 - 7.9-8.3 HB3 GLU 28 - QD1 LEU 26 far 0 58 0 - 8.3-9.6 HG LEU 69 - QD1 LEU 26 far 0 58 0 - 8.8-9.2 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 9 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 - 4.1-4.3 QG2 VAL 53 - QD1 LEU 26 far 0 55 0 - 4.5-5.4 QD2 LEU 116 - QD1 LEU 26 far 0 49 0 - 5.0-5.5 QD1 LEU 116 - QD1 LEU 26 far 0 49 0 - 5.3-6.0 QD2 LEU 69 - QD1 LEU 26 far 0 58 0 - 6.0-6.5 QD2 LEU 116 - QD1 LEU 69 far 0 93 0 - 6.1-6.3 QG2 THR 110 - QD1 LEU 69 far 0 73 0 - 8.5-8.9 QG2 VAL 53 - QD1 LEU 69 far 0 99 0 - 8.8-9.5 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 4.0-4.1 6694/2.1=94, 5.0=83...(15) 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 5 assignments used, quality = 1.00: * HA LEU 69 + QD2 LEU 69 OK 100 100 100 100 3.8-3.8 3.9=100 HA MET 113 - QD2 LEU 69 far 0 97 0 - 6.4-6.9 HB THR 107 - QD2 LEU 69 far 0 83 0 - 6.4-6.9 HA VAL 63 - QD2 LEU 69 far 0 93 0 - 7.9-8.2 HA LYS 114 - QD2 LEU 69 far 0 99 0 - 8.1-8.4 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 5 assignments used, quality = 1.00: * HB2 LEU 69 + QD2 LEU 69 OK 100 100 100 100 2.2-2.4 3.2=100 HG LEU 116 + QD2 LEU 69 OK 24 83 30 99 3.8-4.4 ~10296=36, ~10228=35...(26) HB2 ARG 109 - QD2 LEU 69 far 0 99 0 - 6.8-7.4 HB VAL 82 - QD2 LEU 69 far 0 99 0 - 7.6-8.0 HB3 LEU 39 - QD2 LEU 69 far 0 99 0 - 9.4-10.1 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 7 assignments used, quality = 1.00: * HB3 LEU 69 + QD2 LEU 69 OK 100 100 100 100 2.3-2.4 3.2=100 HB3 GLN 111 + QD2 LEU 69 OK 39 99 50 79 3.8-4.3 11014/8478=45...(6) HB2 MET 59 - QD2 LEU 69 far 0 99 0 - 6.0-7.6 QE MET 68 - QD2 LEU 69 far 0 97 0 - 6.9-7.0 HG13 ILE 83 - QD2 LEU 69 far 0 73 0 - 7.9-8.4 HB ILE 101 - QD2 LEU 69 far 0 100 0 - 9.2-9.9 HB2 GLN 62 - QD2 LEU 69 far 0 99 0 - 9.9-11.2 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 - 9.2-9.6 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 far 0 96 0 - 4.5-4.8 QG2 THR 92 - QD2 LEU 69 far 0 78 0 - 4.8-5.4 QD1 LEU 26 - QD2 LEU 69 far 0 89 0 - 6.0-6.5 HB2 LEU 72 - QD2 LEU 69 far 0 100 0 - 7.0-7.4 HG12 ILE 56 - QD2 LEU 69 far 0 99 0 - 7.5-10.0 HG13 ILE 56 - QD2 LEU 69 far 0 83 0 - 8.1-9.6 HG2 LYS 76 - QD2 LEU 69 far 0 93 0 - 9.1-9.6 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 6.3-6.7 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): 2 out of 3 assignments used, quality = 1.00: * HB3 TYR 70 + HA TYR 70 OK 100 100 100 100 2.4-2.7 3.0=100 HB3 GLU 120 + HA TYR 70 OK 36 100 60 61 4.6-6.9 4606/3.1=20...(9) HE2 LYS 76 - HA TYR 70 far 0 63 0 - 9.8-11.8 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 2 assignments used, quality = 1.00: * HB VAL 73 + HA TYR 70 OK 100 100 100 100 2.3-2.6 6765/6754=95...(11) HB2 GLU 75 - HA TYR 70 far 0 98 0 - 7.6-7.7 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 2.3-3.5 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 - 8.6-10.7 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 5 100 5 - 5.3-8.4 HB3 CYS 121 - HB2 TYR 70 far 0 85 0 - 9.5-13.5 Violated in 0 structures by 0.00 A. Peak 2066 from aliabs.peaks (7.08, 3.15, 38.83 ppm; 5.51 A): 2 out of 3 assignments used, quality = 1.00: * QD TYR 70 + HB2 TYR 70 OK 100 100 100 100 2.3-2.5 2.6=100 H MET 68 + HB2 TYR 70 OK 62 85 90 81 5.5-7.7 6678/6711=59...(3) QE PHE 67 - HB2 TYR 70 far 0 73 0 - 5.9-7.7 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 2.2-2.8 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 2.4-2.7 3.0=100 HA ILE 56 - HB2 ASN 54 far 0 59 0 - 7.3-8.7 HB THR 51 - HB2 ASN 54 far 0 52 0 - 8.5-12.1 HA ASP 65 - HB3 TYR 70 far 0 89 0 - 8.7-9.5 HA THR 18 - HB2 ASN 54 far 0 29 0 - 9.7-19.7 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 2 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 - 8.1-9.0 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 3.5-4.0 4.4=100 H GLY 78 - HB3 TYR 70 far 0 83 0 - 9.3-9.9 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 2.8-2.8 2.9=100 H GLY 78 - HA VAL 82 far 0 41 0 - 5.9-6.2 H GLY 78 - HA VAL 71 far 0 83 0 - 8.1-8.2 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 4 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 - 6.3-7.2 HB2 MET 68 - HA VAL 71 far 0 99 0 - 7.1-7.3 HG2 ARG 89 - HA VAL 82 far 0 58 0 - 8.0-11.2 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 2.3-2.4 2093=100, 2.1/2081=62...(20) 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 2.4-2.4 2099=97, 2.1/2093=70...(21) QD1 LEU 132 - HA VAL 82 far 0 55 0 - 7.6-7.7 QD1 LEU 66 - HA VAL 71 far 0 99 0 - 9.1-9.4 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 1 assignment used, quality = 1.00: * H LEU 72 + HA VAL 71 OK 100 100 100 100 3.6-3.6 3.6=100 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 3.9-4.0 6772=100, 8610/8503=94...(16) H THR 74 - HA VAL 82 far 0 58 0 - 8.5-8.8 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 4 assignments used, quality = 1.00: * HB THR 74 + HA VAL 71 OK 100 100 100 100 4.8-5.0 2190=100, 2.1/8496=100...(8) HA ILE 91 - HA VAL 71 far 0 100 0 - 8.2-8.8 HA ILE 91 - HA VAL 82 far 0 58 0 - 8.3-8.8 HA ILE 136 - HA VAL 82 far 0 55 0 - 9.9-10.2 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 5 assignments used, quality = 1.00: * HA MET 68 + HB VAL 71 OK 100 100 100 100 2.4-2.5 8506/2.1=95, 8438/2.1=84...(9) HA LEU 72 + HB VAL 71 OK 99 99 100 100 4.3-4.4 2.9/6741=80...(14) HA LEU 66 - HB VAL 71 far 0 78 0 - 7.9-8.2 HA LEU 66 - HB2 PRO 57 far 0 70 0 - 8.0-8.7 HA ALA 104 - HB2 PRO 57 far 0 85 0 - 8.0-8.8 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 2.5-2.6 3.8=100 H GLY 78 - HB VAL 71 far 0 83 0 - 9.9-10.1 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 HB3 PHE 67 - HB VAL 71 far 0 63 0 - 6.0-6.2 HB2 ASP 30 - HB VAL 71 far 0 99 0 - 6.9-8.8 HB2 TYR 115 - HB2 PRO 57 far 0 53 0 - 8.0-9.2 HB2 PHE 106 - HB2 ARG 145 far 0 29 0 - 8.2-22.2 HB2 HIS 14 - HB2 PRO 57 far 0 94 0 - 9.5-15.0 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 far 0 92 0 - 5.4-6.2 QG2 ILE 58 - HB2 PRO 57 far 0 63 0 - 6.1-6.2 QD1 LEU 66 - HB VAL 71 far 0 99 0 - 8.5-8.7 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 2.3-2.4 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 2.0-2.2 6730=100, 6729/2.1=58...(26) H GLY 78 - QG2 VAL 71 far 0 83 0 - 9.1-9.2 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 2.3-2.4 2080=91, 2081/2.1=57...(20) HB3 PHE 67 - QG2 VAL 71 far 0 63 0 - 4.2-4.7 HB2 ASP 30 - QG2 VAL 71 far 0 99 0 - 5.2-6.8 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 5 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 - 4.7-5.0 HG2 ARG 124 - QG2 VAL 71 far 0 97 0 - 7.1-7.7 HB2 LEU 95 - QG2 VAL 71 far 0 100 0 - 7.8-8.1 HB3 LEU 26 - QG2 VAL 71 far 0 85 0 - 8.8-9.7 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 2.0-2.1 2.1=100 QD1 LEU 66 - QG2 VAL 71 far 0 99 0 - 7.1-7.3 Violated in 0 structures by 0.00 A. Peak 2097 from aliabs.peaks (8.60, 0.25, 22.30 ppm; 3.84 A increased from 3.61 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 72 + QG2 VAL 71 OK 100 100 100 100 3.7-3.8 6742=93, 2103/2.1=78...(29) H ASP 40 - QG2 VAL 71 far 0 81 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 2098 from aliabs.peaks (8.32, 0.59, 20.28 ppm; 3.83 A increased from 3.61 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 71 + QG1 VAL 71 OK 100 100 100 100 3.8-3.8 6731=100, 2092/2.1=92...(25) H GLY 78 - QG1 VAL 71 far 0 83 0 - 8.1-8.3 Violated in 0 structures by 0.00 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 2.4-2.4 3.2=100 HB2 ASP 30 - QG1 VAL 71 far 0 99 0 - 6.1-7.6 HB3 PHE 67 - QG1 VAL 71 far 0 63 0 - 6.4-6.7 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 4 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 - 5.1-5.2 HG2 ARG 124 - QG1 VAL 71 far 0 97 0 - 7.4-8.0 HB2 LEU 95 - QG1 VAL 71 far 0 100 0 - 8.4-8.7 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 2.0-2.1 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 3.0-3.3 6743=100, 6741/2.1=75...(27) 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 2.8-2.9 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 2.7-2.7 3.0=100 HG2 LYS 76 + HA LEU 72 OK 76 90 100 84 3.9-4.1 8658/8990=39...(9) QD1 LEU 69 - HA LEU 72 far 0 100 0 - 6.6-6.8 QG2 THR 92 - HA LEU 72 far 0 73 0 - 9.1-9.3 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 3.6-3.7 3.7=100 HB3 MET 68 - HA LEU 72 far 0 93 0 - 7.6-8.0 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 3.6-3.7 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 - 8.2-8.6 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 2.6-2.7 2142=100, 2141/2.9=53...(22) QD1 LEU 72 + HA LEU 72 OK 81 81 100 100 1.9-2.0 2.1/2142=76, 3.8=62...(28) QG2 VAL 73 - HA LEU 72 far 0 87 0 - 5.2-5.3 QD2 LEU 95 - HA LEU 72 far 0 99 0 - 5.6-6.0 QG2 THR 74 - HA LEU 72 far 0 98 0 - 5.9-6.0 QD2 LEU 126 - HA LEU 72 far 0 90 0 - 7.7-8.9 QD1 LEU 108 - HA LEU 72 far 0 68 0 - 8.9-9.1 QD1 LEU 79 - HA LEU 72 far 0 99 0 - 8.9-9.3 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 1.9-2.0 2.1/2142=76, 2150=63...(29) QD2 LEU 72 + HA LEU 72 OK 80 81 100 100 2.6-2.7 2142=72, 6749/2.9=45...(22) QG2 VAL 73 - HA LEU 72 far 0 100 0 - 5.2-5.3 QD2 LEU 95 - HA LEU 72 far 0 65 0 - 5.6-6.0 QD2 LEU 108 - HA LEU 72 far 0 97 0 - 8.5-9.0 QD1 LEU 108 - HA LEU 72 far 0 100 0 - 8.9-9.1 QD1 LEU 79 - HA LEU 72 far 0 60 0 - 8.9-9.3 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 3.6-3.6 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 3.2-3.4 6787=100, 6795/2113=99...(14) 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 2 assignments used, quality = 1.00: * HB2 GLU 75 + HA LEU 72 OK 100 100 100 100 2.7-2.9 1.8/2216=76...(15) HB VAL 73 - HA LEU 72 far 0 98 0 - 5.7-5.7 Violated in 0 structures by 0.00 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 4.1-4.2 2216=100, 1.8/2113=78...(16) HB3 GLU 90 - HA LEU 72 far 0 68 0 - 6.1-7.7 Violated in 0 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 3.4-3.5 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 2.7-2.7 3.0=100 HA MET 68 - HB2 LEU 72 far 0 99 0 - 6.3-6.6 HA LEU 66 - HB2 LEU 72 far 0 63 0 - 9.3-9.8 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 2.4-2.4 3.0=100 HB3 MET 68 - HB2 LEU 72 far 0 93 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 2120 from aliabs.peaks (1.78, 1.18, 42.88 ppm; 5.59 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 72 + HB2 LEU 72 OK 100 100 100 100 2.4-2.4 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 far 0 71 0 - 6.3-6.6 Violated in 0 structures by 0.00 A. Peak 2121 from aliabs.peaks (0.79, 1.18, 42.88 ppm; 4.17 A): 3 out of 8 assignments used, quality = 1.00: * QD2 LEU 72 + HB2 LEU 72 OK 100 100 100 100 3.2-3.2 3.2=100 QG2 VAL 73 + HB2 LEU 72 OK 85 87 100 98 3.7-3.9 6762/6759=63...(14) QD1 LEU 72 + HB2 LEU 72 OK 81 81 100 100 2.4-2.4 3.1=100 QD2 LEU 95 - HB2 LEU 72 poor 17 99 30 56 4.3-4.6 2130/1.8=18...(8) QD1 LEU 108 - HB2 LEU 72 far 0 68 0 - 6.6-6.9 QG2 THR 74 - HB2 LEU 72 far 0 98 0 - 6.7-6.9 QD1 LEU 79 - HB2 LEU 72 far 0 99 0 - 7.8-8.0 QD2 LEU 126 - HB2 LEU 72 far 0 90 0 - 8.8-10.1 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 2.4-2.4 3.1=100 QG2 VAL 73 + HB2 LEU 72 OK 99 100 100 99 3.7-3.9 2179/6759=70...(14) QD2 LEU 72 + HB2 LEU 72 OK 81 81 100 100 3.2-3.2 3.2=100 QD2 LEU 95 - HB2 LEU 72 poor 20 65 30 - 4.3-4.6 QD2 LEU 108 - HB2 LEU 72 far 0 97 0 - 6.4-6.9 QD1 LEU 108 - HB2 LEU 72 far 0 100 0 - 6.6-6.9 QD1 LEU 79 - HB2 LEU 72 far 0 60 0 - 7.8-8.0 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 4.6-4.9 9874/3.4=97...(14) HA LEU 66 - HB3 LEU 72 far 0 63 0 - 7.9-8.2 Violated in 0 structures by 0.00 A. Peak 2127 from aliabs.peaks (1.18, 1.81, 42.88 ppm; 4.83 A): 2 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 100 100 100 100 4.2-4.4 2037/2009=80...(14) HG2 LYS 76 - HB3 LEU 72 far 5 90 5 - 5.1-5.6 QG2 THR 92 - HB3 LEU 72 far 0 73 0 - 7.0-7.2 HB3 LEU 108 - HB3 LEU 72 far 0 97 0 - 9.1-9.4 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 2.2-2.3 3.2=100 QG2 VAL 73 + HB3 LEU 72 OK 85 87 100 98 3.9-4.0 8977/8534=51...(15) QD1 LEU 72 + HB3 LEU 72 OK 81 81 100 100 3.2-3.2 3.1=100 QD2 LEU 95 + HB3 LEU 72 OK 78 99 100 78 3.3-3.6 8733/2009=47...(13) QG2 THR 74 - HB3 LEU 72 far 0 98 0 - 6.4-6.6 QD1 LEU 108 - HB3 LEU 72 far 0 68 0 - 6.9-7.1 QD1 LEU 79 - HB3 LEU 72 far 0 99 0 - 7.9-8.3 QD2 LEU 126 - HB3 LEU 72 far 0 90 0 - 9.1-10.5 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 3.2-3.2 3.1=100 QG2 VAL 73 + HB3 LEU 72 OK 99 100 100 99 3.9-4.0 2179/6760=56...(15) QD2 LEU 72 + HB3 LEU 72 OK 81 81 100 100 2.2-2.3 3.2=100 QD2 LEU 95 + HB3 LEU 72 OK 41 65 100 63 3.3-3.6 8468/2009=24...(14) QD2 LEU 108 - HB3 LEU 72 far 0 97 0 - 6.2-6.6 QD1 LEU 108 - HB3 LEU 72 far 0 100 0 - 6.9-7.1 QD1 LEU 79 - HB3 LEU 72 far 0 60 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 2134 from aliabs.peaks (3.87, 1.78, 27.00 ppm; 6.80 A): 3 out of 6 assignments used, quality = 1.00: * HA LEU 72 + HG LEU 72 OK 100 100 100 100 3.6-3.7 3.7=100 HA MET 68 + HG LEU 72 OK 98 99 100 99 5.8-5.9 9874/5.3=80, 2126/3.0=49...(9) HA LYS 36 + HG LEU 39 OK 58 58 100 100 3.9-4.4 8104/2.1=99...(17) HA LEU 66 - HG LEU 39 far 0 31 0 - 7.3-7.7 HA MET 68 - HG LEU 39 far 0 58 0 - 8.2-8.8 HA LEU 66 - HG LEU 72 far 0 63 0 - 9.8-10.1 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 2.4-2.4 3.0=100 QD1 LEU 69 + HG LEU 72 OK 100 100 100 100 5.2-5.6 9884/2140=79...(14) HG2 LYS 76 + HG LEU 72 OK 62 90 100 69 5.4-5.7 2106/3.7=43...(4) QD1 LEU 26 + HG LEU 39 OK 50 50 100 100 3.8-4.9 ~8121=98, ~10574=97...(23) QG2 THR 92 + HG LEU 72 OK 35 73 100 47 6.8-7.0 9029/8981=23, ~11547=14...(5) HG12 ILE 56 - HG LEU 39 far 0 59 0 - 8.7-11.6 HG13 ILE 56 - HG LEU 39 far 0 46 0 - 9.5-10.9 QD1 LEU 69 - HG LEU 39 far 0 60 0 - 9.7-10.2 HB3 LEU 108 - HG LEU 72 far 0 97 0 - 9.9-10.3 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): 3 out of 8 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 QD2 LEU 95 + HG LEU 72 OK 53 99 100 53 3.6-4.0 2130/3.0=18...(7) QG2 VAL 73 - HG LEU 72 far 0 87 0 - 5.5-5.7 QD1 LEU 108 - HG LEU 72 far 0 68 0 - 7.0-7.3 QG2 THR 74 - HG LEU 72 far 0 98 0 - 8.3-8.4 QD2 LEU 95 - HG LEU 39 far 0 58 0 - 9.0-9.5 QD1 LEU 79 - HG LEU 72 far 0 99 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 2139 from aliabs.peaks (0.77, 1.78, 27.00 ppm; 6.80 A): 5 out of 8 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 5.5-5.7 2179/2140=94...(13) 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 38 65 100 59 3.6-4.0 8970/8972=18...(8) QD2 LEU 108 + HG LEU 72 OK 26 97 85 32 6.7-7.2 3504/2135=20...(4) QD1 LEU 108 - HG LEU 72 far 10 100 10 - 7.0-7.3 QD2 LEU 95 - HG LEU 39 far 0 32 0 - 9.0-9.5 QD1 LEU 79 - HG LEU 72 far 0 60 0 - 9.5-9.8 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 2.2-2.5 2141=100, 2.9/2142=73...(33) H LEU 72 - QD2 LEU 95 far 0 58 0 - 4.3-4.5 H LEU 72 - QG2 THR 74 far 0 94 0 - 5.2-5.4 H LEU 72 - QD1 LEU 79 far 0 75 0 - 8.2-8.6 H LEU 72 - QD2 LEU 126 far 0 66 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 2142 from aliabs.peaks (3.87, 0.79, 22.25 ppm; 3.02 A): 2 out of 23 assignments used, quality = 1.00: * HA LEU 72 + QD2 LEU 72 OK 100 100 100 100 2.6-2.7 2142=100, 2.9/2141=46...(22) HA MET 68 + QD2 LEU 72 OK 86 99 90 96 3.1-3.3 1992/8424=53...(13) HB2 SER 127 - QG1 VAL 80 poor 16 31 50 - 3.1-4.1 HA MET 68 - QD2 LEU 95 far 0 56 0 - 3.7-3.8 HA LEU 66 - QD2 LEU 95 far 0 29 0 - 4.6-5.1 HA LEU 72 - QD2 LEU 95 far 0 58 0 - 5.6-6.0 HB2 SER 127 - QD2 LEU 126 far 0 45 0 - 5.7-6.3 HA GLN 133 - QG1 VAL 80 far 0 29 0 - 5.7-6.1 HA LEU 72 - QG2 THR 74 far 0 94 0 - 5.9-6.0 HB2 SER 127 - QD1 LEU 79 far 0 52 0 - 6.7-8.0 HB2 SER 127 - QG2 THR 74 far 0 68 0 - 7.0-8.5 HA MET 68 - QG2 THR 74 far 0 92 0 - 7.3-7.5 HA LEU 66 - QD2 LEU 72 far 0 63 0 - 7.6-7.9 HA GLN 133 - QD1 LEU 79 far 0 48 0 - 7.7-8.2 HA LEU 72 - QD2 LEU 126 far 0 66 0 - 7.7-8.9 HD2 PRO 118 - QD1 LEU 79 far 0 69 0 - 7.9-8.2 HA LEU 66 - QD1 LEU 79 far 0 40 0 - 8.1-8.7 HA LEU 66 - QG2 THR 74 far 0 54 0 - 8.2-8.6 HD3 PRO 98 - QD2 LEU 95 far 0 28 0 - 8.6-8.9 HD2 PRO 118 - QG2 THR 74 far 0 88 0 - 8.8-9.1 HA LEU 72 - QD1 LEU 79 far 0 75 0 - 8.9-9.3 HA ALA 104 - QD2 LEU 95 far 0 41 0 - 9.0-9.7 HA ALA 104 - QD1 LEU 79 far 0 55 0 - 9.6-10.0 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 24 assignments used, quality = 1.00: * HB2 LEU 72 + QD2 LEU 72 OK 100 100 100 100 3.2-3.2 3.2=87, 3.0/2142=52...(31) QD1 LEU 69 + QD2 LEU 95 OK 57 58 100 99 1.9-2.4 2143=51, 6694/8466=34...(35) HB2 LEU 72 - QD2 LEU 95 far 0 58 0 - 4.3-4.6 QG2 THR 92 - QD2 LEU 95 far 0 35 0 - 4.5-4.8 QD1 LEU 69 - QD2 LEU 72 far 0 100 0 - 4.7-5.0 HB3 LEU 108 - QD1 LEU 79 far 0 70 0 - 5.0-5.5 QD1 LEU 69 - QD1 LEU 79 far 0 75 0 - 5.5-5.8 HG2 LYS 76 - QD2 LEU 72 far 0 90 0 - 5.5-5.7 HG2 LYS 76 - QG2 THR 74 far 0 80 0 - 6.5-7.0 HB2 LEU 72 - QG2 THR 74 far 0 94 0 - 6.7-6.9 QG2 THR 92 - QD2 LEU 72 far 0 73 0 - 6.8-7.1 QD1 LEU 69 - QG2 THR 74 far 0 94 0 - 7.0-7.2 HB3 LEU 108 - QD2 LEU 95 far 0 53 0 - 7.1-7.7 HG2 LYS 76 - QD2 LEU 126 far 0 54 0 - 7.1-8.1 QD1 LEU 26 - QD2 LEU 95 far 0 48 0 - 7.1-7.4 QG2 THR 92 - QD1 LEU 79 far 0 48 0 - 7.4-7.7 HG2 LYS 76 - QD2 LEU 95 far 0 47 0 - 7.5-8.0 HG2 LYS 76 - QD1 LEU 79 far 0 62 0 - 7.7-8.3 HB2 LEU 72 - QD1 LEU 79 far 0 75 0 - 7.8-8.0 HB2 LEU 72 - QD2 LEU 126 far 0 66 0 - 8.8-10.1 QD1 LEU 26 - QD2 LEU 72 far 0 92 0 - 9.3-9.8 HB3 LEU 108 - QD2 LEU 72 far 0 97 0 - 9.6-9.9 HG12 ILE 56 - QD2 LEU 95 far 0 57 0 - 9.8-12.1 QD1 LEU 69 - QD2 LEU 126 far 0 66 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 2144 from aliabs.peaks (1.81, 0.79, 22.25 ppm; 3.26 A): 6 out of 24 assignments used, quality = 1.00: * HB3 LEU 72 + QD2 LEU 72 OK 100 100 100 100 2.2-2.3 3.2=100 HG LEU 72 + QD2 LEU 72 OK 71 71 100 100 2.1-2.1 2.1=100 HB2 ARG 124 + QG2 THR 74 OK 68 93 85 86 3.3-3.9 9481=51, 4208/11070=27...(9) HB3 MET 68 + QD2 LEU 95 OK 49 49 100 99 1.9-2.0 2.9/8427=49, 8429=45...(16) HB VAL 80 + QG1 VAL 80 OK 34 34 100 100 2.1-2.1 2.1=100 HB3 LEU 72 + QD2 LEU 95 OK 29 58 90 55 3.3-3.6 2009/8468=22, 2130=13...(11) HG LEU 72 - QD2 LEU 95 far 0 34 0 - 3.6-4.0 HB3 MET 68 - QD2 LEU 72 far 0 93 0 - 4.1-4.4 HB2 ARG 124 - QD2 LEU 126 far 0 66 0 - 4.5-5.3 HB VAL 80 - QD1 LEU 79 far 0 55 0 - 6.0-6.3 HB3 LEU 72 - QG2 THR 74 far 0 94 0 - 6.4-6.6 HB VAL 80 - QD2 LEU 126 far 0 48 0 - 6.7-7.1 HB3 LEU 72 - QD1 LEU 79 far 0 75 0 - 7.9-8.3 HB VAL 80 - QG2 THR 74 far 0 73 0 - 8.1-8.4 HD3 LYS 86 - QG1 VAL 80 far 0 45 0 - 8.2-9.3 HG LEU 72 - QG2 THR 74 far 0 61 0 - 8.3-8.4 HD3 LYS 86 - QD1 LEU 79 far 0 72 0 - 8.4-9.9 HG2 PRO 57 - QD2 LEU 95 far 0 54 0 - 8.7-9.4 HB2 ARG 124 - QD1 LEU 79 far 0 75 0 - 8.9-9.4 HG2 PRO 57 - QD1 LEU 79 far 0 71 0 - 9.0-9.5 HB3 MET 68 - QG2 THR 74 far 0 84 0 - 9.0-9.2 HB3 LEU 72 - QD2 LEU 126 far 0 66 0 - 9.1-10.5 HG LEU 72 - QD1 LEU 79 far 0 46 0 - 9.5-9.8 HD3 LYS 34 - QG2 THR 74 far 0 91 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 2145 from aliabs.peaks (1.78, 0.79, 22.25 ppm; 2.78 A): 3 out of 28 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 2.2-2.3 3.2=66, 3.0/2142=43...(28) HG LEU 95 + QD2 LEU 95 OK 34 34 100 100 2.1-2.1 2.1=100 HB2 ARG 124 - QG2 THR 74 far 0 54 0 - 3.3-3.9 HB3 LEU 72 - QD2 LEU 95 far 0 34 0 - 3.3-3.6 HG LEU 72 - QD2 LEU 95 far 0 58 0 - 3.6-4.0 HB ILE 83 - QG1 VAL 80 far 0 42 0 - 3.6-3.8 HB ILE 83 - QD1 LEU 79 far 0 66 0 - 4.4-4.8 HB2 ARG 124 - QD2 LEU 126 far 0 34 0 - 4.5-5.3 HG LEU 95 - QD2 LEU 72 far 0 71 0 - 4.9-5.3 HB3 LEU 72 - QG2 THR 74 far 0 61 0 - 6.4-6.6 HG LEU 66 - QD2 LEU 95 far 0 37 0 - 6.6-8.1 HB3 MET 59 - QD2 LEU 95 far 0 56 0 - 7.0-8.6 HB3 LEU 72 - QD1 LEU 79 far 0 46 0 - 7.9-8.3 HD3 LYS 86 - QG1 VAL 80 far 0 37 0 - 8.2-9.3 HG LEU 72 - QG2 THR 74 far 0 94 0 - 8.3-8.4 HD3 LYS 86 - QD1 LEU 79 far 0 61 0 - 8.4-9.9 HB3 ARG 35 - QD2 LEU 95 far 0 47 0 - 8.7-10.8 HG2 PRO 57 - QD2 LEU 95 far 0 47 0 - 8.7-9.4 HB3 ARG 35 - QD2 LEU 72 far 0 90 0 - 8.7-11.3 HB2 ARG 124 - QD1 LEU 79 far 0 40 0 - 8.9-9.4 HG2 PRO 57 - QD1 LEU 79 far 0 62 0 - 9.0-9.5 HG LEU 39 - QD2 LEU 95 far 0 52 0 - 9.0-9.5 HB3 LEU 72 - QD2 LEU 126 far 0 39 0 - 9.1-10.5 HG LEU 72 - QD1 LEU 79 far 0 75 0 - 9.5-9.8 HG LEU 66 - QD1 LEU 79 far 0 50 0 - 9.7-10.3 HG LEU 95 - QD1 LEU 79 far 0 46 0 - 9.8-10.2 HD3 LYS 34 - QG2 THR 74 far 0 79 0 - 9.9-11.6 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; 4.36 A increased from 3.87 A): 2 out of 5 assignments used, quality = 1.00: * H VAL 73 + QD2 LEU 72 OK 100 100 100 100 4.2-4.3 2148=92, 3.0/2141=81...(21) H VAL 73 + QG2 THR 74 OK 94 94 100 100 4.5-4.7 3.2/6782=79, 8572/3.0=61...(14) H VAL 73 - QD2 LEU 95 far 0 58 0 - 5.0-5.3 H VAL 73 - QD1 LEU 79 far 0 75 0 - 6.1-6.5 H VAL 73 - QD2 LEU 126 far 0 66 0 - 7.3-8.7 Violated in 0 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 3.8-3.9 2141/2.1=86, 6747/3.1=69...(34) H LEU 72 - QD1 LEU 108 far 0 98 0 - 8.4-8.7 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 8 assignments used, quality = 1.00: * HA LEU 72 + QD1 LEU 72 OK 100 100 100 100 1.9-2.0 3.8=90, 2142/2.1=88...(29) HA ALA 104 + QD1 LEU 108 OK 55 79 70 99 3.5-4.2 2.1/9196=80, ~9201=38...(14) HA MET 68 - QD1 LEU 72 far 0 99 0 - 5.7-5.9 HD3 PRO 98 - QD1 LEU 108 far 0 57 0 - 8.2-8.7 HA LEU 66 - QD1 LEU 108 far 0 59 0 - 8.3-8.6 HA LEU 72 - QD1 LEU 108 far 0 98 0 - 8.9-9.1 HA MET 68 - QD1 LEU 108 far 0 97 0 - 9.7-9.9 HA LEU 66 - QD1 LEU 72 far 0 63 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 2151 from aliabs.peaks (1.18, 0.77, 26.47 ppm; 3.11 A): 4 out of 10 assignments used, quality = 1.00: * HB2 LEU 72 + QD1 LEU 72 OK 100 100 100 100 2.4-2.4 3.1=97, 2143/2.1=41...(33) HB3 LEU 108 + QD1 LEU 108 OK 94 94 100 100 2.0-2.0 3.2=94, 1.8/3511=76...(17) QG2 THR 92 + QD1 LEU 108 OK 68 70 100 98 1.7-1.8 9197/9196=44, 9028=38...(19) HG2 LYS 76 + QD1 LEU 72 OK 26 90 40 73 3.2-3.6 8658/8541=28...(11) QD1 LEU 69 - QD1 LEU 108 far 10 98 10 - 3.3-3.7 QD1 LEU 69 - QD1 LEU 72 far 0 100 0 - 5.9-6.1 HB2 LEU 72 - QD1 LEU 108 far 0 98 0 - 6.6-6.9 QG2 THR 92 - QD1 LEU 72 far 0 73 0 - 7.1-7.3 HG2 LYS 76 - QD1 LEU 108 far 0 87 0 - 8.0-8.5 HB3 LEU 108 - QD1 LEU 72 far 0 97 0 - 9.6-10.0 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 8 assignments used, quality = 1.00: * HB3 LEU 72 + QD1 LEU 72 OK 100 100 100 100 3.2-3.2 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 0 93 0 - 6.7-6.9 HB3 LEU 72 - QD1 LEU 108 far 0 98 0 - 6.9-7.1 HG LEU 72 - QD1 LEU 108 far 0 67 0 - 7.0-7.3 HD3 LYS 86 - QD1 LEU 108 far 0 96 0 - 8.1-10.0 HB3 MET 68 - QD1 LEU 108 far 0 90 0 - 8.2-8.5 HG2 PRO 57 - QD1 LEU 108 far 0 95 0 - 8.5-9.0 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 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 71 71 100 100 3.2-3.2 3.1=100 HG LEU 95 - QD1 LEU 108 far 0 67 0 - 5.3-5.5 HB3 MET 59 - QD1 LEU 108 far 0 97 0 - 6.2-6.7 HG LEU 95 - QD1 LEU 72 far 0 71 0 - 6.2-6.6 HB3 LEU 72 - QD1 LEU 108 far 0 67 0 - 6.9-7.1 HG LEU 72 - QD1 LEU 108 far 0 98 0 - 7.0-7.3 HD3 LYS 86 - QD1 LEU 108 far 0 85 0 - 8.1-10.0 HB ILE 83 - QD1 LEU 108 far 0 91 0 - 8.4-9.2 HG2 PRO 57 - QD1 LEU 108 far 0 87 0 - 8.5-9.0 HG LEU 66 - QD1 LEU 108 far 0 72 0 - 9.7-11.0 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 4.4-4.5 6759/3.1=86, 2148/2.1=84...(22) H VAL 73 - QD1 LEU 108 far 0 98 0 - 7.1-7.3 Violated in 0 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 2.7-2.8 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): 1 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 far 0 98 0 - 6.1-6.2 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 2.5-2.5 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 8 assignments used, quality = 1.00: * QG2 VAL 73 + HA VAL 73 OK 100 100 100 100 2.1-2.3 3.2=100 QG2 THR 74 - HA VAL 73 far 0 65 0 - 4.9-5.0 QD1 LEU 72 - HA VAL 73 far 0 100 0 - 5.0-5.2 QD1 LEU 79 - HA VAL 73 far 0 68 0 - 5.0-5.4 QD2 LEU 72 - HA VAL 73 far 0 87 0 - 6.0-6.0 QD2 LEU 95 - HA VAL 73 far 0 73 0 - 6.6-7.0 QD1 LEU 108 - HA VAL 73 far 0 99 0 - 6.8-7.0 QD2 LEU 108 - HA VAL 73 far 0 93 0 - 6.9-7.4 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 3.5-3.5 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): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 76 + HA VAL 73 OK 100 100 100 100 4.5-4.8 2249=100, 1.8/2165=100...(12) HG LEU 126 - HA VAL 73 far 0 95 0 - 9.3-9.8 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 3.0-3.2 1.8/2164=100...(14) HG LEU 69 + HA VAL 73 OK 100 100 100 100 5.7-6.0 8597/2161=99, ~8595=85...(16) HB3 LEU 126 - HA VAL 73 far 0 100 0 - 8.6-9.1 HB3 LYS 85 - HA VAL 73 far 0 99 0 - 9.6-10.7 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 2.3-2.6 2060=100, 6754/6765=98...(11) HA ILE 56 + HB VAL 53 OK 26 74 35 100 6.7-7.6 11305/2.1=100 HA3 GLY 77 - HB VAL 73 far 0 73 0 - 8.7-8.9 HB THR 51 - HB VAL 53 far 0 65 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 2168 from aliabs.peaks (3.20, 2.12, 30.80 ppm; 6.80 A): 3 out of 7 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 4.7-6.4 3.3/10489=97, ~10707=94...(28) HA LEU 39 + HB VAL 53 OK 28 74 45 83 6.5-8.0 11063/2.1=82 HD2 ARG 55 - HB VAL 53 far 4 74 5 - 7.1-11.8 HD3 ARG 55 - HB VAL 53 far 4 73 5 - 6.5-11.8 HD3 ARG 124 - HB VAL 73 far 0 78 0 - 9.4-10.5 HB3 TYR 117 - HB VAL 73 far 0 92 0 - 9.6-10.1 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 8 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 3.3-3.5 6779/6777=77...(13) QD1 LEU 79 + HB VAL 73 OK 64 68 95 99 4.5-5.0 ~8739=51, ~8591=45...(13) QD2 LEU 72 - HB VAL 73 far 0 87 0 - 6.1-6.2 QD2 LEU 95 - HB VAL 73 far 0 73 0 - 6.2-6.7 QD1 LEU 72 - HB VAL 73 far 0 100 0 - 6.3-6.4 QD2 LEU 108 - HB VAL 73 far 0 93 0 - 6.9-7.3 QD1 LEU 108 - HB VAL 73 far 0 99 0 - 7.5-7.7 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 3.7-3.7 6766=91, 2179/2.1=86...(25) 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 2.5-2.5 3.2=100 HB3 TYR 117 - QG1 VAL 73 far 0 92 0 - 7.2-7.7 HD3 ARG 124 - QG1 VAL 73 far 0 78 0 - 7.3-8.5 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 2 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 - 6.6-6.7 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 QD1 LEU 79 + QG1 VAL 73 OK 58 68 100 85 2.4-2.9 3.1/8591=24, 4.0/8715=23...(16) QG2 THR 74 + QG1 VAL 73 OK 55 65 100 84 2.7-2.8 6779/6778=26, 9948=23...(14) QD1 LEU 72 - QG1 VAL 73 far 0 100 0 - 6.3-6.4 QD2 LEU 108 - QG1 VAL 73 far 0 93 0 - 6.3-6.7 QD1 LEU 108 - QG1 VAL 73 far 0 99 0 - 6.4-6.6 QD2 LEU 72 - QG1 VAL 73 far 0 87 0 - 6.6-6.6 QD2 LEU 95 - QG1 VAL 73 far 0 73 0 - 6.7-7.1 QD1 ILE 136 - QG1 VAL 73 far 0 100 0 - 7.0-7.3 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 3.0-3.1 6778=100, 6777/2.1=81...(23) 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 2.3-2.5 6767=100, 6765/2.1=69...(23) H VAL 73 - QD2 LEU 108 far 0 81 0 - 6.5-6.9 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 4 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 - 6.9-7.4 HB3 TYR 117 - QG2 VAL 73 far 0 92 0 - 8.0-8.4 HD3 ARG 124 - QG2 VAL 73 far 0 78 0 - 9.7-10.7 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 5 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 0 78 0 - 5.0-5.7 HB2 GLU 75 - QG2 VAL 73 far 0 98 0 - 6.8-6.9 HB VAL 73 - QD2 LEU 108 far 0 81 0 - 6.9-7.3 HG2 GLN 111 - QG2 VAL 73 far 0 99 0 - 8.8-9.4 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 - 6.3-6.7 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; 4.22 A increased from 3.98 A): 1 out of 2 assignments used, quality = 1.00: * H THR 74 + QG2 VAL 73 OK 100 100 100 100 4.0-4.0 4.4=91, 6777/2.1=88...(20) H THR 74 - QD2 LEU 108 far 0 81 0 - 8.7-9.1 Violated in 0 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 2.9-2.9 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 2.5-2.5 3.0=100 HA ILE 91 - HA THR 74 far 0 100 0 - 9.2-9.7 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 7 assignments used, quality = 1.00: * QG2 THR 74 + HA THR 74 OK 100 100 100 100 2.3-2.4 3.2=100 QD2 LEU 126 + HA THR 74 OK 89 99 90 100 2.5-4.2 2.1/9493=68...(20) QG2 VAL 73 - HA THR 74 far 0 65 0 - 5.4-5.4 QD1 LEU 79 - HA THR 74 far 0 100 0 - 6.6-7.1 QD2 LEU 72 - HA THR 74 far 0 98 0 - 7.7-7.8 QG1 VAL 80 - HA THR 74 far 0 99 0 - 8.8-9.1 QD2 LEU 95 - HA THR 74 far 0 100 0 - 9.5-9.8 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 1 assignment used, quality = 1.00: * H GLU 75 + HA THR 74 OK 100 100 100 100 3.5-3.5 3.6=100 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 1 assignment used, quality = 1.00: * HA VAL 71 + HB THR 74 OK 100 100 100 100 4.8-5.0 2084=100, 8496/2.1=100...(8) 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 2.5-2.5 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 33 99 35 96 2.7-4.2 2.1/9492=48, 2198=20...(16) QG2 VAL 73 - HB THR 74 far 0 65 0 - 6.8-6.8 QD2 LEU 72 - HB THR 74 far 0 98 0 - 7.7-7.8 QD1 LEU 79 - HB THR 74 far 0 100 0 - 8.4-8.9 QD2 LEU 95 - HB THR 74 far 0 100 0 - 9.9-10.2 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 1 assignment used, quality = 1.00: * H GLU 75 + HB THR 74 OK 100 100 100 100 3.6-3.7 4.7=100 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 5 assignments used, quality = 1.00: * H THR 74 + QG2 THR 74 OK 100 100 100 100 2.3-2.5 6782=100, 8610/3.0=53...(17) H THR 74 - QD2 LEU 126 far 0 88 0 - 5.0-6.5 H THR 74 - QD2 LEU 72 far 0 94 0 - 5.5-5.7 H THR 74 - QD1 LEU 79 far 0 87 0 - 6.4-7.0 H THR 74 - QD2 LEU 95 far 0 67 0 - 7.2-7.5 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 11 assignments used, quality = 1.00: * HA THR 74 + QG2 THR 74 OK 98 100 100 98 2.3-2.4 3.2=83, 3.0/2196=48...(12) HB3 TYR 112 + QD1 LEU 79 OK 81 87 100 92 2.2-2.8 2.7/8719=36...(16) HA THR 74 + QD2 LEU 126 OK 25 88 30 97 2.5-4.2 9493/2.1=46, 2188=33...(20) HA THR 74 - QD1 LEU 79 far 0 87 0 - 6.6-7.1 HA THR 74 - QD2 LEU 72 far 0 94 0 - 7.7-7.8 HB3 TYR 112 - QG2 THR 74 far 0 100 0 - 7.9-8.2 HD2 PRO 98 - QD2 LEU 95 far 0 58 0 - 7.9-8.5 HB3 TYR 112 - QD2 LEU 95 far 0 67 0 - 8.1-8.9 HA THR 74 - QG1 VAL 80 far 0 64 0 - 8.8-9.1 HB3 TYR 112 - QG1 VAL 80 far 0 64 0 - 9.0-9.9 HA THR 74 - QD2 LEU 95 far 0 67 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 2198 from aliabs.peaks (3.71, 0.80, 22.30 ppm; 2.83 A): 2 out of 15 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 24 88 30 93 2.7-4.2 9492/2.1=39, 2194=25...(16) HA ILE 91 - QD2 LEU 95 far 0 67 0 - 3.5-3.8 HA ILE 91 - QD2 LEU 72 far 0 94 0 - 3.6-4.0 HA LEU 108 - QD1 LEU 79 far 0 66 0 - 5.8-6.1 HA ILE 136 - QG1 VAL 80 far 0 62 0 - 6.1-6.4 HA ILE 136 - QD1 LEU 79 far 0 85 0 - 6.7-7.1 HA LEU 108 - QD2 LEU 95 far 0 48 0 - 6.7-7.5 HB THR 74 - QD2 LEU 72 far 0 94 0 - 7.7-7.8 HA THR 107 - QD1 LEU 79 far 0 87 0 - 7.9-8.1 HA ILE 91 - QD1 LEU 79 far 0 87 0 - 8.0-8.3 HA ILE 91 - QG2 THR 74 far 0 100 0 - 8.2-8.7 HB THR 74 - QD1 LEU 79 far 0 87 0 - 8.4-8.9 HA LEU 108 - QD2 LEU 72 far 0 73 0 - 9.9-10.4 HB THR 74 - QD2 LEU 95 far 0 67 0 - 9.9-10.2 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 10 assignments used, quality = 1.00: * H GLU 75 + QG2 THR 74 OK 100 100 100 100 3.9-4.0 6793=100, 6790/2196=77...(12) H GLU 75 - QD2 LEU 126 far 0 88 0 - 4.9-6.2 H GLU 75 - QD2 LEU 72 far 0 94 0 - 5.2-5.3 H LEU 116 - QD1 LEU 79 far 0 53 0 - 5.8-6.7 H TYR 117 - QD1 LEU 79 far 0 87 0 - 6.9-7.2 H TYR 117 - QG2 THR 74 far 0 100 0 - 7.7-8.1 H GLU 75 - QD2 LEU 95 far 0 67 0 - 7.9-8.1 H LEU 116 - QG2 THR 74 far 0 68 0 - 8.1-8.5 H GLU 75 - QD1 LEU 79 far 0 87 0 - 8.3-8.7 H LEU 116 - QD2 LEU 95 far 0 38 0 - 9.1-9.8 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 2.8-2.8 2.9=100 H TYR 117 - HA LYS 114 far 0 36 0 - 5.3-6.6 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 2.6-2.7 3.0=100 HG3 PRO 118 - HA LYS 114 far 0 30 0 - 6.3-7.4 HG2 PRO 118 - HA LYS 114 far 0 24 0 - 7.2-8.2 HB VAL 73 - HA GLU 75 far 0 98 0 - 7.7-7.7 HG2 GLU 81 - HA GLU 75 far 0 76 0 - 8.0-8.6 HG2 GLN 111 - HA LYS 114 far 0 36 0 - 8.5-9.3 HG3 PRO 118 - HA LYS 48 far 0 58 0 - 9.5-10.5 HG2 PRO 118 - HA LYS 48 far 0 47 0 - 9.8-10.7 HB VAL 53 - HA LYS 114 far 0 37 0 - 9.8-10.9 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 5 assignments used, quality = 1.00: * HB3 GLU 75 + HA GLU 75 OK 100 100 100 100 2.3-2.3 3.0=100 HG3 PRO 52 - HA LYS 48 far 0 47 0 - 6.9-9.0 HB2 GLN 111 - HA LYS 114 far 0 29 0 - 7.6-8.3 HB3 ARG 124 - HA GLU 75 far 0 92 0 - 8.6-9.3 HB3 GLU 90 - HA GLU 75 far 0 68 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 2205 from aliabs.peaks (2.20, 3.98, 59.14 ppm; 3.77 A increased from 3.35 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 75 + HA GLU 75 OK 100 100 100 100 3.5-3.6 2225=100, 2227/2218=73...(18) HB2 MET 113 - HA LYS 114 far 3 33 10 - 4.0-4.3 HB2 MET 46 - HA LYS 114 far 0 34 0 - 7.0-9.7 HB2 MET 46 - HA LYS 48 far 0 65 0 - 7.4-8.4 HB3 PRO 57 - HA LYS 114 far 0 33 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 2206 from aliabs.peaks (2.29, 3.98, 59.14 ppm; 3.32 A): 0 out of 6 assignments used, quality = 0.00: ! HG3 GLU 75 - HA GLU 75 far 0 100 0 - 4.2-4.2 HB3 MET 113 - HA LYS 114 far 0 27 0 - 5.4-5.7 HG2 GLU 120 - HA GLU 75 far 0 99 0 - 8.8-10.3 HG3 GLU 120 - HA GLU 75 far 0 100 0 - 9.3-10.5 HG2 GLU 90 - HA GLU 75 far 0 90 0 - 9.4-11.7 HG3 GLU 81 - HA GLU 75 far 0 100 0 - 9.7-10.1 Violated in 20 structures by 0.76 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 2.7-2.9 2113=86, 2216/1.8=70...(15) HD2 PRO 118 + HG3 PRO 118 OK 69 69 100 100 2.7-2.7 2.3=100 HA MET 68 - HB2 GLU 75 far 0 99 0 - 7.7-8.0 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 2.2-2.2 3.9=100 H TYR 117 - HG3 PRO 118 lone 9 76 100 11 4.1-4.3 10478/3974=9, 7459/11550=2 H LEU 116 - HG3 PRO 118 far 0 44 0 - 7.1-7.5 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 6 assignments used, quality = 1.00: * HA GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.6-2.7 3.0=100 HA LYS 114 - HG3 PRO 118 far 0 58 0 - 6.3-7.4 HA MET 113 - HG3 PRO 118 far 0 61 0 - 7.3-7.4 HA3 GLY 94 - HB2 GLU 75 far 0 76 0 - 8.1-8.8 HA LEU 69 - HB2 GLU 75 far 0 65 0 - 8.3-8.5 HA LYS 48 - HG3 PRO 118 far 0 61 0 - 9.5-10.5 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 - 6.5-8.4 HB3 GLU 90 - HB2 GLU 75 far 0 68 0 - 7.8-9.6 QE MET 113 - HG3 PRO 118 far 0 44 0 - 9.2-9.6 HB3 ARG 124 - HB2 GLU 75 far 0 92 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 2213 from aliabs.peaks (2.20, 2.13, 28.78 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.7-2.7 3.0=100 HB2 MET 46 - HG3 PRO 118 poor 11 71 50 32 3.5-7.0 ~11504=11, 1084/3974=11...(7) HB2 MET 113 - HG3 PRO 118 far 0 69 0 - 8.8-9.3 HG2 PRO 129 - HG3 PRO 118 far 0 42 0 - 9.2-10.3 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 7 assignments used, quality = 1.00: * HG3 GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.2-2.2 3.0=100 HG2 GLU 90 - HB2 GLU 75 far 0 90 0 - 7.7-10.7 HG2 GLU 120 - HB2 GLU 75 far 0 99 0 - 9.2-10.9 HB3 MET 113 - HG3 PRO 118 far 0 59 0 - 9.5-9.8 HG2 GLU 120 - HG3 PRO 118 far 0 74 0 - 9.7-10.7 HG3 GLU 120 - HG3 PRO 118 far 0 76 0 - 9.7-10.6 HG3 GLU 120 - HB2 GLU 75 far 0 100 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 2216 from aliabs.peaks (3.87, 1.98, 28.78 ppm; 4.18 A increased from 3.93 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 72 + HB3 GLU 75 OK 100 100 100 100 4.1-4.2 2114=98, 2113/1.8=77...(16) HA MET 68 - HB3 GLU 75 far 0 99 0 - 9.2-9.5 Violated in 2 structures by 0.00 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 3.5-3.5 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 2.3-2.3 3.0=100 HA3 GLY 94 - HB3 GLU 75 far 0 76 0 - 9.1-9.7 HA LEU 69 - HB3 GLU 75 far 0 65 0 - 9.9-10.1 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 - 8.4-8.4 HG2 GLU 81 - HB3 GLU 75 far 0 76 0 - 9.3-10.0 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 2.9-2.9 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 2 assignments used, quality = 1.00: * HG3 GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.7-2.7 3.0=100 HG2 GLU 90 - HB3 GLU 75 far 0 90 0 - 8.2-10.8 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 3.0-3.1 6797=100, 2231/1.8=91...(13) Violated in 0 structures by 0.00 A. Peak 2225 from aliabs.peaks (3.98, 2.20, 36.56 ppm; 3.67 A increased from 3.09 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 75 + HG2 GLU 75 OK 100 100 100 100 3.5-3.6 2205=100, 2218/2227=70...(18) HA3 GLY 94 - HG2 GLU 75 far 0 76 0 - 7.9-8.5 HA LEU 69 - HG2 GLU 75 far 0 65 0 - 8.2-8.5 Violated in 0 structures by 0.00 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 2.7-2.7 3.0=100 HG LEU 29 - HG2 GLU 28 far 0 24 0 - 4.4-7.3 HB3 GLN 25 - HG2 GLU 28 far 0 21 0 - 4.7-8.8 HB VAL 73 - HG2 GLU 75 far 0 98 0 - 6.7-6.7 HB3 LYS 36 - HG2 GLU 28 far 0 22 0 - 7.6-10.3 HG2 GLU 81 - HG2 GLU 75 far 0 76 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 2227 from aliabs.peaks (1.98, 2.20, 36.56 ppm; 3.11 A increased from 2.93 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 75 + HG2 GLU 75 OK 100 100 100 100 2.9-2.9 3.0=100 HB3 GLU 90 - HG2 GLU 75 far 0 68 0 - 5.7-7.6 HB VAL 63 - HG2 GLU 28 far 0 25 0 - 9.2-13.1 Violated in 0 structures by 0.00 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 5 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 - 5.8-8.3 HG3 GLU 81 - HG2 GLU 75 far 0 100 0 - 9.3-10.0 HG3 GLN 62 - HG2 GLU 28 far 0 21 0 - 9.6-15.3 HG2 GLU 120 - HG2 GLU 75 far 0 99 0 - 9.8-11.0 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 3.4-3.6 6798=100, 2224/1.8=97...(20) H TYR 117 - HG2 GLU 120 far 0 86 0 - 6.6-7.7 H TYR 117 - HG3 GLU 120 far 0 90 0 - 7.0-7.9 H GLU 75 - HG2 GLU 120 far 0 86 0 - 7.2-8.7 H LEU 116 - HG2 GLU 120 far 0 52 0 - 7.7-9.1 H GLU 75 - HG3 GLU 120 far 0 91 0 - 7.9-9.3 H GLU 75 - HG2 GLU 90 far 0 39 0 - 8.1-10.9 H LEU 116 - HG3 GLU 120 far 0 56 0 - 8.9-9.8 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 17 assignments used, quality = 0.48: HB3 SER 127 + HG2 GLU 131 OK 48 58 100 83 2.7-3.0 ~9501=26, ~10288=19...(10) ! HA GLU 75 - HG3 GLU 75 far 0 100 0 - 4.2-4.2 HB2 SER 138 - HG3 GLU 142 far 0 63 0 - 4.3-8.1 HA3 GLY 94 - HG2 GLU 90 far 0 24 0 - 5.3-8.8 HA3 GLY 143 - HG3 GLU 142 far 0 58 0 - 5.7-7.0 HB3 SER 138 - HG3 GLU 142 far 0 61 0 - 5.8-9.5 HB3 SER 127 - HG3 GLU 120 far 0 79 0 - 6.6-8.1 HA3 GLY 94 - HG3 GLU 75 far 0 76 0 - 6.6-7.3 HB3 SER 127 - HG2 GLU 120 far 0 74 0 - 6.7-8.7 HA MET 113 - HG2 GLU 120 far 0 71 0 - 7.0-8.9 HA LEU 69 - HG3 GLU 75 far 0 65 0 - 7.8-8.0 HA MET 113 - HG3 GLU 120 far 0 75 0 - 8.3-9.0 HA GLU 75 - HG2 GLU 120 far 0 86 0 - 8.8-10.3 HA LEU 69 - HG2 GLU 120 far 0 50 0 - 8.8-10.4 HA GLU 75 - HG3 GLU 120 far 0 91 0 - 9.3-10.5 HB3 SER 138 - HG2 GLU 131 far 0 55 0 - 9.4-9.8 HA GLU 75 - HG2 GLU 90 far 0 39 0 - 9.4-11.7 Violated in 0 structures by 0.00 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 2.2-2.2 3.0=100 HB VAL 73 - HG2 GLU 120 far 0 82 0 - 4.9-6.1 HB VAL 73 - HG3 GLU 120 far 0 86 0 - 6.4-7.5 HB3 GLN 133 - HG2 GLU 131 far 0 59 0 - 6.9-7.1 HB VAL 73 - HG3 GLU 75 far 0 98 0 - 7.1-7.2 HB2 GLN 133 - HG2 GLU 131 far 0 60 0 - 7.3-7.6 HB2 GLU 75 - HG2 GLU 90 far 0 39 0 - 7.7-10.7 HB VAL 73 - HG2 GLU 90 far 0 36 0 - 8.5-11.5 HG2 PRO 118 - HG3 GLU 120 far 0 65 0 - 8.7-9.4 HG2 PRO 118 - HG2 GLU 120 far 0 61 0 - 8.8-9.5 HB2 GLU 75 - HG2 GLU 120 far 0 86 0 - 9.2-10.9 HG2 GLU 81 - HG2 GLU 131 far 0 45 0 - 9.5-9.9 HG2 GLU 81 - HG3 GLU 75 far 0 76 0 - 9.5-10.2 HG3 PRO 118 - HG2 GLU 120 far 0 74 0 - 9.7-10.7 HG3 PRO 118 - HG3 GLU 120 far 0 79 0 - 9.7-10.6 HB2 GLU 75 - HG3 GLU 120 far 0 91 0 - 9.9-11.3 HG2 GLU 81 - HG2 GLU 90 far 0 24 0 - 9.9-11.4 HG2 GLU 81 - HG2 GLU 120 far 0 59 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 2234 from aliabs.peaks (1.98, 2.29, 36.56 ppm; 3.30 A): 4 out of 12 assignments used, quality = 1.00: * HB3 GLU 75 + HG3 GLU 75 OK 100 100 100 100 2.7-2.7 3.0=100 HB2 GLU 142 + HG3 GLU 142 OK 74 74 100 100 2.3-3.0 3.0=100 HB3 ARG 124 + HG3 GLU 120 OK 36 79 100 46 2.7-3.5 9495/9494=20, 4854=16...(8) HB3 GLU 90 + HG2 GLU 90 OK 21 21 100 100 2.3-3.0 3.0=100 HB3 ARG 124 - HG2 GLU 120 far 4 74 5 - 3.0-4.8 HB3 GLU 90 - HG3 GLU 75 far 0 68 0 - 5.6-7.4 HB3 GLU 122 - HG3 GLU 120 far 0 54 0 - 6.7-8.0 HB3 GLU 122 - HG2 GLU 120 far 0 50 0 - 7.5-9.3 HB3 GLU 75 - HG2 GLU 90 far 0 39 0 - 8.2-10.8 QE MET 113 - HG2 GLU 131 far 0 39 0 - 8.2-8.7 QE MET 113 - HG2 GLU 120 far 0 52 0 - 8.4-10.7 QE MET 113 - HG3 GLU 120 far 0 56 0 - 9.5-10.7 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 8 assignments used, quality = 1.00: * HG2 GLU 75 + HG3 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 75 - HG2 GLU 90 far 0 39 0 - 5.8-8.3 HB3 LYS 86 - HG2 GLU 90 far 0 30 0 - 7.9-10.7 HB3 LYS 86 - HG3 GLU 142 far 0 61 0 - 8.2-11.3 HG2 PRO 129 - HG2 GLU 131 far 0 38 0 - 8.6-8.9 HG2 PRO 129 - HG3 GLU 120 far 0 54 0 - 9.6-11.2 HB2 MET 113 - HG2 GLU 120 far 0 80 0 - 9.6-11.7 HG2 GLU 75 - HG2 GLU 120 far 0 86 0 - 9.8-11.0 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 2.9-2.9 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 2.5-2.6 2.9=100 HG LEU 126 - HA LYS 76 far 0 95 0 - 9.8-10.3 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 - 7.2-8.7 HB3 LEU 126 - HA LYS 76 far 0 100 0 - 9.0-10.0 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 2 assignments used, quality = 1.00: * HG2 LYS 76 + HA LYS 76 OK 100 100 100 100 3.0-3.4 2274=100, 1.8/2285=79...(23) HB2 LEU 72 - HA LYS 76 far 0 90 0 - 6.7-6.9 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 3.6-3.7 2285=81, 1.8/2242=69...(24) HD2 LYS 76 + HA LYS 76 OK 97 97 100 100 2.1-2.6 2296=95, 1.8/2245=71...(29) HG3 LYS 85 - HA LYS 76 far 0 100 0 - 6.0-6.7 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 2.1-2.6 2296=100, 1.8/2245=71...(29) HG3 LYS 76 + HA LYS 76 OK 97 97 100 100 3.6-3.7 2285=76, 1.8/2242=69...(24) HD2 LYS 85 - HA LYS 76 far 0 78 0 - 5.1-7.8 HG3 LYS 85 - HA LYS 76 far 0 92 0 - 6.0-6.7 HB2 LEU 126 - HA LYS 76 far 0 73 0 - 8.3-9.7 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 2.0-3.6 2307=100, 1.8/2296=81...(27) HG2 LYS 85 - HA LYS 76 far 0 71 0 - 7.6-8.2 Violated in 2 structures by 0.00 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: * HE2 LYS 76 + HA LYS 76 OK 100 100 100 100 3.7-4.6 3.0/2296=94, 3.0/2245=91...(28) HE3 LYS 76 + HA LYS 76 OK 100 100 100 100 2.3-4.6 3.0/2296=94, 3.0/2245=91...(26) Violated in 0 structures by 0.00 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 2.3-4.6 3.0/2296=94, 3.0/2245=91...(26) HE2 LYS 76 + HA LYS 76 OK 100 100 100 100 3.7-4.6 3.0/2296=94, 3.0/2245=91...(28) Violated in 0 structures by 0.00 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 3.3-3.5 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 4.5-4.8 2164=100, 2165/1.8=95...(13) 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 2.5-2.6 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 0 99 0 - 5.6-7.0 HB3 LEU 126 - HB2 LYS 76 far 0 100 0 - 8.8-9.8 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 3 assignments used, quality = 1.00: * HG2 LYS 76 + HB2 LYS 76 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 72 - HB2 LYS 76 far 0 90 0 - 6.4-6.7 QD1 LEU 69 - HB2 LYS 76 far 0 93 0 - 9.0-9.3 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 2.3-2.4 3.0=100 HD2 LYS 76 + HB2 LYS 76 OK 97 97 100 100 3.3-3.6 3.5=100 HG3 LYS 85 - HB2 LYS 76 poor 20 100 20 - 4.2-4.7 QB ALA 135 - HB2 LYS 76 far 0 100 0 - 9.0-9.4 HB3 LEU 79 - HB2 LYS 76 far 0 90 0 - 9.5-9.8 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 3.3-3.6 3.5=100 HG3 LYS 76 + HB2 LYS 76 OK 97 97 100 100 2.3-2.4 3.0=100 HG3 LYS 85 - HB2 LYS 76 poor 18 92 20 - 4.2-4.7 HD2 LYS 85 - HB2 LYS 76 far 12 78 15 - 4.1-6.6 HB2 LEU 126 - HB2 LYS 76 far 0 73 0 - 8.5-9.3 QB ALA 135 - HB2 LYS 76 far 0 99 0 - 9.0-9.4 HB3 LEU 79 - HB2 LYS 76 far 0 100 0 - 9.5-9.8 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 2.4-3.8 3.5=100 HG2 LYS 85 - HB2 LYS 76 far 0 71 0 - 5.9-6.4 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 3.4-4.7 5.1=100 HE3 LYS 76 + HB2 LYS 76 OK 100 100 100 100 2.0-4.8 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 2.0-4.8 5.1=100 HE2 LYS 76 + HB2 LYS 76 OK 100 100 100 100 3.4-4.7 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 5 assignments used, quality = 1.00: * HA VAL 73 + HB3 LYS 76 OK 100 100 100 100 3.0-3.2 2165=100, 2164/1.8=100...(14) HG3 MET 46 + HB3 LYS 48 OK 21 57 75 49 6.4-8.1 8197/4.3=29, 10980/1020=27 HA LEU 39 - HB2 LYS 36 far 0 48 0 - 8.0-8.6 HG3 MET 46 - HB2 LYS 48 far 0 75 0 - 8.1-8.8 HA VAL 73 - HB3 LYS 85 far 0 91 0 - 9.6-10.7 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 HB2 SER 44 - HB3 LYS 48 far 0 66 0 - 6.2-7.9 HB3 SER 44 - HB3 LYS 48 far 0 66 0 - 6.5-7.9 HB3 SER 44 - HB2 LYS 48 far 0 85 0 - 7.2-8.6 HA LYS 76 - HB3 LYS 85 far 0 91 0 - 7.2-8.7 HB2 SER 44 - HB2 LYS 48 far 0 84 0 - 7.2-9.2 HA PHE 38 - HB2 LYS 36 far 0 42 0 - 8.4-8.7 HA LEU 126 - HB3 LYS 76 far 0 99 0 - 9.7-10.7 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 5 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 - 4.9-7.3 HB2 LYS 76 - HB3 LYS 85 far 0 91 0 - 5.6-7.0 HG LEU 126 - HB3 LYS 76 far 0 95 0 - 9.2-9.5 HB3 LEU 29 - HB2 LYS 36 far 0 46 0 - 9.6-10.7 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 10 assignments used, quality = 1.00: * HG2 LYS 76 + HB3 LYS 76 OK 100 100 100 100 2.3-2.4 3.0=100 HB2 LEU 72 - HB3 LYS 76 far 0 90 0 - 5.2-5.6 QG2 THR 92 - HB2 LYS 93 far 0 49 0 - 6.4-6.5 HB2 LEU 72 - HB2 LYS 93 far 0 41 0 - 6.8-7.7 QD1 LEU 69 - HB2 LYS 93 far 0 43 0 - 7.6-7.9 QD1 LEU 69 - HB3 LYS 76 far 0 93 0 - 7.9-8.3 HG2 LYS 76 - HB3 LYS 85 far 0 91 0 - 8.2-9.5 HG2 LYS 76 - HB2 LYS 93 far 0 51 0 - 8.9-9.8 QG2 THR 92 - HB3 LYS 76 far 0 99 0 - 9.6-9.9 HB3 LEU 108 - HB3 LYS 76 far 0 68 0 - 10.0-10.6 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 15 assignments used, quality = 1.00: * HG3 LYS 76 + HB3 LYS 76 OK 100 100 100 100 2.5-2.6 3.0=100 HD2 LYS 76 + HB3 LYS 76 OK 97 97 100 100 3.6-4.0 3.5=100 HG3 LYS 85 + HB3 LYS 85 OK 90 90 100 100 2.9-3.0 3.0=100 HG2 LYS 93 + HB2 LYS 93 OK 49 49 100 100 2.6-2.9 2.9=100 HG3 LYS 85 - HB3 LYS 76 far 0 100 0 - 5.3-6.1 HG3 LYS 76 - HB3 LYS 85 far 0 91 0 - 6.7-8.0 HG2 LYS 34 - HB2 LYS 36 far 0 27 0 - 7.8-8.5 HB2 LEU 29 - HB2 LYS 36 far 0 48 0 - 7.8-9.1 HD2 LYS 76 - HB3 LYS 85 far 0 84 0 - 8.0-9.1 QB ALA 135 - HB3 LYS 85 far 0 89 0 - 8.0-8.3 HB3 LEU 79 - HB3 LYS 76 far 0 90 0 - 8.4-8.6 HG3 LYS 76 - HB2 LYS 93 far 0 51 0 - 8.7-9.8 QB ALA 135 - HB3 LYS 76 far 0 100 0 - 9.1-9.4 HD2 LYS 76 - HB2 LYS 93 far 0 46 0 - 9.2-10.0 HB2 GLU 122 - HB3 LYS 48 far 0 66 0 - 9.4-13.0 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 17 assignments used, quality = 1.00: * HD2 LYS 76 + HB3 LYS 76 OK 100 100 100 100 3.6-4.0 3.5=100 HG3 LYS 76 + HB3 LYS 76 OK 97 97 100 100 2.5-2.6 3.0=100 HG3 LYS 85 + HB3 LYS 85 OK 79 79 100 100 2.9-3.0 3.0=100 HD2 LYS 85 + HB3 LYS 85 OK 65 65 100 100 2.0-3.7 3.6=100 HG2 LYS 93 + HB2 LYS 93 OK 51 51 100 100 2.6-2.9 2.9=100 HG3 LYS 85 - HB3 LYS 76 far 0 92 0 - 5.3-6.1 HD2 LYS 85 - HB3 LYS 76 far 0 78 0 - 5.6-8.2 HG3 LYS 76 - HB3 LYS 85 far 0 84 0 - 6.7-8.0 HB2 LEU 126 - HB3 LYS 76 far 0 73 0 - 7.6-8.5 HB2 LEU 29 - HB2 LYS 36 far 0 45 0 - 7.8-9.1 HD2 LYS 76 - HB3 LYS 85 far 0 91 0 - 8.0-9.1 QB ALA 135 - HB3 LYS 85 far 0 89 0 - 8.0-8.3 HB3 LEU 79 - HB3 LYS 76 far 0 100 0 - 8.4-8.6 HG3 LYS 76 - HB2 LYS 93 far 0 46 0 - 8.7-9.8 QB ALA 135 - HB3 LYS 76 far 0 99 0 - 9.1-9.4 HD2 LYS 76 - HB2 LYS 93 far 0 51 0 - 9.2-10.0 HB2 GLU 122 - HB3 LYS 48 far 0 56 0 - 9.4-13.0 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 8 assignments used, quality = 1.00: * HD3 LYS 76 + HB3 LYS 76 OK 100 100 100 100 3.5-4.2 3.5=100 HG2 LYS 85 + HB3 LYS 85 OK 58 58 100 100 2.5-2.8 3.0=100 HB3 ARG 49 + HB3 LYS 48 OK 23 66 40 89 4.4-7.0 6465/4.3=70...(7) HB3 ARG 49 - HB2 LYS 48 far 4 84 5 - 5.2-6.2 HD3 LYS 76 - HB3 LYS 85 far 0 91 0 - 6.3-8.4 HB3 LEU 39 - HB2 LYS 36 far 0 39 0 - 6.5-7.6 HG2 LYS 85 - HB3 LYS 76 far 0 71 0 - 7.1-7.7 HD3 LYS 76 - HB2 LYS 93 far 0 51 0 - 7.7-11.3 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 12 assignments used, quality = 1.00: * HE2 LYS 76 + HB3 LYS 76 OK 100 100 100 100 4.5-5.1 5.1=100 HE3 LYS 76 + HB3 LYS 76 OK 100 100 100 100 3.5-5.5 5.1=100 HE3 LYS 76 + HB3 LYS 85 OK 66 89 80 92 5.8-7.9 8864/3.0=76...(4) HB3 ASP 40 + HB2 LYS 36 OK 48 48 100 100 6.4-7.0 ~10283=96, ~10383=90...(7) HE2 LYS 76 - HB3 LYS 85 far 14 91 15 - 6.4-8.9 HE2 LYS 76 - HB2 LYS 93 poor 13 51 25 - 6.9-8.8 HB2 PHE 38 - HB2 LYS 36 far 7 45 15 - 6.9-8.9 HB2 ASN 96 - HB2 LYS 93 far 0 45 0 - 7.6-8.4 HE3 LYS 76 - HB2 LYS 93 far 0 50 0 - 7.6-10.3 HB3 TYR 119 - HB3 LYS 48 far 0 40 0 - 8.6-11.3 HB2 ASP 41 - HB2 LYS 36 far 0 39 0 - 9.3-10.1 HB3 PHE 43 - HB3 LYS 48 far 0 61 0 - 9.6-10.3 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 12 assignments used, quality = 1.00: * HE3 LYS 76 + HB3 LYS 76 OK 100 100 100 100 3.5-5.5 5.1=100 HE2 LYS 76 + HB3 LYS 76 OK 100 100 100 100 4.5-5.1 5.1=100 HE3 LYS 76 + HB3 LYS 85 OK 67 91 80 92 5.8-7.9 8864/3.0=75...(4) HB3 ASP 40 + HB2 LYS 36 OK 46 46 100 100 6.4-7.0 ~10283=96, ~10383=90...(7) HE2 LYS 76 - HB3 LYS 85 far 13 89 15 - 6.4-8.9 HE2 LYS 76 - HB2 LYS 93 poor 13 50 25 - 6.9-8.8 HB2 PHE 38 - HB2 LYS 36 far 7 48 15 - 6.9-8.9 HB2 ASN 96 - HB2 LYS 93 far 0 40 0 - 7.6-8.4 HE3 LYS 76 - HB2 LYS 93 far 0 51 0 - 7.6-10.3 HB3 TYR 119 - HB3 LYS 48 far 0 48 0 - 8.6-11.3 HB2 ASP 41 - HB2 LYS 36 far 0 44 0 - 9.3-10.1 HB3 PHE 43 - HB3 LYS 48 far 0 54 0 - 9.6-10.3 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 3.0-3.4 2242=100, 2285/1.8=80...(22) 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 1 assignment used, quality = 1.00: * HB2 LYS 76 + HG2 LYS 76 OK 100 100 100 100 3.0-3.0 3.0=100 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 4 assignments used, quality = 1.00: * HB3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.3-2.4 3.0=100 HB3 LYS 85 - HG2 LYS 76 far 0 99 0 - 8.2-9.5 HG LEU 69 - HG2 LYS 76 far 0 100 0 - 8.5-9.1 HB2 LYS 93 - HG2 LYS 76 far 0 90 0 - 8.9-9.8 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 3 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 2.2-2.4 3.0=95, 2243/2242=34...(32) HG3 LYS 85 - HG2 LYS 76 far 0 100 0 - 7.1-7.5 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 5 assignments used, quality = 1.00: * HD2 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.2-2.4 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 - 7.0-9.4 HG3 LYS 85 - HG2 LYS 76 far 0 92 0 - 7.1-7.5 HB2 LEU 126 - HG2 LYS 76 far 0 73 0 - 9.4-10.6 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 2 assignments used, quality = 1.00: * HD3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 LYS 85 - HG2 LYS 76 far 0 71 0 - 8.8-9.2 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 2.6-3.9 3.9=100 HE3 LYS 76 + HG2 LYS 76 OK 100 100 100 100 3.1-3.9 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 3.1-3.9 3.9=100 HE2 LYS 76 + HG2 LYS 76 OK 100 100 100 100 2.6-3.9 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 3.6-3.7 2242/1.8=79, 4.1=78...(24) Violated in 0 structures by 0.00 A. Peak 2286 from aliabs.peaks (1.48, 1.53, 24.61 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.3-2.4 3.0=100 HG3 LYS 86 - HG3 LYS 76 far 0 96 0 - 9.9-10.5 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 5 assignments used, quality = 1.00: * HB3 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.5-2.6 3.0=100 HB2 LYS 93 + HG2 LYS 93 OK 85 85 100 100 2.6-2.9 2.9=100 HB3 LYS 85 - HG3 LYS 76 far 0 99 0 - 6.7-8.0 HB2 LYS 93 - HG3 LYS 76 far 0 90 0 - 8.7-9.8 HG LEU 69 - HG3 LYS 76 far 0 100 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 2288 from aliabs.peaks (1.17, 1.53, 24.61 ppm; 3.24 A): 1 out of 8 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 0 90 0 - 4.4-4.8 QG2 THR 92 - HG2 LYS 93 far 0 94 0 - 6.9-7.3 QD1 LEU 69 - HG3 LYS 76 far 0 93 0 - 7.5-7.9 QG2 THR 92 - HG3 LYS 76 far 0 99 0 - 8.4-8.8 QD1 LEU 69 - HG2 LYS 93 far 0 88 0 - 8.8-9.2 HB2 LEU 72 - HG2 LYS 93 far 0 85 0 - 9.3-10.3 HB3 LEU 108 - HG3 LYS 76 far 0 68 0 - 9.5-10.1 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 3 assignments used, quality = 1.00: * HD3 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.4-2.8 3.0=100 HG2 LYS 85 - HG3 LYS 76 far 0 71 0 - 7.4-7.9 QB ALA 60 - HG2 LYS 93 far 0 75 0 - 8.8-9.5 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 4 assignments used, quality = 1.00: * HE2 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.1-3.1 3.9=100 HE3 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 90 0 - 6.4-7.1 HE2 LYS 76 - HG2 LYS 93 far 0 97 0 - 9.7-11.4 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 4 assignments used, quality = 1.00: * HE3 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.1-3.6 3.9=100 HE2 LYS 76 + HG3 LYS 76 OK 100 100 100 100 2.1-3.1 3.9=100 HB2 ASN 96 - HG2 LYS 93 far 0 83 0 - 6.4-7.1 HE2 LYS 76 - HG2 LYS 93 far 0 96 0 - 9.7-11.4 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 2.1-2.6 2244=100, 2245/1.8=69...(29) Violated in 0 structures by 0.00 A. Peak 2297 from aliabs.peaks (1.48, 1.54, 27.63 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 76 + HD2 LYS 76 OK 100 100 100 100 3.3-3.6 3.5=100 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 3 assignments used, quality = 1.00: * HB3 LYS 76 + HD2 LYS 76 OK 100 100 100 100 3.6-4.0 3.5=100 HB3 LYS 85 - HD2 LYS 76 far 0 99 0 - 8.0-9.1 HB2 LYS 93 - HD2 LYS 76 far 0 90 0 - 9.2-10.0 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 3 assignments used, quality = 1.00: * HG2 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.2-2.4 3.0=100 HB2 LEU 72 - HD2 LYS 76 far 0 90 0 - 5.2-5.7 QD1 LEU 69 - HD2 LYS 76 far 0 93 0 - 9.2-9.5 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 2 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 - 8.9-9.3 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 2.3-3.0 3.0=100 HE3 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.5-3.0 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 2.5-3.0 3.0=100 HE2 LYS 76 + HD2 LYS 76 OK 100 100 100 100 2.3-3.0 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 2.0-3.6 2245=100, 2296/1.8=80...(27) Violated in 2 structures by 0.00 A. Peak 2308 from aliabs.peaks (1.48, 1.36, 27.63 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.4-3.8 3.5=100 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 3 assignments used, quality = 0.90: * HB3 LYS 76 + HD3 LYS 76 OK 90 100 90 100 3.5-4.2 3.5=100 HB3 LYS 85 - HD3 LYS 76 far 0 99 0 - 6.3-8.4 HB2 LYS 93 - HD3 LYS 76 far 0 90 0 - 7.7-11.3 Violated in 2 structures by 0.03 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 2.4-3.0 3.0=100 HB2 LEU 72 - HD3 LYS 76 far 0 90 0 - 4.5-6.8 QD1 LEU 69 - HD3 LYS 76 far 0 93 0 - 8.5-10.1 QG2 THR 92 - HD3 LYS 76 far 0 99 0 - 9.1-11.0 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 3 assignments used, quality = 1.00: * HG3 LYS 76 + HD3 LYS 76 OK 100 100 100 100 2.4-2.8 3.0=96, 2285/2245=30...(20) 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 - 5.9-8.0 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 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 91 97 100 94 2.4-2.8 3.0=68, 2285/2245=22...(17) HD2 LYS 85 - HD3 LYS 76 far 0 78 0 - 5.0-8.1 HG3 LYS 85 - HD3 LYS 76 far 0 92 0 - 5.9-8.0 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 2.3-3.0 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 2.3-3.0 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 3.7-4.6 2296/3.0=96, 2245/3.0=93...(28) HA LYS 76 + HE3 LYS 76 OK 99 99 100 100 2.3-4.6 2296/3.0=96, 2245/3.0=93...(26) HA PHE 38 + HB2 ASP 41 OK 61 64 100 94 2.9-4.5 6290/3.8=69, 796=49...(5) HB2 SER 44 + HB2 ASP 41 OK 31 72 45 96 5.0-5.8 895/3.0=65, 10730/3.8=56...(8) HB3 SER 44 - HB2 ASP 41 far 0 73 0 - 5.8-7.6 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: HD3 LYS 114 + HE2 LYS 114 OK 85 85 100 100 2.2-3.0 3.0=100 HB2 LYS 76 + HE3 LYS 76 OK 84 99 85 100 2.0-4.8 5.1=50, 11145/11058=33...(40) HB3 LYS 114 + HE2 LYS 114 OK 72 72 100 100 2.0-3.2 1.8/3811=76, 3.0/3738=61...(19) * HB2 LYS 76 + HE2 LYS 76 OK 30 100 30 100 3.4-4.7 5.1=50, ~2296=31...(40) HB3 LYS 123 - HB2 ASP 41 far 0 44 0 - 8.4-10.4 HG3 LYS 86 - HE3 LYS 76 far 0 93 0 - 9.3-11.6 HB3 LEU 66 - HE2 LYS 114 far 0 94 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 2320 from aliabs.peaks (1.86, 2.75, 41.80 ppm; 4.93 A increased from 4.64 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LYS 76 + HE2 LYS 76 OK 100 100 100 100 4.5-5.1 5.1=92, ~2296=50...(53) HB3 LYS 76 + HE3 LYS 76 OK 84 99 85 100 3.5-5.5 5.1=92, ~2296=50...(51) HB3 LYS 85 - HE3 LYS 76 far 0 97 0 - 5.8-7.9 HB3 LYS 85 - HE2 LYS 76 far 0 99 0 - 6.4-8.9 HB2 LYS 93 - HE2 LYS 76 far 0 90 0 - 6.9-8.8 HB2 LYS 93 - HE3 LYS 76 far 0 87 0 - 7.6-10.3 HB2 LYS 36 - HB2 ASP 41 far 0 60 0 - 9.3-10.1 HG LEU 69 - HE2 LYS 76 far 0 100 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 2321 from aliabs.peaks (1.17, 2.75, 41.80 ppm; 4.07 A): 2 out of 12 assignments used, quality = 1.00: * HG2 LYS 76 + HE2 LYS 76 OK 100 100 100 100 2.6-3.9 3.9=100 HG2 LYS 76 + HE3 LYS 76 OK 99 99 100 100 3.1-3.9 3.9=100 HB2 LEU 72 - HE2 LYS 76 poor 20 90 40 54 3.9-6.5 3.1/8544=22...(5) HB2 LEU 72 - HE3 LYS 76 far 0 87 0 - 5.0-7.0 QD1 LEU 69 - HE2 LYS 76 far 0 93 0 - 7.8-9.8 HG LEU 64 - HE2 LYS 114 far 0 85 0 - 7.8-11.8 QD1 LEU 69 - HE3 LYS 76 far 0 91 0 - 8.2-10.0 QG2 THR 92 - HE2 LYS 76 far 0 99 0 - 8.4-9.7 QG2 THR 92 - HE3 LYS 76 far 0 97 0 - 8.4-10.4 QD1 LEU 69 - HE2 LYS 114 far 0 88 0 - 8.9-12.0 HG12 ILE 56 - HE2 LYS 114 far 0 75 0 - 9.1-11.8 HB3 LEU 108 - HE2 LYS 114 far 0 63 0 - 9.9-13.6 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 12 assignments used, quality = 1.00: * HG3 LYS 76 + HE2 LYS 76 OK 100 100 100 100 2.1-3.1 3.9=91, 2312/3.0=39...(16) HG3 LYS 76 + HE3 LYS 76 OK 99 99 100 100 2.1-3.6 3.9=91, 2312/3.0=39...(16) HD2 LYS 76 + HE2 LYS 76 OK 97 97 100 100 2.3-3.0 3.0=100 HD2 LYS 76 + HE3 LYS 76 OK 94 94 100 100 2.5-3.0 3.0=100 HG3 PRO 57 - HE2 LYS 114 far 0 88 0 - 5.3-9.2 HG3 LYS 85 - HE3 LYS 76 far 0 98 0 - 5.3-8.1 HG3 ARG 55 - HE2 LYS 114 far 0 68 0 - 5.5-10.9 HG2 ARG 55 - HE2 LYS 114 far 0 63 0 - 5.7-10.5 HG3 LYS 85 - HE2 LYS 76 far 0 100 0 - 6.5-8.5 HB2 LYS 123 - HB2 ASP 41 far 0 55 0 - 8.8-10.8 HG2 ARG 109 - HE2 LYS 114 far 0 55 0 - 9.4-12.5 HG2 LYS 93 - HE2 LYS 76 far 0 99 0 - 9.7-11.4 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 13 assignments used, quality = 1.00: * HD2 LYS 76 + HE2 LYS 76 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 76 + HE3 LYS 76 OK 99 99 100 100 2.5-3.0 3.0=100 HG3 LYS 76 + HE2 LYS 76 OK 96 97 100 100 2.1-3.1 3.9=88, 2312/3.0=38...(16) HG3 LYS 76 + HE3 LYS 76 OK 94 94 100 100 2.1-3.6 3.9=88, 2312/3.0=38...(16) HD2 LYS 85 - HE3 LYS 76 far 0 75 0 - 4.4-8.2 HG3 PRO 57 - HE2 LYS 114 far 0 65 0 - 5.3-9.2 HG3 LYS 85 - HE3 LYS 76 far 0 89 0 - 5.3-8.1 HG3 ARG 55 - HE2 LYS 114 far 0 89 0 - 5.5-10.9 HD2 LYS 85 - HE2 LYS 76 far 0 78 0 - 5.6-9.4 HG2 ARG 55 - HE2 LYS 114 far 0 86 0 - 5.7-10.5 HG3 LYS 85 - HE2 LYS 76 far 0 92 0 - 6.5-8.5 HG2 ARG 109 - HE2 LYS 114 far 0 81 0 - 9.4-12.5 HG2 LYS 93 - HE2 LYS 76 far 0 100 0 - 9.7-11.4 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 6 assignments used, quality = 1.00: * HD3 LYS 76 + HE2 LYS 76 OK 100 100 100 100 2.3-3.0 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 - 6.8-9.5 HB3 LEU 39 - HB2 ASP 41 far 0 60 0 - 7.1-8.2 HG2 LYS 85 - HE2 LYS 76 far 0 71 0 - 7.9-10.1 HB2 ARG 109 - HE2 LYS 114 far 0 55 0 - 8.5-12.9 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): 3 out of 5 assignments used, quality = 1.00: * HA LYS 76 + HE3 LYS 76 OK 100 100 100 100 2.3-4.6 2296/3.0=91, 2245/3.0=88...(26) HA LYS 76 + HE2 LYS 76 OK 99 99 100 100 3.7-4.6 2296/3.0=91, 2245/3.0=88...(28) HA PHE 38 + HB2 ASP 41 OK 74 80 100 93 2.9-4.5 6290/3.8=62, 796=54...(5) HB2 SER 44 - HB2 ASP 41 far 9 88 10 - 5.0-5.8 HB3 SER 44 - HB2 ASP 41 far 0 89 0 - 5.8-7.6 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 90 100 90 100 2.0-4.8 5.1=53, 11145/11058=35...(40) HD3 LYS 114 + HE2 LYS 114 OK 90 90 100 100 2.2-3.0 3.0=100 HB3 LYS 114 + HE2 LYS 114 OK 78 78 100 100 2.0-3.2 1.8/3811=84, 3.0/3738=63...(19) HB2 LYS 76 + HE2 LYS 76 OK 35 99 35 100 3.4-4.7 5.1=53, 3.0/2332=32...(40) HB3 LYS 123 - HB2 ASP 41 far 0 57 0 - 8.4-10.4 HG3 LYS 86 - HE3 LYS 76 far 0 96 0 - 9.3-11.6 HB3 LEU 66 - HE2 LYS 114 far 0 98 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 2331 from aliabs.peaks (1.86, 2.76, 41.80 ppm; 4.91 A increased from 4.62 A): 2 out of 8 assignments used, quality = 1.00: HB3 LYS 76 + HE2 LYS 76 OK 99 99 100 100 4.5-5.1 5.1=91, ~2296=49...(53) * HB3 LYS 76 + HE3 LYS 76 OK 85 100 85 100 3.5-5.5 5.1=91, ~2296=49...(51) HB3 LYS 85 - HE3 LYS 76 far 0 99 0 - 5.8-7.9 HB3 LYS 85 - HE2 LYS 76 far 0 97 0 - 6.4-8.9 HB2 LYS 93 - HE2 LYS 76 far 0 87 0 - 6.9-8.8 HB2 LYS 93 - HE3 LYS 76 far 0 90 0 - 7.6-10.3 HB2 LYS 36 - HB2 ASP 41 far 0 76 0 - 9.3-10.1 HG LEU 69 - HE2 LYS 76 far 0 99 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 2332 from aliabs.peaks (1.17, 2.76, 41.80 ppm; 3.87 A): 2 out of 12 assignments used, quality = 1.00: * HG2 LYS 76 + HE3 LYS 76 OK 100 100 100 100 3.1-3.9 3.9=96, 2278/3.0=40...(33) HG2 LYS 76 + HE2 LYS 76 OK 99 99 100 100 2.6-3.9 3.9=96, 2278/3.0=40...(34) HB2 LEU 72 - HE2 LYS 76 far 13 87 15 - 3.9-6.5 HB2 LEU 72 - HE3 LYS 76 far 0 90 0 - 5.0-7.0 QD1 LEU 69 - HE2 LYS 76 far 0 91 0 - 7.8-9.8 HG LEU 64 - HE2 LYS 114 far 0 90 0 - 7.8-11.8 QD1 LEU 69 - HE3 LYS 76 far 0 93 0 - 8.2-10.0 QG2 THR 92 - HE2 LYS 76 far 0 97 0 - 8.4-9.7 QG2 THR 92 - HE3 LYS 76 far 0 99 0 - 8.4-10.4 QD1 LEU 69 - HE2 LYS 114 far 0 93 0 - 8.9-12.0 HG12 ILE 56 - HE2 LYS 114 far 0 80 0 - 9.1-11.8 HB3 LEU 108 - HE2 LYS 114 far 0 68 0 - 9.9-13.6 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 12 assignments used, quality = 1.00: * HG3 LYS 76 + HE3 LYS 76 OK 99 100 100 99 2.1-3.6 3.9=81, 2312/3.0=37...(16) HG3 LYS 76 + HE2 LYS 76 OK 98 99 100 99 2.1-3.1 3.9=81, 2312/3.0=37...(16) HD2 LYS 76 + HE3 LYS 76 OK 97 97 100 100 2.5-3.0 3.0=100 HD2 LYS 76 + HE2 LYS 76 OK 94 94 100 100 2.3-3.0 3.0=100 HG3 PRO 57 - HE2 LYS 114 far 0 93 0 - 5.3-9.2 HG3 LYS 85 - HE3 LYS 76 far 0 100 0 - 5.3-8.1 HG3 ARG 55 - HE2 LYS 114 far 0 73 0 - 5.5-10.9 HG2 ARG 55 - HE2 LYS 114 far 0 68 0 - 5.7-10.5 HG3 LYS 85 - HE2 LYS 76 far 0 98 0 - 6.5-8.5 HB2 LYS 123 - HB2 ASP 41 far 0 70 0 - 8.8-10.8 HG2 ARG 109 - HE2 LYS 114 far 0 60 0 - 9.4-12.5 HG2 LYS 93 - HE2 LYS 76 far 0 97 0 - 9.7-11.4 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 13 assignments used, quality = 1.00: * HD2 LYS 76 + HE3 LYS 76 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 LYS 76 + HE2 LYS 76 OK 99 99 100 100 2.3-3.0 3.0=100 HG3 LYS 76 + HE3 LYS 76 OK 96 97 100 99 2.1-3.6 3.9=78, 2312/3.0=36...(16) HG3 LYS 76 + HE2 LYS 76 OK 93 94 100 99 2.1-3.1 3.9=78, 2312/3.0=36...(16) HD2 LYS 85 - HE3 LYS 76 far 0 78 0 - 4.4-8.2 HG3 PRO 57 - HE2 LYS 114 far 0 70 0 - 5.3-9.2 HG3 LYS 85 - HE3 LYS 76 far 0 92 0 - 5.3-8.1 HG3 ARG 55 - HE2 LYS 114 far 0 94 0 - 5.5-10.9 HD2 LYS 85 - HE2 LYS 76 far 0 75 0 - 5.6-9.4 HG2 ARG 55 - HE2 LYS 114 far 0 91 0 - 5.7-10.5 HG3 LYS 85 - HE2 LYS 76 far 0 89 0 - 6.5-8.5 HG2 ARG 109 - HE2 LYS 114 far 0 86 0 - 9.4-12.5 HG2 LYS 93 - HE2 LYS 76 far 0 98 0 - 9.7-11.4 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 6 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 2.3-3.0 3.0=100 HG2 LYS 85 - HE3 LYS 76 far 0 71 0 - 6.8-9.5 HB3 LEU 39 - HB2 ASP 41 far 0 76 0 - 7.1-8.2 HG2 LYS 85 - HE2 LYS 76 far 0 68 0 - 7.9-10.1 HB2 ARG 109 - HE2 LYS 114 far 0 60 0 - 8.5-12.9 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 1 assignment used, quality = 1.00: * HA3 GLY 77 + HA2 GLY 77 OK 100 100 100 100 1.8-1.8 1.8=100 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 2.5-3.0 3.0=100 H VAL 71 - HA3 GLY 78 far 0 83 0 - 8.8-10.6 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 6 assignments used, quality = 1.00: * HB2 LEU 79 + HA LEU 79 OK 100 100 100 100 2.4-2.4 3.0=100 HG3 ARG 109 - HA LEU 79 far 0 89 0 - 6.6-8.4 HB2 LEU 126 - HA LEU 79 far 0 65 0 - 6.8-8.2 HB2 LEU 87 - HA LEU 79 far 0 71 0 - 7.0-10.3 HD2 LYS 85 - HA LEU 79 far 0 60 0 - 9.2-10.9 HD3 LYS 85 - HA LEU 79 far 0 81 0 - 9.5-10.9 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 3.0-3.0 3.0=100 HG2 ARG 109 - HA LEU 79 far 9 95 10 - 5.5-7.4 QB ALA 135 - HA LEU 79 far 0 97 0 - 6.5-6.8 HG3 ARG 109 - HA LEU 79 far 0 60 0 - 6.6-8.4 HB2 LEU 126 - HA LEU 79 far 0 85 0 - 6.8-8.2 HG3 LYS 76 - HA LEU 79 far 0 90 0 - 7.4-7.7 HG3 LYS 85 - HA LEU 79 far 0 83 0 - 7.8-8.3 HD2 LYS 85 - HA LEU 79 far 0 89 0 - 9.2-10.9 HD2 LYS 76 - HA LEU 79 far 0 100 0 - 9.4-10.0 HD3 LYS 85 - HA LEU 79 far 0 71 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 2359 from aliabs.peaks (1.31, 3.14, 58.71 ppm; 4.91 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 79 + HA LEU 79 OK 100 100 100 100 3.2-3.3 3.7=100 HG12 ILE 83 - HA LEU 79 far 0 95 0 - 5.4-5.8 HG LEU 87 - HA LEU 79 far 0 100 0 - 8.4-8.6 HG2 LYS 85 - HA LEU 79 far 0 68 0 - 9.1-9.3 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 3.8-3.9 3.8=100 QD1 LEU 126 - HA LEU 79 far 0 97 0 - 5.2-5.6 QD2 LEU 64 - HA LEU 79 far 0 89 0 - 9.1-9.7 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 100 100 100 100 2.0-2.2 2398=100, 8616/10006=32...(16) QG2 VAL 73 + HA LEU 79 OK 66 68 100 96 3.1-3.4 2.1/8715=67, ~8713=29...(13) QG2 THR 74 - HA LEU 79 far 0 100 0 - 5.4-5.7 QG1 VAL 80 - HA LEU 79 far 0 99 0 - 6.1-6.2 QD1 ILE 136 - HA LEU 79 far 0 76 0 - 6.5-6.7 QD2 LEU 126 - HA LEU 79 far 0 99 0 - 6.9-7.8 QD1 LEU 72 - HA LEU 79 far 0 60 0 - 8.9-9.2 QD2 LEU 95 - HA LEU 79 far 0 100 0 - 9.2-9.7 QD2 LEU 72 - HA LEU 79 far 0 99 0 - 9.5-9.7 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 3.1-3.3 2.1/10006=75...(11) HB2 ARG 109 - HA LEU 79 far 0 100 0 - 6.2-8.5 HG LEU 132 - HA LEU 79 far 0 93 0 - 7.9-8.1 HG LEU 116 - HA LEU 79 far 0 96 0 - 9.0-9.9 HB2 LEU 69 - HA LEU 79 far 0 99 0 - 9.4-9.6 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 2.4-2.4 3.0=100 HA VAL 80 + HB2 LEU 79 OK 99 99 100 100 5.6-5.6 8744/3.0=93, ~8753=87...(11) HB3 ASN 96 + HB2 LEU 97 OK 42 49 85 100 6.1-6.5 4.7/7156=82, ~9081=72...(9) HD2 ARG 109 - HB2 LEU 79 far 0 65 0 - 6.5-7.5 HB2 TYR 70 - HB2 LEU 79 far 0 99 0 - 6.7-9.0 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 7 assignments used, quality = 1.00: * HB3 LEU 79 + HB2 LEU 79 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 109 - HB2 LEU 79 far 0 95 0 - 5.7-7.3 HB2 LEU 126 - HB2 LEU 79 far 0 85 0 - 6.5-8.5 HG3 ARG 109 - HB2 LEU 79 far 0 60 0 - 7.1-8.7 QB ALA 135 - HB2 LEU 79 far 0 97 0 - 7.2-7.5 HG2 LYS 93 - HB2 LEU 97 far 0 70 0 - 7.7-8.6 HG3 LYS 76 - HB2 LEU 79 far 0 90 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 2369 from aliabs.peaks (1.31, 1.59, 41.06 ppm; 6.06 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 79 + HB2 LEU 79 OK 100 100 100 100 3.0-3.0 3.0=100 QB ALA 104 + HB2 LEU 97 OK 60 64 100 94 4.1-4.9 9197/10128=66...(6) HG12 ILE 83 - HB2 LEU 79 far 0 95 0 - 6.5-7.0 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 4 assignments used, quality = 1.00: * QD2 LEU 79 + HB2 LEU 79 OK 100 100 100 100 2.2-2.3 3.1=100 QD1 LEU 126 - HB2 LEU 79 far 0 97 0 - 4.8-5.6 QD2 LEU 64 - HB2 LEU 97 far 0 60 0 - 6.6-7.6 QD2 LEU 64 - HB2 LEU 79 far 0 89 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 2371 from aliabs.peaks (0.80, 1.59, 41.06 ppm; 3.78 A): 1 out of 10 assignments used, quality = 1.00: * QD1 LEU 79 + HB2 LEU 79 OK 100 100 100 100 2.3-2.4 3.1=100 QG2 VAL 73 - HB2 LEU 79 far 0 68 0 - 4.1-4.3 QG2 THR 74 - HB2 LEU 79 far 0 100 0 - 5.1-5.5 QD1 ILE 136 - HB2 LEU 79 far 0 76 0 - 6.4-6.6 QD2 LEU 95 - HB2 LEU 97 far 0 74 0 - 6.5-6.7 QG1 VAL 80 - HB2 LEU 79 far 0 99 0 - 6.6-6.7 QD2 LEU 126 - HB2 LEU 79 far 0 99 0 - 7.0-8.1 QD2 LEU 72 - HB2 LEU 97 far 0 71 0 - 9.5-9.9 QG2 VAL 73 - HB2 LEU 97 far 0 43 0 - 9.7-10.1 QD2 LEU 95 - HB2 LEU 79 far 0 100 0 - 9.7-10.3 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 3.0-3.0 3.0=100 HA VAL 80 + HB3 LEU 79 OK 99 99 100 100 4.2-4.3 8744/3.0=97, ~6860=76...(15) HD2 ARG 109 + HB3 LEU 79 OK 49 65 75 100 6.6-7.2 2390/3.1=44, ~9275=43...(23) HA LEU 79 - HB2 LEU 126 far 5 48 10 - 6.8-8.2 HA VAL 80 - HB2 LEU 126 far 0 45 0 - 7.8-8.7 HB2 TYR 70 - HB3 LEU 79 far 0 99 0 - 8.2-10.5 HB2 TYR 70 - HB2 LEU 126 far 0 45 0 - 9.5-12.6 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 9 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 0 65 0 - 5.8-7.7 HB2 LEU 79 - HB2 LEU 126 far 0 48 0 - 6.5-8.5 HG3 ARG 124 - HB2 LEU 126 far 0 42 0 - 6.6-7.5 HG3 ARG 109 - HB3 LEU 79 far 0 89 0 - 6.9-8.8 HD2 LYS 85 - HB2 LEU 126 far 0 23 0 - 9.1-12.0 HD3 LYS 85 - HB2 LEU 126 far 0 33 0 - 9.6-11.6 HB2 LEU 87 - HB3 LEU 79 far 0 71 0 - 9.8-12.9 HG3 ARG 124 - HB3 LEU 79 far 0 96 0 - 9.9-11.0 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 3 assignments used, quality = 1.00: * HG LEU 79 + HB3 LEU 79 OK 100 100 100 100 2.4-2.5 3.0=100 HG12 ILE 83 - HB3 LEU 79 far 0 95 0 - 6.4-6.6 HG LEU 79 - HB2 LEU 126 far 0 48 0 - 8.0-9.6 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 4 assignments used, quality = 1.00: * QD2 LEU 79 + HB3 LEU 79 OK 100 100 100 100 2.3-2.4 3.1=100 QD1 LEU 126 + HB2 LEU 126 OK 43 43 100 100 1.9-2.8 3.1=100 QD1 LEU 126 - HB3 LEU 79 far 0 97 0 - 4.8-5.5 QD2 LEU 79 - HB2 LEU 126 far 0 48 0 - 7.1-8.8 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 12 assignments used, quality = 1.00: * QD1 LEU 79 + HB3 LEU 79 OK 100 100 100 100 3.2-3.2 3.1=100 QD2 LEU 126 + HB2 LEU 126 OK 45 45 100 100 1.9-3.1 3.1=100 QG2 THR 74 - HB2 LEU 126 far 0 48 0 - 4.8-5.9 QG1 VAL 80 - HB3 LEU 79 far 0 99 0 - 5.3-5.4 QG2 VAL 73 - HB3 LEU 79 far 0 68 0 - 5.4-5.6 QD1 ILE 136 - HB3 LEU 79 far 0 76 0 - 5.5-5.8 QG2 THR 74 - HB3 LEU 79 far 0 100 0 - 5.9-6.2 QG1 VAL 80 - HB2 LEU 126 far 0 45 0 - 6.4-7.1 QD2 LEU 126 - HB3 LEU 79 far 0 99 0 - 7.0-7.8 QD1 LEU 79 - HB2 LEU 126 far 0 48 0 - 7.6-8.9 QG2 VAL 73 - HB2 LEU 126 far 0 26 0 - 8.0-9.2 QD1 ILE 136 - HB2 LEU 126 far 0 30 0 - 9.8-10.9 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 3.2-3.3 3.7=100 HA VAL 80 + HG LEU 79 OK 99 99 100 100 3.3-3.6 8744=97, ~6860=87...(17) HD2 ARG 109 + HG LEU 79 OK 65 65 100 100 4.3-5.1 1.8/11019=48, ~9275=47...(21) HA LEU 79 - HG LEU 87 far 0 89 0 - 8.4-8.6 HA VAL 80 - HG LEU 87 far 0 86 0 - 8.9-10.7 HB2 TYR 70 - HG LEU 79 far 0 99 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 2383 from aliabs.peaks (1.59, 1.31, 26.38 ppm; 5.57 A): 4 out of 7 assignments used, quality = 1.00: * HB2 LEU 79 + HG LEU 79 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 ARG 109 + HG LEU 79 OK 84 89 95 100 4.5-6.4 ~2400=41, ~2392=40...(21) HB2 LEU 87 + HG LEU 87 OK 57 57 100 100 2.5-3.0 3.0=100 HD3 LYS 85 + HG LEU 87 OK 46 66 70 99 3.3-7.2 ~10051=46, ~10041=35...(14) HD2 LYS 85 - HG LEU 87 poor 14 48 30 - 4.1-6.9 HB2 LEU 126 - HG LEU 79 far 0 65 0 - 8.0-9.6 HB2 LEU 87 - HG LEU 79 far 0 71 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 2384 from aliabs.peaks (1.55, 1.31, 26.38 ppm; 5.24 A): 7 out of 12 assignments used, quality = 1.00: * HB3 LEU 79 + HG LEU 79 OK 100 100 100 100 2.4-2.5 3.0=100 QB ALA 135 + HG LEU 79 OK 95 97 100 98 5.0-5.3 8745/8744=69...(10) HG2 ARG 109 + HG LEU 79 OK 94 95 100 99 3.4-5.3 2392/2.1=46, 2400/2.1=46...(22) HD2 LYS 76 + HG LEU 87 OK 79 88 90 100 4.5-6.7 8662/2.1=98, ~8665=85...(22) HG3 LYS 76 + HG LEU 87 OK 76 76 100 100 2.3-4.7 ~9944=78, 11568/11566=77...(25) HG3 ARG 109 + HG LEU 79 OK 57 60 95 99 4.5-6.4 ~2400=39, ~2392=37...(21) HG3 LYS 85 + HG LEU 87 OK 37 68 55 100 2.4-5.6 ~10065=65, 10978/2.1=43...(28) HD3 LYS 85 - HG LEU 87 poor 11 57 20 - 3.3-7.2 HD2 LYS 85 - HG LEU 87 far 7 74 10 - 4.1-6.9 QB ALA 135 - HG LEU 87 far 0 83 0 - 7.8-10.0 HB2 LEU 126 - HG LEU 79 far 0 85 0 - 8.0-9.6 HG3 LYS 85 - HG LEU 79 far 0 83 0 - 9.4-9.8 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 4 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 - 6.7-7.4 QD1 LEU 126 - HG LEU 87 far 0 83 0 - 9.4-9.9 QD2 LEU 64 - HG LEU 79 far 0 89 0 - 9.6-10.2 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 14 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 4.9-5.2 3.2/8744=82, 8760=81...(14) QD1 ILE 136 + HG LEU 79 OK 69 76 100 91 3.9-4.2 9595/10979=80...(9) QG2 VAL 73 + HG LEU 79 OK 68 68 100 100 5.3-5.6 ~8739=68, ~8591=63...(19) QD1 LEU 72 - HG LEU 87 far 5 48 10 - 5.7-8.2 QG2 VAL 73 - HG LEU 87 far 0 55 0 - 6.0-7.3 QG2 THR 74 - HG LEU 79 far 0 100 0 - 7.5-7.8 QD2 LEU 72 - HG LEU 87 far 0 86 0 - 7.9-10.3 QD1 LEU 79 - HG LEU 87 far 0 89 0 - 8.0-8.3 QG1 VAL 80 - HG LEU 87 far 0 86 0 - 8.3-10.3 QD2 LEU 95 - HG LEU 87 far 0 89 0 - 8.7-11.2 QD2 LEU 126 - HG LEU 79 far 0 99 0 - 8.8-9.5 QG2 THR 74 - HG LEU 87 far 0 89 0 - 9.5-10.5 QD2 LEU 126 - HG LEU 87 far 0 86 0 - 9.7-10.4 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 4 assignments used, quality = 1.00: * HA LEU 79 + QD2 LEU 79 OK 100 100 100 100 3.8-3.9 3.8=100 HD2 ARG 109 + QD2 LEU 79 OK 61 65 100 93 3.2-4.2 3.0/2392=29, 5.2/8728=26...(20) HA VAL 80 - QD2 LEU 79 far 0 99 0 - 4.5-4.7 HB2 TYR 70 - QD2 LEU 79 far 0 99 0 - 7.1-8.9 Violated in 0 structures by 0.00 A. Peak 2391 from aliabs.peaks (1.59, 0.64, 26.93 ppm; 3.93 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 79 + QD2 LEU 79 OK 100 100 100 100 2.2-2.3 3.1=100 HG3 ARG 109 - QD2 LEU 79 far 0 89 0 - 4.6-5.5 HB2 LEU 126 - QD2 LEU 79 far 0 65 0 - 7.1-8.8 HG LEU 108 - QD2 LEU 79 far 0 96 0 - 8.9-9.4 HB2 LEU 87 - QD2 LEU 79 far 0 71 0 - 9.3-11.9 HG3 ARG 124 - QD2 LEU 79 far 0 96 0 - 9.7-10.7 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 8 assignments used, quality = 1.00: * HB3 LEU 79 + QD2 LEU 79 OK 100 100 100 100 2.3-2.4 3.1=100 HG2 ARG 109 + QD2 LEU 79 OK 88 95 95 98 3.2-4.1 2400/2.1=36, 3.9/8728=31...(27) HG3 ARG 109 - QD2 LEU 79 far 0 60 0 - 4.6-5.5 QB ALA 135 - QD2 LEU 79 far 0 97 0 - 5.5-5.8 HB2 LEU 126 - QD2 LEU 79 far 0 85 0 - 7.1-8.8 HB2 GLU 122 - QD2 LEU 79 far 0 83 0 - 9.5-10.9 HG3 LYS 85 - QD2 LEU 79 far 0 83 0 - 9.8-10.1 HG3 LYS 76 - QD2 LEU 79 far 0 90 0 - 9.9-10.1 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 2 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 - 4.9-5.1 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 7 assignments used, quality = 1.00: * QD1 LEU 79 + QD2 LEU 79 OK 100 100 100 100 1.9-2.0 2.1=100 QD1 ILE 136 - QD2 LEU 79 far 0 76 0 - 3.7-4.0 QG2 VAL 73 - QD2 LEU 79 far 0 68 0 - 4.8-4.9 QG1 VAL 80 - QD2 LEU 79 far 0 99 0 - 5.3-5.6 QG2 THR 74 - QD2 LEU 79 far 0 100 0 - 6.0-6.4 QD2 LEU 126 - QD2 LEU 79 far 0 99 0 - 7.7-8.4 QD2 LEU 95 - QD2 LEU 79 far 0 100 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 2398 from aliabs.peaks (3.14, 0.80, 22.65 ppm; 3.19 A): 1 out of 14 assignments used, quality = 0.93: * HA LEU 79 + QD1 LEU 79 OK 93 100 100 93 2.0-2.2 2361=58, 8794/9982=23...(15) HB2 TYR 70 - QG2 THR 74 far 8 84 10 - 3.1-4.5 HD2 ARG 109 - QD1 LEU 79 far 3 65 5 - 3.2-4.4 HA VAL 80 - QD1 LEU 79 far 0 99 0 - 4.2-4.6 HA LEU 79 - QG2 THR 74 far 0 87 0 - 5.4-5.7 HB3 ASN 96 - QD2 LEU 95 far 0 72 0 - 5.8-6.2 HB2 TYR 70 - QD2 LEU 95 far 0 96 0 - 6.5-7.9 HB2 TYR 70 - QD2 LEU 72 far 0 72 0 - 6.5-7.6 HB2 TYR 70 - QD1 LEU 79 far 0 99 0 - 6.8-8.6 HB3 ASN 96 - QD2 LEU 72 far 0 50 0 - 8.3-9.0 HA VAL 80 - QG2 THR 74 far 0 84 0 - 8.7-9.0 HB3 PHE 106 - QD1 LEU 79 far 0 89 0 - 9.0-9.5 HA LEU 79 - QD2 LEU 95 far 0 98 0 - 9.2-9.7 HA LEU 79 - QD2 LEU 72 far 0 75 0 - 9.5-9.7 Violated in 0 structures by 0.00 A. Peak 2399 from aliabs.peaks (1.59, 0.80, 22.65 ppm; 3.34 A): 2 out of 21 assignments used, quality = 1.00: * HB2 LEU 79 + QD1 LEU 79 OK 100 100 100 100 2.3-2.4 3.1=100 HG3 ARG 124 + QG2 THR 74 OK 43 80 60 89 3.2-4.4 3.0/9481=40...(9) HG3 ARG 109 - QD1 LEU 79 far 9 89 10 - 3.5-4.8 HB2 LEU 126 - QG2 THR 74 far 0 51 0 - 4.8-5.9 HB2 LEU 79 - QG2 THR 74 far 0 87 0 - 5.1-5.5 HB2 LEU 97 - QD2 LEU 95 far 0 94 0 - 6.5-6.7 HB2 LEU 66 - QD2 LEU 95 far 0 89 0 - 6.5-6.9 HG LEU 108 - QD2 LEU 95 far 0 92 0 - 6.7-7.3 HB2 LEU 87 - QD1 LEU 79 far 0 71 0 - 6.9-9.6 HG LEU 108 - QD1 LEU 79 far 0 96 0 - 7.0-7.4 HB2 LEU 126 - QD1 LEU 79 far 0 65 0 - 7.6-8.9 HB2 LEU 87 - QD2 LEU 72 far 0 46 0 - 8.0-10.5 HB2 LEU 87 - QD2 LEU 95 far 0 67 0 - 8.9-11.3 HB2 LEU 87 - QG2 THR 74 far 0 55 0 - 9.0-11.7 HB2 LEU 66 - QD2 LEU 72 far 0 65 0 - 9.2-9.4 HB2 LEU 66 - QG2 THR 74 far 0 77 0 - 9.4-9.9 HD2 LYS 85 - QD1 LEU 79 far 0 60 0 - 9.4-10.5 HD3 LYS 85 - QD1 LEU 79 far 0 81 0 - 9.5-10.7 HB2 LEU 97 - QD2 LEU 72 far 0 70 0 - 9.5-9.9 HB2 LEU 79 - QD2 LEU 95 far 0 98 0 - 9.7-10.3 HG LEU 108 - QD2 LEU 72 far 0 68 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 2400 from aliabs.peaks (1.55, 0.80, 22.65 ppm; 3.42 A): 2 out of 26 assignments used, quality = 1.00: * HB3 LEU 79 + QD1 LEU 79 OK 100 100 100 100 3.2-3.2 3.1=100 HG2 ARG 109 + QD1 LEU 79 OK 85 95 95 95 2.3-3.8 3.9/9271=35, 2392/2.1=26...(24) HG3 ARG 109 - QD1 LEU 79 poor 18 60 30 - 3.5-4.8 HB2 LEU 126 - QG2 THR 74 far 0 68 0 - 4.8-5.9 QB ALA 135 - QD1 LEU 79 far 0 97 0 - 5.2-5.5 HB3 LEU 79 - QG2 THR 74 far 0 87 0 - 5.9-6.2 HD2 LYS 76 - QD2 LEU 72 far 0 74 0 - 6.3-6.4 HB2 LEU 29 - QD2 LEU 95 far 0 88 0 - 6.4-7.2 HG3 LYS 76 - QD2 LEU 72 far 0 62 0 - 6.6-6.7 HG2 LYS 93 - QD2 LEU 72 far 0 71 0 - 6.8-8.0 HG2 LYS 93 - QD2 LEU 95 far 0 95 0 - 7.0-7.2 HG3 LYS 76 - QD1 LEU 79 far 0 90 0 - 7.6-7.9 HD2 LYS 76 - QG2 THR 74 far 0 86 0 - 7.6-8.4 HB2 LEU 126 - QD1 LEU 79 far 0 85 0 - 7.6-8.9 HG3 LYS 76 - QG2 THR 74 far 0 74 0 - 7.6-7.8 HB2 LEU 29 - QD2 LEU 72 far 0 64 0 - 7.8-8.7 HG3 LYS 76 - QD2 LEU 95 far 0 86 0 - 7.9-8.5 HG3 LYS 85 - QD1 LEU 79 far 0 83 0 - 7.9-8.2 HB2 GLU 122 - QG2 THR 74 far 0 66 0 - 8.2-9.7 HD2 LYS 76 - QD2 LEU 95 far 0 97 0 - 8.8-9.3 HD2 LYS 85 - QD1 LEU 79 far 0 89 0 - 9.4-10.5 HD3 LYS 85 - QD1 LEU 79 far 0 71 0 - 9.5-10.7 QB ALA 135 - QG2 THR 74 far 0 81 0 - 9.5-9.9 HD2 LYS 76 - QD1 LEU 79 far 0 100 0 - 9.6-10.1 HG2 ARG 109 - QG2 THR 74 far 0 78 0 - 9.7-11.2 HG3 LYS 85 - QG2 THR 74 far 0 66 0 - 9.8-10.4 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 11 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 76 95 95 85 3.0-3.6 4.4/9937=18, ~2542=15...(19) QB ALA 104 - QD2 LEU 95 far 0 89 0 - 7.2-7.6 HG LEU 79 - QG2 THR 74 far 0 87 0 - 7.5-7.8 HG LEU 87 - QD2 LEU 72 far 0 75 0 - 7.9-10.3 HG LEU 87 - QD1 LEU 79 far 0 100 0 - 8.0-8.3 QB ALA 104 - QD1 LEU 79 far 0 93 0 - 8.5-8.9 HG LEU 87 - QD2 LEU 95 far 0 98 0 - 8.7-11.2 HG2 LYS 85 - QD1 LEU 79 far 0 68 0 - 8.8-9.2 HG LEU 87 - QG2 THR 74 far 0 87 0 - 9.5-10.5 QB ALA 104 - QD2 LEU 72 far 0 65 0 - 9.6-9.9 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 12 assignments used, quality = 1.00: * QD2 LEU 79 + QD1 LEU 79 OK 100 100 100 100 1.9-2.0 2.1=100 QD1 LEU 126 + QG2 THR 74 OK 77 81 100 95 1.9-2.4 4304=45, 9492/2.1=33...(26) QD2 LEU 64 - QD2 LEU 95 far 0 84 0 - 4.9-5.5 QD1 LEU 126 - QD1 LEU 79 far 0 97 0 - 5.8-6.4 QD2 LEU 79 - QG2 THR 74 far 0 87 0 - 6.0-6.4 QD2 LEU 64 - QD1 LEU 79 far 0 89 0 - 6.4-6.9 QD1 ILE 56 - QD2 LEU 95 far 0 92 0 - 8.1-8.9 QD2 LEU 64 - QD2 LEU 72 far 0 61 0 - 8.2-8.4 QD1 LEU 126 - QD2 LEU 72 far 0 69 0 - 8.2-8.5 QD2 LEU 64 - QG2 THR 74 far 0 72 0 - 9.0-9.4 QD2 LEU 79 - QD2 LEU 95 far 0 98 0 - 9.1-9.7 QD1 LEU 126 - QD2 LEU 95 far 0 93 0 - 9.4-9.9 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 2.8-2.8 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 - 8.9-10.0 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 2.3-2.4 3.2=100 QD1 LEU 79 - HA VAL 80 far 0 99 0 - 4.2-4.6 QD2 LEU 126 - HA VAL 80 far 0 100 0 - 8.5-8.9 QG2 THR 74 - HA VAL 80 far 0 99 0 - 8.7-9.0 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 2.4-2.4 3.2=100 QG2 ILE 136 - HA VAL 80 far 0 96 0 - 7.1-7.3 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 2.7-2.9 2505=79, 3.2/8742=64...(17) 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 - 5.9-6.0 HB2 TYR 70 - HB3 MET 68 far 0 76 0 - 7.0-8.9 HB3 ASN 96 - HB3 MET 68 far 0 78 0 - 7.1-8.1 HD2 ARG 145 - HB2 ARG 141 far 0 85 0 - 8.9-17.8 HD2 ARG 109 - HB VAL 80 far 0 85 0 - 9.0-9.5 HD3 ARG 145 - HB2 ARG 141 far 0 87 0 - 9.5-16.5 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): 2 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 82 85 100 96 1.9-2.0 8430/1.8=46...(17) QD1 LEU 95 - HB3 MET 68 far 0 62 0 - 3.6-4.1 QD2 LEU 72 - HB3 MET 68 far 0 76 0 - 4.1-4.4 QD1 LEU 79 - HB VAL 80 far 0 99 0 - 6.0-6.3 QD2 LEU 126 - HB VAL 80 far 0 100 0 - 6.7-7.1 QG2 THR 74 - HB VAL 80 far 0 99 0 - 8.1-8.4 QG2 THR 74 - HB3 MET 68 far 0 88 0 - 9.0-9.2 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 0 73 0 - 4.4-4.9 QD1 LEU 97 - HB3 MET 68 far 0 84 0 - 6.0-6.6 QG2 ILE 136 - HB2 ARG 141 far 0 91 0 - 6.8-8.6 HB2 LEU 64 - HB3 MET 68 far 0 81 0 - 6.9-8.5 QG2 ILE 56 - HB3 MET 68 far 0 76 0 - 8.1-8.8 QG1 VAL 63 - HB3 MET 68 far 0 56 0 - 8.2-8.9 HB2 LEU 108 - HB3 MET 68 far 0 62 0 - 9.1-9.5 QG2 ILE 136 - HB VAL 80 far 0 96 0 - 9.4-9.6 QD1 ILE 101 - HB3 MET 68 far 0 82 0 - 9.5-9.9 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 3 assignments used, quality = 1.00: * H GLU 81 + HB VAL 80 OK 100 100 100 100 2.4-2.5 4.7=100 H PHE 67 + HB3 MET 68 OK 60 60 100 99 5.0-5.1 3.6/6673=88...(10) H ASP 30 - HB3 MET 68 far 0 58 0 - 6.9-8.0 Violated in 0 structures by 0.00 A. Peak 2420 from aliabs.peaks (3.13, 0.81, 21.79 ppm; 3.55 A): 1 out of 13 assignments used, quality = 1.00: * HA VAL 80 + QG1 VAL 80 OK 100 100 100 100 2.3-2.4 3.2=100 HB2 TYR 70 - QG2 THR 74 far 5 52 10 - 3.1-4.5 HA LEU 79 - QG2 THR 74 far 0 61 0 - 5.4-5.7 HA LEU 79 - QG1 VAL 80 far 0 99 0 - 6.1-6.2 HB2 TYR 70 - QD2 LEU 72 far 0 38 0 - 6.5-7.6 HA LEU 79 - QD2 LEU 126 far 0 93 0 - 6.9-7.8 HD2 ARG 109 - QG1 VAL 80 far 0 85 0 - 7.0-7.6 HB2 TYR 70 - QD2 LEU 126 far 0 84 0 - 7.3-10.0 HA TYR 119 - QG2 THR 74 far 0 35 0 - 7.8-8.2 HB3 ASN 96 - QD2 LEU 72 far 0 40 0 - 8.3-9.0 HA VAL 80 - QD2 LEU 126 far 0 96 0 - 8.5-8.9 HA VAL 80 - QG2 THR 74 far 0 64 0 - 8.7-9.0 HA LEU 79 - QD2 LEU 72 far 0 45 0 - 9.5-9.7 Violated in 0 structures by 0.00 A. Peak 2421 from aliabs.peaks (1.83, 0.81, 21.79 ppm; 2.66 A): 2 out of 13 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 72 + QD2 LEU 72 OK 32 34 100 96 2.2-2.3 3.2=58, 3.4/6748=24...(25) HB2 ARG 124 - QG2 THR 74 far 0 51 0 - 3.3-3.9 HB3 MET 68 - QD2 LEU 72 far 0 47 0 - 4.1-4.4 HB2 ARG 124 - QD2 LEU 126 far 0 82 0 - 4.5-5.3 HB2 LYS 93 - QD2 LEU 72 far 0 41 0 - 5.3-6.1 HB3 LEU 72 - QG2 THR 74 far 0 46 0 - 6.4-6.6 HB VAL 80 - QD2 LEU 126 far 0 96 0 - 6.7-7.1 HB VAL 80 - QG2 THR 74 far 0 64 0 - 8.1-8.4 HD3 LYS 86 - QG1 VAL 80 far 0 63 0 - 8.2-9.3 HB3 MET 68 - QG2 THR 74 far 0 62 0 - 9.0-9.2 HB3 LEU 72 - QD2 LEU 126 far 0 76 0 - 9.1-10.5 HD3 LYS 34 - QG2 THR 74 far 0 33 0 - 9.9-11.6 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 10 assignments used, quality = 1.00: * QG2 VAL 80 + QG1 VAL 80 OK 100 100 100 100 2.0-2.1 2.1=100 QG2 VAL 80 - QD2 LEU 126 far 0 96 0 - 6.4-6.7 QG2 ILE 136 - QG1 VAL 80 far 0 96 0 - 6.6-6.9 QD1 LEU 97 - QD2 LEU 72 far 0 43 0 - 6.9-7.2 QG2 VAL 80 - QG2 THR 74 far 0 64 0 - 6.9-7.2 QD2 LEU 29 - QD2 LEU 72 far 0 36 0 - 7.0-7.6 HB2 LEU 108 - QD2 LEU 72 far 0 30 0 - 8.5-8.9 HB2 LEU 64 - QD2 LEU 72 far 0 42 0 - 9.0-10.5 QD1 ILE 101 - QD2 LEU 72 far 0 42 0 - 9.4-9.7 HB2 LEU 108 - QG2 THR 74 far 0 41 0 - 9.4-9.7 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 2.4-2.4 2409=88, 2.8/6865=44...(12) HA LEU 79 - QG2 VAL 80 far 0 99 0 - 4.9-5.0 HD2 ARG 109 - QG2 VAL 80 far 0 85 0 - 6.3-6.5 HB2 TYR 70 - QG2 VAL 80 far 0 90 0 - 9.8-11.8 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 - 8.3-8.8 HD3 LYS 86 - QG2 VAL 80 far 0 63 0 - 9.8-10.8 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 2.0-2.1 2.1=100 QD1 LEU 79 - QG2 VAL 80 far 0 99 0 - 4.5-4.8 QD2 LEU 126 - QG2 VAL 80 far 0 100 0 - 6.4-6.7 QG2 THR 74 - QG2 VAL 80 far 0 99 0 - 6.9-7.2 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 - 7.7-8.3 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): 2 out of 5 assignments used, quality = 1.00: * HB2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.5-2.8 3.0=100 HB3 GLU 81 + HA GLU 81 OK 96 96 100 100 2.9-3.0 3.0=100 HD2 LYS 36 - HA GLU 37 far 4 89 5 - 2.8-6.4 HB2 LYS 85 - HA GLU 81 far 0 83 0 - 5.7-6.5 HB3 ARG 35 - HA GLU 37 far 0 49 0 - 7.2-8.4 Violated in 0 structures by 0.00 A. Peak 2434 from aliabs.peaks (1.73, 4.03, 58.92 ppm; 3.96 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 GLU 81 + HA GLU 81 OK 96 96 100 100 2.5-2.8 3.0=100 HD2 LYS 36 - HA GLU 37 far 9 90 10 - 2.8-6.4 HB2 LYS 85 - HA GLU 81 far 0 99 0 - 5.7-6.5 HD2 LYS 86 - HA GLU 81 far 0 68 0 - 7.4-8.4 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 3.3-3.5 3.7=100 Violated in 0 structures by 0.00 A. Peak 2436 from aliabs.peaks (2.29, 4.03, 58.92 ppm; 4.21 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.0-2.3 3.7=100 HG2 GLU 131 - HA GLU 81 far 0 85 0 - 6.9-7.1 HG2 GLU 120 - HA GLU 81 far 0 97 0 - 9.5-11.1 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 2.6-2.8 2553=100, 1.8/2561=79...(10) HB3 ASP 40 + HA GLU 37 OK 48 49 100 98 2.5-3.2 1.8/877=78, 4.4/6289=40...(11) Violated in 0 structures by 0.00 A. Peak 2440 from aliabs.peaks (2.79, 4.03, 58.92 ppm; 4.72 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ASN 84 + HA GLU 81 OK 100 100 100 100 4.0-4.4 2561=100, 1.8/2553=90...(9) HB2 ASP 41 + HA GLU 37 OK 46 70 100 65 3.9-4.9 3.8/6289=50, 796/4.9=25, 3810=5 HB3 ASP 41 - HA GLU 37 far 4 89 5 - 5.0-6.3 HB2 PHE 38 - HA GLU 37 far 0 56 0 - 5.6-6.1 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 6 assignments used, quality = 1.00: * H GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.1-2.3 4.0=100 H GLU 81 + HB3 GLU 81 OK 87 87 100 100 2.8-3.2 4.0=100 H ASP 30 - HD2 LYS 36 far 0 60 0 - 7.5-11.0 QD PHE 43 - HD2 LYS 36 far 0 80 0 - 8.7-10.8 H GLU 81 - HB3 ARG 109 far 0 39 0 - 9.5-11.1 QD TYR 115 - HB3 ARG 109 far 0 27 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 2442 from aliabs.peaks (4.03, 1.74, 29.11 ppm; 3.73 A): 2 out of 7 assignments used, quality = 1.00: * HA GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.5-2.8 3.0=100 HA GLU 81 + HB3 GLU 81 OK 87 87 100 100 2.9-3.0 3.0=100 HA GLU 37 - HD2 LYS 36 far 5 92 5 - 2.8-6.4 HD2 PRO 33 - HD2 LYS 36 far 0 62 0 - 6.4-9.3 HB THR 107 - HB3 ARG 109 far 0 39 0 - 6.7-7.4 HB2 SER 103 - HB3 ARG 109 far 0 30 0 - 7.6-8.9 HA LYS 24 - HD2 LYS 36 far 0 64 0 - 8.5-11.6 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 6 assignments used, quality = 1.00: * HG2 GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.3-2.8 3.0=100 HG2 GLU 81 + HB3 GLU 81 OK 87 87 100 100 2.2-2.6 3.0=100 HG LEU 29 - HD2 LYS 36 far 0 91 0 - 8.3-10.8 HG2 GLN 111 - HB3 ARG 109 far 0 22 0 - 8.5-9.4 HB2 GLU 75 - HB3 GLU 81 far 0 59 0 - 9.2-9.4 HB2 GLU 75 - HB2 GLU 81 far 0 76 0 - 9.9-10.4 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 11 assignments used, quality = 1.00: * HG3 GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.7-2.9 3.0=100 HG3 GLU 81 + HB3 GLU 81 OK 87 87 100 100 2.7-3.0 3.0=100 HB3 MET 113 - HB3 ARG 109 far 0 26 0 - 5.5-6.1 HG2 GLU 131 - HB2 GLU 81 far 0 85 0 - 7.5-7.7 HG2 GLU 120 - HB2 GLU 81 far 0 97 0 - 7.6-9.1 HG3 GLU 120 - HB2 GLU 81 far 0 100 0 - 8.0-8.9 HG2 GLU 120 - HB3 GLU 81 far 0 82 0 - 8.3-9.4 HG2 GLU 131 - HB3 GLU 81 far 0 68 0 - 8.7-9.0 HG3 GLU 120 - HB3 GLU 81 far 0 86 0 - 9.0-10.0 HG3 GLU 75 - HB3 GLU 81 far 0 86 0 - 9.1-9.4 HG2 GLU 90 - HB3 GLU 81 far 0 66 0 - 9.3-10.9 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 3.2-3.6 4.6=100 H VAL 82 + HB3 GLU 81 OK 87 87 100 100 2.3-2.4 4.6=100 H VAL 82 - HB3 ARG 109 far 0 39 0 - 8.1-10.0 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 6 assignments used, quality = 1.00: * H GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.8-3.2 4.0=100 H GLU 81 + HB2 GLU 81 OK 87 87 100 100 2.1-2.3 4.0=100 H ASP 30 - HD2 LYS 36 far 0 62 0 - 7.5-11.0 QD PHE 43 - HD2 LYS 36 far 0 83 0 - 8.7-10.8 H GLU 81 - HB3 ARG 109 far 0 65 0 - 9.5-11.1 QD TYR 115 - HB3 ARG 109 far 0 45 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 2449 from aliabs.peaks (4.03, 1.73, 29.11 ppm; 3.76 A): 2 out of 8 assignments used, quality = 1.00: * HA GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.9-3.0 3.0=100 HA GLU 81 + HB2 GLU 81 OK 87 87 100 100 2.5-2.8 3.0=100 HA GLU 37 - HD2 LYS 36 far 5 94 5 - 2.8-6.4 HD2 PRO 33 - HD2 LYS 36 far 0 65 0 - 6.4-9.3 HB THR 107 - HB3 ARG 109 far 0 64 0 - 6.7-7.4 HB2 SER 103 - HB3 ARG 109 far 0 51 0 - 7.6-8.9 HA LYS 24 - HD2 LYS 36 far 0 67 0 - 8.5-11.6 HA LYS 114 - HB3 ARG 109 far 0 32 0 - 9.5-11.1 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 6 assignments used, quality = 1.00: * HG2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.2-2.6 3.0=100 HG2 GLU 81 + HB2 GLU 81 OK 87 87 100 100 2.3-2.8 3.0=100 HG LEU 29 - HD2 LYS 36 far 0 94 0 - 8.3-10.8 HG2 GLN 111 - HB3 ARG 109 far 0 38 0 - 8.5-9.4 HB2 GLU 75 - HB3 GLU 81 far 0 76 0 - 9.2-9.4 HB2 GLU 75 - HB2 GLU 81 far 0 59 0 - 9.9-10.4 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 11 assignments used, quality = 1.00: * HG3 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.7-3.0 3.0=100 HG3 GLU 81 + HB2 GLU 81 OK 87 87 100 100 2.7-2.9 3.0=100 HB3 MET 113 - HB3 ARG 109 far 0 43 0 - 5.5-6.1 HG2 GLU 131 - HB2 GLU 81 far 0 68 0 - 7.5-7.7 HG2 GLU 120 - HB2 GLU 81 far 0 82 0 - 7.6-9.1 HG3 GLU 120 - HB2 GLU 81 far 0 86 0 - 8.0-8.9 HG2 GLU 120 - HB3 GLU 81 far 0 97 0 - 8.3-9.4 HG2 GLU 131 - HB3 GLU 81 far 0 85 0 - 8.7-9.0 HG3 GLU 120 - HB3 GLU 81 far 0 100 0 - 9.0-10.0 HG3 GLU 75 - HB3 GLU 81 far 0 100 0 - 9.1-9.4 HG2 GLU 90 - HB3 GLU 81 far 0 83 0 - 9.3-10.9 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 2.3-2.4 4.6=100 H VAL 82 + HB2 GLU 81 OK 87 87 100 100 3.2-3.6 4.6=100 H VAL 82 - HB3 ARG 109 far 0 65 0 - 8.1-10.0 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 4.5-4.6 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 3.3-3.5 3.7=100 Violated in 0 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 2.3-2.8 3.0=100 HB3 GLU 81 + HG2 GLU 81 OK 96 96 100 100 2.2-2.6 3.0=100 HB2 LYS 85 - HG2 GLU 81 far 0 83 0 - 5.6-6.3 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 2.2-2.6 3.0=100 HB2 GLU 81 + HG2 GLU 81 OK 96 96 100 100 2.3-2.8 3.0=100 HB2 LYS 85 - HG2 GLU 81 far 0 99 0 - 5.6-6.3 HD2 LYS 86 - HG2 GLU 81 far 0 68 0 - 9.5-10.7 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 5 assignments used, quality = 1.00: * HG3 GLU 81 + HG2 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 131 - HG2 GLU 81 far 0 85 0 - 9.5-9.9 HG3 GLU 75 - HG2 GLU 81 far 0 100 0 - 9.5-10.2 HG2 GLU 90 - HG2 GLU 81 far 0 83 0 - 9.9-11.4 HG2 GLU 120 - HG2 GLU 81 far 0 97 0 - 10.0-10.9 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 4.0-4.3 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 2.0-2.3 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 2.7-2.9 3.0=100 HB3 GLU 81 + HG3 GLU 81 OK 96 96 100 100 2.7-3.0 3.0=100 HB2 LYS 85 - HG3 GLU 81 far 0 83 0 - 5.1-6.4 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 2.7-3.0 3.0=100 HB2 GLU 81 + HG3 GLU 81 OK 96 96 100 100 2.7-2.9 3.0=100 HB2 LYS 85 - HG3 GLU 81 far 0 99 0 - 5.1-6.4 HD2 LYS 86 - HG3 GLU 81 far 0 68 0 - 8.3-9.8 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 1 assignment used, quality = 1.00: * HG2 GLU 81 + HG3 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 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 5 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 - 7.9-8.3 HB2 ARG 109 - HA VAL 82 far 0 100 0 - 7.9-10.5 HB2 LEU 69 - HA VAL 71 far 0 55 0 - 8.0-8.1 HG LEU 116 - HA VAL 71 far 0 51 0 - 9.7-10.3 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 2.4-2.5 2.4=100 QG1 VAL 82 - HA VAL 71 far 0 58 0 - 9.7-10.0 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 2.2-2.4 3.2=100 QG2 VAL 82 - HA VAL 71 far 0 58 0 - 7.8-8.1 QD2 LEU 132 - HA VAL 82 far 0 63 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 2476 from aliabs.peaks (1.72, 2.99, 66.39 ppm; 4.27 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 85 + HA VAL 82 OK 100 100 100 100 2.9-4.2 2580=74, 6959/6949=62...(9) HB3 GLU 81 + HA VAL 82 OK 98 99 100 100 3.8-4.0 11567/2492=45...(25) HB2 GLU 81 - HA VAL 82 far 0 83 0 - 5.3-5.5 HD2 LYS 86 - HA VAL 82 far 0 87 0 - 6.1-6.6 HB3 ARG 109 - HA VAL 82 far 0 100 0 - 8.2-10.1 HG3 ARG 89 - HA VAL 82 far 0 99 0 - 9.1-11.6 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 6 assignments used, quality = 1.00: HB3 LYS 76 + HA VAL 82 OK 99 99 100 100 4.2-4.5 8801/2492=75, ~8655=45...(23) * HB3 LYS 85 + HA VAL 82 OK 89 100 90 99 4.5-5.5 1.8/2580=70...(11) HB3 LYS 76 - HA VAL 71 far 0 55 0 - 8.3-8.8 HG LEU 69 - HA VAL 71 far 0 56 0 - 8.4-8.7 HG LEU 69 - HA VAL 82 far 0 99 0 - 9.7-10.2 HB3 LEU 126 - HA VAL 82 far 0 100 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 2478 from aliabs.peaks (3.14, 1.39, 30.17 ppm; 5.06 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 79 + HB VAL 82 OK 100 100 100 100 3.1-3.3 2364=100, 10006/2.1=93...(11) HD2 ARG 109 + HB2 ARG 109 OK 36 36 100 100 3.2-4.2 3.6=100 HA VAL 80 - HB VAL 82 poor 20 99 20 - 5.3-5.4 HB3 PHE 106 - HB2 ARG 109 far 0 52 0 - 5.6-7.4 HA LEU 79 - HB2 ARG 109 far 0 66 0 - 6.2-8.5 HA VAL 80 - HB2 ARG 109 far 0 63 0 - 7.1-8.7 HD2 ARG 109 - HB VAL 82 far 0 65 0 - 7.4-8.8 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 2.4-2.5 4.0=100 H VAL 82 - HB2 ARG 109 far 0 66 0 - 7.8-10.2 H LEU 66 - HB2 ARG 35 far 0 79 0 - 9.4-10.4 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 5 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 poor 12 62 20 - 3.6-6.2 HE3 LYS 36 - HB2 ARG 35 far 2 39 5 - 4.4-8.1 HB3 TYR 27 - HB2 ARG 35 far 0 56 0 - 4.8-7.5 HA VAL 82 - HB2 ARG 109 far 0 66 0 - 7.9-10.5 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 - 4.4-6.7 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 QG2 VAL 82 - HB2 ARG 109 far 0 66 0 - 6.5-8.8 QD2 LEU 132 - HB2 ARG 109 far 0 34 0 - 6.7-7.2 HG2 LYS 114 - HB2 ARG 109 far 0 61 0 - 7.3-9.8 QD2 LEU 132 - HB VAL 82 far 0 63 0 - 7.8-8.1 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 1 assignment used, quality = 1.00: * H VAL 82 + QG1 VAL 82 OK 100 100 100 100 3.7-3.8 4.0=100 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 2.4-2.5 2.4=100 HA VAL 71 - QG1 VAL 82 far 0 97 0 - 9.7-10.0 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 5 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 - 4.4-6.7 HG2 LYS 86 - QG1 VAL 82 far 0 100 0 - 6.6-7.0 HB2 LEU 69 - QG1 VAL 82 far 0 99 0 - 8.3-8.7 HG LEU 132 - QG1 VAL 82 far 0 93 0 - 9.1-9.5 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 1.9-1.9 2.1=100 QD2 LEU 132 - QG1 VAL 82 far 0 63 0 - 7.7-8.1 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 2.1-2.5 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 2.2-2.4 3.2=96, 2.9/6896=56...(22) HA VAL 71 - QG2 VAL 82 far 0 97 0 - 7.8-8.1 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 9 assignments used, quality = 1.00: * HB VAL 82 + QG2 VAL 82 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 109 - QG2 VAL 82 far 0 100 0 - 6.5-8.8 HB2 ARG 109 - HG2 LYS 114 far 0 90 0 - 7.3-9.8 HG LEU 116 - HG2 LYS 114 far 0 83 0 - 7.9-9.1 HB2 LEU 69 - QG2 VAL 82 far 0 99 0 - 8.1-8.5 HG2 LYS 86 - QG2 VAL 82 far 0 100 0 - 8.8-8.9 HG LEU 132 - HG2 LYS 114 far 0 80 0 - 9.3-11.9 HG LEU 132 - QG2 VAL 82 far 0 93 0 - 9.5-9.8 HG LEU 116 - QG2 VAL 82 far 0 96 0 - 9.7-10.4 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 1.9-1.9 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 3.8-3.9 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 2.8-2.8 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 2.3-2.4 2515=100, 2541/2503=40...(31) QG2 ILE 136 - HA ILE 83 far 0 60 0 - 6.4-6.8 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 2.6-2.8 3.8=100 HG LEU 79 - HA ILE 83 far 0 95 0 - 6.0-6.4 HG LEU 87 - HA ILE 83 far 0 97 0 - 6.1-8.0 HG2 LYS 85 - HA ILE 83 far 0 95 0 - 6.7-7.1 QB ALA 104 - HA ILE 83 far 0 65 0 - 9.0-9.8 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 2.6-2.9 3.8=100 HB2 LYS 86 - HA ILE 83 far 0 99 0 - 5.9-6.6 HB ILE 136 - HA ILE 83 far 0 99 0 - 7.8-8.2 HB2 ARG 89 - HA ILE 83 far 0 100 0 - 9.3-11.9 HB3 ARG 89 - HA ILE 83 far 0 60 0 - 9.6-11.9 HB2 ARG 140 - HA ILE 83 far 0 100 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 2503 from aliabs.peaks (0.68, 3.67, 64.81 ppm; 4.08 A increased from 3.63 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 83 + HA ILE 83 OK 100 100 100 100 3.8-3.9 2539=100, 2541/2515=85...(22) Violated in 0 structures by 0.00 A. Peak 2505 from aliabs.peaks (3.13, 1.77, 38.66 ppm; 4.80 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 80 + HB ILE 83 OK 100 100 100 100 2.7-2.9 2412=100, 8742/3.2=84...(17) HD2 ARG 109 - HB ILE 83 far 0 85 0 - 5.4-6.7 HA LEU 79 - HB ILE 83 far 0 99 0 - 5.7-6.0 HA ALA 105 - HB ILE 83 far 0 65 0 - 9.0-10.0 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 - 6.0-6.2 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 3.0-3.0 3.0=100 HG LEU 79 + HB ILE 83 OK 94 95 100 99 4.5-4.8 8744/2412=59...(15) HG2 LYS 85 - HB ILE 83 far 0 95 0 - 7.0-7.2 HG LEU 87 - HB ILE 83 far 0 97 0 - 7.7-9.8 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 4 assignments used, quality = 1.00: * HG13 ILE 83 + HB ILE 83 OK 100 100 100 100 2.5-2.7 3.0=100 HB ILE 136 - HB ILE 83 far 0 99 0 - 6.3-6.5 HB3 LEU 132 - HB ILE 83 far 0 98 0 - 7.5-7.7 HB2 LYS 86 - HB ILE 83 far 0 99 0 - 8.6-8.9 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 2.2-2.4 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 2.3-2.4 2500=98, 2503/2541=38...(31) 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 2.1-2.3 3.2=100 HG LEU 79 - QG2 ILE 83 far 0 95 0 - 4.9-5.1 HG2 LYS 85 - QG2 ILE 83 far 0 95 0 - 6.9-7.2 HG LEU 87 - QG2 ILE 83 far 0 97 0 - 7.3-9.1 QB ALA 104 - QG2 ILE 83 far 0 65 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 2519 from aliabs.peaks (1.93, 0.86, 16.44 ppm; 3.50 A): 1 out of 7 assignments used, quality = 1.00: * HG13 ILE 83 + QG2 ILE 83 OK 100 100 100 100 3.1-3.2 3.2=100 HB ILE 136 - QG2 ILE 83 far 0 99 0 - 4.0-4.3 HB2 LYS 86 - QG2 ILE 83 far 0 99 0 - 6.4-7.1 HB2 ARG 140 - QG2 ILE 83 far 0 100 0 - 6.5-7.3 HB3 LEU 132 - QG2 ILE 83 far 0 98 0 - 6.8-7.0 HB2 ARG 89 - QG2 ILE 83 far 0 100 0 - 10.0-12.1 HB3 ARG 89 - QG2 ILE 83 far 0 60 0 - 10.0-12.2 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 2.1-2.4 2541=100, 2.1/2518=45...(27) QD2 LEU 64 - QG2 ILE 83 far 0 63 0 - 9.7-10.4 Violated in 0 structures by 0.00 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 2.6-2.8 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 3.0-3.0 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 2.1-2.3 3.2=100 QG2 ILE 136 - HG12 ILE 83 far 0 60 0 - 4.9-5.6 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 5 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 99 0 - 6.0-6.7 HB3 LEU 132 - HG12 ILE 83 far 0 98 0 - 8.2-8.8 HB2 LYS 86 - HG12 ILE 83 far 0 99 0 - 8.4-9.3 HB2 ARG 140 - HG12 ILE 83 far 0 100 0 - 8.8-10.8 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 2 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 - 9.6-10.4 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 2.6-2.9 3.8=100 HA ILE 83 + HB2 LYS 86 OK 71 71 100 100 5.9-6.6 10011/3.0=100...(8) 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 2.5-2.7 3.0=100 HB2 PRO 12 + HG3 PRO 12 OK 52 52 100 100 2.3-2.7 2.3=100 HB2 PRO 12 + HG2 PRO 12 OK 27 27 100 100 2.3-3.0 2.3=100 HB3 ARG 55 - HG2 PRO 52 far 0 48 0 - 8.5-12.3 HB ILE 83 - HB2 LYS 86 far 0 71 0 - 8.6-8.9 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 5 assignments used, quality = 1.00: * QG2 ILE 83 + HG13 ILE 83 OK 100 100 100 100 3.1-3.2 3.2=100 QG2 ILE 136 - HG13 ILE 83 far 0 60 0 - 6.4-6.8 QG2 ILE 83 - HB2 LYS 86 far 0 71 0 - 6.4-7.1 QD2 LEU 97 - HG2 PRO 12 far 0 26 0 - 8.3-13.6 QD2 LEU 97 - HG3 PRO 12 far 0 50 0 - 9.0-15.1 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 12 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 92 95 100 98 3.2-3.6 2542/2.1=43, ~2401=32...(21) HG LEU 87 - HB2 LYS 86 far 0 66 0 - 5.5-7.8 HG2 LYS 85 - HB2 LYS 86 far 0 63 0 - 6.9-7.9 HG LEU 87 - HG13 ILE 83 far 0 97 0 - 7.3-8.7 QB ALA 60 - HG2 PRO 12 far 0 24 0 - 7.8-11.0 HG2 LYS 85 - HG13 ILE 83 far 0 95 0 - 7.9-8.3 HG12 ILE 83 - HB2 LYS 86 far 0 71 0 - 8.4-9.3 QB ALA 104 - HB2 LYS 86 far 0 39 0 - 8.5-9.7 QB ALA 60 - HG3 PRO 12 far 0 46 0 - 8.7-12.5 HG3 LYS 24 - HG3 PRO 12 far 0 47 0 - 9.2-19.4 QB ALA 104 - HG13 ILE 83 far 0 65 0 - 9.8-10.5 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 - 8.8-9.3 QD2 LEU 66 - HG2 PRO 52 far 0 52 0 - 9.3-12.9 QD2 LEU 64 - HG13 ILE 83 far 0 63 0 - 9.8-10.5 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 3.0-3.4 4.5=100 Violated in 0 structures by 0.00 A. Peak 2539 from aliabs.peaks (3.67, 0.68, 15.18 ppm; 4.08 A increased from 3.43 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 83 + QD1 ILE 83 OK 100 100 100 100 3.8-3.9 2503=100, 2515/2541=85...(22) Violated in 0 structures by 0.00 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 2.2-2.4 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 2.1-2.4 2520=100, 2518/2.1=46...(27) QG2 ILE 136 - QD1 ILE 83 far 0 60 0 - 4.1-4.5 QD1 LEU 64 - QD1 ILE 83 far 0 100 0 - 9.1-9.6 Violated in 0 structures by 0.00 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 84 95 100 89 1.9-2.0 8744/8742=25...(21) HG2 LYS 85 - QD1 ILE 83 far 0 95 0 - 7.9-8.2 HG LEU 87 - QD1 ILE 83 far 0 97 0 - 8.0-9.3 QB ALA 104 - QD1 ILE 83 far 0 65 0 - 9.1-10.0 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 - 4.3-4.7 HB3 LEU 132 - QD1 ILE 83 far 0 98 0 - 5.0-5.3 HB2 ARG 140 - QD1 ILE 83 far 0 100 0 - 8.1-9.2 HB2 LYS 86 - QD1 ILE 83 far 0 99 0 - 8.8-9.3 HB3 LEU 69 - QD1 ILE 83 far 0 73 0 - 9.1-9.6 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 2.9-3.0 3.0=100 HB2 ASP 137 - HA ASN 84 far 0 60 0 - 9.5-10.4 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 2.6-2.7 3.0=100 HB3 ASN 139 - HA ASN 84 far 0 97 0 - 7.0-7.4 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 2.6-2.8 2439=100, 2561/1.8=70...(10) 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 2.9-3.0 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 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 2561 from aliabs.peaks (4.03, 2.79, 37.77 ppm; 4.44 A increased from 4.18 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 81 + HB3 ASN 84 OK 100 100 100 100 4.0-4.4 2439/1.8=88...(9) HA GLU 122 - HB3 TYR 119 far 0 61 0 - 7.7-8.1 HA LYS 123 - HB3 TYR 119 far 0 76 0 - 7.8-8.5 HA LYS 114 - HB3 TYR 119 far 0 39 0 - 9.4-10.3 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 2.6-2.7 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 6 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 - 4.1-6.6 HB3 GLU 120 - HB3 TYR 119 far 0 76 0 - 5.7-6.3 HB3 TYR 70 - HB3 TYR 119 far 0 75 0 - 7.0-7.9 HB3 CYS 121 - HB3 TYR 119 far 0 65 0 - 7.4-9.4 HB3 PHE 43 - HB3 TYR 119 far 0 54 0 - 8.8-10.2 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): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 85 + HA LYS 85 OK 100 100 100 100 2.9-3.0 2.9=100 HD2 LYS 86 - HA LYS 85 far 0 87 0 - 4.1-5.4 HB3 GLU 81 - HA LYS 85 far 0 99 0 - 7.2-7.8 HB2 GLU 81 - HA LYS 85 far 0 83 0 - 8.2-9.0 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 2.2-2.4 2.9=100 HB3 LYS 76 - HA LYS 85 far 0 99 0 - 8.7-9.6 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 2.7-3.2 2605=100, 1.8/2574=58...(40) HG LEU 87 - HA LYS 85 far 0 76 0 - 4.3-7.2 HD3 LYS 76 - HA LYS 85 far 0 71 0 - 8.4-10.4 HG12 ILE 83 - HA LYS 85 far 0 95 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 2574 from aliabs.peaks (1.53, 4.23, 55.53 ppm; 3.89 A increased from 3.66 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 85 + HA LYS 85 OK 100 100 100 100 3.8-3.9 2616=95, 1.8/2573=91...(41) QB ALA 135 - HA LYS 85 far 0 98 0 - 7.0-7.2 HG3 LYS 76 - HA LYS 85 far 0 100 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 2575 from aliabs.peaks (1.57, 4.23, 55.53 ppm; 4.47 A increased from 3.97 A): 2 out of 3 assignments used, quality = 0.97: HD3 LYS 85 + HA LYS 85 OK 94 99 95 100 3.5-5.2 3.0/2573=86, 2627=81...(39) * HD2 LYS 85 + HA LYS 85 OK 50 100 50 100 3.6-5.3 3.0/2573=86, 3.0/2616=73...(40) QB ALA 135 - HA LYS 85 far 0 63 0 - 7.0-7.2 Violated in 0 structures by 0.00 A. Peak 2576 from aliabs.peaks (1.57, 4.23, 55.53 ppm; 4.42 A increased from 3.93 A): 2 out of 2 assignments used, quality = 0.97: * HD3 LYS 85 + HA LYS 85 OK 95 100 95 100 3.5-5.2 3.0/2573=85, 2627=79...(39) HD2 LYS 85 + HA LYS 85 OK 35 99 35 100 3.6-5.3 3.0/2573=85, 3.0/2616=72...(40) Violated in 0 structures by 0.00 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 3.1-5.9 5.8=100 HE3 LYS 85 + HA LYS 85 OK 100 100 100 100 2.9-5.5 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 2.9-5.5 5.8=98, 3.5/2573=98...(39) HE2 LYS 85 + HA LYS 85 OK 100 100 100 100 3.1-5.9 5.8=98, 3.5/2573=98...(39) 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 2.9-4.2 6949/6959=73...(9) Violated in 0 structures by 0.00 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 2.9-3.0 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 - 5.9-7.2 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 2.9-3.0 3.0=100 HG LEU 87 + HB2 LYS 85 OK 76 76 100 100 1.9-4.3 2.1/10065=74...(31) HD3 LYS 76 - HB2 LYS 85 far 0 71 0 - 5.7-7.5 HG12 ILE 83 - HB2 LYS 85 far 0 95 0 - 8.5-9.4 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 2.2-2.4 3.0=100 HG3 LYS 76 - HB2 LYS 85 far 0 100 0 - 5.5-6.4 HD2 LYS 76 - HB2 LYS 85 far 0 92 0 - 7.3-7.8 QB ALA 135 - HB2 LYS 85 far 0 98 0 - 7.4-8.0 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 3.1-4.0 3.6=100 HD3 LYS 85 + HB2 LYS 85 OK 99 99 100 100 2.5-4.0 3.6=100 HD2 LYS 76 - HB2 LYS 85 far 0 78 0 - 7.3-7.8 QB ALA 135 - HB2 LYS 85 far 0 63 0 - 7.4-8.0 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 2.5-4.0 3.6=100 HD2 LYS 85 + HB2 LYS 85 OK 99 99 100 100 3.1-4.0 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): 2 out of 6 assignments used, quality = 1.00: * HA LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.2-2.4 2.9=100 HA PHE 45 + HB3 LYS 48 OK 55 58 95 100 3.6-5.3 1020=91, 6431/6443=61...(8) HA PHE 45 - HB2 LYS 48 far 0 65 0 - 5.1-5.7 HA2 GLY 50 - HB2 LYS 48 far 0 49 0 - 6.8-7.6 HA2 GLY 50 - HB3 LYS 48 far 0 43 0 - 7.2-7.7 HA LYS 85 - HB3 LYS 76 far 0 91 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 2595 from aliabs.peaks (1.72, 1.86, 31.43 ppm; 3.41 A): 1 out of 11 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 far 0 87 0 - 3.7-4.2 HB2 GLU 81 - HB3 LYS 76 far 0 70 0 - 5.1-5.5 HB2 ARG 49 - HB2 LYS 48 far 0 51 0 - 5.2-6.6 HB2 ARG 49 - HB3 LYS 48 far 0 44 0 - 5.4-6.1 HB2 LYS 85 - HB3 LYS 76 far 0 91 0 - 5.9-7.2 HD2 LYS 86 - HB3 LYS 85 far 0 87 0 - 6.0-7.0 HB3 GLU 81 - HB3 LYS 85 far 0 99 0 - 6.3-7.0 HB2 GLU 81 - HB3 LYS 85 far 0 83 0 - 7.7-8.3 HG3 ARG 89 - HB3 LYS 85 far 0 99 0 - 9.1-12.2 HG3 ARG 89 - HB3 LYS 76 far 0 89 0 - 9.6-12.3 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): 3 out of 10 assignments used, quality = 1.00: * HG2 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.5-2.8 3.0=100 HD3 LYS 76 + HB3 LYS 76 OK 58 58 100 100 3.5-4.2 3.5=100 HG LEU 87 + HB3 LYS 76 OK 57 63 90 100 4.3-5.7 ~10772=59, ~11145=57...(25) HB3 ARG 49 - HB3 LYS 48 poor 8 32 25 - 4.4-7.0 HG LEU 87 - HB3 LYS 85 far 8 76 10 - 3.6-5.5 HB3 ARG 49 - HB2 LYS 48 far 0 37 0 - 5.2-6.2 HD3 LYS 76 - HB3 LYS 85 far 0 71 0 - 6.3-8.4 HG2 LYS 85 - HB3 LYS 76 far 0 91 0 - 7.1-7.7 HG LEU 79 - HB3 LYS 76 far 0 56 0 - 8.8-9.2 HG12 ILE 83 - HB3 LYS 76 far 0 82 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 2598 from aliabs.peaks (1.53, 1.86, 31.43 ppm; 5.11 A): 3 out of 10 assignments used, quality = 1.00: * HG3 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.9-3.0 3.0=100 HG3 LYS 76 + HB3 LYS 76 OK 90 90 100 100 2.5-2.6 3.0=100 HD2 LYS 76 + HB3 LYS 76 OK 79 79 100 100 3.6-4.0 3.5=100 HG3 LYS 85 - HB3 LYS 76 poor 18 91 20 - 5.3-6.1 HG3 LYS 76 - HB3 LYS 85 far 0 100 0 - 6.7-8.0 HD2 LYS 76 - HB3 LYS 85 far 0 92 0 - 8.0-9.1 QB ALA 135 - HB3 LYS 85 far 0 98 0 - 8.0-8.3 HB3 LEU 79 - HB3 LYS 76 far 0 70 0 - 8.4-8.6 QB ALA 135 - HB3 LYS 76 far 0 87 0 - 9.1-9.4 HB2 GLU 122 - HB3 LYS 48 far 0 66 0 - 9.4-13.0 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 11 assignments used, quality = 1.00: * HD2 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.0-3.7 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 3.6-4.0 3.5=100 HD2 LYS 85 - HB3 LYS 76 far 0 91 0 - 5.6-8.2 HD3 LYS 85 - HB3 LYS 76 far 0 87 0 - 5.9-7.4 HB2 LEU 126 - HB3 LYS 76 far 0 90 0 - 7.6-8.5 HB2 LEU 79 - HB3 LYS 76 far 0 49 0 - 7.9-8.1 HD2 LYS 76 - HB3 LYS 85 far 0 78 0 - 8.0-9.1 QB ALA 135 - HB3 LYS 85 far 0 63 0 - 8.0-8.3 HB3 LEU 79 - HB3 LYS 76 far 0 75 0 - 8.4-8.6 QB ALA 135 - HB3 LYS 76 far 0 51 0 - 9.1-9.4 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 7 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 2.0-3.7 3.6=100 HD2 LYS 85 - HB3 LYS 76 far 0 87 0 - 5.6-8.2 HD3 LYS 85 - HB3 LYS 76 far 0 91 0 - 5.9-7.4 HB2 LEU 126 - HB3 LYS 76 far 0 89 0 - 7.6-8.5 HB2 LEU 79 - HB3 LYS 76 far 0 67 0 - 7.9-8.1 HB3 LEU 79 - HB3 LYS 76 far 0 58 0 - 8.4-8.6 Violated in 0 structures by 0.00 A. Peak 2601 from aliabs.peaks (2.95, 1.86, 31.43 ppm; 6.80 A): 6 out of 8 assignments used, quality = 1.00: * HE2 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.2-4.0 4.8=100 HE3 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.0-4.5 4.8=100 HE3 LYS 48 + HB2 LYS 48 OK 74 74 100 100 2.8-5.4 4.9=100 HE2 LYS 48 + HB2 LYS 48 OK 74 74 100 100 3.6-4.9 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 66 66 100 100 2.9-4.6 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 66 66 100 100 3.4-4.6 4.9=100 HE2 LYS 85 - HB3 LYS 76 far 14 91 15 - 4.3-8.7 HE3 LYS 85 - HB3 LYS 76 poor 10 89 30 37 4.9-8.7 10052/8891=15, ~2255=9...(4) Violated in 0 structures by 0.00 A. Peak 2602 from aliabs.peaks (2.94, 1.86, 31.43 ppm; 6.80 A): 6 out of 8 assignments used, quality = 1.00: * HE3 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.0-4.5 4.8=100 HE2 LYS 85 + HB3 LYS 85 OK 100 100 100 100 2.2-4.0 4.8=100 HE3 LYS 48 + HB2 LYS 48 OK 74 74 100 100 2.8-5.4 4.9=100 HE2 LYS 48 + HB2 LYS 48 OK 72 72 100 100 3.6-4.9 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 65 65 100 100 2.9-4.6 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 63 63 100 100 3.4-4.6 4.9=100 HE2 LYS 85 - HB3 LYS 76 far 13 89 15 - 4.3-8.7 HE3 LYS 85 - HB3 LYS 76 poor 10 91 30 38 4.9-8.7 8336/8891=16, ~2255=9...(4) 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 2.7-3.2 2573=100, 2574/1.8=57...(40) Violated in 0 structures by 0.00 A. Peak 2606 from aliabs.peaks (1.72, 1.33, 25.93 ppm; 3.53 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.9-3.0 3.0=100 HB3 GLU 81 - HG2 LYS 85 far 0 99 0 - 4.8-5.3 HD2 LYS 86 - HG2 LYS 85 far 0 87 0 - 5.7-6.9 HB2 GLU 81 - HG2 LYS 85 far 0 83 0 - 5.7-6.1 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 2 assignments used, quality = 1.00: * HB3 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.5-2.8 3.0=100 HB3 LYS 76 - HG2 LYS 85 far 0 99 0 - 7.1-7.7 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 4 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 - 6.2-6.6 HG3 LYS 76 - HG2 LYS 85 far 0 100 0 - 7.4-7.9 HD2 LYS 76 - HG2 LYS 85 far 0 92 0 - 8.9-9.3 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 4 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 2.2-3.0 3.0=100 QB ALA 135 - HG2 LYS 85 far 0 63 0 - 6.2-6.6 HD2 LYS 76 - HG2 LYS 85 far 0 78 0 - 8.9-9.3 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 2 assignments used, quality = 1.00: * HD3 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 85 + HG2 LYS 85 OK 99 99 100 100 2.3-3.0 3.0=100 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 2.1-4.2 3.5=100 HE3 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.2-4.0 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 2.2-4.0 3.5=100 HE2 LYS 85 + HG2 LYS 85 OK 100 100 100 100 2.1-4.2 3.5=100 Violated in 0 structures by 0.00 A. Peak 2616 from aliabs.peaks (4.23, 1.53, 25.93 ppm; 4.02 A increased from 3.78 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 85 + HG3 LYS 85 OK 100 100 100 100 3.8-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 2617 from aliabs.peaks (1.72, 1.53, 25.93 ppm; 3.57 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.2-2.4 3.0=100 HB3 GLU 81 + HG3 LYS 85 OK 81 99 85 96 3.5-4.2 3.0/8779=50, ~8780=26...(21) HB2 GLU 81 - HG3 LYS 85 far 0 83 0 - 4.8-5.6 HD2 LYS 86 - HG3 LYS 85 far 0 87 0 - 6.2-7.3 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 2.9-3.0 3.0=100 HB3 LYS 76 - HG3 LYS 85 far 0 99 0 - 5.3-6.1 HB3 LEU 126 - HG3 LYS 85 far 0 100 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 2619 from aliabs.peaks (1.33, 1.53, 25.93 ppm; 3.01 A): 1 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 far 8 76 10 - 2.4-5.6 HD3 LYS 76 - HG3 LYS 85 far 0 71 0 - 5.9-8.0 HG12 ILE 83 - HG3 LYS 85 far 0 95 0 - 8.3-8.8 HG LEU 79 - HG3 LYS 85 far 0 68 0 - 9.4-9.8 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 6 assignments used, quality = 1.00: * HD2 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 85 + HG3 LYS 85 OK 99 99 100 100 2.3-3.0 3.0=100 QB ALA 135 - HG3 LYS 85 far 0 63 0 - 6.6-6.8 HD2 LYS 76 - HG3 LYS 85 far 0 78 0 - 7.4-7.7 HB2 LEU 126 - HG3 LYS 85 far 0 100 0 - 9.2-10.7 HB3 LEU 79 - HG3 LYS 85 far 0 89 0 - 9.7-10.2 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 4 assignments used, quality = 1.00: * HD3 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 85 + HG3 LYS 85 OK 99 99 100 100 2.3-3.0 3.0=100 HB2 LEU 126 - HG3 LYS 85 far 0 99 0 - 9.2-10.7 HB3 LEU 79 - HG3 LYS 85 far 0 71 0 - 9.7-10.2 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 2.0-4.2 3.5=100 HE3 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.6-4.1 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 2.6-4.1 3.5=100 HE2 LYS 85 + HG3 LYS 85 OK 100 100 100 100 2.0-4.2 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 95 100 95 100 3.6-5.3 2573/3.0=89, 2574/3.0=78...(40) HA LYS 85 + HD3 LYS 85 OK 91 96 95 100 3.5-5.2 2573/3.0=89, 2574/3.0=78...(39) Violated in 0 structures by 0.00 A. Peak 2628 from aliabs.peaks (1.72, 1.57, 28.74 ppm; 3.71 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LYS 85 + HD2 LYS 85 OK 100 100 100 100 3.1-4.0 3.6=100 HB2 LYS 85 + HD3 LYS 85 OK 91 96 95 100 2.5-4.0 3.6=100 HB3 GLU 81 - HD2 LYS 85 far 0 99 0 - 4.1-5.9 HB3 GLU 81 - HD3 LYS 85 far 0 93 0 - 4.1-6.1 HB2 GLU 81 - HD2 LYS 85 far 0 83 0 - 5.3-7.1 HB2 GLU 81 - HD3 LYS 85 far 0 75 0 - 5.3-7.3 HD2 LYS 86 - HD3 LYS 85 far 0 79 0 - 7.5-9.1 HD2 LYS 86 - HD2 LYS 85 far 0 87 0 - 8.1-9.3 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 5 assignments used, quality = 1.00: * HB3 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.0-3.7 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 0 99 0 - 5.6-8.2 HB3 LYS 76 - HD3 LYS 85 far 0 93 0 - 5.9-7.4 HB3 LEU 126 - HD3 LYS 85 far 0 95 0 - 9.6-12.5 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 6 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 2.2-3.0 3.0=100 HG LEU 87 - HD3 LYS 85 far 3 68 5 - 3.3-7.2 HG LEU 87 - HD2 LYS 85 far 0 76 0 - 4.1-6.9 HD3 LYS 76 - HD3 LYS 85 far 0 63 0 - 4.8-9.0 HD3 LYS 76 - HD2 LYS 85 far 0 71 0 - 5.0-8.1 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 8 assignments used, quality = 1.00: * HG3 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.3-3.0 3.0=100 HG3 LYS 76 - HD3 LYS 85 far 0 95 0 - 5.6-7.8 HG3 LYS 76 - HD2 LYS 85 far 0 100 0 - 6.0-8.2 HD2 LYS 76 - HD3 LYS 85 far 0 84 0 - 6.4-8.5 HD2 LYS 76 - HD2 LYS 85 far 0 92 0 - 6.6-8.9 QB ALA 135 - HD3 LYS 85 far 0 92 0 - 7.8-8.9 QB ALA 135 - HD2 LYS 85 far 0 98 0 - 7.8-8.8 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 2.4-3.0 2.9=100 HE3 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.3-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.3-3.0 2.9=100 HE3 LYS 85 + HD3 LYS 85 OK 95 95 100 100 2.4-3.0 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 2.3-3.0 2.9=100 HE2 LYS 85 + HD2 LYS 85 OK 100 100 100 100 2.4-3.0 2.9=100 HE3 LYS 85 + HD3 LYS 85 OK 96 96 100 100 2.4-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 95 95 100 100 2.3-3.0 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 95 100 95 100 3.5-5.2 2573/3.0=93, 2574/3.0=83...(39) HA LYS 85 + HD2 LYS 85 OK 91 96 95 100 3.6-5.3 2573/3.0=93, 2574/3.0=83...(40) Violated in 0 structures by 0.00 A. Peak 2639 from aliabs.peaks (1.72, 1.57, 28.74 ppm; 3.63 A): 2 out of 8 assignments used, quality = 0.99: HB2 LYS 85 + HD2 LYS 85 OK 91 96 95 100 3.1-4.0 3.6=100 * HB2 LYS 85 + HD3 LYS 85 OK 90 100 90 100 2.5-4.0 3.6=100 HB3 GLU 81 - HD2 LYS 85 far 0 93 0 - 4.1-5.9 HB3 GLU 81 - HD3 LYS 85 far 0 99 0 - 4.1-6.1 HB2 GLU 81 - HD2 LYS 85 far 0 75 0 - 5.3-7.1 HB2 GLU 81 - HD3 LYS 85 far 0 83 0 - 5.3-7.3 HD2 LYS 86 - HD3 LYS 85 far 0 87 0 - 7.5-9.1 HD2 LYS 86 - HD2 LYS 85 far 0 79 0 - 8.1-9.3 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 5 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 2.0-3.7 3.6=100 HB3 LYS 76 - HD2 LYS 85 far 0 93 0 - 5.6-8.2 HB3 LYS 76 - HD3 LYS 85 far 0 99 0 - 5.9-7.4 HB3 LEU 126 - HD3 LYS 85 far 0 100 0 - 9.6-12.5 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 6 assignments used, quality = 1.00: * HG2 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.3-3.0 3.0=100 HG LEU 87 - HD3 LYS 85 far 4 76 5 - 3.3-7.2 HG LEU 87 - HD2 LYS 85 far 0 68 0 - 4.1-6.9 HD3 LYS 76 - HD3 LYS 85 far 0 71 0 - 4.8-9.0 HD3 LYS 76 - HD2 LYS 85 far 0 63 0 - 5.0-8.1 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 8 assignments used, quality = 1.00: * HG3 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.3-3.0 3.0=100 HG3 LYS 76 - HD3 LYS 85 far 0 100 0 - 5.6-7.8 HG3 LYS 76 - HD2 LYS 85 far 0 95 0 - 6.0-8.2 HD2 LYS 76 - HD3 LYS 85 far 0 92 0 - 6.4-8.5 HD2 LYS 76 - HD2 LYS 85 far 0 84 0 - 6.6-8.9 QB ALA 135 - HD3 LYS 85 far 0 98 0 - 7.8-8.9 QB ALA 135 - HD2 LYS 85 far 0 92 0 - 7.8-8.8 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 2.3-3.0 2.9=100 HE3 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.4-3.0 2.9=100 HE2 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.4-3.0 2.9=100 HE3 LYS 85 + HD2 LYS 85 OK 95 95 100 100 2.3-3.0 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 2.4-3.0 2.9=100 HE2 LYS 85 + HD3 LYS 85 OK 100 100 100 100 2.3-3.0 2.9=100 HE3 LYS 85 + HD2 LYS 85 OK 96 96 100 100 2.3-3.0 2.9=100 HE2 LYS 85 + HD2 LYS 85 OK 95 95 100 100 2.4-3.0 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 9 assignments used, quality = 1.00: HA PHE 45 + HE2 LYS 48 OK 91 94 100 97 2.6-4.5 8186/3.6=55...(7) HA PHE 45 + HE3 LYS 48 OK 87 94 95 97 2.0-5.3 8186/3.6=55...(7) * HA LYS 85 + HE2 LYS 85 OK 85 100 85 100 3.1-5.9 2573/3.5=85, 2574/3.5=74...(39) HA LYS 85 + HE3 LYS 85 OK 79 99 80 100 2.9-5.5 2573/3.5=85, 2574/3.5=74...(39) HA LYS 93 + HE2 LYS 93 OK 64 99 65 100 2.5-5.4 3017/3.0=81, 3046/3.8=77...(28) HA LYS 93 + HE3 LYS 93 OK 41 91 45 100 3.7-5.6 3017/3.0=81, 3046/3.8=77...(31) HB THR 92 - HE2 LYS 93 far 0 83 0 - 5.7-8.7 HB THR 92 - HE3 LYS 93 far 0 73 0 - 6.0-8.4 HA2 GLY 50 - HE2 LYS 48 far 0 75 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 2650 from aliabs.peaks (1.72, 2.95, 41.80 ppm; 4.37 A): 4 out of 17 assignments used, quality = 1.00: HD2 LYS 93 + HE2 LYS 93 OK 96 96 100 100 2.4-3.0 3.0=100 HD2 LYS 93 + HE3 LYS 93 OK 87 87 100 100 2.2-2.7 3.0=100 HB2 LYS 85 + HE3 LYS 85 OK 69 99 70 100 2.1-5.1 4.8=74, 2639/2.9=51...(49) * HB2 LYS 85 + HE2 LYS 85 OK 65 100 65 100 3.1-4.9 4.8=74, 2639/2.9=51...(49) HB3 GLU 81 - HE3 LYS 85 poor 19 97 20 - 4.2-7.6 HB3 GLU 81 - HE2 LYS 85 far 10 99 10 - 3.1-7.5 HB2 GLU 81 - HE2 LYS 85 far 4 83 5 - 4.5-8.1 HG3 ARG 89 - HE3 LYS 93 far 0 92 0 - 4.8-9.1 HB2 GLU 81 - HE3 LYS 85 far 0 80 0 - 4.8-8.1 HG3 ARG 89 - HE2 LYS 93 far 0 99 0 - 5.9-10.2 HB2 ARG 49 - HE3 LYS 48 far 0 78 0 - 6.7-10.1 HB2 ARG 49 - HE2 LYS 48 far 0 78 0 - 6.7-10.2 HD2 LYS 86 - HE3 LYS 85 far 0 84 0 - 7.1-9.9 HD2 LYS 86 - HE2 LYS 85 far 0 87 0 - 7.3-9.9 HB3 LEU 95 - HE2 LYS 93 far 0 90 0 - 7.5-11.0 HB3 LEU 95 - HE3 LYS 93 far 0 81 0 - 8.8-11.3 HG3 ARG 89 - HE3 LYS 85 far 0 98 0 - 9.6-15.7 Violated in 0 structures by 0.00 A. Peak 2651 from aliabs.peaks (1.86, 2.95, 41.80 ppm; 4.57 A): 9 out of 14 assignments used, quality = 1.00: * HB3 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.2-4.0 4.8=84, 3.0/2652=43...(45) HB3 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.0-4.5 4.8=84, 2640/2.9=42...(45) HB3 LYS 48 + HE3 LYS 48 OK 98 98 100 100 2.9-4.6 4.9=82, 2.9/1220=28...(34) HB3 LYS 48 + HE2 LYS 48 OK 98 98 100 100 3.4-4.6 4.9=82, 6443/7.0=27...(34) HB2 LYS 48 + HE2 LYS 48 OK 90 100 90 100 3.6-4.9 4.9=82, 2264/3.6=27...(32) HB2 LYS 93 + HE2 LYS 93 OK 76 76 100 100 4.0-4.6 2.9/3105=83, 5.1=70...(53) HB3 LYS 93 + HE2 LYS 93 OK 71 71 100 100 3.9-4.4 2.9/3105=83, 5.1=70...(52) HB2 LYS 48 + HE3 LYS 48 OK 65 100 65 100 2.8-5.4 4.9=82, 2.9/1220=28...(32) HB3 LYS 93 + HE3 LYS 93 OK 62 62 100 100 4.0-4.5 5.1=70, ~3105=60...(53) HB3 LYS 76 - HE2 LYS 85 far 10 99 10 - 4.3-8.7 HB2 LYS 93 - HE3 LYS 93 far 3 66 5 - 4.8-5.4 HB3 LYS 76 - HE3 LYS 85 far 0 97 0 - 4.9-8.7 HB3 LEU 126 - HE2 LYS 85 far 0 100 0 - 9.3-13.5 HB3 LEU 126 - HE3 LYS 85 far 0 98 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 2652 from aliabs.peaks (1.33, 2.95, 41.80 ppm; 3.47 A): 2 out of 11 assignments used, quality = 0.99: * HG2 LYS 85 + HE2 LYS 85 OK 94 100 95 99 2.1-4.2 3.5=99 HG2 LYS 85 + HE3 LYS 85 OK 88 99 90 99 2.2-4.0 3.5=99 HG LEU 87 - HE3 LYS 85 far 4 73 5 - 2.7-8.3 HD3 LYS 76 - HE3 LYS 85 far 0 68 0 - 4.0-9.0 HD3 LYS 76 - HE2 LYS 85 far 0 71 0 - 4.0-10.2 HG LEU 87 - HE2 LYS 85 far 0 76 0 - 4.4-8.5 HB3 ARG 49 - HE3 LYS 48 far 0 60 0 - 6.5-9.9 HB3 ARG 49 - HE2 LYS 48 far 0 60 0 - 7.5-9.8 QB ALA 60 - HE2 LYS 93 far 0 100 0 - 7.9-11.8 QB ALA 60 - HE3 LYS 93 far 0 93 0 - 8.0-11.2 HG12 ILE 83 - HE2 LYS 85 far 0 95 0 - 9.8-12.8 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 12 assignments used, quality = 1.00: HG2 LYS 93 + HE2 LYS 93 OK 96 96 100 100 2.2-3.4 3.8=82, 1.8/3105=76...(31) HG3 LYS 85 + HE3 LYS 85 OK 84 99 85 100 2.6-4.1 3.5=100 HG2 LYS 93 + HE3 LYS 93 OK 84 88 95 100 3.4-4.0 3.8=82, 3052/3.0=65...(35) * HG3 LYS 85 + HE2 LYS 85 OK 70 100 70 100 2.0-4.2 3.5=100 HG3 LYS 76 - HE2 LYS 85 far 0 100 0 - 4.8-9.1 HG3 LYS 76 - HE3 LYS 85 far 0 98 0 - 5.1-9.1 HD2 LYS 76 - HE2 LYS 85 far 0 92 0 - 5.6-9.9 HD2 LYS 76 - HE3 LYS 85 far 0 89 0 - 5.6-9.8 QB ALA 135 - HE3 LYS 85 far 0 96 0 - 7.2-9.4 QB ALA 135 - HE2 LYS 85 far 0 98 0 - 7.5-9.5 HB2 GLU 122 - HE2 LYS 48 far 0 100 0 - 9.4-12.6 HB2 GLU 122 - HE3 LYS 48 far 0 100 0 - 9.7-12.8 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 12 assignments used, quality = 1.00: * HD2 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.4-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.3-3.0 2.9=100 HD3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.3-3.0 2.9=100 HD3 LYS 85 + HE3 LYS 85 OK 97 97 100 100 2.4-3.0 2.9=100 HG2 LYS 93 + HE2 LYS 93 OK 68 68 100 100 2.2-3.4 3.8=81, 1.8/3105=75...(31) HG2 LYS 93 + HE3 LYS 93 OK 56 59 95 100 3.4-4.0 3.8=81, ~3105=51...(35) HD2 LYS 76 - HE2 LYS 85 far 0 78 0 - 5.6-9.9 HD2 LYS 76 - HE3 LYS 85 far 0 75 0 - 5.6-9.8 QB ALA 135 - HE3 LYS 85 far 0 60 0 - 7.2-9.4 QB ALA 135 - HE2 LYS 85 far 0 63 0 - 7.5-9.5 HB2 LEU 126 - HE2 LYS 85 far 0 100 0 - 8.6-12.5 HB2 LEU 126 - HE3 LYS 85 far 0 99 0 - 8.7-12.8 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 6 assignments used, quality = 1.00: * HD3 LYS 85 + HE2 LYS 85 OK 100 100 100 100 2.3-3.0 2.9=100 HD3 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.4-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.4-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 97 97 100 100 2.3-3.0 2.9=100 HB2 LEU 126 - HE2 LYS 85 far 0 99 0 - 8.6-12.5 HB2 LEU 126 - HE3 LYS 85 far 0 98 0 - 8.7-12.8 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 9 assignments used, quality = 1.00: * HA LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.9-5.5 2573/3.5=94, 2574/3.5=85...(39) HA LYS 93 + HE3 LYS 93 OK 97 97 100 100 3.7-5.6 3017/3.0=90, 3046/3.8=87...(31) HA LYS 93 + HE2 LYS 93 OK 96 96 100 100 2.5-5.4 3017/3.0=90...(28) HA LYS 85 + HE2 LYS 85 OK 94 99 95 100 3.1-5.9 2573/3.5=94, 2574/3.5=85...(39) HA PHE 45 + HE3 LYS 48 OK 93 94 100 99 2.0-5.3 8186/3.6=66...(7) HA PHE 45 + HE2 LYS 48 OK 88 89 100 99 2.6-4.5 8186/3.6=66...(7) HB THR 92 - HE2 LYS 93 far 0 78 0 - 5.7-8.7 HB THR 92 - HE3 LYS 93 far 0 81 0 - 6.0-8.4 HA2 GLY 50 - HE2 LYS 48 far 0 70 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 2661 from aliabs.peaks (1.72, 2.94, 41.80 ppm; 4.53 A): 5 out of 17 assignments used, quality = 1.00: HD2 LYS 93 + HE3 LYS 93 OK 94 94 100 100 2.2-2.7 3.0=100 HD2 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.4-3.0 3.0=100 * HB2 LYS 85 + HE3 LYS 85 OK 80 100 80 100 2.1-5.1 4.8=83, 2639/2.9=54...(49) HB2 LYS 85 + HE2 LYS 85 OK 79 99 80 100 3.1-4.9 4.8=83, 2639/2.9=54...(49) HB3 GLU 81 + HE3 LYS 85 OK 25 99 25 99 4.2-7.6 ~8786=36, 2617/3.5=33...(22) HB3 GLU 81 - HE2 LYS 85 far 10 97 10 - 3.1-7.5 HG3 ARG 89 - HE3 LYS 93 far 5 98 5 - 4.8-9.1 HB2 GLU 81 - HE2 LYS 85 far 4 80 5 - 4.5-8.1 HB2 GLU 81 - HE3 LYS 85 far 0 83 0 - 4.8-8.1 HG3 ARG 89 - HE2 LYS 93 far 0 97 0 - 5.9-10.2 HB2 ARG 49 - HE3 LYS 48 far 0 77 0 - 6.7-10.1 HB2 ARG 49 - HE2 LYS 48 far 0 72 0 - 6.7-10.2 HD2 LYS 86 - HE3 LYS 85 far 0 87 0 - 7.1-9.9 HD2 LYS 86 - HE2 LYS 85 far 0 84 0 - 7.3-9.9 HB3 LEU 95 - HE2 LYS 93 far 0 86 0 - 7.5-11.0 HB3 LEU 95 - HE3 LYS 93 far 0 89 0 - 8.8-11.3 HG3 ARG 89 - HE3 LYS 85 far 0 99 0 - 9.6-15.7 Violated in 0 structures by 0.00 A. Peak 2662 from aliabs.peaks (1.86, 2.94, 41.80 ppm; 5.62 A): 10 out of 14 assignments used, quality = 1.00: * HB3 LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.0-4.5 4.8=100 HB2 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.8-5.4 4.9=100 HB3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.2-4.0 4.8=100 HB3 LYS 48 + HE3 LYS 48 OK 97 97 100 100 2.9-4.6 4.9=100 HB2 LYS 48 + HE2 LYS 48 OK 97 97 100 100 3.6-4.9 4.9=100 HB3 LYS 48 + HE2 LYS 48 OK 94 94 100 100 3.4-4.6 4.9=100 HB2 LYS 93 + HE3 LYS 93 OK 74 74 100 100 4.8-5.4 5.1=100 HB2 LYS 93 + HE2 LYS 93 OK 72 72 100 100 4.0-4.6 5.1=100 HB3 LYS 93 + HE3 LYS 93 OK 69 69 100 100 4.0-4.5 5.1=100 HB3 LYS 93 + HE2 LYS 93 OK 67 67 100 100 3.9-4.4 5.1=100 HB3 LYS 76 - HE3 LYS 85 far 10 99 10 - 4.9-8.7 HB3 LYS 76 - HE2 LYS 85 far 10 97 10 - 4.3-8.7 HB3 LEU 126 - HE2 LYS 85 far 0 98 0 - 9.3-13.5 HB3 LEU 126 - HE3 LYS 85 far 0 100 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 2663 from aliabs.peaks (1.33, 2.94, 41.80 ppm; 3.56 A increased from 3.35 A): 2 out of 11 assignments used, quality = 0.99: HG2 LYS 85 + HE2 LYS 85 OK 94 99 95 100 2.1-4.2 3.5=100 * HG2 LYS 85 + HE3 LYS 85 OK 90 100 90 100 2.2-4.0 3.5=100 HG LEU 87 - HE3 LYS 85 far 4 76 5 - 2.7-8.3 HD3 LYS 76 - HE3 LYS 85 far 0 71 0 - 4.0-9.0 HD3 LYS 76 - HE2 LYS 85 far 0 68 0 - 4.0-10.2 HG LEU 87 - HE2 LYS 85 far 0 73 0 - 4.4-8.5 HB3 ARG 49 - HE3 LYS 48 far 0 59 0 - 6.5-9.9 HB3 ARG 49 - HE2 LYS 48 far 0 55 0 - 7.5-9.8 QB ALA 60 - HE2 LYS 93 far 0 98 0 - 7.9-11.8 QB ALA 60 - HE3 LYS 93 far 0 99 0 - 8.0-11.2 HG12 ILE 83 - HE2 LYS 85 far 0 92 0 - 9.8-12.8 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 12 assignments used, quality = 1.00: HG2 LYS 93 + HE2 LYS 93 OK 93 93 100 100 2.2-3.4 1.8/3105=76, 3.8=74...(31) * HG3 LYS 85 + HE3 LYS 85 OK 80 100 80 99 2.6-4.1 3.5=96, 1.8/2652=33...(25) HG2 LYS 93 + HE3 LYS 93 OK 76 95 80 100 3.4-4.0 3.8=74, 3052/3.0=62...(35) HG3 LYS 85 + HE2 LYS 85 OK 44 99 45 99 2.0-4.2 3.5=96, 1.8/2652=35...(24) HG3 LYS 76 - HE2 LYS 85 far 0 98 0 - 4.8-9.1 HG3 LYS 76 - HE3 LYS 85 far 0 100 0 - 5.1-9.1 HD2 LYS 76 - HE2 LYS 85 far 0 89 0 - 5.6-9.9 HD2 LYS 76 - HE3 LYS 85 far 0 92 0 - 5.6-9.8 QB ALA 135 - HE3 LYS 85 far 0 98 0 - 7.2-9.4 QB ALA 135 - HE2 LYS 85 far 0 96 0 - 7.5-9.5 HB2 GLU 122 - HE2 LYS 48 far 0 97 0 - 9.4-12.6 HB2 GLU 122 - HE3 LYS 48 far 0 100 0 - 9.7-12.8 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 12 assignments used, quality = 1.00: * HD2 LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.3-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.4-3.0 2.9=100 HD3 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.4-3.0 2.9=100 HD3 LYS 85 + HE2 LYS 85 OK 97 97 100 100 2.3-3.0 2.9=100 HG2 LYS 93 + HE2 LYS 93 OK 64 64 100 100 2.2-3.4 1.8/3105=73, 3.8=68...(31) HG2 LYS 93 + HE3 LYS 93 OK 30 66 45 100 3.4-4.0 3.8=68, ~3105=45...(35) HD2 LYS 76 - HE2 LYS 85 far 0 75 0 - 5.6-9.9 HD2 LYS 76 - HE3 LYS 85 far 0 78 0 - 5.6-9.8 QB ALA 135 - HE3 LYS 85 far 0 63 0 - 7.2-9.4 QB ALA 135 - HE2 LYS 85 far 0 60 0 - 7.5-9.5 HB2 LEU 126 - HE2 LYS 85 far 0 99 0 - 8.6-12.5 HB2 LEU 126 - HE3 LYS 85 far 0 100 0 - 8.7-12.8 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 6 assignments used, quality = 1.00: * HD3 LYS 85 + HE3 LYS 85 OK 100 100 100 100 2.4-3.0 2.9=100 HD3 LYS 85 + HE2 LYS 85 OK 99 99 100 100 2.3-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 99 99 100 100 2.3-3.0 2.9=100 HD2 LYS 85 + HE2 LYS 85 OK 97 97 100 100 2.4-3.0 2.9=100 HB2 LEU 126 - HE2 LYS 85 far 0 98 0 - 8.6-12.5 HB2 LEU 126 - HE3 LYS 85 far 0 99 0 - 8.7-12.8 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 2.6-3.0 3.0=100 HG13 ILE 83 - HA LYS 86 far 0 99 0 - 6.0-6.4 HB2 ARG 89 - HA LYS 86 far 0 97 0 - 6.5-9.2 HB3 ARG 89 - HA LYS 86 far 0 78 0 - 6.7-9.1 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 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2674 from aliabs.peaks (1.39, 3.95, 57.01 ppm; 4.01 A increased from 3.77 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 86 + HA LYS 86 OK 100 100 100 100 3.6-4.0 3.9=100 HB VAL 82 - HA LYS 86 far 0 100 0 - 6.0-6.2 HB2 ARG 109 - HA LYS 86 far 0 100 0 - 7.1-8.9 Violated in 0 structures by 0.00 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 2.3-3.5 3.9=99 HG12 ILE 91 - HA LYS 86 far 0 71 0 - 6.7-7.3 HB2 LYS 76 - HA LYS 86 far 0 96 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 2676 from aliabs.peaks (1.70, 3.95, 57.01 ppm; 4.45 A): 1 out of 5 assignments used, quality = 1.00: * HD2 LYS 86 + HA LYS 86 OK 100 100 100 100 2.2-3.3 2726=100, 1.8/2737=90...(28) HB2 LYS 85 - HA LYS 86 far 0 87 0 - 4.8-5.4 HG3 ARG 89 - HA LYS 86 far 0 73 0 - 6.9-10.1 HB3 ARG 109 - HA LYS 86 far 0 81 0 - 7.0-8.7 HB3 GLU 81 - HA LYS 86 far 0 68 0 - 8.5-8.8 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 2.6-3.8 2737=100, 1.8/2726=82...(27) Violated in 0 structures by 0.00 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 4.3-5.2 6.3=100 HE3 LYS 86 + HA LYS 86 OK 100 100 100 100 4.6-5.1 6.3=100 HB3 TRP 88 + HA LYS 86 OK 96 98 100 98 3.9-4.4 6999/6991=74...(10) 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: * HE3 LYS 86 + HA LYS 86 OK 100 100 100 100 4.6-5.1 6.3=100 HE2 LYS 86 + HA LYS 86 OK 100 100 100 100 4.3-5.2 6.3=100 HB3 TRP 88 + HA LYS 86 OK 96 97 100 98 3.9-4.4 6999/6991=74...(10) 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 2.7-3.0 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 2.6-3.0 3.0=100 HA LYS 86 - HG13 ILE 83 far 0 71 0 - 6.0-6.4 HA LYS 86 - HB2 ARG 89 far 0 60 0 - 6.5-9.2 HA PHE 106 - HG13 ILE 83 far 0 69 0 - 7.1-7.8 HA PHE 106 - HB2 LYS 86 far 0 99 0 - 8.7-10.5 HA TYR 112 - HG13 ILE 83 far 0 50 0 - 9.1-9.7 HA3 GLY 94 - HB2 ARG 89 far 0 56 0 - 9.7-10.8 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 - 6.2-9.7 HB3 LYS 86 - HG13 ILE 83 far 0 71 0 - 8.0-8.9 HB2 MET 113 - HG13 ILE 83 far 0 69 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 2685 from aliabs.peaks (1.39, 1.92, 28.31 ppm; 4.32 A): 2 out of 10 assignments used, quality = 1.00: * HG2 LYS 86 + HB2 LYS 86 OK 100 100 100 100 2.3-2.4 2.9=100 HB VAL 82 + HG13 ILE 83 OK 71 71 100 100 3.1-3.4 11115=70, 6906/6913=65...(16) HB2 ARG 109 - HG13 ILE 83 far 7 71 10 - 3.7-6.0 HG LEU 132 - HG13 ILE 83 far 0 63 0 - 6.6-6.9 HG3 LYS 93 - HB2 ARG 89 far 0 37 0 - 6.8-8.7 HG2 LYS 86 - HB2 ARG 89 far 0 60 0 - 7.8-11.3 HG2 LYS 86 - HG13 ILE 83 far 0 71 0 - 8.5-9.5 HB VAL 82 - HB2 LYS 86 far 0 100 0 - 8.6-8.8 HB2 ARG 109 - HB2 LYS 86 far 0 100 0 - 9.1-11.7 HB VAL 82 - HB2 ARG 89 far 0 60 0 - 9.5-11.5 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 2.4-2.6 2.9=100 HG12 ILE 91 - HB2 ARG 89 far 0 36 0 - 5.6-7.1 HG3 LYS 86 - HG13 ILE 83 far 0 71 0 - 6.8-8.7 HG12 ILE 91 - HG13 ILE 83 far 0 43 0 - 7.6-8.0 HG3 LYS 86 - HB2 ARG 89 far 0 60 0 - 7.8-11.3 HG12 ILE 91 - HB2 LYS 86 far 0 71 0 - 8.0-9.2 HB2 LYS 76 - HG13 ILE 83 far 0 64 0 - 8.3-8.7 QB ALA 134 - HG13 ILE 83 far 0 52 0 - 8.7-8.9 HB2 LYS 76 - HB2 ARG 89 far 0 54 0 - 9.2-11.1 HB2 LYS 76 - HB2 LYS 86 far 0 96 0 - 9.5-10.1 HG13 ILE 101 - HB2 ARG 89 far 0 29 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 2687 from aliabs.peaks (1.70, 1.92, 28.31 ppm; 4.27 A): 3 out of 13 assignments used, quality = 1.00: * HD2 LYS 86 + HB2 LYS 86 OK 100 100 100 100 3.6-4.0 3.5=100 HB3 ARG 109 + HG13 ILE 83 OK 44 50 90 97 4.1-5.4 11118=56, ~9861=46...(12) HG3 ARG 89 + HB2 ARG 89 OK 37 37 100 100 2.4-3.0 2.8=100 HD2 LYS 93 - HB2 ARG 89 far 3 59 5 - 4.5-6.7 HB2 LYS 85 - HB2 LYS 86 far 0 87 0 - 5.3-6.2 HG3 ARG 89 - HB2 LYS 86 far 0 73 0 - 6.3-10.2 HD2 LYS 86 - HG13 ILE 83 far 0 71 0 - 6.5-7.0 HB3 GLU 81 - HG13 ILE 83 far 0 41 0 - 6.6-7.0 HB2 LYS 85 - HG13 ILE 83 far 0 55 0 - 7.6-8.6 HB2 LYS 85 - HB2 ARG 89 far 0 46 0 - 7.7-10.3 HD2 LYS 86 - HB2 ARG 89 far 0 60 0 - 8.4-12.1 HG LEU 97 - HB2 ARG 89 far 0 48 0 - 9.0-10.6 HB3 ARG 109 - HB2 LYS 86 far 0 81 0 - 9.0-10.5 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 5 assignments used, quality = 1.00: * HD3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 3.5-3.9 3.5=100 HB VAL 80 - HG13 ILE 83 far 0 37 0 - 6.2-6.7 HD3 LYS 86 - HG13 ILE 83 far 0 71 0 - 7.0-8.5 HG LEU 72 - HB2 ARG 89 far 0 48 0 - 8.9-10.2 HD3 LYS 86 - HB2 ARG 89 far 0 60 0 - 8.9-11.8 Violated in 2 structures by 0.01 A. Peak 2689 from aliabs.peaks (3.06, 1.92, 28.31 ppm; 5.97 A): 3 out of 9 assignments used, quality = 1.00: HE3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 4.3-4.4 4.9=100 * HE2 LYS 86 + HB2 LYS 86 OK 100 100 100 100 5.2-5.3 4.9=100 HB3 TRP 88 + HB2 LYS 86 OK 78 98 100 80 5.1-6.1 6999/6992=50...(4) HB3 TRP 88 - HB2 ARG 89 poor 13 57 95 24 4.8-6.4 7017/8934=23 HB3 TRP 88 - HG13 ILE 83 far 0 67 0 - 6.9-7.6 HE2 LYS 86 - HG13 ILE 83 far 0 71 0 - 7.2-8.2 HA2 GLY 78 - HG13 ILE 83 far 0 60 0 - 7.7-8.2 HE3 LYS 86 - HG13 ILE 83 far 0 71 0 - 8.6-9.5 HE3 LYS 86 - HB2 ARG 89 far 0 60 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 2690 from aliabs.peaks (3.06, 1.92, 28.31 ppm; 5.97 A): 3 out of 9 assignments used, quality = 1.00: * HE3 LYS 86 + HB2 LYS 86 OK 100 100 100 100 4.3-4.4 4.9=100 HE2 LYS 86 + HB2 LYS 86 OK 100 100 100 100 5.2-5.3 4.9=100 HB3 TRP 88 + HB2 LYS 86 OK 78 97 100 80 5.1-6.1 6999/6992=50...(4) HB3 TRP 88 - HB2 ARG 89 poor 13 56 95 24 4.8-6.4 7017/8934=22 HB3 TRP 88 - HG13 ILE 83 far 0 66 0 - 6.9-7.6 HE2 LYS 86 - HG13 ILE 83 far 0 71 0 - 7.2-8.2 HA2 GLY 78 - HG13 ILE 83 far 0 59 0 - 7.7-8.2 HE3 LYS 86 - HG13 ILE 83 far 0 71 0 - 8.6-9.5 HE3 LYS 86 - HB2 ARG 89 far 0 60 0 - 9.8-13.3 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 7 assignments used, quality = 1.00: * HA LYS 86 + HB3 LYS 86 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 PRO 129 + HG2 PRO 129 OK 57 57 100 100 2.7-2.7 2.3=100 HD2 PRO 129 + HG2 PRO 129 OK 33 33 100 100 2.3-2.3 2.3=100 HA LEU 29 - HB2 GLN 25 far 0 92 0 - 5.5-7.0 HA PHE 106 - HB3 LYS 86 far 0 99 0 - 7.9-10.5 HA3 GLY 143 - HB3 LYS 86 far 0 93 0 - 8.7-13.8 HA2 GLY 143 - HB3 LYS 86 far 0 71 0 - 9.4-14.3 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 11 assignments used, quality = 1.00: * HB2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 24 - HB2 GLN 25 far 0 62 0 - 4.4-6.8 HB3 ARG 89 - HB3 LYS 86 far 0 78 0 - 5.9-9.6 HB2 ARG 89 - HB3 LYS 86 far 0 97 0 - 6.2-9.7 HB3 LEU 132 - HG2 PRO 129 far 0 46 0 - 6.8-6.9 HB2 GLN 62 - HB2 GLN 25 far 0 60 0 - 7.6-9.2 HG3 PRO 12 - HB2 GLN 25 far 0 92 0 - 7.9-15.5 HB2 PRO 118 - HG2 PRO 129 far 0 54 0 - 8.0-9.4 HG13 ILE 83 - HB3 LYS 86 far 0 99 0 - 8.0-8.9 HG2 PRO 12 - HB2 GLN 25 far 0 57 0 - 8.6-14.8 HB2 MET 59 - HB2 GLN 25 far 0 87 0 - 9.5-12.9 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 5 assignments used, quality = 1.00: * HG2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 2.4-2.6 2.9=100 HB VAL 82 - HB3 LYS 86 far 0 100 0 - 8.3-8.7 HG LEU 132 - HG2 PRO 129 far 0 49 0 - 8.9-9.1 HB3 LEU 39 - HB2 GLN 25 far 0 82 0 - 9.5-11.3 HB2 ARG 109 - HB3 LYS 86 far 0 100 0 - 9.6-11.3 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 3.0-3.0 2.9=100 HG2 LYS 24 - HB2 GLN 25 far 0 71 0 - 5.2-6.9 HB3 LEU 29 - HB2 GLN 25 far 0 71 0 - 6.9-8.6 HG12 ILE 91 - HB3 LYS 86 far 0 71 0 - 8.0-9.5 HB2 LYS 76 - HB3 LYS 86 far 0 96 0 - 9.6-10.5 HB3 LEU 66 - HB2 GLN 25 far 0 91 0 - 9.8-12.4 QB ALA 134 - HG2 PRO 129 far 0 41 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 2698 from aliabs.peaks (1.70, 2.19, 28.31 ppm; 4.26 A): 1 out of 6 assignments used, quality = 1.00: * HD2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 2.7-3.4 3.5=100 HG LEU 26 - HB2 GLN 25 poor 20 86 25 92 3.9-5.8 6083/4.6=48...(12) HB2 LYS 85 - HB3 LYS 86 far 0 87 0 - 5.2-6.5 HG3 ARG 89 - HB3 LYS 86 far 0 73 0 - 7.6-10.8 HB3 ARG 109 - HB3 LYS 86 far 0 81 0 - 8.3-11.5 HB3 LEU 95 - HB2 GLN 25 far 0 92 0 - 9.0-11.2 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 4 assignments used, quality = 1.00: * HD3 LYS 86 + HB3 LYS 86 OK 100 100 100 100 2.1-2.8 3.5=100 HB2 LYS 24 - HB2 GLN 25 far 0 80 0 - 5.0-7.1 HB3 MET 68 - HB2 GLN 25 far 0 66 0 - 9.2-11.7 HG LEU 39 - HB2 GLN 25 far 0 52 0 - 9.4-11.3 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 5 assignments used, quality = 1.00: HE3 LYS 86 + HB3 LYS 86 OK 100 100 100 100 3.7-4.5 4.9=100 * HE2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 4.3-4.8 4.9=100 HB3 TRP 88 + HB3 LYS 86 OK 82 98 100 83 4.3-6.5 6999/4.6=62, 2678/3.0=29...(4) HB2 TYR 27 + HB2 GLN 25 OK 65 91 100 72 6.3-6.8 290/4.6=39, 11367/2.9=33...(5) HB3 ASP 65 - HB2 GLN 25 far 9 62 15 - 6.4-10.0 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 5 assignments used, quality = 1.00: * HE3 LYS 86 + HB3 LYS 86 OK 100 100 100 100 3.7-4.5 4.9=100 HE2 LYS 86 + HB3 LYS 86 OK 100 100 100 100 4.3-4.8 4.9=100 HB3 TRP 88 + HB3 LYS 86 OK 81 97 100 83 4.3-6.5 6999/4.6=62, 2678/3.0=29...(4) HB2 TYR 27 + HB2 GLN 25 OK 66 91 100 72 6.3-6.8 290/4.6=40, 11367/2.9=33...(5) HB3 ASP 65 - HB2 GLN 25 far 10 64 15 - 6.4-10.0 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 4 assignments used, quality = 1.00: * HA LYS 86 + HG2 LYS 86 OK 100 100 100 100 3.6-4.0 3.9=100 HA PHE 106 - HG2 LYS 86 far 0 99 0 - 8.5-10.8 HA3 GLY 143 - HG2 LYS 86 far 0 93 0 - 9.1-13.0 HA2 GLY 143 - HG2 LYS 86 far 0 71 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 2705 from aliabs.peaks (1.92, 1.39, 24.82 ppm; 4.34 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.3-2.4 2.9=100 HB3 ARG 89 - HG2 LYS 86 far 0 78 0 - 7.7-11.2 HB2 ARG 89 - HG2 LYS 86 far 0 97 0 - 7.8-11.3 HG13 ILE 83 - HG2 LYS 86 far 0 99 0 - 8.5-9.5 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 2.4-2.6 2.9=100 HG LEU 29 - HG2 LYS 36 far 0 27 0 - 9.3-10.9 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 2 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 - 9.6-12.8 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 5 assignments used, quality = 1.00: * HD2 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 LYS 85 - HG2 LYS 86 far 0 87 0 - 6.4-7.3 HG3 ARG 89 - HG2 LYS 86 far 0 73 0 - 8.4-12.5 HB3 ARG 109 - HG2 LYS 86 far 0 81 0 - 9.1-10.5 HG3 ARG 141 - HG2 LYS 86 far 0 87 0 - 9.9-13.1 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 5 assignments used, quality = 1.00: * HD3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.3-2.7 3.0=100 HD3 LYS 36 + HG2 LYS 36 OK 38 38 100 100 2.2-2.9 2.9=100 HG LEU 39 - HG2 LYS 36 far 0 28 0 - 6.7-8.3 HD2 LYS 34 - HG2 LYS 36 far 0 53 0 - 7.2-9.7 HD3 LYS 34 - HG2 LYS 36 far 0 56 0 - 7.7-9.9 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 6 assignments used, quality = 1.00: HE3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.0-2.9 3.9=100 * HE2 LYS 86 + HG2 LYS 86 OK 100 100 100 100 3.2-3.9 3.9=100 HB3 TRP 88 - HG2 LYS 86 far 0 98 0 - 6.7-7.8 HB2 TYR 27 - HG2 LYS 36 far 0 55 0 - 7.9-9.2 HE2 LYS 34 - HG2 LYS 36 far 0 51 0 - 9.2-11.5 HE3 LYS 34 - HG2 LYS 36 far 0 54 0 - 9.5-11.8 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 6 assignments used, quality = 1.00: * HE3 LYS 86 + HG2 LYS 86 OK 100 100 100 100 2.0-2.9 3.9=100 HE2 LYS 86 + HG2 LYS 86 OK 100 100 100 100 3.2-3.9 3.9=100 HB3 TRP 88 - HG2 LYS 86 far 0 97 0 - 6.7-7.8 HB2 TYR 27 - HG2 LYS 36 far 0 55 0 - 7.9-9.2 HE2 LYS 34 - HG2 LYS 36 far 0 52 0 - 9.2-11.5 HE3 LYS 34 - HG2 LYS 36 far 0 55 0 - 9.5-11.8 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 3 assignments used, quality = 1.00: * HA LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.3-3.5 2675=100, 6979/6983=65...(17) HA PHE 106 - HG3 LYS 86 far 0 99 0 - 7.3-11.2 HA3 GLY 143 - HG3 LYS 86 far 0 93 0 - 9.4-14.6 Violated in 0 structures by 0.00 A. Peak 2716 from aliabs.peaks (1.92, 1.46, 24.82 ppm; 3.95 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 2.4-2.6 2.9=100 HG13 ILE 83 - HG3 LYS 86 far 0 99 0 - 6.8-8.7 HB2 ARG 89 - HG3 LYS 86 far 0 97 0 - 7.8-11.3 HB3 ARG 89 - HG3 LYS 86 far 0 78 0 - 8.0-11.3 HB2 ARG 140 - HG3 LYS 86 far 0 100 0 - 9.7-12.9 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 3.0-3.0 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 - 7.5-11.8 HB VAL 82 - HG3 LYS 86 far 0 100 0 - 7.7-8.8 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 2.3-2.6 3.0=100 HB2 LYS 85 - HG3 LYS 86 far 0 87 0 - 4.9-6.6 HB3 ARG 109 - HG3 LYS 86 far 0 81 0 - 7.4-10.3 HG3 ARG 89 - HG3 LYS 86 far 0 73 0 - 8.2-12.4 HB3 GLU 81 - HG3 LYS 86 far 0 68 0 - 9.2-10.2 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 2.9-3.0 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 2.1-3.3 3.9=100 * HE2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 3.2-4.0 3.9=100 HB3 TRP 88 - HG3 LYS 86 far 0 98 0 - 5.8-7.6 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 2.1-3.3 3.9=100 HE2 LYS 86 + HG3 LYS 86 OK 100 100 100 100 3.2-4.0 3.9=100 HB3 TRP 88 - HG3 LYS 86 far 0 97 0 - 5.8-7.6 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 5 assignments used, quality = 1.00: * HA LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.2-3.3 2676=95, 2737/1.8=79...(28) HA3 GLY 94 - HD2 LYS 93 far 0 62 0 - 7.3-7.7 HA PHE 106 - HD2 LYS 86 far 0 99 0 - 7.8-9.8 HA3 GLY 143 - HD2 LYS 86 far 0 93 0 - 8.4-14.2 HA2 GLY 143 - HD2 LYS 86 far 0 71 0 - 9.6-13.6 Violated in 0 structures by 0.00 A. Peak 2727 from aliabs.peaks (1.92, 1.70, 29.40 ppm; 4.21 A increased from 3.96 A): 1 out of 11 assignments used, quality = 1.00: * HB2 LYS 86 + HD2 LYS 86 OK 100 100 100 100 3.6-4.0 3.5=100 HB2 ARG 89 - HD2 LYS 93 far 3 61 5 - 4.5-6.7 HB3 ARG 89 - HD2 LYS 93 far 0 45 0 - 4.6-6.9 HG13 ILE 83 - HD2 LYS 86 far 0 99 0 - 6.5-7.0 HB3 PRO 98 - HD2 LYS 93 far 0 33 0 - 7.2-10.5 HB2 ARG 89 - HD2 LYS 86 far 0 97 0 - 8.4-12.1 HB3 ARG 89 - HD2 LYS 86 far 0 78 0 - 8.5-12.1 QE MET 68 - HD2 LYS 93 far 0 64 0 - 8.7-9.7 HB ILE 101 - HD2 LYS 93 far 0 51 0 - 8.9-11.7 HB ILE 136 - HD2 LYS 86 far 0 95 0 - 9.4-10.1 HB2 ARG 140 - HD2 LYS 86 far 0 100 0 - 9.7-11.1 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 2.7-3.4 3.5=100 Violated in 0 structures by 0.00 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 2.9-3.0 3.0=100 HG3 LYS 93 + HD2 LYS 93 OK 42 42 100 100 2.4-2.9 3.0=100 HB VAL 82 - HD2 LYS 86 far 0 100 0 - 7.3-7.6 HB2 ARG 109 - HD2 LYS 86 far 0 100 0 - 8.6-10.0 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 2.3-2.6 3.0=100 HG12 ILE 91 - HD2 LYS 93 far 0 40 0 - 8.8-9.2 HG12 ILE 91 - HD2 LYS 86 far 0 71 0 - 8.9-10.2 HG13 ILE 101 - HD2 LYS 93 far 0 33 0 - 8.9-12.0 QB ALA 134 - HD2 LYS 86 far 0 83 0 - 9.0-9.9 HB2 LYS 76 - HD2 LYS 86 far 0 96 0 - 9.5-10.4 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 3 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 - 7.8-8.8 HB VAL 80 - HD2 LYS 86 far 0 63 0 - 9.9-10.5 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 3 assignments used, quality = 1.00: * HE2 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.2-2.6 3.0=100 HE3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.8-3.0 3.0=100 HB3 TRP 88 - HD2 LYS 86 far 0 98 0 - 5.8-7.5 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 3 assignments used, quality = 1.00: HE2 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.2-2.6 3.0=100 * HE3 LYS 86 + HD2 LYS 86 OK 100 100 100 100 2.8-3.0 3.0=100 HB3 TRP 88 - HD2 LYS 86 far 0 97 0 - 5.8-7.5 Violated in 0 structures by 0.00 A. Peak 2737 from aliabs.peaks (3.95, 1.80, 29.40 ppm; 3.97 A increased from 3.73 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.6-3.8 2677=93, 3.0/2739=75...(27) HA3 GLY 143 - HD3 LYS 86 far 0 93 0 - 7.2-13.2 HA PHE 106 - HD3 LYS 86 far 0 99 0 - 7.3-10.8 HA2 GLY 143 - HD3 LYS 86 far 0 71 0 - 8.2-13.6 Violated in 0 structures by 0.00 A. Peak 2738 from aliabs.peaks (1.92, 1.80, 29.40 ppm; 3.63 A increased from 3.42 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 3.5-3.9 3.5=100 HG13 ILE 83 - HD3 LYS 86 far 0 99 0 - 7.0-8.5 HB3 ARG 89 - HD3 LYS 86 far 0 78 0 - 8.7-11.7 HB2 ARG 89 - HD3 LYS 86 far 0 97 0 - 8.9-11.8 HB2 ARG 140 - HD3 LYS 86 far 0 100 0 - 9.3-12.2 HB ILE 136 - HD3 LYS 86 far 0 95 0 - 9.7-11.7 Violated in 2 structures by 0.02 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 2.1-2.8 2699=94, 2728/1.8=70...(38) Violated in 0 structures by 0.00 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 2.3-2.7 3.0=100 HB VAL 82 - HD3 LYS 86 far 0 100 0 - 7.8-9.1 HB2 ARG 109 - HD3 LYS 86 far 0 100 0 - 8.7-11.3 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 3 assignments used, quality = 1.00: * HG3 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.9-3.0 3.0=100 HG12 ILE 91 - HD3 LYS 86 far 0 71 0 - 9.8-10.7 QB ALA 134 - HD3 LYS 86 far 0 83 0 - 9.8-10.8 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 - 5.5-7.5 HB3 ARG 109 - HD3 LYS 86 far 0 81 0 - 7.6-11.5 HG3 ARG 141 - HD3 LYS 86 far 0 87 0 - 9.3-13.1 HG3 ARG 89 - HD3 LYS 86 far 0 73 0 - 9.6-12.8 HB3 GLU 81 - HD3 LYS 86 far 0 68 0 - 9.7-11.1 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: * HE2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.3-2.9 3.0=100 HE3 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.5-2.9 3.0=100 HB3 TRP 88 - HD3 LYS 86 far 0 98 0 - 6.2-8.0 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 2.5-2.9 3.0=100 HE2 LYS 86 + HD3 LYS 86 OK 100 100 100 100 2.3-2.9 3.0=100 HB3 TRP 88 - HD3 LYS 86 far 0 97 0 - 6.2-8.0 Violated in 0 structures by 0.00 A. Peak 2748 from aliabs.peaks (3.95, 3.06, 42.04 ppm; 5.35 A increased from 4.50 A): 3 out of 10 assignments used, quality = 1.00: * HA LYS 86 + HE2 LYS 86 OK 100 100 100 100 4.3-5.2 2737/3.0=92, 2726/3.0=90...(32) HA LYS 86 + HE3 LYS 86 OK 100 100 100 100 4.6-5.1 2737/3.0=92, 2726/3.0=90...(26) HA LEU 29 + HB3 ASP 30 OK 54 97 95 59 5.1-6.2 10847/8446=24...(6) HA3 GLY 94 - HB3 ASP 30 far 0 93 0 - 7.5-9.3 HA3 GLY 143 - HE2 LYS 86 far 0 93 0 - 8.0-12.4 HA3 GLY 143 - HE3 LYS 86 far 0 93 0 - 8.2-12.6 HA2 GLY 143 - HE3 LYS 86 far 0 71 0 - 8.6-13.5 HA PHE 106 - HE2 LYS 86 far 0 99 0 - 8.7-10.0 HA2 GLY 143 - HE2 LYS 86 far 0 71 0 - 8.8-13.4 HA PHE 106 - HE3 LYS 86 far 0 99 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 2749 from aliabs.peaks (1.92, 3.06, 42.04 ppm; 4.55 A increased from 4.05 A): 2 out of 11 assignments used, quality = 1.00: HB2 LYS 86 + HE3 LYS 86 OK 100 100 100 100 4.3-4.4 4.9=82, 1.8/2750=69...(42) QE MET 68 + HB3 ASP 30 OK 51 95 65 83 4.0-5.2 8450=66, 3.3/8446=28...(6) ! HB2 LYS 86 - HE2 LYS 86 far 0 100 0 - 5.2-5.3 HG13 ILE 83 - HE2 LYS 86 far 0 99 0 - 7.2-8.2 HG13 ILE 83 - HE3 LYS 86 far 0 99 0 - 8.6-9.5 HB2 ARG 140 - HE2 LYS 86 far 0 100 0 - 8.8-10.2 QE MET 68 - HE3 LYS 34 far 0 89 0 - 8.9-11.6 HB ILE 136 - HE2 LYS 86 far 0 95 0 - 8.9-9.4 QE MET 68 - HE2 LYS 34 far 0 82 0 - 9.3-11.4 HB2 ARG 140 - HE3 LYS 86 far 0 100 0 - 9.5-11.4 HB2 ARG 89 - HE3 LYS 86 far 0 96 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 2750 from aliabs.peaks (2.19, 3.06, 42.04 ppm; 4.18 A): 2 out of 3 assignments used, quality = 1.00: HB3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 3.7-4.5 2739/3.0=81, 2728/3.0=74...(33) * HB3 LYS 86 + HE2 LYS 86 OK 25 100 25 100 4.3-4.8 2739/3.0=81, 2728/3.0=74...(36) HG LEU 29 - HB3 ASP 30 far 0 55 0 - 5.9-7.7 Violated in 0 structures by 0.00 A. Peak 2751 from aliabs.peaks (1.39, 3.06, 42.04 ppm; 3.34 A): 2 out of 12 assignments used, quality = 1.00: HG2 LYS 86 + HE3 LYS 86 OK 99 100 100 99 2.0-2.9 3.9=64, 1.8/2752=39...(24) * HG2 LYS 86 + HE2 LYS 86 OK 90 100 90 100 3.2-3.9 3.9=64, 3.0/2753=31...(27) HB2 ARG 35 - HB3 ASP 30 far 0 86 0 - 5.1-7.2 HB2 ARG 35 - HE2 LYS 34 far 0 72 0 - 7.9-9.4 HB2 ARG 35 - HE3 LYS 34 far 0 80 0 - 7.9-10.3 HB VAL 82 - HE2 LYS 86 far 0 100 0 - 8.3-9.5 HG2 LYS 36 - HE2 LYS 34 far 0 77 0 - 9.2-11.5 HB VAL 82 - HE3 LYS 86 far 0 100 0 - 9.3-10.3 HB2 ARG 109 - HE2 LYS 86 far 0 100 0 - 9.4-10.3 HG2 LYS 36 - HE3 LYS 34 far 0 84 0 - 9.5-11.8 HB2 LEU 69 - HB3 ASP 30 far 0 95 0 - 9.8-11.3 HB2 ARG 109 - HE3 LYS 86 far 0 100 0 - 9.9-11.7 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 5 assignments used, quality = 1.00: HG3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.1-3.3 3.9=85, 1.8/2751=44...(24) * HG3 LYS 86 + HE2 LYS 86 OK 75 100 75 100 3.2-4.0 3.9=85, 1.8/2751=40...(27) HB3 LEU 29 + HB3 ASP 30 OK 26 77 70 49 3.7-5.2 6132/3.8=36, ~10922=7...(4) QB ALA 134 - HE2 LYS 86 far 0 83 0 - 8.4-8.8 QB ALA 134 - HE3 LYS 86 far 0 83 0 - 9.6-10.2 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 11 assignments used, quality = 1.00: * HD2 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.2-2.6 3.0=100 HD2 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 MET 68 - HB3 ASP 30 far 0 55 0 - 5.5-7.0 HB2 LYS 85 - HE3 LYS 86 far 0 87 0 - 6.0-8.2 HB2 LYS 85 - HE2 LYS 86 far 0 87 0 - 6.5-8.1 HG3 ARG 141 - HE2 LYS 86 far 0 87 0 - 7.8-11.1 HG3 ARG 141 - HE3 LYS 86 far 0 87 0 - 8.0-12.0 HB3 ARG 109 - HE2 LYS 86 far 0 81 0 - 8.7-10.4 HB3 LEU 95 - HB3 ASP 30 far 0 97 0 - 8.8-10.6 HB3 GLU 81 - HE2 LYS 86 far 0 68 0 - 9.5-11.1 HB3 ARG 109 - HE3 LYS 86 far 0 80 0 - 9.8-11.0 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 16 assignments used, quality = 1.00: * HD3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.3-2.9 3.0=100 HD3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.5-2.9 3.0=100 HD3 LYS 34 + HE3 LYS 34 OK 92 92 100 100 2.3-2.9 2.9=100 HD2 LYS 34 + HE3 LYS 34 OK 89 89 100 100 2.4-3.0 2.9=100 HD3 LYS 34 + HE2 LYS 34 OK 84 84 100 100 2.4-3.0 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 - 5.8-7.4 HG LEU 39 - HB3 ASP 30 far 0 57 0 - 7.9-9.6 HD3 LYS 36 - HE2 LYS 34 far 0 61 0 - 8.3-9.4 HD3 LYS 36 - HE3 LYS 34 far 0 69 0 - 8.5-9.6 HB2 ARG 141 - HE2 LYS 86 far 0 76 0 - 8.8-10.3 HB2 ARG 141 - HE3 LYS 86 far 0 76 0 - 9.1-10.8 HB3 LEU 72 - HB3 ASP 30 far 0 94 0 - 9.2-10.5 HG LEU 72 - HB3 ASP 30 far 0 83 0 - 9.3-10.6 HD3 LYS 36 - HB3 ASP 30 far 0 75 0 - 9.6-12.7 HB VAL 80 - HE2 LYS 86 far 0 63 0 - 9.9-11.4 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; 5.35 A increased from 4.50 A): 3 out of 10 assignments used, quality = 1.00: * HA LYS 86 + HE3 LYS 86 OK 100 100 100 100 4.6-5.1 2737/3.0=92, 2726/3.0=90...(26) HA LYS 86 + HE2 LYS 86 OK 100 100 100 100 4.3-5.2 2737/3.0=92, 2726/3.0=90...(32) HA LEU 29 + HB3 ASP 30 OK 54 95 95 59 5.1-6.2 10847/8446=24...(6) HA3 GLY 94 - HB3 ASP 30 far 0 91 0 - 7.5-9.3 HA3 GLY 143 - HE2 LYS 86 far 0 93 0 - 8.0-12.4 HA3 GLY 143 - HE3 LYS 86 far 0 93 0 - 8.2-12.6 HA2 GLY 143 - HE3 LYS 86 far 0 71 0 - 8.6-13.5 HA PHE 106 - HE2 LYS 86 far 0 99 0 - 8.7-10.0 HA2 GLY 143 - HE2 LYS 86 far 0 71 0 - 8.8-13.4 HA PHE 106 - HE3 LYS 86 far 0 99 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 2760 from aliabs.peaks (1.92, 3.06, 42.04 ppm; 4.56 A increased from 4.05 A): 2 out of 11 assignments used, quality = 1.00: * HB2 LYS 86 + HE3 LYS 86 OK 100 100 100 100 4.3-4.4 4.9=82, 1.8/2761=69...(42) QE MET 68 + HB3 ASP 30 OK 54 93 70 83 4.0-5.2 8450=66, 3.3/8446=28...(6) HB2 LYS 86 - HE2 LYS 86 far 0 100 0 - 5.2-5.3 HG13 ILE 83 - HE2 LYS 86 far 0 99 0 - 7.2-8.2 HG13 ILE 83 - HE3 LYS 86 far 0 99 0 - 8.6-9.5 HB2 ARG 140 - HE2 LYS 86 far 0 100 0 - 8.8-10.2 QE MET 68 - HE3 LYS 34 far 0 91 0 - 8.9-11.6 HB ILE 136 - HE2 LYS 86 far 0 94 0 - 8.9-9.4 QE MET 68 - HE2 LYS 34 far 0 84 0 - 9.3-11.4 HB2 ARG 140 - HE3 LYS 86 far 0 100 0 - 9.5-11.4 HB2 ARG 89 - HE3 LYS 86 far 0 97 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 2761 from aliabs.peaks (2.19, 3.06, 42.04 ppm; 4.18 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 3.7-4.5 2739/3.0=81, 2728/3.0=74...(33) HB3 LYS 86 + HE2 LYS 86 OK 25 100 25 100 4.3-4.8 2739/3.0=81, 2728/3.0=74...(36) HG LEU 29 - HB3 ASP 30 far 0 53 0 - 5.9-7.7 Violated in 0 structures by 0.00 A. Peak 2762 from aliabs.peaks (1.39, 3.06, 42.04 ppm; 3.35 A): 2 out of 12 assignments used, quality = 1.00: * HG2 LYS 86 + HE3 LYS 86 OK 99 100 100 99 2.0-2.9 3.9=64, 1.8/2752=40...(24) HG2 LYS 86 + HE2 LYS 86 OK 90 100 90 100 3.2-3.9 3.9=64, 3.0/2753=31...(27) HB2 ARG 35 - HB3 ASP 30 far 0 84 0 - 5.1-7.2 HB2 ARG 35 - HE2 LYS 34 far 0 75 0 - 7.9-9.4 HB2 ARG 35 - HE3 LYS 34 far 0 81 0 - 7.9-10.3 HB VAL 82 - HE2 LYS 86 far 0 100 0 - 8.3-9.5 HG2 LYS 36 - HE2 LYS 34 far 0 79 0 - 9.2-11.5 HB VAL 82 - HE3 LYS 86 far 0 100 0 - 9.3-10.3 HB2 ARG 109 - HE2 LYS 86 far 0 100 0 - 9.4-10.3 HG2 LYS 36 - HE3 LYS 34 far 0 86 0 - 9.5-11.8 HB2 LEU 69 - HB3 ASP 30 far 0 93 0 - 9.8-11.3 HB2 ARG 109 - HE3 LYS 86 far 0 100 0 - 9.9-11.7 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 5 assignments used, quality = 1.00: * HG3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.1-3.3 3.9=85, 1.8/2762=44...(24) HG3 LYS 86 + HE2 LYS 86 OK 75 100 75 100 3.2-4.0 3.9=85, 1.8/2751=40...(27) HB3 LEU 29 + HB3 ASP 30 OK 26 75 70 49 3.7-5.2 6132/3.8=36, ~10922=8...(4) QB ALA 134 - HE2 LYS 86 far 0 83 0 - 8.4-8.8 QB ALA 134 - HE3 LYS 86 far 0 83 0 - 9.6-10.2 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 11 assignments used, quality = 1.00: * HD2 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.8-3.0 3.0=100 HD2 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.2-2.6 3.0=100 HB2 MET 68 - HB3 ASP 30 far 0 53 0 - 5.5-7.0 HB2 LYS 85 - HE3 LYS 86 far 0 87 0 - 6.0-8.2 HB2 LYS 85 - HE2 LYS 86 far 0 87 0 - 6.5-8.1 HG3 ARG 141 - HE2 LYS 86 far 0 87 0 - 7.8-11.1 HG3 ARG 141 - HE3 LYS 86 far 0 87 0 - 8.0-12.0 HB3 ARG 109 - HE2 LYS 86 far 0 80 0 - 8.7-10.4 HB3 LEU 95 - HB3 ASP 30 far 0 95 0 - 8.8-10.6 HB3 GLU 81 - HE2 LYS 86 far 0 68 0 - 9.5-11.1 HB3 ARG 109 - HE3 LYS 86 far 0 81 0 - 9.8-11.0 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 16 assignments used, quality = 1.00: * HD3 LYS 86 + HE3 LYS 86 OK 100 100 100 100 2.5-2.9 3.0=100 HD3 LYS 86 + HE2 LYS 86 OK 100 100 100 100 2.3-2.9 3.0=100 HD3 LYS 34 + HE3 LYS 34 OK 93 93 100 100 2.3-2.9 2.9=100 HD2 LYS 34 + HE3 LYS 34 OK 91 91 100 100 2.4-3.0 2.9=100 HD3 LYS 34 + HE2 LYS 34 OK 87 87 100 100 2.4-3.0 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 - 5.8-7.4 HG LEU 39 - HB3 ASP 30 far 0 56 0 - 7.9-9.6 HD3 LYS 36 - HE2 LYS 34 far 0 63 0 - 8.3-9.4 HD3 LYS 36 - HE3 LYS 34 far 0 70 0 - 8.5-9.6 HB2 ARG 141 - HE2 LYS 86 far 0 76 0 - 8.8-10.3 HB2 ARG 141 - HE3 LYS 86 far 0 76 0 - 9.1-10.8 HB3 LEU 72 - HB3 ASP 30 far 0 93 0 - 9.2-10.5 HG LEU 72 - HB3 ASP 30 far 0 81 0 - 9.3-10.6 HD3 LYS 36 - HB3 ASP 30 far 0 73 0 - 9.6-12.7 HB VAL 80 - HE2 LYS 86 far 0 63 0 - 9.9-11.4 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 6 assignments used, quality = 1.00: * HB2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 141 - HA ASN 139 far 0 39 0 - 6.9-7.9 HG2 ARG 144 - HA ASN 139 far 0 35 0 - 7.7-12.6 HG3 ARG 144 - HA ASN 139 far 0 46 0 - 8.7-12.8 HD3 LYS 61 - HA ASP 16 far 0 39 0 - 9.1-15.3 HD2 LYS 61 - HA ASP 16 far 0 41 0 - 9.2-15.9 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 7 assignments used, quality = 1.00: * HB3 LEU 87 + HA LEU 87 OK 100 100 100 100 2.3-3.0 3.0=100 HG13 ILE 58 - HA ASP 16 far 3 59 5 - 3.9-8.6 HG12 ILE 58 - HA ASP 16 far 0 64 0 - 5.2-9.7 HD3 LYS 123 - HA ARG 124 far 0 75 0 - 7.3-7.7 HG2 LYS 61 - HA ASP 16 far 0 49 0 - 9.0-14.1 QG2 THR 107 - HA ASP 16 far 0 47 0 - 9.6-15.6 HG3 LYS 61 - HA ASP 16 far 0 37 0 - 9.8-14.7 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 5 assignments used, quality = 1.00: * HG LEU 87 + HA LEU 87 OK 100 100 100 100 3.1-3.9 2.1/2775=84, 4.3=80...(15) HG2 LYS 85 - HA LEU 87 far 0 76 0 - 6.8-7.6 QB ALA 104 - HA LEU 87 far 0 89 0 - 8.1-8.8 HG12 ILE 83 - HA ASN 139 far 0 42 0 - 8.2-8.8 HG12 ILE 83 - HA LEU 87 far 0 97 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 2774 from aliabs.peaks (0.71, 4.64, 53.94 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-3.3 2802=100, 2803/3.0=62...(16) QD1 LEU 87 - HA LEU 87 far 0 96 0 - 3.9-4.1 QD2 LEU 87 - HA ASN 139 far 0 46 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 2775 from aliabs.peaks (0.72, 4.64, 53.94 ppm; 3.32 A increased from 3.12 A): 1 out of 3 assignments used, quality = 0.96: QD2 LEU 87 + HA LEU 87 OK 96 96 100 100 2.2-3.3 2802=92, 2803/3.0=55...(16) ! QD1 LEU 87 - HA LEU 87 far 0 100 0 - 3.9-4.1 QD2 LEU 87 - HA ASN 139 far 0 41 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 2778 from aliabs.peaks (4.64, 1.62, 42.12 ppm; 4.26 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLN 111 - HB3 LEU 64 far 0 67 0 - 6.5-7.9 HA GLN 62 - HB3 LEU 64 far 0 94 0 - 7.5-8.4 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): 1 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 far 0 74 0 - 4.8-5.6 HG12 ILE 58 - HB3 LEU 64 far 0 93 0 - 6.3-7.0 HB3 LEU 97 - HB3 LEU 64 far 0 55 0 - 7.5-10.0 HG13 ILE 58 - HB3 LEU 64 far 0 88 0 - 7.5-8.0 HG12 ILE 101 - HB3 LEU 64 far 0 94 0 - 8.1-10.3 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 2.5-3.0 3.0=100 HG2 LYS 85 - HB2 LEU 87 far 0 76 0 - 5.5-6.8 QB ALA 60 - HB3 LEU 64 far 0 57 0 - 6.6-8.4 HG12 ILE 83 - HB2 LEU 87 far 0 97 0 - 7.6-10.3 QB ALA 104 - HB3 LEU 64 far 0 80 0 - 8.0-9.3 HG LEU 79 - HB2 LEU 87 far 0 100 0 - 9.1-12.3 QB ALA 104 - HB2 LEU 87 far 0 89 0 - 9.5-10.5 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 2.2-3.2 3.1=100 QD1 LEU 87 + HB2 LEU 87 OK 96 96 100 100 2.0-2.5 3.2=100 QD2 LEU 66 - HB3 LEU 64 far 6 62 10 - 3.6-6.6 QD2 LEU 39 - HB3 LEU 64 far 0 81 0 - 7.3-8.9 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 2.0-2.5 3.2=100 QD2 LEU 87 + HB2 LEU 87 OK 96 96 100 100 2.2-3.2 3.1=100 QD2 LEU 39 - HB3 LEU 64 far 0 55 0 - 7.3-8.9 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 2.3-3.0 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 - 9.3-13.0 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 0 76 0 - 5.9-7.2 HG12 ILE 83 - HB3 LEU 87 far 0 97 0 - 7.5-11.1 HG LEU 79 - HB3 LEU 87 far 0 100 0 - 9.2-12.9 QB ALA 104 - HB3 LEU 87 far 0 89 0 - 9.5-9.9 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 2.2-3.2 3.1=100 QD1 LEU 87 + HB3 LEU 87 OK 96 96 100 100 2.2-2.6 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 2.2-2.6 3.2=100 QD2 LEU 87 + HB3 LEU 87 OK 96 96 100 100 2.2-3.2 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): 1 out of 2 assignments used, quality = 1.00: * HA LEU 87 + HG LEU 87 OK 100 100 100 100 3.1-3.9 4.3=100 HA PRO 129 - HG LEU 79 far 0 87 0 - 7.4-7.9 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 3 assignments used, quality = 1.00: * HB2 LEU 87 + HG LEU 87 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LEU 79 + HG LEU 79 OK 57 57 100 100 3.0-3.0 3.0=100 HB2 LEU 87 - HG LEU 79 far 0 89 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 2796 from aliabs.peaks (1.24, 1.31, 26.06 ppm; 3.94 A): 1 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 far 0 48 0 - 4.6-4.9 HB3 LEU 87 - HG LEU 79 far 0 89 0 - 9.2-12.9 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 - 7.5-10.4 QD1 LEU 87 - HG LEU 79 far 0 82 0 - 8.3-9.6 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 - 7.5-10.4 QD1 LEU 87 - HG LEU 79 far 0 89 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 2802 from aliabs.peaks (4.64, 0.71, 22.08 ppm; 3.33 A increased from 2.81 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.2-3.3 2775=93, 3.0/2803=59...(17) HA GLN 111 - QD2 LEU 39 far 0 48 0 - 9.5-10.9 HA ASN 139 - QD2 LEU 87 far 0 97 0 - 9.6-11.2 HA ASP 32 - QD2 LEU 39 far 0 70 0 - 9.9-10.7 Violated in 0 structures by 0.00 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 2.2-3.2 3.1=95, 3.0/2802=45...(14) HB3 LEU 26 + QD2 LEU 39 OK 38 42 95 95 2.7-3.8 3.1/8121=29...(19) HB3 LEU 64 - QD2 LEU 39 far 0 70 0 - 7.3-8.9 HB2 LEU 79 - QD2 LEU 87 far 0 71 0 - 7.8-10.7 HG LEU 108 - QD2 LEU 87 far 0 95 0 - 8.4-10.9 HD2 LYS 24 - QD2 LEU 39 far 0 70 0 - 9.0-11.7 HG3 LYS 34 - QD2 LEU 39 far 0 70 0 - 9.4-9.8 HB2 LYS 114 - QD2 LEU 39 far 0 35 0 - 9.9-10.6 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 4 assignments used, quality = 1.00: * HB3 LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.2-3.2 3.1=100 QG2 THR 107 - QD2 LEU 87 far 0 83 0 - 9.9-12.3 HD3 LYS 123 - QD2 LEU 39 far 0 69 0 - 10.0-11.8 QG2 THR 107 - QD2 LEU 39 far 0 53 0 - 10.0-10.8 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 6 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 0 76 0 - 4.2-4.5 HG12 ILE 83 - QD2 LEU 87 far 0 97 0 - 6.2-8.9 HG LEU 79 - QD2 LEU 87 far 0 100 0 - 7.5-10.4 QB ALA 104 - QD2 LEU 87 far 0 89 0 - 7.8-9.4 HG3 LYS 24 - QD2 LEU 39 far 0 71 0 - 9.4-10.9 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; 4.32 A increased from 3.64 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 87 + QD1 LEU 87 OK 100 100 100 100 3.9-4.1 4.0=100 Violated in 0 structures by 0.00 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 2.0-2.5 3.2=100 HB2 LEU 79 - QD1 LEU 87 far 0 71 0 - 8.3-9.5 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 1 assignment used, quality = 1.00: * HB3 LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.2-2.6 3.2=100 Violated in 0 structures by 0.00 A. Peak 2813 from aliabs.peaks (1.31, 0.72, 25.72 ppm; 3.06 A): 1 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 far 0 76 0 - 3.5-4.3 HG12 ILE 83 - QD1 LEU 87 far 0 97 0 - 7.6-8.9 HG LEU 79 - QD1 LEU 87 far 0 100 0 - 8.3-9.6 QB ALA 104 - QD1 LEU 87 far 0 89 0 - 9.5-9.9 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 2 assignments used, quality = 1.00: * HB2 TRP 88 + HA TRP 88 OK 100 100 100 100 2.6-2.7 3.0=100 HD3 ARG 109 - HA TRP 88 far 0 97 0 - 8.4-10.8 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 4 assignments used, quality = 1.00: * HB3 TRP 88 + HA TRP 88 OK 100 100 100 100 3.0-3.0 3.0=100 HE3 LYS 34 - HA PHE 38 far 0 32 0 - 8.5-9.8 HE2 LYS 34 - HA PHE 38 far 0 29 0 - 8.9-10.1 HE2 LYS 86 - HA TRP 88 far 0 98 0 - 9.6-10.5 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 1.9-2.6 2822=100, 8993/8991=45...(16) 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 4 assignments used, quality = 1.00: * HB ILE 91 + HA TRP 88 OK 100 100 100 100 2.5-3.5 2953=100, 7055/7046=58...(17) HG3 GLU 37 - HA PHE 38 far 0 25 0 - 5.2-6.5 HG2 MET 46 - HA PHE 38 far 0 38 0 - 9.6-11.8 HG2 MET 59 - HA TRP 88 far 0 99 0 - 9.7-12.4 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 1 assignment used, quality = 1.00: * HA TRP 88 + HB2 TRP 88 OK 100 100 100 100 2.6-2.7 3.0=100 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 - 9.5-10.7 HE3 LYS 86 - HB2 TRP 88 far 0 97 0 - 10.0-10.7 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 3.5-3.7 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 1 assignment used, quality = 1.00: * HA TRP 88 + HB3 TRP 88 OK 100 100 100 100 3.0-3.0 3.0=100 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 - 8.2-10.5 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 2.5-2.6 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 2.4-3.0 3.0=100 HB ILE 101 - HA ARG 89 far 0 60 0 - 7.1-7.8 HB2 LYS 86 - HA ARG 89 far 0 97 0 - 7.2-9.1 HB3 PRO 98 - HA ARG 89 far 0 87 0 - 9.5-10.6 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 2.3-2.5 3.0=100 HB3 LYS 93 - HA ARG 89 far 0 98 0 - 4.7-5.2 HB ILE 101 - HA ARG 89 far 0 100 0 - 7.1-7.8 HB2 LYS 86 - HA ARG 89 far 0 78 0 - 7.2-9.1 Violated in 0 structures by 0.00 A. Peak 2852 from aliabs.peaks (1.67, 4.30, 59.11 ppm; 4.02 A increased from 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 89 + HA ARG 89 OK 100 100 100 100 3.3-3.9 3.8=100 HD3 LYS 93 - HA ARG 89 far 0 100 0 - 5.3-6.5 HG LEU 97 - HA ARG 89 far 0 87 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 2853 from aliabs.peaks (1.72, 4.30, 59.11 ppm; 3.76 A increased from 3.54 A): 1 out of 5 assignments used, quality = 1.00: * HG3 ARG 89 + HA ARG 89 OK 100 100 100 100 2.5-3.8 3.8=100 HD2 LYS 93 - HA ARG 89 far 0 87 0 - 5.3-6.2 HB3 LEU 95 - HA ARG 89 far 0 78 0 - 9.2-9.7 HD2 LYS 86 - HA ARG 89 far 0 73 0 - 9.5-11.6 HB2 LYS 85 - HA ARG 89 far 0 99 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 2854 from aliabs.peaks (3.25, 4.30, 59.11 ppm; 4.88 A increased from 4.34 A): 2 out of 2 assignments used, quality = 0.99: HD3 ARG 89 + HA ARG 89 OK 92 93 100 99 2.3-5.0 3.0/2853=85, 5.5=71...(5) * HD2 ARG 89 + HA ARG 89 OK 89 100 90 99 3.1-5.4 3.0/2853=85, 5.5=71...(5) Violated in 0 structures by 0.00 A. Peak 2855 from aliabs.peaks (3.23, 4.30, 59.11 ppm; 4.88 A increased from 4.34 A): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 89 + HA ARG 89 OK 99 100 100 99 2.3-5.0 3.0/2853=85, 5.5=71...(5) HD2 ARG 89 + HA ARG 89 OK 83 93 90 99 3.1-5.4 3.0/2853=85, 5.5=71...(5) Violated in 0 structures by 0.00 A. Peak 2858 from aliabs.peaks (4.25, 4.30, 59.11 ppm; 4.43 A increased from 3.94 A): 2 out of 3 assignments used, quality = 0.96: * HB THR 92 + HA ARG 89 OK 90 100 90 100 4.3-4.9 2999=88, 2.1/8947=86...(8) HB THR 99 + HA ARG 89 OK 63 89 100 71 3.8-4.6 2.1/8949=50...(4) HA LYS 93 - HA ARG 89 far 0 63 0 - 6.2-6.6 Violated in 0 structures by 0.00 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 2.4-3.0 3.0=100 HA SER 100 - HB2 ARG 89 far 0 100 0 - 7.0-10.6 HA ARG 89 - HB2 LYS 86 far 0 60 0 - 7.2-9.1 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 - 4.7-6.3 HB2 LYS 86 - HB2 ARG 89 far 0 78 0 - 5.5-9.1 HB3 ARG 89 - HB2 LYS 86 far 0 60 0 - 5.6-9.1 HB ILE 101 - HB2 ARG 89 far 0 100 0 - 8.4-10.5 HG13 ILE 83 - HB2 LYS 86 far 0 29 0 - 8.5-9.3 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 4 assignments used, quality = 1.00: * HG2 ARG 89 + HB2 ARG 89 OK 100 100 100 100 2.2-3.0 2.8=100 HD3 LYS 93 - HB2 ARG 89 far 0 100 0 - 5.1-7.2 HG2 ARG 89 - HB2 LYS 86 far 0 60 0 - 5.8-9.9 HG LEU 97 - HB2 ARG 89 far 0 87 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 2863 from aliabs.peaks (1.72, 1.93, 28.79 ppm; 3.14 A): 1 out of 8 assignments used, quality = 1.00: * HG3 ARG 89 + HB2 ARG 89 OK 100 100 100 100 2.4-3.0 2.8=100 HD2 LYS 86 - HB2 LYS 86 far 0 37 0 - 3.6-4.0 HD2 LYS 93 - HB2 ARG 89 far 0 87 0 - 4.5-6.7 HB2 LYS 85 - HB2 LYS 86 far 0 59 0 - 5.3-6.2 HG3 ARG 89 - HB2 LYS 86 far 0 60 0 - 6.3-10.2 HB2 LYS 85 - HB2 ARG 89 far 0 99 0 - 7.7-10.3 HD2 LYS 86 - HB2 ARG 89 far 0 73 0 - 8.4-12.1 HB3 ARG 109 - HB2 LYS 86 far 0 60 0 - 9.0-10.5 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 2.4-4.0 3.5=100 HD3 ARG 89 + HB2 ARG 89 OK 93 93 100 100 2.6-3.8 3.5=100 HD2 ARG 89 - HB2 LYS 86 far 0 60 0 - 6.4-11.2 HD3 ARG 89 - HB2 LYS 86 far 0 52 0 - 6.6-10.5 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 2.6-3.8 3.5=100 HD2 ARG 89 + HB2 ARG 89 OK 93 93 100 100 2.4-4.0 3.5=100 HD2 ARG 89 - HB2 LYS 86 far 0 52 0 - 6.4-11.2 HD3 ARG 89 - HB2 LYS 86 far 0 60 0 - 6.6-10.5 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 2.3-2.5 3.0=100 HA SER 100 - HB3 ARG 89 far 0 100 0 - 7.0-9.1 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 - 5.6-9.1 HB ILE 101 - HB3 ARG 89 far 0 60 0 - 8.3-9.3 HB3 PRO 98 - HB3 ARG 89 far 0 87 0 - 9.7-11.9 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 3 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 - 4.6-7.5 HG LEU 97 - HB3 ARG 89 far 0 87 0 - 9.0-10.4 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 4 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 - 4.6-6.9 HD2 LYS 86 - HB3 ARG 89 far 0 73 0 - 8.5-12.1 HB2 LYS 85 - HB3 ARG 89 far 0 99 0 - 8.9-10.5 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 2.3-3.6 3.5=100 HD3 ARG 89 + HB3 ARG 89 OK 93 93 100 100 2.1-3.6 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 2.1-3.6 3.5=100 HD2 ARG 89 + HB3 ARG 89 OK 93 93 100 100 2.3-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 2875 from aliabs.peaks (4.30, 1.67, 27.30 ppm; 3.84 A increased from 3.23 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 89 + HG2 ARG 89 OK 100 100 100 100 3.3-3.9 3.8=100 HA ARG 140 + HG2 ARG 140 OK 77 77 100 100 2.7-3.7 3.8=100 HA ARG 140 - HG3 ARG 141 far 0 66 0 - 5.7-7.5 HA SER 100 - HG2 ARG 89 far 0 100 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 2876 from aliabs.peaks (1.93, 1.67, 27.30 ppm; 2.85 A): 2 out of 8 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 78 79 100 100 2.4-2.9 2.9=91, 7824/7826=35...(28) HB2 ARG 140 - HG3 ARG 141 far 0 68 0 - 3.8-8.3 HB ILE 136 - HG2 ARG 140 far 0 80 0 - 4.7-5.7 HB2 LYS 86 - HG2 ARG 89 far 0 97 0 - 5.8-9.9 HB ILE 136 - HG3 ARG 141 far 0 69 0 - 8.1-11.3 HB ILE 101 - HG2 ARG 89 far 0 60 0 - 9.4-11.3 HG13 ILE 83 - HG2 ARG 140 far 0 80 0 - 9.5-11.2 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 13 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 2.8-3.0 2.9=100 HB3 ARG 141 + HG3 ARG 141 OK 62 62 100 100 2.4-2.6 2.8=100 HB2 ARG 140 + HG2 ARG 140 OK 46 46 100 100 2.4-2.9 2.9=100 HB3 LYS 93 - HG2 ARG 89 far 0 98 0 - 3.7-7.5 HB2 ARG 140 - HG3 ARG 141 far 0 38 0 - 3.8-8.3 HB3 ARG 141 - HG2 ARG 140 far 0 73 0 - 3.8-6.4 HB3 ARG 140 - HG3 ARG 141 far 0 66 0 - 4.6-7.4 HB2 LYS 86 - HG2 ARG 89 far 0 78 0 - 5.8-9.9 HB2 ARG 144 - HG3 ARG 141 far 0 36 0 - 6.8-12.8 HB2 ARG 144 - HG2 ARG 140 far 0 44 0 - 7.8-14.7 HB ILE 101 - HG2 ARG 89 far 0 100 0 - 9.4-11.3 HG13 ILE 83 - HG2 ARG 140 far 0 41 0 - 9.5-11.2 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 11 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 3 58 5 - 2.7-8.0 HD2 LYS 93 - HG2 ARG 89 far 0 87 0 - 3.4-7.7 HB3 ARG 144 - HG3 ARG 141 far 0 68 0 - 5.5-12.0 HB3 ARG 144 - HG2 ARG 140 far 0 79 0 - 6.4-13.2 HB2 LYS 85 - HG2 ARG 89 far 0 99 0 - 7.3-10.5 HB3 ARG 109 - HG2 ARG 140 far 0 80 0 - 7.9-10.4 HD2 LYS 86 - HG2 ARG 140 far 0 52 0 - 8.7-10.2 HD2 LYS 86 - HG2 ARG 89 far 0 73 0 - 9.5-12.9 HD2 LYS 86 - HG3 ARG 141 far 0 44 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 2880 from aliabs.peaks (3.25, 1.67, 27.30 ppm; 3.08 A increased from 2.90 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 89 + HG2 ARG 89 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 89 + HG2 ARG 89 OK 93 93 100 100 2.3-3.0 3.0=100 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 98 100 100 98 2.3-3.0 3.0=97, 2889/1.8=22...(4) HD2 ARG 89 + HG2 ARG 89 OK 91 93 100 98 2.3-3.0 3.0=97, 2889/1.8=20...(4) HD3 ARG 140 + HG2 ARG 140 OK 64 64 100 100 2.2-3.0 2.9=100 HD2 ARG 140 + HG2 ARG 140 OK 64 64 100 100 2.3-2.9 2.9=100 HD3 ARG 141 + HG3 ARG 141 OK 36 36 100 98 2.3-3.0 3.0=97, 3.5/1969=18...(6) HD2 ARG 140 - HG3 ARG 141 far 3 54 5 - 3.1-9.9 HD3 ARG 140 - HG3 ARG 141 far 3 54 5 - 3.2-9.9 HD3 ARG 141 - HG2 ARG 140 far 0 44 0 - 5.3-9.7 Violated in 0 structures by 0.00 A. Peak 2883 from aliabs.peaks (4.30, 1.72, 27.30 ppm; 3.84 A increased from 3.42 A): 2 out of 3 assignments used, quality = 1.00: * HA ARG 89 + HG3 ARG 89 OK 100 100 100 100 2.5-3.8 3.8=100 HA ARG 140 + HG3 ARG 140 OK 65 65 100 100 3.7-4.0 3.8=100 HA SER 100 - HG3 ARG 89 far 0 100 0 - 7.0-11.1 Violated in 0 structures by 0.00 A. Peak 2884 from aliabs.peaks (1.93, 1.72, 27.30 ppm; 3.07 A increased from 2.89 A): 2 out of 6 assignments used, quality = 1.00: * HB2 ARG 89 + HG3 ARG 89 OK 100 100 100 100 2.4-3.0 2.8=100 HB2 ARG 140 + HG3 ARG 140 OK 66 66 100 100 2.2-3.0 2.9=100 HB ILE 136 - HG3 ARG 140 far 0 68 0 - 4.1-6.3 HB2 LYS 86 - HG3 ARG 89 far 0 97 0 - 6.3-10.2 HB ILE 101 - HG3 ARG 89 far 0 60 0 - 7.7-11.4 HB3 PRO 98 - HG3 ARG 89 far 0 87 0 - 8.7-12.8 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 8 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 2.5-2.9 2.9=99, 4706/3.8=33...(27) HB2 ARG 140 + HG3 ARG 140 OK 37 37 100 100 2.2-3.0 2.9=99, 4.0/7827=25...(27) HB3 LYS 93 - HG3 ARG 89 far 0 98 0 - 3.6-7.1 HB3 ARG 141 - HG3 ARG 140 far 0 61 0 - 3.8-6.5 HB2 LYS 86 - HG3 ARG 89 far 0 78 0 - 6.3-10.2 HB ILE 101 - HG3 ARG 89 far 0 100 0 - 7.7-11.4 HB2 ARG 144 - HG3 ARG 140 far 0 35 0 - 8.5-15.5 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 7 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 HG3 ARG 141 - HG3 ARG 140 far 3 54 5 - 2.7-8.0 HD3 LYS 93 - HG3 ARG 89 far 0 100 0 - 3.6-7.6 HG13 ILE 136 - HG3 ARG 140 far 0 68 0 - 5.6-7.9 HG LEU 97 - HG3 ARG 89 far 0 87 0 - 8.1-10.4 HB2 ARG 145 - HG3 ARG 140 far 0 68 0 - 9.3-18.9 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; 3.16 A increased from 2.97 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 89 + HG3 ARG 89 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 89 + HG3 ARG 89 OK 93 93 100 100 2.3-3.0 3.0=100 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 2.2-3.0 3.0=100 HD2 ARG 140 + HG3 ARG 140 OK 53 53 100 100 2.3-3.0 2.9=100 HD3 ARG 140 + HG3 ARG 140 OK 53 53 100 100 2.4-3.0 2.9=100 HD3 ARG 141 - HG3 ARG 140 far 0 35 0 - 4.2-9.5 Violated in 0 structures by 0.00 A. Peak 2891 from aliabs.peaks (4.30, 3.25, 43.17 ppm; 5.08 A increased from 4.27 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 89 + HD2 ARG 89 OK 99 100 100 99 3.1-5.4 2853/3.0=88, 5.5=80...(5) HA ARG 89 + HD3 ARG 89 OK 80 81 100 99 2.3-5.0 2853/3.0=88, 5.5=80...(5) HA SER 100 - HD3 ARG 89 far 0 81 0 - 6.4-10.5 HA SER 100 - HD2 ARG 89 far 0 100 0 - 7.7-11.1 Violated in 0 structures by 0.00 A. Peak 2892 from aliabs.peaks (1.93, 3.25, 43.17 ppm; 3.71 A): 2 out of 9 assignments used, quality = 1.00: * HB2 ARG 89 + HD2 ARG 89 OK 100 100 100 100 2.4-4.0 3.5=100 HB2 ARG 89 + HD3 ARG 89 OK 81 81 100 100 2.6-3.8 3.5=100 HB2 LYS 86 - HD2 ARG 89 far 0 97 0 - 6.4-11.2 HB2 LYS 86 - HD3 ARG 89 far 0 74 0 - 6.6-10.5 HB ILE 101 - HD3 ARG 89 far 0 42 0 - 7.3-11.6 HB3 PRO 98 - HD3 ARG 89 far 0 64 0 - 8.4-13.5 HB ILE 101 - HD2 ARG 89 far 0 60 0 - 8.4-11.8 HB3 PRO 98 - HD2 ARG 89 far 0 87 0 - 8.6-12.8 QE MET 68 - HD2 ARG 89 far 0 87 0 - 9.8-13.4 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 9 assignments used, quality = 1.00: * HB3 ARG 89 + HD2 ARG 89 OK 100 100 100 100 2.3-3.6 3.5=100 HB3 ARG 89 + HD3 ARG 89 OK 81 81 100 100 2.1-3.6 3.5=100 HB3 LYS 93 - HD2 ARG 89 far 5 98 5 - 2.7-7.2 HB3 LYS 93 - HD3 ARG 89 far 4 76 5 - 4.3-7.5 HB2 LYS 86 - HD2 ARG 89 far 0 78 0 - 6.4-11.2 HB2 LYS 86 - HD3 ARG 89 far 0 56 0 - 6.6-10.5 HB ILE 101 - HD3 ARG 89 far 0 80 0 - 7.3-11.6 HB ILE 101 - HD2 ARG 89 far 0 100 0 - 8.4-11.8 QE MET 68 - HD2 ARG 89 far 0 92 0 - 9.8-13.4 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 2.3-3.0 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 5 100 5 - 3.4-7.1 HD3 LYS 93 - HD3 ARG 89 far 0 81 0 - 4.3-8.7 HG LEU 97 - HD2 ARG 89 far 0 87 0 - 7.8-12.2 HG LEU 97 - HD3 ARG 89 far 0 64 0 - 8.2-12.6 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 9 assignments used, quality = 1.00: * HG3 ARG 89 + HD2 ARG 89 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 89 + HD3 ARG 89 OK 81 81 100 100 2.3-3.0 3.0=100 HD2 LYS 93 - HD2 ARG 89 far 9 87 10 - 2.7-6.6 HD2 LYS 93 - HD3 ARG 89 far 6 64 10 - 4.0-7.8 HB2 LYS 85 - HD3 ARG 89 far 0 79 0 - 8.6-12.0 HB2 LYS 85 - HD2 ARG 89 far 0 99 0 - 9.2-12.1 HB3 LEU 95 - HD2 ARG 89 far 0 78 0 - 9.2-13.7 HD2 LYS 86 - HD2 ARG 89 far 0 73 0 - 9.8-13.8 HB3 LEU 95 - HD3 ARG 89 far 0 56 0 - 9.9-14.0 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; 4.94 A increased from 4.65 A): 4 out of 6 assignments used, quality = 1.00: * HA ARG 89 + HD3 ARG 89 OK 99 100 100 99 2.3-5.0 2853/3.0=86, 5.5=74...(5) HA ARG 89 + HD2 ARG 89 OK 72 81 90 99 3.1-5.4 2853/3.0=86, 5.5=74...(5) HA ARG 140 + HD3 ARG 140 OK 50 59 85 100 4.1-5.4 4709/1.8=95, 4706/3.4=90...(28) HA ARG 140 + HD2 ARG 140 OK 38 59 65 100 3.1-5.5 4706/3.4=90, 4707/2.9=84...(28) HA SER 100 - HD3 ARG 89 far 0 100 0 - 6.4-10.5 HA SER 100 - HD2 ARG 89 far 0 81 0 - 7.7-11.1 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 13 assignments used, quality = 1.00: * HB2 ARG 89 + HD3 ARG 89 OK 100 100 100 100 2.6-3.8 3.5=100 HB2 ARG 89 + HD2 ARG 89 OK 81 81 100 100 2.4-4.0 3.5=100 HB2 ARG 140 + HD3 ARG 140 OK 51 60 85 100 2.8-4.1 3.4=100 HB2 ARG 140 + HD2 ARG 140 OK 36 60 60 100 2.4-4.1 3.4=100 HB ILE 136 - HD3 ARG 140 far 0 62 0 - 4.3-7.3 HB ILE 136 - HD2 ARG 140 far 0 62 0 - 4.7-6.5 HB2 LYS 86 - HD2 ARG 89 far 0 74 0 - 6.4-11.2 HB2 LYS 86 - HD3 ARG 89 far 0 97 0 - 6.6-10.5 HB ILE 101 - HD3 ARG 89 far 0 60 0 - 7.3-11.6 HB3 PRO 98 - HD3 ARG 89 far 0 87 0 - 8.4-13.5 HB ILE 101 - HD2 ARG 89 far 0 42 0 - 8.4-11.8 HB3 PRO 98 - HD2 ARG 89 far 0 64 0 - 8.6-12.8 QE MET 68 - HD2 ARG 89 far 0 64 0 - 9.8-13.4 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 17 assignments used, quality = 1.00: * HB3 ARG 89 + HD3 ARG 89 OK 100 100 100 100 2.1-3.6 3.5=100 HB3 ARG 89 + HD2 ARG 89 OK 81 81 100 100 2.3-3.6 3.5=100 HB3 ARG 140 + HD3 ARG 140 OK 59 59 100 100 2.1-3.7 3.4=100 HB3 ARG 140 + HD2 ARG 140 OK 59 59 100 100 2.2-3.7 3.4=100 HB2 ARG 140 + HD2 ARG 140 OK 33 33 100 100 2.4-4.1 3.4=100 HB2 ARG 140 + HD3 ARG 140 OK 33 33 100 100 2.8-4.1 3.4=100 HB3 LYS 93 - HD3 ARG 89 far 5 98 5 - 4.3-7.5 HB3 LYS 93 - HD2 ARG 89 far 4 76 5 - 2.7-7.2 HB3 ARG 141 - HD2 ARG 140 far 0 55 0 - 4.8-8.5 HB3 ARG 141 - HD3 ARG 140 far 0 55 0 - 4.8-8.5 HB2 ARG 144 - HD3 ARG 140 far 0 32 0 - 6.2-16.0 HB2 LYS 86 - HD2 ARG 89 far 0 56 0 - 6.4-11.2 HB2 LYS 86 - HD3 ARG 89 far 0 78 0 - 6.6-10.5 HB ILE 101 - HD3 ARG 89 far 0 100 0 - 7.3-11.6 HB2 ARG 144 - HD2 ARG 140 far 0 32 0 - 7.6-16.6 HB ILE 101 - HD2 ARG 89 far 0 80 0 - 8.4-11.8 QE MET 68 - HD2 ARG 89 far 0 69 0 - 9.8-13.4 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 2.3-3.0 3.0=100 HG2 ARG 140 + HD3 ARG 140 OK 56 56 100 100 2.2-3.0 2.9=100 HG2 ARG 140 + HD2 ARG 140 OK 56 56 100 100 2.3-2.9 2.9=100 HD3 LYS 93 - HD2 ARG 89 far 4 81 5 - 3.4-7.1 HG3 ARG 141 - HD2 ARG 140 far 2 49 5 - 3.1-9.9 HG3 ARG 141 - HD3 ARG 140 far 2 49 5 - 3.2-9.9 HD3 LYS 93 - HD3 ARG 89 far 0 100 0 - 4.3-8.7 HG13 ILE 136 - HD3 ARG 140 far 0 62 0 - 4.9-8.8 HG13 ILE 136 - HD2 ARG 140 far 0 62 0 - 4.9-7.9 HB2 ARG 145 - HD3 ARG 140 far 0 61 0 - 7.1-18.8 HG LEU 97 - HD2 ARG 89 far 0 64 0 - 7.8-12.2 HG LEU 97 - HD3 ARG 89 far 0 87 0 - 8.2-12.6 HB2 ARG 145 - HD2 ARG 140 far 0 61 0 - 8.7-19.3 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 15 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 2.2-3.0 3.0=100 HG3 ARG 140 + HD2 ARG 140 OK 52 52 100 100 2.3-3.0 2.9=100 HG3 ARG 140 + HD3 ARG 140 OK 52 52 100 100 2.4-3.0 2.9=100 HD2 LYS 93 - HD3 ARG 89 far 9 87 10 - 4.0-7.8 HD2 LYS 93 - HD2 ARG 89 far 6 64 10 - 2.7-6.6 HB3 ARG 144 - HD3 ARG 140 far 0 61 0 - 5.3-14.4 HB3 ARG 144 - HD2 ARG 140 far 0 61 0 - 6.2-15.0 HB3 ARG 109 - HD3 ARG 140 far 0 61 0 - 8.0-12.1 HB3 ARG 109 - HD2 ARG 140 far 0 61 0 - 8.1-11.8 HB2 LYS 85 - HD3 ARG 89 far 0 99 0 - 8.6-12.0 HB2 LYS 85 - HD2 ARG 89 far 0 79 0 - 9.2-12.1 HB3 LEU 95 - HD2 ARG 89 far 0 56 0 - 9.2-13.7 HD2 LYS 86 - HD2 ARG 89 far 0 52 0 - 9.8-13.8 HB3 LEU 95 - HD3 ARG 89 far 0 78 0 - 9.9-14.0 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 5 assignments used, quality = 1.00: * HB2 GLU 90 + HA GLU 90 OK 100 100 100 100 2.8-3.0 3.0=100 HB3 GLU 90 + HA GLU 90 OK 95 95 100 100 2.2-2.4 3.0=100 HB VAL 63 - HA GLN 25 far 0 50 0 - 7.1-7.4 QE MET 59 - HA GLU 90 far 0 98 0 - 9.0-10.9 HB ILE 56 - HA GLN 25 far 0 26 0 - 9.4-9.9 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 5 assignments used, quality = 1.00: * HB3 GLU 90 + HA GLU 90 OK 100 100 100 100 2.2-2.4 3.0=100 HB2 GLU 90 + HA GLU 90 OK 95 95 100 100 2.8-3.0 3.0=100 HB VAL 63 - HA GLN 25 far 0 57 0 - 7.1-7.4 QE MET 59 - HA GLU 90 far 0 100 0 - 9.0-10.9 HB ILE 56 - HA GLN 25 far 0 45 0 - 9.4-9.9 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 2.6-3.7 2932=100, 2931/2.9=35...(15) HG3 GLU 90 + HA GLU 90 OK 90 90 100 100 3.6-4.0 3.8=94, 1.8/2939=86...(18) HG2 GLN 62 - HA GLN 25 far 0 51 0 - 7.4-11.2 HG3 GLU 75 - HA GLU 90 far 0 90 0 - 7.6-8.8 HG3 GLN 62 - HA GLN 25 far 0 50 0 - 8.4-10.0 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 5 assignments used, quality = 1.00: * HG3 GLU 90 + HA GLU 90 OK 95 100 95 100 3.6-4.0 3.8=86, 1.8/2939=82...(18) HG2 GLU 90 + HA GLU 90 OK 90 90 100 100 2.6-3.7 2939=100, 7042/2.9=29...(15) HG2 GLN 62 - HA GLN 25 far 0 56 0 - 7.4-11.2 HG3 GLN 62 - HA GLN 25 far 0 57 0 - 8.4-10.0 HB3 PRO 12 - HA GLN 25 far 0 43 0 - 9.0-17.1 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 5 assignments used, quality = 1.00: * HB2 LYS 93 + HA GLU 90 OK 100 100 100 100 3.3-3.6 3021=100, 1.8/3033=84...(4) HB3 GLU 28 - HA GLN 25 far 7 47 15 - 3.0-4.7 HB2 LYS 24 - HA GLN 25 far 0 30 0 - 4.6-5.8 HB3 LYS 76 - HA GLU 90 far 0 90 0 - 8.6-9.6 HB3 MET 68 - HA GLN 25 far 0 41 0 - 9.9-11.1 Violated in 0 structures by 0.00 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 2.8-3.3 3033=100, 1.8/3021=77...(4) HB3 LYS 24 - HA GLN 25 far 0 55 0 - 4.2-5.7 HB3 ARG 89 - HA GLU 90 far 0 98 0 - 4.6-5.6 QE MET 68 - HA GLU 90 far 0 73 0 - 7.6-8.1 HB2 GLN 62 - HA GLN 25 far 0 55 0 - 8.9-10.8 HB2 LYS 36 - HA GLN 25 far 0 46 0 - 9.9-11.0 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 2.8-3.0 3.0=100 HA GLU 90 + HB3 GLU 90 OK 84 84 100 100 2.2-2.4 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 6 assignments used, quality = 1.00: * HG2 GLU 90 + HB2 GLU 90 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLU 90 + HB2 GLU 90 OK 90 90 100 100 2.2-2.5 3.0=100 HG2 GLU 90 + HB3 GLU 90 OK 84 84 100 100 2.3-3.0 3.0=100 HG3 GLU 90 + HB3 GLU 90 OK 70 70 100 100 2.4-3.0 3.0=100 HG3 GLU 75 - HB3 GLU 90 far 0 70 0 - 5.6-7.4 HG3 GLU 75 - HB2 GLU 90 far 0 90 0 - 5.8-7.9 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 2.2-2.5 3.0=100 HG2 GLU 90 + HB2 GLU 90 OK 90 90 100 100 2.4-3.0 3.0=100 HG3 GLU 90 + HB3 GLU 90 OK 84 84 100 100 2.4-3.0 3.0=100 HG2 GLU 90 + HB3 GLU 90 OK 70 70 100 100 2.3-3.0 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 2.2-2.4 3.0=100 HA GLU 90 + HB2 GLU 90 OK 84 84 100 100 2.8-3.0 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 6 assignments used, quality = 1.00: * HG2 GLU 90 + HB3 GLU 90 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 90 + HB3 GLU 90 OK 90 90 100 100 2.4-3.0 3.0=100 HG2 GLU 90 + HB2 GLU 90 OK 84 84 100 100 2.4-3.0 3.0=100 HG3 GLU 90 + HB2 GLU 90 OK 70 70 100 100 2.2-2.5 3.0=100 HG3 GLU 75 - HB3 GLU 90 far 0 90 0 - 5.6-7.4 HG3 GLU 75 - HB2 GLU 90 far 0 70 0 - 5.8-7.9 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 2.4-3.0 3.0=100 HG2 GLU 90 + HB3 GLU 90 OK 90 90 100 100 2.3-3.0 3.0=100 HG3 GLU 90 + HB2 GLU 90 OK 84 84 100 100 2.2-2.5 3.0=100 HG2 GLU 90 + HB2 GLU 90 OK 70 70 100 100 2.4-3.0 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): 1 out of 3 assignments used, quality = 0.88: * HA GLU 90 + HG2 GLU 90 OK 88 100 90 98 2.6-3.7 2912=75, 2912/1.8=32...(15) HA GLU 90 - HG3 GLU 90 far 7 73 10 - 3.6-4.0 HA GLU 90 - HG3 GLU 75 far 0 39 0 - 7.6-8.8 Violated in 4 structures by 0.05 A. Peak 2933 from aliabs.peaks (2.02, 2.27, 36.00 ppm; 3.02 A): 4 out of 7 assignments used, quality = 1.00: * HB2 GLU 90 + HG2 GLU 90 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLU 90 + HG2 GLU 90 OK 95 95 100 100 2.3-3.0 3.0=100 HB2 GLU 90 + HG3 GLU 90 OK 73 73 100 100 2.2-2.5 3.0=100 HB3 GLU 90 + HG3 GLU 90 OK 65 65 100 100 2.4-3.0 3.0=100 HB3 GLU 90 - HG3 GLU 75 far 0 33 0 - 5.6-7.4 HB2 GLU 90 - HG3 GLU 75 far 0 39 0 - 5.8-7.9 QE MET 59 - HG2 GLU 90 far 0 98 0 - 9.9-12.7 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 11 assignments used, quality = 1.00: * HB3 GLU 90 + HG2 GLU 90 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 90 + HG2 GLU 90 OK 95 95 100 100 2.4-3.0 3.0=100 HB3 GLU 90 + HG3 GLU 90 OK 73 73 100 100 2.4-3.0 3.0=100 HB2 GLU 90 + HG3 GLU 90 OK 65 65 100 100 2.2-2.5 3.0=100 HB2 GLU 142 + HG3 GLU 142 OK 54 54 100 100 2.3-3.0 3.0=100 HB3 GLU 75 + HG3 GLU 75 OK 21 21 100 100 2.7-2.7 3.0=100 HB3 GLU 90 - HG3 GLU 75 far 0 39 0 - 5.6-7.4 HB2 GLU 90 - HG3 GLU 75 far 0 33 0 - 5.8-7.9 HB3 GLU 75 - HG2 GLU 90 far 0 68 0 - 8.2-10.8 HB3 GLU 75 - HG3 GLU 90 far 0 43 0 - 8.4-9.8 QE MET 59 - HG2 GLU 90 far 0 100 0 - 9.9-12.7 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): 1 out of 2 assignments used, quality = 0.61: HA GLU 90 + HG2 GLU 90 OK 61 73 85 98 2.6-3.7 2912=84, 2912/1.8=31...(15) ! HA GLU 90 - HG3 GLU 90 far 5 100 5 - 3.6-4.0 Violated in 4 structures by 0.06 A. Peak 2940 from aliabs.peaks (2.02, 2.26, 36.00 ppm; 3.02 A): 4 out of 5 assignments used, quality = 1.00: * HB2 GLU 90 + HG3 GLU 90 OK 100 100 100 100 2.2-2.5 3.0=100 HB3 GLU 90 + HG3 GLU 90 OK 95 95 100 100 2.4-3.0 3.0=100 HB2 GLU 90 + HG2 GLU 90 OK 73 73 100 100 2.4-3.0 3.0=100 HB3 GLU 90 + HG2 GLU 90 OK 65 65 100 100 2.3-3.0 3.0=100 QE MET 59 - HG2 GLU 90 far 0 69 0 - 9.9-12.7 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 8 assignments used, quality = 1.00: * HB3 GLU 90 + HG3 GLU 90 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLU 90 + HG3 GLU 90 OK 95 95 100 100 2.2-2.5 3.0=100 HB3 GLU 90 + HG2 GLU 90 OK 73 73 100 100 2.3-3.0 3.0=100 HB2 GLU 90 + HG2 GLU 90 OK 65 65 100 100 2.4-3.0 3.0=100 HB2 GLU 142 + HG3 GLU 142 OK 31 31 100 100 2.3-3.0 3.0=100 HB3 GLU 75 - HG2 GLU 90 far 0 43 0 - 8.2-10.8 HB3 GLU 75 - HG3 GLU 90 far 0 68 0 - 8.4-9.8 QE MET 59 - HG2 GLU 90 far 0 73 0 - 9.9-12.7 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 2 assignments used, quality = 1.00: * HB ILE 91 + HA ILE 91 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 MET 68 - HA ILE 91 far 0 71 0 - 8.5-9.0 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 - 6.8-7.2 HB2 LEU 64 - HA ILE 91 far 0 65 0 - 9.4-11.0 QD2 LEU 29 - HA ILE 91 far 0 78 0 - 9.8-10.6 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 3.3-3.4 3.8=100 HG3 LYS 93 - HA ILE 91 far 0 71 0 - 7.7-8.0 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 3.8-3.8 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 2.0-2.3 2987=100, 2989/2963=55...(28) 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 2.5-3.5 2828=100, 7046/7055=65...(17) HA LEU 64 - HB ILE 91 far 0 99 0 - 9.0-9.7 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 3.0-3.0 3.0=100 HA LEU 108 - HB ILE 91 far 0 78 0 - 6.2-6.8 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): 1 out of 3 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 far 0 89 0 - 4.1-4.6 HB2 LEU 64 - HB ILE 91 far 0 65 0 - 8.0-9.4 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 2.4-2.4 3.0=100 HG3 LYS 93 - HB ILE 91 far 0 71 0 - 9.3-9.5 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 2.5-2.5 3.0=100 HB2 LEU 116 - HB ILE 91 far 0 98 0 - 9.8-10.2 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 - 5.4-5.7 HB THR 74 - QG2 ILE 91 far 0 100 0 - 7.9-8.2 HA THR 107 - QG2 ILE 91 far 0 100 0 - 9.2-9.5 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 - 6.9-7.2 HG3 MET 59 - QG2 ILE 91 far 0 100 0 - 7.2-9.5 HG2 MET 59 - QG2 ILE 91 far 0 99 0 - 7.8-9.0 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 3 assignments used, quality = 1.00: * HG12 ILE 91 + QG2 ILE 91 OK 100 100 100 100 3.2-3.2 3.2=100 HB3 LEU 66 - QG2 ILE 91 far 0 63 0 - 7.7-8.1 HG3 LYS 93 - QG2 ILE 91 far 0 71 0 - 8.4-8.7 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 2.3-2.4 3.2=98, 2.1/2989=73...(22) HB2 LEU 116 - QG2 ILE 91 far 0 98 0 - 6.7-7.1 QD2 LEU 26 - QG2 ILE 91 far 0 81 0 - 8.0-8.5 QG2 THR 110 - QG2 ILE 91 far 0 83 0 - 9.6-9.9 Violated in 0 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 1.9-2.1 2989=100, 2.1/2967=62...(27) QD2 LEU 42 - QG2 ILE 91 far 0 99 0 - 8.3-8.7 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 3.3-3.4 3.8=100 HA LEU 108 - HG12 ILE 91 far 0 78 0 - 7.9-8.8 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 1 assignment used, quality = 1.00: * HB ILE 91 + HG12 ILE 91 OK 100 100 100 100 2.4-2.4 3.0=100 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 2 assignments used, quality = 1.00: * QG2 ILE 91 + HG12 ILE 91 OK 100 100 100 100 3.2-3.2 3.2=100 HB2 LEU 108 - HG12 ILE 91 far 0 89 0 - 5.5-6.4 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 3.8-3.8 3.8=100 HA LEU 108 - HG13 ILE 91 far 0 78 0 - 7.1-7.9 HB THR 74 - HG13 ILE 91 far 0 100 0 - 9.8-10.1 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 1 assignment used, quality = 1.00: * HB ILE 91 + HG13 ILE 91 OK 100 100 100 100 2.5-2.5 3.0=100 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 2.3-2.4 3.2=100 HB2 LEU 108 - HG13 ILE 91 far 0 89 0 - 4.7-5.5 HB2 LEU 64 - HG13 ILE 91 far 0 65 0 - 10.0-11.1 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 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 86 - HG13 ILE 91 far 0 71 0 - 9.7-10.8 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 2.0-2.3 2951=100, 2963/2989=57...(28) HB THR 74 - QD1 ILE 91 far 0 100 0 - 7.3-7.5 HA LEU 108 - QD1 ILE 91 far 0 78 0 - 7.8-8.3 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 3 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 - 8.9-9.1 HG3 MET 59 - QD1 ILE 91 far 0 100 0 - 9.8-11.8 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 1.9-2.1 2968=100, 2967/2.1=60...(27) HB2 LEU 108 - QD1 ILE 91 far 0 89 0 - 5.8-6.3 HB2 LEU 64 - QD1 ILE 91 far 0 65 0 - 9.4-10.6 QD2 LEU 29 - QD1 ILE 91 far 0 78 0 - 9.7-10.3 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 HG3 LYS 93 - QD1 ILE 91 far 0 71 0 - 8.0-8.3 HG3 LYS 86 - QD1 ILE 91 far 0 71 0 - 9.1-9.4 HG LEU 126 - QD1 ILE 91 far 0 73 0 - 9.9-10.3 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 - 8.5-8.8 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 2.6-2.6 3.0=100 HA LYS 93 - HA THR 92 far 0 63 0 - 4.8-4.9 HB THR 99 - HA THR 92 far 0 89 0 - 5.7-7.6 HA LEU 95 - HA THR 92 far 0 73 0 - 5.7-5.9 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 2.1-2.2 3.2=100 QD1 LEU 69 + HA THR 92 OK 26 78 55 61 3.5-3.9 9074/9067=23...(10) HB2 LEU 72 - HA THR 92 far 0 73 0 - 6.8-7.0 QB ALA 105 - HA THR 92 far 0 71 0 - 7.4-7.9 HG LEU 64 - HA THR 92 far 0 99 0 - 7.7-8.2 HG2 LYS 76 - HA THR 92 far 0 99 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 2999 from aliabs.peaks (4.30, 4.25, 67.40 ppm; 4.68 A increased from 3.94 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 89 + HB THR 92 OK 100 100 100 100 4.3-4.9 8947/2.1=91, 8952/2.8=74...(8) HA LEU 95 - HB THR 92 far 0 63 0 - 7.3-7.4 HA SER 100 - HB THR 92 far 0 100 0 - 7.3-8.9 Violated in 2 structures by 0.01 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 2.6-2.6 3.0=100 HA2 GLY 94 - HB THR 92 far 0 96 0 - 7.6-7.7 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 - 5.5-5.9 QB ALA 105 - HB THR 92 far 0 71 0 - 6.9-7.4 HB2 LEU 72 - HB THR 92 far 0 73 0 - 8.7-9.0 HG LEU 64 - HB THR 92 far 0 99 0 - 9.6-10.1 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 2.1-2.2 3.2=75, 2.9/7076=45...(18) HA2 GLY 94 - QG2 THR 92 far 0 96 0 - 7.5-7.6 HA ILE 83 - QG2 THR 92 far 0 97 0 - 8.7-9.5 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 0 89 0 - 4.3-5.2 HA LYS 93 - QG2 THR 92 far 0 63 0 - 5.3-5.4 HA LEU 95 - QG2 THR 92 far 0 73 0 - 6.9-7.0 HB THR 102 - QG2 THR 92 far 0 87 0 - 8.6-9.4 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 4 assignments used, quality = 1.00: * HB2 LYS 93 + HA LYS 93 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 MET 68 - HA PHE 67 far 0 41 0 - 5.8-5.8 HG LEU 69 - HA PHE 67 far 0 45 0 - 7.7-8.1 HB3 MET 68 - HA LYS 93 far 0 83 0 - 8.4-9.0 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 2.6-2.7 3.0=100 HB3 LEU 69 - HA PHE 67 far 0 49 0 - 5.4-5.8 QE MET 68 - HA PHE 67 far 0 35 0 - 6.1-6.2 HB3 ARG 89 - HA LYS 93 far 0 98 0 - 6.6-8.5 QE MET 68 - HA LYS 93 far 0 73 0 - 6.9-7.5 HB ILE 101 - HA LYS 93 far 0 95 0 - 8.9-10.2 HB2 MET 59 - HA LYS 93 far 0 81 0 - 9.3-10.5 HB2 GLN 62 - HA LYS 93 far 0 99 0 - 9.8-11.8 HB2 LYS 36 - HA PHE 67 far 0 46 0 - 9.9-11.0 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 2 assignments used, quality = 1.00: * HG2 LYS 93 + HA LYS 93 OK 100 100 100 100 2.1-2.5 3046=100, 1.8/3015=62...(20) HB2 LEU 29 - HA PHE 67 far 0 55 0 - 6.0-7.0 Violated in 0 structures by 0.00 A. Peak 3015 from aliabs.peaks (1.41, 4.22, 58.61 ppm; 3.56 A increased from 3.35 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 93 + HA LYS 93 OK 100 100 100 100 3.3-3.6 3057=94, 1.8/3046=81...(21) HG LEU 116 - HA PHE 67 far 0 52 0 - 6.4-6.9 HB2 ARG 35 - HA PHE 67 far 0 53 0 - 7.2-8.3 HG12 ILE 91 - HA LYS 93 far 0 71 0 - 8.5-8.7 Violated in 3 structures by 0.01 A. Peak 3016 from aliabs.peaks (1.71, 4.22, 58.61 ppm; 4.21 A increased from 3.96 A): 1 out of 6 assignments used, quality = 1.00: * HD2 LYS 93 + HA LYS 93 OK 100 100 100 100 2.6-4.2 3.0/3046=79, 3070/3.0=77...(35) HG LEU 97 - HA LYS 93 far 0 76 0 - 4.7-5.2 HG3 ARG 89 - HA LYS 93 far 0 87 0 - 5.5-8.7 HB3 LEU 95 - HA LYS 93 far 0 100 0 - 5.6-5.8 HG LEU 26 - HA PHE 67 far 0 45 0 - 8.7-9.3 HD2 LYS 36 - HA PHE 67 far 0 33 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 3017 from aliabs.peaks (1.66, 4.22, 58.61 ppm; 3.79 A): 1 out of 10 assignments used, quality = 1.00: * HD3 LYS 93 + HA LYS 93 OK 100 100 100 100 3.1-3.9 3052/3046=71, 3079=65...(36) HG LEU 97 - HA LYS 93 far 0 85 0 - 4.7-5.2 HB VAL 71 - HA PHE 67 far 0 57 0 - 5.6-5.8 HG2 ARG 89 - HA LYS 93 far 0 100 0 - 6.0-9.5 HB2 MET 68 - HA PHE 67 far 0 55 0 - 6.6-6.6 HB3 LEU 26 - HA PHE 67 far 0 44 0 - 6.7-7.8 HB2 LEU 95 - HA LYS 93 far 0 100 0 - 6.9-7.0 HB2 MET 68 - HA LYS 93 far 0 99 0 - 7.6-8.4 HB2 LEU 95 - HA PHE 67 far 0 57 0 - 8.4-8.8 HG LEU 26 - HA PHE 67 far 0 33 0 - 8.7-9.3 Violated in 2 structures by 0.01 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 2.5-5.4 3.0/3017=89, 3.8/3046=86...(28) HE3 LYS 93 + HA LYS 93 OK 88 97 90 100 3.7-5.6 3.0/3017=89, 3.8/3046=86...(31) HB3 PHE 67 + HA PHE 67 OK 57 57 100 100 3.0-3.0 3.0=100 HA VAL 71 - HA PHE 67 far 0 26 0 - 6.3-6.5 HB2 ASP 30 - HA PHE 67 far 0 38 0 - 7.3-9.5 HB2 TYR 115 - HA PHE 67 far 0 57 0 - 8.2-8.8 HB2 TYR 119 - HA PHE 67 far 0 50 0 - 8.4-9.2 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 = 0.96: HE2 LYS 93 + HA LYS 93 OK 78 97 80 100 2.5-5.4 3.0/3017=84...(28) * HE3 LYS 93 + HA LYS 93 OK 60 100 60 100 3.7-5.6 3.0/3017=84, 3.8/3046=80...(31) HB3 PHE 67 + HA PHE 67 OK 51 51 100 100 3.0-3.0 3.0=100 HB2 TYR 115 - HA PHE 67 far 0 52 0 - 8.2-8.8 HB2 TYR 119 - HA PHE 67 far 0 57 0 - 8.4-9.2 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 = 1.00: * HA GLU 90 + HB2 LYS 93 OK 100 100 100 100 3.3-3.6 2915=100, 3033/1.8=79...(4) HA GLU 90 - HB3 LYS 76 far 0 51 0 - 8.6-9.6 Violated in 0 structures by 0.00 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 3.0-3.0 3.0=100 HB THR 92 - HB2 LYS 93 far 0 63 0 - 6.0-6.1 HA LYS 85 - HB3 LYS 76 far 0 49 0 - 8.7-9.6 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 7 assignments used, quality = 1.00: * HB3 LYS 93 + HB2 LYS 93 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 68 - HB2 LYS 93 far 0 73 0 - 6.2-6.9 HB3 ARG 89 - HB2 LYS 93 far 0 98 0 - 6.2-8.1 HB3 LYS 85 - HB3 LYS 76 far 0 30 0 - 7.1-8.6 HB3 LEU 126 - HB3 LYS 76 far 0 23 0 - 8.3-8.8 QE MET 68 - HB3 LYS 76 far 0 31 0 - 8.9-9.4 HB3 LEU 69 - HB3 LYS 76 far 0 43 0 - 9.9-10.2 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 2.6-2.9 2.9=100 HD2 LYS 76 + HB3 LYS 76 OK 51 51 100 100 3.6-4.0 3.5=100 HG3 LYS 76 + HB3 LYS 76 OK 49 49 100 100 2.5-2.6 3.0=100 HG3 LYS 85 - HB3 LYS 76 far 0 46 0 - 5.3-6.1 HD2 LYS 85 - HB3 LYS 76 far 0 28 0 - 5.6-8.2 HB2 LEU 126 - HB3 LYS 76 far 0 26 0 - 7.6-8.5 HB3 LEU 79 - HB3 LYS 76 far 0 48 0 - 8.4-8.6 HG3 LYS 76 - HB2 LYS 93 far 0 99 0 - 8.7-9.8 QB ALA 135 - HB3 LYS 76 far 0 51 0 - 9.1-9.4 HD2 LYS 76 - HB2 LYS 93 far 0 100 0 - 9.2-10.0 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 4 assignments used, quality = 1.00: * HG3 LYS 93 + HB2 LYS 93 OK 100 100 100 100 2.2-2.3 2.9=100 HB VAL 82 - HB3 LYS 76 far 0 32 0 - 4.7-5.0 HG12 ILE 91 - HB3 LYS 76 far 0 30 0 - 5.4-5.8 HG12 ILE 91 - HB2 LYS 93 far 0 71 0 - 7.4-7.7 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 7 assignments used, quality = 1.00: * HD2 LYS 93 + HB2 LYS 93 OK 100 100 100 100 3.0-3.5 3.4=100 HB3 GLU 81 - HB3 LYS 76 poor 10 36 95 28 3.7-4.2 10061/8891=11...(4) HG3 ARG 89 - HB2 LYS 93 far 0 87 0 - 5.1-8.7 HB2 LYS 85 - HB3 LYS 76 far 0 45 0 - 5.9-7.2 HG LEU 97 - HB2 LYS 93 far 0 76 0 - 6.9-7.4 HB3 LEU 95 - HB2 LYS 93 far 0 100 0 - 7.5-7.7 HG3 ARG 89 - HB3 LYS 76 far 0 39 0 - 9.6-12.3 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 3.6-4.0 3.4=100 HG2 ARG 89 - HB2 LYS 93 far 0 100 0 - 5.1-8.9 HG LEU 97 - HB2 LYS 93 far 0 85 0 - 6.9-7.4 HB2 MET 68 - HB2 LYS 93 far 0 99 0 - 7.4-8.3 HB2 LEU 95 - HB2 LYS 93 far 0 100 0 - 8.3-8.5 HG2 ARG 124 - HB3 LYS 76 far 0 47 0 - 9.1-10.4 HB VAL 71 - HB3 LYS 76 far 0 51 0 - 9.1-9.6 HG2 ARG 89 - HB3 LYS 76 far 0 51 0 - 9.3-12.0 HB VAL 71 - HB2 LYS 93 far 0 100 0 - 10.0-11.0 Violated in 1 structures by 0.00 A. Peak 3030 from aliabs.peaks (2.95, 1.84, 32.09 ppm; 6.56 A): 2 out of 5 assignments used, quality = 1.00: * HE2 LYS 93 + HB2 LYS 93 OK 100 100 100 100 4.0-4.6 5.1=100 HE3 LYS 93 + HB2 LYS 93 OK 97 97 100 100 4.8-5.4 5.1=100 HE3 LYS 85 - HB3 LYS 76 poor 15 50 30 - 4.9-8.7 HE2 LYS 85 - HB3 LYS 76 far 8 51 15 - 4.3-8.7 HA VAL 71 - HB3 LYS 76 far 0 23 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 3031 from aliabs.peaks (2.94, 1.84, 32.09 ppm; 5.12 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 93 + HB2 LYS 93 OK 99 100 100 99 4.8-5.4 5.1=99 HE2 LYS 93 + HB2 LYS 93 OK 97 97 100 99 4.0-4.6 5.1=99 HE2 LYS 85 - HB3 LYS 76 far 5 48 10 - 4.3-8.7 HE3 LYS 85 - HB3 LYS 76 far 3 51 5 - 4.9-8.7 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 12 assignments used, quality = 0.99: * HA GLU 90 + HB3 LYS 93 OK 99 100 100 99 2.8-3.3 2916=91, 3021/1.8=66...(4) HA LYS 24 + HB3 LYS 24 OK 37 37 100 100 2.2-3.0 3.0=100 HA GLN 25 - HB3 LYS 24 far 0 45 0 - 4.2-5.7 HA LYS 34 - HB2 LYS 36 far 0 73 0 - 5.7-6.8 HA PRO 52 - HB3 LYS 48 far 0 39 0 - 7.3-8.0 HA LYS 24 - HB2 LYS 36 far 0 44 0 - 7.5-9.2 HA LEU 26 - HB3 LYS 24 far 0 52 0 - 7.7-8.4 HD3 PRO 33 - HB2 LYS 36 far 0 59 0 - 7.9-8.6 HA LEU 26 - HB2 LYS 36 far 0 62 0 - 8.1-9.1 HD2 PRO 33 - HB2 LYS 36 far 0 46 0 - 8.2-8.8 HA GLN 25 - HB2 GLN 62 far 0 39 0 - 8.9-10.8 HA GLN 25 - HB2 LYS 36 far 0 54 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 3035 from aliabs.peaks (4.22, 1.89, 32.09 ppm; 3.33 A): 1 out of 8 assignments used, quality = 1.00: * HA LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.6-2.7 3.0=100 HA PHE 45 - HB3 LYS 48 far 3 67 5 - 3.6-5.3 HB THR 92 - HB3 LYS 93 far 0 63 0 - 4.9-5.0 HA PHE 43 - HB3 LYS 48 far 0 41 0 - 8.5-9.4 HB THR 92 - HB2 GLN 62 far 0 27 0 - 8.7-10.9 HA ILE 101 - HB2 GLN 62 far 0 50 0 - 9.0-11.1 HA LYS 93 - HB2 GLN 62 far 0 54 0 - 9.8-11.8 HA PHE 67 - HB2 LYS 36 far 0 54 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 3036 from aliabs.peaks (1.84, 1.89, 32.09 ppm; 2.50 A): 3 out of 9 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 far 0 52 0 - 3.3-4.2 HB3 GLU 28 - HB3 LYS 24 far 0 52 0 - 5.1-7.4 HB2 MET 11 - HB2 GLN 62 far 0 30 0 - 8.0-13.0 HB3 GLU 28 - HB2 LYS 36 far 0 62 0 - 8.7-10.1 HB2 LYS 24 - HB2 LYS 36 far 0 41 0 - 9.2-11.2 HB3 MET 68 - HB3 LYS 93 far 0 83 0 - 9.6-10.2 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 2.8-3.0 2.9=100 HB2 LEU 29 - HB2 LYS 36 far 0 71 0 - 7.8-9.1 HG3 LYS 76 - HB3 LYS 93 far 0 99 0 - 9.0-9.8 HB2 GLU 122 - HB3 LYS 48 far 0 62 0 - 9.4-13.0 HB2 LEU 29 - HB3 LYS 24 far 0 61 0 - 9.4-10.8 HD2 LYS 76 - HB3 LYS 93 far 0 100 0 - 9.9-10.5 HG3 PRO 57 - HB2 GLN 62 far 0 37 0 - 9.9-10.9 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 7 assignments used, quality = 1.00: * HG3 LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.6-2.9 2.9=100 HG2 LYS 36 + HB2 LYS 36 OK 66 66 100 100 2.5-3.0 3.0=100 HG2 LYS 48 + HB3 LYS 48 OK 36 36 100 100 2.2-3.0 2.9=100 HB2 ARG 35 - HB2 LYS 36 far 0 69 0 - 3.9-5.5 HG2 ARG 49 - HB3 LYS 48 far 0 53 0 - 4.1-7.5 HG12 ILE 91 - HB3 LYS 93 far 0 71 0 - 7.0-7.3 HB2 ARG 35 - HB3 LYS 24 far 0 59 0 - 9.6-12.7 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 11 assignments used, quality = 1.00: * HD2 LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.0-2.4 3.4=100 HD2 LYS 36 + HB2 LYS 36 OK 44 44 100 100 1.9-3.5 3.6=100 HG3 ARG 89 - HB3 LYS 93 lone 0 87 25 0 3.6-7.1 HG LEU 97 - HB2 GLN 62 far 0 34 0 - 6.4-8.6 HG LEU 97 - HB3 LYS 93 far 0 76 0 - 6.6-7.0 HB3 LEU 95 - HB2 GLN 62 far 0 53 0 - 6.7-8.4 HB ILE 58 - HB2 GLN 62 far 0 32 0 - 7.3-7.7 HG LEU 26 - HB3 LYS 24 far 0 49 0 - 7.5-8.8 HB3 LEU 95 - HB3 LYS 93 far 0 100 0 - 7.7-7.9 HD2 LYS 36 - HB3 LYS 24 far 0 37 0 - 9.1-14.3 HG LEU 26 - HB2 LYS 36 far 0 59 0 - 9.4-10.9 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 14 assignments used, quality = 1.00: * HD3 LYS 93 + HB3 LYS 93 OK 100 100 100 100 2.4-3.1 3.4=100 HD2 LYS 48 + HB3 LYS 48 OK 68 68 100 100 2.3-3.5 3.6=100 HD3 LYS 48 + HB3 LYS 48 OK 65 65 100 100 2.0-4.1 3.6=100 HG2 ARG 89 - HB3 LYS 93 poor 20 100 20 - 3.7-7.5 HG LEU 97 - HB2 GLN 62 far 0 40 0 - 6.4-8.6 HG LEU 97 - HB3 LYS 93 far 0 85 0 - 6.6-7.0 HB3 LEU 26 - HB2 LYS 36 far 0 57 0 - 6.7-8.3 HG LEU 26 - HB3 LYS 24 far 0 37 0 - 7.5-8.8 HB2 LEU 95 - HB2 GLN 62 far 0 54 0 - 7.8-9.4 HB3 LEU 26 - HB3 LYS 24 far 0 48 0 - 8.0-8.7 HB2 MET 68 - HB3 LYS 93 far 0 99 0 - 8.6-9.2 HB2 LEU 95 - HB3 LYS 93 far 0 100 0 - 8.7-8.9 HG LEU 26 - HB2 LYS 36 far 0 44 0 - 9.4-10.9 HB2 PRO 57 - HB2 GLN 62 far 0 52 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 3042 from aliabs.peaks (2.95, 1.89, 32.09 ppm; 5.37 A): 5 out of 12 assignments used, quality = 1.00: * HE2 LYS 93 + HB3 LYS 93 OK 100 100 100 100 3.9-4.4 5.1=100 HE3 LYS 93 + HB3 LYS 93 OK 97 97 100 100 4.0-4.5 5.1=100 HE2 LYS 48 + HB3 LYS 48 OK 68 68 100 100 3.4-4.6 4.9=100 HE3 LYS 48 + HB3 LYS 48 OK 68 68 100 100 2.9-4.6 4.9=100 HB3 TYR 27 + HB2 LYS 36 OK 55 55 100 100 3.9-5.6 ~10971=52, ~11476=50...(19) HB3 HIS 14 - HB2 GLN 62 poor 10 27 35 - 4.0-12.0 HB3 TYR 27 - HB3 LYS 24 poor 9 46 20 - 4.2-6.6 HB2 HIS 14 - HB2 GLN 62 far 2 33 5 - 5.4-12.1 HB2 HIS 14 - HB3 LYS 24 far 0 39 0 - 8.0-19.6 HB2 ASP 30 - HB2 LYS 36 far 0 50 0 - 8.6-10.7 HB3 HIS 14 - HB3 LYS 24 far 0 32 0 - 8.7-18.7 HB3 PHE 67 - HB2 LYS 36 far 0 73 0 - 8.9-9.6 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 11 assignments used, quality = 1.00: * HE3 LYS 93 + HB3 LYS 93 OK 100 100 100 100 4.0-4.5 5.1=99, 3.0/3070=94...(60) HE2 LYS 93 + HB3 LYS 93 OK 97 97 100 100 3.9-4.4 5.1=99, 3105/2.9=96...(51) HE3 LYS 48 + HB3 LYS 48 OK 66 66 100 100 2.9-4.6 4.9=100 HE2 LYS 48 + HB3 LYS 48 OK 62 62 100 100 3.4-4.6 4.9=100 HB3 TYR 27 + HB2 LYS 36 OK 29 37 80 99 3.9-5.6 ~10971=48, ~11476=45...(19) HB3 HIS 14 - HB2 GLN 62 poor 10 41 25 - 4.0-12.0 HE2 LYS 61 - HB2 GLN 62 far 5 33 15 - 4.0-8.8 HB3 TYR 27 - HB3 LYS 24 far 5 30 15 - 4.2-6.6 HE3 LYS 61 - HB2 GLN 62 far 3 27 10 - 3.7-9.0 HB3 HIS 14 - HB3 LYS 24 far 0 48 0 - 8.7-18.7 HB3 PHE 67 - HB2 LYS 36 far 0 66 0 - 8.9-9.6 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 2.1-2.5 3014=97, 3015/1.8=61...(20) HB THR 92 - HG2 LYS 93 far 0 63 0 - 5.9-6.4 HA LYS 85 - HG3 LYS 76 far 0 94 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 3047 from aliabs.peaks (1.84, 1.54, 24.58 ppm; 3.48 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.6-2.9 2.9=100 HB3 LYS 76 + HG3 LYS 76 OK 85 85 100 100 2.5-2.6 3.0=100 HB3 LYS 85 - HG3 LYS 76 far 0 70 0 - 6.7-8.0 HB2 LYS 93 - HG3 LYS 76 far 0 97 0 - 8.7-9.8 HG LEU 69 - HG3 LYS 76 far 0 83 0 - 8.8-9.3 HB3 MET 68 - HG2 LYS 93 far 0 83 0 - 9.6-10.7 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 7 assignments used, quality = 1.00: * HB3 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.8-3.0 2.9=100 HB3 LYS 85 - HG3 LYS 76 far 0 65 0 - 6.7-8.0 HB3 ARG 89 - HG2 LYS 93 far 0 98 0 - 6.8-9.0 QE MET 68 - HG2 LYS 93 far 0 73 0 - 7.1-8.4 QE MET 68 - HG3 LYS 76 far 0 68 0 - 8.6-8.7 HB3 ARG 89 - HG3 LYS 76 far 0 93 0 - 8.9-9.4 HB3 LYS 93 - HG3 LYS 76 far 0 97 0 - 9.0-9.8 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 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 65 0 - 3.9-4.3 HB VAL 82 - HG3 LYS 76 far 0 70 0 - 5.5-5.8 HG12 ILE 91 - HG2 LYS 93 far 0 71 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 3051 from aliabs.peaks (1.71, 1.54, 24.58 ppm; 3.11 A increased from 2.93 A): 1 out of 8 assignments used, quality = 1.00: * HD2 LYS 93 + HG2 LYS 93 OK 100 100 100 100 2.8-3.0 3.0=100 HB3 GLU 81 - HG3 LYS 76 far 0 77 0 - 5.5-6.0 HB2 LYS 85 - HG3 LYS 76 far 0 90 0 - 5.5-6.4 HG3 ARG 89 - HG2 LYS 93 far 0 87 0 - 5.8-9.6 HG LEU 97 - HG2 LYS 93 far 0 76 0 - 6.8-7.4 HG3 ARG 89 - HG3 LYS 76 far 0 81 0 - 7.2-10.1 HB3 LEU 95 - HG2 LYS 93 far 0 100 0 - 7.5-7.8 HD2 LYS 86 - HG3 LYS 76 far 0 95 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 3052 from aliabs.peaks (1.66, 1.54, 24.58 ppm; 2.76 A): 1 out of 7 assignments used, quality = 0.99: * HD3 LYS 93 + HG2 LYS 93 OK 99 100 100 99 2.3-2.9 3082=87, 3063/1.8=29...(34) HG2 ARG 89 - HG2 LYS 93 far 0 100 0 - 5.8-10.0 HG LEU 97 - HG2 LYS 93 far 0 85 0 - 6.8-7.4 HG2 ARG 89 - HG3 LYS 76 far 0 97 0 - 7.0-9.5 HB2 MET 68 - HG2 LYS 93 far 0 99 0 - 8.6-9.8 HB2 LEU 95 - HG2 LYS 93 far 0 100 0 - 8.6-8.8 HB VAL 71 - HG3 LYS 76 far 0 97 0 - 9.4-9.7 Violated in 2 structures by 0.01 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 2.2-3.4 3.8=100 HE3 LYS 93 + HG2 LYS 93 OK 97 97 100 100 3.4-4.0 3.8=100 HE2 LYS 85 - HG3 LYS 76 far 0 97 0 - 4.8-9.1 HE3 LYS 85 - HG3 LYS 76 far 0 95 0 - 5.1-9.1 HA VAL 71 - HG3 LYS 76 far 0 52 0 - 9.4-9.6 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 = 0.98: HE2 LYS 93 + HG2 LYS 93 OK 97 97 100 100 2.2-3.4 3105/1.8=72, 3.8=66...(33) * HE3 LYS 93 + HG2 LYS 93 OK 45 100 45 100 3.4-4.0 3.8=66, 3.0/3052=61...(37) HE2 LYS 85 - HG3 LYS 76 far 0 93 0 - 4.8-9.1 HE3 LYS 85 - HG3 LYS 76 far 0 96 0 - 5.1-9.1 Violated in 0 structures by 0.00 A. Peak 3057 from aliabs.peaks (4.22, 1.41, 24.58 ppm; 3.64 A increased from 3.23 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 93 + HG3 LYS 93 OK 100 100 100 100 3.3-3.6 3015=100, 3046/1.8=83...(21) HB THR 92 - HG3 LYS 93 far 0 63 0 - 7.0-7.2 Violated in 0 structures by 0.00 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 2.2-2.3 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 2.6-2.9 2.9=100 HB3 ARG 89 - HG3 LYS 93 far 0 98 0 - 6.6-8.9 QE MET 68 - HG3 LYS 93 far 0 73 0 - 7.4-8.3 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 2.4-2.9 3.0=100 HG3 ARG 89 - HG3 LYS 93 far 0 87 0 - 5.1-9.7 HG LEU 97 - HG3 LYS 93 far 0 76 0 - 8.0-8.6 HB3 LEU 95 - HG3 LYS 93 far 0 100 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 3063 from aliabs.peaks (1.66, 1.41, 24.58 ppm; 3.04 A increased from 2.86 A): 1 out of 5 assignments used, quality = 1.00: * HD3 LYS 93 + HG3 LYS 93 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 89 - HG3 LYS 93 far 0 100 0 - 5.5-9.8 HG LEU 97 - HG3 LYS 93 far 0 85 0 - 8.0-8.6 HB2 MET 68 - HG3 LYS 93 far 0 99 0 - 9.2-10.1 HB2 LEU 95 - HG3 LYS 93 far 0 100 0 - 9.5-10.1 Violated in 0 structures by 0.00 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 2.0-3.5 3.8=100 HE3 LYS 93 + HG3 LYS 93 OK 97 97 100 100 3.3-4.1 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): 1 out of 2 assignments used, quality = 0.97: HE2 LYS 93 + HG3 LYS 93 OK 97 97 100 100 2.0-3.5 3105=100, 3054/1.8=50...(40) ! HE3 LYS 93 - HG3 LYS 93 poor 20 100 20 100 3.3-4.1 1.8/3105=75, 3.8=70...(43) Violated in 2 structures by 0.01 A. Peak 3068 from aliabs.peaks (4.22, 1.71, 28.90 ppm; 4.40 A increased from 3.71 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.6-4.2 3016=100, 3017/1.8=91...(35) HA LYS 85 + HD2 LYS 86 OK 28 63 60 73 4.1-5.4 3.6/2725=40, 8861/3.5=33...(5) HB THR 92 - HD2 LYS 93 far 0 63 0 - 4.8-6.8 HA GLU 142 - HD2 LYS 86 far 0 38 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 3069 from aliabs.peaks (1.84, 1.71, 28.90 ppm; 3.40 A increased from 3.02 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 93 + HD2 LYS 93 OK 100 100 100 100 3.0-3.5 3.4=95, 3.0/3016=40...(67) HB3 LYS 85 - HD2 LYS 86 far 0 43 0 - 6.0-7.0 HB VAL 80 - HD2 LYS 86 far 0 57 0 - 9.9-10.5 Violated in 2 structures by 0.01 A. Peak 3070 from aliabs.peaks (1.89, 1.71, 28.90 ppm; 3.33 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.0-2.4 3.4=90, 2.9/3051=38...(65) HB3 ARG 89 - HD2 LYS 93 far 0 98 0 - 4.6-6.9 HB3 LYS 85 - HD2 LYS 86 far 0 40 0 - 6.0-7.0 HB3 ARG 89 - HD2 LYS 86 far 0 63 0 - 8.5-12.1 QE MET 68 - HD2 LYS 93 far 0 73 0 - 8.7-9.7 HB ILE 101 - HD2 LYS 93 far 0 95 0 - 8.9-11.7 HB3 ARG 141 - HD2 LYS 86 far 0 66 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 3071 from aliabs.peaks (1.54, 1.71, 28.90 ppm; 3.10 A increased from 2.92 A): 1 out of 6 assignments used, quality = 1.00: * HG2 LYS 93 + HD2 LYS 93 OK 100 100 100 100 2.8-3.0 3.0=100 QB ALA 135 - HD2 LYS 86 far 0 66 0 - 5.2-5.9 HG3 LYS 85 - HD2 LYS 86 far 0 61 0 - 6.2-7.3 HD2 LYS 85 - HD2 LYS 86 far 0 38 0 - 8.1-9.3 HG2 ARG 109 - HD2 LYS 86 far 0 45 0 - 8.3-10.9 HG3 LYS 76 - HD2 LYS 86 far 0 64 0 - 9.9-10.7 Violated in 0 structures by 0.00 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 2.4-2.9 3.0=100 HG2 LYS 86 + HD2 LYS 86 OK 42 42 100 100 2.9-3.0 3.0=100 HB VAL 82 - HD2 LYS 86 far 0 43 0 - 7.3-7.6 HB2 ARG 109 - HD2 LYS 86 far 0 40 0 - 8.6-10.0 HG12 ILE 91 - HD2 LYS 93 far 0 71 0 - 8.8-9.2 HG12 ILE 91 - HD2 LYS 86 far 0 40 0 - 8.9-10.2 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 9 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 0 100 0 - 3.4-7.7 HG LEU 97 - HD2 LYS 93 far 0 85 0 - 6.7-9.0 HG2 ARG 140 - HD2 LYS 86 far 0 62 0 - 8.7-10.2 HG13 ILE 136 - HD2 LYS 86 far 0 66 0 - 9.3-10.0 HB2 LEU 95 - HD2 LYS 93 far 0 100 0 - 9.4-11.0 HG2 ARG 89 - HD2 LYS 86 far 0 67 0 - 9.5-12.9 HG3 ARG 141 - HD2 LYS 86 far 0 51 0 - 9.8-12.4 HB2 MET 68 - HD2 LYS 93 far 0 99 0 - 10.0-11.4 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 2.4-3.0 3.0=100 HE3 LYS 93 + HD2 LYS 93 OK 97 97 100 100 2.2-2.7 3.0=100 HE3 LYS 85 - HD2 LYS 86 far 0 65 0 - 7.1-9.9 HE2 LYS 85 - HD2 LYS 86 far 0 67 0 - 7.3-9.9 HB2 PHE 106 - HD2 LYS 86 far 0 66 0 - 8.4-10.8 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 2.2-2.7 3.0=100 HE2 LYS 93 + HD2 LYS 93 OK 97 97 100 100 2.4-3.0 3.0=100 HE3 LYS 85 - HD2 LYS 86 far 0 66 0 - 7.1-9.9 HE2 LYS 85 - HD2 LYS 86 far 0 63 0 - 7.3-9.9 HB2 PHE 106 - HD2 LYS 86 far 0 60 0 - 8.4-10.8 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 100 100 100 100 3.1-3.9 3017=94, 3046/3052=69...(36) HA PHE 45 + HD3 LYS 48 OK 89 95 100 94 1.9-3.2 1020/3.6=42, 10830=37...(10) HA PHE 45 + HD2 LYS 48 OK 69 100 75 93 2.0-4.5 1020/3.6=42, 11215=35...(8) HB THR 92 - HD3 LYS 93 far 0 63 0 - 5.3-6.6 HA PHE 43 - HD3 LYS 48 far 0 63 0 - 7.6-9.4 HA ALA 134 - HG13 ILE 136 far 0 90 0 - 7.8-8.0 HA PHE 43 - HD2 LYS 48 far 0 71 0 - 7.8-10.2 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 = 0.98: * HB2 LYS 93 + HD3 LYS 93 OK 90 100 90 100 3.6-4.0 3.4=100 HB2 LYS 48 + HD3 LYS 48 OK 61 61 100 100 2.7-3.7 3.6=98, 2.9/1178=34...(45) HB2 LYS 48 + HD2 LYS 48 OK 51 68 75 100 2.1-4.1 3.6=98, 2.9/1178=34...(46) HB VAL 80 - HG13 ILE 136 far 0 85 0 - 9.3-9.6 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 9 assignments used, quality = 1.00: * HB3 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.4-3.1 3.4=100 HB3 LYS 48 + HD2 LYS 48 OK 90 90 100 100 2.3-3.5 3.6=100 HB3 LYS 48 + HD3 LYS 48 OK 79 83 95 100 2.0-4.1 3.6=100 HB2 LYS 48 + HD3 LYS 48 OK 71 71 100 100 2.7-3.7 3.6=100 HB2 LYS 48 + HD2 LYS 48 OK 59 78 75 100 2.1-4.1 3.6=100 HB3 ARG 89 - HD3 LYS 93 far 0 98 0 - 4.6-7.5 HB3 ARG 140 - HG13 ILE 136 far 0 95 0 - 7.9-8.6 HB ILE 101 - HD3 LYS 93 far 0 95 0 - 9.0-11.6 QE MET 68 - HD3 LYS 93 far 0 73 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 3082 from aliabs.peaks (1.54, 1.66, 28.90 ppm; 3.40 A): 1 out of 6 assignments used, quality = 1.00: * HG2 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.3-2.9 3.0=100 HG2 ARG 109 - HG13 ILE 136 far 11 70 15 - 3.6-4.7 QB ALA 135 - HG13 ILE 136 far 0 95 0 - 4.9-5.1 HB3 LEU 79 - HG13 ILE 136 far 0 91 0 - 8.0-8.3 HB2 GLU 122 - HD3 LYS 48 far 0 90 0 - 9.1-11.7 HB2 GLU 122 - HD2 LYS 48 far 0 96 0 - 9.6-13.2 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 9 assignments used, quality = 1.00: * HG3 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.2-3.0 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 2.3-3.0 3.0=100 HB2 ARG 109 - HG13 ILE 136 far 0 63 0 - 4.4-5.8 HG2 ARG 49 - HD3 LYS 48 far 0 79 0 - 5.1-6.7 HG2 ARG 49 - HD2 LYS 48 far 0 87 0 - 6.1-7.9 HB VAL 82 - HG13 ILE 136 far 0 68 0 - 8.8-9.4 HG12 ILE 91 - HD3 LYS 93 far 0 71 0 - 9.0-10.1 HD2 LYS 114 - HG13 ILE 136 far 0 90 0 - 9.4-11.6 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 0 87 0 - 3.6-7.6 HB3 ARG 109 - HG13 ILE 136 far 0 84 0 - 4.8-6.2 HG LEU 97 - HD3 LYS 93 far 0 76 0 - 7.4-8.6 HB3 LEU 95 - HD3 LYS 93 far 0 100 0 - 8.6-9.6 HD2 LYS 86 - HG13 ILE 136 far 0 93 0 - 9.3-10.0 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 8 assignments used, quality = 1.00: * HE2 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.5-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 93 + HD3 LYS 93 OK 97 97 100 100 2.2-2.7 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 96 96 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 95 95 100 100 2.2-3.0 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 95 0 - 8.6-10.2 HB2 TYR 119 - HD3 LYS 48 far 0 87 0 - 9.6-11.3 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 8 assignments used, quality = 1.00: * HE3 LYS 93 + HD3 LYS 93 OK 100 100 100 100 2.2-2.7 3.0=100 HE3 LYS 48 + HD2 LYS 48 OK 99 99 100 100 2.3-3.0 3.0=100 HE2 LYS 93 + HD3 LYS 93 OK 97 97 100 100 2.5-3.0 3.0=100 HE2 LYS 48 + HD2 LYS 48 OK 96 96 100 100 2.2-3.0 3.0=100 HE3 LYS 48 + HD3 LYS 48 OK 93 93 100 100 2.2-3.0 3.0=100 HE2 LYS 48 + HD3 LYS 48 OK 90 90 100 100 2.2-3.0 3.0=100 HB2 PHE 106 - HG13 ILE 136 far 0 88 0 - 8.6-10.2 HB2 TYR 119 - HD3 LYS 48 far 0 95 0 - 9.6-11.3 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 PHE 45 + HE2 LYS 48 OK 97 100 100 98 2.6-4.5 8186/3.6=55...(7) HA PHE 45 + HE3 LYS 48 OK 92 99 95 98 2.0-5.3 8186/3.6=55...(7) HA LYS 85 + HE2 LYS 85 OK 84 99 85 100 3.1-5.9 2573/3.5=83, 2574/3.5=72...(39) HA LYS 85 + HE3 LYS 85 OK 76 96 80 100 2.9-5.5 2573/3.5=83, 2574/3.5=72...(39) * HA LYS 93 + HE2 LYS 93 OK 65 100 65 100 2.5-5.4 3017/3.0=82, 3046/3.8=79...(28) HA LYS 93 + HE3 LYS 93 OK 41 92 45 100 3.7-5.6 3017/3.0=82, 3046/3.8=79...(31) HB THR 92 - HE2 LYS 93 far 0 63 0 - 5.7-8.7 HB THR 92 - HE3 LYS 93 far 0 52 0 - 6.0-8.4 HA PHE 43 - HE3 LYS 48 far 0 70 0 - 7.6-11.2 HA PHE 43 - HE2 LYS 48 far 0 71 0 - 8.0-10.2 Violated in 0 structures by 0.00 A. Peak 3091 from aliabs.peaks (1.84, 2.95, 41.80 ppm; 4.89 A): 5 out of 12 assignments used, quality = 1.00: * HB2 LYS 93 + HE2 LYS 93 OK 100 100 100 100 4.0-4.6 3069/3.0=90, 5.1=86...(53) HB3 LYS 85 + HE2 LYS 85 OK 76 76 100 100 2.2-4.0 4.8=100 HB3 LYS 85 + HE3 LYS 85 OK 72 72 100 100 2.0-4.5 4.8=100 HB2 LYS 48 + HE2 LYS 48 OK 68 68 100 100 3.6-4.9 4.9=100 HB2 LYS 48 + HE3 LYS 48 OK 64 67 95 100 2.8-5.4 4.9=100 HB2 LYS 93 - HE3 LYS 93 far 14 92 15 - 4.8-5.4 HB3 LYS 76 - HE2 LYS 85 far 9 90 10 - 4.3-8.7 HB3 LYS 76 - HE3 LYS 85 far 4 86 5 - 4.9-8.7 HB VAL 80 - HE3 LYS 85 far 0 89 0 - 7.8-10.9 HB VAL 80 - HE2 LYS 85 far 0 93 0 - 8.0-10.9 HB3 LEU 126 - HE2 LYS 85 far 0 87 0 - 9.3-13.5 HB3 LEU 126 - HE3 LYS 85 far 0 83 0 - 9.6-13.5 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 16 assignments used, quality = 1.00: * HB3 LYS 93 + HE2 LYS 93 OK 100 100 100 100 3.9-4.4 5.1=94, 3070/3.0=93...(52) HB3 LYS 93 + HE3 LYS 93 OK 92 92 100 100 4.0-4.5 5.1=94, 3070/3.0=93...(53) HB3 LYS 48 + HE2 LYS 48 OK 90 90 100 100 3.4-4.6 4.9=100 HB3 LYS 48 + HE3 LYS 48 OK 89 89 100 100 2.9-4.6 4.9=100 HB2 LYS 48 + HE2 LYS 48 OK 78 78 100 100 3.6-4.9 4.9=100 HB2 LYS 48 + HE3 LYS 48 OK 73 77 95 100 2.8-5.4 4.9=100 HB3 LYS 85 + HE2 LYS 85 OK 71 71 100 100 2.2-4.0 4.8=100 HB3 LYS 85 + HE3 LYS 85 OK 67 67 100 100 2.0-4.5 4.8=100 HB3 ARG 89 - HE3 LYS 93 far 0 88 0 - 5.8-8.4 HB3 ARG 89 - HE2 LYS 93 far 0 98 0 - 6.7-9.5 QE MET 68 - HE2 LYS 93 far 0 73 0 - 8.5-10.3 HB ILE 101 - HE3 LYS 93 far 0 83 0 - 9.2-12.8 HB3 LEU 126 - HE2 LYS 85 far 0 57 0 - 9.3-13.5 HB3 LEU 126 - HE3 LYS 85 far 0 54 0 - 9.6-13.5 HB ILE 101 - HE2 LYS 93 far 0 95 0 - 9.7-13.8 QE MET 68 - HE3 LYS 93 far 0 62 0 - 9.8-11.2 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 16 assignments used, quality = 1.00: * HG2 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.2-3.4 3.8=91, 1.8/3105=77...(31) HG2 LYS 93 + HE3 LYS 93 OK 87 92 95 100 3.4-4.0 3.8=91, 3052/3.0=72...(35) HG3 LYS 85 + HE3 LYS 85 OK 79 93 85 100 2.6-4.1 3.5=100 HG3 LYS 85 + HE2 LYS 85 OK 72 96 75 100 2.0-4.2 3.5=100 HD2 LYS 85 + HE2 LYS 85 OK 68 68 100 100 2.4-3.0 2.9=100 HD2 LYS 85 + HE3 LYS 85 OK 64 64 100 100 2.3-3.0 2.9=100 HG3 LYS 76 - HE2 LYS 85 far 0 99 0 - 4.8-9.1 HG3 LYS 76 - HE3 LYS 85 far 0 96 0 - 5.1-9.1 HD2 LYS 76 - HE2 LYS 85 far 0 100 0 - 5.6-9.9 HD2 LYS 76 - HE3 LYS 85 far 0 98 0 - 5.6-9.8 QB ALA 135 - HE3 LYS 85 far 0 98 0 - 7.2-9.4 QB ALA 135 - HE2 LYS 85 far 0 100 0 - 7.5-9.5 HB2 LEU 126 - HE2 LYS 85 far 0 63 0 - 8.6-12.5 HB2 LEU 126 - HE3 LYS 85 far 0 59 0 - 8.7-12.8 HB2 GLU 122 - HE2 LYS 48 far 0 96 0 - 9.4-12.6 HB2 GLU 122 - HE3 LYS 48 far 0 96 0 - 9.7-12.8 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 12 assignments used, quality = 1.00: * HG3 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.0-3.5 3.8=100 HG3 LYS 93 + HE3 LYS 93 OK 92 92 100 100 3.3-4.1 3.8=100 HG2 LYS 48 + HE2 LYS 48 OK 63 63 100 100 2.1-4.2 3.6=100 HG2 LYS 48 + HE3 LYS 48 OK 62 62 100 100 2.3-4.0 3.6=100 HB VAL 82 - HE2 LYS 85 far 0 76 0 - 6.2-10.0 HG2 ARG 49 - HE3 LYS 48 far 0 86 0 - 6.9-9.0 HG2 ARG 49 - HE2 LYS 48 far 0 87 0 - 7.1-9.5 HB VAL 82 - HE3 LYS 85 far 0 72 0 - 7.3-9.8 HG2 LYS 86 - HE3 LYS 85 far 0 69 0 - 7.4-11.0 HG2 LYS 86 - HE2 LYS 85 far 0 73 0 - 7.6-10.8 HG12 ILE 91 - HE2 LYS 85 far 0 71 0 - 8.0-11.9 HG12 ILE 91 - HE3 LYS 85 far 0 67 0 - 8.1-11.9 Violated in 0 structures by 0.00 A. Peak 3095 from aliabs.peaks (1.71, 2.95, 41.80 ppm; 4.69 A): 4 out of 15 assignments used, quality = 1.00: * HD2 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LYS 85 + HE2 LYS 85 OK 96 96 100 100 3.1-4.9 4.8=91, 2639/2.9=53...(49) HD2 LYS 93 + HE3 LYS 93 OK 92 92 100 100 2.2-2.7 3.0=100 HB2 LYS 85 + HE3 LYS 85 OK 78 92 85 100 2.1-5.1 4.8=91, 2639/2.9=53...(49) HB3 GLU 81 - HE3 LYS 85 poor 20 78 25 - 4.2-7.6 HB3 GLU 81 - HE2 LYS 85 far 8 83 10 - 3.1-7.5 HG3 ARG 89 - HE3 LYS 93 far 7 75 10 - 4.8-9.1 HG3 ARG 89 - HE2 LYS 93 far 0 87 0 - 5.9-10.2 HG LEU 97 - HE2 LYS 93 far 0 76 0 - 6.7-10.3 HD2 LYS 86 - HE3 LYS 85 far 0 97 0 - 7.1-9.9 HD2 LYS 86 - HE2 LYS 85 far 0 99 0 - 7.3-9.9 HB3 LEU 95 - HE2 LYS 93 far 0 100 0 - 7.5-11.0 HG LEU 97 - HE3 LYS 93 far 0 64 0 - 7.6-10.2 HB3 LEU 95 - HE3 LYS 93 far 0 91 0 - 8.8-11.3 HG3 ARG 89 - HE3 LYS 85 far 0 83 0 - 9.6-15.7 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 14 assignments used, quality = 1.00: * HD3 LYS 93 + HE2 LYS 93 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 99 99 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 98 98 100 100 2.2-3.0 3.0=100 HD3 LYS 93 + HE3 LYS 93 OK 92 92 100 100 2.2-2.7 3.0=100 HG2 ARG 89 - HE3 LYS 93 far 0 92 0 - 4.9-9.4 HG2 ARG 89 - HE2 LYS 93 far 0 100 0 - 5.6-10.4 HG LEU 97 - HE2 LYS 93 far 0 85 0 - 6.7-10.3 HG LEU 97 - HE3 LYS 93 far 0 73 0 - 7.6-10.2 HB2 LEU 95 - HE2 LYS 93 far 0 100 0 - 8.8-12.0 HG2 ARG 89 - HE3 LYS 85 far 0 98 0 - 9.0-14.6 HG2 ARG 89 - HE2 LYS 85 far 0 100 0 - 9.8-14.8 HB2 MET 68 - HE2 LYS 93 far 0 99 0 - 9.9-12.4 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 85 + HE3 LYS 85 OK 97 97 100 100 2.9-5.5 2573/3.5=90, 2574/3.5=81...(39) HA PHE 45 + HE3 LYS 48 OK 95 96 100 99 2.0-5.3 8186/3.6=65...(7) HA LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.5-5.4 3017/3.0=91...(28) * HA LYS 93 + HE3 LYS 93 OK 90 100 90 100 3.7-5.6 3017/3.0=91, 3046/3.8=87...(31) HA PHE 45 + HE2 LYS 48 OK 87 88 100 99 2.6-4.5 8186/3.6=65...(7) HA LYS 85 + HE2 LYS 85 OK 86 91 95 100 3.1-5.9 2573/3.5=90, 2574/3.5=81...(39) HB THR 92 - HE2 LYS 93 far 0 52 0 - 5.7-8.7 HB THR 92 - HE3 LYS 93 far 0 63 0 - 6.0-8.4 HA PHE 43 - HE3 LYS 48 far 0 65 0 - 7.6-11.2 HA PHE 43 - HE2 LYS 48 far 0 57 0 - 8.0-10.2 Violated in 0 structures by 0.00 A. Peak 3102 from aliabs.peaks (1.84, 2.94, 41.80 ppm; 5.83 A): 6 out of 12 assignments used, quality = 1.00: * HB2 LYS 93 + HE3 LYS 93 OK 100 100 100 100 4.8-5.4 5.1=100 HB2 LYS 93 + HE2 LYS 93 OK 92 92 100 100 4.0-4.6 5.1=100 HB3 LYS 85 + HE3 LYS 85 OK 74 74 100 100 2.0-4.5 4.8=100 HB3 LYS 85 + HE2 LYS 85 OK 66 66 100 100 2.2-4.0 4.8=100 HB2 LYS 48 + HE3 LYS 48 OK 63 63 100 100 2.8-5.4 4.9=100 HB2 LYS 48 + HE2 LYS 48 OK 55 55 100 100 3.6-4.9 4.9=100 HB3 LYS 76 - HE3 LYS 85 far 9 89 10 - 4.9-8.7 HB3 LYS 76 - HE2 LYS 85 far 8 81 10 - 4.3-8.7 HB VAL 80 - HE3 LYS 85 far 0 92 0 - 7.8-10.9 HB VAL 80 - HE2 LYS 85 far 0 84 0 - 8.0-10.9 HB3 LEU 126 - HE2 LYS 85 far 0 77 0 - 9.3-13.5 HB3 LEU 126 - HE3 LYS 85 far 0 85 0 - 9.6-13.5 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 16 assignments used, quality = 1.00: * HB3 LYS 93 + HE3 LYS 93 OK 100 100 100 100 4.0-4.5 5.1=100 HB3 LYS 93 + HE2 LYS 93 OK 92 92 100 100 3.9-4.4 5.1=100 HB3 LYS 48 + HE3 LYS 48 OK 85 85 100 100 2.9-4.6 4.9=100 HB3 LYS 48 + HE2 LYS 48 OK 76 76 100 100 3.4-4.6 4.9=100 HB2 LYS 48 + HE3 LYS 48 OK 72 72 100 100 2.8-5.4 4.9=100 HB3 LYS 85 + HE3 LYS 85 OK 69 69 100 100 2.0-4.5 4.8=100 HB2 LYS 48 + HE2 LYS 48 OK 64 64 100 100 3.6-4.9 4.9=100 HB3 LYS 85 + HE2 LYS 85 OK 62 62 100 100 2.2-4.0 4.8=100 HB3 ARG 89 - HE3 LYS 93 far 0 98 0 - 5.8-8.4 HB3 ARG 89 - HE2 LYS 93 far 0 88 0 - 6.7-9.5 QE MET 68 - HE2 LYS 93 far 0 62 0 - 8.5-10.3 HB ILE 101 - HE3 LYS 93 far 0 95 0 - 9.2-12.8 HB3 LEU 126 - HE2 LYS 85 far 0 49 0 - 9.3-13.5 HB3 LEU 126 - HE3 LYS 85 far 0 56 0 - 9.6-13.5 HB ILE 101 - HE2 LYS 93 far 0 83 0 - 9.7-13.8 QE MET 68 - HE3 LYS 93 far 0 73 0 - 9.8-11.2 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 16 assignments used, quality = 1.00: * HG2 LYS 93 + HE3 LYS 93 OK 95 100 95 100 3.4-4.0 3.8=81, 3052/3.0=69...(35) HG2 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.2-3.4 3.8=81, 1.8/3105=80...(31) HG3 LYS 85 + HE3 LYS 85 OK 81 95 85 100 2.6-4.1 3.5=100 HD2 LYS 85 + HE3 LYS 85 OK 66 66 100 100 2.3-3.0 2.9=100 HG3 LYS 85 + HE2 LYS 85 OK 62 88 70 100 2.0-4.2 3.5=100 HD2 LYS 85 + HE2 LYS 85 OK 59 59 100 100 2.4-3.0 2.9=100 HG3 LYS 76 - HE2 LYS 85 far 0 92 0 - 4.8-9.1 HG3 LYS 76 - HE3 LYS 85 far 0 98 0 - 5.1-9.1 HD2 LYS 76 - HE2 LYS 85 far 0 93 0 - 5.6-9.9 HD2 LYS 76 - HE3 LYS 85 far 0 99 0 - 5.6-9.8 QB ALA 135 - HE3 LYS 85 far 0 99 0 - 7.2-9.4 QB ALA 135 - HE2 LYS 85 far 0 94 0 - 7.5-9.5 HB2 LEU 126 - HE2 LYS 85 far 0 54 0 - 8.6-12.5 HB2 LEU 126 - HE3 LYS 85 far 0 61 0 - 8.7-12.8 HB2 GLU 122 - HE2 LYS 48 far 0 83 0 - 9.4-12.6 HB2 GLU 122 - HE3 LYS 48 far 0 92 0 - 9.7-12.8 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 12 assignments used, quality = 1.00: * HG3 LYS 93 + HE3 LYS 93 OK 100 100 100 100 3.3-4.1 3.8=100 HG3 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.0-3.5 3.8=100 HG2 LYS 48 + HE3 LYS 48 OK 58 58 100 100 2.3-4.0 3.6=100 HG2 LYS 48 + HE2 LYS 48 OK 50 50 100 100 2.1-4.2 3.6=100 HB VAL 82 - HE2 LYS 85 far 0 66 0 - 6.2-10.0 HG2 ARG 49 - HE3 LYS 48 far 0 81 0 - 6.9-9.0 HG2 ARG 49 - HE2 LYS 48 far 0 72 0 - 7.1-9.5 HB VAL 82 - HE3 LYS 85 far 0 74 0 - 7.3-9.8 HG2 LYS 86 - HE3 LYS 85 far 0 71 0 - 7.4-11.0 HG2 LYS 86 - HE2 LYS 85 far 0 64 0 - 7.6-10.8 HG12 ILE 91 - HE2 LYS 85 far 0 62 0 - 8.0-11.9 HG12 ILE 91 - HE3 LYS 85 far 0 69 0 - 8.1-11.9 Violated in 0 structures by 0.00 A. Peak 3106 from aliabs.peaks (1.71, 2.94, 41.80 ppm; 4.78 A): 5 out of 15 assignments used, quality = 1.00: * HD2 LYS 93 + HE3 LYS 93 OK 100 100 100 100 2.2-2.7 3.0=100 HD2 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.4-3.0 3.0=100 HB2 LYS 85 + HE3 LYS 85 OK 89 94 95 100 2.1-5.1 4.8=97, 2639/2.9=55...(49) HB2 LYS 85 + HE2 LYS 85 OK 87 87 100 100 3.1-4.9 4.8=97, 2639/2.9=55...(49) HB3 GLU 81 + HE3 LYS 85 OK 20 81 25 100 4.2-7.6 ~8786=41, ~8779=36...(22) HG3 ARG 89 - HE3 LYS 93 far 9 87 10 - 4.8-9.1 HB3 GLU 81 - HE2 LYS 85 far 7 73 10 - 3.1-7.5 HG3 ARG 89 - HE2 LYS 93 far 0 75 0 - 5.9-10.2 HG LEU 97 - HE2 LYS 93 far 0 64 0 - 6.7-10.3 HD2 LYS 86 - HE3 LYS 85 far 0 98 0 - 7.1-9.9 HD2 LYS 86 - HE2 LYS 85 far 0 92 0 - 7.3-9.9 HB3 LEU 95 - HE2 LYS 93 far 0 91 0 - 7.5-11.0 HG LEU 97 - HE3 LYS 93 far 0 76 0 - 7.6-10.2 HB3 LEU 95 - HE3 LYS 93 far 0 100 0 - 8.8-11.3 HG3 ARG 89 - HE3 LYS 85 far 0 85 0 - 9.6-15.7 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 14 assignments used, quality = 1.00: * HD3 LYS 93 + HE3 LYS 93 OK 100 100 100 100 2.2-2.7 3.0=100 HD2 LYS 48 + HE3 LYS 48 OK 97 97 100 100 2.3-3.0 3.0=100 HD3 LYS 48 + HE3 LYS 48 OK 94 94 100 100 2.2-3.0 3.0=100 HD3 LYS 93 + HE2 LYS 93 OK 92 92 100 100 2.5-3.0 3.0=100 HD2 LYS 48 + HE2 LYS 48 OK 89 89 100 100 2.2-3.0 3.0=100 HD3 LYS 48 + HE2 LYS 48 OK 86 86 100 100 2.2-3.0 3.0=100 HG2 ARG 89 - HE3 LYS 93 far 0 100 0 - 4.9-9.4 HG2 ARG 89 - HE2 LYS 93 far 0 92 0 - 5.6-10.4 HG LEU 97 - HE2 LYS 93 far 0 73 0 - 6.7-10.3 HG LEU 97 - HE3 LYS 93 far 0 85 0 - 7.6-10.2 HB2 LEU 95 - HE2 LYS 93 far 0 92 0 - 8.8-12.0 HG2 ARG 89 - HE3 LYS 85 far 0 99 0 - 9.0-14.6 HG2 ARG 89 - HE2 LYS 85 far 0 94 0 - 9.8-14.8 HB2 MET 68 - HE2 LYS 93 far 0 89 0 - 9.9-12.4 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 - 9.6-10.7 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 - 5.6-5.7 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 8 assignments used, quality = 1.00: * HB2 LEU 95 + HA LEU 95 OK 100 100 100 100 2.2-2.2 3.0=100 HB2 MET 68 + HA LEU 95 OK 85 99 100 85 3.1-3.9 8430/3152=47...(7) HG LEU 97 - HA LEU 95 far 0 87 0 - 4.7-5.2 HG13 ILE 136 - HA ALA 135 far 0 77 0 - 7.1-7.2 HB VAL 71 - HA LEU 95 far 0 100 0 - 7.4-8.1 HG2 ARG 140 - HA ALA 135 far 0 71 0 - 7.6-7.9 HG3 ARG 141 - HA ALA 135 far 0 62 0 - 8.9-10.4 HD3 LYS 93 - HA LEU 95 far 0 100 0 - 9.1-10.0 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 8 assignments used, quality = 1.00: * HB3 LEU 95 + HA LEU 95 OK 100 100 100 100 2.9-2.9 3.0=100 HG LEU 97 - HA LEU 95 far 0 85 0 - 4.7-5.2 HD2 LYS 86 - HA ALA 135 far 0 77 0 - 6.4-7.3 HD2 LYS 93 - HA LEU 95 far 0 100 0 - 8.8-10.0 HG3 ARG 141 - HA ALA 135 far 0 57 0 - 8.9-10.4 HB3 ARG 109 - HA ALA 135 far 0 59 0 - 9.4-10.9 HB2 LYS 85 - HA ALA 135 far 0 64 0 - 9.8-10.3 HB3 GLU 81 - HA ALA 135 far 0 49 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 3123 from aliabs.peaks (1.76, 4.28, 54.31 ppm; 3.67 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 95 + HA LEU 95 OK 100 100 100 100 3.6-3.6 2.1/3152=89, 4.3=64...(16) HB ILE 83 - HA ALA 135 far 0 70 0 - 4.6-4.8 HG LEU 72 - HA LEU 95 far 0 71 0 - 6.4-6.7 HG3 ARG 140 - HA ALA 135 far 0 59 0 - 7.7-8.5 HB3 MET 59 - HA LEU 95 far 0 85 0 - 8.5-11.2 HG LEU 66 - HA LEU 95 far 0 100 0 - 9.3-11.4 HB2 GLU 81 - HA ALA 135 far 0 57 0 - 9.5-9.8 HB3 ARG 35 - HA LEU 95 far 0 98 0 - 9.9-12.4 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 2.5-2.7 3152=100, 2.1/3123=44...(19) QG1 VAL 80 - HA ALA 135 far 0 72 0 - 3.9-4.3 QD1 ILE 136 - HA ALA 135 far 0 55 0 - 4.8-5.1 QD2 LEU 72 - HA LEU 95 far 0 99 0 - 4.9-5.4 QD1 LEU 72 - HA LEU 95 far 0 65 0 - 7.0-7.4 QD1 LEU 79 - HA ALA 135 far 0 77 0 - 8.2-8.6 QG2 VAL 73 - HA LEU 95 far 0 73 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 3125 from aliabs.peaks (0.83, 4.28, 54.31 ppm; 4.15 A increased from 3.32 A): 3 out of 3 assignments used, quality = 1.00: * QD1 LEU 95 + HA LEU 95 OK 100 100 100 100 4.0-4.1 4.0=100 QD2 LEU 97 + HA LEU 95 OK 76 81 95 99 4.1-4.9 10137/3.0=40, ~9103=32...(21) QG1 VAL 80 + HA ALA 135 OK 51 51 100 100 3.9-4.3 9627/2.1=71, 9960/2.8=39...(11) Violated in 0 structures by 0.00 A. Peak 3128 from aliabs.peaks (4.28, 1.67, 42.25 ppm; 4.86 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 95 + HB2 LEU 95 OK 100 100 100 100 2.2-2.2 3.0=100 HB THR 92 - HB2 LEU 95 far 0 73 0 - 6.7-6.9 HB THR 99 - HB2 LEU 95 far 0 99 0 - 9.5-11.9 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 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 79 85 95 99 3.7-4.1 3162/3.1=27, ~3220=24...(25) HG LEU 26 + HB3 LEU 26 OK 44 44 100 100 2.8-3.0 3.0=100 HD2 LYS 36 - HB3 LEU 26 far 0 24 0 - 8.5-9.8 HG LEU 26 - HB2 LEU 95 far 0 95 0 - 9.1-10.2 HD2 LYS 93 - HB2 LEU 95 far 0 100 0 - 9.4-11.0 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 8 assignments used, quality = 1.00: * HG LEU 95 + HB2 LEU 95 OK 100 100 100 100 3.0-3.0 3.0=100 HG LEU 39 + HB3 LEU 26 OK 28 43 65 100 4.3-4.8 ~8121=41, ~10574=39...(27) HG LEU 66 - HB3 LEU 26 far 0 51 0 - 5.5-6.7 HB3 ARG 35 - HB3 LEU 26 far 0 48 0 - 5.9-7.8 HB3 MET 59 - HB2 LEU 95 far 0 85 0 - 6.7-9.1 HG LEU 72 - HB2 LEU 95 far 0 71 0 - 6.9-7.4 HG LEU 66 - HB2 LEU 95 far 0 100 0 - 7.7-9.6 HD2 LYS 36 - HB3 LEU 26 far 0 27 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 3132 from aliabs.peaks (0.80, 1.67, 42.25 ppm; 4.35 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 95 + HB2 LEU 95 OK 100 100 100 100 2.3-2.4 3.1=100 QD2 LEU 72 - HB2 LEU 95 far 0 99 0 - 5.6-6.1 QD1 LEU 72 - HB2 LEU 95 far 0 65 0 - 7.7-8.1 QG2 VAL 73 - HB2 LEU 95 far 0 73 0 - 7.9-8.2 HG LEU 42 - HB3 LEU 26 far 0 24 0 - 8.5-9.5 QD2 LEU 95 - HB3 LEU 26 far 0 51 0 - 8.6-9.7 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 2.4-2.5 3.1=100 QD2 LEU 97 + HB2 LEU 95 OK 80 81 100 100 3.2-3.6 10137/3.9=34...(32) HG LEU 42 - HB3 LEU 26 far 0 50 0 - 8.5-9.5 QD1 LEU 95 - HB3 LEU 26 far 0 51 0 - 9.0-9.9 QD2 LEU 97 - HB3 LEU 26 far 0 35 0 - 9.8-10.5 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 2.9-2.9 3.0=100 HB THR 92 + HB3 LEU 95 OK 70 73 95 100 5.2-5.4 ~10082=55, ~9067=48...(23) HB THR 99 - HB3 LEU 95 far 0 99 0 - 7.9-10.4 HA ARG 89 - HB3 LEU 95 far 0 63 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 3137 from aliabs.peaks (1.67, 1.70, 42.25 ppm; 3.76 A): 2 out of 6 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 86 87 100 99 2.1-2.5 7125/4.6=38, 2.1/3220=31...(24) HB2 MET 68 - HB3 LEU 95 far 0 99 0 - 5.1-5.5 HD3 LYS 93 - HB3 LEU 95 far 0 100 0 - 8.6-9.6 HB VAL 71 - HB3 LEU 95 far 0 100 0 - 9.3-9.7 HB2 PRO 57 - HB3 LEU 95 far 0 99 0 - 9.9-10.5 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 4 assignments used, quality = 1.00: * HG LEU 95 + HB3 LEU 95 OK 100 100 100 100 2.5-2.5 3.0=100 HB3 MET 59 - HB3 LEU 95 far 0 85 0 - 5.6-8.4 HG LEU 72 - HB3 LEU 95 far 0 71 0 - 7.3-7.6 HG LEU 66 - HB3 LEU 95 far 0 100 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 3140 from aliabs.peaks (0.80, 1.70, 42.25 ppm; 4.43 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 95 + HB3 LEU 95 OK 100 100 100 100 3.2-3.2 3.1=100 QD2 LEU 72 - HB3 LEU 95 far 0 99 0 - 6.3-6.7 QD1 LEU 72 - HB3 LEU 95 far 0 65 0 - 8.0-8.4 QG2 VAL 73 - HB3 LEU 95 far 0 73 0 - 8.3-8.5 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 2.1-2.2 3.1=100 QD2 LEU 97 + HB3 LEU 95 OK 81 81 100 100 1.9-2.5 2.1/3137=43...(34) 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 3.6-3.6 4.3=100 HB THR 92 + HG LEU 95 OK 73 73 100 100 4.3-4.5 ~9067=62, ~9017=61...(22) HB THR 99 - HG LEU 95 far 0 99 0 - 7.1-9.5 HA ARG 89 - HG LEU 95 far 0 63 0 - 7.4-8.0 HA LEU 95 - HG LEU 66 far 0 97 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 3145 from aliabs.peaks (1.67, 1.76, 26.21 ppm; 4.10 A): 2 out of 16 assignments used, quality = 1.00: * HB2 LEU 95 + HG LEU 95 OK 100 100 100 100 3.0-3.0 3.0=100 HG LEU 97 + HG LEU 95 OK 87 87 100 100 2.6-2.9 2.1/11016=55...(22) HB3 LEU 26 - HG LEU 39 far 8 51 15 - 4.3-4.8 HB2 MET 68 - HG LEU 95 far 5 99 5 - 4.3-4.6 HG LEU 26 - HG LEU 66 far 0 68 0 - 5.0-5.8 HB3 LEU 26 - HG LEU 66 far 0 79 0 - 5.5-6.7 HG LEU 26 - HG LEU 39 far 0 43 0 - 6.7-7.3 HB2 PRO 57 - HG LEU 66 far 0 95 0 - 6.8-8.5 HB2 LYS 114 - HG LEU 66 far 0 87 0 - 7.5-8.8 HD3 LYS 93 - HG LEU 95 far 0 100 0 - 7.7-8.7 HB2 LEU 95 - HG LEU 66 far 0 97 0 - 7.7-9.6 HB VAL 71 - HG LEU 95 far 0 100 0 - 8.1-8.3 HG2 ARG 89 - HG LEU 95 far 0 100 0 - 8.9-11.1 HB2 MET 68 - HG LEU 66 far 0 96 0 - 9.2-10.3 HB VAL 71 - HG LEU 39 far 0 68 0 - 9.4-10.2 HB2 MET 68 - HG LEU 39 far 0 66 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 3146 from aliabs.peaks (1.70, 1.76, 26.21 ppm; 3.94 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 95 + HG LEU 95 OK 100 100 100 100 2.5-2.5 3.0=100 HG LEU 97 + HG LEU 95 OK 84 85 100 99 2.6-2.9 2.1/11016=52...(22) HG LEU 26 - HG LEU 66 far 0 90 0 - 5.0-5.8 HD2 LYS 36 - HG LEU 39 far 0 34 0 - 6.5-7.6 HG LEU 26 - HG LEU 39 far 0 60 0 - 6.7-7.3 HD2 LYS 93 - HG LEU 95 far 0 100 0 - 7.1-8.6 HG3 ARG 89 - HG LEU 95 far 0 78 0 - 8.4-10.1 HB3 LEU 95 - HG LEU 66 far 0 97 0 - 9.0-10.8 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): 1 out of 11 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 far 0 99 0 - 4.9-5.3 HG LEU 42 - HG LEU 66 far 0 55 0 - 5.3-8.0 QD1 LEU 72 - HG LEU 95 far 0 65 0 - 6.2-6.6 QG2 VAL 73 - HG LEU 95 far 0 73 0 - 6.6-6.8 QD2 LEU 95 - HG LEU 66 far 0 97 0 - 6.6-8.1 HG LEU 42 - HG LEU 39 far 0 34 0 - 6.8-7.6 QG2 VAL 73 - HG LEU 66 far 0 68 0 - 8.6-8.9 QD2 LEU 95 - HG LEU 39 far 0 68 0 - 9.0-9.5 QD1 LEU 79 - HG LEU 66 far 0 97 0 - 9.7-10.3 QD1 LEU 79 - HG LEU 95 far 0 100 0 - 9.8-10.2 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 7 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 80 81 100 100 3.7-4.0 10137/7118=36, ~10096=34...(29) HG LEU 42 - HG LEU 66 far 0 97 0 - 5.3-8.0 QD1 LEU 95 - HG LEU 66 far 0 97 0 - 6.2-7.7 HG LEU 42 - HG LEU 39 far 0 67 0 - 6.8-7.6 QD2 LEU 97 - HG LEU 66 far 0 75 0 - 8.0-9.7 QD1 LEU 95 - HG LEU 39 far 0 68 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 3152 from aliabs.peaks (4.28, 0.80, 22.82 ppm; 2.82 A): 1 out of 14 assignments used, quality = 0.99: * HA LEU 95 + QD2 LEU 95 OK 99 100 100 99 2.5-2.7 3124=87, 3123/2.1=39...(18) HA3 GLY 78 - QG2 THR 74 far 0 65 0 - 3.2-4.6 HA LEU 95 - QD2 LEU 72 far 0 58 0 - 4.9-5.4 HB THR 92 - QD2 LEU 95 far 0 73 0 - 5.5-5.8 HA3 GLY 78 - QD1 LEU 79 far 0 97 0 - 5.7-6.1 HA ARG 89 - QD2 LEU 95 far 0 63 0 - 7.6-8.1 HB THR 99 - QD2 LEU 95 far 0 99 0 - 7.9-9.7 HB THR 92 - QD2 LEU 72 far 0 35 0 - 7.9-8.3 HA ALA 135 - QD1 LEU 79 far 0 91 0 - 8.2-8.6 HA ARG 89 - QD2 LEU 72 far 0 29 0 - 8.8-9.4 HA PRO 118 - QG2 THR 74 far 0 45 0 - 8.9-9.3 HA PRO 118 - QD1 LEU 79 far 0 74 0 - 8.9-9.5 HB THR 99 - QD2 LEU 72 far 0 56 0 - 9.3-11.2 HA3 GLY 78 - QD2 LEU 72 far 0 57 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 3153 from aliabs.peaks (1.67, 0.80, 22.82 ppm; 2.96 A): 5 out of 24 assignments used, quality = 1.00: * HB2 LEU 95 + QD2 LEU 95 OK 98 100 100 98 2.3-2.4 3.1=84, 3.0/3152=51...(16) HB2 MET 68 + QD2 LEU 95 OK 97 99 100 97 1.9-2.0 8430=57, 2.9/8427=39...(17) HB VAL 71 + QD2 LEU 72 OK 57 58 100 98 2.6-2.9 2.1/8515=44, 9899=35...(16) HG2 ARG 124 + QG2 THR 74 OK 49 61 100 80 1.9-2.9 3.0/9481=31, 11070=30...(9) HB2 MET 68 + QD2 LEU 72 OK 41 56 100 74 2.6-3.0 1965/8424=41, 8430=30...(9) HG LEU 97 - QD2 LEU 95 far 0 87 0 - 4.1-4.3 HB VAL 71 - QD2 LEU 95 far 0 100 0 - 5.0-5.1 HG13 ILE 136 - QD1 LEU 79 far 0 98 0 - 5.3-5.9 HB2 LEU 95 - QD2 LEU 72 far 0 58 0 - 5.6-6.1 HB VAL 71 - QG2 THR 74 far 0 67 0 - 5.9-6.0 HG LEU 97 - QD2 LEU 72 far 0 44 0 - 7.1-7.5 HB2 LYS 114 - QD1 LEU 79 far 0 88 0 - 7.4-8.3 HD3 LYS 93 - QD2 LEU 95 far 0 100 0 - 8.0-8.7 HD3 LYS 93 - QD2 LEU 72 far 0 58 0 - 8.5-9.0 HB3 LEU 26 - QD2 LEU 95 far 0 85 0 - 8.6-9.7 HB2 MET 68 - QG2 THR 74 far 0 65 0 - 8.7-8.9 HG2 ARG 89 - QD2 LEU 95 far 0 100 0 - 8.8-10.6 HG2 ARG 124 - QD1 LEU 79 far 0 93 0 - 8.8-10.0 HG LEU 26 - QD2 LEU 95 far 0 73 0 - 8.8-9.6 HB2 PRO 57 - QD2 LEU 95 far 0 99 0 - 8.9-9.6 HG2 ARG 89 - QD2 LEU 72 far 0 58 0 - 9.0-11.2 HG2 ARG 140 - QD1 LEU 79 far 0 93 0 - 9.4-11.1 HG2 ARG 124 - QD2 LEU 72 far 0 52 0 - 9.6-10.4 HB VAL 71 - QD1 LEU 79 far 0 98 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 3154 from aliabs.peaks (1.70, 0.80, 22.82 ppm; 3.35 A increased from 2.97 A): 1 out of 14 assignments used, quality = 1.00: * HB3 LEU 95 + QD2 LEU 95 OK 100 100 100 100 3.2-3.2 3.1=100 HB3 ARG 109 - QD1 LEU 79 far 0 81 0 - 3.7-4.6 HG LEU 97 - QD2 LEU 95 far 0 85 0 - 4.1-4.3 HB3 LEU 95 - QD2 LEU 72 far 0 58 0 - 6.3-6.7 HB3 GLU 81 - QD1 LEU 79 far 0 69 0 - 6.4-6.7 HB3 GLU 81 - QG2 THR 74 far 0 42 0 - 6.8-7.3 HG LEU 97 - QD2 LEU 72 far 0 43 0 - 7.1-7.5 HD2 LYS 93 - QD2 LEU 95 far 0 100 0 - 7.6-8.5 HD2 LYS 93 - QD2 LEU 72 far 0 57 0 - 8.0-8.8 HD2 LYS 86 - QD1 LEU 79 far 0 98 0 - 8.0-8.6 HB2 LYS 85 - QD1 LEU 79 far 0 86 0 - 8.3-9.5 HG3 ARG 89 - QD2 LEU 95 far 0 78 0 - 8.6-9.8 HG3 ARG 89 - QD2 LEU 72 far 0 38 0 - 8.6-10.9 HG LEU 26 - QD2 LEU 95 far 0 95 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 3155 from aliabs.peaks (1.76, 0.80, 22.82 ppm; 2.74 A): 2 out of 17 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 far 0 71 0 - 3.6-4.0 HB ILE 83 - QD1 LEU 79 far 0 92 0 - 4.4-4.8 HG LEU 95 - QD2 LEU 72 far 0 58 0 - 4.9-5.3 HB2 GLU 81 - QD1 LEU 79 far 0 78 0 - 6.6-7.1 HG LEU 66 - QD2 LEU 95 far 0 100 0 - 6.6-8.1 HB2 GLU 81 - QG2 THR 74 far 0 48 0 - 6.9-7.3 HB3 MET 59 - QD2 LEU 95 far 0 85 0 - 7.0-8.6 HG LEU 72 - QG2 THR 74 far 0 40 0 - 8.3-8.4 HB3 ARG 35 - QD2 LEU 95 far 0 98 0 - 8.7-10.8 HB3 ARG 35 - QD2 LEU 72 far 0 54 0 - 8.7-11.3 HG LEU 39 - QD2 LEU 95 far 0 93 0 - 9.0-9.5 HG LEU 72 - QD1 LEU 79 far 0 67 0 - 9.5-9.8 HG LEU 66 - QD1 LEU 79 far 0 98 0 - 9.7-10.3 HG LEU 95 - QD1 LEU 79 far 0 98 0 - 9.8-10.2 HG3 ARG 140 - QD1 LEU 79 far 0 81 0 - 9.9-12.0 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): 1 out of 16 assignments used, quality = 1.00: * QD1 LEU 95 + QD2 LEU 95 OK 100 100 100 100 2.0-2.1 2.1=100 QD2 LEU 126 - QG2 THR 74 far 0 43 0 - 3.1-4.4 QD2 LEU 97 - QD2 LEU 95 far 0 81 0 - 4.2-4.5 QD1 LEU 95 - QD2 LEU 72 far 0 58 0 - 5.1-5.4 QG1 VAL 80 - QD1 LEU 79 far 0 72 0 - 5.5-5.8 QG2 THR 74 - QD1 LEU 79 far 0 54 0 - 5.7-6.1 QG2 THR 74 - QD2 LEU 72 far 0 26 0 - 6.3-6.5 QD2 LEU 97 - QD2 LEU 72 far 0 40 0 - 7.1-7.4 QD1 LEU 95 - QD1 LEU 79 far 0 98 0 - 7.4-7.7 QD2 LEU 126 - QD1 LEU 79 far 0 72 0 - 7.5-8.3 QG2 THR 74 - QD2 LEU 95 far 0 57 0 - 7.5-7.8 QG1 VAL 80 - QG2 THR 74 far 0 43 0 - 8.4-8.6 QD2 LEU 126 - QD2 LEU 72 far 0 37 0 - 8.5-9.6 QD1 LEU 95 - QG2 THR 74 far 0 67 0 - 8.6-8.9 HG LEU 42 - QG2 THR 74 far 0 66 0 - 9.8-10.4 QD2 LEU 97 - QD1 LEU 79 far 0 76 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 3160 from aliabs.peaks (4.28, 0.83, 26.88 ppm; 4.24 A increased from 3.57 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 95 + QD1 LEU 95 OK 100 100 100 100 4.0-4.1 4.0=100 HB THR 92 + QD1 LEU 95 OK 73 73 100 100 4.0-4.4 3.0/9067=73, 2.1/9074=53...(23) HA ARG 89 - QD1 LEU 95 far 0 63 0 - 6.7-7.4 HB THR 99 - QD1 LEU 95 far 0 99 0 - 6.8-8.7 HA SER 100 - QD1 LEU 95 far 0 63 0 - 9.9-11.4 HA PRO 118 - HG LEU 42 far 0 76 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 3161 from aliabs.peaks (1.67, 0.83, 26.88 ppm; 3.31 A): 2 out of 15 assignments used, quality = 1.00: * HB2 LEU 95 + QD1 LEU 95 OK 100 100 100 100 2.4-2.5 3.1=100 HG LEU 97 + QD1 LEU 95 OK 85 87 100 98 2.2-2.5 3.0/10096=40...(23) HB2 MET 68 - QD1 LEU 95 far 0 99 0 - 4.2-4.7 HB2 PRO 57 - QD1 LEU 95 far 0 99 0 - 7.0-7.5 HB VAL 71 - QD1 LEU 95 far 0 100 0 - 7.1-7.5 HD3 LYS 93 - QD1 LEU 95 far 0 100 0 - 7.9-8.9 HG LEU 26 - QD1 LEU 95 far 0 73 0 - 8.4-9.2 HB3 LEU 26 - HG LEU 42 far 0 83 0 - 8.5-9.5 HD3 LYS 48 - HG LEU 42 far 0 98 0 - 8.6-9.9 HG2 ARG 89 - QD1 LEU 95 far 0 100 0 - 8.7-10.1 HB3 LEU 26 - QD1 LEU 95 far 0 85 0 - 9.0-9.9 HD2 LYS 48 - HG LEU 42 far 0 99 0 - 9.0-11.3 HB2 LYS 114 - HG LEU 42 far 0 90 0 - 9.5-10.2 HG LEU 26 - HG LEU 42 far 0 71 0 - 9.5-10.6 HB2 LYS 114 - QD1 LEU 95 far 0 92 0 - 10.0-10.8 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 2.1-2.2 3.1=100 HG LEU 97 + QD1 LEU 95 OK 83 85 100 97 2.2-2.5 3.0/10096=40, 2.1/941=26...(23) HD2 LYS 93 - QD1 LEU 95 far 0 100 0 - 7.4-8.9 HG3 ARG 89 - QD1 LEU 95 far 0 78 0 - 8.0-9.2 HG LEU 26 - QD1 LEU 95 far 0 95 0 - 8.4-9.2 HB3 ARG 109 - QD1 LEU 95 far 0 85 0 - 9.1-9.8 HG LEU 26 - HG LEU 42 far 0 93 0 - 9.5-10.6 HB ILE 58 - QD1 LEU 95 far 0 60 0 - 9.5-9.8 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 9 assignments used, quality = 1.00: * HG LEU 95 + QD1 LEU 95 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 MET 59 - QD1 LEU 95 far 0 85 0 - 4.4-6.0 HG LEU 66 - HG LEU 42 far 0 99 0 - 5.3-8.0 HG LEU 72 - QD1 LEU 95 far 0 71 0 - 5.6-5.9 HG LEU 66 - QD1 LEU 95 far 0 100 0 - 6.2-7.7 HG LEU 39 - HG LEU 42 far 0 91 0 - 6.8-7.6 HB2 ARG 49 - HG LEU 42 far 0 85 0 - 9.0-11.5 HB ILE 58 - QD1 LEU 95 far 0 65 0 - 9.5-9.8 HG LEU 39 - QD1 LEU 95 far 0 93 0 - 9.9-10.5 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 2.0-2.1 2.1=100 QD2 LEU 72 - QD1 LEU 95 far 0 99 0 - 5.1-5.4 QG2 VAL 73 - QD1 LEU 95 far 0 73 0 - 5.1-5.2 QD1 LEU 72 - QD1 LEU 95 far 0 65 0 - 6.4-6.6 QD1 LEU 79 - QD1 LEU 95 far 0 100 0 - 7.4-7.7 QG2 THR 74 - QD1 LEU 95 far 0 100 0 - 8.6-8.9 QG2 THR 74 - HG LEU 42 far 0 99 0 - 9.8-10.4 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 2.4-2.5 3.0=100 HB2 ASN 96 - HA ASP 30 far 0 59 0 - 6.6-9.1 Violated in 0 structures by 0.00 A. Peak 3170 from aliabs.peaks (3.12, 4.38, 53.63 ppm; 3.19 A increased from 3.00 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 96 + HA ASN 96 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 ASN 96 - HA ASP 30 far 0 59 0 - 7.7-10.1 Violated in 0 structures by 0.00 A. Peak 3175 from aliabs.peaks (4.38, 2.74, 36.78 ppm; 2.96 A): 1 out of 3 assignments used, quality = 0.99: * HA ASN 96 + HB2 ASN 96 OK 99 100 100 99 2.4-2.5 3.0=95, 7130/7131=43...(11) HA ASP 30 - HB2 ASN 96 far 0 95 0 - 6.6-9.1 HA ASP 65 - HB2 ASN 96 far 0 95 0 - 8.4-9.2 Violated in 0 structures by 0.00 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; 3.17 A increased from 2.82 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 96 + HB3 ASN 96 OK 100 100 100 100 3.0-3.0 3.0=100 HA ASP 65 - HB3 ASN 96 far 0 95 0 - 7.6-8.6 HA ASP 30 - HB3 ASN 96 far 0 95 0 - 7.7-10.1 Violated in 0 structures by 0.00 A. Peak 3183 from aliabs.peaks (2.74, 3.12, 36.78 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 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 1 assignment used, quality = 1.00: * H LEU 97 + HA LEU 97 OK 100 100 100 100 2.7-2.9 2.9=100 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 2.3-2.4 3.0=100 HD2 LYS 61 - HA LEU 97 far 0 98 0 - 7.6-10.9 HD3 LYS 61 - HA LEU 97 far 0 97 0 - 7.8-11.5 HB3 LEU 64 - HA LEU 97 far 0 76 0 - 7.9-10.0 HG LEU 108 - HA LEU 97 far 0 100 0 - 8.3-8.9 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 3.0-3.0 3.0=100 QG2 THR 99 - HA LEU 97 far 0 100 0 - 6.1-7.3 HG2 LYS 61 - HA LEU 97 far 0 98 0 - 7.1-10.5 HG3 LYS 61 - HA LEU 97 far 0 100 0 - 7.2-9.9 QG2 THR 102 - HA LEU 97 far 0 100 0 - 9.7-12.3 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 6 assignments used, quality = 1.00: * HG LEU 97 + HA LEU 97 OK 100 100 100 100 3.5-3.6 4.3=100 HB2 LEU 95 + HA LEU 97 OK 87 87 100 100 6.2-6.6 ~10096=77, ~10117=74...(13) HB3 LEU 95 + HA LEU 97 OK 85 85 100 100 4.5-5.0 ~10096=77, ~10117=74...(14) HD2 LYS 93 - HA LEU 97 far 8 76 10 - 6.9-9.5 HD3 LYS 93 - HA LEU 97 far 0 85 0 - 7.3-8.6 HB2 MET 68 - HA LEU 97 far 0 96 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 3193 from aliabs.peaks (0.85, 4.56, 52.55 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 97 + HA LEU 97 OK 100 100 100 100 2.0-2.2 3217=100, 7159/2.9=55...(23) QD1 LEU 95 - HA LEU 97 far 0 81 0 - 4.9-5.4 QD1 LEU 64 - HA LEU 97 far 0 89 0 - 6.4-7.1 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 ILE 101 + HA LEU 97 OK 100 100 100 100 3.0-3.9 9172=100, 10178/3.0=83...(19) * QD1 LEU 97 + HA LEU 97 OK 100 100 100 100 3.7-3.9 3.7=100 QG2 ILE 101 - HA LEU 97 far 0 100 0 - 6.1-7.2 QD1 LEU 64 - HA LEU 97 far 0 65 0 - 6.4-7.1 HB2 LEU 64 - HA LEU 97 far 0 73 0 - 6.8-8.6 QD2 LEU 29 - HA LEU 97 far 0 60 0 - 8.2-9.1 QG2 ILE 56 - HA LEU 97 far 0 100 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 3196 from aliabs.peaks (4.56, 1.60, 41.43 ppm; 4.36 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 97 + HB2 LEU 97 OK 100 100 100 100 2.3-2.4 3.0=100 HA PRO 98 - HB2 LEU 97 far 0 93 0 - 5.0-5.4 HA MET 59 - HB2 LEU 97 far 0 100 0 - 5.6-7.0 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 QG2 THR 99 - HB2 LEU 97 far 0 100 0 - 5.7-7.3 HB2 LEU 132 - HB2 LEU 79 far 0 74 0 - 6.2-6.4 HG2 LYS 61 - HB2 LEU 97 far 0 98 0 - 8.3-10.8 HG3 LYS 61 - HB2 LEU 97 far 0 100 0 - 8.4-10.4 QG2 THR 102 - HB2 LEU 97 far 0 100 0 - 8.4-10.7 HB3 LEU 87 - HB2 LEU 79 far 0 39 0 - 9.3-13.0 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 3.0-3.0 3.0=100 HB3 LEU 95 - HB2 LEU 97 far 0 85 0 - 4.8-5.3 HB2 LEU 95 - HB2 LEU 97 far 0 87 0 - 6.4-6.9 HD2 LYS 93 - HB2 LEU 97 far 0 76 0 - 6.9-9.7 HD3 LYS 93 - HB2 LEU 97 far 0 85 0 - 7.6-9.1 HG2 ARG 124 - HB2 LEU 79 far 0 38 0 - 7.9-9.3 HG13 ILE 136 - HB2 LEU 79 far 0 60 0 - 8.6-9.0 HB2 PRO 57 - HB2 LEU 97 far 0 68 0 - 8.8-10.3 HG2 ARG 89 - HB2 LEU 97 far 0 87 0 - 9.6-11.3 HB2 MET 68 - HB2 LEU 97 far 0 96 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 3200 from aliabs.peaks (0.85, 1.60, 41.43 ppm; 3.66 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 97 + HB2 LEU 97 OK 100 100 100 100 2.4-2.5 3.1=100 QD1 LEU 95 - HB2 LEU 97 far 0 81 0 - 4.2-4.4 QD1 LEU 64 - HB2 LEU 97 far 0 89 0 - 5.2-6.6 QG2 ILE 83 - HB2 LEU 79 far 0 64 0 - 7.2-7.4 QD1 LEU 64 - HB2 LEU 79 far 0 60 0 - 9.3-9.7 QD1 LEU 95 - HB2 LEU 79 far 0 53 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 3201 from aliabs.peaks (0.89, 1.60, 41.43 ppm; 3.75 A): 2 out of 10 assignments used, quality = 1.00: * QD1 LEU 97 + HB2 LEU 97 OK 100 100 100 100 2.1-2.3 3.2=100 QD1 ILE 101 + HB2 LEU 97 OK 100 100 100 100 1.9-2.3 10130=100, 9172/3.0=61...(18) QG2 ILE 101 - HB2 LEU 97 far 0 100 0 - 4.6-5.7 QG2 VAL 80 - HB2 LEU 79 far 0 68 0 - 4.6-4.7 QD1 LEU 64 - HB2 LEU 97 far 0 65 0 - 5.2-6.6 HB2 LEU 64 - HB2 LEU 97 far 0 73 0 - 5.6-7.7 QD2 LEU 29 - HB2 LEU 97 far 0 60 0 - 8.9-9.4 QD1 LEU 64 - HB2 LEU 79 far 0 41 0 - 9.3-9.7 QG2 ILE 56 - HB2 LEU 97 far 0 100 0 - 9.3-10.3 QG2 ILE 136 - HB2 LEU 79 far 0 74 0 - 9.3-9.6 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 3.0-3.0 3.0=100 HA PRO 98 - HB3 LEU 97 far 0 93 0 - 5.0-5.2 HA MET 59 - HB3 LEU 97 far 0 100 0 - 7.2-8.6 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 5 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 - 5.9-6.9 HB3 LEU 64 - HB3 LEU 97 far 0 76 0 - 7.5-10.0 HD2 LYS 61 - HB3 LEU 97 far 0 98 0 - 9.6-13.2 HD3 LYS 61 - HB3 LEU 97 far 0 97 0 - 9.9-13.5 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): 1 out of 8 assignments used, quality = 1.00: * HG LEU 97 + HB3 LEU 97 OK 100 100 100 100 2.3-2.4 3.0=100 HB3 LEU 95 - HB3 LEU 97 far 0 85 0 - 4.4-4.8 HD2 LYS 93 - HB3 LEU 97 far 0 76 0 - 5.4-8.2 HB2 LEU 95 - HB3 LEU 97 far 0 87 0 - 6.0-6.4 HD3 LYS 93 - HB3 LEU 97 far 0 85 0 - 6.2-7.7 HG2 ARG 89 - HB3 LEU 97 far 0 87 0 - 8.1-9.8 HB2 MET 68 - HB3 LEU 97 far 0 96 0 - 8.7-9.1 HB2 PRO 57 - HB3 LEU 97 far 0 68 0 - 9.7-11.4 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 3.2-3.2 3.1=100 QD1 LEU 95 + HB3 LEU 97 OK 52 81 65 99 3.7-4.1 10096=40, 3228/3226=28...(28) QD1 LEU 64 - HB3 LEU 97 far 0 89 0 - 5.3-6.6 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 2.4-2.6 3.2=100 QD1 ILE 101 + HB3 LEU 97 OK 99 100 100 99 2.8-3.4 10178/1.8=79...(9) QD1 LEU 64 - HB3 LEU 97 far 0 65 0 - 5.3-6.6 QG2 ILE 101 - HB3 LEU 97 far 0 100 0 - 5.4-6.8 HB2 LEU 64 - HB3 LEU 97 far 0 73 0 - 6.1-8.5 QD2 LEU 29 - HB3 LEU 97 far 0 60 0 - 8.9-9.5 QG2 ILE 56 - HB3 LEU 97 far 0 100 0 - 10.0-11.0 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 3.5-3.6 4.3=100 HA PRO 98 - HG LEU 97 far 0 93 0 - 6.8-7.0 HA MET 59 - HG LEU 97 far 0 100 0 - 7.3-8.4 HA GLU 28 - HG LEU 26 far 0 81 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 3211 from aliabs.peaks (1.60, 1.68, 26.52 ppm; 3.94 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 97 + HG LEU 97 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 66 - HG LEU 26 far 0 60 0 - 5.1-5.8 HB3 LEU 64 - HG LEU 97 far 0 76 0 - 6.2-8.2 HG LEU 108 - HG LEU 97 far 0 100 0 - 6.4-7.0 HB3 LEU 64 - HG LEU 26 far 0 62 0 - 6.9-8.4 HD2 LYS 24 - HG LEU 26 far 0 62 0 - 7.6-10.5 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 6 assignments used, quality = 1.00: * HB3 LEU 97 + HG LEU 97 OK 100 100 100 100 2.3-2.4 3.0=100 QG2 THR 99 - HG LEU 97 far 0 100 0 - 6.8-8.4 HG12 ILE 58 - HG LEU 26 far 0 62 0 - 8.4-9.7 HG13 ILE 58 - HG LEU 26 far 0 74 0 - 9.0-10.4 HG2 LYS 61 - HG LEU 97 far 0 98 0 - 9.8-13.1 HG3 LYS 61 - HG LEU 97 far 0 100 0 - 10.0-12.7 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): 2 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 78 81 100 97 2.2-2.5 3228/2.1=31...(23) QD1 LEU 64 - HG LEU 97 far 0 89 0 - 4.0-4.8 QD1 LEU 64 - HG LEU 26 far 0 74 0 - 6.9-7.8 QD1 LEU 95 - HG LEU 26 far 0 66 0 - 8.4-9.2 QD2 LEU 97 - HG LEU 26 far 0 90 0 - 8.6-9.6 HB3 LEU 42 - HG LEU 26 far 0 73 0 - 9.4-10.1 HG LEU 42 - HG LEU 26 far 0 58 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 3215 from aliabs.peaks (0.89, 1.68, 26.52 ppm; 4.10 A): 4 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 88 88 100 100 2.9-4.0 1463/10597=55, ~10911=40...(26) QD2 LEU 29 + HG LEU 26 OK 31 48 65 99 4.1-5.0 ~8075=50, ~8075=49...(16) QD1 ILE 101 + HG LEU 97 OK 24 100 25 97 4.1-4.6 10178/3.0=72, 10179=53...(7) QD1 LEU 64 - HG LEU 97 poor 16 65 75 33 4.0-4.8 ~1822=10, ~1822=7...(8) HB2 LEU 64 - HG LEU 97 far 0 73 0 - 4.6-7.0 QG2 ILE 101 - HG LEU 97 far 0 100 0 - 6.8-7.7 QD1 LEU 64 - HG LEU 26 far 0 53 0 - 6.9-7.8 QD2 LEU 29 - HG LEU 97 far 0 60 0 - 7.0-7.6 HB2 LEU 64 - HG LEU 26 far 0 60 0 - 8.2-9.1 QG2 ILE 56 - HG LEU 97 far 0 100 0 - 8.6-9.5 QD1 LEU 97 - HG LEU 26 far 0 90 0 - 9.1-10.7 HB3 LEU 42 - HG LEU 26 far 0 55 0 - 9.4-10.1 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 2.0-2.2 3193=79, 2.9/7159=47...(23) HA MET 59 - QD2 LEU 97 far 0 100 0 - 4.8-5.6 HA PRO 98 - QD2 LEU 97 far 0 93 0 - 5.8-6.0 HA MET 59 - QD1 LEU 64 far 0 67 0 - 6.0-6.8 HA LEU 97 - QD1 LEU 64 far 0 68 0 - 6.4-7.1 HA PRO 98 - QD1 LEU 64 far 0 58 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 3218 from aliabs.peaks (1.60, 0.85, 22.49 ppm; 3.50 A): 2 out of 11 assignments used, quality = 1.00: * HB2 LEU 97 + QD2 LEU 97 OK 100 100 100 100 2.4-2.5 3.1=100 HB3 LEU 64 + QD1 LEU 64 OK 44 44 100 100 3.2-3.2 3.2=100 HB3 LEU 64 - QD2 LEU 97 far 0 76 0 - 4.2-5.7 HG LEU 108 - QD1 LEU 64 far 0 68 0 - 4.3-5.6 HB2 LEU 66 - QD1 LEU 64 far 0 42 0 - 4.5-5.8 HB2 LEU 97 - QD1 LEU 64 far 0 68 0 - 5.2-6.6 HG LEU 108 - QD2 LEU 97 far 0 100 0 - 6.0-7.0 HD2 LYS 61 - QD2 LEU 97 far 0 98 0 - 7.2-9.6 HD3 LYS 61 - QD2 LEU 97 far 0 97 0 - 7.3-10.0 HB2 LEU 66 - QD2 LEU 97 far 0 73 0 - 8.8-9.1 HB2 LEU 79 - QD1 LEU 64 far 0 63 0 - 9.3-9.7 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 14 assignments used, quality = 1.00: * HB3 LEU 97 + QD2 LEU 97 OK 100 100 100 100 3.2-3.2 3.1=100 HB3 LEU 97 - QD1 LEU 64 far 0 68 0 - 5.3-6.6 HG2 LYS 61 - QD2 LEU 97 far 0 98 0 - 6.2-9.2 HG3 LYS 61 - QD2 LEU 97 far 0 100 0 - 6.4-8.9 QG2 THR 99 - QD2 LEU 97 far 0 100 0 - 6.5-7.8 HG12 ILE 58 - QD1 LEU 64 far 0 44 0 - 8.1-8.8 HG12 ILE 58 - QD2 LEU 97 far 0 76 0 - 8.2-9.1 HG13 ILE 58 - QD2 LEU 97 far 0 89 0 - 8.5-9.3 QG2 THR 102 - QD2 LEU 97 far 0 100 0 - 8.7-10.6 HG13 ILE 58 - QD1 LEU 64 far 0 54 0 - 8.9-9.7 QG2 THR 99 - QD1 LEU 64 far 0 67 0 - 9.1-10.5 QG2 THR 102 - QD1 LEU 64 far 0 67 0 - 9.2-12.1 HG3 LYS 61 - QD1 LEU 64 far 0 68 0 - 9.8-12.0 HG2 LYS 61 - QD1 LEU 64 far 0 64 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 3220 from aliabs.peaks (1.68, 0.85, 22.49 ppm; 2.93 A): 2 out of 18 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 82 85 100 96 1.9-2.5 3227/2.1=22...(33) HB2 LEU 95 - QD2 LEU 97 poor 17 87 20 - 3.2-3.6 HB2 LEU 95 - QD1 LEU 64 far 3 53 5 - 3.2-3.9 HB3 LEU 95 - QD1 LEU 64 far 0 51 0 - 3.7-4.2 HG LEU 97 - QD1 LEU 64 far 0 68 0 - 4.0-4.8 HB2 PRO 57 - QD1 LEU 64 far 0 39 0 - 5.0-5.8 HB2 MET 68 - QD1 LEU 64 far 0 61 0 - 5.4-5.9 HB2 MET 68 - QD2 LEU 97 far 0 96 0 - 6.4-6.9 HG LEU 26 - QD1 LEU 64 far 0 66 0 - 6.9-7.8 HB2 PRO 57 - QD2 LEU 97 far 0 68 0 - 6.9-7.8 HD2 LYS 93 - QD2 LEU 97 far 0 76 0 - 7.1-9.0 HD3 LYS 93 - QD2 LEU 97 far 0 85 0 - 7.5-8.5 HB VAL 71 - QD1 LEU 64 far 0 53 0 - 7.6-8.3 HG LEU 26 - QD2 LEU 97 far 0 99 0 - 8.6-9.6 HG2 ARG 89 - QD2 LEU 97 far 0 87 0 - 9.6-11.2 HD2 LYS 93 - QD1 LEU 64 far 0 44 0 - 9.7-11.4 HB VAL 71 - QD2 LEU 97 far 0 87 0 - 9.9-10.3 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): 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 HB2 LEU 64 + QD1 LEU 64 OK 35 42 100 81 2.2-2.4 3.2=48, ~1843=22...(9) QD1 LEU 97 - QD1 LEU 64 poor 16 68 65 37 2.2-3.6 3228=19, 10407/10130=8...(7) QD1 ILE 101 - QD2 LEU 97 far 0 100 0 - 3.0-3.6 HB2 LEU 64 - QD2 LEU 97 far 0 73 0 - 3.1-4.6 QD1 LEU 64 - QD2 LEU 97 far 0 65 0 - 3.2-3.9 QG2 ILE 56 - QD1 LEU 64 far 0 67 0 - 4.3-5.1 QD2 LEU 29 - QD1 LEU 64 far 0 34 0 - 4.8-5.4 QD2 LEU 29 - QD2 LEU 97 far 0 60 0 - 5.2-5.7 QD1 ILE 101 - QD1 LEU 64 far 0 68 0 - 5.3-6.4 QG2 ILE 101 - QD2 LEU 97 far 0 100 0 - 5.4-6.1 QG2 ILE 56 - QD2 LEU 97 far 0 100 0 - 6.3-6.8 QG2 ILE 101 - QD1 LEU 64 far 0 67 0 - 6.4-7.8 HB3 LEU 42 - QD1 LEU 64 far 0 39 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 3224 from aliabs.peaks (4.56, 0.89, 26.03 ppm; 4.01 A increased from 3.78 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 97 + QD1 LEU 97 OK 100 100 100 100 3.7-3.9 3.7=100 HA MET 59 - QD1 LEU 97 far 0 100 0 - 4.3-5.5 HA PRO 98 - QD1 LEU 97 far 0 93 0 - 6.4-6.6 Violated in 0 structures by 0.00 A. Peak 3225 from aliabs.peaks (1.60, 0.89, 26.03 ppm; 3.14 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 97 + QD1 LEU 97 OK 100 100 100 100 2.1-2.3 3.2=96, 1.8/3226=72...(19) HB3 LEU 64 - QD1 LEU 97 far 0 76 0 - 3.5-5.9 HG LEU 108 - QD1 LEU 97 far 0 100 0 - 3.7-4.4 HD2 LYS 61 - QD1 LEU 97 far 0 98 0 - 8.1-10.8 HB2 LEU 66 - QD1 LEU 97 far 0 73 0 - 8.3-9.5 HD3 LYS 61 - QD1 LEU 97 far 0 97 0 - 8.4-10.9 Violated in 0 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 2.4-2.6 3.2=89, 1.8/3225=69...(18) QG2 THR 99 - QD1 LEU 97 far 0 100 0 - 6.1-7.6 QG2 THR 102 - QD1 LEU 97 far 0 100 0 - 7.6-9.2 HG2 LYS 61 - QD1 LEU 97 far 0 98 0 - 7.9-10.1 HG3 LYS 61 - QD1 LEU 97 far 0 100 0 - 8.1-10.0 HG12 ILE 58 - QD1 LEU 97 far 0 76 0 - 8.3-9.7 HG13 ILE 58 - QD1 LEU 97 far 0 89 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 3227 from aliabs.peaks (1.68, 0.89, 26.03 ppm; 2.92 A): 2 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 HB3 LEU 95 + QD1 LEU 97 OK 57 85 70 96 2.9-3.7 3220/2.1=30, 3.1/3228=19...(33) HB2 LEU 95 - QD1 LEU 97 far 0 87 0 - 3.8-4.6 HB2 PRO 57 - QD1 LEU 97 far 0 68 0 - 5.8-7.0 HB2 MET 68 - QD1 LEU 97 far 0 96 0 - 6.6-7.0 HD2 LYS 93 - QD1 LEU 97 far 0 76 0 - 6.7-9.0 HD3 LYS 93 - QD1 LEU 97 far 0 85 0 - 7.5-8.7 HG2 ARG 89 - QD1 LEU 97 far 0 87 0 - 8.2-9.8 HG LEU 26 - QD1 LEU 97 far 0 99 0 - 9.1-10.7 HB VAL 71 - QD1 LEU 97 far 0 87 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 3228 from aliabs.peaks (0.85, 0.89, 26.03 ppm; 2.50 A): 3 out of 3 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 73 81 100 90 1.7-2.0 9017/9116=20, 941=20...(27) QD1 LEU 64 + QD1 LEU 97 OK 21 89 65 36 2.2-3.6 3222=17, 10130/10407=9...(8) 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): 1 out of 3 assignments used, quality = 1.00: * HA LEU 97 + HD2 PRO 98 OK 100 100 100 100 2.1-2.5 3231=100, 3233/1.8=76...(16) HA PRO 98 - HD2 PRO 98 far 0 93 0 - 4.1-4.1 HA MET 59 - HD2 PRO 98 far 0 100 0 - 6.1-6.8 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 2.1-2.5 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 2.3-2.3 3233=100, 3230/1.8=78...(15) 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 0 100 0 - 7.0-8.2 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 2.3-2.3 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 3 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 2.1-2.5 3.8=100 HA MET 59 - HD2 PRO 98 far 0 85 0 - 6.1-6.8 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 1 assignment used, quality = 1.00: * HB2 PRO 98 + HD2 PRO 98 OK 100 100 100 100 4.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3236 from aliabs.peaks (1.95, 3.42, 50.11 ppm; 4.03 A increased from 3.79 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 98 + HD2 PRO 98 OK 100 100 100 100 3.9-3.9 3.0=100 HB2 LYS 61 - HD2 PRO 98 far 0 99 0 - 7.2-9.4 HB2 ARG 89 - HD2 PRO 98 far 0 87 0 - 9.7-12.2 Violated in 0 structures by 0.00 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 2.3-2.3 2.3=100 HG3 PRO 98 + HD2 PRO 98 OK 96 96 100 100 2.7-2.7 2.3=100 HB3 GLN 62 - HD2 PRO 98 far 0 90 0 - 6.2-8.0 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 2.7-2.7 2.3=100 HG2 PRO 98 + HD2 PRO 98 OK 96 96 100 100 2.3-2.3 2.3=100 HB3 GLN 62 - HD2 PRO 98 far 0 100 0 - 6.2-8.0 HB3 LYS 61 - HD2 PRO 98 far 0 65 0 - 7.0-8.8 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 4 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 2.3-2.3 3.8=100 HA MET 59 - HD3 PRO 98 far 0 85 0 - 7.0-8.2 HA ASP 13 - HD3 PRO 98 far 0 81 0 - 9.9-11.7 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 1 assignment used, quality = 1.00: * HB2 PRO 98 + HD3 PRO 98 OK 100 100 100 100 3.9-3.9 3.0=100 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 2 assignments used, quality = 1.00: * HB3 PRO 98 + HD3 PRO 98 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LYS 61 - HD3 PRO 98 far 0 99 0 - 7.5-9.3 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 3.0-3.0 2.3=100 HG3 PRO 98 + HD3 PRO 98 OK 96 96 100 100 2.3-2.3 2.3=100 HB3 GLN 62 - HD3 PRO 98 far 0 90 0 - 5.9-7.6 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 2.3-2.3 2.3=100 HG2 PRO 98 + HD3 PRO 98 OK 96 96 100 100 3.0-3.0 2.3=100 HB3 GLN 62 - HD3 PRO 98 far 0 100 0 - 5.9-7.6 HB3 LYS 61 - HD3 PRO 98 far 0 65 0 - 6.5-9.0 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 2.7-2.7 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 2 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 ARG 89 - HA PRO 98 far 0 87 0 - 8.6-11.2 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 3.9-3.9 3.8=100 HG3 PRO 98 + HA PRO 98 OK 96 96 100 100 4.0-4.0 3.8=100 HB3 GLN 62 - HA PRO 98 far 0 90 0 - 9.4-11.0 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 4.0-4.0 3.8=100 HG2 PRO 98 + HA PRO 98 OK 96 96 100 100 3.9-3.9 3.8=100 HB3 GLN 62 - HA PRO 98 far 0 100 0 - 9.4-11.0 HB3 LYS 61 - HA PRO 98 far 0 65 0 - 9.5-12.3 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 3 assignments used, quality = 1.00: * HA PRO 98 + HB2 PRO 98 OK 100 100 100 100 2.7-2.7 2.3=100 HA LEU 97 - HB2 PRO 98 far 0 93 0 - 5.5-5.6 HA MET 59 - HB2 PRO 98 far 0 85 0 - 9.0-9.8 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 3 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 - 9.1-11.2 HB2 ARG 89 - HB2 PRO 98 far 0 87 0 - 9.4-11.9 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 2.3-2.3 2.3=100 HG3 PRO 98 + HB2 PRO 98 OK 96 96 100 100 2.7-2.7 2.3=100 HB3 GLN 62 - HB2 PRO 98 far 0 90 0 - 9.5-11.2 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 2.7-2.7 2.3=100 HG2 PRO 98 + HB2 PRO 98 OK 96 96 100 100 2.3-2.3 2.3=100 HB3 LYS 61 - HB2 PRO 98 far 0 65 0 - 8.7-10.9 HB3 GLN 62 - HB2 PRO 98 far 0 100 0 - 9.5-11.2 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 4.0-4.0 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 3.9-3.9 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 7 assignments used, quality = 1.00: * HA PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HA LEU 97 - HB3 PRO 98 far 0 93 0 - 4.8-4.9 HA ASP 13 - HB3 MET 11 far 0 59 0 - 5.4-7.2 HA TYR 115 - HB3 PRO 52 far 0 67 0 - 8.7-9.4 HA HIS 14 - HB3 MET 11 far 0 40 0 - 8.9-10.7 HA MET 59 - HB3 PRO 98 far 0 85 0 - 9.3-10.3 HA GLU 28 - HB2 LYS 34 far 0 74 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 3267 from aliabs.peaks (2.35, 1.95, 32.00 ppm; 2.93 A): 2 out of 4 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 48 49 100 99 2.2-2.4 3.0=94, 16/3.0=26...(16) HB2 GLN 47 - HB3 PRO 52 far 7 74 10 - 3.1-3.9 HB3 GLN 47 - HB3 PRO 52 far 0 74 0 - 4.0-5.6 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 9 assignments used, quality = 1.00: * HG2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 3.0-3.0 2.3=100 HG3 PRO 98 + HB3 PRO 98 OK 96 96 100 100 2.3-2.3 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 41 45 100 91 4.1-4.2 2.8/6176=62, ~6178=26...(10) HB2 GLU 37 - HB2 LYS 34 far 0 56 0 - 4.3-6.5 HB3 GLU 37 - HB2 LYS 34 far 0 52 0 - 5.5-6.7 HB2 PRO 33 - HB2 LYS 34 far 0 72 0 - 7.0-7.2 HB3 GLN 62 - HB3 PRO 98 far 0 90 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 3270 from aliabs.peaks (2.06, 1.95, 32.00 ppm; 3.78 A): 4 out of 10 assignments used, quality = 1.00: * HG3 PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 98 + HB3 PRO 98 OK 96 96 100 100 3.0-3.0 2.3=100 HB2 PRO 52 + HB3 PRO 52 OK 80 80 100 100 1.8-1.8 1.8=100 HB3 LYS 34 + HB2 LYS 34 OK 43 43 100 100 1.8-1.8 1.8=100 HA ARG 35 - HB2 LYS 34 far 0 65 0 - 4.1-4.2 HB3 LYS 61 - HB3 MET 11 far 0 47 0 - 5.8-10.1 HB2 PRO 33 - HB2 LYS 34 far 0 58 0 - 7.0-7.2 HB3 LYS 61 - HB3 PRO 98 far 0 65 0 - 7.6-10.6 HB3 GLN 62 - HB3 PRO 98 far 0 100 0 - 8.6-10.4 HD2 ARG 49 - HB3 PRO 52 far 0 50 0 - 9.7-11.8 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 3.9-3.9 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 3.0-3.0 3.0=100 HA MET 46 - HB3 PRO 52 far 0 68 0 - 7.2-8.8 Violated in 0 structures by 0.00 A. Peak 3274 from aliabs.peaks (4.55, 2.04, 27.30 ppm; 3.96 A increased from 3.73 A): 3 out of 7 assignments used, quality = 1.00: * HA PRO 98 + HG2 PRO 98 OK 100 100 100 100 3.9-3.9 3.8=100 HA PRO 98 + HG3 PRO 98 OK 87 87 100 100 4.0-4.0 3.8=100 HA LEU 97 + HG2 PRO 98 OK 47 93 50 100 4.2-4.6 3234/2.3=75, 3233/2.3=67...(17) HA LEU 97 - HG3 PRO 98 far 0 76 0 - 4.3-4.5 HA MET 59 - HG2 PRO 98 far 0 85 0 - 6.7-7.6 HA MET 59 - HG3 PRO 98 far 0 68 0 - 7.1-8.4 HA ASP 13 - HG3 PRO 98 far 0 64 0 - 9.3-11.1 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 3 assignments used, quality = 1.00: * HB2 PRO 98 + HG2 PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.7-2.7 2.3=100 HG3 MET 11 - HG3 PRO 98 far 0 53 0 - 9.9-15.7 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 5 assignments used, quality = 1.00: * HB3 PRO 98 + HG2 PRO 98 OK 100 100 100 100 3.0-3.0 2.3=100 HB3 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-2.3 2.3=100 HB2 LYS 61 - HG3 PRO 98 far 0 85 0 - 6.7-8.7 HB2 LYS 61 - HG2 PRO 98 far 0 99 0 - 7.3-9.9 HB2 ARG 89 - HG2 PRO 98 far 0 87 0 - 9.5-12.3 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 2.3-2.3 2.3=100 HD2 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.7-2.7 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 3.0-3.0 2.3=100 HD3 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 3282 from aliabs.peaks (4.55, 2.06, 27.30 ppm; 4.04 A increased from 3.80 A): 4 out of 7 assignments used, quality = 1.00: * HA PRO 98 + HG3 PRO 98 OK 100 100 100 100 4.0-4.0 3.8=100 HA PRO 98 + HG2 PRO 98 OK 87 87 100 100 3.9-3.9 3.8=100 HA LEU 97 + HG3 PRO 98 OK 65 93 70 100 4.3-4.5 3234/2.3=77, 3233/2.3=69...(17) HA LEU 97 + HG2 PRO 98 OK 57 76 75 100 4.2-4.6 3234/2.3=77, 3233/2.3=69...(17) HA MET 59 - HG2 PRO 98 far 0 68 0 - 6.7-7.6 HA MET 59 - HG3 PRO 98 far 0 85 0 - 7.1-8.4 HA ASP 13 - HG3 PRO 98 far 0 81 0 - 9.3-11.1 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 3 assignments used, quality = 1.00: * HB2 PRO 98 + HG3 PRO 98 OK 100 100 100 100 2.7-2.7 2.3=100 HB2 PRO 98 + HG2 PRO 98 OK 87 87 100 100 2.3-2.3 2.3=100 HG3 MET 11 - HG3 PRO 98 far 0 68 0 - 9.9-15.7 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 5 assignments used, quality = 1.00: * HB3 PRO 98 + HG3 PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 PRO 98 + HG2 PRO 98 OK 87 87 100 100 3.0-3.0 2.3=100 HB2 LYS 61 - HG3 PRO 98 far 0 99 0 - 6.7-8.7 HB2 LYS 61 - HG2 PRO 98 far 0 85 0 - 7.3-9.9 HB2 ARG 89 - HG2 PRO 98 far 0 70 0 - 9.5-12.3 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 2.7-2.7 2.3=100 HD2 PRO 98 + HG2 PRO 98 OK 87 87 100 100 2.3-2.3 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 2.3-2.3 2.3=100 HD3 PRO 98 + HG2 PRO 98 OK 87 87 100 100 3.0-3.0 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 2 assignments used, quality = 0.96: * HB THR 99 + HA THR 99 OK 96 100 100 96 2.4-2.5 3296=90, 3295/3.0=25...(9) HB THR 92 - HA THR 99 far 0 89 0 - 3.0-4.4 Violated in 0 structures by 0.00 A. Peak 3293 from aliabs.peaks (1.27, 4.11, 62.82 ppm; 3.29 A increased from 2.63 A): 1 out of 4 assignments used, quality = 1.00: * QG2 THR 99 + HA THR 99 OK 100 100 100 100 3.2-3.2 3.2=100 QB ALA 104 - HA THR 99 poor 18 65 85 33 3.0-3.8 9197/10120=21...(3) HB3 LEU 97 - HA THR 99 far 5 100 5 - 3.6-5.2 QG2 THR 102 - HA THR 99 far 0 100 0 - 8.3-9.6 Violated in 0 structures by 0.00 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 2.4-2.5 3292=100, 3.0/3295=28...(9) 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 3 assignments used, quality = 1.00: * QG2 THR 99 + HB THR 99 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 97 - HB THR 99 far 0 100 0 - 4.1-6.5 QB ALA 104 - HB THR 99 far 0 65 0 - 4.8-5.8 Violated in 0 structures by 0.00 A. Peak 3301 from aliabs.peaks (4.11, 1.27, 21.65 ppm; 2.53 A): 0 out of 1 assignment used, quality = 0.00: ! HA THR 99 - QG2 THR 99 far 0 100 0 - 3.2-3.2 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 - 4.7-6.0 HA LEU 95 - QG2 THR 99 far 0 99 0 - 9.7-11.3 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; 3.13 A increased from 2.64 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 3.0=100 HA ALA 104 - HA SER 100 far 0 93 0 - 7.4-8.7 Violated in 0 structures by 0.00 A. Peak 3308 from aliabs.peaks (4.01, 4.30, 57.98 ppm; 2.68 A): 1 out of 2 assignments used, quality = 0.88: * HB3 SER 100 + HA SER 100 OK 88 100 100 88 2.2-2.8 3.0=71, 3315/2.9=27...(5) HB2 SER 103 - HA SER 100 far 0 100 0 - 9.8-11.1 Violated in 2 structures by 0.01 A. Peak 3311 from aliabs.peaks (4.30, 3.83, 62.85 ppm; 3.15 A increased from 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 3.0=100 HA ARG 89 - HB2 SER 100 far 0 100 0 - 8.9-10.4 Violated in 0 structures by 0.00 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 2.2-2.8 3.0=100 HA ARG 140 - HB2 SER 138 far 0 73 0 - 7.7-8.1 HA ARG 140 - HB3 SER 138 far 0 77 0 - 7.9-8.5 HA ARG 89 - HB3 SER 100 far 0 100 0 - 8.2-10.3 HA ARG 140 - HB2 SER 103 far 0 73 0 - 8.4-11.6 HA SER 100 - HB2 SER 103 far 0 76 0 - 9.8-11.1 HA LEU 95 - HA VAL 63 far 0 52 0 - 9.9-10.6 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 - 4.9-5.6 HA GLN 133 - HB3 SER 138 far 0 75 0 - 7.7-8.2 HA LEU 66 - HA VAL 63 far 0 90 0 - 8.9-9.3 HA ALA 104 - HB3 SER 100 far 0 93 0 - 9.1-10.4 HA GLN 133 - HB2 SER 138 far 0 72 0 - 9.2-9.7 HA THR 110 - HB2 SER 103 far 0 65 0 - 9.3-10.5 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): 1 out of 7 assignments used, quality = 1.00: * HB ILE 101 + HA ILE 101 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LYS 48 - HA PHE 45 far 9 57 15 - 3.6-5.3 HB2 MET 59 - HA ILE 101 far 0 99 0 - 6.0-9.1 HB2 PRO 118 - HA PHE 45 far 0 65 0 - 7.4-8.4 HB3 LYS 48 - HA PHE 43 far 0 39 0 - 8.5-9.4 HB2 PRO 118 - HA PHE 43 far 0 45 0 - 9.0-10.7 HB2 GLN 62 - HA ILE 101 far 0 99 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 3323 from aliabs.peaks (0.89, 4.21, 60.96 ppm; 3.08 A): 1 out of 7 assignments used, quality = 1.00: * QG2 ILE 101 + HA ILE 101 OK 100 100 100 100 2.3-2.6 3337=100, 3340/3324=48...(36) QD1 ILE 101 - HA ILE 101 far 0 100 0 - 3.5-3.8 HB3 LEU 42 - HA PHE 43 far 0 51 0 - 4.3-4.7 QD1 LEU 97 - HA ILE 101 far 0 100 0 - 6.4-7.2 HB3 LEU 42 - HA PHE 45 far 0 73 0 - 7.6-8.0 QG2 ILE 56 - HA PHE 43 far 0 76 0 - 8.4-9.5 QD1 LEU 64 - HA ILE 101 far 0 73 0 - 9.8-11.1 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 2.6-3.4 3345=94, 3340/3337=68...(26) QG2 THR 107 - HA ILE 101 far 0 90 0 - 7.2-7.8 HG3 LYS 61 - HA ILE 101 far 0 57 0 - 7.3-11.4 HD3 LYS 123 - HA PHE 45 far 0 98 0 - 7.7-9.4 HG2 LYS 61 - HA ILE 101 far 0 76 0 - 7.8-10.0 Violated in 3 structures by 0.01 A. Peak 3325 from aliabs.peaks (1.49, 4.21, 60.96 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 101 + HA ILE 101 OK 100 100 100 100 2.3-2.6 3353=100, 1.8/3324=78...(27) HB3 LEU 66 - HA PHE 43 far 0 45 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 3326 from aliabs.peaks (0.89, 4.21, 60.96 ppm; 3.13 A): 1 out of 7 assignments used, quality = 1.00: QG2 ILE 101 + HA ILE 101 OK 100 100 100 100 2.3-2.6 3337=100, 3340/3324=49...(36) ! QD1 ILE 101 - HA ILE 101 far 0 100 0 - 3.5-3.8 HB3 LEU 42 - HA PHE 43 far 0 47 0 - 4.3-4.7 QD1 LEU 97 - HA ILE 101 far 0 100 0 - 6.4-7.2 HB3 LEU 42 - HA PHE 45 far 0 68 0 - 7.6-8.0 QG2 ILE 56 - HA PHE 43 far 0 76 0 - 8.4-9.5 QD1 LEU 64 - HA ILE 101 far 0 68 0 - 9.8-11.1 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 3.0-3.0 3.0=100 HA THR 102 - HB ILE 101 far 0 100 0 - 5.3-5.6 HB THR 102 - HB ILE 101 far 0 83 0 - 5.6-6.5 HA LYS 93 - HB ILE 101 far 0 97 0 - 8.9-10.2 HA TRP 88 - HB ILE 101 far 0 68 0 - 9.6-10.2 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 2.1-2.3 3362=83, 3361/3.0=25...(38) QD1 LEU 97 - HB ILE 101 far 0 100 0 - 4.4-5.4 QD1 LEU 64 - HB ILE 101 far 0 73 0 - 7.7-9.2 HB2 LEU 64 - HB ILE 101 far 0 65 0 - 8.7-9.4 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 2.8-3.0 3.0=100 QG2 THR 107 - HB ILE 101 far 0 90 0 - 5.5-6.5 HG3 LYS 61 - HB ILE 101 far 0 57 0 - 9.0-12.4 HG2 LYS 61 - HB ILE 101 far 0 76 0 - 9.1-11.2 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 2.6-2.9 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): 2 out of 5 assignments used, quality = 1.00: * QD1 ILE 101 + HB ILE 101 OK 100 100 100 100 2.1-2.3 3362=100, 3361/3.0=35...(39) QG2 ILE 101 + HB ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 97 - HB ILE 101 far 0 100 0 - 4.4-5.4 QD1 LEU 64 - HB ILE 101 far 0 68 0 - 7.7-9.2 HB2 LEU 64 - HB ILE 101 far 0 71 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 3337 from aliabs.peaks (4.21, 0.89, 17.24 ppm; 2.56 A): 1 out of 9 assignments used, quality = 0.99: * HA ILE 101 + QG2 ILE 101 OK 99 100 100 99 2.3-2.6 3323=58, 3324/3340=32...(38) HB THR 102 - QG2 ILE 101 far 0 83 0 - 3.1-4.3 HA THR 102 - QG2 ILE 101 far 0 100 0 - 3.8-4.3 HA ALA 134 - QG2 ILE 136 far 0 69 0 - 6.0-6.2 HA ARG 141 - QG2 ILE 136 far 0 42 0 - 7.2-7.6 HA PHE 67 - QG2 ILE 56 far 0 97 0 - 8.1-9.2 HA PHE 43 - QG2 ILE 56 far 0 91 0 - 8.4-9.5 HA TRP 88 - QG2 ILE 101 far 0 68 0 - 8.8-10.0 HA LYS 93 - QG2 ILE 101 far 0 97 0 - 9.1-10.2 Violated in 3 structures by 0.00 A. Peak 3338 from aliabs.peaks (1.90, 0.89, 17.24 ppm; 2.50 A): 1 out of 17 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 0 99 0 - 2.9-5.9 HB2 ARG 140 - QG2 ILE 136 far 0 45 0 - 3.4-4.3 HB3 ARG 140 - QG2 ILE 136 far 0 62 0 - 4.3-4.9 HB3 GLN 111 - QG2 ILE 56 far 0 99 0 - 5.1-6.0 HB2 MET 59 - QG2 ILE 56 far 0 98 0 - 5.6-8.3 HG13 ILE 83 - QG2 ILE 136 far 0 42 0 - 6.4-6.8 HB3 ARG 141 - QG2 ILE 136 far 0 57 0 - 6.8-7.3 HB2 GLN 62 - QG2 ILE 101 far 0 99 0 - 7.3-9.2 HB3 LEU 69 - QG2 ILE 56 far 0 100 0 - 7.5-8.5 HB2 GLN 62 - QG2 ILE 56 far 0 99 0 - 7.9-8.7 HB3 GLN 111 - QG2 ILE 101 far 0 99 0 - 8.4-9.5 HB2 ARG 89 - QG2 ILE 101 far 0 60 0 - 8.6-10.7 HB3 ARG 89 - QG2 ILE 101 far 0 100 0 - 8.6-9.8 HB3 LYS 24 - QG2 ILE 56 far 0 99 0 - 8.7-10.4 QE MET 68 - QG2 ILE 56 far 0 96 0 - 9.5-10.1 HB3 LYS 93 - QG2 ILE 101 far 0 95 0 - 9.8-10.9 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): 1 out of 10 assignments used, quality = 1.00: * HG12 ILE 101 + QG2 ILE 101 OK 100 100 100 100 2.0-2.3 3.2=68, 3324/3337=42...(35) HG12 ILE 58 - QG2 ILE 56 far 0 98 0 - 3.6-5.1 QG2 THR 107 - QG2 ILE 101 far 0 90 0 - 3.8-4.3 HG13 ILE 58 - QG2 ILE 56 far 0 91 0 - 4.6-6.3 QG2 THR 107 - QG2 ILE 56 far 0 90 0 - 6.3-6.9 HG2 LYS 61 - QG2 ILE 101 far 0 76 0 - 6.5-8.8 HG3 LYS 61 - QG2 ILE 101 far 0 57 0 - 6.6-9.9 QG2 THR 107 - QG2 ILE 136 far 0 57 0 - 8.6-9.6 HG12 ILE 58 - QG2 ILE 101 far 0 98 0 - 9.2-10.1 HG13 ILE 58 - QG2 ILE 101 far 0 92 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 3341 from aliabs.peaks (1.49, 0.89, 17.24 ppm; 3.14 A increased from 2.79 A): 2 out of 9 assignments used, quality = 1.00: * HG13 ILE 101 + QG2 ILE 101 OK 100 100 100 100 2.8-3.2 3.2=96, 1.8/3340=78...(31) HG3 PRO 57 + QG2 ILE 56 OK 60 65 100 93 3.0-3.2 1.8/11020=44...(17) HB3 LEU 66 - QG2 ILE 56 far 0 67 0 - 5.3-6.5 QB ALA 134 - QG2 ILE 136 far 0 65 0 - 6.3-6.5 HG3 LYS 86 - QG2 ILE 136 far 0 34 0 - 7.9-10.3 HG3 PRO 57 - QG2 ILE 101 far 0 65 0 - 8.2-9.2 HB3 LEU 29 - QG2 ILE 56 far 0 98 0 - 8.2-8.7 HD3 LYS 114 - QG2 ILE 136 far 0 69 0 - 8.3-10.5 HD3 LYS 114 - QG2 ILE 56 far 0 100 0 - 8.3-10.6 Violated in 0 structures by 0.00 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 5 assignments used, quality = 1.00: * HA ILE 101 + HG12 ILE 101 OK 100 100 100 100 2.6-3.4 3324=100, 3337/3340=70...(26) HB THR 102 - HG12 ILE 101 far 0 83 0 - 5.8-6.8 HA THR 102 - HG12 ILE 101 far 0 100 0 - 6.4-7.2 HA PHE 45 - HD3 LYS 123 far 0 96 0 - 7.7-9.4 HA LYS 93 - HG12 ILE 101 far 0 97 0 - 9.9-10.3 Violated in 2 structures by 0.00 A. Peak 3346 from aliabs.peaks (1.90, 1.23, 27.13 ppm; 3.38 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 101 + HG12 ILE 101 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 MET 59 - HG12 ILE 101 far 5 99 5 - 3.0-6.4 HB2 GLN 62 - HG12 ILE 101 far 0 99 0 - 6.6-8.8 HB2 PRO 118 - HD3 LYS 123 far 0 62 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 3347 from aliabs.peaks (0.89, 1.23, 27.13 ppm; 3.07 A): 2 out of 6 assignments used, quality = 1.00: * QG2 ILE 101 + HG12 ILE 101 OK 100 100 100 100 2.0-2.3 3340=100, 3337/3324=51...(33) QD1 ILE 101 + HG12 ILE 101 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 97 - HG12 ILE 101 far 0 100 0 - 4.3-5.3 HB2 LEU 64 - HG12 ILE 101 far 0 65 0 - 7.5-8.6 QD1 LEU 64 - HG12 ILE 101 far 0 73 0 - 7.5-9.0 HB3 LEU 42 - HD3 LYS 123 far 0 70 0 - 8.6-10.5 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 far 0 72 0 - 3.9-4.1 HG3 PRO 57 - HG12 ILE 101 far 0 65 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 3350 from aliabs.peaks (0.89, 1.23, 27.13 ppm; 3.15 A): 2 out of 6 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 2.0-2.3 3340=100, 3337/3324=53...(33) QD1 LEU 97 - HG12 ILE 101 far 0 100 0 - 4.3-5.3 HB2 LEU 64 - HG12 ILE 101 far 0 71 0 - 7.5-8.6 QD1 LEU 64 - HG12 ILE 101 far 0 68 0 - 7.5-9.0 HB3 LEU 42 - HD3 LYS 123 far 0 65 0 - 8.6-10.5 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 2.3-2.6 3325=93, 3324/1.8=75...(27) HA THR 102 - HG13 ILE 101 far 0 100 0 - 6.5-6.7 HB THR 102 - HG13 ILE 101 far 0 83 0 - 6.6-7.1 HA LYS 93 - HG13 ILE 101 far 0 97 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 3354 from aliabs.peaks (1.90, 1.49, 27.13 ppm; 3.18 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 101 + HG13 ILE 101 OK 100 100 100 100 2.6-2.9 3.0=100 HB2 MET 59 - HG13 ILE 101 far 0 99 0 - 4.6-7.5 HB2 GLN 62 - HG13 ILE 101 far 0 99 0 - 7.0-9.2 HB3 ARG 89 - HG13 ILE 101 far 0 100 0 - 9.7-10.9 HB2 ARG 89 - HG13 ILE 101 far 0 60 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 3355 from aliabs.peaks (0.89, 1.49, 27.13 ppm; 3.02 A): 2 out of 5 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 2.8-3.2 3.2=85, 3340/1.8=74...(30) QD1 LEU 97 - HG13 ILE 101 far 0 100 0 - 4.8-5.7 QD1 LEU 64 - HG13 ILE 101 far 0 73 0 - 8.3-9.6 HB2 LEU 64 - HG13 ILE 101 far 0 65 0 - 8.9-9.9 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 4 assignments used, quality = 1.00: * HG12 ILE 101 + HG13 ILE 101 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 61 - HG13 ILE 101 far 0 57 0 - 6.7-10.1 QG2 THR 107 - HG13 ILE 101 far 0 90 0 - 6.7-7.6 HG2 LYS 61 - HG13 ILE 101 far 0 76 0 - 6.9-9.1 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): 2 out of 5 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 2.8-3.2 3.2=87, 3340/1.8=75...(30) QD1 LEU 97 - HG13 ILE 101 far 0 100 0 - 4.8-5.7 QD1 LEU 64 - HG13 ILE 101 far 0 68 0 - 8.3-9.6 HB2 LEU 64 - HG13 ILE 101 far 0 71 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 3361 from aliabs.peaks (4.21, 0.89, 13.44 ppm; 3.82 A increased from 3.22 A): 1 out of 5 assignments used, quality = 1.00: * HA ILE 101 + QD1 ILE 101 OK 100 100 100 100 3.5-3.8 3324/2.1=81, 4.1=79...(34) HA LYS 93 - QD1 ILE 101 far 0 97 0 - 6.3-6.7 HB THR 102 - QD1 ILE 101 far 0 83 0 - 6.3-7.1 HA THR 102 - QD1 ILE 101 far 0 100 0 - 6.5-6.7 HA TRP 88 - QD1 ILE 101 far 0 68 0 - 8.1-8.9 Violated in 2 structures by 0.00 A. Peak 3362 from aliabs.peaks (1.90, 0.89, 13.44 ppm; 2.97 A): 1 out of 8 assignments used, quality = 1.00: * HB ILE 101 + QD1 ILE 101 OK 100 100 100 100 2.1-2.3 3.2=78, 3.0/3361=34...(40) HB2 MET 59 - QD1 ILE 101 far 10 99 10 - 2.6-4.8 HB2 GLN 62 - QD1 ILE 101 far 0 99 0 - 4.8-7.3 HB3 ARG 89 - QD1 ILE 101 far 0 100 0 - 7.3-8.3 HB2 ARG 89 - QD1 ILE 101 far 0 60 0 - 7.3-9.2 HB3 LYS 93 - QD1 ILE 101 far 0 95 0 - 7.5-7.7 HB3 GLN 111 - QD1 ILE 101 far 0 99 0 - 8.6-9.7 QE MET 68 - QD1 ILE 101 far 0 97 0 - 9.5-9.8 Violated in 0 structures by 0.00 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 0 90 0 - 4.8-5.2 HG3 LYS 61 - QD1 ILE 101 far 0 57 0 - 6.2-8.3 HG2 LYS 61 - QD1 ILE 101 far 0 76 0 - 6.3-8.2 HG12 ILE 58 - QD1 ILE 101 far 0 98 0 - 9.0-10.3 HG13 ILE 58 - QD1 ILE 101 far 0 92 0 - 9.3-10.5 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 - 8.0-9.0 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 3 assignments used, quality = 0.73: * QG2 THR 102 + HA THR 102 OK 73 100 90 81 2.2-3.2 3.2=70, 9191/9189=17...(5) QB ALA 104 - HA THR 102 far 0 68 0 - 4.6-5.4 QG2 THR 99 - HA THR 102 far 0 100 0 - 8.0-8.9 Violated in 2 structures by 0.04 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 - 5.6-6.1 HG3 LYS 61 - HB THR 102 far 0 99 0 - 9.1-13.7 QG2 THR 99 - HB THR 102 far 0 100 0 - 9.4-10.6 HG2 LYS 61 - HB THR 102 far 0 93 0 - 9.7-12.7 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 2.2-3.2 3.2=100 HA ILE 101 + QG2 THR 102 OK 100 100 100 100 4.0-5.5 3337/9191=97, ~9190=65...(7) 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 2.2-3.2 3.2=100 HA ILE 101 - QG2 THR 102 far 8 83 10 - 4.0-5.5 HB THR 92 - QG2 THR 102 far 0 87 0 - 9.8-11.4 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 2.3-2.6 3.0=100 HB THR 107 - HA SER 103 far 0 90 0 - 5.4-6.1 HA GLU 37 - HA ASP 41 far 0 71 0 - 5.6-6.4 HB3 SER 100 - HA SER 103 far 0 100 0 - 9.6-11.0 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 3 assignments used, quality = 1.00: * HB3 SER 103 + HA SER 103 OK 100 100 100 100 2.3-3.0 3.0=100 HA PHE 106 - HA SER 103 far 0 99 0 - 5.7-6.0 HA3 GLY 143 - HA SER 103 far 0 100 0 - 7.6-15.2 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 2.3-2.6 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 - 6.3-6.5 HA SER 103 - HB3 SER 100 far 0 76 0 - 9.6-11.0 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 - 4.9-5.3 HA3 GLY 143 - HB2 SER 103 far 0 100 0 - 7.0-15.9 HA ALA 60 - HB3 SER 100 far 0 75 0 - 8.1-9.7 HA LYS 86 - HB2 SER 138 far 0 39 0 - 8.3-9.5 HA ALA 60 - HA VAL 63 far 0 66 0 - 8.5-8.8 HA3 GLY 143 - HB2 SER 138 far 0 48 0 - 8.7-11.5 HA LYS 86 - HB3 SER 138 far 0 42 0 - 9.0-9.9 HA LEU 29 - HA VAL 63 far 0 54 0 - 9.7-10.4 HA3 GLY 143 - HB3 SER 138 far 0 50 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 3394 from aliabs.peaks (4.47, 3.96, 62.40 ppm; 3.15 A increased from 2.80 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 103 + HB3 SER 103 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 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 - 4.3-6.5 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 - 4.9-6.9 QG2 THR 99 - HA ALA 104 far 0 65 0 - 7.8-8.5 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 2.5-2.7 3453=100, 9203/2.1=57...(13) HA LEU 69 - HA MET 68 far 0 49 0 - 4.8-4.9 HB2 SER 103 - HA ALA 104 far 0 90 0 - 4.9-5.6 HB3 SER 100 - HA ALA 104 far 0 90 0 - 9.1-10.4 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 - 5.9-6.4 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): 1 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 far 0 71 0 - 3.8-4.3 Violated in 0 structures by 0.00 A. Peak 3413 from aliabs.peaks (0.93, 3.10, 54.99 ppm; 5.53 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 108 + HA ALA 105 OK 100 100 100 100 4.5-4.8 1.8/3414=97...(14) QG2 ILE 91 - HA ALA 105 far 0 89 0 - 6.2-6.6 HB2 LEU 64 - HA ALA 105 far 0 97 0 - 9.7-10.5 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 3.0-3.3 10398=76, 3.2/9219=74...(14) QG2 THR 107 - HA ALA 105 far 0 76 0 - 6.1-6.2 QD1 LEU 69 - HA ALA 105 far 0 96 0 - 6.3-6.6 HB2 LEU 72 - HA ALA 105 far 0 97 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 3416 from aliabs.peaks (3.10, 1.13, 17.85 ppm; 2.60 A): 1 out of 4 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 - 4.7-5.0 HD2 ARG 109 - QB ALA 105 far 0 99 0 - 7.9-8.4 HA VAL 80 - QB ALA 105 far 0 65 0 - 9.2-10.1 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 2.5-2.6 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 3 assignments used, quality = 1.00: * HB3 PHE 106 + HA PHE 106 OK 100 100 100 100 3.0-3.0 3.0=100 HA ALA 105 - HA PHE 106 far 0 87 0 - 4.7-4.8 HD2 ARG 109 - HA PHE 106 far 0 97 0 - 6.3-6.8 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 2.2-3.1 3.7=100 HZ PHE 106 - HA PHE 106 far 0 100 0 - 5.7-6.0 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 3.2-4.7 1.8/3539=94...(11) HG2 LYS 86 - HA PHE 106 far 0 100 0 - 8.5-10.8 HB VAL 82 - HA PHE 106 far 0 100 0 - 9.0-9.7 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 3.3-3.8 3539=100, 1.8/3428=77...(12) HD2 LYS 86 - HA PHE 106 far 0 81 0 - 7.8-9.8 HG3 ARG 140 - HA PHE 106 far 0 87 0 - 8.2-11.4 HG3 ARG 89 - HA PHE 106 far 0 100 0 - 9.4-13.6 HB3 ARG 144 - HA PHE 106 far 0 99 0 - 9.5-18.3 Violated in 0 structures by 0.00 A. Peak 3431 from aliabs.peaks (3.95, 2.95, 38.76 ppm; 3.59 A): 1 out of 7 assignments used, quality = 1.00: * HA PHE 106 + HB2 PHE 106 OK 100 100 100 100 2.5-2.6 3.0=100 HB3 SER 103 - HB2 PHE 106 far 10 99 10 - 3.8-4.7 HA3 GLY 143 - HB2 PHE 106 far 0 99 0 - 5.3-13.6 HA LEU 29 - HB3 PHE 67 far 0 73 0 - 5.6-6.7 HA LEU 29 - HB3 TYR 27 far 0 63 0 - 7.5-7.8 HA LYS 86 - HB2 PHE 106 far 0 99 0 - 8.5-9.4 HA3 GLY 94 - HB3 PHE 67 far 0 77 0 - 8.8-9.5 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 4 assignments used, quality = 1.00: * HB3 PHE 106 + HB2 PHE 106 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 105 - HB2 PHE 106 far 0 87 0 - 5.6-5.8 HB2 TYR 70 - HB3 PHE 67 far 0 47 0 - 5.9-8.3 HD2 ARG 109 - HB2 PHE 106 far 0 97 0 - 8.7-9.3 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 2.3-2.7 2.5=100 H MET 68 + HB3 PHE 67 OK 38 41 100 91 2.3-2.4 4.4=59, 3.6/6655=50...(7) 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 3.0-3.0 3.0=100 HB3 SER 103 + HB3 PHE 106 OK 88 99 90 99 3.1-4.2 10145=59, 1.8/10147=50...(13) HA3 GLY 143 - HB3 PHE 106 far 0 99 0 - 6.7-15.0 HA LYS 86 - HB3 PHE 106 far 0 99 0 - 9.9-10.7 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): 1 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 far 0 90 0 - 4.5-5.8 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 2.3-2.5 3.2=100 HB3 LEU 108 - HA THR 107 far 0 76 0 - 5.7-5.9 HG12 ILE 101 - HA THR 107 far 0 90 0 - 8.7-10.0 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 2 assignments used, quality = 1.00: * HB THR 110 + HA THR 107 OK 100 100 100 100 3.2-4.0 3593=100, 2.1/10240=56...(6) HA ARG 145 - HA THR 107 far 0 85 0 - 9.9-24.7 Violated in 0 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 2.5-2.7 3403=100, 2.1/9203=51...(13) HA THR 110 - HB THR 107 far 0 60 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 3455 from aliabs.peaks (3.71, 4.03, 68.28 ppm; 3.85 A): 1 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 far 0 76 0 - 4.2-4.4 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 HB3 LEU 108 - HB THR 107 far 0 76 0 - 5.0-5.1 HG12 ILE 101 - HB THR 107 far 0 90 0 - 5.8-7.1 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 2.3-2.5 3.2=100 HA LEU 108 + QG2 THR 107 OK 70 76 100 93 3.0-3.4 2.8/7270=35, 3.7/9252=31...(14) HA ILE 91 - QG2 THR 107 far 0 100 0 - 10.0-10.7 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 - 5.1-6.4 HA VAL 63 - QG2 THR 107 far 0 99 0 - 7.2-8.0 HA LEU 69 - QG2 THR 107 far 0 83 0 - 8.6-9.3 HA LYS 114 - QG2 THR 107 far 0 63 0 - 9.0-9.5 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 4 assignments used, quality = 1.00: * HB2 LEU 108 + HA LEU 108 OK 100 100 100 100 2.4-2.5 3.0=100 QG2 ILE 91 - HA LEU 108 far 0 89 0 - 5.4-5.7 HB2 LEU 64 - HA LEU 108 far 0 97 0 - 5.5-5.9 QG2 VAL 63 - HA LEU 108 far 0 68 0 - 9.0-9.4 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 3.0-3.0 3.0=100 QD1 LEU 69 + HA LEU 108 OK 95 96 100 99 3.7-4.2 3504/3502=85...(13) QG2 THR 107 + HA LEU 108 OK 75 76 100 99 3.0-3.4 7270/2.8=45...(14) HB2 LEU 72 - HA LEU 108 far 0 97 0 - 9.9-10.4 QD1 LEU 26 - HA LEU 108 far 0 100 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 3468 from aliabs.peaks (1.61, 3.73, 57.74 ppm; 5.26 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 108 + HA LEU 108 OK 100 100 100 100 2.8-3.0 3.7=100 HB3 LEU 64 - HA LEU 108 far 0 81 0 - 6.3-6.7 HG3 ARG 109 - HA LEU 108 far 0 60 0 - 7.3-7.9 HB2 LEU 97 - HA LEU 108 far 0 100 0 - 8.0-8.9 HB2 LEU 79 - HA LEU 108 far 0 96 0 - 9.0-9.6 HB2 LEU 66 - HA LEU 108 far 0 68 0 - 9.9-10.4 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 4 assignments used, quality = 1.00: * QD2 LEU 108 + HA LEU 108 OK 100 100 100 100 2.3-2.5 3502=100, 3503/3.0=82...(18) QD1 LEU 108 + HA LEU 108 OK 99 99 100 100 3.9-4.0 3.8=100 QG2 VAL 73 - HA LEU 108 far 0 93 0 - 5.7-6.0 QD1 ILE 136 - HA LEU 108 far 0 89 0 - 9.4-10.4 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 5 assignments used, quality = 1.00: * QD1 LEU 108 + HA LEU 108 OK 100 100 100 100 3.9-4.0 3.8=100 QD2 LEU 108 + HA LEU 108 OK 99 99 100 100 2.3-2.5 3502=99, 3503/3.0=81...(18) QG2 VAL 73 - HA LEU 108 far 0 99 0 - 5.7-6.0 QD1 ILE 136 - HA LEU 108 far 0 97 0 - 9.4-10.4 QD2 LEU 72 - HA LEU 108 far 0 68 0 - 9.9-10.4 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 2.7-3.1 1.8/3474=97...(10) QE MET 59 + HA LEU 108 OK 93 93 100 100 3.0-3.8 10170/3502=82...(10) QE MET 113 - HA LEU 108 far 0 97 0 - 7.6-8.1 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 4.3-4.7 3.0/10220=97...(11) HB3 LEU 69 + HA LEU 108 OK 99 99 100 100 6.5-7.0 3.2/10224=99...(11) HB2 MET 59 + HA LEU 108 OK 48 93 75 69 6.7-7.4 4.2/10403=55...(4) HB ILE 101 - HA LEU 108 far 0 99 0 - 8.2-9.2 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 2.4-2.5 3.0=100 HA THR 107 - HB2 LEU 108 far 0 76 0 - 6.6-6.6 HA ILE 91 - HB2 LEU 108 far 0 78 0 - 6.8-7.2 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 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 94 96 100 98 2.9-3.3 3504/3503=75, ~8477=29...(16) QG2 THR 107 - HB2 LEU 108 far 0 76 0 - 4.9-5.3 HB2 LEU 72 - HB2 LEU 108 far 0 97 0 - 7.8-8.2 HG2 LYS 76 - HB2 LEU 108 far 0 68 0 - 9.5-10.5 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 6 assignments used, quality = 1.00: * HG LEU 108 + HB2 LEU 108 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 ARG 109 - HB2 LEU 108 far 0 60 0 - 7.3-7.5 HB3 LEU 64 - HB2 LEU 108 far 0 81 0 - 7.7-8.2 HB2 LEU 79 - HB2 LEU 108 far 0 96 0 - 8.0-8.5 HB2 LEU 97 - HB2 LEU 108 far 0 100 0 - 8.1-8.8 HB2 LEU 87 - HB2 LEU 108 far 0 95 0 - 8.6-11.6 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 2.1-2.3 3.2=100 QD1 LEU 108 + HB2 LEU 108 OK 99 99 100 100 2.6-2.7 3.2=100 QG2 VAL 73 + HB2 LEU 108 OK 52 93 100 55 4.1-4.4 8555/10547=33...(3) QD1 LEU 72 - HB2 LEU 108 far 0 97 0 - 8.9-9.2 QD1 ILE 136 - HB2 LEU 108 far 0 89 0 - 9.2-10.0 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 2.6-2.7 3.2=100 QD2 LEU 108 + HB2 LEU 108 OK 99 99 100 100 2.1-2.3 3.2=100 QG2 VAL 73 + HB2 LEU 108 OK 58 99 100 59 4.1-4.4 8555/10547=36...(3) QD2 LEU 72 - HB2 LEU 108 far 0 68 0 - 8.5-8.9 QD1 LEU 72 - HB2 LEU 108 far 0 100 0 - 8.9-9.2 QD1 ILE 136 - HB2 LEU 108 far 0 97 0 - 9.2-10.0 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 3.0-3.0 3.0=100 HA THR 107 + HB3 LEU 108 OK 76 76 100 100 5.7-5.9 ~9252=61, ~9246=61...(18) HA ILE 91 - HB3 LEU 108 far 0 78 0 - 7.7-8.1 HA ILE 136 - HB3 LEU 108 far 0 65 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 3487 from aliabs.peaks (0.93, 1.19, 41.53 ppm; 4.01 A): 1 out of 3 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 far 0 89 0 - 4.6-5.1 HB2 LEU 64 - HB3 LEU 108 far 0 97 0 - 7.8-8.3 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 6 assignments used, quality = 1.00: * HG LEU 108 + HB3 LEU 108 OK 100 100 100 100 2.6-2.7 3.0=100 HG3 ARG 109 - HB3 LEU 108 far 0 60 0 - 6.3-6.5 HB2 LEU 87 - HB3 LEU 108 far 0 95 0 - 8.3-10.9 HB2 LEU 97 - HB3 LEU 108 far 0 100 0 - 8.5-9.1 HB2 LEU 79 - HB3 LEU 108 far 0 96 0 - 8.5-9.2 HB3 LEU 64 - HB3 LEU 108 far 0 81 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 3490 from aliabs.peaks (0.76, 1.19, 41.53 ppm; 4.24 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 108 + HB3 LEU 108 OK 100 100 100 100 3.1-3.2 3.2=100 QD1 LEU 108 + HB3 LEU 108 OK 99 99 100 100 2.0-2.0 3.2=100 QG2 VAL 73 - HB3 LEU 108 far 0 93 0 - 5.0-5.3 QD1 ILE 136 - HB3 LEU 108 far 0 89 0 - 8.6-9.5 QD1 LEU 72 - HB3 LEU 108 far 0 97 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 3491 from aliabs.peaks (0.76, 1.19, 41.53 ppm; 4.24 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 108 + HB3 LEU 108 OK 100 100 100 100 2.0-2.0 3.2=100 QD2 LEU 108 + HB3 LEU 108 OK 99 99 100 100 3.1-3.2 3.2=100 QG2 VAL 73 - HB3 LEU 108 far 0 99 0 - 5.0-5.3 QD1 ILE 136 - HB3 LEU 108 far 0 97 0 - 8.6-9.5 QD1 LEU 72 - HB3 LEU 108 far 0 100 0 - 9.6-10.0 QD2 LEU 72 - HB3 LEU 108 far 0 68 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 3494 from aliabs.peaks (3.73, 1.61, 26.57 ppm; 4.58 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 108 + HG LEU 108 OK 100 100 100 100 2.8-3.0 3.7=100 HA THR 107 - HG LEU 108 far 0 76 0 - 5.3-5.5 HA ILE 91 - HG LEU 108 far 0 78 0 - 8.1-8.4 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 5 assignments used, quality = 1.00: * HB2 LEU 108 + HG LEU 108 OK 100 100 100 100 3.0-3.0 3.0=100 QG2 ILE 91 - HG LEU 108 far 0 89 0 - 5.4-5.7 HB2 LEU 64 - HG LEU 108 far 0 97 0 - 5.9-6.6 QG1 VAL 53 - HG3 ARG 49 far 0 89 0 - 9.4-11.0 QG2 VAL 63 - HG LEU 108 far 0 68 0 - 9.6-10.3 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 4 assignments used, quality = 1.00: * HB3 LEU 108 + HG LEU 108 OK 100 100 100 100 2.6-2.7 3.0=100 QG2 THR 107 + HG LEU 108 OK 75 76 100 99 3.4-3.9 9252=61, 9246/2.1=48...(13) QD1 LEU 69 + HG LEU 108 OK 43 96 45 100 4.2-4.6 3504/2.1=95, ~8477=57...(11) HB2 LEU 72 - HG LEU 108 far 0 97 0 - 9.7-10.1 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 3 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 - 6.4-6.7 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 4 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 - 6.4-6.7 QD2 LEU 72 - HG LEU 108 far 0 68 0 - 9.8-10.2 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 7 assignments used, quality = 0.99: * HA LEU 108 + QD2 LEU 108 OK 99 100 100 99 2.3-2.5 3469=73, 3.0/3503=55...(18) HA ILE 91 - QG2 VAL 73 far 0 56 0 - 4.2-4.6 HA ILE 91 - QD2 LEU 108 far 0 78 0 - 5.0-5.6 HA LEU 108 - QG2 VAL 73 far 0 81 0 - 5.7-6.0 HA THR 107 - QD2 LEU 108 far 0 76 0 - 5.9-6.1 HB THR 74 - QG2 VAL 73 far 0 60 0 - 6.8-6.8 HA THR 107 - QG2 VAL 73 far 0 54 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 3503 from aliabs.peaks (0.93, 0.76, 23.80 ppm; 2.73 A): 2 out of 13 assignments used, quality = 0.99: * HB2 LEU 108 + QD2 LEU 108 OK 98 100 100 98 2.1-2.3 3.2=64, 3511/2.1=57...(15) QG2 ILE 91 + QG2 VAL 73 OK 65 65 100 100 1.8-2.0 8970=83, 2989/8977=33...(31) QG2 ILE 91 - QD2 LEU 108 poor 19 89 25 85 2.9-3.3 9894/8473=33, ~9944=20...(15) HB2 LEU 64 - QD2 LEU 108 far 0 97 0 - 3.9-4.5 HB2 LEU 108 - QG2 VAL 73 far 0 81 0 - 4.1-4.4 QG2 VAL 80 - QG2 VAL 73 far 0 54 0 - 6.9-7.1 QG2 VAL 63 - QD2 LEU 108 far 0 68 0 - 7.1-7.4 QD2 LEU 29 - QD2 LEU 108 far 0 100 0 - 7.6-8.1 HB2 LEU 64 - QG2 VAL 73 far 0 75 0 - 8.1-8.8 QG1 VAL 63 - QD2 LEU 108 far 0 100 0 - 8.3-8.6 QD2 LEU 29 - QG2 VAL 73 far 0 79 0 - 9.1-9.6 QG1 VAL 53 - QD2 LEU 108 far 0 99 0 - 9.6-10.5 QG2 VAL 63 - QG2 VAL 73 far 0 48 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 3504 from aliabs.peaks (1.19, 0.76, 23.80 ppm; 2.82 A): 1 out of 13 assignments used, quality = 0.94: QD1 LEU 69 + QD2 LEU 108 OK 94 96 100 99 1.9-2.2 8473=93, 2.1/8477=50...(15) ! HB3 LEU 108 - QD2 LEU 108 far 10 100 10 - 3.1-3.2 QD1 LEU 69 - QG2 VAL 73 far 0 73 0 - 3.2-3.3 QG2 THR 107 - QD2 LEU 108 far 0 76 0 - 3.6-3.9 HB2 LEU 72 - QG2 VAL 73 far 0 75 0 - 3.7-3.9 HG2 LYS 76 - QG2 VAL 73 far 0 48 0 - 4.6-5.3 HB3 LEU 108 - QG2 VAL 73 far 0 81 0 - 5.0-5.3 HB2 LEU 72 - QD2 LEU 108 far 0 97 0 - 6.4-6.9 QG2 THR 107 - QG2 VAL 73 far 0 54 0 - 7.5-8.0 QD1 LEU 26 - QD2 LEU 108 far 0 100 0 - 8.3-8.8 HG2 LYS 76 - QD2 LEU 108 far 0 68 0 - 8.4-9.4 QD1 LEU 26 - QG2 VAL 73 far 0 79 0 - 9.2-9.6 HG12 ILE 56 - QD2 LEU 108 far 0 100 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 3505 from aliabs.peaks (1.61, 0.76, 23.80 ppm; 3.06 A): 1 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 far 0 73 0 - 4.1-4.3 HB2 LEU 97 - QD2 LEU 108 far 0 100 0 - 4.3-5.0 HB3 LEU 64 - QD2 LEU 108 far 0 81 0 - 4.9-5.6 HB2 LEU 87 - QG2 VAL 73 far 0 72 0 - 5.1-8.3 HG LEU 108 - QG2 VAL 73 far 0 81 0 - 6.4-6.7 HG3 ARG 109 - QG2 VAL 73 far 0 42 0 - 6.9-8.0 HG3 ARG 109 - QD2 LEU 108 far 0 60 0 - 8.2-8.3 HB2 LEU 87 - QD2 LEU 108 far 0 95 0 - 8.2-10.4 HB2 LEU 66 - QD2 LEU 108 far 0 68 0 - 8.3-8.6 HB2 LEU 66 - QG2 VAL 73 far 0 48 0 - 8.4-8.8 HB2 LEU 79 - QD2 LEU 108 far 0 96 0 - 8.6-9.0 HB3 LEU 64 - QG2 VAL 73 far 0 58 0 - 8.9-9.3 HG3 ARG 124 - QG2 VAL 73 far 0 52 0 - 9.0-10.2 HB2 LEU 97 - QG2 VAL 73 far 0 80 0 - 9.7-10.1 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; 3.58 A increased from 3.37 A): 1 out of 6 assignments used, quality = 0.73: HA ILE 91 + QD1 LEU 72 OK 73 75 100 98 3.3-3.6 8962=42, 2987/8541=42...(23) ! HA LEU 108 - QD1 LEU 108 far 0 100 0 - 3.9-4.0 HA ILE 91 - QD1 LEU 108 far 0 78 0 - 5.2-5.4 HA THR 107 - QD1 LEU 108 far 0 76 0 - 6.0-6.2 HB THR 74 - QD1 LEU 72 far 0 79 0 - 7.5-7.6 HA ILE 136 - QD1 LEU 108 far 0 65 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 3511 from aliabs.peaks (0.93, 0.76, 26.39 ppm; 2.79 A): 1 out of 9 assignments used, quality = 0.99: * HB2 LEU 108 + QD1 LEU 108 OK 99 100 100 99 2.6-2.7 3.2=68, 3503/2.1=64...(20) QG2 ILE 91 - QD1 LEU 108 far 0 89 0 - 3.4-3.8 QG2 ILE 91 - QD1 LEU 72 far 0 85 0 - 4.0-4.3 HB2 LEU 64 - QD1 LEU 108 far 0 97 0 - 6.3-7.0 HB2 LEU 108 - QD1 LEU 72 far 0 98 0 - 8.9-9.2 QD2 LEU 29 - QD1 LEU 72 far 0 98 0 - 9.1-9.7 QG2 VAL 63 - QD1 LEU 108 far 0 68 0 - 9.2-9.5 QD2 LEU 29 - QD1 LEU 108 far 0 100 0 - 9.5-9.9 QG2 VAL 80 - QD1 LEU 108 far 0 76 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 3512 from aliabs.peaks (1.19, 0.76, 26.39 ppm; 3.11 A): 2 out of 9 assignments used, quality = 1.00: * HB3 LEU 108 + QD1 LEU 108 OK 100 100 100 100 2.0-2.0 3.2=94, 1.8/3511=78...(17) HB2 LEU 72 + QD1 LEU 72 OK 94 94 100 100 2.4-2.4 3.1=97, 2143/2.1=39...(33) HG2 LYS 76 - QD1 LEU 72 poor 16 65 40 61 3.2-3.6 8658/8541=18...(10) QD1 LEU 69 - QD1 LEU 108 far 10 96 10 - 3.3-3.7 QG2 THR 107 - QD1 LEU 108 far 0 76 0 - 4.6-5.0 QD1 LEU 69 - QD1 LEU 72 far 0 92 0 - 5.9-6.1 HB2 LEU 72 - QD1 LEU 108 far 0 97 0 - 6.6-6.9 HG2 LYS 76 - QD1 LEU 108 far 0 68 0 - 8.0-8.5 HB3 LEU 108 - QD1 LEU 72 far 0 98 0 - 9.6-10.0 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 7 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 0 100 0 - 5.3-5.7 HB2 LEU 87 - QD1 LEU 72 far 0 91 0 - 5.8-8.3 HB2 LEU 87 - QD1 LEU 108 far 0 95 0 - 6.4-8.4 HG3 ARG 109 - QD1 LEU 108 far 0 60 0 - 7.0-7.4 HB3 LEU 64 - QD1 LEU 108 far 0 81 0 - 7.4-8.1 HB2 LEU 79 - QD1 LEU 108 far 0 96 0 - 8.7-9.1 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 2.3-3.0 3.0=100 HB VAL 82 - HA ARG 109 far 0 100 0 - 5.9-6.3 HG LEU 132 - HA ARG 109 far 0 96 0 - 7.5-8.5 HG LEU 116 - HA ARG 109 far 0 93 0 - 8.4-9.4 HB2 LEU 69 - HA ARG 109 far 0 99 0 - 8.7-9.2 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 2 assignments used, quality = 1.00: * HB3 ARG 109 + HA ARG 109 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 LYS 86 - HA ARG 109 far 0 81 0 - 9.4-10.5 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 4 assignments used, quality = 1.00: * HG2 ARG 109 + HA ARG 109 OK 100 100 100 100 2.3-3.0 3.9=100 HG3 ARG 109 + HA ARG 109 OK 90 90 100 100 3.5-4.0 3.9=100 HB3 LEU 79 - HA ARG 109 far 0 95 0 - 6.5-6.9 QB ALA 135 - HA ARG 109 far 0 73 0 - 7.2-7.9 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 3.5-4.0 3.9=100 HG2 ARG 109 + HA ARG 109 OK 90 90 100 100 2.3-3.0 3.9=100 HB2 LEU 79 - HA ARG 109 far 0 89 0 - 5.7-6.1 HG LEU 108 - HA ARG 109 far 0 60 0 - 6.4-6.5 HB3 LEU 79 - HA ARG 109 far 0 60 0 - 6.5-6.9 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 3.2-4.3 3568=100, 1.8/3524=85...(8) HA LEU 79 - HA ARG 109 far 0 65 0 - 5.5-5.9 HA ALA 105 - HA ARG 109 far 0 99 0 - 6.2-6.6 HA VAL 80 - HA ARG 109 far 0 85 0 - 7.2-7.8 HB3 PHE 106 - HA ARG 109 far 0 97 0 - 8.1-8.4 Violated in 0 structures by 0.00 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 3.1-4.4 1.8/3568=82, 5.2=73...(10) HB2 TRP 88 - HA ARG 109 far 0 97 0 - 7.0-7.4 Violated in 0 structures by 0.00 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 3.7-4.2 7354=100, 7317/3.6=89...(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 3.4-4.2 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 2.7-3.1 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): 2 out of 9 assignments used, quality = 1.00: * HA PHE 106 + HB2 ARG 109 OK 100 100 100 100 3.2-4.7 3428=100, 3539/1.8=100...(11) HA LYS 86 + HB VAL 82 OK 64 64 100 100 6.0-6.2 10053/2.1=98, ~8871=85...(9) HA LEU 29 - HB2 ARG 35 poor 12 39 30 - 6.8-8.0 HA LYS 86 - HB2 ARG 109 far 0 99 0 - 7.1-8.9 HA TYR 112 - HB2 ARG 109 far 0 63 0 - 7.7-8.2 HB3 SER 103 - HB2 ARG 109 far 0 99 0 - 8.3-10.6 HA PHE 106 - HB VAL 82 far 0 66 0 - 9.0-9.7 HA TYR 112 - HB VAL 82 far 0 34 0 - 9.4-10.1 HA3 GLY 143 - HB2 ARG 109 far 0 99 0 - 9.6-17.3 Violated in 0 structures by 0.00 A. Peak 3531 from aliabs.peaks (3.61, 1.39, 29.64 ppm; 5.35 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.3-3.0 3.0=100 HA2 GLY 31 - HB2 ARG 35 far 2 41 5 - 5.6-6.8 HA ARG 109 - HB VAL 82 far 0 66 0 - 5.9-6.3 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 9 assignments used, quality = 1.00: * HB3 ARG 109 + HB2 ARG 109 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 LYS 36 - HB2 ARG 35 poor 11 38 30 - 3.7-7.5 HB3 GLU 81 - HB VAL 82 far 0 65 0 - 4.7-4.8 HB2 GLU 81 - HB VAL 82 far 0 52 0 - 5.5-6.1 HB2 LYS 85 - HB VAL 82 far 0 66 0 - 5.8-7.1 HB3 ARG 109 - HB VAL 82 far 0 66 0 - 6.0-7.9 HD2 LYS 86 - HB VAL 82 far 0 46 0 - 7.3-7.6 HG3 ARG 140 - HB2 ARG 109 far 0 87 0 - 8.4-11.9 HD2 LYS 86 - HB2 ARG 109 far 0 81 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 3534 from aliabs.peaks (1.56, 1.39, 29.64 ppm; 4.66 A): 2 out of 16 assignments used, quality = 1.00: * HG2 ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.6-3.0 2.8=100 HG3 ARG 109 + HB2 ARG 109 OK 90 90 100 100 2.3-2.8 2.8=100 HB2 LEU 29 - HB2 ARG 35 poor 14 21 70 - 4.3-5.6 HG3 LYS 76 - HB VAL 82 far 0 33 0 - 5.5-5.8 HB3 LEU 79 - HB VAL 82 far 0 58 0 - 5.7-6.0 HG2 ARG 109 - HB VAL 82 far 0 66 0 - 5.8-7.9 HG3 LYS 36 - HB2 ARG 35 far 0 28 0 - 5.9-7.6 QB ALA 135 - HB VAL 82 far 0 41 0 - 6.1-6.3 HG3 ARG 109 - HB VAL 82 far 0 54 0 - 6.3-8.3 QB ALA 135 - HB2 ARG 109 far 0 73 0 - 6.7-7.5 HD2 LYS 85 - HB VAL 82 far 0 65 0 - 7.2-8.7 HB3 LEU 79 - HB2 ARG 109 far 0 95 0 - 7.4-9.1 HD3 LYS 85 - HB VAL 82 far 0 59 0 - 7.5-8.6 HD2 LYS 76 - HB VAL 82 far 0 51 0 - 8.1-8.4 HB2 LEU 126 - HB VAL 82 far 0 64 0 - 8.7-9.8 HB2 LEU 66 - HB2 ARG 35 far 0 30 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 3535 from aliabs.peaks (1.58, 1.39, 29.64 ppm; 4.55 A): 2 out of 15 assignments used, quality = 1.00: * HG3 ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.3-2.8 2.8=100 HG2 ARG 109 + HB2 ARG 109 OK 90 90 100 100 2.6-3.0 2.8=100 HB2 LEU 79 - HB VAL 82 far 0 52 0 - 5.5-5.7 HB3 LEU 79 - HB VAL 82 far 0 33 0 - 5.7-6.0 HG2 ARG 109 - HB VAL 82 far 0 54 0 - 5.8-7.9 HG3 LYS 36 - HB2 ARG 35 far 0 41 0 - 5.9-7.6 HG3 ARG 109 - HB VAL 82 far 0 66 0 - 6.3-8.3 HG LEU 108 - HB2 ARG 109 far 0 60 0 - 6.3-7.1 HB2 LEU 79 - HB2 ARG 109 far 0 89 0 - 7.0-8.7 HD2 LYS 85 - HB VAL 82 far 0 59 0 - 7.2-8.7 HB3 LEU 79 - HB2 ARG 109 far 0 60 0 - 7.4-9.1 HD3 LYS 85 - HB VAL 82 far 0 65 0 - 7.5-8.6 HB2 LEU 126 - HB VAL 82 far 0 61 0 - 8.7-9.8 HG LEU 108 - HB VAL 82 far 0 33 0 - 9.2-9.5 HB2 LEU 66 - HB2 ARG 35 far 0 41 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 3536 from aliabs.peaks (3.11, 1.39, 29.64 ppm; 4.69 A): 2 out of 9 assignments used, quality = 1.00: * HD2 ARG 109 + HB2 ARG 109 OK 100 100 100 100 3.2-4.2 3.6=100 HA LEU 79 + HB VAL 82 OK 35 36 100 99 3.1-3.3 10006/2.1=56, 2364=52...(10) HA VAL 80 - HB VAL 82 far 0 49 0 - 5.3-5.4 HA ALA 105 - HB2 ARG 109 far 0 99 0 - 5.3-6.4 HB3 PHE 106 - HB2 ARG 109 far 0 97 0 - 5.6-7.4 HA LEU 79 - HB2 ARG 109 far 0 65 0 - 6.2-8.5 HA VAL 80 - HB2 ARG 109 far 0 85 0 - 7.1-8.7 HD2 ARG 109 - HB VAL 82 far 0 66 0 - 7.4-8.8 HA ALA 105 - HB VAL 82 far 0 63 0 - 7.5-8.1 Violated in 0 structures by 0.00 A. Peak 3537 from aliabs.peaks (3.33, 1.39, 29.64 ppm; 6.80 A): 3 out of 5 assignments used, quality = 1.00: * HD3 ARG 109 + HB2 ARG 109 OK 100 100 100 100 2.1-3.6 3.6=100 HB2 TRP 88 + HB VAL 82 OK 57 60 95 100 6.8-7.1 ~8826=87, ~8931=86...(13) HB3 PHE 38 + HB2 ARG 35 OK 24 31 75 100 5.5-7.4 592/3.0=72, ~9777=68...(11) HB2 TRP 88 - HB2 ARG 109 far 10 97 10 - 6.3-7.9 HD3 ARG 109 - HB VAL 82 far 3 66 5 - 5.8-9.1 Violated in 0 structures by 0.00 A. Peak 3539 from aliabs.peaks (3.95, 1.72, 29.64 ppm; 5.60 A): 1 out of 10 assignments used, quality = 1.00: * HA PHE 106 + HB3 ARG 109 OK 100 100 100 100 3.3-3.8 3429=100, 3428/1.8=88...(11) HA LYS 48 - HB2 ARG 49 far 2 36 5 - 5.5-6.6 HA LYS 86 - HB3 ARG 109 far 0 99 0 - 7.0-8.7 HA TYR 112 - HB3 ARG 109 far 0 63 0 - 7.9-8.3 HA GLU 75 - HB3 GLU 81 far 0 37 0 - 8.0-8.2 HA GLU 75 - HB2 GLU 81 far 0 21 0 - 8.4-8.8 HA LYS 86 - HB3 GLU 81 far 0 62 0 - 8.5-8.8 HB3 SER 103 - HB3 ARG 109 far 0 99 0 - 9.0-10.2 HA LYS 86 - HB2 GLU 81 far 0 38 0 - 9.7-10.0 HA3 GLY 143 - HB3 ARG 109 far 0 99 0 - 9.8-17.3 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 2.5-3.0 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 9 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 2.2-2.4 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 - 4.7-4.8 HB VAL 82 - HB2 GLU 81 far 0 39 0 - 5.5-6.1 HD3 LYS 76 - HB3 GLU 81 far 0 32 0 - 5.8-7.8 HB VAL 82 - HB3 ARG 109 far 0 100 0 - 6.0-7.9 HG LEU 132 - HB3 ARG 109 far 0 96 0 - 7.8-9.0 HG2 LYS 86 - HB3 ARG 109 far 0 100 0 - 9.1-10.5 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 19 assignments used, quality = 1.00: * HG2 ARG 109 + HB3 ARG 109 OK 100 100 100 100 2.5-3.0 2.8=100 HG3 ARG 109 + HB3 ARG 109 OK 90 90 100 100 2.2-2.6 2.8=100 HD2 LYS 85 + HB3 GLU 81 OK 54 64 85 100 4.1-5.9 8786/3.0=87, ~8779=55...(23) HD3 LYS 85 + HB3 GLU 81 OK 43 58 75 100 4.1-6.1 ~8786=68, ~8779=55...(24) HD2 LYS 85 + HB2 GLU 81 OK 25 39 65 100 5.3-7.1 8786/3.0=87, ~8779=55...(22) HB2 LEU 126 - HB2 GLU 81 poor 19 38 100 50 4.4-5.3 ~9995=28, ~9968=17...(4) HD3 LYS 85 - HB2 GLU 81 far 3 35 10 - 5.3-7.3 HG3 LYS 76 - HB3 GLU 81 far 2 32 5 - 5.5-6.0 HB2 LEU 126 - HB3 GLU 81 far 0 63 0 - 5.8-6.8 HB3 LEU 79 - HB2 GLU 81 far 0 34 0 - 6.4-6.9 QB ALA 135 - HB2 GLU 81 far 0 23 0 - 6.4-6.6 QB ALA 135 - HB3 ARG 109 far 0 73 0 - 6.5-7.8 QB ALA 135 - HB3 GLU 81 far 0 40 0 - 6.7-6.9 HB3 LEU 79 - HB3 GLU 81 far 0 56 0 - 6.8-7.3 HD2 LYS 76 - HB3 GLU 81 far 0 50 0 - 6.8-7.3 HB3 LEU 79 - HB3 ARG 109 far 0 95 0 - 7.8-8.9 HD2 LYS 76 - HB2 GLU 81 far 0 30 0 - 8.2-8.7 HG2 ARG 109 - HB3 GLU 81 far 0 65 0 - 9.7-12.0 HG2 ARG 109 - HB2 GLU 81 far 0 39 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 3545 from aliabs.peaks (1.58, 1.72, 29.64 ppm; 4.65 A): 3 out of 16 assignments used, quality = 1.00: * HG3 ARG 109 + HB3 ARG 109 OK 100 100 100 100 2.2-2.6 2.8=100 HG2 ARG 109 + HB3 ARG 109 OK 90 90 100 100 2.5-3.0 2.8=100 HD2 LYS 85 + HB3 GLU 81 OK 46 58 80 100 4.1-5.9 8786/3.0=49, ~8779=40...(23) HB2 LEU 126 - HB2 GLU 81 poor 11 36 80 38 4.4-5.3 ~9995=20, ~9968=12...(4) HD3 LYS 85 - HB3 GLU 81 far 6 64 10 - 4.1-6.1 HD2 LYS 85 - HB2 GLU 81 far 0 35 0 - 5.3-7.1 HD3 LYS 85 - HB2 GLU 81 far 0 39 0 - 5.3-7.3 HB2 LEU 126 - HB3 GLU 81 far 0 60 0 - 5.8-6.8 HG LEU 108 - HB3 ARG 109 far 0 60 0 - 6.3-6.8 HB3 LEU 79 - HB3 GLU 81 far 0 32 0 - 6.8-7.3 HB2 LEU 79 - HB2 GLU 81 far 0 30 0 - 7.1-7.6 HB2 LEU 79 - HB3 GLU 81 far 0 51 0 - 7.1-7.6 HB2 LEU 79 - HB3 ARG 109 far 0 89 0 - 7.5-8.5 HB3 LEU 79 - HB3 ARG 109 far 0 60 0 - 7.8-8.9 HG2 ARG 109 - HB3 GLU 81 far 0 53 0 - 9.7-12.0 HG2 ARG 109 - HB2 GLU 81 far 0 31 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 3546 from aliabs.peaks (3.11, 1.72, 29.64 ppm; 6.80 A): 7 out of 10 assignments used, quality = 1.00: * HD2 ARG 109 + HB3 ARG 109 OK 100 100 100 100 3.6-4.2 3.6=100 HB3 PHE 106 + HB3 ARG 109 OK 97 97 100 100 5.7-6.6 3.0/3539=99, ~3428=78...(13) HA ALA 105 + HB3 ARG 109 OK 96 99 100 98 4.8-6.3 7296/7293=95...(6) HA VAL 80 + HB3 GLU 81 OK 48 48 100 100 5.9-6.2 ~9970=74, ~8767=70...(16) HA LEU 79 + HB3 GLU 81 OK 30 35 100 86 5.3-5.7 6884/4.6=59...(4) HA VAL 80 + HB2 GLU 81 OK 29 29 100 100 5.6-5.8 ~9970=74, ~9997=69...(14) HA LEU 79 + HB3 ARG 109 OK 26 65 70 56 6.6-8.1 3523/3.0=39...(4) HA LEU 79 - HB2 GLU 81 poor 17 20 100 83 5.6-6.2 6884/4.6=59, 3.6/8767=31...(4) HA TYR 119 - HB2 ARG 49 far 0 37 0 - 7.3-9.8 HA VAL 80 - HB3 ARG 109 far 0 85 0 - 7.3-8.8 Violated in 0 structures by 0.00 A. Peak 3547 from aliabs.peaks (3.33, 1.72, 29.64 ppm; 5.57 A): 1 out of 6 assignments used, quality = 1.00: * HD3 ARG 109 + HB3 ARG 109 OK 100 100 100 100 2.5-4.2 3.6=100 HB2 TRP 88 - HB3 ARG 109 far 0 97 0 - 6.2-7.7 HD2 ARG 124 - HB2 GLU 81 far 0 36 0 - 8.3-10.0 HD2 ARG 124 - HB3 GLU 81 far 0 60 0 - 9.1-10.6 HD3 ARG 109 - HB3 GLU 81 far 0 64 0 - 9.7-12.9 HD3 ARG 109 - HB2 GLU 81 far 0 39 0 - 10.0-13.0 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 2.3-3.0 3.9=100 HA ARG 109 + HG3 ARG 109 OK 73 73 100 100 3.5-4.0 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 7 assignments used, quality = 1.00: * HB2 ARG 109 + HG2 ARG 109 OK 100 100 100 100 2.6-3.0 2.8=100 HB2 ARG 109 + HG3 ARG 109 OK 73 73 100 100 2.3-2.8 2.8=100 HG LEU 132 - HG2 ARG 109 far 0 96 0 - 5.4-6.9 HG LEU 132 - HG3 ARG 109 far 0 66 0 - 5.8-7.5 HB VAL 82 - HG2 ARG 109 far 0 100 0 - 5.8-7.9 HB VAL 82 - HG3 ARG 109 far 0 73 0 - 6.3-8.3 HG2 LYS 86 - HG3 ARG 109 far 0 73 0 - 9.1-10.7 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 14 assignments used, quality = 1.00: * HB3 ARG 109 + HG2 ARG 109 OK 100 100 100 100 2.5-3.0 2.8=100 HB3 ARG 109 + HG3 ARG 109 OK 73 73 100 100 2.2-2.6 2.8=100 HB3 ARG 144 - HG2 ARG 145 far 0 94 0 - 4.4-8.0 HB3 ARG 144 - HG3 ARG 145 far 0 94 0 - 4.8-8.1 HB ILE 58 - HG2 ARG 55 far 0 71 0 - 6.5-10.6 HB ILE 58 - HG3 ARG 55 far 0 69 0 - 7.2-11.1 HD2 LYS 86 - HG3 ARG 109 far 0 52 0 - 7.2-10.0 HG3 ARG 140 - HG3 ARG 109 far 0 57 0 - 7.5-10.4 HG3 ARG 140 - HG3 ARG 145 far 0 80 0 - 8.2-20.3 HD2 LYS 86 - HG2 ARG 109 far 0 81 0 - 8.3-10.9 HG3 ARG 140 - HG2 ARG 109 far 0 87 0 - 9.0-11.7 HG3 ARG 140 - HG2 ARG 145 far 0 80 0 - 9.3-20.7 HB3 GLU 81 - HG2 ARG 109 far 0 100 0 - 9.7-12.0 HB2 GLU 81 - HG2 ARG 109 far 0 89 0 - 9.9-12.3 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 2.3-2.6 3.0=100 HD2 ARG 145 + HG3 ARG 145 OK 96 96 100 100 2.2-3.0 3.0=100 HD2 ARG 145 + HG2 ARG 145 OK 96 96 100 100 2.4-3.0 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 2.4-3.0 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 73 73 100 100 2.3-3.0 3.0=100 HA VAL 80 - HG2 ARG 109 far 0 85 0 - 5.4-7.9 HA LEU 79 - HG2 ARG 109 far 0 65 0 - 5.5-7.4 HA VAL 80 - HG3 ARG 109 far 0 56 0 - 5.8-8.4 HA LEU 79 - HG3 ARG 109 far 0 41 0 - 6.6-8.4 HB3 PHE 106 - HG3 ARG 109 far 0 68 0 - 6.6-7.9 HA ALA 105 - HG3 ARG 109 far 0 70 0 - 6.9-7.6 HA ALA 105 - HG2 ARG 109 far 0 99 0 - 7.2-8.1 HB3 PHE 106 - HG2 ARG 109 far 0 97 0 - 7.9-8.8 HB3 PHE 106 - HG2 ARG 145 far 0 92 0 - 8.0-24.6 HB3 PHE 106 - HG3 ARG 145 far 0 92 0 - 9.2-23.6 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 2.3-2.7 3.0=100 HD3 ARG 109 + HG3 ARG 109 OK 73 73 100 100 2.3-3.0 3.0=100 HB2 TRP 88 - HG3 ARG 109 far 0 67 0 - 8.2-8.7 HB2 TRP 88 - HG2 ARG 109 far 0 97 0 - 8.3-9.1 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 3.5-4.0 3.9=100 HA ARG 109 + HG2 ARG 109 OK 73 73 100 100 2.3-3.0 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 7 assignments used, quality = 1.00: * HB2 ARG 109 + HG3 ARG 109 OK 100 100 100 100 2.3-2.8 2.8=100 HB2 ARG 109 + HG2 ARG 109 OK 73 73 100 100 2.6-3.0 2.8=100 HG LEU 132 - HG2 ARG 109 far 0 66 0 - 5.4-6.9 HG LEU 132 - HG3 ARG 109 far 0 96 0 - 5.8-7.5 HB VAL 82 - HG2 ARG 109 far 0 73 0 - 5.8-7.9 HB VAL 82 - HG3 ARG 109 far 0 100 0 - 6.3-8.3 HG2 LYS 86 - HG3 ARG 109 far 0 100 0 - 9.1-10.7 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 13 assignments used, quality = 1.00: * HB3 ARG 109 + HG3 ARG 109 OK 100 100 100 100 2.2-2.6 2.8=100 HB3 ARG 109 + HG2 ARG 109 OK 73 73 100 100 2.5-3.0 2.8=100 HB3 ARG 144 - HG2 ARG 145 far 0 79 0 - 4.4-8.0 HB3 ARG 144 - HG3 ARG 145 far 0 79 0 - 4.8-8.1 HB ILE 58 - HG2 ARG 55 far 0 37 0 - 6.5-10.6 HD2 LYS 86 - HG3 ARG 109 far 0 81 0 - 7.2-10.0 HG3 ARG 140 - HG3 ARG 109 far 0 87 0 - 7.5-10.4 HG3 ARG 140 - HG3 ARG 145 far 0 65 0 - 8.2-20.3 HD2 LYS 86 - HG2 ARG 109 far 0 52 0 - 8.3-10.9 HG3 ARG 140 - HG2 ARG 109 far 0 57 0 - 9.0-11.7 HG3 ARG 140 - HG2 ARG 145 far 0 65 0 - 9.3-20.7 HB3 GLU 81 - HG2 ARG 109 far 0 72 0 - 9.7-12.0 HB2 GLU 81 - HG2 ARG 109 far 0 59 0 - 9.9-12.3 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 17 assignments used, quality = 1.00: * HD2 ARG 109 + HG3 ARG 109 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 145 + HG3 ARG 145 OK 82 82 100 100 2.2-3.0 3.0=100 HD2 ARG 145 + HG2 ARG 145 OK 82 82 100 100 2.4-3.0 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 2.4-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 73 73 100 100 2.3-2.6 3.0=100 HA VAL 80 - HG2 ARG 109 far 0 56 0 - 5.4-7.9 HA LEU 79 - HG2 ARG 109 far 0 41 0 - 5.5-7.4 HA VAL 80 - HG3 ARG 109 far 0 85 0 - 5.8-8.4 HA LEU 79 - HG3 ARG 109 far 0 65 0 - 6.6-8.4 HB3 PHE 106 - HG3 ARG 109 far 0 97 0 - 6.6-7.9 HA ALA 105 - HG3 ARG 109 far 0 99 0 - 6.9-7.6 HA ALA 105 - HG2 ARG 109 far 0 70 0 - 7.2-8.1 HB3 PHE 106 - HG2 ARG 109 far 0 68 0 - 7.9-8.8 HB3 PHE 106 - HG2 ARG 145 far 0 77 0 - 8.0-24.6 HA TYR 119 - HG3 ARG 124 far 0 67 0 - 8.1-8.9 HB3 PHE 106 - HG3 ARG 145 far 0 77 0 - 9.2-23.6 Violated in 0 structures by 0.00 A. Peak 3565 from aliabs.peaks (3.33, 1.58, 26.88 ppm; 6.79 A): 3 out of 6 assignments used, quality = 1.00: * HD3 ARG 109 + HG3 ARG 109 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 109 + HG2 ARG 109 OK 73 73 100 100 2.3-2.7 3.0=100 HD2 ARG 124 + HG3 ARG 124 OK 65 65 100 100 2.7-3.0 3.0=100 HB2 TRP 88 - HG3 ARG 109 far 0 97 0 - 8.2-8.7 HB2 TRP 88 - HG2 ARG 109 far 0 67 0 - 8.3-9.1 HB3 PHE 38 - HG3 ARG 124 far 0 54 0 - 9.5-12.4 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 3.2-4.3 3523=80, 3524/1.8=75...(8) Violated in 0 structures by 0.00 A. Peak 3569 from aliabs.peaks (1.39, 3.11, 43.50 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 109 + HD2 ARG 109 OK 100 100 100 100 3.2-4.2 3.6=100 HG LEU 132 - HD2 ARG 109 far 5 96 5 - 4.4-5.0 HB VAL 82 - HD2 ARG 109 far 0 100 0 - 7.4-8.8 Violated in 1 structures by 0.00 A. Peak 3570 from aliabs.peaks (1.72, 3.11, 43.50 ppm; 5.88 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ARG 109 + HD2 ARG 109 OK 100 100 100 100 3.6-4.2 3.6=100 HB3 ARG 144 - HD2 ARG 145 far 5 97 5 - 3.9-9.5 HB3 ARG 144 - HD3 ARG 145 far 5 96 5 - 5.3-9.3 HG3 ARG 140 - HD2 ARG 109 far 0 87 0 - 7.5-10.2 HG3 ARG 140 - HD2 ARG 145 far 0 85 0 - 9.1-21.6 HD2 LYS 86 - HD2 ARG 109 far 0 81 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 3571 from aliabs.peaks (1.56, 3.11, 43.50 ppm; 6.80 A): 8 out of 8 assignments used, quality = 1.00: * HG2 ARG 109 + HD2 ARG 109 OK 100 100 100 100 2.3-2.6 3.0=100 HG3 ARG 145 + HD2 ARG 145 OK 99 99 100 100 2.2-3.0 3.0=100 HG2 ARG 145 + HD2 ARG 145 OK 99 99 100 100 2.4-3.0 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 2.4-3.0 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 90 90 100 100 2.3-3.0 3.0=100 QB ALA 135 + HD2 ARG 109 OK 72 73 100 99 5.6-6.7 10465/11132=54...(12) HB3 LEU 79 + HD2 ARG 109 OK 71 95 75 100 6.6-7.2 3.1/2390=46, ~9275=43...(22) Violated in 0 structures by 0.00 A. Peak 3572 from aliabs.peaks (1.58, 3.11, 43.50 ppm; 6.80 A): 8 out of 13 assignments used, quality = 1.00: * HG3 ARG 109 + HD2 ARG 109 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 145 + HD2 ARG 145 OK 94 94 100 100 2.2-3.0 3.0=100 HG2 ARG 145 + HD2 ARG 145 OK 94 94 100 100 2.4-3.0 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 2.4-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 90 90 100 100 2.3-2.6 3.0=100 HB3 LEU 79 + HD2 ARG 109 OK 45 60 75 100 6.6-7.2 3.1/2390=46, ~9275=43...(21) HB2 LEU 79 + HD2 ARG 109 OK 27 89 30 100 6.5-7.5 3.1/2390=46, ~9275=43...(19) HG2 ARG 144 - HD3 ARG 145 poor 18 70 25 - 5.4-10.5 HG2 ARG 144 - HD2 ARG 145 far 11 71 15 - 4.6-9.9 HG2 ARG 141 - HD2 ARG 145 far 0 61 0 - 7.6-18.2 HG2 ARG 141 - HD3 ARG 145 far 0 60 0 - 8.4-16.5 HG LEU 108 - HD2 ARG 109 far 0 60 0 - 9.0-10.2 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 - 9.9-10.6 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 3.1-4.4 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 2.1-3.6 3.6=100 HG LEU 132 - HD3 ARG 109 far 5 96 5 - 4.3-6.3 HB VAL 82 - HD3 ARG 109 far 0 100 0 - 5.8-9.1 HG LEU 116 - HD3 ARG 109 far 0 93 0 - 9.6-12.2 HG2 LYS 86 - HD3 ARG 109 far 0 100 0 - 9.8-13.5 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 2.5-4.2 3.6=100 HG3 ARG 140 - HD3 ARG 109 far 0 87 0 - 7.5-11.0 HD2 LYS 86 - HD3 ARG 109 far 0 80 0 - 8.6-11.2 HB3 GLU 81 - HD3 ARG 109 far 0 100 0 - 9.7-12.9 HB2 GLU 81 - HD3 ARG 109 far 0 89 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 3580 from aliabs.peaks (1.56, 3.33, 43.50 ppm; 4.40 A): 2 out of 4 assignments used, quality = 1.00: * HG2 ARG 109 + HD3 ARG 109 OK 100 100 100 100 2.3-2.7 3.0=100 HG3 ARG 109 + HD3 ARG 109 OK 90 90 100 100 2.3-3.0 3.0=100 QB ALA 135 - HD3 ARG 109 far 0 73 0 - 5.4-7.2 HB3 LEU 79 - HD3 ARG 109 far 0 94 0 - 6.1-8.0 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 2.3-3.0 3.0=100 HG2 ARG 109 + HD3 ARG 109 OK 90 90 100 100 2.3-2.7 3.0=100 HB3 LEU 79 - HD3 ARG 109 far 0 60 0 - 6.1-8.0 HB2 LEU 79 - HD3 ARG 109 far 0 89 0 - 6.3-7.9 HG LEU 108 - HD3 ARG 109 far 0 60 0 - 8.6-10.0 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 - 5.5-8.0 HA LEU 79 - HD3 ARG 109 far 0 65 0 - 5.7-8.3 HB3 PHE 106 - HD3 ARG 109 far 0 97 0 - 7.6-9.2 HA ALA 105 - HD3 ARG 109 far 0 99 0 - 8.0-9.0 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 - 9.7-10.1 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 5 assignments used, quality = 1.00: * QG2 THR 110 + HA THR 110 OK 100 100 100 100 1.9-2.2 3600=100, 7315/3.0=34...(13) HG3 LYS 114 - HA THR 110 far 0 97 0 - 4.0-5.2 QD2 LEU 69 - HA THR 110 far 0 73 0 - 6.9-7.5 HB2 LEU 116 - HA THR 110 far 0 97 0 - 8.5-9.4 QD2 LEU 116 - HA THR 110 far 0 97 0 - 9.5-10.3 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 3.0-3.3 1.8/3592=78...(10) HB3 PRO 57 - HA THR 110 far 0 100 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 3592 from aliabs.peaks (2.27, 3.82, 66.23 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * HB3 MET 113 + HA THR 110 OK 100 100 100 100 3.2-3.9 1.8/3591=80...(11) HG2 MET 113 - HA THR 110 far 0 83 0 - 5.6-5.8 Violated in 0 structures by 0.00 A. Peak 3593 from aliabs.peaks (3.71, 4.11, 68.41 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.99: * HA THR 107 + HB THR 110 OK 99 100 100 99 3.2-4.0 3452=93, 10240/2.1=53...(6) HA LEU 108 - HB THR 110 far 0 76 0 - 5.6-6.1 Violated in 2 structures by 0.00 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 - 8.4-9.1 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 - 4.6-5.9 QD2 LEU 69 - HB THR 110 far 0 73 0 - 6.8-7.1 HB2 LEU 116 - HB THR 110 far 0 97 0 - 9.8-10.5 QG2 VAL 53 - HB THR 110 far 0 90 0 - 9.9-11.3 QD2 LEU 116 - HB THR 110 far 0 97 0 - 10.0-10.9 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 6 assignments used, quality = 0.99: * HA THR 110 + QG2 THR 110 OK 99 100 100 99 1.9-2.2 3588=93, 3.0/7315=32...(11) HA GLN 47 - QG2 VAL 53 far 0 67 0 - 5.1-6.5 HA LEU 66 - QG2 VAL 53 far 0 52 0 - 6.7-7.5 HA3 GLY 50 - QG2 VAL 53 far 0 72 0 - 8.4-9.5 HA GLN 133 - QG2 THR 110 far 0 71 0 - 8.4-9.2 HA ALA 104 - QG2 THR 110 far 0 60 0 - 8.9-9.2 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 7 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 30 41 100 73 2.1-2.3 3.2=55, 3.0/6501=21...(5) HA PRO 52 - QG2 VAL 53 far 0 72 0 - 3.4-4.0 HD3 PRO 118 - QG2 VAL 53 far 0 57 0 - 7.3-7.8 HD3 PRO 118 - QG2 THR 110 far 0 87 0 - 9.3-9.6 HA ARG 145 - QG2 THR 110 far 0 85 0 - 9.4-21.4 HB THR 110 - QG2 VAL 53 far 0 73 0 - 9.9-11.3 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 3.0-3.0 2.9=100 QE MET 113 - HA GLN 111 far 0 97 0 - 6.2-6.9 QE MET 59 - HA GLN 111 far 0 93 0 - 6.7-7.6 HB ILE 56 - HA GLN 111 far 0 99 0 - 9.3-10.6 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 2.4-2.5 2.9=100 HB3 LEU 69 - HA GLN 111 far 0 99 0 - 8.3-9.2 HB2 MET 59 - HA GLN 111 far 0 93 0 - 8.9-10.9 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 1 assignment used, quality = 1.00: * HG2 GLN 111 + HA GLN 111 OK 100 100 100 100 3.5-3.7 3.9=100 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 3.1-3.6 3.9=100 HE2 LYS 114 + HA GLN 111 OK 68 81 85 100 1.9-5.7 3.0/9339=58, 3.0/9340=56...(14) Violated in 0 structures by 0.00 A. Peak 3614 from aliabs.peaks (1.65, 4.66, 57.53 ppm; 4.64 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 114 + HA GLN 111 OK 100 100 100 100 2.5-2.9 3741=100, 1.8/3615=86...(14) HB2 PRO 57 - HA GLN 111 far 10 99 10 - 4.8-5.9 HB3 LEU 64 - HA GLN 111 far 0 78 0 - 6.5-7.9 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 4.0-4.5 3753=97, 1.8/3741=80...(12) HB3 LEU 66 - HA GLN 111 far 0 95 0 - 8.5-9.5 Violated in 3 structures by 0.01 A. Peak 3616 from aliabs.peaks (3.73, 1.99, 27.32 ppm; 5.16 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 108 + HB2 GLN 111 OK 100 100 100 100 2.7-3.1 3474/1.8=87...(10) HA THR 107 + HB2 GLN 111 OK 68 76 90 99 5.0-5.6 ~9254=44, 3.2/9251=44...(12) 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 1 assignment used, quality = 1.00: * HA GLN 111 + HB2 GLN 111 OK 100 100 100 100 3.0-3.0 2.9=100 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 5 assignments used, quality = 1.00: * HB3 GLN 111 + HB2 GLN 111 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 69 - HB2 GLN 111 far 0 99 0 - 6.4-7.4 HB2 MET 59 - HB2 GLN 111 far 0 93 0 - 6.7-8.5 HB3 LYS 48 - HG3 PRO 52 far 0 72 0 - 9.0-10.6 HB2 LYS 48 - HG3 PRO 52 far 0 56 0 - 9.3-11.1 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 3 assignments used, quality = 1.00: * HG2 GLN 111 + HB2 GLN 111 OK 100 100 100 100 2.5-2.7 3.0=100 HB VAL 53 - HG3 PRO 52 far 0 98 0 - 6.4-7.6 HB VAL 73 - HB2 GLN 111 far 0 99 0 - 9.7-10.4 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 2.2-2.4 3.0=100 HE2 LYS 114 + HB2 GLN 111 OK 28 81 35 100 4.8-8.7 ~9339=73, ~9340=66...(10) HE2 LYS 114 - HG3 PRO 52 far 0 76 0 - 9.0-13.1 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 4.3-4.7 3474=100, 10220/3.0=97...(11) HA THR 107 + HB3 GLN 111 OK 76 76 100 100 6.2-6.8 ~9254=73, ~10165=72...(10) 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 1 assignment used, quality = 1.00: * HA GLN 111 + HB3 GLN 111 OK 100 100 100 100 2.4-2.5 2.9=100 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 5 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 0 93 0 - 5.3-6.3 QE MET 113 - HB3 GLN 111 far 0 97 0 - 7.8-8.4 HB ILE 56 - HB3 GLN 111 far 0 99 0 - 7.9-9.0 HB VAL 63 - HB3 GLN 111 far 0 97 0 - 9.3-10.8 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 1 assignment used, quality = 1.00: * HG2 GLN 111 + HB3 GLN 111 OK 100 100 100 100 2.2-2.4 3.0=100 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 2.9-3.0 3.0=100 HE2 LYS 114 + HB3 GLN 111 OK 68 81 85 100 3.6-7.8 ~9339=73, ~9340=66...(8) 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 1 assignment used, quality = 1.00: * HA GLN 111 + HG2 GLN 111 OK 100 100 100 100 3.5-3.7 3.9=100 Violated in 0 structures by 0.00 A. Peak 3638 from aliabs.peaks (1.99, 2.13, 32.10 ppm; 3.66 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLN 111 + HG2 GLN 111 OK 100 100 100 100 2.5-2.7 3.0=100 QE MET 59 - HG2 GLN 111 far 0 93 0 - 4.1-5.3 HB ILE 56 - HG2 GLN 111 far 0 99 0 - 8.0-8.9 QE MET 113 - HG2 GLN 111 far 0 97 0 - 8.5-9.2 HB VAL 63 - HG2 GLN 111 far 0 97 0 - 9.1-10.1 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 2.2-2.4 3.0=100 HB2 MET 59 - HG2 GLN 111 far 0 93 0 - 5.6-7.4 HB3 LEU 69 - HG2 GLN 111 far 0 99 0 - 8.4-9.4 HB ILE 101 - HG2 GLN 111 far 0 99 0 - 9.5-10.7 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 16 81 20 - 4.4-8.5 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 1 assignment used, quality = 1.00: * HA GLN 111 + HG3 GLN 111 OK 100 100 100 100 3.1-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 3647 from aliabs.peaks (1.99, 2.78, 32.10 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLN 111 + HG3 GLN 111 OK 100 100 100 100 2.2-2.4 3.0=100 QE MET 59 + HG3 GLN 111 OK 92 93 100 99 4.0-5.1 11013/8372=94...(6) QE MET 113 - HG3 GLN 111 far 0 97 0 - 7.3-7.9 HB ILE 56 - HG3 GLN 111 far 0 99 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 3648 from aliabs.peaks (1.90, 2.78, 32.10 ppm; 6.72 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLN 111 + HG3 GLN 111 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 MET 59 - HG3 GLN 111 poor 20 93 35 60 6.6-8.2 4.2/3647=40, 11043/9254=32 HB3 LEU 69 - HG3 GLN 111 far 0 99 0 - 8.7-9.7 HB ILE 101 - HG3 GLN 111 far 0 99 0 - 9.1-10.7 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 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 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 2.8-2.9 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 2.4-2.6 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 3.0-3.0 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 2.8-3.1 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 2.3-2.7 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 2.4-2.6 2.9=100 HA PHE 106 - HB2 TYR 112 far 0 63 0 - 8.6-9.0 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 1 assignment used, quality = 1.00: * HB3 TYR 112 + HB2 TYR 112 OK 100 100 100 100 1.8-1.8 1.8=100 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 2.3-2.4 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 2.7-3.1 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 3.0-3.0 2.9=100 HA PHE 106 - HB3 TYR 112 far 0 63 0 - 8.1-8.6 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 2.4-2.5 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 2 assignments used, quality = 1.00: * HB2 MET 113 + HA MET 113 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 MET 46 - HA MET 113 far 0 100 0 - 9.0-11.8 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 2.6-2.7 3.0=100 HG2 MET 113 + HA MET 113 OK 83 83 100 100 2.3-2.7 3.7=100 HG2 GLU 120 - HA MET 113 far 0 96 0 - 7.0-8.9 HG3 GLU 120 - HA MET 113 far 0 87 0 - 8.3-9.0 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 2.3-2.7 3.7=100 HB3 MET 113 + HA MET 113 OK 83 83 100 100 2.6-2.7 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 2.7-2.9 3.7=100 HB3 GLU 120 - HA MET 113 far 0 76 0 - 6.2-7.2 HE2 LYS 114 - HA MET 113 far 0 92 0 - 7.5-8.8 HB3 TYR 70 - HA MET 113 far 0 83 0 - 8.6-9.5 HB3 MET 46 - HA MET 113 far 0 73 0 - 9.0-10.4 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 2 assignments used, quality = 1.00: * QE MET 113 + HA MET 113 OK 100 100 100 100 4.1-4.2 3723=100, 3724/3.0=90...(14) HB2 GLN 111 - HA MET 113 far 0 97 0 - 7.4-8.0 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 2 assignments used, quality = 1.00: * HA THR 110 + HB2 MET 113 OK 100 100 100 100 3.0-3.3 3591=100, 3592/1.8=99...(10) HA GLN 133 - HB2 MET 113 far 0 71 0 - 8.2-8.7 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 2.7-3.0 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 2 assignments used, quality = 1.00: * HA MET 113 + HB2 MET 113 OK 100 100 100 100 2.9-3.0 3.0=100 HA LYS 114 + HB2 MET 113 OK 100 100 100 100 4.0-4.3 3.0/7398=100, ~7400=89...(9) 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 3 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 2.6-2.7 3.0=100 HG2 GLU 120 - HB2 MET 113 far 0 96 0 - 9.6-11.7 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 2 assignments used, quality = 1.00: * HG2 MET 113 + HB2 MET 113 OK 100 100 100 100 2.6-2.7 3.0=100 HB3 MET 113 + HB2 MET 113 OK 83 83 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3694 from aliabs.peaks (2.75, 2.19, 33.08 ppm; 5.51 A): 1 out of 3 assignments used, quality = 1.00: * HG3 MET 113 + HB2 MET 113 OK 100 100 100 100 2.9-3.0 3.0=100 HE2 LYS 114 - HB2 MET 113 far 0 92 0 - 6.2-7.7 HB3 GLU 120 - HB2 MET 113 far 0 76 0 - 9.1-10.1 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 2 assignments used, quality = 1.00: * QE MET 113 + HB2 MET 113 OK 100 100 100 100 2.1-2.5 3724=100, 3725/1.8=97...(14) HB2 GLN 111 - HB2 MET 113 far 0 97 0 - 7.0-7.8 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 3.2-3.9 3592=100, 3591/1.8=100...(10) HA GLN 133 - HB3 MET 113 far 0 71 0 - 7.6-8.3 HA ALA 104 - HG2 GLN 62 far 0 31 0 - 9.2-12.0 HA ALA 104 - HG3 GLN 62 far 0 30 0 - 9.7-11.1 HB2 SER 100 - HG2 GLN 62 far 0 53 0 - 9.7-13.2 HA LEU 66 - HG3 GLN 62 far 0 43 0 - 9.8-10.7 HB2 SER 127 - HB3 MET 113 far 0 65 0 - 9.9-11.9 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 2.2-2.4 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): 2 out of 5 assignments used, quality = 1.00: * HA MET 113 + HB3 MET 113 OK 100 100 100 100 2.6-2.7 3.0=100 HA VAL 63 + HG3 GLN 62 OK 34 38 100 89 4.3-4.9 ~8343=45, ~8342=38...(9) HA VAL 63 - HG2 GLN 62 poor 16 40 40 - 4.5-6.4 HA LYS 114 - HB3 MET 113 far 10 100 10 - 5.4-5.7 HB3 SER 127 - HB3 MET 113 far 0 100 0 - 10.0-11.0 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 4 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 - HG2 GLN 62 far 0 53 0 - 6.2-9.7 HB2 GLN 25 - HG3 GLN 62 far 0 51 0 - 7.0-8.6 HB3 PRO 57 - HG3 GLN 62 far 0 62 0 - 9.8-10.4 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): 1 out of 9 assignments used, quality = 1.00: * HG3 MET 113 + HB3 MET 113 OK 100 100 100 100 2.3-2.3 3.0=100 HB2 ASN 96 - HG2 GLN 62 far 3 63 5 - 5.2-8.3 HB2 ASN 96 - HG3 GLN 62 far 0 61 0 - 6.4-7.9 HE2 LYS 114 - HB3 MET 113 far 0 92 0 - 7.3-9.3 HB3 GLU 120 - HB3 MET 113 far 0 76 0 - 8.2-9.3 HB3 ASP 13 - HG2 GLN 62 far 0 35 0 - 8.6-13.0 HB3 ASP 16 - HG3 GLN 62 far 0 60 0 - 9.2-16.1 HB3 ASP 13 - HG3 GLN 62 far 0 33 0 - 9.5-12.7 HB3 ASP 16 - HG2 GLN 62 far 0 63 0 - 10.0-17.2 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 2.0-2.2 3725=100, 3724/1.8=99...(11) HB VAL 63 - HG2 GLN 62 far 0 64 0 - 5.3-7.7 HB VAL 63 - HG3 GLN 62 far 0 62 0 - 5.5-6.4 QE MET 59 - HG3 GLN 62 far 0 61 0 - 5.8-7.4 QE MET 59 - HG2 GLN 62 far 0 63 0 - 6.0-7.7 QE MET 11 - HG2 GLN 62 far 0 60 0 - 6.6-10.9 HB2 GLN 111 - HB3 MET 113 far 0 97 0 - 6.7-7.7 QE MET 11 - HG3 GLN 62 far 0 58 0 - 7.5-11.1 HB ILE 56 - HG3 GLN 62 far 0 49 0 - 8.4-9.7 HB ILE 56 - HG2 GLN 62 far 0 51 0 - 8.4-11.1 QE MET 59 - HB3 MET 113 far 0 100 0 - 9.3-10.2 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 4.4-4.5 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 3 assignments used, quality = 1.00: * HA MET 113 + HG2 MET 113 OK 100 100 100 100 2.3-2.7 3.7=100 HA LYS 114 + HG2 MET 113 OK 99 100 100 99 4.5-5.2 3.0/3713=62, ~7398=49...(11) HB3 SER 127 - HG2 MET 113 far 0 100 0 - 9.4-10.6 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 2.6-2.7 3.0=100 HG2 PRO 129 - HG2 MET 113 far 0 90 0 - 9.1-9.7 HB2 MET 46 - HG2 MET 113 far 0 100 0 - 9.7-12.7 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 4 assignments used, quality = 1.00: * HG3 MET 113 + HG2 MET 113 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 120 - HG2 MET 113 far 0 76 0 - 7.1-9.0 HE2 LYS 114 - HG2 MET 113 far 0 92 0 - 8.2-9.2 HB3 MET 46 - HG2 MET 113 far 0 73 0 - 9.7-11.1 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 2 assignments used, quality = 1.00: * QE MET 113 + HG2 MET 113 OK 100 100 100 100 3.3-3.4 3.3=100 HB2 GLN 111 - HG2 MET 113 far 0 97 0 - 9.1-9.7 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 4.1-4.4 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 2.7-2.9 3.7=100 HA LYS 114 - HG3 MET 113 far 0 100 0 - 6.0-6.4 HB3 SER 127 - HG3 MET 113 far 0 100 0 - 8.5-9.1 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 2 assignments used, quality = 1.00: * HB2 MET 113 + HG3 MET 113 OK 100 100 100 100 2.9-3.0 3.0=100 HG2 PRO 129 - HG3 MET 113 far 0 90 0 - 9.1-10.1 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 2.3-2.3 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 96 0 - 7.5-9.9 HG3 GLU 120 - HG3 MET 113 far 0 87 0 - 8.6-9.8 HG2 GLU 131 - HG3 MET 113 far 0 100 0 - 8.9-9.3 HG3 PRO 129 - HG3 MET 113 far 0 99 0 - 9.4-10.4 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 2.3-2.3 3.0=100 HG2 GLU 131 - HG3 MET 113 far 0 76 0 - 8.9-9.3 HG3 PRO 129 - HG3 MET 113 far 0 96 0 - 9.4-10.4 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 2 assignments used, quality = 1.00: * QE MET 113 + HG3 MET 113 OK 100 100 100 100 2.5-2.8 3.3=100 HB2 GLN 111 - HG3 MET 113 far 0 97 0 - 8.9-9.8 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 3.7-4.0 7388=100, 7384/3724=97...(17) Violated in 0 structures by 0.00 A. Peak 3723 from aliabs.peaks (4.00, 2.00, 15.64 ppm; 3.23 A): 0 out of 5 assignments used, quality = 0.00: ! HA MET 113 - QE MET 113 far 0 100 0 - 4.1-4.2 HA LYS 114 - QE MET 113 far 0 100 0 - 5.4-5.9 HB3 SER 127 - QE MET 113 far 0 100 0 - 8.7-9.2 HB3 SER 138 - QE MET 113 far 0 100 0 - 9.3-9.6 HB2 SER 103 - QE MET 113 far 0 93 0 - 9.8-10.7 Violated in 20 structures by 0.82 A. Peak 3724 from aliabs.peaks (2.19, 2.00, 15.64 ppm; 2.70 A): 1 out of 3 assignments used, quality = 0.96: * HB2 MET 113 + QE MET 113 OK 96 100 100 96 2.1-2.5 1.8/3725=61, 3.0/3727=38...(12) HG2 PRO 129 - QE MET 113 far 0 90 0 - 9.6-10.1 HB3 PRO 57 - QE MET 113 far 0 100 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 3725 from aliabs.peaks (2.27, 2.00, 15.64 ppm; 2.88 A): 1 out of 6 assignments used, quality = 0.98: * HB3 MET 113 + QE MET 113 OK 98 100 100 98 2.0-2.2 1.8/3724=72, 3704=46...(10) HG2 MET 113 - QE MET 113 far 0 83 0 - 3.3-3.4 HG2 GLU 131 - QE MET 113 far 0 100 0 - 8.2-8.7 HG2 GLU 120 - QE MET 113 far 0 96 0 - 8.4-10.7 HG3 GLU 120 - QE MET 113 far 0 87 0 - 9.5-10.7 HG3 PRO 129 - QE MET 113 far 0 99 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 3726 from aliabs.peaks (2.25, 2.00, 15.64 ppm; 3.06 A): 2 out of 4 assignments used, quality = 0.86: HB3 MET 113 + QE MET 113 OK 82 83 100 99 2.0-2.2 1.8/3724=78, 3.0/3727=49...(10) * HG2 MET 113 + QE MET 113 OK 25 100 25 100 3.3-3.4 3.3=76, 1.8/3727=70...(15) HG2 GLU 131 - QE MET 113 far 0 76 0 - 8.2-8.7 HG3 PRO 129 - QE MET 113 far 0 96 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 3727 from aliabs.peaks (2.75, 2.00, 15.64 ppm; 3.00 A): 1 out of 4 assignments used, quality = 0.99: * HG3 MET 113 + QE MET 113 OK 99 100 100 99 2.5-2.8 3.3=72, 3.0/3724=52...(14) HE2 LYS 114 - QE MET 113 far 0 92 0 - 6.7-8.2 HB3 GLU 120 - QE MET 113 far 0 76 0 - 8.4-9.7 HB3 ASP 137 - QE MET 113 far 0 97 0 - 8.5-9.0 Violated in 0 structures by 0.00 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 4.7-5.0 7398/3724=100...(13) 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 2 assignments used, quality = 1.00: * H LYS 114 + HA LYS 114 OK 100 100 100 100 2.8-2.9 3.0=100 H GLY 77 + HA GLU 75 OK 21 22 100 97 3.8-4.1 8622/2.9=77, 6820/3.6=62...(5) 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): 1 out of 11 assignments used, quality = 1.00: * HB2 LYS 114 + HA LYS 114 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 MET 68 - HA LEU 69 far 0 48 0 - 4.3-4.5 HB VAL 71 - HA LEU 69 far 0 57 0 - 5.3-5.5 HB2 LEU 95 - HA LEU 69 far 0 57 0 - 5.6-6.0 HG2 ARG 124 - HA GLU 75 far 0 36 0 - 7.0-7.8 HB VAL 71 - HA GLU 75 far 0 30 0 - 7.7-8.0 HB3 LEU 64 - HA LEU 69 far 0 46 0 - 8.4-8.8 HG2 ARG 124 - HA GLU 122 far 0 71 0 - 8.8-9.1 HB2 LEU 87 - HA LEU 69 far 0 32 0 - 9.2-12.6 HG13 ILE 136 - HA LYS 114 far 0 90 0 - 9.8-10.8 HB2 PRO 57 - HA LYS 114 far 0 99 0 - 9.9-10.8 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 8 assignments used, quality = 1.00: * HB3 LYS 114 + HA LYS 114 OK 100 100 100 100 2.3-2.7 3.0=100 HG12 ILE 91 - HA LEU 69 far 0 57 0 - 6.2-6.6 HB3 LYS 123 - HA GLU 122 far 0 72 0 - 6.5-6.6 HB2 LYS 76 - HA GLU 75 far 0 24 0 - 6.6-6.6 HB3 LEU 66 - HA LEU 69 far 0 60 0 - 7.0-7.2 HG LEU 126 - HA GLU 75 far 0 34 0 - 7.8-8.3 HG LEU 126 - HA GLU 122 far 0 68 0 - 8.5-9.1 HB2 LYS 76 - HA LEU 69 far 0 46 0 - 9.8-10.2 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 2.6-3.6 3.6=100 QG2 VAL 82 - HA LEU 69 far 0 63 0 - 6.3-6.7 QG2 VAL 82 - HA GLU 75 far 0 33 0 - 6.6-6.8 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 9 assignments used, quality = 1.00: * HG3 LYS 114 + HA LYS 114 OK 100 100 100 100 2.2-2.9 3777=100, 7407/3.0=53...(16) QG2 THR 110 - HA LYS 114 far 0 97 0 - 5.1-5.7 HG13 ILE 91 - HA LEU 69 far 0 63 0 - 5.1-5.6 QG2 VAL 53 - HA LYS 114 far 0 68 0 - 6.1-7.3 QD2 LEU 116 - HA LEU 69 far 0 49 0 - 6.5-6.8 HB2 LEU 116 - HA LEU 69 far 0 68 0 - 7.0-7.2 QD2 LEU 116 - HA LYS 114 far 0 83 0 - 7.5-8.1 HB2 LEU 116 - HA LYS 114 far 0 100 0 - 7.5-7.9 HG13 ILE 91 - HA GLU 75 far 0 33 0 - 9.7-9.8 Violated in 0 structures by 0.00 A. Peak 3736 from aliabs.peaks (1.42, 4.00, 58.65 ppm; 4.97 A increased from 3.98 A): 1 out of 6 assignments used, quality = 1.00: * HD2 LYS 114 + HA LYS 114 OK 100 100 100 100 4.4-5.0 4.8=100 HG12 ILE 91 - HA LEU 69 far 0 57 0 - 6.2-6.6 HB3 LYS 123 - HA GLU 122 far 0 40 0 - 6.5-6.6 HG LEU 116 - HA LEU 69 far 0 48 0 - 7.2-7.8 HG LEU 116 - HA LYS 114 far 0 81 0 - 7.4-7.8 HG2 ARG 49 - HA LYS 114 far 0 63 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 3737 from aliabs.peaks (1.49, 4.00, 58.65 ppm; 4.32 A increased from 3.84 A): 1 out of 9 assignments used, quality = 1.00: * HD3 LYS 114 + HA LYS 114 OK 100 100 100 100 3.8-4.5 3799=87, 2.9/3777=81...(26) HB2 LYS 123 - HA GLU 122 far 0 47 0 - 5.9-6.2 HB2 LYS 76 - HA GLU 75 far 0 29 0 - 6.6-6.6 HB3 LEU 66 - HA LEU 69 far 0 41 0 - 7.0-7.2 HB3 LEU 29 - HA LEU 69 far 0 65 0 - 8.4-9.3 HG LEU 126 - HA GLU 122 far 0 36 0 - 8.5-9.1 HG3 PRO 57 - HA LEU 69 far 0 35 0 - 9.3-9.8 HG3 PRO 57 - HA LYS 114 far 0 63 0 - 9.5-10.3 HB2 LYS 76 - HA LEU 69 far 0 55 0 - 9.8-10.2 Violated in 2 structures by 0.02 A. Peak 3738 from aliabs.peaks (2.76, 4.00, 58.65 ppm; 5.14 A increased from 4.11 A): 1 out of 11 assignments used, quality = 1.00: * HE2 LYS 114 + HA LYS 114 OK 100 100 100 100 4.1-5.2 3811/3.0=89, 1.8/3821=89...(15) HG3 MET 113 - HA LYS 114 far 0 92 0 - 6.0-6.4 HE3 LYS 76 - HA GLU 75 far 0 36 0 - 6.8-8.5 HE2 LYS 76 - HA GLU 75 far 0 35 0 - 7.0-8.1 HB3 TYR 119 - HA GLU 122 far 0 56 0 - 7.7-8.1 HG3 GLN 111 - HA LYS 114 far 0 81 0 - 8.1-8.8 HE2 LYS 76 - HA LEU 69 far 0 65 0 - 8.3-10.8 HE3 LYS 76 - HA LEU 69 far 0 68 0 - 9.2-11.1 HB3 TYR 119 - HA LYS 114 far 0 87 0 - 9.4-10.3 HB2 ASN 54 - HA LYS 114 far 0 85 0 - 9.7-13.8 HG3 GLN 111 - HA LEU 69 far 0 48 0 - 10.0-11.0 Violated in 1 structures by 0.00 A. Peak 3739 from aliabs.peaks (2.82, 4.00, 58.65 ppm; 4.64 A increased from 4.37 A): 1 out of 3 assignments used, quality = 1.00: * HE3 LYS 114 + HA LYS 114 OK 100 100 100 100 2.5-4.6 3821=93, 3825/3777=78...(22) HB2 ASN 128 - HA GLU 122 far 0 59 0 - 8.7-10.1 HB3 ASN 54 - HA LYS 114 far 0 71 0 - 9.6-12.6 Violated in 0 structures by 0.00 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 3.4-3.6 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 2.5-2.9 3614=100, 3615/1.8=91...(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 2 assignments used, quality = 1.00: * HA LYS 114 + HB2 LYS 114 OK 100 100 100 100 3.0-3.0 3.0=100 HA MET 113 - HB2 LYS 114 far 0 100 0 - 5.5-6.0 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 - 8.7-9.7 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): 1 out of 5 assignments used, quality = 1.00: * HG3 LYS 114 + HB2 LYS 114 OK 100 100 100 100 2.7-3.0 2.9=100 QG2 THR 110 - HB2 LYS 114 far 0 97 0 - 4.3-5.0 QG2 VAL 53 - HB2 LYS 114 far 0 68 0 - 5.4-6.9 HB2 LEU 116 - HB2 LYS 114 far 0 100 0 - 6.7-7.9 QD2 LEU 116 - HB2 LYS 114 far 0 83 0 - 6.8-7.6 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 3.1-3.7 3.6=100 HG LEU 116 - HB2 LYS 114 far 0 81 0 - 6.2-7.1 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 2.4-4.1 3.6=100 HG3 PRO 57 - HB2 LYS 114 far 0 63 0 - 6.5-7.4 HB3 LEU 66 - HB2 LYS 114 far 0 71 0 - 8.7-9.7 Violated in 3 structures by 0.03 A. Peak 3750 from aliabs.peaks (2.76, 1.65, 33.25 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 114 + HB2 LYS 114 OK 100 100 100 100 2.1-4.1 4.9=100 HG3 GLN 111 + HB2 LYS 114 OK 79 81 100 98 5.6-6.3 3.9/3741=96...(3) HG3 MET 113 - HB2 LYS 114 far 0 92 0 - 7.5-7.9 HB2 ASN 54 - HB2 LYS 114 far 0 85 0 - 9.1-12.8 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 2.0-3.5 4.9=100 HB3 ASN 54 - HB2 LYS 114 far 0 71 0 - 8.6-11.3 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 2.3-3.1 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 4.0-4.5 3615=100, 3741/1.8=81...(12) Violated in 3 structures by 0.01 A. Peak 3755 from aliabs.peaks (4.00, 1.45, 33.25 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 114 + HB3 LYS 114 OK 100 100 100 100 2.3-2.7 3.0=100 HA MET 113 - HB3 LYS 114 far 0 100 0 - 6.5-6.6 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 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 99 0 - 7.8-9.3 HB3 LEU 64 - HB3 LYS 114 far 0 78 0 - 9.5-11.0 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 2.3-3.0 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): 1 out of 5 assignments used, quality = 1.00: * HG3 LYS 114 + HB3 LYS 114 OK 100 100 100 100 2.3-3.0 2.9=100 QG2 THR 110 - HB3 LYS 114 far 0 97 0 - 5.1-5.5 QG2 VAL 53 - HB3 LYS 114 far 0 68 0 - 5.3-6.3 QD2 LEU 116 - HB3 LYS 114 far 0 83 0 - 7.4-8.3 HB2 LEU 116 - HB3 LYS 114 far 0 100 0 - 7.8-9.0 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 2.6-3.8 3.6=100 HG LEU 116 - HB3 LYS 114 far 0 81 0 - 7.0-8.3 HG2 ARG 49 - HB3 LYS 114 far 0 63 0 - 9.4-10.9 Violated in 0 structures by 0.00 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 2.7-3.7 3.6=100 HG3 PRO 57 - HB3 LYS 114 far 0 63 0 - 7.4-9.0 HB3 LEU 66 - HB3 LYS 114 far 0 71 0 - 9.5-10.7 Violated in 0 structures by 0.00 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 1.9-2.5 4.9=100 HB3 ASN 54 - HB3 LYS 114 far 0 71 0 - 7.6-10.6 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 3.2-4.2 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): 1 out of 8 assignments used, quality = 1.00: * HA LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.6-3.6 3.6=100 HA GLU 81 - QG2 VAL 82 far 0 49 0 - 4.9-5.1 HA MET 113 - HG2 LYS 114 far 0 100 0 - 5.1-7.2 HA LEU 69 - QG2 VAL 82 far 0 87 0 - 6.3-6.7 HA GLU 75 - QG2 VAL 82 far 0 71 0 - 6.6-6.8 HB3 SER 127 - QG2 VAL 82 far 0 90 0 - 8.4-8.7 HA MET 113 - QG2 VAL 82 far 0 90 0 - 9.1-9.6 HB THR 107 - HG2 LYS 114 far 0 63 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 3767 from aliabs.peaks (1.65, 0.45, 24.49 ppm; 3.61 A): 1 out of 10 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 far 5 46 10 - 2.4-5.2 HG2 ARG 89 - QG2 VAL 82 far 0 79 0 - 7.0-9.5 HB2 PRO 57 - HG2 LYS 114 far 0 99 0 - 7.1-9.7 HB VAL 71 - QG2 VAL 82 far 0 79 0 - 8.2-8.6 HG2 ARG 124 - QG2 VAL 82 far 0 90 0 - 8.3-9.3 HG13 ILE 136 - HG2 LYS 114 far 0 90 0 - 8.6-10.8 HB2 MET 68 - QG2 VAL 82 far 0 67 0 - 9.0-9.4 HB3 LEU 64 - HG2 LYS 114 far 0 78 0 - 9.2-11.7 HG13 ILE 136 - QG2 VAL 82 far 0 77 0 - 9.3-9.8 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 5 assignments used, quality = 1.00: * HB3 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 3.1-3.6 2.1/8813=75...(25) HB2 LYS 76 + QG2 VAL 82 OK 65 65 100 100 2.4-2.8 1.8/8801=76...(19) HG3 LYS 86 - QG2 VAL 82 far 0 85 0 - 7.6-7.9 HG LEU 126 - QG2 VAL 82 far 0 86 0 - 8.2-8.5 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 85 100 100 2.4-3.1 2.1/8813=51...(24) QG2 THR 110 + HG2 LYS 114 OK 72 97 95 78 2.7-4.2 9290/2.9=35...(7) QG2 VAL 53 - HG2 LYS 114 far 0 68 0 - 7.3-8.5 HB2 LEU 116 - HG2 LYS 114 far 0 100 0 - 7.8-9.5 HB2 LEU 116 - QG2 VAL 82 far 0 91 0 - 8.0-8.5 QD2 LEU 116 - HG2 LYS 114 far 0 83 0 - 8.4-9.3 QD2 LEU 116 - QG2 VAL 82 far 0 69 0 - 8.7-9.1 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 4 assignments used, quality = 1.00: * HD2 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.2-2.6 2.9=100 HG12 ILE 91 + QG2 VAL 82 OK 79 79 100 100 3.1-3.6 2.1/8813=63...(25) HG LEU 116 - HG2 LYS 114 far 0 81 0 - 7.9-9.1 HG LEU 116 - QG2 VAL 82 far 0 67 0 - 9.7-10.4 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 5 assignments used, quality = 1.00: * HD3 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 LYS 76 + QG2 VAL 82 OK 77 77 100 100 2.4-2.8 1.8/8801=67, 3.0/8800=44...(19) HG3 PRO 57 - HG2 LYS 114 far 0 63 0 - 7.2-9.7 HG3 LYS 86 - QG2 VAL 82 far 0 51 0 - 7.6-7.9 HG LEU 126 - QG2 VAL 82 far 0 49 0 - 8.2-8.5 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 8 assignments used, quality = 1.00: * HE2 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.7-4.0 3.7=100 HE3 LYS 76 + QG2 VAL 82 OK 58 90 65 100 4.2-5.7 3.9/11568=59...(14) HE2 LYS 76 + QG2 VAL 82 OK 26 88 30 99 4.3-5.2 3.9/11568=59...(14) HG3 GLN 111 - HG2 LYS 114 far 0 81 0 - 4.7-7.7 HG3 MET 113 - HG2 LYS 114 far 0 92 0 - 5.9-8.5 HB3 ASN 84 - QG2 VAL 82 far 0 49 0 - 7.1-7.5 HG3 MET 113 - QG2 VAL 82 far 0 79 0 - 8.8-9.8 HB2 ASN 54 - HG2 LYS 114 far 0 85 0 - 9.9-14.7 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 4 assignments used, quality = 1.00: * HE3 LYS 114 + HG2 LYS 114 OK 100 100 100 100 2.5-3.7 3.7=100 HB3 ASN 84 - QG2 VAL 82 far 0 54 0 - 7.1-7.5 HB3 ASN 54 - HG2 LYS 114 far 0 71 0 - 8.4-13.1 HB2 ASN 139 - QG2 VAL 82 far 0 87 0 - 10.0-10.5 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 2.2-2.9 3.6=100 HA MET 113 - HG3 LYS 114 far 0 100 0 - 5.2-6.7 Violated in 0 structures by 0.00 A. Peak 3778 from aliabs.peaks (1.65, 1.05, 24.49 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.7-3.0 2.9=100 HB2 PRO 57 - HG3 LYS 114 far 0 99 0 - 8.7-10.1 HG13 ILE 136 - HG3 LYS 114 far 0 90 0 - 8.9-10.1 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 1 assignment used, quality = 1.00: * HB3 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.3-3.0 2.9=100 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 2 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 - 8.6-9.5 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 2 assignments used, quality = 1.00: * HD3 LYS 114 + HG3 LYS 114 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 PRO 57 - HG3 LYS 114 far 0 63 0 - 8.8-10.2 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 4 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 0 92 0 - 6.1-7.7 HG3 GLN 111 - HG3 LYS 114 far 0 81 0 - 6.4-8.1 HB2 ASN 54 - HG3 LYS 114 far 0 85 0 - 10.0-14.3 Violated in 1 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 2.6-3.6 3.7=100 HB3 ASN 54 - HG3 LYS 114 far 0 71 0 - 9.0-13.1 Violated in 0 structures by 0.00 A. Peak 3788 from aliabs.peaks (4.00, 1.42, 29.04 ppm; 5.08 A increased from 4.27 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 114 + HD2 LYS 114 OK 100 100 100 100 4.4-5.0 4.8=100 HA MET 113 - HD2 LYS 114 far 0 100 0 - 7.5-8.3 HB THR 107 - HD2 LYS 114 far 0 63 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 3789 from aliabs.peaks (1.65, 1.42, 29.04 ppm; 3.81 A increased from 3.38 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 114 + HD2 LYS 114 OK 100 100 100 100 3.1-3.7 3.6=100 HB2 PRO 57 - HD2 LYS 114 far 0 99 0 - 6.8-8.7 HB3 LEU 64 - HD2 LYS 114 far 0 78 0 - 9.3-11.3 HG13 ILE 136 - HD2 LYS 114 far 0 90 0 - 9.4-11.6 Violated in 0 structures by 0.00 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 2.6-3.8 3.6=100 Violated in 0 structures by 0.00 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 2.2-2.6 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 75 97 85 90 2.0-4.0 9290=58, 10638/1.8=49...(8) QG2 VAL 53 - HD2 LYS 114 far 0 68 0 - 7.7-9.2 QD2 LEU 116 - HD2 LYS 114 far 0 83 0 - 9.3-10.5 HB2 LEU 116 - HD2 LYS 114 far 0 100 0 - 9.9-10.9 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 - 7.2-9.3 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 - 4.9-6.7 HG3 MET 113 - HD2 LYS 114 far 0 92 0 - 8.1-9.6 HB2 ASN 54 - HD2 LYS 114 far 0 85 0 - 8.9-14.1 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 2.6-3.0 3.0=100 HB3 ASN 54 - HD2 LYS 114 far 0 71 0 - 7.8-12.6 Violated in 0 structures by 0.00 A. Peak 3799 from aliabs.peaks (4.00, 1.49, 29.04 ppm; 4.53 A increased from 4.03 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 114 + HD3 LYS 114 OK 100 100 100 100 3.8-4.5 3737=100, 3777/2.9=86...(27) HA MET 113 - HD3 LYS 114 far 0 100 0 - 6.4-8.2 HB THR 107 - HD3 LYS 114 far 0 63 0 - 8.5-12.0 Violated in 1 structures by 0.00 A. Peak 3800 from aliabs.peaks (1.65, 1.49, 29.04 ppm; 3.81 A increased from 3.38 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 114 + HD3 LYS 114 OK 100 100 100 100 2.4-4.1 3.6=100 HB2 PRO 57 - HD3 LYS 114 far 0 99 0 - 6.6-9.7 HG13 ILE 136 - HD3 LYS 114 far 0 90 0 - 8.7-11.7 HB3 LEU 64 - HD3 LYS 114 far 0 78 0 - 9.0-12.2 Violated in 3 structures by 0.04 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 2.7-3.7 3.6=100 Violated in 0 structures by 0.00 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 2.3-3.0 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 2.2-3.0 2.9=100 QG2 THR 110 + HD3 LYS 114 OK 49 97 55 92 2.1-4.0 10638=58, 9290/1.8=54...(8) QG2 VAL 53 - HD3 LYS 114 far 0 68 0 - 7.5-8.9 HB2 LEU 116 - HD3 LYS 114 far 0 100 0 - 8.7-11.3 QD2 LEU 116 - HD3 LYS 114 far 0 83 0 - 8.9-10.7 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 - 8.3-10.7 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 2.2-3.0 3.0=100 HG3 GLN 111 - HD3 LYS 114 far 0 81 0 - 4.5-7.8 HG3 MET 113 - HD3 LYS 114 far 0 92 0 - 7.3-9.3 HB2 ASN 54 - HD3 LYS 114 far 0 85 0 - 8.5-14.4 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 2.4-3.0 3.0=100 HB3 ASN 54 - HD3 LYS 114 far 0 71 0 - 8.2-13.0 Violated in 0 structures by 0.00 A. Peak 3809 from aliabs.peaks (7.38, 2.76, 41.80 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: * H LYS 114 + HE2 LYS 114 OK 100 100 100 100 4.2-5.8 7404/3811=100...(19) H ASP 41 + HB2 ASP 41 OK 92 92 100 100 2.2-2.5 3.8=100 H GLY 77 + HE2 LYS 76 OK 36 68 55 96 6.8-7.3 6820/7.4=47, 3.6/2247=46...(9) H GLY 77 - HE3 LYS 76 poor 15 73 20 - 5.3-7.4 Violated in 0 structures by 0.00 A. Peak 3810 from aliabs.peaks (4.00, 2.76, 41.80 ppm; 5.06 A increased from 4.26 A): 2 out of 11 assignments used, quality = 1.00: * HA LYS 114 + HE2 LYS 114 OK 100 100 100 100 4.1-5.2 3738=100, 3739/1.8=89...(15) HA GLU 37 + HB2 ASP 41 OK 38 59 100 64 3.9-4.9 6289/3.8=39, 4.9/796=34...(4) HA GLU 75 - HE3 LYS 76 far 0 84 0 - 6.8-8.5 HA GLU 75 - HE2 LYS 76 far 0 79 0 - 7.0-8.1 HA MET 113 - HE2 LYS 114 far 0 100 0 - 7.5-8.8 HA GLU 81 - HE3 LYS 76 far 0 60 0 - 8.0-11.1 HA LEU 69 - HE2 LYS 76 far 0 94 0 - 8.3-10.8 HB THR 107 - HE2 LYS 114 far 0 63 0 - 9.0-12.6 HA LEU 69 - HE3 LYS 76 far 0 98 0 - 9.2-11.1 HA GLU 81 - HE2 LYS 76 far 0 55 0 - 9.5-11.1 HA LYS 123 - HB2 ASP 41 far 0 49 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 3811 from aliabs.peaks (1.65, 2.76, 41.80 ppm; 3.77 A): 1 out of 13 assignments used, quality = 1.00: * HB2 LYS 114 + HE2 LYS 114 OK 100 100 100 100 2.1-4.1 3822/1.8=62, 3.0/3738=54...(19) HB2 LEU 87 - HE3 LYS 76 far 6 57 10 - 2.1-6.0 HB2 LEU 87 - HE2 LYS 76 far 5 52 10 - 3.4-6.5 HB2 PRO 57 - HE2 LYS 114 far 0 99 0 - 5.2-9.1 HG2 ARG 89 - HE3 LYS 76 far 0 91 0 - 5.8-9.7 HG2 ARG 89 - HE2 LYS 76 far 0 86 0 - 5.8-9.3 HB3 LEU 64 - HE2 LYS 114 far 0 78 0 - 7.6-11.6 HD2 LYS 48 - HB2 ASP 41 far 0 82 0 - 8.6-11.3 HD3 LYS 48 - HB2 ASP 41 far 0 68 0 - 8.8-10.1 HB VAL 71 - HE2 LYS 76 far 0 86 0 - 8.8-11.2 HB2 MET 68 - HE2 LYS 76 far 0 75 0 - 9.2-12.1 HD3 LYS 93 - HE2 LYS 76 far 0 88 0 - 9.7-11.8 HD3 LYS 93 - HE3 LYS 76 far 0 93 0 - 9.8-13.4 Violated in 3 structures by 0.03 A. Peak 3813 from aliabs.peaks (0.45, 2.76, 41.80 ppm; 3.86 A increased from 3.43 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 114 + HE2 LYS 114 OK 100 100 100 100 2.7-4.0 3.7=100 QG2 VAL 82 - HE3 LYS 76 far 10 97 10 - 4.2-5.7 QG2 VAL 82 - HE2 LYS 76 far 0 93 0 - 4.3-5.2 Violated in 3 structures by 0.02 A. Peak 3814 from aliabs.peaks (1.05, 2.76, 41.80 ppm; 3.91 A increased from 3.29 A): 1 out of 10 assignments used, quality = 1.00: * HG3 LYS 114 + HE2 LYS 114 OK 100 100 100 100 2.6-4.0 3.7=100 QG2 THR 110 - HE2 LYS 114 poor 19 97 20 - 3.5-5.6 HG13 ILE 91 - HE3 LYS 76 far 0 97 0 - 5.5-7.5 HG13 ILE 91 - HE2 LYS 76 far 0 93 0 - 5.6-7.1 QG2 VAL 53 - HE2 LYS 114 far 0 68 0 - 5.8-7.9 QD2 LEU 116 - HB2 ASP 41 far 0 73 0 - 7.5-9.1 QG2 VAL 53 - HB2 ASP 41 far 0 59 0 - 8.3-10.2 QD2 LEU 116 - HE2 LYS 114 far 0 83 0 - 8.5-10.0 HB2 LEU 116 - HE2 LYS 114 far 0 100 0 - 8.6-10.9 HG2 ARG 35 - HB2 ASP 41 far 0 94 0 - 9.6-10.9 Violated in 1 structures by 0.00 A. Peak 3815 from aliabs.peaks (1.42, 2.76, 41.80 ppm; 3.36 A): 1 out of 9 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 - HE3 LYS 76 far 0 91 0 - 4.5-6.7 HG12 ILE 91 - HE2 LYS 76 far 0 86 0 - 4.7-6.2 HG2 LYS 36 - HB2 ASP 41 far 0 68 0 - 7.0-9.6 HG LEU 116 - HE2 LYS 114 far 0 81 0 - 7.9-10.0 HB3 LYS 123 - HB2 ASP 41 far 0 57 0 - 8.4-10.4 HG3 LYS 93 - HE2 LYS 76 far 0 93 0 - 8.6-10.2 HG3 LYS 93 - HE3 LYS 76 far 0 97 0 - 9.1-11.8 HG2 LYS 48 - HB2 ASP 41 far 0 77 0 - 9.5-12.6 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 2.2-3.0 3.0=100 HB2 LYS 76 + HE3 LYS 76 OK 76 90 85 100 2.0-4.8 5.1=44, 3.0/2332=29...(40) HB2 LYS 76 + HE2 LYS 76 OK 25 85 30 100 3.4-4.7 5.1=44, 3.0/2332=29...(40) HG3 PRO 57 - HE2 LYS 114 far 0 63 0 - 5.3-9.2 HB2 LYS 123 - HB2 ASP 41 far 0 66 0 - 8.8-10.8 HG3 LYS 86 - HE3 LYS 76 far 0 62 0 - 9.3-11.6 HB3 LEU 66 - HE2 LYS 114 far 0 71 0 - 9.8-12.3 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 - 5.6-6.2 HB3 ASN 54 - HE2 LYS 114 far 0 71 0 - 6.2-11.0 HB3 ASN 84 - HE3 LYS 76 far 0 65 0 - 9.6-12.8 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 4.3-4.9 7407/3825=81...(17) Violated in 0 structures by 0.00 A. Peak 3821 from aliabs.peaks (4.00, 2.82, 41.80 ppm; 4.78 A increased from 4.50 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 114 + HE3 LYS 114 OK 100 100 100 100 2.5-4.6 3739=100, 3738/1.8=95...(22) HA MET 113 - HE3 LYS 114 far 0 100 0 - 7.2-8.1 Violated in 0 structures by 0.00 A. Peak 3822 from aliabs.peaks (1.65, 2.82, 41.80 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 114 + HE3 LYS 114 OK 100 100 100 100 2.0-3.5 3811/1.8=88, 2.9/3825=74...(19) HB2 PRO 57 - HE3 LYS 114 far 0 99 0 - 6.3-9.9 HB3 LEU 64 - HE3 LYS 114 far 0 78 0 - 8.3-12.2 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 2.5-3.7 3.7=97, 1.8/3825=74...(13) Violated in 1 structures by 0.00 A. Peak 3825 from aliabs.peaks (1.05, 2.82, 41.80 ppm; 3.64 A increased from 3.43 A): 1 out of 5 assignments used, quality = 1.00: * HG3 LYS 114 + HE3 LYS 114 OK 100 100 100 100 2.6-3.6 3.7=97, 1.8/3824=73...(13) QG2 THR 110 - HE3 LYS 114 far 0 97 0 - 4.1-5.4 QG2 VAL 53 - HE3 LYS 114 far 0 68 0 - 5.9-7.0 QD2 LEU 116 - HE3 LYS 114 far 0 83 0 - 8.4-9.3 HB2 LEU 116 - HE3 LYS 114 far 0 100 0 - 8.7-10.1 Violated in 0 structures by 0.00 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 2.6-3.0 3.0=100 HG LEU 116 - HE3 LYS 114 far 0 81 0 - 7.8-9.3 HG2 ARG 49 - HE3 LYS 114 far 0 63 0 - 9.7-12.6 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 2.4-3.0 3.0=100 HG3 PRO 57 - HE3 LYS 114 far 0 63 0 - 6.1-9.9 HB3 LEU 66 - HE3 LYS 114 far 0 71 0 - 9.8-12.1 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 4 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 0 81 0 - 5.2-8.7 HB2 ASN 54 - HE3 LYS 114 far 0 85 0 - 7.9-11.8 HG3 MET 113 - HE3 LYS 114 far 0 92 0 - 8.4-10.0 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 2.5-3.0 2.9=100 HB2 TYR 119 - HA TYR 115 far 0 93 0 - 7.2-7.6 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 - 8.7-9.9 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 3.1-3.3 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 2.6-3.7 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 2.5-3.0 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 0 100 0 - 8.2-10.3 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 2.3-2.7 2.5=100 H PHE 67 - HB2 TYR 115 far 0 100 0 - 7.6-8.3 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 2 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 - 7.3-8.1 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 2.3-2.7 2.5=100 H PHE 67 - HB3 TYR 115 far 0 100 0 - 7.8-9.0 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 5 assignments used, quality = 1.00: * HB2 LEU 116 + HA LEU 116 OK 100 100 100 100 3.0-3.0 3.0=100 QD2 LEU 116 + HA LEU 116 OK 81 81 100 100 2.1-2.5 3.9=100 QG2 VAL 53 + HA ARG 55 OK 38 48 85 93 6.0-7.2 ~10618=86, ~8239=49 QG2 VAL 53 - HA LEU 116 poor 17 65 100 27 5.6-6.3 9862/3857=23, 3884/3.6=2 HG3 LYS 114 - HA LEU 116 far 0 100 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 3859 from aliabs.peaks (1.01, 4.72, 54.64 ppm; 6.80 A): 5 out of 6 assignments used, quality = 1.00: * QD1 LEU 116 + HA LEU 116 OK 100 100 100 100 3.9-4.0 4.0=100 QD2 LEU 69 + HA LEU 116 OK 65 93 100 70 6.2-6.7 3867/3.0=36, 3875/3.0=26...(5) QD2 LEU 116 + HA LEU 116 OK 63 63 100 100 2.1-2.5 3.9=100 QG2 VAL 53 + HA ARG 55 OK 46 59 85 93 6.0-7.2 ~10618=86, ~8239=49 QG2 VAL 53 + HA LEU 116 OK 27 78 100 34 5.6-6.3 9862/3857=29, 3875/3.0=4 QD1 LEU 29 - HA LEU 116 far 0 63 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 3860 from aliabs.peaks (1.03, 4.72, 54.64 ppm; 6.80 A): 6 out of 7 assignments used, quality = 1.00: * QD2 LEU 116 + HA LEU 116 OK 100 100 100 100 2.1-2.5 3.9=100 HB2 LEU 116 + HA LEU 116 OK 81 81 100 100 3.0-3.0 3.0=100 QG2 VAL 53 + HA ARG 55 OK 65 82 85 93 6.0-7.2 ~10618=86, ~8239=49 QD1 LEU 116 + HA LEU 116 OK 63 63 100 100 3.9-4.0 4.0=100 QD2 LEU 69 + HA LEU 116 OK 62 93 100 67 6.2-6.7 3888/4.0=25, 3884/3.6=25...(5) QG2 VAL 53 + HA LEU 116 OK 41 99 100 41 5.6-6.3 9862/3857=36, 3884/3.6=4 HG3 LYS 114 - HA LEU 116 far 0 83 0 - 8.9-9.7 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 3.0-3.0 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): 1 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 far 5 92 5 - 5.3-6.3 QD2 LEU 64 - HB2 LEU 116 far 0 85 0 - 5.9-6.6 QD1 LEU 126 - HB2 LEU 116 far 0 71 0 - 7.0-8.5 QD2 LEU 39 - HB2 LEU 116 far 0 73 0 - 7.3-7.7 QD1 ILE 83 - HB2 LEU 116 far 0 98 0 - 7.6-8.2 QD1 ILE 56 - HB2 LEU 116 far 0 73 0 - 9.3-11.1 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 5 assignments used, quality = 1.00: * QD1 LEU 116 + HB2 LEU 116 OK 100 100 100 100 2.2-2.3 3.1=100 QD2 LEU 69 + HB2 LEU 116 OK 92 93 100 99 3.9-4.5 ~10296=41, ~10228=40...(23) QD2 LEU 116 + HB2 LEU 116 OK 63 63 100 100 3.2-3.2 3.2=100 QG2 VAL 53 - HB2 LEU 116 far 0 78 0 - 6.8-7.7 QD1 LEU 29 - HB2 LEU 116 far 0 63 0 - 8.8-9.5 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 3.6-3.7 3.9=100 H TYR 117 + HB3 LEU 116 OK 73 73 100 100 4.0-4.4 4.5=100 H GLU 75 - HB3 LEU 116 far 0 68 0 - 9.8-10.2 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 2.3-2.4 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 4 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 2.1-2.4 3.2=100 QG2 VAL 53 - HB3 LEU 116 far 0 65 0 - 6.8-7.7 HG13 ILE 91 - HB3 LEU 116 far 0 98 0 - 9.9-10.5 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 5 assignments used, quality = 1.00: * QD1 LEU 116 + HB3 LEU 116 OK 100 100 100 100 2.3-2.5 3.1=100 QD2 LEU 69 + HB3 LEU 116 OK 93 93 100 100 5.0-5.7 ~10296=84, ~10228=83...(23) QD2 LEU 116 + HB3 LEU 116 OK 63 63 100 100 2.1-2.4 3.2=100 QG2 VAL 53 - HB3 LEU 116 poor 13 78 45 36 6.8-7.7 8155/8156=14...(6) QD1 LEU 29 - HB3 LEU 116 far 0 63 0 - 8.7-9.4 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 5 assignments used, quality = 1.00: * QD2 LEU 116 + HB3 LEU 116 OK 100 100 100 100 2.1-2.4 3.2=100 QD2 LEU 69 + HB3 LEU 116 OK 93 93 100 100 5.0-5.7 ~10296=79, ~10228=78...(23) 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 2.3-2.5 3.1=100 QG2 VAL 53 - HB3 LEU 116 far 0 99 0 - 6.8-7.7 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 4.0-4.4 4.5=100 H LEU 116 + HB3 LEU 116 OK 73 73 100 100 3.6-3.7 3.9=100 H GLU 75 - HB3 LEU 116 far 0 100 0 - 9.8-10.2 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 7 assignments used, quality = 1.00: * HB2 LEU 116 + HG LEU 116 OK 100 100 100 100 2.5-2.6 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 7 65 10 - 4.8-6.0 QG2 VAL 53 - HG2 ARG 49 far 0 59 0 - 6.6-7.3 HG3 LYS 114 - HG LEU 116 far 0 100 0 - 8.6-9.5 QD2 LEU 116 - HG2 ARG 49 far 0 74 0 - 8.8-9.7 QG2 THR 110 - HG LEU 116 far 0 97 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 3881 from aliabs.peaks (0.67, 1.40, 26.69 ppm; 4.33 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 116 + HG LEU 116 OK 100 100 100 100 3.0-3.0 3.0=100 QD2 LEU 66 + HG LEU 116 OK 92 92 100 100 3.1-4.6 9900/2.1=80, ~9393=61...(23) QD2 LEU 64 - HG LEU 116 far 0 85 0 - 5.0-5.8 QD2 LEU 39 - HG LEU 116 far 0 73 0 - 5.6-6.0 QD1 ILE 56 - HG LEU 116 far 0 73 0 - 7.2-9.1 QD1 LEU 126 - HG LEU 116 far 0 71 0 - 8.9-10.4 QD1 ILE 83 - HG LEU 116 far 0 98 0 - 9.3-10.2 QD2 LEU 66 - HG2 ARG 49 far 0 85 0 - 9.9-12.7 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 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 63 63 100 100 2.1-2.1 2.1=100 QD2 LEU 69 + HG LEU 116 OK 46 93 50 99 3.8-4.4 ~10296=38, ~10228=37...(26) QG2 VAL 53 - HG LEU 116 far 0 78 0 - 4.8-6.0 QG2 VAL 53 - HG2 ARG 49 far 0 71 0 - 6.6-7.3 QD1 LEU 29 - HG LEU 116 far 0 63 0 - 7.5-8.1 QD2 LEU 116 - HG2 ARG 49 far 0 57 0 - 8.8-9.7 HB2 LEU 39 - HG LEU 116 far 0 68 0 - 10.0-10.6 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 9 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 3.8-4.4 ~10296=60, ~10228=58...(26) HB2 LEU 116 + HG LEU 116 OK 81 81 100 100 2.5-2.6 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 15 99 25 58 4.8-6.0 9862/3881=34...(5) QG2 VAL 53 - HG2 ARG 49 far 0 95 0 - 6.6-7.3 HG3 LYS 114 - HG LEU 116 far 0 83 0 - 8.6-9.5 QD2 LEU 116 - HG2 ARG 49 far 0 96 0 - 8.8-9.7 QG2 THR 110 - HG LEU 116 far 0 97 0 - 9.2-9.6 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 3.3-3.7 4.6=100 H TYR 117 + QD1 LEU 116 OK 72 73 100 98 5.6-5.7 7454/2.1=61, 4.5/7445=47...(9) H GLU 75 - QD1 LEU 116 far 0 68 0 - 7.7-8.5 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 3.9-4.0 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 2.2-2.3 3.1=100 QD2 LEU 116 + QD1 LEU 116 OK 81 81 100 100 2.0-2.1 2.1=100 QG2 VAL 53 - QD1 LEU 116 far 0 65 0 - 5.4-6.5 HG13 ILE 91 - QD1 LEU 116 far 0 98 0 - 7.1-7.6 HG2 ARG 35 - QD1 LEU 116 far 0 100 0 - 8.1-10.2 QG2 THR 110 - QD1 LEU 116 far 0 97 0 - 8.3-8.9 HG3 LYS 114 - QD1 LEU 116 far 0 100 0 - 8.4-9.7 Violated in 0 structures by 0.00 A. Peak 3889 from aliabs.peaks (0.67, 1.01, 27.97 ppm; 3.41 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LEU 116 + QD1 LEU 116 OK 100 100 100 100 2.3-2.5 3.1=100 QD2 LEU 66 + QD1 LEU 116 OK 46 92 50 100 3.3-4.1 2.1/9393=69, 9900/2.1=59...(23) QD2 LEU 64 - QD1 LEU 116 far 0 85 0 - 4.0-4.6 QD2 LEU 39 - QD1 LEU 116 far 0 73 0 - 4.4-4.8 QD1 LEU 126 - QD1 LEU 116 far 0 71 0 - 6.4-7.8 QD1 ILE 56 - QD1 LEU 116 far 0 73 0 - 6.5-8.0 QD1 ILE 83 - QD1 LEU 116 far 0 98 0 - 7.6-8.1 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 7 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 81 83 100 98 3.0-3.2 3.2/10296=38...(25) HB3 LEU 39 - QD1 LEU 116 far 0 65 0 - 7.4-8.0 HB VAL 82 - QD1 LEU 116 far 0 96 0 - 8.2-8.9 HB2 ARG 109 - QD1 LEU 116 far 0 93 0 - 8.6-9.5 HD2 LYS 114 - QD1 LEU 116 far 0 81 0 - 9.0-10.2 HB2 ARG 35 - QD1 LEU 116 far 0 100 0 - 9.9-10.9 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): 1 out of 3 assignments used, quality = 0.73: H LEU 116 + QD1 LEU 116 OK 73 73 100 100 3.3-3.7 4.6=100 ! H TYR 117 - QD1 LEU 116 far 0 100 0 - 5.6-5.7 H GLU 75 - QD1 LEU 116 far 0 100 0 - 7.7-8.5 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 3.1-3.5 5.0=100 H TYR 117 + QD2 LEU 116 OK 73 73 100 99 4.2-4.6 7454=48, 4.5/3897=47...(15) H GLU 75 - QD2 LEU 116 far 0 68 0 - 9.3-9.9 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 1 assignment used, quality = 1.00: * HA LEU 116 + QD2 LEU 116 OK 100 100 100 100 2.1-2.5 3.9=100 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): 2 out of 7 assignments used, quality = 1.00: * HB3 LEU 116 + QD2 LEU 116 OK 100 100 100 100 2.1-2.4 3.2=100 QD2 LEU 66 + QD2 LEU 116 OK 83 92 90 100 2.8-4.5 9900=46, 3.1/11090=40...(32) QD2 LEU 39 - QD2 LEU 116 far 0 73 0 - 3.7-3.9 QD2 LEU 64 - QD2 LEU 116 far 0 85 0 - 5.5-6.1 QD1 ILE 56 - QD2 LEU 116 far 0 73 0 - 6.1-7.6 QD1 LEU 126 - QD2 LEU 116 far 0 71 0 - 7.1-8.2 QD1 ILE 83 - QD2 LEU 116 far 0 98 0 - 9.0-9.4 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 6 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 83 0 - 5.1-5.3 HB3 LEU 39 - QD2 LEU 116 far 0 65 0 - 6.0-6.6 HG2 ARG 49 - QD2 LEU 116 far 0 99 0 - 8.8-9.7 HD2 LYS 114 - QD2 LEU 116 far 0 81 0 - 9.3-10.5 HB2 ARG 35 - QD2 LEU 116 far 0 100 0 - 9.8-10.3 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 = 1.00: * H TYR 117 + QD2 LEU 116 OK 98 100 100 98 4.2-4.6 7454=59, 9386/9377=37...(15) H LEU 116 + QD2 LEU 116 OK 73 73 100 100 3.1-3.5 5.0=79, 7444/2.1=55...(17) H GLU 75 - QD2 LEU 116 far 0 100 0 - 9.3-9.9 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 2.6-2.7 2.7=100 QE PHE 45 - HB3 TYR 117 far 0 68 0 - 7.0-7.5 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 3.9-3.9 3.0=100 QE MET 46 + HD2 PRO 118 OK 97 99 100 98 4.3-5.0 10478/4.8=76...(8) HG2 MET 46 + HD2 PRO 118 OK 70 92 85 90 6.8-7.2 ~3974=32, ~3974=32...(12) Violated in 0 structures by 0.00 A. Peak 3927 from aliabs.peaks (2.11, 3.85, 49.82 ppm; 5.47 A): 1 out of 5 assignments used, quality = 1.00: * HG2 PRO 118 + HD2 PRO 118 OK 100 100 100 100 2.3-2.3 2.3=100 HD2 ARG 49 - HD2 PRO 118 poor 18 71 25 - 5.1-7.4 HG2 GLU 122 - HD2 PRO 118 far 0 93 0 - 7.8-10.2 HB2 PRO 129 - HD2 PRO 118 far 0 83 0 - 9.7-10.4 HB VAL 53 - HD2 PRO 118 far 0 78 0 - 9.8-10.6 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 2 assignments used, quality = 1.00: * HG3 PRO 118 + HD2 PRO 118 OK 100 100 100 100 2.7-2.7 2.3=100 HB VAL 53 - HD2 PRO 118 far 0 92 0 - 9.8-10.6 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 - 9.0-10.2 HA VAL 53 - HD2 PRO 118 far 0 98 0 - 9.2-10.5 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 4 assignments used, quality = 1.00: * HG2 PRO 118 + HD3 PRO 118 OK 100 100 100 100 3.0-3.0 2.3=100 HD2 ARG 49 + HD3 PRO 118 OK 67 71 95 100 4.6-7.1 ~10983=92, ~11511=85...(16) HG2 GLU 122 - HD3 PRO 118 far 0 93 0 - 8.0-10.5 HB2 PRO 129 - HD3 PRO 118 far 0 83 0 - 8.3-9.1 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 1 assignment used, quality = 1.00: * HG3 PRO 118 + HD3 PRO 118 OK 100 100 100 100 2.3-2.3 2.3=100 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 1 assignment used, quality = 1.00: * HD2 PRO 118 + HD3 PRO 118 OK 100 100 100 100 1.8-1.8 1.8=100 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): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 118 + HA PRO 118 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 GLU 122 - HA PRO 118 poor 20 78 25 - 4.2-6.4 HB3 LEU 132 - HA PRO 118 far 0 99 0 - 8.7-9.8 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 2.3-2.3 2.3=100 QE MET 46 - HA PRO 118 far 0 99 0 - 7.4-8.1 HG2 MET 46 - HA PRO 118 far 0 92 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 3943 from aliabs.peaks (2.11, 4.30, 66.72 ppm; 4.93 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 118 + HA PRO 118 OK 100 100 100 100 3.9-3.9 3.8=100 HD2 ARG 49 - HA PRO 118 poor 14 71 20 - 5.0-6.8 HG2 GLU 122 - HA PRO 118 far 0 93 0 - 5.3-7.5 HB2 PRO 129 - HA PRO 118 far 0 83 0 - 6.9-8.0 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 4.0-4.0 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 2.7-2.7 2.3=100 HA ARG 140 + HB2 ARG 140 OK 99 99 100 100 2.3-3.0 3.0=100 HA SER 138 - HB2 ARG 140 far 0 59 0 - 5.4-7.4 HA ARG 49 - HB2 PRO 118 far 0 60 0 - 7.0-8.4 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): 1 out of 5 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 far 0 99 0 - 6.3-7.0 HG3 GLN 133 - HB2 ARG 140 far 0 99 0 - 7.4-9.0 HG2 MET 46 - HB2 PRO 118 far 0 92 0 - 7.5-8.5 HG2 GLN 133 - HB2 ARG 140 far 0 99 0 - 8.9-10.4 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 2.3-2.3 2.3=100 HD2 ARG 49 + HB2 PRO 118 OK 51 71 75 95 2.6-4.5 1.8/11511=47, ~10983=34...(19) HG2 GLU 122 - HB2 PRO 118 far 0 93 0 - 4.2-7.1 HB3 GLU 142 - HB2 ARG 140 far 0 95 0 - 7.9-8.8 HB2 PRO 129 - HB2 PRO 118 far 0 83 0 - 8.9-10.3 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 2.7-2.7 2.3=100 HB3 GLN 133 - HB2 ARG 140 far 0 99 0 - 9.9-11.2 HB2 GLN 133 - HB2 ARG 140 far 0 99 0 - 9.9-11.0 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 2 assignments used, quality = 1.00: * HD3 PRO 118 + HB2 PRO 118 OK 100 100 100 100 3.9-3.9 3.0=100 HA PRO 52 - HB2 PRO 118 far 0 93 0 - 9.5-10.9 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 2.3-2.3 2.3=100 HA ARG 49 - HB3 PRO 118 far 0 60 0 - 7.1-8.5 Violated in 0 structures by 0.00 A. Peak 3957 from aliabs.peaks (1.93, 2.41, 30.04 ppm; 5.16 A): 1 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 far 4 78 5 - 5.1-7.4 HB3 LEU 132 - HB3 PRO 118 far 0 99 0 - 9.9-11.1 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): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 118 + HB3 PRO 118 OK 100 100 100 100 3.0-3.0 2.3=100 HD2 ARG 49 + HB3 PRO 118 OK 71 71 100 100 3.0-5.0 ~11511=67, ~10983=62...(19) HG2 GLU 122 - HB3 PRO 118 far 0 93 0 - 5.6-8.3 HB2 PRO 129 - HB3 PRO 118 far 0 83 0 - 7.4-8.9 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 3.9-3.9 3.8=100 HA ARG 49 - HG2 PRO 118 far 0 60 0 - 7.8-8.7 HA THR 18 - HB3 GLN 25 far 0 52 0 - 9.7-16.8 HA LEU 95 - HB3 GLN 25 far 0 50 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 3965 from aliabs.peaks (1.93, 2.11, 28.88 ppm; 4.91 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 118 + HG2 PRO 118 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 GLU 122 - HG2 PRO 118 far 0 78 0 - 5.6-7.1 HG3 PRO 12 - HB3 GLN 25 far 0 71 0 - 6.4-16.8 HG2 PRO 12 - HB3 GLN 25 far 0 57 0 - 7.3-15.6 HB2 MET 59 - HB3 GLN 25 far 0 57 0 - 9.8-12.3 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 7 assignments used, quality = 1.00: * HB3 PRO 118 + HG2 PRO 118 OK 100 100 100 100 3.0-3.0 2.3=100 QE MET 46 + HG2 PRO 118 OK 86 99 100 87 4.5-5.2 3974/1.8=41, 3934/2.3=28...(8) HG3 GLN 25 + HB3 GLN 25 OK 63 63 100 100 2.3-3.0 2.9=100 HG2 MET 46 + HG2 PRO 118 OK 34 92 45 83 5.9-6.6 4.1/11504=27, ~3974=26...(12) HG2 MET 68 - HB3 GLN 25 far 0 60 0 - 9.3-10.8 HG2 MET 59 - HB3 GLN 25 far 0 59 0 - 9.5-13.3 HG3 GLN 47 - HG2 PRO 118 far 0 97 0 - 9.7-11.5 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 - 5.0-6.6 HB VAL 53 - HG2 PRO 118 far 0 92 0 - 9.7-10.4 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 2.3-2.3 2.3=100 HA LEU 66 - HB3 GLN 25 far 0 59 0 - 9.7-11.6 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 3.0-3.0 2.3=100 HA LEU 26 + HB3 GLN 25 OK 26 41 70 93 4.0-5.6 2.9/6075=36, 9799/2.9=32...(18) HA PRO 52 - HG2 PRO 118 far 0 93 0 - 8.1-9.4 HA VAL 53 - HG2 PRO 118 far 0 98 0 - 9.3-10.8 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 3 assignments used, quality = 1.00: * HA PRO 118 + HG3 PRO 118 OK 100 100 100 100 4.0-4.0 3.8=100 HA ARG 49 - HG3 PRO 118 far 0 60 0 - 6.9-7.9 HA3 GLY 78 - HB2 GLU 75 far 0 61 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 3973 from aliabs.peaks (1.93, 2.14, 28.88 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HB2 PRO 118 + HG3 PRO 118 OK 100 100 100 100 2.7-2.7 2.3=100 QE MET 68 + HB2 GLU 75 OK 63 64 100 98 6.0-6.3 9943/8630=68...(4) HB3 GLU 122 - HG3 PRO 118 poor 16 78 20 - 6.5-8.4 HB3 LEU 69 - HB2 GLU 75 far 0 46 0 - 10.0-10.1 Violated in 0 structures by 0.00 A. Peak 3974 from aliabs.peaks (2.41, 2.14, 28.88 ppm; 5.43 A): 2 out of 5 assignments used, quality = 1.00: * HB3 PRO 118 + HG3 PRO 118 OK 100 100 100 100 2.3-2.3 2.3=100 QE MET 46 + HG3 PRO 118 OK 86 99 100 87 4.3-5.1 10693/10983=48...(9) HG2 MET 46 - HG3 PRO 118 far 0 92 0 - 5.9-7.2 HB ILE 91 - HB2 GLU 75 far 0 71 0 - 9.7-9.9 HG3 GLN 47 - HG3 PRO 118 far 0 97 0 - 9.8-11.5 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 27 71 45 85 2.5-4.9 1.8/10983=33, ~11511=22...(14) HB VAL 73 - HB2 GLU 75 far 0 67 0 - 6.8-6.9 HG2 GLU 122 - HG3 PRO 118 far 0 93 0 - 6.8-9.7 HB2 PRO 129 - HG3 PRO 118 far 0 83 0 - 9.3-10.5 HB VAL 53 - HG3 PRO 118 far 0 78 0 - 10.0-10.8 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): 2 out of 3 assignments used, quality = 1.00: * HD2 PRO 118 + HG3 PRO 118 OK 100 100 100 100 2.7-2.7 2.3=100 HA LEU 72 + HB2 GLU 75 OK 69 69 100 100 2.7-2.9 8645/3.0=99, 2216/1.8=97...(15) HA MET 68 - HB2 GLU 75 far 0 74 0 - 7.7-8.0 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 4 assignments used, quality = 1.00: * HD3 PRO 118 + HG3 PRO 118 OK 100 100 100 100 2.3-2.3 2.3=100 HA PRO 52 - HG3 PRO 118 far 0 93 0 - 7.8-9.2 HA VAL 53 - HG3 PRO 118 far 0 98 0 - 9.0-10.7 HA GLU 90 - HB2 GLU 75 far 0 68 0 - 9.7-10.9 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 2.8-2.9 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 3.0-3.0 3.0=100 HE2 LYS 48 - HA TYR 119 far 0 93 0 - 8.6-11.8 HE3 LYS 48 - HA TYR 119 far 0 97 0 - 8.8-12.1 HB2 TYR 115 - HA TYR 119 far 0 93 0 - 9.6-10.2 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 3 assignments used, quality = 1.00: * HB3 TYR 119 + HA TYR 119 OK 100 100 100 100 2.6-2.7 3.0=100 HB3 ASP 41 - HA TYR 119 far 0 89 0 - 8.1-9.0 HB2 ASP 41 - HA TYR 119 far 0 98 0 - 8.9-10.6 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 2.0-2.6 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): 1 out of 2 assignments used, quality = 1.00: * QE TYR 119 + HA TYR 119 OK 100 100 100 100 4.2-4.4 5.7=100 HZ PHE 38 - HA TYR 119 far 0 99 0 - 8.0-8.8 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 2 assignments used, quality = 1.00: * HB2 GLU 122 + HA TYR 119 OK 100 100 100 100 2.4-4.1 4064=100, 1.8/4072=74...(16) HB2 LYS 123 + HA TYR 119 OK 53 92 60 95 4.6-5.5 3.9/10307=50...(7) 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 2.2-3.3 1.8/3988=87, 4072=74...(15) HB2 PRO 118 + HA TYR 119 OK 75 78 100 96 3.9-4.1 ~7466=40, ~7465=39...(10) 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 3.0-3.0 3.0=100 HD3 ARG 49 - HB2 TYR 119 far 0 65 0 - 6.8-8.3 HA2 GLY 78 - HB2 TYR 119 far 0 68 0 - 9.6-11.2 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 - 5.5-7.0 HB3 ASP 41 - HB2 TYR 119 far 0 89 0 - 7.5-8.7 HB2 ASP 41 - HB2 TYR 119 far 0 98 0 - 8.3-10.1 HB2 PHE 38 - HB2 TYR 119 far 0 92 0 - 9.0-9.9 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 4 assignments used, quality = 1.00: * HA TYR 119 + HB3 TYR 119 OK 100 100 100 100 2.6-2.7 3.0=100 HD3 ARG 49 - HB3 TYR 119 lone 6 65 55 17 5.2-6.7 4672/2.7=16 HA VAL 80 - HB3 ASN 84 far 0 43 0 - 6.7-7.0 HA2 GLY 78 - HB3 ASN 84 far 0 45 0 - 9.7-11.3 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 HE3 LYS 85 + HB3 ASN 84 OK 48 74 70 94 4.1-7.6 ~8864=61, ~8851=29...(8) HE2 LYS 85 + HB3 ASN 84 OK 39 69 60 94 4.4-7.0 ~8864=61, ~8851=29...(8) HB2 TYR 115 - HB3 TYR 119 far 0 93 0 - 7.1-7.8 HE3 LYS 48 - HB3 TYR 119 far 0 97 0 - 8.5-11.9 HE2 LYS 48 - HB3 TYR 119 far 0 93 0 - 8.7-11.6 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 2.8-2.8 2.9=100 H GLU 120 - HA PHE 38 far 0 55 0 - 9.9-11.2 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 1 assignment used, quality = 1.00: * HB2 GLU 120 + HA GLU 120 OK 100 100 100 100 2.4-3.0 3.0=100 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 7 assignments used, quality = 1.00: * HB3 GLU 120 + HA GLU 120 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ASP 40 - HA PHE 38 far 0 28 0 - 5.2-5.8 HB3 TYR 70 - HA GLU 120 far 0 100 0 - 5.7-6.7 HB3 CYS 121 - HA GLU 120 far 0 90 0 - 5.8-6.6 HB3 TYR 70 - HA PHE 38 far 0 55 0 - 8.1-9.2 HB3 MET 46 - HA GLU 120 far 0 100 0 - 9.4-11.9 HB3 PHE 43 - HA PHE 38 far 0 39 0 - 9.9-10.3 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 2 assignments used, quality = 1.00: * HG2 GLU 120 + HA GLU 120 OK 100 100 100 100 2.6-3.9 3.8=100 HG3 GLU 120 + HA GLU 120 OK 99 99 100 100 2.6-3.2 3.8=100 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 2 assignments used, quality = 1.00: * HG3 GLU 120 + HA GLU 120 OK 100 100 100 100 2.6-3.2 3.8=100 HG2 GLU 120 + HA GLU 120 OK 99 99 100 100 2.6-3.9 3.8=100 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 4 assignments used, quality = 1.00: * HB2 LYS 123 + HA GLU 120 OK 100 100 100 100 3.3-4.3 4105=100, 1.8/4117=97...(6) HB2 GLU 122 + HA GLU 120 OK 90 92 100 98 5.2-6.7 3988/4.9=81, 4.0/7507=51...(5) HG2 LYS 34 - HA PHE 38 far 0 53 0 - 8.0-8.6 HB2 LYS 123 - HA PHE 38 far 0 55 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 4013 from aliabs.peaks (1.45, 4.16, 60.17 ppm; 5.77 A increased from 4.86 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 123 + HA GLU 120 OK 100 100 100 100 5.0-6.0 1.8/4105=97, 4117=90...(4) HG LEU 126 - HA GLU 120 poor 15 96 40 40 5.7-6.4 2.1/4299=16, 5.2/2821=11...(4) HB3 LYS 123 - HA PHE 38 far 0 55 0 - 7.8-9.5 HB3 LEU 66 - HA PHE 38 far 0 45 0 - 8.5-9.3 HB3 LEU 66 - HA GLU 120 far 0 90 0 - 9.7-10.9 Violated in 3 structures by 0.03 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 2.4-3.0 3.0=100 HA CYS 121 + HB2 GLU 120 OK 97 97 100 100 4.4-5.6 2.9/7495=100, ~7496=39...(14) HA3 GLY 125 - HB2 GLU 120 far 0 97 0 - 8.3-10.1 HA LEU 126 - HB2 GLU 120 far 0 92 0 - 8.7-9.5 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 - 4.4-7.1 HB3 TYR 70 - HB2 GLU 120 far 0 100 0 - 4.6-6.7 HG3 MET 113 - HB2 GLU 120 far 0 76 0 - 7.1-8.9 HB3 MET 46 - HB2 GLU 120 far 0 100 0 - 8.9-11.3 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 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 99 99 100 100 2.6-3.0 3.0=100 HB3 MET 113 - HB2 GLU 120 far 0 96 0 - 7.9-9.3 HG2 GLU 131 - HB2 GLU 120 far 0 98 0 - 9.9-12.1 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 4 assignments used, quality = 1.00: * HG3 GLU 120 + HB2 GLU 120 OK 100 100 100 100 2.6-3.0 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 far 0 87 0 - 7.9-9.3 HG2 GLU 131 - HB2 GLU 120 far 0 92 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 4022 from aliabs.peaks (4.16, 2.72, 30.57 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: * HA GLU 120 + HB3 GLU 120 OK 100 100 100 100 2.4-3.0 3.0=100 HA CYS 121 + HB3 GLU 120 OK 96 97 100 100 4.1-5.7 ~7495=92, 4015/1.8=45...(13) HA3 GLY 125 - HB3 GLU 120 far 0 97 0 - 7.5-10.0 HA LEU 126 - HB3 GLU 120 far 0 92 0 - 8.3-9.4 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 0 100 0 - 7.9-10.4 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 4 assignments used, quality = 1.00: * HG2 GLU 120 + HB3 GLU 120 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 120 + HB3 GLU 120 OK 99 99 100 100 2.4-3.0 3.0=100 HB3 MET 113 - HB3 GLU 120 far 0 96 0 - 8.2-9.3 HG2 GLU 131 - HB3 GLU 120 far 0 98 0 - 10.0-12.0 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 4 assignments used, quality = 1.00: * HG3 GLU 120 + HB3 GLU 120 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 GLU 120 + HB3 GLU 120 OK 99 99 100 100 2.2-3.0 3.0=100 HB3 MET 113 - HB3 GLU 120 far 0 87 0 - 8.2-9.3 HG2 GLU 131 - HB3 GLU 120 far 0 92 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 4029 from aliabs.peaks (4.16, 2.28, 36.88 ppm; 4.18 A): 4 out of 13 assignments used, quality = 1.00: * HA GLU 120 + HG2 GLU 120 OK 100 100 100 100 2.6-3.9 3.8=100 HA GLU 120 + HG3 GLU 120 OK 98 98 100 100 2.6-3.2 3.8=100 HA CYS 121 + HG3 GLU 120 OK 77 93 100 83 3.2-4.4 ~7495=30, 10313/10340=20...(16) HA GLU 131 + HG2 GLU 131 OK 73 73 100 100 3.6-3.6 4.2=100 HA CYS 121 - HG2 GLU 120 far 0 97 0 - 4.7-5.8 HA LYS 76 - HG3 GLU 75 far 0 83 0 - 5.0-5.0 HA3 GLY 125 - HG3 GLU 120 far 0 94 0 - 5.8-7.7 HA LEU 126 - HG3 GLU 120 far 0 88 0 - 6.2-6.5 HA LEU 126 - HG2 GLU 120 far 0 92 0 - 7.1-7.8 HA3 GLY 125 - HG2 GLU 120 far 0 97 0 - 7.2-9.5 HA CYS 121 - HG2 GLU 131 far 0 87 0 - 8.7-9.6 HA LEU 126 - HG2 GLU 131 far 0 82 0 - 8.9-9.2 HA TRP 88 - HG3 GLU 75 far 0 59 0 - 9.2-9.9 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 6 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 2.6-3.0 3.0=100 HB3 PRO 129 - HG2 GLU 131 far 0 93 0 - 7.8-8.0 HB3 PRO 129 - HG3 GLU 120 far 0 98 0 - 8.6-10.2 HB3 PRO 129 - HG2 GLU 120 far 0 100 0 - 8.9-10.9 HB2 GLU 120 - HG2 GLU 131 far 0 93 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 4031 from aliabs.peaks (2.72, 2.28, 36.88 ppm; 6.80 A): 6 out of 12 assignments used, quality = 1.00: * HB3 GLU 120 + HG2 GLU 120 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 120 + HG3 GLU 120 OK 98 98 100 100 2.4-3.0 3.0=100 HB3 CYS 121 + HG3 GLU 120 OK 78 86 100 90 4.1-6.2 4.1/7498=35, ~4015=27...(8) HB3 CYS 121 + HG2 GLU 120 OK 68 90 80 94 5.0-7.8 4.1/7497=30, ~4015=27...(11) HB3 TYR 70 + HG2 GLU 120 OK 59 100 95 62 5.0-7.1 ~4606=16, ~5606=16...(7) HB3 TYR 70 + HG3 GLU 120 OK 27 98 50 56 6.6-8.2 ~4606=16, ~5606=16...(6) HG3 MET 113 - HG2 GLU 120 far 0 76 0 - 7.5-9.9 HB2 ASN 84 - HG2 GLU 131 far 0 93 0 - 7.6-7.9 HB3 CYS 121 - HG2 GLU 131 far 0 80 0 - 8.0-10.2 HG3 MET 113 - HG3 GLU 120 far 0 72 0 - 8.6-9.8 HG3 MET 113 - HG2 GLU 131 far 0 66 0 - 8.9-9.3 HB3 GLU 120 - HG2 GLU 131 far 0 93 0 - 10.0-12.0 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): 4 out of 13 assignments used, quality = 1.00: * HA GLU 120 + HG3 GLU 120 OK 100 100 100 100 2.6-3.2 3.8=100 HA GLU 120 + HG2 GLU 120 OK 98 98 100 100 2.6-3.9 3.8=100 HA CYS 121 + HG3 GLU 120 OK 79 97 100 81 3.2-4.4 ~7495=29, 10313/10340=17...(16) HA GLU 131 + HG2 GLU 131 OK 56 56 100 100 3.6-3.6 4.2=98, 4462/1.8=65...(16) HA CYS 121 - HG2 GLU 120 far 0 93 0 - 4.7-5.8 HA LYS 76 - HG3 GLU 75 far 0 87 0 - 5.0-5.0 HA3 GLY 125 - HG3 GLU 120 far 0 97 0 - 5.8-7.7 HA LEU 126 - HG3 GLU 120 far 0 92 0 - 6.2-6.5 HA LEU 126 - HG2 GLU 120 far 0 88 0 - 7.1-7.8 HA3 GLY 125 - HG2 GLU 120 far 0 94 0 - 7.2-9.5 HA CYS 121 - HG2 GLU 131 far 0 70 0 - 8.7-9.6 HA LEU 126 - HG2 GLU 131 far 0 65 0 - 8.9-9.2 HA TRP 88 - HG3 GLU 75 far 0 63 0 - 9.2-9.9 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 6 assignments used, quality = 1.00: * HB2 GLU 120 + HG3 GLU 120 OK 100 100 100 100 2.6-3.0 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 131 far 0 77 0 - 7.8-8.0 HB3 PRO 129 - HG3 GLU 120 far 0 100 0 - 8.6-10.2 HB3 PRO 129 - HG2 GLU 120 far 0 98 0 - 8.9-10.9 HB2 GLU 120 - HG2 GLU 131 far 0 77 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 4038 from aliabs.peaks (2.72, 2.29, 36.88 ppm; 6.80 A): 6 out of 12 assignments used, quality = 1.00: * HB3 GLU 120 + HG3 GLU 120 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLU 120 + HG2 GLU 120 OK 98 98 100 100 2.2-3.0 3.0=100 HB3 CYS 121 + HG3 GLU 120 OK 82 90 100 91 4.1-6.2 4.1/7498=35, 3.0/4036=28...(8) HB3 CYS 121 + HG2 GLU 120 OK 65 86 80 94 5.0-7.8 4.1/7498=30, ~4015=27...(11) HB3 TYR 70 + HG2 GLU 120 OK 56 98 95 60 5.0-7.1 ~4606=16, ~5606=16...(7) HB3 TYR 70 + HG3 GLU 120 OK 28 100 50 56 6.6-8.2 ~4606=16, ~5606=16...(6) HG3 MET 113 - HG2 GLU 120 far 0 72 0 - 7.5-9.9 HB2 ASN 84 - HG2 GLU 131 far 0 77 0 - 7.6-7.9 HB3 CYS 121 - HG2 GLU 131 far 0 63 0 - 8.0-10.2 HG3 MET 113 - HG3 GLU 120 far 0 76 0 - 8.6-9.8 HG3 MET 113 - HG2 GLU 131 far 0 51 0 - 8.9-9.3 HB3 GLU 120 - HG2 GLU 131 far 0 77 0 - 10.0-12.0 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 2.5-3.0 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): 1 out of 3 assignments used, quality = 1.00: * HB3 CYS 121 + HA CYS 121 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 120 - HA CYS 121 far 0 90 0 - 4.1-5.7 HB3 TYR 70 - HA CYS 121 far 0 85 0 - 9.9-11.1 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 2.5-3.0 3.0=100 HA GLU 120 - HB2 CYS 121 far 0 97 0 - 5.6-5.9 HA3 GLY 125 - HB2 CYS 121 far 0 81 0 - 5.8-8.5 HA LEU 126 - HB2 CYS 121 far 0 68 0 - 7.7-9.9 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): 1 out of 3 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 poor 19 90 30 70 3.9-6.3 4.6/7500=36...(14) HB3 MET 46 - HB2 CYS 121 far 0 92 0 - 9.4-12.9 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 2.3-3.0 3.0=100 HA3 GLY 125 - HB3 CYS 121 far 0 81 0 - 4.7-8.0 HA GLU 120 - HB3 CYS 121 far 0 97 0 - 5.8-6.6 HA LEU 126 - HB3 CYS 121 far 0 68 0 - 7.3-9.1 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 9 assignments used, quality = 1.00: * HB2 GLU 122 + HA GLU 122 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LYS 123 - HA GLU 122 far 0 92 0 - 5.9-6.2 HG2 LYS 34 - HA GLU 37 far 0 46 0 - 7.8-8.4 HG3 LYS 76 - HA LEU 69 far 0 98 0 - 8.2-8.6 HG3 ARG 55 - HA LYS 114 far 0 38 0 - 9.3-14.5 HG3 PRO 57 - HA LEU 69 far 0 94 0 - 9.3-9.8 HG3 PRO 57 - HA LYS 114 far 0 67 0 - 9.5-10.3 HB2 LEU 29 - HA LEU 69 far 0 97 0 - 9.5-10.5 HD2 LYS 76 - HA LEU 69 far 0 88 0 - 9.6-10.0 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 5 assignments used, quality = 1.00: * HB3 GLU 122 + HA GLU 122 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 PRO 118 - HA GLU 122 far 0 78 0 - 6.2-7.0 HB2 LYS 34 - HA GLU 37 far 0 62 0 - 7.1-7.7 HB2 PRO 118 - HA LYS 114 far 0 49 0 - 8.7-9.8 HB3 GLU 75 - HA LEU 69 far 0 62 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 4061 from aliabs.peaks (2.09, 4.01, 58.31 ppm; 3.78 A): 1 out of 10 assignments used, quality = 1.00: * HG2 GLU 122 + HA GLU 122 OK 100 100 100 100 2.2-3.8 4081=97, 1.8/4062=78...(12) HB3 LYS 36 - HA GLU 37 far 0 64 0 - 4.4-5.0 HB VAL 73 - HA LEU 69 far 0 62 0 - 4.6-4.7 HA ARG 35 - HA GLU 37 far 0 44 0 - 6.5-6.8 HG2 PRO 118 - HA LYS 114 far 0 62 0 - 7.2-8.2 HD2 ARG 49 - HA LYS 114 far 0 66 0 - 7.8-11.4 HG2 PRO 118 - HA GLU 122 far 0 93 0 - 8.0-8.6 HD2 ARG 49 - HA GLU 122 far 0 97 0 - 8.8-10.8 HG2 PRO 33 - HA GLU 37 far 0 66 0 - 8.8-9.7 HB2 PRO 129 - HA GLU 122 far 0 99 0 - 9.6-11.2 Violated in 1 structures by 0.00 A. Peak 4062 from aliabs.peaks (2.01, 4.01, 58.31 ppm; 3.64 A): 3 out of 12 assignments used, quality = 1.00: * HG3 GLU 122 + HA GLU 122 OK 100 100 100 100 2.2-3.6 3.9=82, 1.8/4061=69...(13) HB3 GLU 37 + HA GLU 37 OK 62 62 100 100 2.4-2.7 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 - 5.4-5.9 HB3 LYS 34 - HA GLU 37 far 0 52 0 - 6.2-7.0 HB3 ARG 124 - HA GLU 122 far 0 83 0 - 7.0-7.5 QE MET 59 - HA LEU 69 far 0 97 0 - 7.0-8.8 HB2 GLN 111 - HA LYS 114 far 0 54 0 - 7.6-8.3 HB2 GLN 111 - HA LEU 69 far 0 81 0 - 8.0-8.8 HB2 GLU 90 - HA LEU 69 far 0 98 0 - 8.1-9.9 HB2 PRO 33 - HA GLU 37 far 0 39 0 - 8.6-9.8 HB3 GLU 90 - HA LEU 69 far 0 95 0 - 8.8-9.9 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 2.4-4.1 3988=100, 4072/1.8=64...(16) HD3 ARG 49 - HB2 GLU 122 far 0 65 0 - 6.1-9.3 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 2 assignments used, quality = 1.00: * HA GLU 122 + HB2 GLU 122 OK 100 100 100 100 2.5-3.0 3.0=100 HA LYS 123 + HB2 GLU 122 OK 21 87 25 97 3.8-5.6 2.9/4071=51, ~4079=32...(14) 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 0 78 0 - 4.0-6.1 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 HG2 PRO 118 - HB2 GLU 122 far 0 93 0 - 5.6-7.4 HD2 ARG 49 - HB2 GLU 122 far 0 97 0 - 6.4-10.0 HB2 PRO 129 - HB2 GLU 122 far 0 99 0 - 9.5-13.1 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 2.3-3.0 3.0=100 HB3 ARG 124 - HB2 GLU 122 far 0 83 0 - 7.5-8.6 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 2.2-3.3 3988/1.8=98...(15) HD3 ARG 49 - HB3 GLU 122 far 0 65 0 - 6.5-8.9 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 2 assignments used, quality = 1.00: * HA GLU 122 + HB3 GLU 122 OK 100 100 100 100 2.5-3.0 3.0=100 HA LYS 123 - HB3 GLU 122 poor 17 87 20 - 3.8-5.6 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 0 92 0 - 4.5-6.2 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 3 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 93 0 - 5.6-7.1 HD2 ARG 49 - HB3 GLU 122 far 0 97 0 - 7.0-8.8 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 - 7.4-8.4 Violated in 0 structures by 0.00 A. Peak 4081 from aliabs.peaks (4.01, 2.09, 34.87 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 122 + HG2 GLU 122 OK 100 100 100 100 2.2-3.8 4061=100, 4062/1.8=79...(12) HA LYS 123 - HG2 GLU 122 far 0 87 0 - 4.3-6.3 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 0 92 0 - 5.8-7.2 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 far 0 78 0 - 4.2-7.1 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 - 9.2-10.0 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 2.2-3.6 3.9=100 HA LYS 123 + HG3 GLU 122 OK 30 87 35 98 3.5-6.6 2.9/7528=41, 3.7/9457=32...(16) 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 2.3-3.0 3.0=100 HB2 LYS 123 - HG3 GLU 122 far 0 92 0 - 5.2-7.2 Violated in 0 structures by 0.00 A. Peak 4090 from aliabs.peaks (1.95, 2.01, 34.87 ppm; 3.94 A): 1 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 far 8 78 10 - 3.4-7.2 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 - 5.3-8.7 HD2 ARG 49 - HG3 GLU 122 far 0 97 0 - 6.2-9.4 HB2 PRO 129 - HG3 GLU 122 far 0 99 0 - 9.2-13.1 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): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 123 + HA LYS 123 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 GLU 122 - HA LYS 123 far 14 92 15 - 3.8-5.6 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 2.3-2.4 3.0=100 HG LEU 126 - HA LYS 123 far 0 96 0 - 8.1-8.6 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 3.8-3.9 3.7=100 QD2 LEU 42 - HA LYS 123 far 0 97 0 - 10.0-10.9 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 3.2-3.5 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 2.0-2.1 4152=100, 1.8/4101=68...(18) Violated in 0 structures by 0.00 A. Peak 4101 from aliabs.peaks (1.23, 4.03, 55.70 ppm; 3.67 A increased from 3.45 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 123 + HA LYS 123 OK 100 100 100 100 3.2-3.7 4163=93, 1.8/4152=83...(18) Violated in 0 structures by 0.00 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 2.7-4.9 3.0/4152=93, 3.0/4101=87...(18) Violated in 0 structures by 0.00 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 2.7-4.6 3.0/4152=93, 3.0/4101=88...(19) 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 = 0.92: * HA GLU 120 + HB2 LYS 123 OK 92 100 100 92 3.3-4.3 9488/7542=62...(6) HA CYS 121 - HB2 LYS 123 far 0 97 0 - 6.5-7.0 HA3 GLY 125 - HB2 LYS 123 far 0 97 0 - 7.2-8.2 HA PHE 38 - HB2 LYS 123 far 0 100 0 - 8.2-9.3 HA LEU 126 - HB2 LYS 123 far 0 92 0 - 9.5-10.2 Violated in 0 structures by 0.00 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 3.0-3.0 3.0=100 HA GLU 122 - HB2 LYS 123 far 0 87 0 - 5.9-6.2 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 - 7.2-7.6 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 2.4-2.5 3.0=100 QD2 LEU 42 - HB2 LYS 123 far 0 97 0 - 7.8-8.9 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 2.4-2.4 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 3.5-3.6 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 3.9-4.1 3.7=100 Violated in 0 structures by 0.00 A. Peak 4117 from aliabs.peaks (4.16, 1.45, 31.59 ppm; 5.98 A increased from 5.63 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 120 + HB3 LYS 123 OK 100 100 100 100 5.0-6.0 4105/1.8=99, 4013=87...(4) HA PHE 38 - HB3 LYS 123 far 0 100 0 - 7.8-9.5 HA CYS 121 - HB3 LYS 123 far 0 97 0 - 7.8-8.3 HA3 GLY 125 - HB3 LYS 123 far 0 97 0 - 7.9-8.7 Violated in 1 structures by 0.00 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 2.3-2.4 3.0=100 HA GLU 122 - HB3 LYS 123 far 0 87 0 - 6.5-6.6 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 - 5.0-7.0 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 2.4-2.4 3.0=100 QD2 LEU 42 - HB3 LYS 123 far 0 97 0 - 8.5-9.8 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 3.0-3.0 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 2.5-3.0 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 2.8-3.3 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 2 assignments used, quality = 1.00: * HA LYS 123 + HG2 LYS 123 OK 100 100 100 100 3.8-3.9 3.7=100 HA GLU 122 - HG2 LYS 123 far 0 87 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 4131 from aliabs.peaks (1.51, 0.34, 22.91 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 GLU 122 - HG2 LYS 123 poor 18 92 20 - 4.4-6.5 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 2 assignments used, quality = 1.00: * HB3 LYS 123 + HG2 LYS 123 OK 100 100 100 100 2.4-2.4 3.0=100 HG LEU 126 - HG2 LYS 123 far 0 96 0 - 9.6-10.0 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 2.8-3.0 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 2.2-2.3 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 2.8-4.0 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 2.8-3.7 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): 1 out of 2 assignments used, quality = 1.00: * HA LYS 123 + HG3 LYS 123 OK 100 100 100 100 3.2-3.5 3.7=100 HA GLU 122 - HG3 LYS 123 far 0 87 0 - 5.2-5.4 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 2.4-2.4 3.0=100 HB2 GLU 122 + HG3 LYS 123 OK 60 92 65 100 2.7-4.7 4071/7533=48...(28) 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 2 assignments used, quality = 1.00: * HB3 LYS 123 + HG3 LYS 123 OK 100 100 100 100 3.0-3.0 3.0=100 HG LEU 126 - HG3 LYS 123 far 0 96 0 - 8.9-9.5 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 - 7.5-8.2 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 2.6-2.9 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 2.8-3.0 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 2.4-3.3 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 2.0-2.4 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): 1 out of 2 assignments used, quality = 1.00: * HA LYS 123 + HD2 LYS 123 OK 100 100 100 100 2.0-2.1 4100=100, 4101/1.8=79...(18) HA GLU 122 - HD2 LYS 123 far 0 87 0 - 4.7-6.1 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 3.5-3.6 3.7=100 HB2 GLU 122 + HD2 LYS 123 OK 32 92 35 100 2.8-6.2 1.8/9470=67, 3.0/9453=44...(31) 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 2.5-3.0 3.7=100 HG LEU 126 - HD2 LYS 123 far 0 96 0 - 9.8-10.2 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 2.8-3.0 2.9=100 QD2 LEU 42 - HD2 LYS 123 far 0 97 0 - 9.3-10.2 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 2.6-2.9 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 2.5-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4163 from aliabs.peaks (4.03, 1.23, 27.29 ppm; 3.76 A increased from 3.54 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 123 + HD3 LYS 123 OK 100 100 100 100 3.2-3.7 4101=100, 4152/1.8=86...(18) HB THR 107 - HG12 ILE 101 far 0 96 0 - 5.8-7.1 HA GLU 122 - HD3 LYS 123 far 0 87 0 - 6.4-7.1 HB3 SER 100 - HG12 ILE 101 far 0 80 0 - 7.0-7.9 HB2 SER 103 - HG12 ILE 101 far 0 80 0 - 8.1-9.7 HA VAL 63 - HG12 ILE 101 far 0 94 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 4164 from aliabs.peaks (1.51, 1.23, 27.29 ppm; 3.09 A): 1 out of 4 assignments used, quality = 0.72: HG13 ILE 101 + HG12 ILE 101 OK 72 72 100 100 1.8-1.8 1.8=100 ! HB2 LYS 123 - HD3 LYS 123 far 0 100 0 - 3.9-4.1 HB2 GLU 122 - HD3 LYS 123 far 0 92 0 - 4.2-6.6 HG3 PRO 57 - HG12 ILE 101 far 0 96 0 - 9.9-11.2 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 1 assignment used, quality = 1.00: * HB3 LYS 123 + HD3 LYS 123 OK 100 100 100 100 2.8-3.3 3.7=100 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 2.2-2.3 2.9=100 QD2 LEU 42 - HD3 LYS 123 far 0 97 0 - 8.3-9.7 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 2.8-3.0 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 2 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 - 8.5-8.9 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 2 assignments used, quality = 1.00: * HE2 LYS 123 + HD3 LYS 123 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 PRO 98 - HG12 ILE 101 far 0 96 0 - 4.9-5.9 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 2.7-3.0 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 2.7-4.9 6.2=100 HA GLU 122 + HE2 LYS 123 OK 87 87 100 100 4.4-6.5 3.9/9469=94, 3.9/9468=94...(12) 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 4.5-5.2 4.8=100 HB2 GLU 122 + HE2 LYS 123 OK 92 92 100 100 2.0-4.4 1.8/9468=99, 3.0/9469=97...(24) 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 1 assignment used, quality = 1.00: * HB3 LYS 123 + HE2 LYS 123 OK 100 100 100 100 4.2-4.9 4.8=100 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 2.8-4.0 3.8=100 QD2 LEU 42 - HE2 LYS 123 far 0 97 0 - 8.3-10.1 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 2.4-3.3 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 2.2-2.9 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 2.7-4.6 4103=100, 4152/3.0=99...(19) HA GLU 122 + HE3 LYS 123 OK 87 87 100 100 4.1-5.6 3.6/10334=77...(11) 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 4.1-4.5 4.8=100 HB2 GLU 122 + HE3 LYS 123 OK 92 92 100 100 2.0-4.0 ~9468=60, 3.0/10329=58...(24) 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 1 assignment used, quality = 1.00: * HB3 LYS 123 + HE3 LYS 123 OK 100 100 100 100 4.1-4.6 4.8=100 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 2.8-3.7 3.8=100 QD2 LEU 42 - HE3 LYS 123 far 0 97 0 - 8.0-9.3 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 2.0-2.4 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 2.5-2.9 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 2.7-3.0 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 2.9-2.9 3.0=100 HD3 LYS 86 - HA ASN 139 far 0 45 0 - 4.3-6.7 HB2 ARG 141 - HA ASN 139 far 0 44 0 - 6.0-7.0 HD3 LYS 86 - HA LEU 87 far 0 73 0 - 6.7-7.7 HG LEU 72 - HA LEU 87 far 0 43 0 - 9.0-10.3 HB3 LEU 72 - HA LEU 87 far 0 79 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 4198 from aliabs.peaks (1.99, 4.63, 54.27 ppm; 3.89 A): 2 out of 7 assignments used, quality = 1.00: * HB3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.7-2.8 3.0=100 HB2 GLU 142 + HA ASN 139 OK 41 46 100 90 2.7-3.5 10378=66, 1.8/10507=41...(5) HB2 GLU 90 - HA LEU 87 far 3 51 5 - 3.9-5.6 HB3 GLU 90 - HA LEU 87 far 0 73 0 - 5.7-6.6 HG3 GLU 122 - HA ARG 124 far 0 83 0 - 7.3-9.4 QE MET 113 - HA ASN 139 far 0 45 0 - 9.6-10.4 QE MET 59 - HA LEU 87 far 0 68 0 - 9.9-11.5 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 3.6-3.6 3.8=100 HG2 ARG 89 - HA LEU 87 poor 18 73 65 37 2.8-6.1 7034/11690=37 HG2 ARG 140 - HA ASN 139 far 0 50 0 - 5.1-5.4 HG3 ARG 141 - HA ASN 139 far 0 25 0 - 5.3-7.5 HG13 ILE 136 - HA ASN 139 far 0 44 0 - 8.6-9.0 HD3 LYS 93 - HA LEU 87 far 0 74 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 4200 from aliabs.peaks (1.58, 4.63, 54.27 ppm; 3.78 A): 1 out of 8 assignments used, quality = 1.00: * HG3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.3-2.6 3.8=94, 3.0/4202=65...(15) HD3 LYS 85 - HA LEU 87 far 0 75 0 - 5.9-8.5 HB2 LEU 126 - HA ARG 124 far 0 92 0 - 6.5-7.2 HG2 ARG 141 - HA ASN 139 far 0 31 0 - 6.9-7.9 HD2 LYS 85 - HA LEU 87 far 0 65 0 - 7.0-8.4 HG2 ARG 144 - HA ASN 139 far 0 36 0 - 7.7-12.6 HG3 ARG 109 - HA ASN 139 far 0 49 0 - 8.1-9.9 HG2 ARG 109 - HA ASN 139 far 0 34 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 4201 from aliabs.peaks (3.32, 4.63, 54.27 ppm; 3.78 A increased from 3.56 A): 1 out of 3 assignments used, quality = 1.00: * HD2 ARG 124 + HA ARG 124 OK 100 100 100 100 2.7-3.8 4241=100, 1.8/4202=85...(14) HB2 TRP 88 - HA LEU 87 far 0 80 0 - 5.9-6.3 HD3 ARG 109 - HA ASN 139 far 0 46 0 - 9.8-11.1 Violated in 0 structures by 0.00 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 2.0-2.8 4250=92, 1.8/4241=60...(15) HD3 ARG 89 - HA LEU 87 far 0 72 0 - 4.0-7.4 HD2 ARG 89 - HA LEU 87 far 0 47 0 - 5.1-7.5 HD3 ARG 141 - HA ASN 139 far 0 40 0 - 6.0-7.4 HD2 ARG 141 - HA ASN 139 far 0 35 0 - 6.4-8.5 HD2 ARG 140 - HA ASN 139 far 0 48 0 - 7.2-7.9 HD3 ARG 140 - HA ASN 139 far 0 48 0 - 7.4-8.1 HA VAL 73 - HA LEU 87 far 0 55 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 4205 from aliabs.peaks (4.63, 1.81, 31.29 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.9-2.9 3.0=100 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 - 7.6-9.1 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 2.3-2.4 3.0=68, 7553/7551=15...(14) Violated in 0 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 2.4-2.6 3.0=100 HB2 LEU 126 - HB2 ARG 124 far 0 92 0 - 5.5-6.8 HB2 LEU 79 - HB2 ARG 124 far 0 96 0 - 7.9-8.5 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 1 assignment used, quality = 1.00: * HD2 ARG 124 + HB2 ARG 124 OK 100 100 100 100 3.4-4.2 3.8=100 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 2 assignments used, quality = 1.00: * HD3 ARG 124 + HB2 ARG 124 OK 100 100 100 100 3.5-4.0 3.8=100 HA VAL 73 - HB2 ARG 124 far 0 78 0 - 10.0-10.8 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 1 assignment used, quality = 1.00: * HA ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.7-2.8 3.0=100 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 - 8.9-9.6 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 2.4-2.6 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): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 124 + HB3 ARG 124 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 126 - HB3 ARG 124 far 5 92 5 - 4.1-5.2 HB2 LEU 79 - HB3 ARG 124 far 0 96 0 - 7.7-8.4 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 2.1-3.4 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 2.3-3.4 3.8=100 HA VAL 73 - HB3 ARG 124 far 0 78 0 - 9.5-10.4 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 3.6-3.6 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 1 assignment used, quality = 1.00: * HB2 ARG 124 + HG2 ARG 124 OK 100 100 100 100 2.3-2.4 3.0=100 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 2.4-2.6 3.0=100 HB3 GLU 75 - HG2 ARG 124 far 0 92 0 - 8.9-9.6 HG3 GLU 122 - HG2 ARG 124 far 0 83 0 - 9.6-11.3 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 - 5.2-6.6 HB2 LEU 79 - HG2 ARG 124 far 0 96 0 - 7.9-9.3 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 2.2-2.7 3.0=100 HB3 PHE 38 - HG2 ARG 124 far 0 63 0 - 9.6-12.5 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 2.7-3.0 3.0=100 HA VAL 73 - HG2 ARG 124 far 0 78 0 - 8.5-9.8 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 2 assignments used, quality = 1.00: * HA ARG 124 + HG3 ARG 124 OK 100 100 100 100 2.3-2.6 3.8=100 HA ASN 139 - HG3 ARG 109 far 0 51 0 - 8.1-9.9 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 3 assignments used, quality = 1.00: * HB2 ARG 124 + HG3 ARG 124 OK 100 100 100 100 2.4-2.6 3.0=100 HD3 LYS 86 - HG3 ARG 109 far 0 64 0 - 7.5-11.6 HB VAL 80 - HG3 ARG 109 far 0 56 0 - 8.8-11.3 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 6 assignments used, quality = 1.00: * HB3 ARG 124 + HG3 ARG 124 OK 100 100 100 100 3.0-3.0 3.0=100 QE MET 113 + HG3 ARG 109 OK 63 64 100 98 3.5-4.1 9336/1.8=88, 9338/3.0=66...(7) HB2 GLN 111 - HG3 ARG 109 far 0 70 0 - 7.9-9.1 QE MET 59 - HG3 ARG 109 far 0 59 0 - 8.2-9.4 HG3 GLU 122 - HG3 ARG 124 far 0 83 0 - 8.5-10.6 HB3 GLU 75 - HG3 ARG 124 far 0 92 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 4235 from aliabs.peaks (1.65, 1.58, 26.40 ppm; 3.04 A): 1 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 poor 20 63 35 91 2.6-4.4 ~9669=19, ~9669=18...(19) HG2 ARG 140 - HG3 ARG 109 far 0 70 0 - 6.5-8.9 HB2 LYS 114 - HG3 ARG 109 far 0 69 0 - 8.6-11.2 HB VAL 71 - HG3 ARG 124 far 0 97 0 - 9.9-11.3 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 2.7-3.0 3.0=100 HD3 ARG 109 + HG3 ARG 109 OK 66 66 100 100 2.3-3.0 3.0=100 HB2 TRP 88 - HG3 ARG 109 far 0 70 0 - 8.2-8.7 HB3 PHE 38 - HG3 ARG 124 far 0 63 0 - 9.5-12.4 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 5 assignments used, quality = 1.00: * HD3 ARG 124 + HG3 ARG 124 OK 100 100 100 100 2.2-2.9 3.0=100 HD2 ARG 140 - HG3 ARG 109 far 0 68 0 - 6.6-10.1 HD3 ARG 140 - HG3 ARG 109 far 0 68 0 - 6.7-10.7 HB3 TYR 117 - HG3 ARG 109 far 0 68 0 - 9.0-9.6 HA VAL 73 - HG3 ARG 109 far 0 48 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 4241 from aliabs.peaks (4.63, 3.32, 40.91 ppm; 3.74 A increased from 3.52 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HD2 ARG 124 OK 100 100 100 100 2.7-3.8 4201=97, 4202/1.8=84...(14) Violated in 3 structures by 0.00 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 3.4-4.2 3.8=100 HB VAL 80 - HD2 ARG 124 far 0 89 0 - 9.7-11.6 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 2 assignments used, quality = 1.00: * HB3 ARG 124 + HD2 ARG 124 OK 100 100 100 100 2.1-3.4 3.8=100 HB3 GLU 75 - HD2 ARG 124 far 0 92 0 - 8.1-10.1 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 1 assignment used, quality = 1.00: * HG2 ARG 124 + HD2 ARG 124 OK 100 100 100 100 2.2-2.7 3.0=100 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 2.7-3.0 3.0=100 HB2 LEU 126 - HD2 ARG 124 far 0 92 0 - 4.6-6.1 HB2 LEU 79 - HD2 ARG 124 far 0 96 0 - 9.1-10.6 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 - 9.1-10.7 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 2.0-2.8 4202=100, 4241/1.8=63...(15) Violated in 0 structures by 0.00 A. Peak 4251 from aliabs.peaks (1.81, 3.22, 40.91 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 124 + HD3 ARG 124 OK 100 100 100 100 3.5-4.0 3.8=100 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 2.3-3.4 3.8=100 HG3 GLU 122 - HD3 ARG 124 far 0 83 0 - 9.6-11.7 HB3 GLU 75 - HD3 ARG 124 far 0 92 0 - 9.7-10.6 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 1 assignment used, quality = 1.00: * HG2 ARG 124 + HD3 ARG 124 OK 100 100 100 100 2.7-3.0 3.0=100 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 2.2-2.9 3.0=100 HB2 LEU 126 - HD3 ARG 124 far 0 92 0 - 4.7-6.4 HB2 LEU 79 - HD3 ARG 124 far 0 96 0 - 9.7-11.1 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 1 assignment used, quality = 1.00: * HD2 ARG 124 + HD3 ARG 124 OK 100 100 100 100 1.8-1.8 1.8=100 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 26 81 65 50 1.9-4.2 10317=28, 10313/3.6=18...(4) HA LEU 126 - HA2 GLY 125 far 0 100 0 - 4.6-4.9 HA GLU 120 - HA2 GLY 125 far 0 97 0 - 6.1-7.2 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 2.3-3.0 3.0=100 HG3 ARG 124 - HA LEU 126 far 0 92 0 - 6.8-7.4 HB3 LEU 79 - HA LEU 126 far 0 85 0 - 8.6-9.2 HB2 LEU 79 - HA LEU 126 far 0 65 0 - 9.2-9.9 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 2.4-3.0 3.0=100 HB3 LYS 76 - HA LEU 126 far 0 100 0 - 9.7-10.7 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 1 assignment used, quality = 1.00: * HG LEU 126 + HA LEU 126 OK 100 100 100 100 2.8-3.1 2.1/4307=90, 4.3=78...(17) Violated in 0 structures by 0.00 A. Peak 4271 from aliabs.peaks (0.65, 4.15, 56.34 ppm; 4.14 A increased from 3.90 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 126 + HA LEU 126 OK 100 100 100 100 3.9-4.0 4.0=100 QD2 LEU 79 - HA LEU 126 far 0 97 0 - 9.4-9.9 Violated in 0 structures by 0.00 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 2.1-2.8 4307=100, 4308/3.0=50...(15) QG2 THR 74 - HA LEU 126 far 0 99 0 - 6.0-6.8 QG1 VAL 80 - HA LEU 126 far 0 100 0 - 7.6-8.3 QD1 LEU 79 - HA LEU 126 far 0 99 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 4275 from aliabs.peaks (4.15, 1.57, 41.41 ppm; 4.39 A): 1 out of 9 assignments used, quality = 1.00: * HA LEU 126 + HB2 LEU 126 OK 100 100 100 100 2.3-3.0 3.0=100 HA CYS 121 - HB2 LEU 126 far 0 68 0 - 5.5-7.4 HA3 GLY 125 - HB2 LEU 126 far 0 100 0 - 5.9-6.6 HA CYS 121 - HB3 LEU 79 far 0 26 0 - 6.8-7.4 HA GLU 120 - HB2 LEU 126 far 0 92 0 - 7.3-8.6 HA GLU 120 - HB3 LEU 79 far 0 40 0 - 7.3-8.1 HA LYS 76 - HB2 LEU 126 far 0 99 0 - 8.3-9.7 HA LEU 126 - HB3 LEU 79 far 0 48 0 - 8.6-9.2 HA3 GLY 125 - HB3 LEU 79 far 0 47 0 - 9.9-11.3 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 0 48 0 - 5.7-7.2 HB3 LYS 76 - HB2 LEU 126 far 0 100 0 - 7.6-8.5 HB3 LYS 76 - HB3 LEU 79 far 0 48 0 - 8.4-8.6 HG LEU 69 - HB3 LEU 79 far 0 48 0 - 8.6-8.9 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 5 assignments used, quality = 1.00: * HG LEU 126 + HB2 LEU 126 OK 100 100 100 100 2.7-3.0 3.0=100 HG LEU 126 - HB3 LEU 79 far 0 48 0 - 7.7-8.3 HB2 LYS 76 - HB2 LEU 126 far 0 95 0 - 8.5-9.3 QB ALA 134 - HB3 LEU 79 far 0 33 0 - 9.4-9.6 HB2 LYS 76 - HB3 LEU 79 far 0 41 0 - 9.5-9.8 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 6 assignments used, quality = 1.00: * QD1 LEU 126 + HB2 LEU 126 OK 100 100 100 100 1.9-2.8 3.1=100 QD2 LEU 79 + HB3 LEU 79 OK 43 43 100 100 2.3-2.4 3.1=100 QD1 LEU 126 - HB3 LEU 79 far 7 48 15 - 4.8-5.5 QD2 LEU 79 - HB2 LEU 126 far 0 97 0 - 7.1-8.8 HB3 LEU 116 - HB3 LEU 79 far 0 28 0 - 7.2-7.8 HB3 LEU 116 - HB2 LEU 126 far 0 71 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 4280 from aliabs.peaks (0.81, 1.57, 41.41 ppm; 4.18 A): 2 out of 8 assignments used, quality = 1.00: * QD2 LEU 126 + HB2 LEU 126 OK 100 100 100 100 1.9-3.1 3.1=100 QD1 LEU 79 + HB3 LEU 79 OK 45 45 100 100 3.2-3.2 3.1=100 QG2 THR 74 - HB2 LEU 126 far 0 99 0 - 4.8-5.9 QG1 VAL 80 - HB3 LEU 79 far 0 48 0 - 5.3-5.4 QG2 THR 74 - HB3 LEU 79 far 0 46 0 - 5.9-6.2 QG1 VAL 80 - HB2 LEU 126 far 0 100 0 - 6.4-7.1 QD2 LEU 126 - HB3 LEU 79 far 0 48 0 - 7.0-7.8 QD1 LEU 79 - HB2 LEU 126 far 0 99 0 - 7.6-8.9 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 2.4-3.0 3.0=100 HA CYS 121 - HB3 LEU 126 poor 11 68 50 33 4.5-7.0 10313/4.0=31, 4029/11604=2 HA3 GLY 125 - HB3 LEU 126 far 0 100 0 - 5.9-6.6 HA GLU 120 - HB3 LEU 126 far 0 92 0 - 6.4-8.7 HA LYS 76 - HB3 LEU 126 far 0 99 0 - 9.0-10.0 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 5 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 0 85 0 - 5.7-7.2 HB2 LEU 79 - HB3 LEU 126 far 0 65 0 - 6.3-7.9 HG3 ARG 124 - HB3 LEU 126 far 0 92 0 - 6.5-7.2 HD3 LYS 85 - HB3 LEU 126 far 0 99 0 - 9.6-12.5 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 2 assignments used, quality = 1.00: * HG LEU 126 + HB3 LEU 126 OK 100 100 100 100 2.5-2.9 3.0=100 HB2 LYS 76 - HB3 LEU 126 far 0 95 0 - 8.8-9.8 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 3 assignments used, quality = 1.00: * QD1 LEU 126 + HB3 LEU 126 OK 100 100 100 100 1.9-2.8 3.1=100 QD2 LEU 79 - HB3 LEU 126 far 0 97 0 - 6.9-8.4 HB3 LEU 116 - HB3 LEU 126 far 0 71 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 4288 from aliabs.peaks (0.81, 1.86, 41.41 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 126 + HB3 LEU 126 OK 100 100 100 100 2.0-3.2 3.1=100 QG2 THR 74 - HB3 LEU 126 far 0 99 0 - 4.6-5.5 QG1 VAL 80 - HB3 LEU 126 far 0 100 0 - 6.4-7.1 QD1 LEU 79 - HB3 LEU 126 far 0 99 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 4291 from aliabs.peaks (4.15, 1.46, 27.00 ppm; 4.59 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 126 + HG LEU 126 OK 100 100 100 100 2.8-3.1 4.3=100 HA3 GLY 125 - HG LEU 126 far 5 100 5 - 4.8-5.1 HA CYS 121 - HG LEU 126 far 3 68 5 - 4.8-5.8 HA GLU 120 - HG LEU 126 far 0 92 0 - 5.7-6.4 HA LYS 76 - HG LEU 126 far 0 99 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 4292 from aliabs.peaks (1.57, 1.46, 27.00 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 126 + HG LEU 126 OK 100 100 100 100 2.7-3.0 3.0=100 HG3 ARG 124 - HG LEU 126 far 0 92 0 - 4.2-4.6 HB3 LEU 79 - HG LEU 126 far 0 85 0 - 7.7-8.3 HB2 LEU 79 - HG LEU 126 far 0 65 0 - 7.9-8.6 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 2 assignments used, quality = 1.00: * HB3 LEU 126 + HG LEU 126 OK 100 100 100 100 2.5-2.9 3.0=100 HB3 LYS 76 - HG LEU 126 far 0 100 0 - 9.2-9.5 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 - 8.4-9.0 HB3 LEU 116 - HG LEU 126 far 0 71 0 - 9.7-10.9 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 4 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 40 99 40 100 3.7-4.5 4304/2.1=46, ~9492=44...(23) QG1 VAL 80 - HG LEU 126 far 0 100 0 - 8.6-9.1 QD1 LEU 79 - HG LEU 126 far 0 99 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 4299 from aliabs.peaks (4.15, 0.65, 24.26 ppm; 4.04 A increased from 3.40 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 126 + QD1 LEU 126 OK 100 100 100 100 3.9-4.0 4.0=100 HA GLU 120 - QD1 LEU 126 poor 20 92 35 62 4.0-5.0 3.8/9494=30, 3.8/9494=25...(8) HA CYS 121 - QD1 LEU 126 far 3 68 5 - 4.3-5.3 HA3 GLY 125 - QD1 LEU 126 far 0 100 0 - 5.6-6.2 HA LYS 76 - QD1 LEU 126 far 0 99 0 - 6.5-7.4 Violated in 0 structures by 0.00 A. Peak 4300 from aliabs.peaks (1.57, 0.65, 24.26 ppm; 3.13 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LEU 126 + QD1 LEU 126 OK 100 100 100 100 1.9-2.8 3.1=100 HG3 ARG 124 - QD1 LEU 126 far 0 92 0 - 3.6-4.3 HB2 LEU 79 - QD1 LEU 126 far 0 65 0 - 4.8-5.6 HB3 LEU 79 - QD1 LEU 126 far 0 85 0 - 4.8-5.5 HD2 LYS 76 - QD1 LEU 126 far 0 73 0 - 7.7-8.6 HD2 LYS 85 - QD1 LEU 126 far 0 100 0 - 8.3-10.7 HD3 LYS 85 - QD1 LEU 126 far 0 99 0 - 8.8-10.8 HG2 ARG 109 - QD1 LEU 126 far 0 99 0 - 9.5-10.9 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 1.9-2.8 3.1=100 HB3 LYS 76 - QD1 LEU 126 far 0 100 0 - 5.7-6.3 HG LEU 69 - QD1 LEU 126 far 0 100 0 - 8.6-9.4 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 HB2 LYS 76 - QD1 LEU 126 far 0 95 0 - 6.8-7.4 HB3 LYS 123 - QD1 LEU 126 far 0 96 0 - 7.1-7.8 HG12 ILE 91 - QD1 LEU 126 far 0 73 0 - 9.6-9.9 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 6 assignments used, quality = 1.00: * QD2 LEU 126 + QD1 LEU 126 OK 100 100 100 100 1.9-2.0 2.1=100 QG2 THR 74 + QD1 LEU 126 OK 93 99 100 93 1.9-2.4 4311=45, 2.1/9492=29...(25) QD1 LEU 79 - QD1 LEU 126 far 0 99 0 - 5.8-6.4 QG1 VAL 80 - QD1 LEU 126 far 0 100 0 - 6.6-6.8 QD2 LEU 72 - QD1 LEU 126 far 0 90 0 - 8.2-8.5 QD2 LEU 95 - QD1 LEU 126 far 0 97 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 4307 from aliabs.peaks (4.15, 0.81, 22.01 ppm; 2.94 A increased from 2.62 A): 1 out of 16 assignments used, quality = 1.00: * HA LEU 126 + QD2 LEU 126 OK 100 100 100 100 2.1-2.8 4272=97, 3.0/4308=49...(15) HA GLU 120 - QG2 THR 74 far 0 76 0 - 4.0-4.3 HA GLU 131 - QG1 VAL 80 far 0 95 0 - 4.4-4.5 HA3 GLY 125 - QD2 LEU 126 far 0 100 0 - 5.3-6.0 HA CYS 121 - QD2 LEU 126 far 0 68 0 - 6.0-6.9 HA LEU 126 - QG2 THR 74 far 0 88 0 - 6.0-6.8 HA CYS 121 - QG2 THR 74 far 0 53 0 - 6.2-6.8 HA GLU 120 - QD2 LEU 126 far 0 92 0 - 6.3-7.1 HA LYS 76 - QD2 LEU 126 far 0 99 0 - 6.3-6.8 HA3 GLY 125 - QG2 THR 74 far 0 86 0 - 7.3-8.2 HA LYS 76 - QG2 THR 74 far 0 85 0 - 7.4-7.4 HA LYS 76 - QD2 LEU 72 far 0 64 0 - 7.6-7.8 HA LEU 126 - QG1 VAL 80 far 0 96 0 - 7.6-8.3 HA CYS 121 - QG1 VAL 80 far 0 62 0 - 8.3-9.2 HA PHE 38 - QG2 THR 74 far 0 66 0 - 8.9-9.8 HA LYS 76 - QG1 VAL 80 far 0 94 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 4308 from aliabs.peaks (1.57, 0.81, 22.01 ppm; 2.78 A): 1 out of 24 assignments used, quality = 0.97: * HB2 LEU 126 + QD2 LEU 126 OK 97 100 100 97 1.9-3.1 3.1=69, 4300/2.1=50...(9) HG3 ARG 124 - QG2 THR 74 far 0 76 0 - 3.2-4.4 HG3 ARG 124 - QD2 LEU 126 far 0 92 0 - 4.2-5.1 HB2 LEU 126 - QG2 THR 74 far 0 88 0 - 4.8-5.9 HB2 LEU 79 - QG2 THR 74 far 0 51 0 - 5.1-5.5 HB3 LEU 79 - QG1 VAL 80 far 0 78 0 - 5.3-5.4 HB3 LEU 79 - QG2 THR 74 far 0 68 0 - 5.9-6.2 HD2 LYS 76 - QD2 LEU 72 far 0 41 0 - 6.3-6.4 HB2 LEU 126 - QG1 VAL 80 far 0 96 0 - 6.4-7.1 HB2 LEU 79 - QG1 VAL 80 far 0 59 0 - 6.6-6.7 HG2 ARG 109 - QG1 VAL 80 far 0 95 0 - 6.6-8.7 HG3 ARG 109 - QG1 VAL 80 far 0 92 0 - 6.7-9.0 HG2 LYS 93 - QD2 LEU 72 far 0 34 0 - 6.8-8.0 HB2 LEU 79 - QD2 LEU 126 far 0 65 0 - 7.0-8.1 HB3 LEU 79 - QD2 LEU 126 far 0 85 0 - 7.0-7.8 HD3 LYS 85 - QG1 VAL 80 far 0 95 0 - 7.3-8.6 HD2 LYS 85 - QG1 VAL 80 far 0 96 0 - 7.4-8.6 HD2 LYS 76 - QG2 THR 74 far 0 58 0 - 7.6-8.4 HD2 LYS 76 - QD2 LEU 126 far 0 73 0 - 7.7-8.5 HD2 LYS 85 - QD2 LEU 126 far 0 100 0 - 8.1-10.1 HD3 LYS 85 - QD2 LEU 126 far 0 99 0 - 8.4-10.1 HB2 LEU 66 - QD2 LEU 72 far 0 58 0 - 9.2-9.4 HB2 LEU 66 - QG2 THR 74 far 0 79 0 - 9.4-9.9 HG2 ARG 109 - QG2 THR 74 far 0 86 0 - 9.7-11.2 Violated in 1 structures by 0.01 A. Peak 4309 from aliabs.peaks (1.86, 0.81, 22.01 ppm; 3.14 A): 1 out of 12 assignments used, quality = 1.00: * HB3 LEU 126 + QD2 LEU 126 OK 100 100 100 100 2.0-3.2 3.1=100 HB3 LEU 126 - QG2 THR 74 far 0 88 0 - 4.6-5.5 HB2 LYS 93 - QD2 LEU 72 far 0 51 0 - 5.3-6.1 HB3 LYS 76 - QD2 LEU 126 far 0 100 0 - 6.0-6.9 HB3 LYS 76 - QG2 THR 74 far 0 87 0 - 6.1-6.2 HB3 LEU 126 - QG1 VAL 80 far 0 96 0 - 6.4-7.1 HB3 LYS 93 - QD2 LEU 72 far 0 31 0 - 6.5-7.1 HG LEU 69 - QD2 LEU 72 far 0 66 0 - 6.5-6.8 HG LEU 69 - QG2 THR 74 far 0 88 0 - 6.9-7.1 HB3 LYS 76 - QD2 LEU 72 far 0 66 0 - 7.0-7.4 HB3 LYS 76 - QG1 VAL 80 far 0 96 0 - 8.5-8.9 HB3 LYS 85 - QG1 VAL 80 far 0 95 0 - 8.5-8.7 Violated in 3 structures by 0.00 A. Peak 4310 from aliabs.peaks (1.46, 0.81, 22.01 ppm; 2.76 A): 1 out of 16 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 far 0 88 0 - 3.7-4.5 QB ALA 134 - QG1 VAL 80 far 0 74 0 - 4.0-4.2 HB3 LYS 123 - QG2 THR 74 far 0 80 0 - 6.3-7.5 HG12 ILE 91 - QD2 LEU 72 far 0 41 0 - 6.4-6.5 HB2 LYS 76 - QD2 LEU 126 far 0 95 0 - 6.9-7.5 HB3 LEU 29 - QD2 LEU 72 far 0 46 0 - 6.9-7.7 HB2 LYS 76 - QG2 THR 74 far 0 79 0 - 7.4-7.6 HB2 LYS 76 - QD2 LEU 72 far 0 58 0 - 8.0-8.2 HB3 LYS 123 - QD2 LEU 126 far 0 96 0 - 8.2-8.7 HB3 LEU 66 - QG2 THR 74 far 0 87 0 - 8.3-8.7 HG3 LYS 86 - QG1 VAL 80 far 0 96 0 - 8.3-9.2 HB2 LYS 76 - QG1 VAL 80 far 0 88 0 - 8.6-8.8 HG LEU 126 - QG1 VAL 80 far 0 96 0 - 8.6-9.1 HG12 ILE 91 - QG2 THR 74 far 0 58 0 - 8.6-9.0 HB3 LEU 66 - QD2 LEU 72 far 0 65 0 - 9.0-9.2 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 12 assignments used, quality = 1.00: * QD1 LEU 126 + QD2 LEU 126 OK 100 100 100 100 1.9-2.0 2.1=100 QD1 LEU 126 + QG2 THR 74 OK 82 88 100 93 1.9-2.4 4304=48, 9492/2.1=29...(25) HB3 LEU 116 - QG2 THR 74 far 0 56 0 - 5.2-5.6 QD2 LEU 79 - QG1 VAL 80 far 0 91 0 - 5.3-5.6 QD2 LEU 79 - QG2 THR 74 far 0 81 0 - 6.0-6.4 QD1 LEU 126 - QG1 VAL 80 far 0 96 0 - 6.6-6.8 QD2 LEU 79 - QD2 LEU 126 far 0 97 0 - 7.7-8.4 QD2 LEU 64 - QD2 LEU 72 far 0 64 0 - 8.2-8.4 QD1 LEU 126 - QD2 LEU 72 far 0 66 0 - 8.2-8.5 HB3 LEU 116 - QD2 LEU 126 far 0 71 0 - 9.0-10.5 QD2 LEU 64 - QG2 THR 74 far 0 86 0 - 9.0-9.4 HB3 LEU 116 - QD2 LEU 72 far 0 39 0 - 9.6-9.8 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 2 assignments used, quality = 1.00: * HB3 SER 127 + HA SER 127 OK 100 100 100 100 2.6-2.8 3.0=100 HA GLU 122 - HA SER 127 far 0 90 0 - 10.0-10.7 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 - 8.1-10.3 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 2 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 - 9.6-11.8 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 2 assignments used, quality = 1.00: * HA SER 127 + HB3 SER 127 OK 100 100 100 100 2.6-2.8 3.0=100 HA TYR 117 - HB3 SER 127 far 0 57 0 - 8.6-9.2 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 2 assignments used, quality = 1.00: * HB2 SER 127 + HB3 SER 127 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLN 133 - HB3 SER 127 far 0 100 0 - 9.0-9.1 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 2.2-2.2 3.0=100 HB2 ASN 130 - HA ASN 128 far 0 85 0 - 6.9-7.0 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 2.9-2.9 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 2.2-2.2 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 2.9-2.9 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 0 85 0 - 4.2-4.2 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 2.4-2.4 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 2.4-2.4 4347=100, 1.8/4349=77...(37) HD3 PRO 129 + HA ASN 128 OK 73 73 100 100 2.5-2.5 3.8=98, 1.8/4347=78...(35) 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 2.5-2.5 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 2.5-2.5 4349=100, 1.8/4347=76...(35) HD2 PRO 129 + HA ASN 128 OK 73 73 100 100 2.4-2.4 3.8=93, 1.8/4349=75...(37) 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 3.6-3.6 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 4 assignments used, quality = 1.00: * HB2 PRO 129 + HD2 PRO 129 OK 100 100 100 100 3.9-3.9 3.0=100 HB2 GLU 131 - HD2 PRO 129 far 0 100 0 - 8.5-8.6 HG2 GLU 122 - HD2 PRO 129 far 0 99 0 - 8.5-11.0 HG2 PRO 118 - HD2 PRO 129 far 0 83 0 - 9.9-10.8 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 3.0-3.0 3.0=100 HB2 GLU 120 - HD2 PRO 129 far 0 100 0 - 7.8-10.3 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 1 assignment used, quality = 1.00: * HG2 PRO 129 + HD2 PRO 129 OK 100 100 100 100 2.3-2.3 2.3=100 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 5 assignments used, quality = 1.00: * HG3 PRO 129 + HD2 PRO 129 OK 100 100 100 100 3.0-3.0 2.3=100 HG2 GLU 131 - HD2 PRO 129 far 0 97 0 - 7.1-7.4 HG3 GLU 120 - HD2 PRO 129 far 0 68 0 - 7.8-9.4 HG2 GLU 120 - HD2 PRO 129 far 0 83 0 - 8.6-10.5 HG2 MET 113 - HD2 PRO 129 far 0 96 0 - 9.1-9.8 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 4.1-4.1 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 3 assignments used, quality = 1.00: * HB2 PRO 129 + HD3 PRO 129 OK 100 100 100 100 4.0-4.0 3.0=100 HB2 GLU 131 - HD3 PRO 129 far 0 100 0 - 7.6-7.7 HG2 GLU 122 - HD3 PRO 129 far 0 99 0 - 9.8-12.6 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 3.9-3.9 3.0=100 HB2 GLU 120 - HD3 PRO 129 far 0 100 0 - 9.4-11.9 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 2.7-2.7 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 4 assignments used, quality = 1.00: * HG3 PRO 129 + HD3 PRO 129 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 GLU 131 - HD3 PRO 129 far 0 97 0 - 6.8-7.0 HG3 GLU 120 - HD3 PRO 129 far 0 68 0 - 9.2-10.9 HG2 GLU 120 - HD3 PRO 129 far 0 83 0 - 10.0-11.9 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 2 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 - 7.4-7.5 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 - 7.8-10.3 Violated in 0 structures by 0.00 A. Peak 4370 from aliabs.peaks (2.17, 4.63, 65.40 ppm; 4.20 A increased from 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 - 8.7-9.3 Violated in 0 structures by 0.00 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 131 - HA PRO 129 far 0 97 0 - 5.7-5.9 HG2 MET 113 - HA PRO 129 far 0 96 0 - 6.5-7.1 HB3 MET 113 - HA PRO 129 far 0 99 0 - 8.1-9.0 HG3 GLU 120 - HA PRO 129 far 0 68 0 - 8.2-9.8 HG2 GLU 120 - HA PRO 129 far 0 83 0 - 8.2-10.5 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 3.6-3.6 3.6=100 HD3 PRO 129 + HA PRO 129 OK 73 73 100 100 4.1-4.1 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 4.1-4.1 3.6=100 HD2 PRO 129 + HA PRO 129 OK 73 73 100 100 3.6-3.6 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 - 9.3-10.1 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 - 9.6-12.1 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 3 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 - 8.6-9.4 HB2 MET 113 - HB2 PRO 129 far 0 90 0 - 9.9-10.5 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 5 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 - 4.3-6.4 HG2 MET 113 - HB2 PRO 129 far 0 96 0 - 7.5-8.1 HG2 GLU 131 - HB2 PRO 129 far 0 97 0 - 7.9-8.1 HB3 MET 113 - HB2 PRO 129 far 0 99 0 - 9.7-10.6 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 2 assignments used, quality = 1.00: * HD2 PRO 129 + HB2 PRO 129 OK 100 100 100 100 3.9-3.9 3.0=100 HD3 PRO 129 + HB2 PRO 129 OK 73 73 100 100 4.0-4.0 3.0=100 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 2 assignments used, quality = 1.00: * HD3 PRO 129 + HB2 PRO 129 OK 100 100 100 100 4.0-4.0 3.0=100 HD2 PRO 129 + HB2 PRO 129 OK 73 73 100 100 3.9-3.9 3.0=100 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 - 8.7-9.8 HD2 ARG 49 - HB3 PRO 129 far 0 100 0 - 9.0-11.1 HG2 GLU 122 - HB3 PRO 129 far 0 99 0 - 9.2-11.8 HB2 GLU 131 - HB3 PRO 129 far 0 100 0 - 9.4-9.4 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 - 9.3-9.9 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 HG2 MET 113 - HB3 PRO 129 far 0 96 0 - 6.8-7.4 HG2 GLU 131 - HB3 PRO 129 far 0 97 0 - 7.8-8.0 HG3 GLU 120 - HB3 PRO 129 far 0 68 0 - 8.6-10.2 HG2 GLU 120 - HB3 PRO 129 far 0 83 0 - 8.9-10.9 HB3 MET 113 - HB3 PRO 129 far 0 99 0 - 9.1-10.0 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 3.0-3.0 3.0=100 HD3 PRO 129 + HB3 PRO 129 OK 73 73 100 100 3.9-3.9 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 3.9-3.9 3.0=100 HD2 PRO 129 + HB3 PRO 129 OK 73 73 100 100 3.0-3.0 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): 1 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 poor 14 55 25 - 4.9-5.4 HA ASN 139 - HB3 LYS 86 far 0 45 0 - 6.6-8.0 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 HB3 GLU 142 - HB3 LYS 86 far 0 53 0 - 7.8-9.8 HG2 GLU 122 - HG2 PRO 129 far 0 99 0 - 8.7-11.5 HD2 ARG 49 - HG2 PRO 129 far 0 100 0 - 9.5-11.5 HG2 PRO 118 - HG2 PRO 129 far 0 83 0 - 9.7-10.8 HB2 GLU 131 - HG2 PRO 129 far 0 100 0 - 9.8-9.9 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 - 9.2-11.6 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 7 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 - 7.9-10.7 HG3 GLU 142 - HB3 LYS 86 far 0 51 0 - 8.2-11.3 HG3 GLU 90 - HB3 LYS 86 far 0 55 0 - 8.5-9.5 HG2 GLU 131 - HG2 PRO 129 far 0 97 0 - 8.6-8.9 HG2 MET 113 - HG2 PRO 129 far 0 96 0 - 9.1-9.7 HG3 GLU 120 - HG2 PRO 129 far 0 68 0 - 9.6-11.2 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 4 assignments used, quality = 1.00: * HD2 PRO 129 + HG2 PRO 129 OK 100 100 100 100 2.3-2.3 2.3=100 HD3 PRO 129 + HG2 PRO 129 OK 73 73 100 100 2.7-2.7 2.3=100 HA LYS 86 + HB3 LYS 86 OK 33 33 100 100 2.3-3.0 3.0=100 HA2 GLY 143 - HB3 LYS 86 far 0 57 0 - 9.4-14.3 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 6 assignments used, quality = 1.00: * HD3 PRO 129 + HG2 PRO 129 OK 100 100 100 100 2.7-2.7 2.3=100 HD2 PRO 129 + HG2 PRO 129 OK 73 73 100 100 2.3-2.3 2.3=100 HA LYS 86 + HB3 LYS 86 OK 57 57 100 100 2.3-3.0 3.0=100 HA PHE 106 - HB3 LYS 86 far 0 54 0 - 7.9-10.5 HA3 GLY 143 - HB3 LYS 86 far 0 47 0 - 8.7-13.8 HA2 GLY 143 - HB3 LYS 86 far 0 35 0 - 9.4-14.3 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 - 8.6-8.7 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 1 assignment used, quality = 1.00: * HB3 PRO 129 + HG3 PRO 129 OK 100 100 100 100 3.0-3.0 2.3=100 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 1 assignment used, quality = 1.00: * HG2 PRO 129 + HG3 PRO 129 OK 100 100 100 100 1.8-1.8 1.8=100 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 3.0-3.0 2.3=100 HD3 PRO 129 + HG3 PRO 129 OK 73 73 100 100 2.3-2.3 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 2.3-2.3 2.3=100 HD2 PRO 129 + HG3 PRO 129 OK 73 73 100 100 3.0-3.0 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 2.8-2.8 3.0=100 HB2 ASN 128 - HA ASN 130 far 0 85 0 - 6.4-6.4 Violated in 0 structures by 0.00 A. Peak 4410 from aliabs.peaks (2.94, 4.57, 55.90 ppm; 3.09 A increased from 2.75 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASN 130 + HA ASN 130 OK 100 100 100 100 2.9-2.9 3.0=100 HE2 LYS 61 - HA HIS 10 far 0 63 0 - 6.7-13.9 HE3 LYS 61 - HA HIS 10 far 0 55 0 - 7.6-14.1 HB3 HIS 14 - HA HIS 10 far 0 73 0 - 7.9-13.9 Violated in 0 structures by 0.00 A. Peak 4415 from aliabs.peaks (2.14, 4.57, 55.90 ppm; 4.17 A): 2 out of 2 assignments used, quality = 0.95: HB3 GLN 133 + HA ASN 130 OK 90 100 100 90 3.9-4.4 4.0/7674=49, 4529=49...(5) * HB2 GLN 133 + HA ASN 130 OK 44 100 50 88 4.2-4.7 4.0/7674=49, 4529=45...(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 = 0.95: * HB3 GLN 133 + HA ASN 130 OK 90 100 100 90 3.9-4.4 4.0/7674=49, 4529=49...(5) HB2 GLN 133 + HA ASN 130 OK 44 100 50 88 4.2-4.7 4.0/7674=49, 4529=45...(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 2.8-2.8 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 2.9-2.9 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 far 0 85 0 - 4.2-4.3 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 2.3-2.4 3.0=100 HB2 PRO 129 - HA GLU 131 far 0 100 0 - 8.0-8.0 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 2.5-2.6 3.0=100 HG3 GLU 131 + HA GLU 131 OK 93 93 100 100 3.8-3.8 4.2=100 Violated in 0 structures by 0.00 A. Peak 4435 from aliabs.peaks (2.27, 4.14, 58.26 ppm; 3.69 A increased from 3.48 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 131 + HA GLU 131 OK 100 100 100 100 3.6-3.6 4455=100, 1.8/4462=70...(17) HG3 PRO 129 - HA GLU 131 far 0 97 0 - 7.7-7.8 Violated in 0 structures by 0.00 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 3.8-3.8 4462=95, 1.8/4455=76...(22) HB3 GLU 131 + HA GLU 131 OK 93 93 100 100 2.5-2.6 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 2.3-2.8 4574=100, 7723/7711=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 2 assignments used, quality = 1.00: * HA GLU 131 + HB2 GLU 131 OK 100 100 100 100 2.3-2.4 3.0=100 HA ARG 145 - HB3 GLU 142 far 0 66 0 - 8.8-11.2 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 3.0-3.0 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): 2 out of 6 assignments used, quality = 1.00: * HG2 GLU 131 + HB2 GLU 131 OK 100 100 100 100 2.5-2.5 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 poor 13 89 35 40 4.6-8.3 4.9/6578=23, 8329/3.8=16 HG3 GLN 62 - HB3 LYS 61 far 0 88 0 - 5.7-8.1 HG3 PRO 129 - HB2 GLU 131 far 0 97 0 - 8.6-8.7 HG3 GLU 81 - HB2 GLU 131 far 0 85 0 - 9.0-9.7 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 3.0-3.0 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 0 83 0 - 5.5-9.8 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 2.5-2.6 3.0=100 HA LEU 126 - HB3 GLU 131 far 0 100 0 - 9.9-10.2 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 - 8.0-8.1 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 2 assignments used, quality = 1.00: * HG2 GLU 131 + HB3 GLU 131 OK 100 100 100 100 3.0-3.0 2.9=100 HG3 PRO 129 - HB3 GLU 131 far 0 97 0 - 7.2-7.3 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): 3 out of 10 assignments used, quality = 1.00: * HA GLU 131 + HG2 GLU 131 OK 100 100 100 100 3.6-3.6 4.2=100 HA GLU 120 + HG2 GLU 120 OK 73 73 100 100 2.6-3.9 3.8=100 HA GLU 120 + HG3 GLU 120 OK 56 56 100 100 2.6-3.2 3.8=100 HA LYS 76 - HG3 GLU 75 far 0 61 0 - 5.0-5.0 HA3 GLY 125 - HG3 GLU 120 far 0 71 0 - 5.8-7.7 HA LEU 126 - HG3 GLU 120 far 0 75 0 - 6.2-6.5 HA LEU 126 - HG2 GLU 120 far 0 92 0 - 7.1-7.8 HA3 GLY 125 - HG2 GLU 120 far 0 88 0 - 7.2-9.5 HA LEU 126 - HG2 GLU 131 far 0 100 0 - 8.9-9.2 HA ARG 145 - HG3 GLU 142 far 0 68 0 - 9.0-12.6 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 7 assignments used, quality = 1.00: * HB2 GLU 131 + HG2 GLU 131 OK 100 100 100 100 2.5-2.5 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 0 100 0 - 7.9-8.1 HG2 PRO 118 - HG3 GLU 120 far 0 55 0 - 8.7-9.4 HG2 PRO 118 - HG2 GLU 120 far 0 70 0 - 8.8-9.5 HG2 GLU 122 - HG3 GLU 120 far 0 74 0 - 8.9-10.3 HG2 GLU 122 - HG2 GLU 120 far 0 91 0 - 9.8-11.3 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 4 assignments used, quality = 1.00: * HB3 GLU 131 + HG2 GLU 131 OK 100 100 100 100 3.0-3.0 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 - 8.9-10.4 HG3 GLU 131 - HG2 GLU 120 far 0 83 0 - 9.0-11.2 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 4 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 3.0-3.0 2.9=100 HG3 GLU 131 - HG3 GLU 120 far 0 77 0 - 8.9-10.4 HG3 GLU 131 - HG2 GLU 120 far 0 93 0 - 9.0-11.2 Violated in 0 structures by 0.00 A. Peak 4462 from aliabs.peaks (4.14, 2.46, 36.81 ppm; 3.84 A increased from 3.61 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 131 + HG3 GLU 131 OK 100 100 100 100 3.8-3.8 4.2=79, 4455/1.8=78...(22) HA LEU 126 - HG3 GLU 131 far 0 100 0 - 8.5-8.7 HA3 GLY 125 - HG3 GLU 131 far 0 97 0 - 9.6-10.2 Violated in 2 structures by 0.00 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 3.0-3.0 2.9=100 HB2 PRO 129 - HG3 GLU 131 far 0 100 0 - 6.8-6.9 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 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 - 6.4-6.6 HG3 GLU 120 - HG3 GLU 131 far 0 92 0 - 8.9-10.4 HG2 GLU 120 - HG3 GLU 131 far 0 98 0 - 9.0-11.2 HG3 GLU 81 - HG3 GLU 131 far 0 85 0 - 9.4-10.2 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 1 assignment used, quality = 1.00: * HB2 LEU 132 + HA LEU 132 OK 100 100 100 100 2.3-2.4 2.9=100 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 5 assignments used, quality = 1.00: * HB3 LEU 132 + HA LEU 132 OK 100 100 100 100 3.0-3.0 2.9=100 HB2 LYS 34 + HA LYS 34 OK 42 42 100 100 3.0-3.0 3.0=100 HB ILE 136 - HA LEU 132 far 0 100 0 - 5.9-6.1 HG13 ILE 83 - HA LEU 132 far 0 98 0 - 6.3-6.6 QE MET 68 - HA LEU 26 far 0 36 0 - 8.6-9.1 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 3.3-3.3 3.7=100 HG2 LYS 36 - HA LYS 34 poor 8 42 20 - 4.0-6.2 HB2 ARG 35 - HA LYS 34 far 0 37 0 - 5.4-5.7 HB3 LEU 39 - HA LEU 26 far 0 56 0 - 6.0-6.8 HB2 ARG 35 - HA LEU 26 far 0 28 0 - 7.0-8.1 HB2 LEU 69 - HA LEU 26 far 0 54 0 - 8.5-9.2 HB VAL 82 - HA LEU 132 far 0 93 0 - 8.5-8.7 HB2 ARG 109 - HA LEU 132 far 0 96 0 - 9.1-9.9 HB3 LEU 39 - HA LYS 34 far 0 70 0 - 9.2-9.9 HG2 LYS 36 - HA LEU 26 far 0 33 0 - 9.8-11.4 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 - 8.6-8.8 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 2.1-2.3 4511=100, 8755/8748=59...(19) QD1 LEU 66 - HA LEU 26 far 0 56 0 - 6.9-7.4 QG1 VAL 71 - HA LYS 34 far 0 67 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 4477 from aliabs.peaks (1.54, 4.08, 57.69 ppm; 3.71 A): 1 out of 6 assignments used, quality = 1.00: * QB ALA 135 + HA LEU 132 OK 100 100 100 100 2.8-3.1 4586=100, 9628/4511=67...(14) HB2 LEU 29 - HA LEU 26 far 0 55 0 - 4.3-4.5 HB3 LEU 79 - HA LEU 132 far 0 97 0 - 5.6-5.8 HG2 ARG 109 - HA LEU 132 far 0 73 0 - 6.9-9.0 HG3 PRO 57 - HA LEU 26 far 0 41 0 - 9.3-10.4 HB2 LEU 29 - HA LYS 34 far 0 69 0 - 9.5-10.8 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 2.3-2.4 2.9=100 HD3 PRO 118 - HB2 LEU 132 far 0 96 0 - 9.4-10.0 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 3 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 - 7.0-7.4 HB ILE 136 - HB2 LEU 132 far 0 100 0 - 7.1-7.2 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 HB VAL 82 - HB2 LEU 132 far 0 93 0 - 9.0-9.3 HB2 ARG 109 - HB2 LEU 132 far 0 96 0 - 9.4-10.2 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 2.3-2.5 3.2=100 QG2 VAL 82 - HB2 LEU 132 far 0 63 0 - 8.9-9.1 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 2.3-2.4 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 3.0-3.0 2.9=100 HD3 PRO 118 - HB3 LEU 132 far 0 96 0 - 9.4-10.1 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 1 assignment used, quality = 1.00: * HG LEU 132 + HB3 LEU 132 OK 100 100 100 100 2.5-2.5 3.0=100 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 1 assignment used, quality = 1.00: * QD2 LEU 132 + HB3 LEU 132 OK 100 100 100 100 2.1-2.4 3.2=100 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 3.3-3.3 3.7=100 HA PRO 52 - HG2 ARG 49 far 0 32 0 - 5.5-6.6 HD3 PRO 118 - HG2 ARG 49 far 0 51 0 - 6.0-7.1 HA VAL 53 - HG2 ARG 49 far 0 57 0 - 8.5-9.7 HD3 PRO 118 - HG LEU 132 far 0 96 0 - 9.6-10.3 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 7 assignments used, quality = 1.00: * HB3 LEU 132 + HG LEU 132 OK 100 100 100 100 2.5-2.5 3.0=100 HB2 PRO 118 - HG2 ARG 49 far 0 55 0 - 4.4-6.6 HB ILE 136 - HG LEU 132 far 0 100 0 - 4.5-4.6 HG13 ILE 83 - HG LEU 132 far 0 98 0 - 6.6-6.9 HG2 PRO 52 - HG2 ARG 49 far 0 57 0 - 7.1-8.8 HB3 PRO 52 - HG2 ARG 49 far 0 57 0 - 7.7-9.1 HB3 GLU 122 - HG2 ARG 49 far 0 49 0 - 8.6-10.8 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 3 assignments used, quality = 1.00: * QD2 LEU 132 + HG LEU 132 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 82 - HG LEU 132 far 0 63 0 - 9.5-9.8 HG3 LYS 123 - HG2 ARG 49 far 0 45 0 - 9.7-12.4 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; 4.16 A increased from 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=100 HD3 PRO 118 - QD2 LEU 132 far 0 96 0 - 6.1-6.6 Violated in 0 structures by 0.00 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 2.3-2.5 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 2.1-2.4 3.2=100 HB ILE 136 - QD2 LEU 132 far 0 100 0 - 5.5-5.7 HG13 ILE 83 - QD2 LEU 132 far 0 98 0 - 6.0-6.3 HB2 PRO 118 - QD2 LEU 132 far 0 99 0 - 8.2-9.0 HB3 GLU 122 - QD2 LEU 132 far 0 93 0 - 9.6-11.2 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 4 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 - 6.7-7.2 HB VAL 82 - QD2 LEU 132 far 0 93 0 - 7.8-8.1 HG LEU 116 - QD2 LEU 132 far 0 68 0 - 9.1-9.5 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 - 8.8-9.4 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 2.1-2.3 4474=100, 8748/8755=58...(19) HD3 PRO 118 - QD1 LEU 132 far 0 96 0 - 8.0-8.5 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 2 assignments used, quality = 1.00: * HB2 LEU 132 + QD1 LEU 132 OK 100 100 100 100 2.3-2.4 3.2=100 HB3 LEU 87 - QD1 LEU 132 far 0 60 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 4513 from aliabs.peaks (1.94, 0.60, 23.67 ppm; 3.59 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 132 + QD1 LEU 132 OK 100 100 100 100 3.2-3.2 3.2=100 HG13 ILE 83 + QD1 LEU 132 OK 39 98 40 100 3.9-4.1 2.1/10004=87...(16) HB ILE 136 - QD1 LEU 132 far 0 100 0 - 4.6-4.6 HB2 ARG 140 - QD1 LEU 132 far 0 97 0 - 9.1-9.9 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 4 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 96 0 - 5.4-6.0 HB VAL 82 - QD1 LEU 132 far 0 93 0 - 5.9-6.0 HG LEU 116 - QD1 LEU 132 far 0 68 0 - 9.5-10.0 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 - 6.2-6.5 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 2.4-2.5 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 2.4-2.5 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 2.5-2.9 4550=100, 7706/7703=49...(21) * HG2 GLN 133 + HA GLN 133 OK 100 100 100 100 3.7-3.8 4.0=87, 1.8/4559=82...(13) 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 2.5-2.9 4559=100, 7707/7703=49...(21) HG2 GLN 133 + HA GLN 133 OK 100 100 100 100 3.7-3.8 4.0=87, 1.8/4559=82...(13) 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 2.7-2.8 4602=85, 2.5/9666=72...(17) HB3 LEU 132 - HA GLN 133 far 0 100 0 - 4.4-4.4 HB2 ARG 140 - HA GLN 133 far 0 99 0 - 8.3-9.0 HG13 ILE 83 - HA GLN 133 far 0 99 0 - 8.5-8.8 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 99 100 100 99 3.9-4.4 7674/4.0=75, 4415=67...(5) * HA ASN 130 + HB2 GLN 133 OK 98 100 100 98 4.2-4.7 7674/4.0=75, 4416/1.8=66...(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 2 assignments used, quality = 1.00: * HA GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-2.5 3.0=100 HA GLN 133 + HB3 GLN 133 OK 100 100 100 100 3.0-3.0 3.0=100 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 2.4-2.6 2.9=100 HG3 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-3.0 2.9=100 HG2 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.3-2.4 2.9=100 HG3 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.6-3.0 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: * HG3 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-3.0 2.9=100 HG2 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-2.6 2.9=100 HG3 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.6-3.0 2.9=100 HG2 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.3-2.4 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 99 100 100 99 3.9-4.4 7674/4.0=75, 4416=67...(5) HA ASN 130 + HB2 GLN 133 OK 98 100 100 98 4.2-4.7 7674/4.0=75, 4416/1.8=66...(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 2 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 2.4-2.5 3.0=100 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 2.3-2.4 2.9=100 HG3 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.6-3.0 2.9=100 HG2 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-2.6 2.9=100 HG3 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-3.0 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 2.6-3.0 2.9=100 HG2 GLN 133 + HB3 GLN 133 OK 100 100 100 100 2.3-2.4 2.9=100 HG3 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-3.0 2.9=100 HG2 GLN 133 + HB2 GLN 133 OK 100 100 100 100 2.4-2.6 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 4 assignments used, quality = 1.00: HA GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.5-2.9 4.0=81, 7703/7706=47...(21) * HA GLN 133 + HG2 GLN 133 OK 99 100 100 99 3.7-3.8 4.0=81, 7703/3.5=47...(13) HA3 GLY 50 - HG2 GLN 47 far 0 81 0 - 5.1-7.3 HA3 GLY 50 - HG3 GLN 47 far 0 81 0 - 5.7-8.1 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 7 assignments used, quality = 1.00: * HB2 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.4-2.6 2.9=100 HB3 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.3-2.4 2.9=100 HB2 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.6-3.0 2.9=100 HB VAL 53 - HG2 GLN 47 far 0 93 0 - 7.7-9.8 HB VAL 53 - HG3 GLN 47 far 0 93 0 - 8.2-9.7 HG3 PRO 118 - HG3 GLN 47 far 0 99 0 - 9.8-11.5 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 7 assignments used, quality = 1.00: * HB3 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.3-2.4 2.9=100 HB2 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.4-2.6 2.9=100 HB3 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.6-3.0 2.9=100 HB2 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.4-3.0 2.9=100 HB VAL 53 - HG2 GLN 47 far 0 91 0 - 7.7-9.8 HB VAL 53 - HG3 GLN 47 far 0 91 0 - 8.2-9.7 HG3 PRO 118 - HG3 GLN 47 far 0 99 0 - 9.8-11.5 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 6 assignments used, quality = 1.00: * HA GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.5-2.9 4.0=81, 7703/7707=47...(21) HA GLN 133 + HG2 GLN 133 OK 99 100 100 99 3.7-3.8 4.0=81, 7703/3.5=47...(13) HA3 GLY 50 - HG2 GLN 47 far 0 80 0 - 5.1-7.3 HA3 GLY 50 - HG3 GLN 47 far 0 80 0 - 5.7-8.1 HA LEU 66 - HG3 GLN 25 far 0 53 0 - 8.6-10.4 HA MET 68 - HG3 GLN 25 far 0 41 0 - 9.8-11.2 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 8 assignments used, quality = 1.00: * HB2 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.6-3.0 2.9=100 HB2 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.4-2.6 2.9=100 HB3 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.3-2.4 2.9=100 HG LEU 29 - HG3 GLN 25 far 0 46 0 - 4.1-4.9 HB VAL 53 - HG2 GLN 47 far 0 92 0 - 7.7-9.8 HB VAL 53 - HG3 GLN 47 far 0 92 0 - 8.2-9.7 HG3 PRO 118 - HG3 GLN 47 far 0 99 0 - 9.8-11.5 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 8 assignments used, quality = 1.00: * HB3 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.6-3.0 2.9=100 HB2 GLN 133 + HG3 GLN 133 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.3-2.4 2.9=100 HB2 GLN 133 + HG2 GLN 133 OK 100 100 100 100 2.4-2.6 2.9=100 HG LEU 29 - HG3 GLN 25 far 0 47 0 - 4.1-4.9 HB VAL 53 - HG2 GLN 47 far 0 90 0 - 7.7-9.8 HB VAL 53 - HG3 GLN 47 far 0 90 0 - 8.2-9.7 HG3 PRO 118 - HG3 GLN 47 far 0 99 0 - 9.8-11.5 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 2.8-3.5 4651=100, 1.8/4573=80...(11) HB2 ASN 84 - HA ALA 134 far 0 60 0 - 9.9-10.2 Violated in 0 structures by 0.00 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 3.0-3.3 4657=96, 1.8/4651=67...(10) 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 = 0.96: * HA GLU 131 + QB ALA 134 OK 96 100 100 96 2.3-2.8 4439=78, 7711/4575=36...(10) Violated in 1 structures by 0.00 A. Peak 4576 from aliabs.peaks (4.21, 1.48, 17.85 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 134 + QB ALA 134 OK 100 100 100 100 2.1-2.1 2.1=100 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 6 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 - 6.5-7.8 HG2 LYS 93 - HA LEU 95 far 0 77 0 - 7.5-7.8 HG2 ARG 109 - HA ALA 135 far 0 73 0 - 8.5-10.6 HG3 LYS 85 - HA ALA 135 far 0 98 0 - 9.0-9.5 HB3 LEU 79 - HA ALA 135 far 0 97 0 - 9.8-10.2 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 5 assignments used, quality = 1.00: HB3 SER 138 + HA ALA 135 OK 96 100 100 96 2.6-3.2 9721/2.1=66...(7) * HB2 SER 138 + HA ALA 135 OK 87 100 95 92 3.8-4.5 ~9721=47, 4.0/4583=47...(7) HA LEU 69 - HA LEU 95 far 0 71 0 - 6.4-7.0 HB3 SER 127 - HA ALA 135 far 0 100 0 - 8.9-9.2 HA VAL 63 - HA LEU 95 far 0 47 0 - 9.9-10.6 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 5 assignments used, quality = 1.00: * HB3 SER 138 + HA ALA 135 OK 96 100 100 96 2.6-3.2 9721/2.1=66...(7) HB2 SER 138 + HA ALA 135 OK 87 100 95 92 3.8-4.5 ~9721=47, 4.0/4583=47...(7) HA LEU 69 - HA LEU 95 far 0 72 0 - 6.4-7.0 HB3 SER 127 - HA ALA 135 far 0 100 0 - 8.9-9.2 HA VAL 63 - HA LEU 95 far 0 49 0 - 9.9-10.6 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 = 0.99: * HA LEU 132 + QB ALA 135 OK 99 100 100 99 2.8-3.1 4477=69, 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 3 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 - 6.5-6.9 HA3 GLY 78 - QB ALA 135 far 0 87 0 - 7.6-8.5 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 - 5.4-6.3 HG13 ILE 83 - HA ILE 136 far 0 99 0 - 5.8-6.1 HB3 LEU 132 - HA ILE 136 far 0 100 0 - 8.2-8.3 HB2 LYS 86 - HA ILE 136 far 0 95 0 - 9.7-10.6 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 2.4-2.4 4612=100, 2.3/4595=50...(23) QG2 ILE 83 + HA ILE 136 OK 55 60 100 91 2.1-2.4 7748/2.9=46...(13) QG2 VAL 80 - HA ILE 136 far 0 96 0 - 7.0-7.2 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 2.2-2.3 4620=90, 2.3/4612=78...(16) Violated in 0 structures by 0.00 A. Peak 4596 from aliabs.peaks (1.67, 3.71, 64.37 ppm; 3.49 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 136 + HA ILE 136 OK 100 100 100 100 3.3-3.4 4628=87, 2.3/4612=78...(18) HG2 ARG 140 - HA ILE 136 far 0 96 0 - 4.0-5.2 HG3 ARG 141 - HA ILE 136 far 0 90 0 - 7.9-10.2 Violated in 0 structures by 0.00 A. Peak 4597 from aliabs.peaks (0.78, 3.71, 64.37 ppm; 3.50 A increased from 3.29 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 136 + HA ILE 136 OK 100 100 100 100 3.3-3.5 4636=100, 2.1/4595=71...(22) QD1 LEU 79 - HA ILE 136 far 0 76 0 - 6.7-7.1 QD1 LEU 108 - HA ILE 136 far 0 97 0 - 9.5-10.7 Violated in 1 structures by 0.00 A. Peak 4600 from aliabs.peaks (2.83, 3.71, 64.37 ppm; 4.12 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 139 + HA ILE 136 OK 100 100 100 100 2.6-3.1 4687=71, 7795/7787=60...(12) HB3 ASN 139 + HA ILE 136 OK 44 73 60 99 4.2-4.8 1.8/4687=63, 4.0/7787=49...(13) 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 3 assignments used, quality = 0.84: HB2 ASN 139 + HA ILE 136 OK 73 73 100 100 2.6-3.1 10336/4612=63...(12) * HB3 ASN 139 + HA ILE 136 OK 40 100 40 99 4.2-4.8 1.8/4687=62, 4695=57...(13) HB3 ASN 84 - HA ILE 136 far 0 97 0 - 8.6-9.0 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 2.7-2.8 4528=100, 9666/2.5=86...(17) HA THR 110 - HB ILE 136 far 0 71 0 - 8.0-9.2 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 far 0 60 0 - 4.0-4.3 QG2 VAL 80 - HB ILE 136 far 0 96 0 - 6.7-6.8 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 2.9-3.0 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): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 136 + HB ILE 136 OK 100 100 100 100 2.7-2.8 2.9=100 HG2 ARG 140 - HB ILE 136 poor 19 96 20 - 4.7-5.7 HG3 ARG 141 - HB ILE 136 far 0 90 0 - 8.1-11.3 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 - 7.2-7.8 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 7 assignments used, quality = 1.00: * HA ILE 136 + QG2 ILE 136 OK 100 100 100 100 2.4-2.4 3.2=71, 4595/2.3=46...(23) HA THR 107 - QG2 ILE 101 far 0 68 0 - 5.9-6.3 HA LEU 108 - QG2 ILE 101 far 0 38 0 - 6.6-7.4 HA LEU 108 - QG2 ILE 56 far 0 33 0 - 7.9-8.6 HA THR 107 - QG2 ILE 136 far 0 100 0 - 8.0-9.2 HA LEU 108 - QG2 ILE 136 far 0 65 0 - 9.6-10.7 HA THR 107 - QG2 ILE 56 far 0 60 0 - 9.6-10.4 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 12 assignments used, quality = 1.00: * HB ILE 136 + QG2 ILE 136 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 MET 59 - QG2 ILE 101 far 2 45 5 - 2.9-5.9 HB2 ARG 140 - QG2 ILE 136 far 0 99 0 - 3.4-4.3 HB2 MET 59 - QG2 ILE 56 far 0 39 0 - 5.6-8.3 HG13 ILE 83 - QG2 ILE 136 far 0 99 0 - 6.4-6.8 HB3 PRO 98 - QG2 ILE 101 far 0 57 0 - 6.9-7.1 HB3 LEU 132 - QG2 ILE 136 far 0 100 0 - 7.0-7.2 HB2 LYS 61 - QG2 ILE 101 far 0 47 0 - 7.9-9.4 HB2 ARG 89 - QG2 ILE 101 far 0 69 0 - 8.6-10.7 QE MET 68 - QG2 ILE 56 far 0 44 0 - 9.5-10.1 HB2 LYS 61 - QG2 ILE 56 far 0 41 0 - 9.6-10.8 HB3 PRO 52 - QG2 ILE 56 far 0 61 0 - 9.9-10.9 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 8 assignments used, quality = 1.00: * HG12 ILE 136 + QG2 ILE 136 OK 100 100 100 100 2.8-2.9 2.3=100 QD1 LEU 29 - QG2 ILE 56 far 0 38 0 - 5.1-5.9 QG2 VAL 53 - QG2 ILE 56 far 0 35 0 - 5.1-6.4 QD2 LEU 69 - QG2 ILE 56 far 0 47 0 - 5.3-6.1 QD1 LEU 116 - QG2 ILE 56 far 0 60 0 - 5.7-7.1 QD2 LEU 69 - QG2 ILE 101 far 0 54 0 - 7.5-8.2 HB2 LEU 39 - QG2 ILE 56 far 0 41 0 - 8.2-9.2 QD2 LEU 69 - QG2 ILE 136 far 0 87 0 - 9.7-10.5 Violated in 1 structures by 0.00 A. Peak 4616 from aliabs.peaks (1.67, 0.89, 16.73 ppm; 3.03 A): 3 out of 15 assignments used, quality = 1.00: * HG13 ILE 136 + QG2 ILE 136 OK 100 100 100 100 2.0-2.1 2.3=100 HG2 ARG 140 + QG2 ILE 136 OK 70 96 80 92 2.3-3.9 11574=37, 1.8/11016=31...(11) HG LEU 26 + QG2 ILE 56 OK 20 39 55 93 2.9-4.0 10597/1481=31, 3215=22...(25) HB2 PRO 57 - QG2 ILE 56 far 0 57 0 - 4.3-4.6 HB3 LEU 26 - QG2 ILE 56 far 0 44 0 - 5.1-5.8 HG3 ARG 141 - QG2 ILE 136 far 0 90 0 - 6.2-9.0 HB2 PRO 57 - QG2 ILE 101 far 0 65 0 - 6.8-7.9 HG LEU 97 - QG2 ILE 101 far 0 55 0 - 6.8-7.7 HB2 LYS 114 - QG2 ILE 56 far 0 50 0 - 7.0-8.4 HB2 LEU 95 - QG2 ILE 56 far 0 61 0 - 7.2-8.0 HG LEU 97 - QG2 ILE 56 far 0 48 0 - 8.6-9.5 HG2 ARG 89 - QG2 ILE 101 far 0 69 0 - 9.2-11.3 HD3 LYS 93 - QG2 ILE 101 far 0 69 0 - 9.5-11.6 HB2 LEU 95 - QG2 ILE 101 far 0 69 0 - 9.6-10.2 HB2 MET 68 - QG2 ILE 56 far 0 60 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 4617 from aliabs.peaks (0.78, 0.89, 16.73 ppm; 3.13 A increased from 2.50 A): 1 out of 15 assignments used, quality = 1.00: * QD1 ILE 136 + QG2 ILE 136 OK 100 100 100 100 3.0-3.1 3.0=100 QD1 LEU 108 - QG2 ILE 101 far 0 63 0 - 4.8-5.6 QD2 LEU 108 - QG2 ILE 101 far 0 55 0 - 4.8-5.8 QD1 LEU 79 - QG2 ILE 136 far 0 76 0 - 6.1-6.6 QD2 LEU 108 - QG2 ILE 56 far 0 48 0 - 6.8-7.4 QD2 LEU 95 - QG2 ILE 56 far 0 42 0 - 6.9-7.7 QD2 LEU 95 - QG2 ILE 101 far 0 49 0 - 8.5-9.1 QD1 LEU 108 - QG2 ILE 136 far 0 97 0 - 8.6-9.6 QD1 LEU 108 - QG2 ILE 56 far 0 55 0 - 9.0-9.5 QG2 VAL 73 - QG2 ILE 56 far 0 61 0 - 9.1-9.8 QG2 VAL 73 - QG2 ILE 136 far 0 100 0 - 9.3-9.8 QG2 VAL 73 - QG2 ILE 101 far 0 69 0 - 9.4-10.2 QD2 LEU 108 - QG2 ILE 136 far 0 89 0 - 9.7-10.6 QD1 LEU 79 - QG2 ILE 101 far 0 45 0 - 9.9-10.5 QD1 LEU 79 - QG2 ILE 56 far 0 39 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 4620 from aliabs.peaks (3.71, 1.00, 28.66 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 136 + HG12 ILE 136 OK 100 100 100 100 2.2-2.3 4595=100, 4612/2.3=83...(16) HA THR 107 - HG12 ILE 136 far 0 100 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 4621 from aliabs.peaks (1.93, 1.00, 28.66 ppm; 4.03 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 136 + HG12 ILE 136 OK 100 100 100 100 2.9-3.0 2.9=100 HG13 ILE 83 - HG12 ILE 136 far 0 99 0 - 4.6-4.9 HB3 LEU 132 - HG12 ILE 136 far 0 100 0 - 6.7-6.9 HB2 ARG 140 - HG12 ILE 136 far 0 99 0 - 6.8-8.0 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 2.8-2.9 2.3=100 QG2 ILE 83 + HG12 ILE 136 OK 60 60 100 99 1.9-2.2 7748/7749=55...(13) QG2 VAL 80 - HG12 ILE 136 far 0 96 0 - 5.7-6.0 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 - 5.4-7.1 HG3 ARG 141 - HG12 ILE 136 far 0 90 0 - 9.9-12.4 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 4 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 - 5.1-5.5 QG2 VAL 73 - HG12 ILE 136 far 0 100 0 - 8.8-9.3 QD1 LEU 108 - HG12 ILE 136 far 0 97 0 - 8.9-10.0 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 3 assignments used, quality = 1.00: * HA ILE 136 + HG13 ILE 136 OK 100 100 100 100 3.3-3.4 4596=100, 4595/1.8=84...(18) HA ILE 91 - HD3 LYS 93 far 0 94 0 - 8.2-9.0 HA THR 107 - HG13 ILE 136 far 0 100 0 - 9.2-10.3 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 15 assignments used, quality = 1.00: * HB ILE 136 + HG13 ILE 136 OK 100 100 100 100 2.7-2.8 2.9=100 HB2 ARG 89 - HD3 LYS 93 far 0 95 0 - 5.1-7.2 HG13 ILE 83 - HG13 ILE 136 far 0 99 0 - 5.7-6.2 HB3 LEU 132 - HG13 ILE 136 far 0 100 0 - 6.6-6.8 HB2 ARG 140 - HG13 ILE 136 far 0 99 0 - 6.7-7.9 HB3 PRO 98 - HD3 LYS 93 far 0 82 0 - 7.0-9.2 HB2 PRO 118 - HD3 LYS 48 far 0 91 0 - 7.8-9.6 HG2 PRO 52 - HD3 LYS 48 far 0 91 0 - 8.0-11.5 HG2 PRO 52 - HD2 LYS 48 far 0 95 0 - 8.0-12.4 HB3 PRO 52 - HD3 LYS 48 far 0 92 0 - 8.1-10.9 HB3 PRO 52 - HD2 LYS 48 far 0 95 0 - 8.4-11.8 HB2 PRO 118 - HD2 LYS 48 far 0 94 0 - 8.6-11.2 HB3 GLU 122 - HD3 LYS 48 far 0 77 0 - 8.9-11.6 QE MET 68 - HD3 LYS 93 far 0 74 0 - 9.1-9.7 HB3 GLU 122 - HD2 LYS 48 far 0 81 0 - 9.6-13.2 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 8 assignments used, quality = 1.00: * QG2 ILE 136 + HG13 ILE 136 OK 100 100 100 100 2.0-2.1 2.3=100 QG2 ILE 83 + HG13 ILE 136 OK 21 60 35 98 3.2-3.8 3.1/10023=46...(13) QG2 VAL 80 - HG13 ILE 136 far 0 96 0 - 6.4-6.6 QD1 ILE 101 - HD3 LYS 93 far 0 95 0 - 7.0-8.3 QD1 LEU 97 - HD3 LYS 93 far 0 95 0 - 7.5-8.7 HB3 LEU 42 - HD3 LYS 48 far 0 59 0 - 9.5-10.8 QG2 ILE 101 - HD3 LYS 93 far 0 95 0 - 9.5-11.6 HB3 LEU 42 - HD2 LYS 48 far 0 63 0 - 9.6-12.0 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 3 assignments used, quality = 1.00: * HG12 ILE 136 + HG13 ILE 136 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 VAL 53 - HD3 LYS 48 far 0 57 0 - 8.3-9.6 QG2 VAL 53 - HD2 LYS 48 far 0 61 0 - 8.7-10.7 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 9 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 - 5.3-5.9 QD1 LEU 108 - HD3 LYS 93 far 0 89 0 - 7.7-8.9 QD1 LEU 72 - HD3 LYS 93 far 0 93 0 - 7.9-8.4 QD2 LEU 95 - HD3 LYS 93 far 0 72 0 - 8.0-8.7 QD2 LEU 108 - HD3 LYS 93 far 0 80 0 - 8.4-9.5 QD2 LEU 72 - HD3 LYS 93 far 0 84 0 - 8.5-9.0 QD1 LEU 108 - HG13 ILE 136 far 0 97 0 - 9.3-10.5 QG2 VAL 73 - HG13 ILE 136 far 0 100 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 4636 from aliabs.peaks (3.71, 0.78, 13.00 ppm; 3.49 A increased from 3.10 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 136 + QD1 ILE 136 OK 100 100 100 100 3.3-3.5 4597=100, 4595/2.1=71...(22) HA THR 107 - QD1 ILE 136 far 0 100 0 - 9.3-10.2 HA LEU 108 - QD1 ILE 136 far 0 65 0 - 9.4-10.4 Violated in 1 structures by 0.00 A. Peak 4637 from aliabs.peaks (1.93, 0.78, 13.00 ppm; 2.90 A): 1 out of 4 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 - 3.7-3.9 HG13 ILE 83 - QD1 ILE 136 far 0 99 0 - 4.5-4.8 HB2 ARG 140 - QD1 ILE 136 far 0 99 0 - 7.0-7.6 Violated in 0 structures by 0.00 A. Peak 4638 from aliabs.peaks (0.89, 0.78, 13.00 ppm; 3.13 A increased from 2.50 A): 2 out of 3 assignments used, quality = 1.00: * QG2 ILE 136 + QD1 ILE 136 OK 100 100 100 100 3.0-3.1 3.0=100 QG2 ILE 83 + QD1 ILE 136 OK 58 60 100 97 2.7-3.0 10319/9689=47...(16) QG2 VAL 80 - QD1 ILE 136 far 0 96 0 - 3.8-3.9 Violated in 0 structures by 0.00 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 QD2 LEU 69 - QD1 ILE 136 far 0 87 0 - 8.9-9.4 QD1 LEU 116 - QD1 ILE 136 far 0 100 0 - 9.4-9.8 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 - 5.9-6.9 HG3 ARG 141 - QD1 ILE 136 far 0 90 0 - 8.9-11.3 HB2 LYS 114 - QD1 ILE 136 far 0 90 0 - 9.4-10.2 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 2.6-2.7 3.0=99, 7767/2.9=46...(9) 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 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 4649 from aliabs.peaks (1.93, 4.47, 56.38 ppm; 4.50 A increased from 3.60 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 140 + HA ASP 137 OK 100 100 100 100 2.4-4.4 4712=100, 7824/7814=78...(14) HB ILE 136 + HA ASP 137 OK 99 99 100 100 4.3-4.4 2.1/9679=92, 7761/2.9=86...(24) Violated in 0 structures by 0.00 A. Peak 4650 from aliabs.peaks (1.89, 4.47, 56.38 ppm; 4.56 A increased from 4.05 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 140 + HA ASP 137 OK 100 100 100 100 3.8-4.5 4722=96, 1.8/4712=83...(12) HB3 ARG 141 - HA ASP 137 far 10 100 10 - 4.8-5.7 HB2 ARG 144 - HA ASP 137 far 0 83 0 - 9.2-15.7 Violated in 0 structures by 0.00 A. Peak 4651 from aliabs.peaks (4.21, 2.69, 40.38 ppm; 3.62 A increased from 3.41 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 134 + HB2 ASP 137 OK 100 100 100 100 2.8-3.5 4572=99, 4573/1.8=78...(11) HA ARG 141 - HB2 ASP 137 far 0 71 0 - 7.5-8.4 Violated in 0 structures by 0.00 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 2.6-2.7 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 2 assignments used, quality = 1.00: * HA ALA 134 + HB3 ASP 137 OK 100 100 100 100 3.0-3.3 4573=100, 4651/1.8=68...(10) HA ARG 141 - HB3 ASP 137 far 0 71 0 - 7.0-7.7 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 3.0-3.0 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 1 28 5 - 2.5-12.8 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: * HB2 SER 138 + HA SER 138 OK 96 100 100 96 2.7-2.9 3.0=84, ~7782=22...(11) HB3 SER 138 + HA SER 138 OK 96 100 100 96 2.8-3.0 3.0=84, 7781/2.9=45...(10) 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: HB2 SER 138 + HA SER 138 OK 96 100 100 96 2.7-2.9 3.0=84, ~7782=22...(11) * HB3 SER 138 + HA SER 138 OK 96 100 100 96 2.8-3.0 3.0=84, 7781/2.9=45...(10) 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 12 assignments used, quality = 1.00: HA SER 138 + HB2 SER 138 OK 99 99 100 100 2.7-2.9 3.0=100 HA SER 138 + HB3 SER 138 OK 99 99 100 100 2.8-3.0 3.0=100 HA ALA 135 + HB3 SER 138 OK 86 100 100 86 2.6-3.2 4584=44, 2.1/9721=33...(8) ! HA ALA 135 - HB2 SER 138 far 0 100 0 - 3.8-4.5 HB THR 102 - HB2 SER 103 far 0 23 0 - 5.1-7.0 HB THR 99 - HB3 SER 100 far 0 75 0 - 5.7-6.9 HA GLU 142 - HB2 SER 138 far 0 95 0 - 6.9-8.7 HB THR 92 - HB3 SER 100 far 0 70 0 - 7.7-10.0 HA ARG 141 - HB2 SER 138 far 0 73 0 - 7.8-8.1 HA ARG 141 - HB3 SER 138 far 0 73 0 - 8.2-8.6 HA GLU 142 - HB3 SER 138 far 0 94 0 - 8.2-9.9 HB THR 102 - HB3 SER 100 far 0 39 0 - 8.5-10.0 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 13 assignments used, quality = 1.00: * HA SER 138 + HB2 SER 138 OK 100 100 100 100 2.7-2.9 3.0=100 HA SER 138 + HB3 SER 138 OK 100 100 100 100 2.8-3.0 3.0=100 HA ALA 135 + HB3 SER 138 OK 85 99 100 86 2.6-3.2 4584=44, 2.1/9721=33...(8) HA ALA 135 - HB2 SER 138 far 0 99 0 - 3.8-4.5 HB THR 99 - HB3 SER 100 far 0 77 0 - 5.7-6.9 HA GLU 142 - HB2 SER 138 far 0 85 0 - 6.9-8.7 HA ARG 140 - HB2 SER 138 far 0 65 0 - 7.7-8.1 HB THR 92 - HB3 SER 100 far 0 62 0 - 7.7-10.0 HA ARG 141 - HB2 SER 138 far 0 57 0 - 7.8-8.1 HA ARG 140 - HB3 SER 138 far 0 65 0 - 7.9-8.5 HA ARG 141 - HB3 SER 138 far 0 57 0 - 8.2-8.6 HA GLU 142 - HB3 SER 138 far 0 85 0 - 8.2-9.9 HA ARG 140 - HB2 SER 103 far 0 25 0 - 8.4-11.6 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 12 assignments used, quality = 1.00: HA SER 138 + HB3 SER 138 OK 99 99 100 100 2.8-3.0 3.0=100 HA SER 138 + HB2 SER 138 OK 99 99 100 100 2.7-2.9 3.0=100 * HA ALA 135 + HB3 SER 138 OK 86 100 100 86 2.6-3.2 4584=44, 2.1/9721=33...(8) HA ALA 135 - HB2 SER 138 far 0 100 0 - 3.8-4.5 HB THR 102 - HB2 SER 103 far 0 24 0 - 5.1-7.0 HB THR 99 - HB3 SER 100 far 0 78 0 - 5.7-6.9 HA GLU 142 - HB2 SER 138 far 0 94 0 - 6.9-8.7 HB THR 92 - HB3 SER 100 far 0 74 0 - 7.7-10.0 HA ARG 141 - HB2 SER 138 far 0 73 0 - 7.8-8.1 HA ARG 141 - HB3 SER 138 far 0 73 0 - 8.2-8.6 HA GLU 142 - HB3 SER 138 far 0 95 0 - 8.2-9.9 HB THR 102 - HB3 SER 100 far 0 41 0 - 8.5-10.0 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 13 assignments used, quality = 1.00: * HA SER 138 + HB3 SER 138 OK 100 100 100 100 2.8-3.0 3.0=100 HA SER 138 + HB2 SER 138 OK 100 100 100 100 2.7-2.9 3.0=100 HA ALA 135 + HB3 SER 138 OK 85 99 100 86 2.6-3.2 4584=44, 2.1/9721=33...(8) HA ALA 135 - HB2 SER 138 far 0 99 0 - 3.8-4.5 HB THR 99 - HB3 SER 100 far 0 80 0 - 5.7-6.9 HA GLU 142 - HB2 SER 138 far 0 85 0 - 6.9-8.7 HA ARG 140 - HB2 SER 138 far 0 65 0 - 7.7-8.1 HB THR 92 - HB3 SER 100 far 0 65 0 - 7.7-10.0 HA ARG 141 - HB2 SER 138 far 0 57 0 - 7.8-8.1 HA ARG 140 - HB3 SER 138 far 0 65 0 - 7.9-8.5 HA ARG 141 - HB3 SER 138 far 0 57 0 - 8.2-8.6 HA GLU 142 - HB3 SER 138 far 0 85 0 - 8.2-9.9 HA ARG 140 - HB2 SER 103 far 0 27 0 - 8.4-11.6 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, 7795/3.0=47...(12) HB3 ASN 139 + HA ASN 139 OK 73 73 100 100 2.5-2.7 3.0=99, 3.5/7808=31...(11) 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 2.5-2.7 3.0=95, 3.5/7808=30...(11) HB2 ASN 139 + HA ASN 139 OK 73 73 100 99 3.0-3.0 3.0=95, 7796/3.0=47...(10) HB3 ASN 84 - HA ASN 139 far 0 97 0 - 8.8-9.5 HB3 ASN 84 - HA LEU 87 far 0 42 0 - 9.0-9.8 HB3 TYR 119 - HA ARG 124 far 0 33 0 - 9.8-10.2 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 1 assignment used, quality = 1.00: * HA ILE 136 + HB2 ASN 139 OK 100 100 100 100 2.6-3.1 7787/7795=73, 4600=70...(12) 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 3 assignments used, quality = 1.00: * HA ASN 139 + HB2 ASN 139 OK 100 100 100 100 3.0-3.0 3.0=100 HA GLN 111 - HB3 ASN 54 far 0 59 0 - 9.6-12.7 HA ASP 16 - HB3 ASN 54 far 0 64 0 - 9.8-16.2 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 4.2-4.8 7787/4.0=68, 4600/1.8=66...(13) HA THR 107 - HB3 ASN 139 far 0 100 0 - 9.7-11.5 Violated in 0 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 2.5-2.7 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; 3.19 A increased from 2.84 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 140 + HA ARG 140 OK 100 100 100 100 2.3-3.0 3.0=100 HB ILE 136 - HA ARG 140 far 0 99 0 - 7.4-8.2 Violated in 0 structures by 0.00 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 2.4-2.6 3.0=100 HB3 ARG 141 - HA ARG 140 far 0 100 0 - 5.5-5.7 HB2 ARG 144 - HA ARG 140 far 0 83 0 - 6.0-12.6 Violated in 0 structures by 0.00 A. Peak 4707 from aliabs.peaks (1.65, 4.29, 57.11 ppm; 3.80 A increased from 3.04 A): 1 out of 4 assignments used, quality = 1.00: * HG2 ARG 140 + HA ARG 140 OK 100 100 100 100 2.7-3.7 3.8=98, 2.9/4706=74...(25) HG3 ARG 141 - HA ARG 140 far 0 63 0 - 5.7-7.5 HG13 ILE 136 - HA ARG 140 far 0 96 0 - 7.8-8.7 HB2 ARG 145 - HA ARG 140 far 0 93 0 - 8.6-16.1 Violated in 0 structures by 0.00 A. Peak 4708 from aliabs.peaks (1.74, 4.29, 57.11 ppm; 3.10 A): 0 out of 3 assignments used, quality = 0.00: ! HG3 ARG 140 - HA ARG 140 far 0 100 0 - 3.7-4.0 HB3 ARG 144 - HA ARG 140 far 0 97 0 - 4.3-11.4 HB3 ARG 109 - HA ARG 140 far 0 87 0 - 9.1-10.4 Violated in 20 structures by 0.68 A. Peak 4709 from aliabs.peaks (3.22, 4.29, 57.11 ppm; 3.88 A): 1 out of 5 assignments used, quality = 0.40: * HD2 ARG 140 + HA ARG 140 OK 40 100 40 100 3.1-5.5 3.4/4706=68, 2.9/4707=60...(28) HD3 ARG 140 - HA ARG 140 far 10 100 10 - 4.1-5.4 HD3 ARG 144 - HA ARG 140 far 0 65 0 - 5.6-12.9 HD3 ARG 141 - HA ARG 140 far 0 97 0 - 5.9-8.8 HD2 ARG 141 - HA ARG 140 far 0 93 0 - 7.2-9.0 Violated in 15 structures by 0.73 A. Peak 4710 from aliabs.peaks (3.22, 4.29, 57.11 ppm; 3.88 A): 1 out of 5 assignments used, quality = 0.40: HD2 ARG 140 + HA ARG 140 OK 40 100 40 100 3.1-5.5 3.4/4706=68, 2.9/4707=60...(28) ! HD3 ARG 140 - HA ARG 140 far 10 100 10 - 4.1-5.4 HD3 ARG 144 - HA ARG 140 far 0 65 0 - 5.6-12.9 HD3 ARG 141 - HA ARG 140 far 0 97 0 - 5.9-8.8 HD2 ARG 141 - HA ARG 140 far 0 93 0 - 7.2-9.0 Violated in 15 structures by 0.73 A. Peak 4712 from aliabs.peaks (4.47, 1.93, 30.10 ppm; 4.40 A increased from 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 137 + HB2 ARG 140 OK 100 100 100 100 2.4-4.4 7814/7824=76...(14) Violated in 0 structures by 0.00 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 2.3-3.0 3.0=100 HA PRO 118 + HB2 PRO 118 OK 99 99 100 100 2.7-2.7 2.3=100 HA SER 138 - HB2 ARG 140 far 0 65 0 - 5.4-7.4 HA ARG 49 - HB2 PRO 118 far 0 64 0 - 7.0-8.4 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 - 4.2-6.5 HB2 ARG 144 - HB2 ARG 140 far 0 83 0 - 6.7-14.7 HB3 LYS 48 - HB2 PRO 118 far 0 87 0 - 7.3-10.8 HB2 LYS 48 - HB2 PRO 118 far 0 74 0 - 8.6-10.1 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 6 assignments used, quality = 1.00: * HG2 ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.4-2.9 2.9=100 HG3 ARG 141 - HB2 ARG 140 far 0 63 0 - 3.8-8.3 HG13 ILE 136 - HB2 ARG 140 far 0 96 0 - 6.7-7.9 HD3 LYS 48 - HB2 PRO 118 far 0 85 0 - 7.8-9.6 HD2 LYS 48 - HB2 PRO 118 far 0 95 0 - 8.6-11.2 HB2 ARG 145 - HB2 ARG 140 far 0 93 0 - 8.7-18.1 Violated in 0 structures by 0.00 A. Peak 4718 from aliabs.peaks (1.74, 1.93, 30.10 ppm; 3.15 A increased from 2.80 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 ARG 49 - HB2 PRO 118 far 0 99 0 - 5.0-6.7 HB3 ARG 144 - HB2 ARG 140 far 0 97 0 - 5.4-13.6 HB3 ARG 109 - HB2 ARG 140 far 0 87 0 - 8.3-11.3 Violated in 0 structures by 0.00 A. Peak 4719 from aliabs.peaks (3.22, 1.93, 30.10 ppm; 4.05 A increased from 3.41 A): 2 out of 7 assignments used, quality = 1.00: * HD2 ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.4-4.1 3.4=100 HD3 ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.8-4.1 3.4=100 HD3 ARG 141 - HB2 ARG 140 far 5 97 5 - 3.8-8.8 HD2 ARG 141 - HB2 ARG 140 far 0 93 0 - 4.7-9.9 HD3 ARG 144 - HB2 ARG 140 far 0 65 0 - 5.9-14.0 HG3 MET 46 - HB2 PRO 118 far 0 99 0 - 6.3-7.6 HB3 TYR 117 - HB2 PRO 118 far 0 99 0 - 6.9-7.0 Violated in 0 structures by 0.00 A. Peak 4720 from aliabs.peaks (3.22, 1.93, 30.10 ppm; 4.05 A increased from 3.41 A): 2 out of 7 assignments used, quality = 1.00: HD2 ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.4-4.1 3.4=100 * HD3 ARG 140 + HB2 ARG 140 OK 100 100 100 100 2.8-4.1 3.4=100 HD3 ARG 141 - HB2 ARG 140 far 5 97 5 - 3.8-8.8 HD2 ARG 141 - HB2 ARG 140 far 0 93 0 - 4.7-9.9 HD3 ARG 144 - HB2 ARG 140 far 0 65 0 - 5.9-14.0 HG3 MET 46 - HB2 PRO 118 far 0 99 0 - 6.3-7.6 HB3 TYR 117 - HB2 PRO 118 far 0 99 0 - 6.9-7.0 Violated in 0 structures by 0.00 A. Peak 4722 from aliabs.peaks (4.47, 1.89, 30.10 ppm; 4.62 A increased from 3.89 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 137 + HB3 ARG 140 OK 100 100 100 100 3.8-4.5 4650=100, 4712/1.8=85...(12) HA ASP 137 - HB3 ARG 141 far 14 90 15 - 4.8-5.7 Violated in 0 structures by 0.00 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 2.4-2.6 4706=100, 2.9/7825=37...(28) HA SER 138 + HB3 ARG 141 OK 33 53 85 73 2.7-3.3 9717=28, 10469/1.8=22...(11) HA ARG 140 - HB3 ARG 141 far 0 90 0 - 5.5-5.7 HA SER 138 - HB3 ARG 140 far 0 65 0 - 7.0-7.3 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 - 4.2-6.5 HB ILE 136 - HB3 ARG 140 far 0 99 0 - 6.9-7.6 HB ILE 136 - HB3 ARG 141 far 0 87 0 - 8.6-9.4 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 2.8-3.0 2.9=100 HG3 ARG 141 + HB3 ARG 141 OK 51 51 100 100 2.4-2.6 2.8=100 HG2 ARG 140 - HB3 ARG 141 far 0 90 0 - 3.8-6.4 HG3 ARG 141 - HB3 ARG 140 far 0 63 0 - 4.6-7.4 HB2 ARG 145 - HB3 ARG 140 far 0 93 0 - 7.2-17.0 HG13 ILE 136 - HB3 ARG 140 far 0 96 0 - 7.9-8.6 HB2 ARG 145 - HB3 ARG 141 far 0 80 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 4728 from aliabs.peaks (1.74, 1.89, 30.10 ppm; 2.97 A increased from 2.64 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 140 + HB3 ARG 140 OK 100 100 100 100 2.5-2.9 2.9=100 HG3 ARG 140 - HB3 ARG 141 far 0 90 0 - 3.8-6.5 HB3 ARG 144 - HB3 ARG 140 far 0 97 0 - 4.4-12.9 HB3 ARG 144 - HB3 ARG 141 far 0 85 0 - 5.9-10.5 Violated in 0 structures by 0.00 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 2.1-3.7 3.4=100 * HD2 ARG 140 + HB3 ARG 140 OK 100 100 100 100 2.2-3.7 3.4=100 HD3 ARG 141 + HB3 ARG 141 OK 85 85 100 100 2.2-3.7 3.5=100 HD2 ARG 141 + HB3 ARG 141 OK 80 80 100 100 2.6-3.7 3.5=100 HD3 ARG 144 - HB3 ARG 140 far 0 65 0 - 4.6-13.9 HD2 ARG 140 - HB3 ARG 141 far 0 90 0 - 4.8-8.5 HD3 ARG 140 - HB3 ARG 141 far 0 90 0 - 4.8-8.5 HD3 ARG 141 - HB3 ARG 140 far 0 97 0 - 5.4-9.2 HD3 ARG 144 - HB3 ARG 141 far 0 53 0 - 6.0-12.7 HD2 ARG 141 - HB3 ARG 140 far 0 93 0 - 6.2-9.2 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 2.1-3.7 3.4=100 HD2 ARG 140 + HB3 ARG 140 OK 100 100 100 100 2.2-3.7 3.4=100 HD3 ARG 141 + HB3 ARG 141 OK 85 85 100 100 2.2-3.7 3.5=100 HD2 ARG 141 + HB3 ARG 141 OK 80 80 100 100 2.6-3.7 3.5=100 HD3 ARG 144 - HB3 ARG 140 far 0 65 0 - 4.6-13.9 HD2 ARG 140 - HB3 ARG 141 far 0 90 0 - 4.8-8.5 HD3 ARG 140 - HB3 ARG 141 far 0 90 0 - 4.8-8.5 HD3 ARG 141 - HB3 ARG 140 far 0 97 0 - 5.4-9.2 HD3 ARG 144 - HB3 ARG 141 far 0 53 0 - 6.0-12.7 HD2 ARG 141 - HB3 ARG 140 far 0 93 0 - 6.2-9.2 Violated in 0 structures by 0.00 A. Peak 4733 from aliabs.peaks (4.29, 1.65, 27.04 ppm; 3.82 A increased from 3.39 A): 2 out of 5 assignments used, quality = 1.00: * HA ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.7-3.7 3.8=100 HA ARG 89 + HG2 ARG 89 OK 77 77 100 100 3.3-3.9 3.8=100 HB THR 99 - HG2 ARG 89 far 0 46 0 - 4.2-7.1 HA SER 138 - HG2 ARG 140 far 0 65 0 - 4.7-6.4 HA SER 100 - HG2 ARG 89 far 0 77 0 - 8.6-11.3 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 7 assignments used, quality = 1.00: * HB2 ARG 140 + HG2 ARG 140 OK 100 100 100 100 2.4-2.9 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 0 99 0 - 4.7-5.7 HB2 LYS 86 - HG2 ARG 89 far 0 79 0 - 5.8-9.9 HB ILE 101 - HG2 ARG 89 far 0 54 0 - 9.4-11.3 HG13 ILE 83 - HG2 ARG 140 far 0 100 0 - 9.5-11.2 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 2.8-3.0 2.9=100 HB3 ARG 89 + HG2 ARG 89 OK 77 77 100 100 2.4-3.0 2.8=100 HB3 LYS 93 - HG2 ARG 89 far 0 80 0 - 3.7-7.5 HB3 ARG 141 - HG2 ARG 140 far 0 100 0 - 3.8-6.4 HB2 ARG 144 - HG2 ARG 140 far 0 83 0 - 7.8-14.7 HB3 LYS 85 - HG2 ARG 89 far 0 48 0 - 8.0-11.1 HB ILE 101 - HG2 ARG 89 far 0 73 0 - 9.4-11.3 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 - 6.4-13.2 HB2 LYS 85 - HG2 ARG 89 far 0 58 0 - 7.3-10.5 HB3 ARG 109 - HG2 ARG 140 far 0 87 0 - 7.9-10.4 HG LEU 95 - HG2 ARG 89 far 0 62 0 - 8.9-11.1 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: 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 100 100 100 100 2.3-2.9 2.9=100 HD3 ARG 89 + HG2 ARG 89 OK 64 64 100 100 2.3-3.0 3.0=100 HD2 ARG 141 - HG2 ARG 140 far 0 93 0 - 4.7-9.7 HD3 ARG 141 - HG2 ARG 140 far 0 97 0 - 5.3-9.7 HD3 ARG 144 - HG2 ARG 140 far 0 65 0 - 6.7-15.0 HA VAL 73 - HG2 ARG 89 far 0 67 0 - 9.8-12.1 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: * 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 100 100 100 100 2.3-2.9 2.9=100 HD3 ARG 89 + HG2 ARG 89 OK 64 64 100 100 2.3-3.0 3.0=100 HD2 ARG 141 - HG2 ARG 140 far 0 93 0 - 4.7-9.7 HD3 ARG 141 - HG2 ARG 140 far 0 97 0 - 5.3-9.7 HD3 ARG 144 - HG2 ARG 140 far 0 65 0 - 6.7-15.0 HA VAL 73 - HG2 ARG 89 far 0 67 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 4742 from aliabs.peaks (4.29, 1.74, 27.04 ppm; 3.75 A increased from 3.16 A): 2 out of 5 assignments used, quality = 1.00: * HA ARG 140 + HG3 ARG 140 OK 100 100 100 100 3.7-4.0 3.8=94, 4707/1.8=73...(22) HA ARG 89 + HG3 ARG 89 OK 64 65 100 99 2.5-3.8 3.8=99 HB THR 99 - HG3 ARG 89 poor 11 37 30 - 2.6-6.2 HA SER 138 - HG3 ARG 140 far 0 65 0 - 5.0-6.3 HA SER 100 - HG3 ARG 89 far 0 65 0 - 7.0-11.1 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 7 assignments used, quality = 1.00: * HB2 ARG 140 + HG3 ARG 140 OK 99 100 100 99 2.2-3.0 2.9=88, 7824/7827=39...(25) HB2 ARG 89 + HG3 ARG 89 OK 66 66 100 100 2.4-3.0 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 - 4.1-6.3 HB2 LYS 86 - HG3 ARG 89 far 0 67 0 - 6.3-10.2 HB ILE 101 - HG3 ARG 89 far 0 44 0 - 7.7-11.4 HB3 PRO 98 - HG3 ARG 89 far 0 43 0 - 8.7-12.8 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 2.5-2.9 2.9=96, 7825/7827=33...(27) 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 - 3.6-7.1 HB3 ARG 141 - HG3 ARG 140 far 0 100 0 - 3.8-6.5 HB ILE 101 - HG3 ARG 89 far 0 61 0 - 7.7-11.4 HB2 ARG 144 - HG3 ARG 140 far 0 83 0 - 8.5-15.5 HB3 LYS 85 - HG3 ARG 89 far 0 39 0 - 9.1-12.2 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 7 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 HG3 ARG 141 - HG3 ARG 140 far 3 63 5 - 2.7-8.0 HD3 LYS 93 - HG3 ARG 89 far 0 63 0 - 3.6-7.6 HG13 ILE 136 - HG3 ARG 140 far 0 96 0 - 5.6-7.9 HG LEU 97 - HG3 ARG 89 far 0 34 0 - 8.1-10.4 HB2 ARG 145 - HG3 ARG 140 far 0 93 0 - 9.3-18.9 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 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 100 100 100 100 2.4-3.0 2.9=100 HD3 ARG 89 + HG3 ARG 89 OK 53 53 100 100 2.3-3.0 3.0=100 HD3 ARG 141 - HG3 ARG 140 far 0 97 0 - 4.2-9.5 HD2 ARG 141 - HG3 ARG 140 far 0 93 0 - 4.3-9.5 HD3 ARG 144 - HG3 ARG 140 far 0 65 0 - 7.3-15.5 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 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 100 100 100 100 2.4-3.0 2.9=100 HD3 ARG 89 + HG3 ARG 89 OK 53 53 100 100 2.3-3.0 3.0=100 HD3 ARG 141 - HG3 ARG 140 far 0 97 0 - 4.2-9.5 HD2 ARG 141 - HG3 ARG 140 far 0 93 0 - 4.3-9.5 HD3 ARG 144 - HG3 ARG 140 far 0 65 0 - 7.3-15.5 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 = 0.99: HA ARG 140 + HD3 ARG 140 OK 80 100 80 100 4.1-5.4 4709/1.8=96, 4706/3.4=90...(28) * HA ARG 140 + HD2 ARG 140 OK 65 100 65 100 3.1-5.5 4709=100, 4706/3.4=90...(28) HA ARG 89 + HD3 ARG 89 OK 58 59 100 98 2.3-5.0 2853/3.0=82, 5.5=69...(5) HA SER 138 + HD3 ARG 141 OK 51 54 100 93 2.6-5.0 9717/3.5=41...(9) HA SER 138 + HD2 ARG 141 OK 42 45 100 93 2.7-4.9 9717/3.5=41...(8) HB THR 99 - HD3 ARG 89 poor 17 33 50 - 2.0-7.4 HA SER 138 - HD2 ARG 140 far 0 65 0 - 5.8-8.6 HA ARG 140 - HD3 ARG 141 far 0 91 0 - 5.9-8.8 HA SER 100 - HD3 ARG 89 far 0 59 0 - 6.4-10.5 HA SER 138 - HD3 ARG 140 far 0 65 0 - 6.5-8.5 HA ARG 140 - HD2 ARG 141 far 0 80 0 - 7.2-9.0 HA THR 18 - HD2 ARG 55 far 0 44 0 - 8.1-20.7 Violated in 0 structures by 0.00 A. Peak 4752 from aliabs.peaks (1.93, 3.22, 43.34 ppm; 4.33 A): 5 out of 16 assignments used, quality = 1.00: * HB2 ARG 140 + HD2 ARG 140 OK 100 100 100 100 2.4-4.1 3.4=100 HB2 ARG 140 + HD3 ARG 140 OK 100 100 100 100 2.8-4.1 3.4=100 HB2 ARG 89 + HD3 ARG 89 OK 60 60 100 100 2.6-3.8 3.5=100 HB3 ARG 89 + HD3 ARG 89 OK 33 33 100 100 2.1-3.6 3.5=100 HB ILE 136 + HD3 ARG 140 OK 25 99 25 99 4.3-7.3 ~11574=42, ~11016=39...(15) HB2 ARG 140 - HD3 ARG 141 far 5 91 5 - 3.8-8.8 HB ILE 136 - HD2 ARG 140 far 0 99 0 - 4.7-6.5 HB2 ARG 140 - HD2 ARG 141 far 0 80 0 - 4.7-9.9 HG2 PRO 52 - HD2 ARG 55 far 0 61 0 - 6.5-14.3 HB2 LYS 86 - HD3 ARG 89 far 0 61 0 - 6.6-10.5 HB3 PRO 52 - HD2 ARG 55 far 0 62 0 - 7.1-13.0 HB ILE 101 - HD3 ARG 89 far 0 40 0 - 7.3-11.6 HB ILE 136 - HD3 ARG 141 far 0 88 0 - 7.9-12.3 HB ILE 136 - HD2 ARG 141 far 0 77 0 - 8.0-12.3 HB3 GLN 111 - HD2 ARG 55 far 0 33 0 - 8.0-13.4 HB3 PRO 98 - HD3 ARG 89 far 0 38 0 - 8.4-13.5 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 2.1-3.7 3.4=100 * HB3 ARG 140 + HD2 ARG 140 OK 100 100 100 100 2.2-3.7 3.4=100 HB3 ARG 141 + HD3 ARG 141 OK 91 91 100 100 2.2-3.7 3.5=100 HB3 ARG 141 + HD2 ARG 141 OK 79 79 100 100 2.6-3.7 3.5=100 HB3 ARG 89 + HD3 ARG 89 OK 59 59 100 100 2.1-3.6 3.5=100 HB3 LYS 93 - HD3 ARG 89 far 3 62 5 - 4.3-7.5 HB3 ARG 141 - HD2 ARG 140 far 0 100 0 - 4.8-8.5 HB3 ARG 141 - HD3 ARG 140 far 0 100 0 - 4.8-8.5 HB3 ARG 140 - HD3 ARG 141 far 0 91 0 - 5.4-9.2 HB3 ARG 140 - HD2 ARG 141 far 0 80 0 - 6.2-9.2 HB2 ARG 144 - HD3 ARG 140 far 0 83 0 - 6.2-16.0 HB ILE 101 - HD3 ARG 89 far 0 55 0 - 7.3-11.6 HB2 ARG 144 - HD2 ARG 140 far 0 83 0 - 7.6-16.6 HB2 ARG 144 - HD2 ARG 141 far 0 60 0 - 7.6-13.7 HB3 GLN 111 - HD2 ARG 55 far 0 65 0 - 8.0-13.4 HB2 ARG 144 - HD3 ARG 141 far 0 70 0 - 8.5-12.8 HB3 LYS 85 - HD3 ARG 89 far 0 35 0 - 8.9-12.5 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 20 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 100 100 100 100 2.3-2.9 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 2.3-3.0 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 6 63 10 - 3.1-9.9 HG3 ARG 141 - HD3 ARG 140 far 3 63 5 - 3.2-9.9 HD3 LYS 93 - HD3 ARG 89 far 3 57 5 - 4.3-8.7 HG2 ARG 140 - HD2 ARG 141 far 0 80 0 - 4.7-9.7 HG13 ILE 136 - HD3 ARG 140 far 0 96 0 - 4.9-8.8 HG13 ILE 136 - HD2 ARG 140 far 0 96 0 - 4.9-7.9 HG2 ARG 140 - HD3 ARG 141 far 0 91 0 - 5.3-9.7 HB2 PRO 57 - HD2 ARG 55 far 0 67 0 - 7.1-11.8 HB2 ARG 145 - HD3 ARG 140 far 0 93 0 - 7.1-18.8 HB2 LYS 114 - HD2 ARG 55 far 0 66 0 - 7.5-13.2 HG LEU 97 - HD3 ARG 89 far 0 30 0 - 8.2-12.6 HB2 ARG 145 - HD2 ARG 141 far 0 70 0 - 8.7-17.7 HB2 ARG 145 - HD2 ARG 140 far 0 93 0 - 8.7-19.3 HB3 LEU 64 - HD2 ARG 55 far 0 38 0 - 9.2-14.0 HB2 ARG 145 - HD3 ARG 141 far 0 81 0 - 10.0-16.3 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 15 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 100 100 100 100 2.4-3.0 2.9=100 HG3 ARG 89 + HD3 ARG 89 OK 52 52 100 100 2.3-3.0 3.0=100 HG3 ARG 140 - HD3 ARG 141 far 0 91 0 - 4.2-9.5 HG3 ARG 140 - HD2 ARG 141 far 0 80 0 - 4.3-9.5 HB3 ARG 144 - HD3 ARG 140 far 0 97 0 - 5.3-14.4 HB3 ARG 144 - HD2 ARG 140 far 0 97 0 - 6.2-15.0 HB ILE 58 - HD2 ARG 55 far 0 64 0 - 6.6-11.7 HB3 ARG 144 - HD2 ARG 141 far 0 75 0 - 6.8-12.9 HB3 ARG 144 - HD3 ARG 141 far 0 86 0 - 7.4-12.5 HB3 ARG 109 - HD3 ARG 140 far 0 87 0 - 8.0-12.1 HB3 ARG 109 - HD2 ARG 140 far 0 87 0 - 8.1-11.8 HG LEU 95 - HD3 ARG 89 far 0 46 0 - 8.5-12.1 HB2 LYS 85 - HD3 ARG 89 far 0 43 0 - 8.6-12.0 HG LEU 66 - HD2 ARG 55 far 0 47 0 - 8.8-13.2 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 = 0.99: * HA ARG 140 + HD3 ARG 140 OK 80 100 80 100 4.1-5.4 4709/1.8=96, 4706/3.4=90...(28) HA ARG 140 + HD2 ARG 140 OK 65 100 65 100 3.1-5.5 4709=100, 4706/3.4=90...(28) HA ARG 89 + HD3 ARG 89 OK 58 59 100 98 2.3-5.0 2853/3.0=82, 5.5=69...(5) HA SER 138 + HD3 ARG 141 OK 51 54 100 93 2.6-5.0 9717/3.5=41...(9) HA SER 138 + HD2 ARG 141 OK 42 45 100 93 2.7-4.9 9717/3.5=41...(8) HB THR 99 - HD3 ARG 89 poor 17 33 50 - 2.0-7.4 HA SER 138 - HD2 ARG 140 far 0 65 0 - 5.8-8.6 HA ARG 140 - HD3 ARG 141 far 0 91 0 - 5.9-8.8 HA SER 100 - HD3 ARG 89 far 0 59 0 - 6.4-10.5 HA SER 138 - HD3 ARG 140 far 0 65 0 - 6.5-8.5 HA ARG 140 - HD2 ARG 141 far 0 80 0 - 7.2-9.0 HA THR 18 - HD2 ARG 55 far 0 44 0 - 8.1-20.7 Violated in 0 structures by 0.00 A. Peak 4761 from aliabs.peaks (1.93, 3.22, 43.34 ppm; 4.33 A): 5 out of 16 assignments used, quality = 1.00: HB2 ARG 140 + HD2 ARG 140 OK 100 100 100 100 2.4-4.1 3.4=100 * HB2 ARG 140 + HD3 ARG 140 OK 100 100 100 100 2.8-4.1 3.4=100 HB2 ARG 89 + HD3 ARG 89 OK 60 60 100 100 2.6-3.8 3.5=100 HB3 ARG 89 + HD3 ARG 89 OK 33 33 100 100 2.1-3.6 3.5=100 HB ILE 136 + HD3 ARG 140 OK 25 99 25 99 4.3-7.3 ~11574=42, ~11016=39...(15) HB2 ARG 140 - HD3 ARG 141 far 5 91 5 - 3.8-8.8 HB ILE 136 - HD2 ARG 140 far 0 99 0 - 4.7-6.5 HB2 ARG 140 - HD2 ARG 141 far 0 80 0 - 4.7-9.9 HG2 PRO 52 - HD2 ARG 55 far 0 61 0 - 6.5-14.3 HB2 LYS 86 - HD3 ARG 89 far 0 61 0 - 6.6-10.5 HB3 PRO 52 - HD2 ARG 55 far 0 62 0 - 7.1-13.0 HB ILE 101 - HD3 ARG 89 far 0 40 0 - 7.3-11.6 HB ILE 136 - HD3 ARG 141 far 0 88 0 - 7.9-12.3 HB ILE 136 - HD2 ARG 141 far 0 77 0 - 8.0-12.3 HB3 GLN 111 - HD2 ARG 55 far 0 33 0 - 8.0-13.4 HB3 PRO 98 - HD3 ARG 89 far 0 38 0 - 8.4-13.5 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 2.1-3.7 3.4=100 HB3 ARG 140 + HD2 ARG 140 OK 100 100 100 100 2.2-3.7 3.4=100 HB3 ARG 141 + HD3 ARG 141 OK 91 91 100 100 2.2-3.7 3.5=100 HB3 ARG 141 + HD2 ARG 141 OK 79 79 100 100 2.6-3.7 3.5=100 HB3 ARG 89 + HD3 ARG 89 OK 59 59 100 100 2.1-3.6 3.5=100 HB3 LYS 93 - HD3 ARG 89 far 3 62 5 - 4.3-7.5 HB3 ARG 141 - HD2 ARG 140 far 0 100 0 - 4.8-8.5 HB3 ARG 141 - HD3 ARG 140 far 0 100 0 - 4.8-8.5 HB3 ARG 140 - HD3 ARG 141 far 0 91 0 - 5.4-9.2 HB3 ARG 140 - HD2 ARG 141 far 0 80 0 - 6.2-9.2 HB2 ARG 144 - HD3 ARG 140 far 0 83 0 - 6.2-16.0 HB ILE 101 - HD3 ARG 89 far 0 55 0 - 7.3-11.6 HB2 ARG 144 - HD2 ARG 140 far 0 83 0 - 7.6-16.6 HB2 ARG 144 - HD2 ARG 141 far 0 60 0 - 7.6-13.7 HB3 GLN 111 - HD2 ARG 55 far 0 65 0 - 8.0-13.4 HB2 ARG 144 - HD3 ARG 141 far 0 70 0 - 8.5-12.8 HB3 LYS 85 - HD3 ARG 89 far 0 35 0 - 8.9-12.5 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 20 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 100 100 100 100 2.3-2.9 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 2.3-3.0 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 6 63 10 - 3.1-9.9 HG3 ARG 141 - HD3 ARG 140 far 3 63 5 - 3.2-9.9 HD3 LYS 93 - HD3 ARG 89 far 3 57 5 - 4.3-8.7 HG2 ARG 140 - HD2 ARG 141 far 0 80 0 - 4.7-9.7 HG13 ILE 136 - HD3 ARG 140 far 0 96 0 - 4.9-8.8 HG13 ILE 136 - HD2 ARG 140 far 0 96 0 - 4.9-7.9 HG2 ARG 140 - HD3 ARG 141 far 0 91 0 - 5.3-9.7 HB2 PRO 57 - HD2 ARG 55 far 0 67 0 - 7.1-11.8 HB2 ARG 145 - HD3 ARG 140 far 0 93 0 - 7.1-18.8 HB2 LYS 114 - HD2 ARG 55 far 0 66 0 - 7.5-13.2 HG LEU 97 - HD3 ARG 89 far 0 30 0 - 8.2-12.6 HB2 ARG 145 - HD2 ARG 141 far 0 70 0 - 8.7-17.7 HB2 ARG 145 - HD2 ARG 140 far 0 93 0 - 8.7-19.3 HB3 LEU 64 - HD2 ARG 55 far 0 38 0 - 9.2-14.0 HB2 ARG 145 - HD3 ARG 141 far 0 81 0 - 10.0-16.3 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 15 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 100 100 100 100 2.4-3.0 2.9=100 HG3 ARG 89 + HD3 ARG 89 OK 52 52 100 100 2.3-3.0 3.0=100 HG3 ARG 140 - HD3 ARG 141 far 0 91 0 - 4.2-9.5 HG3 ARG 140 - HD2 ARG 141 far 0 80 0 - 4.3-9.5 HB3 ARG 144 - HD3 ARG 140 far 0 97 0 - 5.3-14.4 HB3 ARG 144 - HD2 ARG 140 far 0 97 0 - 6.2-15.0 HB ILE 58 - HD2 ARG 55 far 0 64 0 - 6.6-11.7 HB3 ARG 144 - HD2 ARG 141 far 0 75 0 - 6.8-12.9 HB3 ARG 144 - HD3 ARG 141 far 0 86 0 - 7.4-12.5 HB3 ARG 109 - HD3 ARG 140 far 0 87 0 - 8.0-12.1 HB3 ARG 109 - HD2 ARG 140 far 0 87 0 - 8.1-11.8 HG LEU 95 - HD3 ARG 89 far 0 46 0 - 8.5-12.1 HB2 LYS 85 - HD3 ARG 89 far 0 43 0 - 8.6-12.0 HG LEU 66 - HD2 ARG 55 far 0 47 0 - 8.8-13.2 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): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 141 + HA ARG 141 OK 100 100 100 100 2.2-2.7 3.0=100 HB2 ARG 141 - HA GLU 142 far 0 86 0 - 4.0-5.7 HD3 LYS 86 - HA GLU 142 far 0 59 0 - 8.7-11.3 Violated in 0 structures by 0.00 A. Peak 4771 from aliabs.peaks (1.89, 4.24, 56.73 ppm; 3.10 A increased from 2.76 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ARG 141 + HA ARG 141 OK 100 100 100 100 2.9-3.0 3.0=100 HB3 ARG 140 - HA ARG 141 far 0 100 0 - 4.2-4.7 HB3 ARG 141 - HA GLU 142 far 0 86 0 - 4.4-5.2 HB2 ARG 144 - HA ARG 141 far 0 90 0 - 4.5-10.8 HB2 ARG 144 - HA GLU 142 far 0 72 0 - 5.5-9.4 HB3 ARG 140 - HA GLU 142 far 0 85 0 - 7.4-8.2 Violated in 0 structures by 0.00 A. Peak 4772 from aliabs.peaks (1.61, 4.24, 56.73 ppm; 2.97 A): 1 out of 6 assignments used, quality = 0.98: * HG2 ARG 141 + HA ARG 141 OK 98 100 100 98 2.2-3.2 4796=81, 1.8/4773=37...(20) HG3 ARG 144 - HA GLU 142 far 4 81 5 - 3.2-9.5 HG3 ARG 144 - HA ARG 141 far 0 97 0 - 3.4-9.4 HG2 ARG 144 - HA ARG 141 far 0 100 0 - 3.6-9.7 HG2 ARG 141 - HA GLU 142 far 0 86 0 - 3.6-6.4 HG2 ARG 144 - HA GLU 142 far 0 85 0 - 3.8-9.8 Violated in 3 structures by 0.03 A. Peak 4773 from aliabs.peaks (1.68, 4.24, 56.73 ppm; 3.59 A increased from 3.19 A): 2 out of 7 assignments used, quality = 1.00: * HG3 ARG 141 + HA ARG 141 OK 100 100 100 100 2.5-3.7 1.8/4772=88, 3.8=82...(19) HG3 ARG 141 + HA GLU 142 OK 34 86 45 88 3.0-6.6 7854/2.9=35, 4805=27...(13) HG2 ARG 140 - HA ARG 141 far 0 63 0 - 4.0-6.4 HG2 ARG 140 - HA GLU 142 far 0 48 0 - 7.2-8.6 HB2 ARG 145 - HA ARG 141 far 0 93 0 - 7.5-14.4 HB2 ARG 145 - HA GLU 142 far 0 75 0 - 8.3-11.4 HD2 LYS 86 - HA GLU 142 far 0 69 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 4774 from aliabs.peaks (3.20, 4.24, 56.73 ppm; 4.72 A increased from 3.78 A): 2 out of 12 assignments used, quality = 0.99: * HD2 ARG 141 + HA ARG 141 OK 95 100 95 100 4.2-5.3 3.0/4772=93, 5.2=76...(14) HD3 ARG 141 + HA ARG 141 OK 90 100 90 100 3.7-5.2 3.0/4772=93, 5.2=76...(14) HD3 ARG 140 - HA ARG 141 poor 19 93 20 - 3.6-8.0 HD2 ARG 140 - HA ARG 141 poor 19 93 20 - 4.5-8.0 HD3 ARG 144 - HA GLU 142 far 4 77 5 - 4.6-10.9 HD2 ARG 144 - HA GLU 142 far 3 69 5 - 4.7-10.9 HD2 ARG 144 - HA ARG 141 lone 1 87 30 2 2.8-10.3 HD3 ARG 144 - HA ARG 141 lone 1 95 25 2 3.4-10.2 HD3 ARG 141 - HA GLU 142 far 0 85 0 - 5.2-7.1 HD2 ARG 141 - HA GLU 142 far 0 86 0 - 5.3-8.0 HD3 ARG 140 - HA GLU 142 far 0 75 0 - 8.0-10.8 HD2 ARG 140 - HA GLU 142 far 0 75 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 4775 from aliabs.peaks (3.21, 4.24, 56.73 ppm; 4.88 A increased from 4.11 A): 3 out of 12 assignments used, quality = 1.00: * HD3 ARG 141 + HA ARG 141 OK 95 100 95 100 3.7-5.2 3.0/4772=95, 5.2=84...(14) HD2 ARG 141 + HA ARG 141 OK 95 100 95 100 4.2-5.3 3.0/4772=95, 5.2=84...(14) HD3 ARG 140 + HA ARG 141 OK 24 97 25 97 3.6-8.0 ~7837=41, ~7834=38...(19) HD2 ARG 140 - HA ARG 141 poor 19 97 20 - 4.5-8.0 HD3 ARG 141 - HA GLU 142 far 4 86 5 - 5.2-7.1 HD3 ARG 144 - HA GLU 142 far 4 71 5 - 4.6-10.9 HD2 ARG 144 - HA GLU 142 far 3 61 5 - 4.7-10.9 HD3 ARG 144 - HA ARG 141 lone 1 89 35 2 3.4-10.2 HD2 ARG 144 - HA ARG 141 lone 1 78 30 2 2.8-10.3 HD2 ARG 141 - HA GLU 142 far 0 85 0 - 5.3-8.0 HD3 ARG 140 - HA GLU 142 far 0 81 0 - 8.0-10.8 HD2 ARG 140 - HA GLU 142 far 0 81 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 4778 from aliabs.peaks (4.24, 1.82, 30.40 ppm; 3.42 A): 1 out of 9 assignments used, quality = 1.00: * HA ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.2-2.7 3.0=100 HA SER 138 - HB2 ARG 141 far 3 57 5 - 3.7-4.9 HA GLU 142 - HB2 ARG 141 far 0 97 0 - 4.0-5.7 HA ALA 135 - HB VAL 80 far 0 68 0 - 7.0-7.5 HA ALA 134 - HB2 ARG 141 far 0 71 0 - 8.0-10.7 HA LYS 93 - HB3 MET 68 far 0 90 0 - 8.4-9.0 HB THR 92 - HB3 MET 68 far 0 92 0 - 8.8-9.2 HA ALA 135 - HB2 ARG 141 far 0 73 0 - 8.9-10.6 HA ALA 134 - HB VAL 80 far 0 66 0 - 9.5-10.0 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): 1 out of 10 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 far 0 63 0 - 3.3-3.3 HB3 ARG 140 - HB2 ARG 141 far 0 100 0 - 5.2-6.8 HB3 LEU 126 - HB VAL 80 far 0 60 0 - 5.3-6.1 HB3 LEU 69 - HB3 MET 68 far 0 86 0 - 5.6-5.9 HG LEU 69 - HB3 MET 68 far 0 61 0 - 6.6-6.7 HB2 ARG 144 - HB2 ARG 141 far 0 90 0 - 6.6-10.5 HB3 LYS 76 - HB VAL 80 far 0 55 0 - 8.6-9.1 HB2 MET 59 - HB3 MET 68 far 0 71 0 - 9.2-11.6 HB3 LYS 93 - HB3 MET 68 far 0 99 0 - 9.6-10.2 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 9 assignments used, quality = 1.00: * HG2 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.3-2.6 2.8=100 HG3 ARG 144 - HB2 ARG 141 far 0 97 0 - 4.4-11.6 HG2 ARG 144 - HB2 ARG 141 far 0 100 0 - 5.1-12.0 HB2 LEU 79 - HB VAL 80 far 0 92 0 - 6.4-6.5 HB2 LEU 66 - HB3 MET 68 far 0 68 0 - 6.7-7.0 HB3 LEU 64 - HB3 MET 68 far 0 76 0 - 8.2-8.6 HG3 ARG 109 - HB VAL 80 far 0 58 0 - 8.8-11.3 HB2 LEU 97 - HB3 MET 68 far 0 99 0 - 9.3-9.7 HB2 LEU 87 - HB VAL 80 far 0 88 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 4782 from aliabs.peaks (1.68, 1.82, 30.40 ppm; 3.52 A): 3 out of 11 assignments used, quality = 1.00: * HG3 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.3-3.0 2.8=100 HB2 MET 68 + HB3 MET 68 OK 95 95 100 100 1.8-1.8 1.8=100 HB2 LEU 95 + HB3 MET 68 OK 84 86 100 97 3.0-3.4 3.1/8429=31, ~8430=22...(25) HG2 ARG 140 - HB2 ARG 141 far 0 63 0 - 3.8-7.8 HB3 LEU 95 - HB3 MET 68 far 0 80 0 - 4.6-5.0 HB VAL 71 - HB3 MET 68 far 0 86 0 - 5.2-5.3 HG LEU 97 - HB3 MET 68 far 0 99 0 - 6.4-6.7 HB2 ARG 145 - HB2 ARG 141 far 0 93 0 - 8.7-14.7 HG LEU 26 - HB3 MET 68 far 0 98 0 - 9.2-10.0 HG13 ILE 136 - HB VAL 80 far 0 85 0 - 9.3-9.6 HD2 LYS 86 - HB VAL 80 far 0 81 0 - 9.9-10.5 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 8 assignments used, quality = 1.00: * HD2 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.4-4.1 3.5=100 HD3 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.5-3.7 3.5=100 HD2 ARG 140 - HB2 ARG 141 far 14 93 15 - 3.9-9.8 HD3 ARG 140 - HB2 ARG 141 far 9 93 10 - 3.9-9.7 HD3 ARG 144 - HB2 ARG 141 far 0 95 0 - 4.9-12.5 HD2 ARG 144 - HB2 ARG 141 far 0 87 0 - 4.9-12.4 HA VAL 73 - HB VAL 80 far 0 97 0 - 9.3-9.5 HA VAL 73 - HB3 MET 68 far 0 99 0 - 9.5-9.7 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 8 assignments used, quality = 1.00: * HD3 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.5-3.7 3.5=100 HD2 ARG 141 + HB2 ARG 141 OK 100 100 100 100 2.4-4.1 3.5=100 HD3 ARG 140 - HB2 ARG 141 poor 19 97 20 - 3.9-9.7 HD2 ARG 140 - HB2 ARG 141 poor 19 97 20 - 3.9-9.8 HD3 ARG 144 - HB2 ARG 141 far 13 89 15 - 4.9-12.5 HD2 ARG 144 - HB2 ARG 141 far 4 78 5 - 4.9-12.4 HA VAL 73 - HB VAL 80 far 0 96 0 - 9.3-9.5 HA VAL 73 - HB3 MET 68 far 0 98 0 - 9.5-9.7 Violated in 0 structures by 0.00 A. Peak 4787 from aliabs.peaks (4.24, 1.89, 30.40 ppm; 3.32 A): 2 out of 11 assignments used, quality = 1.00: * HA ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.9-3.0 3.0=100 HA SER 138 + HB3 ARG 141 OK 44 57 100 77 2.7-3.3 9717=32, 10469/1.8=24...(11) HA ARG 141 - HB3 ARG 140 far 0 90 0 - 4.2-4.7 HA GLU 142 - HB3 ARG 141 far 0 97 0 - 4.4-5.2 HA ARG 141 - HB2 ARG 144 far 0 57 0 - 4.5-10.8 HA GLU 142 - HB2 ARG 144 far 0 52 0 - 5.5-9.4 HA SER 138 - HB3 ARG 140 far 0 46 0 - 7.0-7.3 HA GLU 142 - HB3 ARG 140 far 0 84 0 - 7.4-8.2 HA ALA 134 - HB3 ARG 141 far 0 71 0 - 8.0-9.1 HA ALA 135 - HB3 ARG 141 far 0 73 0 - 8.0-8.9 HA ALA 134 - HB3 ARG 140 far 0 58 0 - 9.4-10.1 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 4 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 - 5.2-6.8 HB2 ARG 141 - HB2 ARG 144 far 0 57 0 - 6.6-10.5 HD3 LYS 86 - HB3 ARG 141 far 0 76 0 - 9.1-11.1 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; 3.04 A increased from 2.70 A): 3 out of 10 assignments used, quality = 1.00: * HG2 ARG 141 + HB3 ARG 141 OK 100 100 100 100 3.0-3.0 2.8=100 HG2 ARG 144 + HB2 ARG 144 OK 56 56 100 100 2.3-3.0 3.0=100 HG3 ARG 144 + HB2 ARG 144 OK 52 52 100 100 2.3-3.0 3.0=100 HG3 ARG 144 - HB3 ARG 140 far 0 85 0 - 4.2-12.8 HG2 ARG 144 - HB3 ARG 140 far 0 90 0 - 5.0-12.3 HG2 ARG 141 - HB3 ARG 140 far 0 90 0 - 5.5-7.6 HG2 ARG 141 - HB2 ARG 144 far 0 57 0 - 5.6-11.8 HG3 ARG 144 - HB3 ARG 141 far 0 97 0 - 5.7-12.0 HG2 ARG 144 - HB3 ARG 141 far 0 100 0 - 6.3-12.1 HG3 ARG 109 - HB3 ARG 140 far 0 51 0 - 9.2-10.2 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 2.4-2.6 2.8=100 HG2 ARG 140 + HB3 ARG 140 OK 51 51 100 100 2.8-3.0 2.9=90, 1.8/4744=40...(26) HG2 ARG 140 - HB3 ARG 141 far 0 63 0 - 3.8-6.4 HB2 ARG 145 - HB2 ARG 144 far 0 48 0 - 3.8-5.5 HG3 ARG 141 - HB3 ARG 140 far 0 90 0 - 4.6-7.4 HG3 ARG 141 - HB2 ARG 144 far 0 57 0 - 6.8-12.8 HB2 ARG 145 - HB3 ARG 140 far 0 80 0 - 7.2-17.0 HG2 ARG 140 - HB2 ARG 144 far 0 29 0 - 7.8-14.7 HG13 ILE 136 - HB3 ARG 140 far 0 77 0 - 7.9-8.6 HD2 LYS 86 - HB3 ARG 141 far 0 87 0 - 9.4-10.6 HB2 ARG 145 - HB3 ARG 141 far 0 93 0 - 9.9-15.2 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 2.6-3.7 3.5=100 HD3 ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.2-3.7 3.5=100 HD3 ARG 140 + HB3 ARG 140 OK 80 80 100 100 2.1-3.7 3.4=100 HD2 ARG 140 + HB3 ARG 140 OK 80 80 100 100 2.2-3.7 3.4=100 HD3 ARG 144 + HB2 ARG 144 OK 47 50 95 99 2.1-4.2 4.0=72, 4881/3.0=43...(22) HD2 ARG 144 + HB2 ARG 144 OK 41 43 95 100 2.0-4.2 4.0=72, 4931/1.8=31...(24) HD2 ARG 144 - HB3 ARG 140 far 0 73 0 - 4.0-14.1 HD3 ARG 144 - HB3 ARG 140 far 0 82 0 - 4.6-13.9 HD2 ARG 140 - HB3 ARG 141 far 0 93 0 - 4.8-8.5 HD3 ARG 140 - HB3 ARG 141 far 0 93 0 - 4.8-8.5 HD3 ARG 141 - HB3 ARG 140 far 0 90 0 - 5.4-9.2 HD2 ARG 144 - HB3 ARG 141 far 0 87 0 - 5.7-12.8 HD3 ARG 144 - HB3 ARG 141 far 0 95 0 - 6.0-12.7 HD2 ARG 141 - HB3 ARG 140 far 0 90 0 - 6.2-9.2 HD3 ARG 140 - HB2 ARG 144 far 0 48 0 - 6.2-16.0 HD2 ARG 140 - HB2 ARG 144 far 0 48 0 - 7.6-16.6 HD2 ARG 141 - HB2 ARG 144 far 0 57 0 - 7.6-13.7 HD3 ARG 141 - HB2 ARG 144 far 0 56 0 - 8.5-12.8 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 2.2-3.7 3.5=100 HD2 ARG 141 + HB3 ARG 141 OK 100 100 100 100 2.6-3.7 3.5=100 HD3 ARG 140 + HB3 ARG 140 OK 85 85 100 100 2.1-3.7 3.4=100 HD2 ARG 140 + HB3 ARG 140 OK 85 85 100 100 2.2-3.7 3.4=100 HD3 ARG 144 + HB2 ARG 144 OK 45 45 100 100 2.1-4.2 4.0=100 HD2 ARG 144 + HB2 ARG 144 OK 38 38 100 100 2.0-4.2 4.0=100 HD2 ARG 144 - HB3 ARG 140 far 6 65 10 - 4.0-14.1 HD3 ARG 144 - HB3 ARG 140 far 0 75 0 - 4.6-13.9 HD2 ARG 140 - HB3 ARG 141 far 0 97 0 - 4.8-8.5 HD3 ARG 140 - HB3 ARG 141 far 0 97 0 - 4.8-8.5 HD3 ARG 141 - HB3 ARG 140 far 0 90 0 - 5.4-9.2 HD2 ARG 144 - HB3 ARG 141 far 0 78 0 - 5.7-12.8 HD3 ARG 144 - HB3 ARG 141 far 0 89 0 - 6.0-12.7 HD2 ARG 141 - HB3 ARG 140 far 0 90 0 - 6.2-9.2 HD3 ARG 140 - HB2 ARG 144 far 0 52 0 - 6.2-16.0 HD2 ARG 140 - HB2 ARG 144 far 0 52 0 - 7.6-16.6 HD2 ARG 141 - HB2 ARG 144 far 0 56 0 - 7.6-13.7 HD3 ARG 141 - HB2 ARG 144 far 0 57 0 - 8.5-12.8 Violated in 0 structures by 0.00 A. Peak 4796 from aliabs.peaks (4.24, 1.61, 27.30 ppm; 3.16 A): 2 out of 14 assignments used, quality = 1.00: * HA ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.2-3.2 4772=100, 4773/1.8=43...(20) HA ARG 49 + HG3 ARG 49 OK 20 28 75 97 2.9-3.6 3.9=53, 2.9/6458=42...(15) HA ARG 141 - HG3 ARG 144 far 5 92 5 - 3.4-9.4 HA GLU 142 - HG3 ARG 144 far 4 86 5 - 3.2-9.5 HA ARG 141 - HG2 ARG 144 far 0 99 0 - 3.6-9.7 HA GLU 142 - HG2 ARG 141 far 0 97 0 - 3.6-6.4 HA GLU 142 - HG2 ARG 144 far 0 95 0 - 3.8-9.8 HA PHE 45 - HG3 ARG 49 far 0 44 0 - 5.0-7.8 HA2 GLY 50 - HG3 ARG 49 far 0 50 0 - 5.0-6.5 HA SER 138 - HG2 ARG 141 far 0 57 0 - 5.1-5.6 HA SER 138 - HG3 ARG 144 far 0 48 0 - 8.9-14.6 HA SER 138 - HG2 ARG 144 far 0 56 0 - 9.0-14.3 HA ALA 134 - HG2 ARG 141 far 0 71 0 - 9.1-11.4 HB THR 102 - HG3 ARG 144 far 0 91 0 - 9.9-23.0 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 3 assignments used, quality = 1.00: * HB2 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.3-2.6 2.8=100 HB2 ARG 141 - HG3 ARG 144 far 0 92 0 - 4.4-11.6 HB2 ARG 141 - HG2 ARG 144 far 0 99 0 - 5.1-12.0 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 3.0-3.0 2.8=100 HB2 ARG 144 + HG2 ARG 144 OK 89 89 100 100 2.3-3.0 3.0=100 HB2 ARG 144 + HG3 ARG 144 OK 78 78 100 100 2.3-3.0 3.0=100 HB3 LYS 48 - HG3 ARG 49 poor 19 53 70 50 2.8-8.3 4.3/6458=27...(5) HB2 LYS 48 - HG3 ARG 49 far 0 45 0 - 3.7-7.2 HB3 ARG 140 - HG3 ARG 144 far 0 91 0 - 4.2-12.8 HB3 ARG 140 - HG2 ARG 144 far 0 99 0 - 5.0-12.3 HB3 ARG 140 - HG2 ARG 141 far 0 100 0 - 5.5-7.6 HB2 ARG 144 - HG2 ARG 141 far 0 90 0 - 5.6-11.8 HB3 ARG 141 - HG3 ARG 144 far 0 92 0 - 5.7-12.0 HB3 ARG 141 - HG2 ARG 144 far 0 99 0 - 6.3-12.1 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 11 assignments used, quality = 1.00: * HG3 ARG 141 + HG2 ARG 141 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 145 - HG3 ARG 144 far 0 82 0 - 4.0-7.6 HD3 LYS 48 - HG3 ARG 49 far 0 56 0 - 4.2-7.2 HB2 ARG 145 - HG2 ARG 144 far 0 92 0 - 4.3-7.5 HD2 LYS 48 - HG3 ARG 49 far 0 48 0 - 4.8-7.0 HG2 ARG 140 - HG2 ARG 141 far 0 63 0 - 5.1-8.6 HG3 ARG 141 - HG3 ARG 144 far 0 92 0 - 5.5-11.7 HG3 ARG 141 - HG2 ARG 144 far 0 99 0 - 5.6-12.0 HG2 ARG 140 - HG3 ARG 144 far 0 52 0 - 6.9-13.5 HB2 ARG 145 - HG2 ARG 141 far 0 93 0 - 7.1-15.6 HG2 ARG 140 - HG2 ARG 144 far 0 61 0 - 7.4-12.3 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 2.4-3.0 3.0=100 HD3 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 144 + HG2 ARG 144 OK 93 93 100 100 2.2-3.0 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 HD3 ARG 140 - HG2 ARG 141 far 0 93 0 - 4.5-10.6 HD2 ARG 144 - HG2 ARG 141 far 0 87 0 - 4.6-12.6 HG3 MET 46 - HG3 ARG 49 far 0 54 0 - 4.7-7.5 HD2 ARG 140 - HG2 ARG 141 far 0 93 0 - 4.8-10.6 HD3 ARG 144 - HG2 ARG 141 far 0 95 0 - 4.9-12.3 HD3 ARG 140 - HG3 ARG 144 far 0 82 0 - 6.0-15.1 HD3 ARG 140 - HG2 ARG 144 far 0 92 0 - 6.2-13.8 HD2 ARG 141 - HG3 ARG 144 far 0 92 0 - 6.6-13.9 HD2 ARG 140 - HG2 ARG 144 far 0 92 0 - 7.2-14.2 HD2 ARG 140 - HG3 ARG 144 far 0 82 0 - 7.2-15.4 HD3 ARG 141 - HG3 ARG 144 far 0 91 0 - 7.2-13.8 HD2 ARG 141 - HG2 ARG 144 far 0 99 0 - 7.3-13.9 HD3 ARG 141 - HG2 ARG 144 far 0 99 0 - 7.5-14.1 HB3 TYR 117 - HG3 ARG 49 far 0 53 0 - 9.9-11.6 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 2.4-3.0 3.0=100 HD2 ARG 141 + HG2 ARG 141 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 144 + HG2 ARG 144 OK 87 87 100 100 2.2-3.0 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 HD3 ARG 140 - HG2 ARG 141 far 0 97 0 - 4.5-10.6 HD2 ARG 144 - HG2 ARG 141 far 0 78 0 - 4.6-12.6 HG3 MET 46 - HG3 ARG 49 far 0 58 0 - 4.7-7.5 HD2 ARG 140 - HG2 ARG 141 far 0 97 0 - 4.8-10.6 HD3 ARG 144 - HG2 ARG 141 far 0 89 0 - 4.9-12.3 HD3 ARG 140 - HG3 ARG 144 far 0 87 0 - 6.0-15.1 HD3 ARG 140 - HG2 ARG 144 far 0 96 0 - 6.2-13.8 HD2 ARG 141 - HG3 ARG 144 far 0 91 0 - 6.6-13.9 HD2 ARG 140 - HG2 ARG 144 far 0 96 0 - 7.2-14.2 HD2 ARG 140 - HG3 ARG 144 far 0 87 0 - 7.2-15.4 HD3 ARG 141 - HG3 ARG 144 far 0 92 0 - 7.2-13.8 HD2 ARG 141 - HG2 ARG 144 far 0 99 0 - 7.3-13.9 HD3 ARG 141 - HG2 ARG 144 far 0 99 0 - 7.5-14.1 HB3 TYR 117 - HG3 ARG 49 far 0 57 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 4805 from aliabs.peaks (4.24, 1.68, 27.30 ppm; 3.56 A): 2 out of 9 assignments used, quality = 1.00: * HA ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.5-3.7 4772/1.8=88, 3.8=80...(19) HA GLU 142 + HG3 ARG 141 OK 38 97 45 86 3.0-6.6 2.9/7854=35, 4773=25...(12) HB THR 99 - HG2 ARG 89 far 0 33 0 - 4.2-7.1 HA SER 138 - HG3 ARG 141 far 0 57 0 - 4.2-4.6 HA LYS 93 - HG2 ARG 89 far 0 58 0 - 6.0-9.5 HB THR 92 - HG2 ARG 89 far 0 61 0 - 6.3-8.1 HA ALA 134 - HG3 ARG 141 far 0 71 0 - 7.7-10.5 HA ALA 135 - HG3 ARG 141 far 0 73 0 - 8.9-10.4 HA LYS 85 - HG2 ARG 89 far 0 67 0 - 9.0-12.4 Violated in 0 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 2.3-3.0 2.8=100 HB2 LYS 93 - HG2 ARG 89 far 0 52 0 - 5.1-8.9 HB2 LYS 24 - HG LEU 26 far 0 62 0 - 8.1-8.9 HG2 PRO 57 - HG LEU 26 far 0 40 0 - 8.5-9.9 HD3 LYS 86 - HG2 ARG 89 far 0 45 0 - 8.9-12.3 HB3 MET 68 - HG LEU 26 far 0 65 0 - 9.2-10.0 HD3 LYS 86 - HG3 ARG 141 far 0 76 0 - 9.3-13.1 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 12 assignments used, quality = 1.00: * HB3 ARG 141 + HG3 ARG 141 OK 100 100 100 100 2.4-2.6 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 - 3.7-7.5 HB3 ARG 140 - HG3 ARG 141 far 0 100 0 - 4.6-7.4 HB2 ARG 144 - HG3 ARG 141 far 0 90 0 - 6.8-12.8 HB3 LYS 24 - HG LEU 26 far 0 60 0 - 7.5-8.8 HB3 LYS 85 - HG2 ARG 89 far 0 47 0 - 8.0-11.1 HB3 LYS 76 - HG2 ARG 89 far 0 35 0 - 9.3-12.0 HB2 LYS 36 - HG LEU 26 far 0 57 0 - 9.4-10.9 HB ILE 101 - HG2 ARG 89 far 0 57 0 - 9.4-11.3 HB2 MET 59 - HG LEU 26 far 0 40 0 - 9.7-13.2 HB3 GLN 111 - HG LEU 26 far 0 60 0 - 9.7-11.0 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 87 - HG2 ARG 89 far 0 60 0 - 4.8-8.0 HB2 LEU 66 - HG LEU 26 far 0 38 0 - 5.1-5.8 HG3 ARG 144 - HG3 ARG 141 far 0 97 0 - 5.5-11.7 HG2 ARG 144 - HG3 ARG 141 far 0 100 0 - 5.6-12.0 HB3 LEU 64 - HG LEU 26 far 0 43 0 - 6.9-8.4 HD2 LYS 24 - HG LEU 26 far 0 43 0 - 7.6-10.5 HG LEU 108 - HG2 ARG 89 far 0 69 0 - 9.4-11.1 HB2 LEU 97 - HG2 ARG 89 far 0 69 0 - 9.6-11.3 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 2.3-3.0 3.0=100 HD2 ARG 140 - HG3 ARG 141 far 9 93 10 - 3.1-9.9 HD3 ARG 140 - HG3 ARG 141 far 5 93 5 - 3.2-9.9 HD2 ARG 144 - HG3 ARG 141 far 4 87 5 - 4.4-13.0 HD3 ARG 144 - HG3 ARG 141 far 0 95 0 - 5.4-12.8 HA LEU 39 - HG LEU 26 far 0 64 0 - 7.6-8.4 HA VAL 73 - HG2 ARG 89 far 0 69 0 - 9.8-12.1 HD3 ARG 55 - HG LEU 26 far 0 63 0 - 9.8-12.9 HD2 ARG 55 - HG LEU 26 far 0 65 0 - 9.9-13.0 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 2.3-3.0 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 HD2 ARG 140 - HG3 ARG 141 far 5 97 5 - 3.1-9.9 HD3 ARG 140 - HG3 ARG 141 far 5 97 5 - 3.2-9.9 HD2 ARG 144 - HG3 ARG 141 far 0 78 0 - 4.4-13.0 HD3 ARG 144 - HG3 ARG 141 far 0 89 0 - 5.4-12.8 HA LEU 39 - HG LEU 26 far 0 62 0 - 7.6-8.4 HA VAL 73 - HG2 ARG 89 far 0 68 0 - 9.8-12.1 HD3 ARG 55 - HG LEU 26 far 0 60 0 - 9.8-12.9 HD2 ARG 55 - HG LEU 26 far 0 63 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 4814 from aliabs.peaks (4.24, 3.20, 43.40 ppm; 5.60 A): 7 out of 27 assignments used, quality = 1.00: * HA ARG 141 + HD2 ARG 141 OK 100 100 100 100 4.2-5.3 5.2=100 HA ARG 141 + HD3 ARG 141 OK 99 99 100 100 3.7-5.2 5.2=100 HA SER 138 + HD2 ARG 141 OK 53 57 100 93 2.7-4.9 9717/3.5=39...(8) HA SER 138 + HD3 ARG 141 OK 53 56 100 95 2.6-5.0 9717/3.5=39...(9) HA GLU 142 + HD3 ARG 141 OK 30 95 35 91 5.2-7.1 ~7854=50, ~7853=46...(8) HA ARG 141 + HD3 ARG 140 OK 28 80 35 99 3.6-8.0 ~7837=55, ~7834=51...(18) HA ARG 141 + HD2 ARG 140 OK 28 80 35 99 4.5-8.0 ~7837=55, ~7834=51...(18) HA GLU 142 - HD2 ARG 141 poor 19 97 20 - 5.3-8.0 HA GLU 142 - HD2 ARG 144 far 6 60 10 - 4.7-10.9 HA SER 138 - HD2 ARG 140 far 6 39 15 - 5.8-8.6 HA GLU 142 - HD3 ARG 144 poor 5 77 30 21 4.6-10.9 10510/6.1=19 HA ARG 141 - HD3 ARG 144 lone 1 84 40 3 3.4-10.2 10510/6.1=1 HA ARG 141 - HD2 ARG 144 lone 1 65 40 3 2.8-10.3 10510/6.1=1 HA ALA 134 - HD2 ARG 141 far 0 71 0 - 6.3-10.8 HA ALA 134 - HD3 ARG 141 far 0 69 0 - 6.3-10.8 HA SER 138 - HD3 ARG 140 far 0 39 0 - 6.5-8.5 HA ALA 134 - HD2 ARG 140 far 0 50 0 - 6.8-10.1 HA ALA 134 - HD3 ARG 140 far 0 50 0 - 7.1-9.2 HA ALA 135 - HD2 ARG 141 far 0 73 0 - 7.5-10.7 HA ALA 135 - HD3 ARG 141 far 0 71 0 - 7.5-10.5 HA GLU 142 - HD3 ARG 140 far 0 74 0 - 8.0-10.8 HA SER 138 - HD2 ARG 144 far 0 31 0 - 8.3-15.2 HA ALA 135 - HD3 ARG 140 far 0 52 0 - 8.6-10.3 HA ALA 135 - HD2 ARG 140 far 0 52 0 - 8.6-10.2 HA GLU 142 - HD2 ARG 140 far 0 74 0 - 8.7-10.7 HA SER 138 - HD3 ARG 144 far 0 42 0 - 9.3-15.0 HB THR 102 - HD2 ARG 144 far 0 64 0 - 9.8-24.9 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 8 assignments used, quality = 1.00: * HB2 ARG 141 + HD2 ARG 141 OK 100 100 100 100 2.4-4.1 3.5=100 HB2 ARG 141 + HD3 ARG 141 OK 99 99 100 100 2.5-3.7 3.5=100 HB2 ARG 141 - HD2 ARG 144 poor 13 65 20 - 4.9-12.4 HB2 ARG 141 - HD3 ARG 140 poor 9 80 35 32 3.9-9.7 7841/7846=13, 3.0/4775=9...(5) HB2 ARG 141 - HD2 ARG 140 poor 9 80 30 37 3.9-9.8 7841/7846=12, ~4775=7...(7) HB2 ARG 141 - HD3 ARG 144 lone 1 84 25 3 4.9-12.5 HG2 PRO 57 - HD3 ARG 55 far 0 56 0 - 6.2-10.7 HG2 PRO 57 - HD2 ARG 55 far 0 59 0 - 6.6-11.5 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 20 assignments used, quality = 1.00: * HB3 ARG 141 + HD2 ARG 141 OK 100 100 100 100 2.6-3.7 3.5=100 HB3 ARG 141 + HD3 ARG 141 OK 99 99 100 100 2.2-3.7 3.5=100 HB3 ARG 140 + HD3 ARG 140 OK 79 79 100 100 2.1-3.7 3.4=100 HB3 ARG 140 + HD2 ARG 140 OK 79 79 100 100 2.2-3.7 3.4=100 HB2 ARG 144 + HD3 ARG 144 OK 70 70 100 100 2.1-4.2 4.0=100 HB2 ARG 144 + HD2 ARG 144 OK 53 53 100 100 2.0-4.2 4.0=100 HB3 ARG 141 - HD2 ARG 140 far 8 80 10 - 4.8-8.5 HB3 ARG 140 - HD2 ARG 144 far 6 65 10 - 4.0-14.1 HB3 ARG 140 - HD3 ARG 144 far 4 83 5 - 4.6-13.9 HB3 ARG 141 - HD3 ARG 140 far 4 80 5 - 4.8-8.5 HB3 ARG 140 - HD3 ARG 141 far 0 99 0 - 5.4-9.2 HB3 ARG 141 - HD2 ARG 144 far 0 65 0 - 5.7-12.8 HB3 ARG 141 - HD3 ARG 144 far 0 84 0 - 6.0-12.7 HB3 ARG 140 - HD2 ARG 141 far 0 100 0 - 6.2-9.2 HB2 ARG 144 - HD3 ARG 140 far 0 67 0 - 6.2-16.0 HB2 ARG 144 - HD2 ARG 140 far 0 67 0 - 7.6-16.6 HB2 ARG 144 - HD2 ARG 141 far 0 90 0 - 7.6-13.7 HB3 GLN 111 - HD3 ARG 55 far 0 80 0 - 7.8-12.4 HB3 GLN 111 - HD2 ARG 55 far 0 84 0 - 8.0-13.4 HB2 ARG 144 - HD3 ARG 141 far 0 89 0 - 8.5-12.8 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 22 assignments used, quality = 1.00: * HG2 ARG 141 + HD2 ARG 141 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 141 + HD3 ARG 141 OK 99 99 100 100 2.4-3.0 3.0=100 HG2 ARG 144 + HD3 ARG 144 OK 83 83 100 100 2.2-3.0 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 141 - HD3 ARG 140 far 0 80 0 - 4.5-10.6 HG2 ARG 141 - HD2 ARG 144 far 0 65 0 - 4.6-12.6 HG2 ARG 141 - HD2 ARG 140 far 0 80 0 - 4.8-10.6 HG2 ARG 141 - HD3 ARG 144 far 0 84 0 - 4.9-12.3 HG3 ARG 144 - HD3 ARG 140 far 0 75 0 - 6.0-15.1 HG2 ARG 144 - HD3 ARG 140 far 0 79 0 - 6.2-13.8 HG3 ARG 144 - HD2 ARG 141 far 0 97 0 - 6.6-13.9 HG3 ARG 109 - HD2 ARG 140 far 0 43 0 - 6.6-10.1 HG3 ARG 109 - HD3 ARG 140 far 0 43 0 - 6.7-10.7 HG2 ARG 144 - HD2 ARG 140 far 0 79 0 - 7.2-14.2 HG3 ARG 144 - HD2 ARG 140 far 0 75 0 - 7.2-15.4 HG3 ARG 144 - HD3 ARG 141 far 0 96 0 - 7.2-13.8 HG2 ARG 144 - HD2 ARG 141 far 0 100 0 - 7.3-13.9 HG2 ARG 144 - HD3 ARG 141 far 0 99 0 - 7.5-14.1 HB3 LEU 64 - HD3 ARG 55 far 0 60 0 - 9.2-13.3 HB3 LEU 64 - HD2 ARG 55 far 0 64 0 - 9.2-14.0 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 24 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 2.3-3.0 3.0=100 HG2 ARG 140 + HD3 ARG 140 OK 43 43 100 100 2.2-3.0 2.9=100 HG2 ARG 140 + HD2 ARG 140 OK 43 43 100 100 2.3-2.9 2.9=100 HG3 ARG 141 - HD3 ARG 140 far 12 80 15 - 3.2-9.9 HG3 ARG 141 - HD2 ARG 140 far 8 80 10 - 3.1-9.9 HB2 ARG 145 - HD2 ARG 144 far 6 56 10 - 3.8-8.2 HB2 ARG 145 - HD3 ARG 144 far 4 73 5 - 3.7-9.1 HG3 ARG 141 - HD2 ARG 144 far 3 65 5 - 4.4-13.0 HG2 ARG 140 - HD2 ARG 141 far 0 63 0 - 4.7-9.7 HG13 ILE 136 - HD3 ARG 140 far 0 67 0 - 4.9-8.8 HG13 ILE 136 - HD2 ARG 140 far 0 67 0 - 4.9-7.9 HG2 ARG 140 - HD3 ARG 141 far 0 61 0 - 5.3-9.7 HG3 ARG 141 - HD3 ARG 144 far 0 84 0 - 5.4-12.8 HG2 ARG 140 - HD2 ARG 144 far 0 34 0 - 6.2-14.8 HG2 ARG 140 - HD3 ARG 144 far 0 46 0 - 6.7-15.0 HB2 PRO 57 - HD2 ARG 55 far 0 57 0 - 7.1-11.8 HB2 ARG 145 - HD3 ARG 140 far 0 70 0 - 7.1-18.8 HB2 PRO 57 - HD3 ARG 55 far 0 53 0 - 7.2-11.3 HB2 ARG 145 - HD2 ARG 141 far 0 93 0 - 8.7-17.7 HB2 ARG 145 - HD2 ARG 140 far 0 70 0 - 8.7-19.3 HG LEU 26 - HD3 ARG 55 far 0 82 0 - 9.8-12.9 HG LEU 26 - HD2 ARG 55 far 0 86 0 - 9.9-13.0 HB2 ARG 145 - HD3 ARG 141 far 0 92 0 - 10.0-16.3 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): 7 out of 23 assignments used, quality = 1.00: * HA ARG 141 + HD3 ARG 141 OK 100 100 100 100 3.7-5.2 5.2=100 HA ARG 141 + HD2 ARG 141 OK 99 99 100 100 4.2-5.3 5.2=100 HA SER 138 + HD3 ARG 141 OK 55 57 100 95 2.6-5.0 9717/3.5=40...(9) HA SER 138 + HD2 ARG 141 OK 52 56 100 93 2.7-4.9 9717/3.5=40...(8) HA ARG 141 + HD2 ARG 140 OK 36 91 40 99 4.5-8.0 ~7837=57, ~7834=53...(18) HA GLU 142 + HD3 ARG 141 OK 36 97 40 92 5.2-7.1 ~7854=52, ~7853=48...(8) HA ARG 141 + HD3 ARG 140 OK 32 91 35 99 3.6-8.0 ~7837=57, ~7834=53...(18) HA GLU 142 - HD2 ARG 141 poor 19 95 20 - 5.3-8.0 HA SER 138 - HD2 ARG 140 poor 9 47 20 - 5.8-8.6 HA GLU 142 - HD3 ARG 144 poor 5 63 40 22 4.6-10.9 10510/6.1=20 HA ARG 141 - HD3 ARG 144 lone 1 70 45 4 3.4-10.2 10510/6.1=1 HA ALA 134 - HD2 ARG 141 far 0 69 0 - 6.3-10.8 HA ALA 134 - HD3 ARG 141 far 0 71 0 - 6.3-10.8 HA SER 138 - HD3 ARG 140 far 0 47 0 - 6.5-8.5 HA ALA 134 - HD2 ARG 140 far 0 59 0 - 6.8-10.1 HA ALA 134 - HD3 ARG 140 far 0 59 0 - 7.1-9.2 HA ALA 135 - HD2 ARG 141 far 0 71 0 - 7.5-10.7 HA ALA 135 - HD3 ARG 141 far 0 73 0 - 7.5-10.5 HA GLU 142 - HD3 ARG 140 far 0 85 0 - 8.0-10.8 HA ALA 135 - HD3 ARG 140 far 0 61 0 - 8.6-10.3 HA ALA 135 - HD2 ARG 140 far 0 61 0 - 8.6-10.2 HA GLU 142 - HD2 ARG 140 far 0 85 0 - 8.7-10.7 HA SER 138 - HD3 ARG 144 far 0 33 0 - 9.3-15.0 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 7 assignments used, quality = 1.00: * HB2 ARG 141 + HD3 ARG 141 OK 100 100 100 100 2.5-3.7 3.5=100 HB2 ARG 141 + HD2 ARG 141 OK 99 99 100 100 2.4-4.1 3.5=100 HB2 ARG 141 - HD3 ARG 144 poor 17 70 25 - 4.9-12.5 HB2 ARG 141 - HD3 ARG 140 poor 10 91 35 31 3.9-9.7 7841/7846=13, 3.0/4775=9...(5) HB2 ARG 141 - HD2 ARG 140 poor 10 91 30 36 3.9-9.8 7841/7846=12, ~4775=7...(7) HG2 PRO 57 - HD3 ARG 55 far 0 49 0 - 6.2-10.7 HG2 PRO 57 - HD2 ARG 55 far 0 57 0 - 6.6-11.5 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 17 assignments used, quality = 1.00: * HB3 ARG 141 + HD3 ARG 141 OK 100 100 100 100 2.2-3.7 3.5=100 HB3 ARG 141 + HD2 ARG 141 OK 99 99 100 100 2.6-3.7 3.5=100 HB3 ARG 140 + HD3 ARG 140 OK 91 91 100 100 2.1-3.7 3.4=100 HB3 ARG 140 + HD2 ARG 140 OK 91 91 100 100 2.2-3.7 3.4=100 HB2 ARG 144 + HD3 ARG 144 OK 57 57 100 100 2.1-4.2 4.0=100 HB3 ARG 141 - HD2 ARG 140 far 9 91 10 - 4.8-8.5 HB3 ARG 141 - HD3 ARG 140 far 9 91 10 - 4.8-8.5 HB3 ARG 140 - HD3 ARG 144 far 3 69 5 - 4.6-13.9 HB3 ARG 140 - HD3 ARG 141 far 0 100 0 - 5.4-9.2 HB3 ARG 141 - HD3 ARG 144 far 0 70 0 - 6.0-12.7 HB3 ARG 140 - HD2 ARG 141 far 0 99 0 - 6.2-9.2 HB2 ARG 144 - HD3 ARG 140 far 0 78 0 - 6.2-16.0 HB2 ARG 144 - HD2 ARG 140 far 0 78 0 - 7.6-16.6 HB2 ARG 144 - HD2 ARG 141 far 0 89 0 - 7.6-13.7 HB3 GLN 111 - HD3 ARG 55 far 0 72 0 - 7.8-12.4 HB3 GLN 111 - HD2 ARG 55 far 0 81 0 - 8.0-13.4 HB2 ARG 144 - HD3 ARG 141 far 0 90 0 - 8.5-12.8 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 19 assignments used, quality = 1.00: * HG2 ARG 141 + HD3 ARG 141 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 141 + HD2 ARG 141 OK 99 99 100 100 2.4-3.0 3.0=100 HG2 ARG 144 + HD3 ARG 144 OK 69 69 100 100 2.2-3.0 3.0=100 HG3 ARG 144 + HD3 ARG 144 OK 64 64 100 100 2.4-3.0 3.0=100 HG2 ARG 141 - HD3 ARG 140 far 0 91 0 - 4.5-10.6 HG2 ARG 141 - HD2 ARG 140 far 0 91 0 - 4.8-10.6 HG2 ARG 141 - HD3 ARG 144 far 0 70 0 - 4.9-12.3 HG3 ARG 144 - HD3 ARG 140 far 0 86 0 - 6.0-15.1 HG2 ARG 144 - HD3 ARG 140 far 0 91 0 - 6.2-13.8 HG3 ARG 144 - HD2 ARG 141 far 0 96 0 - 6.6-13.9 HG3 ARG 109 - HD2 ARG 140 far 0 52 0 - 6.6-10.1 HG3 ARG 109 - HD3 ARG 140 far 0 52 0 - 6.7-10.7 HG2 ARG 144 - HD2 ARG 140 far 0 91 0 - 7.2-14.2 HG3 ARG 144 - HD2 ARG 140 far 0 86 0 - 7.2-15.4 HG3 ARG 144 - HD3 ARG 141 far 0 97 0 - 7.2-13.8 HG2 ARG 144 - HD2 ARG 141 far 0 99 0 - 7.3-13.9 HG2 ARG 144 - HD3 ARG 141 far 0 100 0 - 7.5-14.1 HB3 LEU 64 - HD3 ARG 55 far 0 53 0 - 9.2-13.3 HB3 LEU 64 - HD2 ARG 55 far 0 61 0 - 9.2-14.0 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 21 assignments used, quality = 1.00: * HG3 ARG 141 + HD3 ARG 141 OK 100 100 100 100 2.3-3.0 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 52 52 100 100 2.3-2.9 2.9=100 HG3 ARG 141 - HD3 ARG 140 far 14 91 15 - 3.2-9.9 HG3 ARG 141 - HD2 ARG 140 far 9 91 10 - 3.1-9.9 HG2 ARG 140 - HD2 ARG 141 far 3 61 5 - 4.7-9.7 HB2 ARG 145 - HD3 ARG 144 far 3 60 5 - 3.7-9.1 HG13 ILE 136 - HD3 ARG 140 far 0 78 0 - 4.9-8.8 HG13 ILE 136 - HD2 ARG 140 far 0 78 0 - 4.9-7.9 HG2 ARG 140 - HD3 ARG 141 far 0 63 0 - 5.3-9.7 HG3 ARG 141 - HD3 ARG 144 far 0 70 0 - 5.4-12.8 HG2 ARG 140 - HD3 ARG 144 far 0 36 0 - 6.7-15.0 HB2 PRO 57 - HD2 ARG 55 far 0 54 0 - 7.1-11.8 HB2 ARG 145 - HD3 ARG 140 far 0 81 0 - 7.1-18.8 HB2 PRO 57 - HD3 ARG 55 far 0 47 0 - 7.2-11.3 HB2 ARG 145 - HD2 ARG 141 far 0 92 0 - 8.7-17.7 HB2 ARG 145 - HD2 ARG 140 far 0 81 0 - 8.7-19.3 HG LEU 26 - HD3 ARG 55 far 0 75 0 - 9.8-12.9 HG LEU 26 - HD2 ARG 55 far 0 84 0 - 9.9-13.0 HB2 ARG 145 - HD3 ARG 141 far 0 93 0 - 10.0-16.3 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 - 5.5-5.7 Violated in 3 structures by 0.00 A. Peak 4834 from aliabs.peaks (2.10, 4.25, 56.56 ppm; 2.74 A): 1 out of 2 assignments used, quality = 0.99: * HB3 GLU 142 + HA GLU 142 OK 99 100 100 99 2.5-2.8 4846=89, 3.0/4836=38...(22) HB3 GLU 142 - HA ARG 141 far 0 86 0 - 6.3-6.6 Violated in 1 structures by 0.00 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 2.3-3.6 4853=100, 1.8/4836=81...(22) HG2 GLU 142 - HA ARG 141 far 0 86 0 - 5.9-7.3 Violated in 1 structures by 0.01 A. Peak 4836 from aliabs.peaks (2.27, 4.25, 56.56 ppm; 3.04 A): 1 out of 2 assignments used, quality = 0.99: * HG3 GLU 142 + HA GLU 142 OK 99 100 100 99 2.0-3.1 4860=64, 1.8/4853=59...(13) HG3 GLU 142 - HA ARG 141 far 0 86 0 - 5.5-6.7 Violated in 1 structures by 0.00 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 - 5.1-6.7 HA ARG 141 - HB2 GLU 142 far 0 97 0 - 5.5-5.7 HA ALA 135 - HB2 GLU 142 far 0 95 0 - 8.8-10.2 Violated in 3 structures by 0.00 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 2.3-3.0 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 4 assignments used, quality = 1.00: * HA GLU 142 + HB3 GLU 142 OK 100 100 100 100 2.5-2.8 3.0=100 HA ARG 141 - HB3 GLU 142 far 0 97 0 - 6.3-6.6 HA ALA 135 - HB2 GLU 131 far 0 76 0 - 6.7-7.0 HA SER 138 - HB3 GLU 142 far 0 85 0 - 6.8-8.0 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 0 56 0 - 3.2-5.7 HB3 MET 11 - HB3 LYS 61 far 0 45 0 - 5.8-10.1 QE MET 59 - HB3 LYS 61 far 0 37 0 - 8.6-9.9 HB VAL 63 - HB3 LYS 61 far 0 44 0 - 9.4-10.3 QE MET 113 - HB2 GLU 131 far 0 62 0 - 9.8-10.2 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 HB2 PRO 98 - HB3 LYS 61 far 0 41 0 - 8.7-10.9 HG3 GLU 81 - HB2 GLU 131 far 0 45 0 - 9.0-9.7 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 6 assignments used, quality = 1.00: * HG3 GLU 142 + HB3 GLU 142 OK 100 100 100 100 2.7-3.0 3.0=93, 4836/4834=48...(16) HG2 GLU 131 + HB2 GLU 131 OK 85 85 100 100 2.5-2.5 2.9=100 HG2 GLN 62 - HB3 LYS 61 far 0 55 0 - 4.6-8.3 HG3 GLN 62 - HB3 LYS 61 far 0 54 0 - 5.7-8.1 HG3 PRO 129 - HB2 GLU 131 far 0 79 0 - 8.6-8.7 HG3 GLU 81 - HB2 GLU 131 far 0 66 0 - 9.0-9.7 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 2.3-3.6 4.0=100 HA SER 138 - HG2 GLU 142 far 4 85 5 - 4.7-6.8 HA ARG 141 - HG2 GLU 142 far 0 97 0 - 5.9-7.3 HA ALA 135 - HG2 GLU 142 far 0 95 0 - 8.6-10.5 HA LYS 85 - HG2 GLU 142 far 0 87 0 - 9.8-12.1 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 2.0-3.1 4.0=100 HA SER 138 - HG3 GLU 142 far 0 85 0 - 4.5-7.5 HA ARG 141 - HG3 GLU 142 far 0 97 0 - 5.5-6.7 HA ALA 135 - HG2 GLU 131 far 0 78 0 - 6.7-7.0 HA LYS 93 - HG2 GLU 90 far 0 44 0 - 7.3-9.3 HB THR 99 - HG2 GLU 90 far 0 58 0 - 7.7-9.9 HB THR 92 - HG2 GLU 90 far 0 76 0 - 8.0-10.0 HA ALA 135 - HG3 GLU 142 far 0 95 0 - 8.3-12.1 HA LYS 85 - HG3 GLU 90 far 0 34 0 - 8.5-9.7 HA LYS 85 - HG2 GLU 90 far 0 60 0 - 8.7-11.5 HA LYS 93 - HG3 GLU 90 far 0 25 0 - 8.7-9.5 HB THR 99 - HG3 GLU 90 far 0 33 0 - 8.7-10.0 HB THR 92 - HG3 GLU 90 far 0 45 0 - 8.8-9.9 HA LEU 95 - HG2 GLU 90 far 0 44 0 - 9.3-12.7 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 15 assignments used, quality = 1.00: * HB2 GLU 142 + HG3 GLU 142 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 75 + HG3 GLU 75 OK 74 74 100 100 2.7-2.7 3.0=100 HB3 GLU 90 + HG2 GLU 90 OK 54 54 100 100 2.3-3.0 3.0=100 HB3 ARG 124 + HG2 GLU 120 OK 34 66 90 58 3.0-4.8 9495/9494=30...(8) HB3 ARG 124 + HG3 GLU 120 OK 33 51 100 65 2.7-3.5 9495/9494=30...(11) HB3 GLU 90 + HG3 GLU 90 OK 31 31 100 100 2.4-3.0 3.0=100 HB3 GLU 90 - HG3 GLU 75 far 0 54 0 - 5.6-7.4 HG3 GLU 122 - HG3 GLU 120 far 0 25 0 - 7.6-9.9 HB3 GLU 75 - HG2 GLU 90 far 0 75 0 - 8.2-10.8 QE MET 113 - HG2 GLU 131 far 0 64 0 - 8.2-8.7 HB3 GLU 75 - HG3 GLU 90 far 0 45 0 - 8.4-9.8 QE MET 113 - HG2 GLU 120 far 0 50 0 - 8.4-10.7 HG3 GLU 122 - HG2 GLU 120 far 0 34 0 - 8.6-11.0 QE MET 113 - HG3 GLU 120 far 0 38 0 - 9.5-10.7 QE MET 59 - HG2 GLU 90 far 0 46 0 - 9.9-12.7 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 12 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 2.5-2.5 2.9=100 HB VAL 73 - HG2 GLU 120 far 0 45 0 - 4.9-6.1 HB VAL 73 - HG3 GLU 120 far 0 34 0 - 6.4-7.5 HB VAL 73 - HG3 GLU 75 far 0 48 0 - 7.1-7.2 HB2 PRO 129 - HG2 GLU 131 far 0 83 0 - 7.9-8.1 HB VAL 73 - HG2 GLU 90 far 0 48 0 - 8.5-11.5 HB VAL 73 - HG3 GLU 90 far 0 27 0 - 8.5-11.1 HG2 PRO 118 - HG3 GLU 120 far 0 50 0 - 8.7-9.4 HG2 PRO 118 - HG2 GLU 120 far 0 65 0 - 8.8-9.5 HG2 GLU 122 - HG3 GLU 120 far 0 55 0 - 8.9-10.3 HG2 GLU 122 - HG2 GLU 120 far 0 70 0 - 9.8-11.3 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 5 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 - 8.2-8.9 HE2 LYS 123 - HG3 GLU 120 far 0 31 0 - 9.0-10.1 HE2 LYS 123 - HG2 GLU 120 far 0 41 0 - 9.2-11.2 HG3 GLU 81 - HG3 GLU 90 far 0 21 0 - 9.9-11.4 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 HB3 SER 103 - HA2 GLY 143 far 0 100 0 - 7.9-14.6 HA PHE 106 - HA2 GLY 143 far 0 99 0 - 8.3-14.2 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 2 assignments used, quality = 1.00: * HA2 GLY 143 + HA3 GLY 143 OK 100 100 100 100 1.8-1.8 1.8=100 HA LYS 86 - HA3 GLY 143 far 0 71 0 - 9.8-15.4 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 = 0.97: * HB2 ARG 144 + HA ARG 144 OK 97 100 100 97 2.4-3.0 3.0=75, 7888/7887=42...(19) HB3 ARG 140 - HA ARG 144 far 0 83 0 - 4.2-12.3 HB3 ARG 141 - HA ARG 144 far 0 90 0 - 7.7-10.5 Violated in 4 structures by 0.04 A. Peak 4877 from aliabs.peaks (1.73, 4.37, 55.57 ppm; 3.14 A increased from 2.96 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 144 + HA ARG 144 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 140 - HA ARG 144 far 0 97 0 - 6.8-14.3 Violated in 0 structures by 0.00 A. Peak 4878 from aliabs.peaks (1.60, 4.37, 55.57 ppm; 3.72 A increased from 3.14 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 144 + HA ARG 144 OK 100 100 100 100 2.1-3.8 3.9=85, 3.0/4876=75...(34) HG3 ARG 144 + HA ARG 144 OK 93 93 100 100 2.2-3.9 3.9=85, 3.0/4876=75...(34) HG2 ARG 141 - HA ARG 144 far 0 100 0 - 6.4-10.7 Violated in 0 structures by 0.00 A. Peak 4879 from aliabs.peaks (1.62, 4.37, 55.57 ppm; 3.65 A increased from 2.92 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 144 + HA ARG 144 OK 100 100 100 100 2.2-3.9 3.9=80, 3.0/4876=73...(34) HG2 ARG 144 + HA ARG 144 OK 93 93 100 100 2.1-3.8 3.9=80, 3.0/4876=73...(34) HG2 ARG 141 - HA ARG 144 far 0 97 0 - 6.4-10.7 Violated in 0 structures by 0.00 A. Peak 4880 from aliabs.peaks (3.18, 4.37, 55.57 ppm; 3.88 A): 1 out of 4 assignments used, quality = 0.30: HD3 ARG 144 + HA ARG 144 OK 30 100 30 100 2.3-5.5 4.0/4876=60, 5.2=43...(27) ! HD2 ARG 144 - HA ARG 144 far 15 100 15 - 2.3-5.2 HD3 ARG 141 - HA ARG 144 far 0 78 0 - 8.6-11.7 HD2 ARG 141 - HA ARG 144 far 0 87 0 - 8.7-13.0 Violated in 16 structures by 0.59 A. Peak 4881 from aliabs.peaks (3.19, 4.37, 55.57 ppm; 3.88 A): 1 out of 6 assignments used, quality = 0.30: * HD3 ARG 144 + HA ARG 144 OK 30 100 30 100 2.3-5.5 4.0/4876=60, 5.2=43...(27) HD2 ARG 144 - HA ARG 144 far 15 100 15 - 2.3-5.2 HD3 ARG 140 - HA ARG 144 far 0 65 0 - 5.8-14.6 HD2 ARG 140 - HA ARG 144 far 0 65 0 - 6.2-15.2 HD3 ARG 141 - HA ARG 144 far 0 89 0 - 8.6-11.7 HD2 ARG 141 - HA ARG 144 far 0 95 0 - 8.7-13.0 Violated in 16 structures by 0.59 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 - 7.7-10.5 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 - 3.8-6.5 HB3 ARG 144 - HB3 ARG 141 far 0 57 0 - 5.9-10.5 HG3 ARG 140 - HB2 ARG 144 far 0 97 0 - 8.5-15.5 HD2 LYS 86 - HB3 ARG 141 far 0 27 0 - 9.4-10.6 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 6 assignments used, quality = 1.00: * HG2 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.3-3.0 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 3.0-3.0 2.8=100 HG2 ARG 141 - HB2 ARG 144 far 0 100 0 - 5.6-11.8 HG3 ARG 144 - HB3 ARG 141 far 0 48 0 - 5.7-12.0 HG2 ARG 144 - HB3 ARG 141 far 0 57 0 - 6.3-12.1 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 2.3-3.0 3.0=100 HG2 ARG 141 + HB3 ARG 141 OK 52 52 100 100 3.0-3.0 2.8=100 HG2 ARG 141 - HB2 ARG 144 far 0 97 0 - 5.6-11.8 HG3 ARG 144 - HB3 ARG 141 far 0 57 0 - 5.7-12.0 HG2 ARG 144 - HB3 ARG 141 far 0 48 0 - 6.3-12.1 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 2.0-4.2 4.0=100 HD3 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.1-4.2 4.0=100 HD2 ARG 141 + HB3 ARG 141 OK 43 43 100 100 2.6-3.7 3.5=100 HD3 ARG 141 + HB3 ARG 141 OK 38 38 100 100 2.2-3.7 3.5=100 HD2 ARG 144 - HB3 ARG 141 far 3 57 5 - 5.7-12.8 HD3 ARG 144 - HB3 ARG 141 far 0 56 0 - 6.0-12.7 HD2 ARG 141 - HB2 ARG 144 far 0 87 0 - 7.6-13.7 HD3 ARG 141 - HB2 ARG 144 far 0 78 0 - 8.5-12.8 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 2.1-4.2 4.0=100 HD2 ARG 144 + HB2 ARG 144 OK 100 100 100 100 2.0-4.2 4.0=100 HD2 ARG 141 + HB3 ARG 141 OK 50 50 100 100 2.6-3.7 3.5=100 HD3 ARG 141 + HB3 ARG 141 OK 45 45 100 100 2.2-3.7 3.5=100 HD2 ARG 140 - HB3 ARG 141 poor 8 30 25 - 4.8-8.5 HD3 ARG 140 - HB3 ARG 141 poor 6 30 20 - 4.8-8.5 HD2 ARG 144 - HB3 ARG 141 far 3 56 5 - 5.7-12.8 HD3 ARG 144 - HB3 ARG 141 far 0 57 0 - 6.0-12.7 HD3 ARG 140 - HB2 ARG 144 far 0 65 0 - 6.2-16.0 HD2 ARG 140 - HB2 ARG 144 far 0 65 0 - 7.6-16.6 HD2 ARG 141 - HB2 ARG 144 far 0 95 0 - 7.6-13.7 HD3 ARG 141 - HB2 ARG 144 far 0 89 0 - 8.5-12.8 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 2.3-3.0 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 0 83 0 - 4.4-12.9 HB3 ARG 141 - HB3 ARG 144 far 0 90 0 - 5.9-10.5 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 - 4.7-11.2 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 - 4.7-11.2 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 2.4-3.9 4.0=100 HD3 ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.1-3.9 4.0=100 HD2 ARG 141 - HB3 ARG 144 far 0 87 0 - 6.8-12.9 HD3 ARG 141 - HB3 ARG 144 far 0 78 0 - 7.4-12.5 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 2.1-3.9 4.0=100 HD2 ARG 144 + HB3 ARG 144 OK 100 100 100 100 2.4-3.9 4.0=100 HD3 ARG 140 - HB3 ARG 144 far 0 65 0 - 5.3-14.4 HD2 ARG 140 - HB3 ARG 144 far 0 65 0 - 6.2-15.0 HD2 ARG 141 - HB3 ARG 144 far 0 95 0 - 6.8-12.9 HD3 ARG 141 - HB3 ARG 144 far 0 89 0 - 7.4-12.5 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 2.1-3.8 3.9=79, 4876/3.0=73...(34) HA ARG 144 + HG3 ARG 144 OK 81 81 100 100 2.2-3.9 3.9=79, 4876/3.0=73...(34) HB THR 51 - HG3 ARG 49 far 0 49 0 - 4.5-6.9 HA ARG 144 - HG2 ARG 141 far 0 99 0 - 6.4-10.7 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 2.3-3.0 3.0=100 HB3 ARG 141 + HG2 ARG 141 OK 89 89 100 100 3.0-3.0 2.8=100 HB2 ARG 144 + HG3 ARG 144 OK 81 81 100 100 2.3-3.0 3.0=100 HB3 LYS 48 - HG3 ARG 49 poor 18 52 70 50 2.8-8.3 4.3/6458=26...(6) HB2 LYS 48 - HG3 ARG 49 far 0 52 0 - 3.7-7.2 HB3 ARG 140 - HG3 ARG 144 far 0 60 0 - 4.2-12.8 HB3 ARG 140 - HG2 ARG 144 far 0 83 0 - 5.0-12.3 HB3 ARG 140 - HG2 ARG 141 far 0 81 0 - 5.5-7.6 HB2 ARG 144 - HG2 ARG 141 far 0 99 0 - 5.6-11.8 HB3 ARG 141 - HG3 ARG 144 far 0 67 0 - 5.7-12.0 HB3 ARG 141 - HG2 ARG 144 far 0 90 0 - 6.3-12.1 Violated in 0 structures by 0.00 A. Peak 4904 from aliabs.peaks (1.73, 1.60, 27.30 ppm; 3.01 A increased from 2.54 A): 3 out of 7 assignments used, quality = 1.00: * HB3 ARG 144 + HG2 ARG 144 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ARG 144 + HG3 ARG 144 OK 81 81 100 100 2.2-3.0 3.0=100 HB2 ARG 49 + HG3 ARG 49 OK 48 48 100 100 2.9-3.0 3.0=100 HG3 ARG 140 - HG2 ARG 141 far 0 96 0 - 4.2-8.7 HB3 ARG 144 - HG2 ARG 141 far 0 99 0 - 4.7-11.2 HG3 ARG 140 - HG3 ARG 144 far 0 75 0 - 6.9-14.3 HG3 ARG 140 - HG2 ARG 144 far 0 97 0 - 7.6-13.9 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 2.2-3.0 3.0=100 HD2 ARG 141 + HG2 ARG 141 OK 85 85 100 100 2.4-3.0 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 2.4-3.0 3.0=100 HD2 ARG 144 - HG2 ARG 141 far 0 99 0 - 4.6-12.6 HG3 MET 46 - HG3 ARG 49 far 0 24 0 - 4.7-7.5 HD3 ARG 144 - HG2 ARG 141 far 0 99 0 - 4.9-12.3 HD2 ARG 141 - HG3 ARG 144 far 0 64 0 - 6.6-13.9 HD3 ARG 141 - HG3 ARG 144 far 0 56 0 - 7.2-13.8 HD2 ARG 141 - HG2 ARG 144 far 0 87 0 - 7.3-13.9 HD3 ARG 141 - HG2 ARG 144 far 0 78 0 - 7.5-14.1 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 2.2-3.0 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 2.4-3.0 3.0=100 HD3 ARG 141 + HG2 ARG 141 OK 87 87 100 100 2.4-3.0 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 140 - HG2 ARG 141 far 0 64 0 - 4.5-10.6 HD2 ARG 144 - HG2 ARG 141 far 0 99 0 - 4.6-12.6 HG3 MET 46 - HG3 ARG 49 far 0 31 0 - 4.7-7.5 HD2 ARG 140 - HG2 ARG 141 far 0 64 0 - 4.8-10.6 HD3 ARG 144 - HG2 ARG 141 far 0 99 0 - 4.9-12.3 HD3 ARG 140 - HG3 ARG 144 far 0 46 0 - 6.0-15.1 HD3 ARG 140 - HG2 ARG 144 far 0 65 0 - 6.2-13.8 HD2 ARG 141 - HG3 ARG 144 far 0 72 0 - 6.6-13.9 HD2 ARG 140 - HG2 ARG 144 far 0 65 0 - 7.2-14.2 HD2 ARG 140 - HG3 ARG 144 far 0 46 0 - 7.2-15.4 HD3 ARG 141 - HG3 ARG 144 far 0 65 0 - 7.2-13.8 HD2 ARG 141 - HG2 ARG 144 far 0 95 0 - 7.3-13.9 HD3 ARG 141 - HG2 ARG 144 far 0 89 0 - 7.5-14.1 HB3 TYR 117 - HG3 ARG 49 far 0 29 0 - 9.9-11.6 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 2.2-3.9 3.9=79, 4876/3.0=73...(34) HA ARG 144 + HG2 ARG 144 OK 81 81 100 100 2.1-3.8 3.9=79, 4876/3.0=73...(34) HB THR 51 - HG3 ARG 49 far 0 64 0 - 4.5-6.9 HA ARG 144 - HG2 ARG 141 far 0 92 0 - 6.4-10.7 Violated in 0 structures by 0.00 A. Peak 4912 from aliabs.peaks (1.87, 1.62, 27.30 ppm; 2.98 A): 4 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 2.3-3.0 3.0=100 HB3 ARG 141 + HG2 ARG 141 OK 78 78 100 100 3.0-3.0 2.8=100 HB3 LYS 48 + HG3 ARG 49 OK 22 67 70 47 2.8-8.3 4.3/6467=24...(6) HB2 LYS 48 - HG3 ARG 49 far 0 67 0 - 3.7-7.2 HB3 ARG 140 - HG3 ARG 144 far 0 83 0 - 4.2-12.8 HB3 ARG 140 - HG2 ARG 144 far 0 60 0 - 5.0-12.3 HB3 ARG 140 - HG2 ARG 141 far 0 71 0 - 5.5-7.6 HB2 ARG 144 - HG2 ARG 141 far 0 92 0 - 5.6-11.8 HB3 ARG 141 - HG3 ARG 144 far 0 90 0 - 5.7-12.0 HB3 ARG 141 - HG2 ARG 144 far 0 67 0 - 6.3-12.1 Violated in 0 structures by 0.00 A. Peak 4913 from aliabs.peaks (1.73, 1.62, 27.30 ppm; 3.13 A increased from 2.50 A): 3 out of 7 assignments used, quality = 1.00: * HB3 ARG 144 + HG3 ARG 144 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 144 + HG2 ARG 144 OK 81 81 100 100 2.3-3.0 3.0=100 HB2 ARG 49 + HG3 ARG 49 OK 62 62 100 100 2.9-3.0 3.0=100 HG3 ARG 140 - HG2 ARG 141 far 0 87 0 - 4.2-8.7 HB3 ARG 144 - HG2 ARG 141 far 0 92 0 - 4.7-11.2 HG3 ARG 140 - HG3 ARG 144 far 0 97 0 - 6.9-14.3 HG3 ARG 140 - HG2 ARG 144 far 0 75 0 - 7.6-13.9 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 2.2-3.0 3.0=100 HD2 ARG 141 + HG2 ARG 141 OK 75 75 100 100 2.4-3.0 3.0=100 HD3 ARG 141 + HG2 ARG 141 OK 66 66 100 100 2.4-3.0 3.0=100 HD2 ARG 144 - HG2 ARG 141 far 0 92 0 - 4.6-12.6 HG3 MET 46 - HG3 ARG 49 far 0 32 0 - 4.7-7.5 HD3 ARG 144 - HG2 ARG 141 far 0 91 0 - 4.9-12.3 HD2 ARG 141 - HG3 ARG 144 far 0 87 0 - 6.6-13.9 HD3 ARG 141 - HG3 ARG 144 far 0 78 0 - 7.2-13.8 HD2 ARG 141 - HG2 ARG 144 far 0 64 0 - 7.3-13.9 HD3 ARG 141 - HG2 ARG 144 far 0 56 0 - 7.5-14.1 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 2.4-3.0 3.0=100 HD3 ARG 144 + HG2 ARG 144 OK 81 81 100 100 2.2-3.0 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 2.4-3.0 3.0=100 HD3 ARG 140 - HG2 ARG 141 far 0 55 0 - 4.5-10.6 HD2 ARG 144 - HG2 ARG 141 far 0 91 0 - 4.6-12.6 HG3 MET 46 - HG3 ARG 49 far 0 41 0 - 4.7-7.5 HD2 ARG 140 - HG2 ARG 141 far 0 55 0 - 4.8-10.6 HD3 ARG 144 - HG2 ARG 141 far 0 92 0 - 4.9-12.3 HD3 ARG 140 - HG3 ARG 144 far 0 65 0 - 6.0-15.1 HD3 ARG 140 - HG2 ARG 144 far 0 46 0 - 6.2-13.8 HD2 ARG 141 - HG3 ARG 144 far 0 95 0 - 6.6-13.9 HD2 ARG 140 - HG2 ARG 144 far 0 46 0 - 7.2-14.2 HD2 ARG 140 - HG3 ARG 144 far 0 65 0 - 7.2-15.4 HD3 ARG 141 - HG3 ARG 144 far 0 89 0 - 7.2-13.8 HD2 ARG 141 - HG2 ARG 144 far 0 72 0 - 7.3-13.9 HD3 ARG 141 - HG2 ARG 144 far 0 65 0 - 7.5-14.1 HB3 TYR 117 - HG3 ARG 49 far 0 39 0 - 9.9-11.6 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 6 assignments used, quality = 1.00: * HA ARG 144 + HD2 ARG 144 OK 100 100 100 100 2.3-5.2 5.2=100 HA ARG 144 + HD3 ARG 144 OK 99 99 100 100 2.3-5.5 5.2=100 HA ILE 56 - HD3 ARG 55 poor 11 43 25 - 4.6-7.7 HA ILE 56 - HD2 ARG 55 poor 10 33 30 - 4.2-8.0 HA ARG 144 - HD2 ARG 141 far 0 65 0 - 8.7-13.0 HB THR 51 - HD3 ARG 55 far 0 68 0 - 9.6-15.1 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 2.0-4.2 4.0=100 HB2 ARG 144 + HD3 ARG 144 OK 99 99 100 100 2.1-4.2 4.0=100 HB3 ARG 141 + HD2 ARG 141 OK 53 53 100 100 2.6-3.7 3.5=100 HB3 ARG 140 - HD2 ARG 144 far 8 83 10 - 4.0-14.1 HB3 ARG 140 - HD3 ARG 144 far 0 80 0 - 4.6-13.9 HB3 ARG 141 - HD2 ARG 144 far 0 90 0 - 5.7-12.8 HB3 ARG 141 - HD3 ARG 144 far 0 87 0 - 6.0-12.7 HB3 ARG 140 - HD2 ARG 141 far 0 47 0 - 6.2-9.2 HB2 ARG 144 - HD2 ARG 141 far 0 65 0 - 7.6-13.7 HB3 GLN 111 - HD3 ARG 55 far 0 42 0 - 7.8-12.4 HB3 GLN 111 - HD2 ARG 55 far 0 31 0 - 8.0-13.4 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 8 assignments used, quality = 1.00: * HB3 ARG 144 + HD2 ARG 144 OK 100 100 100 100 2.4-3.9 4.0=100 HB3 ARG 144 + HD3 ARG 144 OK 99 99 100 100 2.1-3.9 4.0=100 HG3 ARG 140 - HD2 ARG 141 far 0 61 0 - 4.3-9.5 HB ILE 58 - HD2 ARG 55 far 0 56 0 - 6.6-11.7 HG3 ARG 140 - HD2 ARG 144 far 0 97 0 - 6.7-15.5 HB3 ARG 144 - HD2 ARG 141 far 0 65 0 - 6.8-12.9 HG3 ARG 140 - HD3 ARG 144 far 0 95 0 - 7.3-15.5 HB ILE 58 - HD3 ARG 55 far 0 72 0 - 7.6-11.9 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 11 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 2.2-3.0 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 2.4-3.0 3.0=100 HG2 ARG 141 - HD2 ARG 144 far 0 100 0 - 4.6-12.6 HG2 ARG 141 - HD3 ARG 144 far 0 98 0 - 4.9-12.3 HG3 ARG 144 - HD2 ARG 141 far 0 56 0 - 6.6-13.9 HG2 ARG 144 - HD2 ARG 141 far 0 65 0 - 7.3-13.9 HB3 LEU 64 - HD3 ARG 55 far 0 42 0 - 9.2-13.3 HB3 LEU 64 - HD2 ARG 55 far 0 31 0 - 9.2-14.0 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 2.2-3.0 3.0=100 HG2 ARG 141 + HD2 ARG 141 OK 61 61 100 100 2.4-3.0 3.0=100 HG2 ARG 141 - HD2 ARG 144 far 0 97 0 - 4.6-12.6 HG2 ARG 141 - HD3 ARG 144 far 0 95 0 - 4.9-12.3 HG3 ARG 144 - HD2 ARG 141 far 0 65 0 - 6.6-13.9 HG2 ARG 144 - HD2 ARG 141 far 0 56 0 - 7.3-13.9 HB3 LEU 64 - HD3 ARG 55 far 0 65 0 - 9.2-13.3 HB3 LEU 64 - HD2 ARG 55 far 0 50 0 - 9.2-14.0 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 7 assignments used, quality = 1.00: * HA ARG 144 + HD3 ARG 144 OK 100 100 100 100 2.3-5.5 5.2=100 HA ARG 144 + HD2 ARG 144 OK 99 99 100 100 2.3-5.2 5.2=100 HA ILE 56 - HD2 ARG 55 poor 20 43 45 - 4.2-8.0 HA ILE 56 - HD3 ARG 55 poor 16 52 30 - 4.6-7.7 HA ARG 144 - HD3 ARG 141 far 0 70 0 - 8.6-11.7 HA ARG 144 - HD2 ARG 141 far 0 84 0 - 8.7-13.0 HB THR 51 - HD3 ARG 55 far 0 79 0 - 9.6-15.1 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 2.1-4.2 4.0=100 HB2 ARG 144 + HD2 ARG 144 OK 99 99 100 100 2.0-4.2 4.0=100 HB3 ARG 141 + HD2 ARG 141 OK 70 70 100 100 2.6-3.7 3.5=100 HB3 ARG 141 + HD3 ARG 141 OK 57 57 100 100 2.2-3.7 3.5=100 HB3 ARG 140 - HD2 ARG 144 far 8 80 10 - 4.0-14.1 HB3 ARG 140 - HD3 ARG 144 far 4 83 5 - 4.6-13.9 HB3 ARG 140 - HD3 ARG 141 far 0 51 0 - 5.4-9.2 HB3 ARG 141 - HD2 ARG 144 far 0 87 0 - 5.7-12.8 HB3 ARG 141 - HD3 ARG 144 far 0 90 0 - 6.0-12.7 HB3 ARG 140 - HD2 ARG 141 far 0 63 0 - 6.2-9.2 HB2 ARG 144 - HD2 ARG 141 far 0 84 0 - 7.6-13.7 HB3 GLN 111 - HD3 ARG 55 far 0 50 0 - 7.8-12.4 HB3 GLN 111 - HD2 ARG 55 far 0 42 0 - 8.0-13.4 HB2 ARG 144 - HD3 ARG 141 far 0 70 0 - 8.5-12.8 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 10 assignments used, quality = 1.00: * HB3 ARG 144 + HD3 ARG 144 OK 100 100 100 100 2.1-3.9 4.0=100 HB3 ARG 144 + HD2 ARG 144 OK 99 99 100 100 2.4-3.9 4.0=100 HG3 ARG 140 - HD2 ARG 141 far 4 78 5 - 4.3-9.5 HG3 ARG 140 - HD3 ARG 141 far 3 64 5 - 4.2-9.5 HB ILE 58 - HD2 ARG 55 far 0 72 0 - 6.6-11.7 HG3 ARG 140 - HD2 ARG 144 far 0 95 0 - 6.7-15.5 HB3 ARG 144 - HD2 ARG 141 far 0 84 0 - 6.8-12.9 HG3 ARG 140 - HD3 ARG 144 far 0 97 0 - 7.3-15.5 HB3 ARG 144 - HD3 ARG 141 far 0 70 0 - 7.4-12.5 HB ILE 58 - HD3 ARG 55 far 0 83 0 - 7.6-11.9 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 14 assignments used, quality = 1.00: * HG2 ARG 144 + HD3 ARG 144 OK 100 100 100 100 2.2-3.0 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 2.4-3.0 3.0=100 HG2 ARG 141 + HD3 ARG 141 OK 69 69 100 100 2.4-3.0 3.0=100 HG2 ARG 141 - HD2 ARG 144 far 0 98 0 - 4.6-12.6 HG2 ARG 141 - HD3 ARG 144 far 0 100 0 - 4.9-12.3 HG3 ARG 144 - HD2 ARG 141 far 0 73 0 - 6.6-13.9 HG3 ARG 144 - HD3 ARG 141 far 0 60 0 - 7.2-13.8 HG2 ARG 144 - HD2 ARG 141 far 0 84 0 - 7.3-13.9 HG2 ARG 144 - HD3 ARG 141 far 0 70 0 - 7.5-14.1 HB3 LEU 64 - HD3 ARG 55 far 0 50 0 - 9.2-13.3 HB3 LEU 64 - HD2 ARG 55 far 0 42 0 - 9.2-14.0 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 2.2-3.0 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 2.4-3.0 3.0=100 HG2 ARG 141 + HD3 ARG 141 OK 64 64 100 100 2.4-3.0 3.0=100 HG2 ARG 141 - HD2 ARG 144 far 0 95 0 - 4.6-12.6 HG2 ARG 141 - HD3 ARG 144 far 0 97 0 - 4.9-12.3 HG3 ARG 144 - HD2 ARG 141 far 0 84 0 - 6.6-13.9 HG3 ARG 144 - HD3 ARG 141 far 0 70 0 - 7.2-13.8 HG2 ARG 144 - HD2 ARG 141 far 0 73 0 - 7.3-13.9 HG2 ARG 144 - HD3 ARG 141 far 0 60 0 - 7.5-14.1 HB3 LEU 64 - HD3 ARG 55 far 0 76 0 - 9.2-13.3 HB3 LEU 64 - HD2 ARG 55 far 0 65 0 - 9.2-14.0 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; 3.20 A increased from 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=100 HG3 ARG 141 - HA ARG 145 far 0 93 0 - 6.4-15.4 HG2 ARG 140 - HA ARG 145 far 0 93 0 - 6.5-16.9 Violated in 0 structures by 0.00 A. Peak 4940 from aliabs.peaks (1.79, 4.13, 57.32 ppm; 2.72 A): 1 out of 1 assignment used, quality = 0.94: * HB3 ARG 145 + HA ARG 145 OK 94 100 100 94 2.3-2.7 3.0=73, 4953/3.0=30...(14) Violated in 0 structures by 0.00 A. Peak 4941 from aliabs.peaks (1.57, 4.13, 57.32 ppm; 3.89 A increased from 3.27 A): 2 out of 2 assignments used, quality = 1.00: HG3 ARG 145 + HA ARG 145 OK 95 100 95 100 2.2-4.2 4.0=94, 2.9/4940=81...(19) * HG2 ARG 145 + HA ARG 145 OK 95 100 95 100 2.3-4.2 4.0=94, 2.9/4940=81...(19) Violated in 0 structures by 0.00 A. Peak 4942 from aliabs.peaks (1.57, 4.13, 57.32 ppm; 3.89 A increased from 3.27 A): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 145 + HA ARG 145 OK 95 100 95 100 2.2-4.2 4.0=94, 2.9/4940=81...(19) HG2 ARG 145 + HA ARG 145 OK 95 100 95 100 2.3-4.2 4.0=94, 2.9/4940=81...(19) Violated in 0 structures by 0.00 A. Peak 4943 from aliabs.peaks (3.12, 4.13, 57.32 ppm; 4.99 A increased from 3.99 A): 2 out of 3 assignments used, quality = 0.99: HD3 ARG 145 + HA ARG 145 OK 95 100 95 100 2.2-5.5 3.4/4940=94, 5.3=82...(17) * HD2 ARG 145 + HA ARG 145 OK 90 100 90 100 3.7-5.5 3.4/4940=94, 5.3=82...(17) HB3 PHE 106 - HA ARG 145 far 0 99 0 - 7.3-21.4 Violated in 0 structures by 0.00 A. Peak 4944 from aliabs.peaks (3.12, 4.13, 57.32 ppm; 4.99 A increased from 3.99 A): 2 out of 3 assignments used, quality = 0.99: * HD3 ARG 145 + HA ARG 145 OK 95 100 95 100 2.2-5.5 3.4/4940=94, 5.3=82...(17) HD2 ARG 145 + HA ARG 145 OK 90 100 90 100 3.7-5.5 3.4/4940=94, 5.3=82...(17) HB3 PHE 106 - HA ARG 145 far 0 99 0 - 7.3-21.4 Violated in 0 structures by 0.00 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 5 assignments used, quality = 1.00: * HB3 ARG 145 + HB2 ARG 145 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 72 - HB VAL 71 far 0 45 0 - 4.1-4.2 HG LEU 72 - HB VAL 71 far 0 54 0 - 5.4-5.6 HB3 ARG 35 - HB VAL 71 far 0 35 0 - 8.1-11.4 HG LEU 39 - HB VAL 71 far 0 42 0 - 9.4-10.2 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: * HG2 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.3-3.0 2.9=100 HG3 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 - 9.0-9.6 HB2 LEU 66 - HB VAL 71 far 0 47 0 - 9.1-9.4 HG3 ARG 124 - HB VAL 71 far 0 45 0 - 9.9-11.3 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: HG2 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.3-3.0 2.9=100 * HG3 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 - 9.0-9.6 HB2 LEU 66 - HB VAL 71 far 0 47 0 - 9.1-9.4 HG3 ARG 124 - HB VAL 71 far 0 45 0 - 9.9-11.3 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 3 assignments used, quality = 1.00: * HD2 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.1-4.2 3.4=100 HD3 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.2-3.7 3.4=100 HB3 PHE 106 - HB2 ARG 145 far 0 99 0 - 8.3-23.4 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 3 assignments used, quality = 1.00: * HD3 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.2-3.7 3.4=100 HD2 ARG 145 + HB2 ARG 145 OK 100 100 100 100 2.1-4.2 3.4=100 HB3 PHE 106 - HB2 ARG 145 far 0 99 0 - 8.3-23.4 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 1 assignment used, quality = 1.00: * HA ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.3-2.7 3.0=100 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 - 8.0-16.2 HG2 ARG 140 - HB3 ARG 145 far 0 93 0 - 8.9-19.0 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 2 assignments used, quality = 1.00: HG3 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.3-3.0 2.9=100 * HG2 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.4-3.0 2.9=100 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 2 assignments used, quality = 1.00: * HG3 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.4-3.0 2.9=100 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 3 assignments used, quality = 1.00: * HD2 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.2-4.1 3.4=100 HD3 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.1-4.2 3.4=100 HB3 PHE 106 - HB3 ARG 145 far 0 99 0 - 9.2-22.8 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 3 assignments used, quality = 1.00: * HD3 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.1-4.2 3.4=100 HD2 ARG 145 + HB3 ARG 145 OK 100 100 100 100 2.2-4.1 3.4=100 HB3 PHE 106 - HB3 ARG 145 far 0 99 0 - 9.2-22.8 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 + HG3 ARG 145 OK 95 100 95 100 2.2-4.2 4.0=94, 4940/2.9=81...(19) * HA ARG 145 + HG2 ARG 145 OK 95 100 95 100 2.3-4.2 4.0=94, 4940/2.9=81...(19) HB THR 110 - HG2 ARG 109 far 0 78 0 - 5.3-7.4 HB THR 110 - HG3 ARG 109 far 0 63 0 - 5.6-7.7 Violated in 0 structures by 0.00 A. Peak 4963 from aliabs.peaks (1.67, 1.57, 27.07 ppm; 3.08 A): 3 out of 12 assignments used, quality = 1.00: * HB2 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.3-3.0 2.9=100 HG13 ILE 136 + HG3 ARG 109 OK 34 82 45 91 2.6-4.4 ~9669=20, ~9669=18...(18) HG13 ILE 136 - HG2 ARG 109 far 0 96 0 - 3.6-4.7 HG2 ARG 140 - HG3 ARG 109 far 0 72 0 - 6.5-8.9 HB2 LYS 114 - HG2 ARG 109 far 0 80 0 - 7.4-10.1 HG3 ARG 141 - HG3 ARG 145 far 0 93 0 - 7.5-18.1 HG2 ARG 140 - HG3 ARG 145 far 0 93 0 - 7.9-18.8 HG2 ARG 140 - HG2 ARG 109 far 0 87 0 - 8.2-10.4 HG3 ARG 141 - HG2 ARG 145 far 0 93 0 - 8.6-18.6 HB2 LYS 114 - HG3 ARG 109 far 0 65 0 - 8.6-11.2 HG2 ARG 140 - HG2 ARG 145 far 0 93 0 - 9.1-19.3 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 6 assignments used, quality = 1.00: HB3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.3-3.0 2.9=100 * HB3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.4-3.0 2.9=100 HB ILE 83 - HG3 ARG 109 far 0 59 0 - 4.5-7.1 HB ILE 83 - HG2 ARG 109 far 0 74 0 - 4.8-7.1 HD3 LYS 86 - HG3 ARG 109 far 0 78 0 - 7.5-11.6 HD3 LYS 86 - HG2 ARG 109 far 0 93 0 - 8.5-12.5 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 + HG3 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 2.4-3.0 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 2.4-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 96 96 100 100 2.3-2.6 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 82 82 100 100 2.3-3.0 3.0=100 HA VAL 80 - HG2 ARG 109 far 0 84 0 - 5.4-7.9 HA LEU 79 - HG2 ARG 109 far 0 67 0 - 5.5-7.4 HA VAL 80 - HG3 ARG 109 far 0 69 0 - 5.8-8.4 HA LEU 79 - HG3 ARG 109 far 0 53 0 - 6.6-8.4 HB3 PHE 106 - HG3 ARG 109 far 0 80 0 - 6.6-7.9 HA ALA 105 - HG3 ARG 109 far 0 76 0 - 6.9-7.6 HA ALA 105 - HG2 ARG 109 far 0 91 0 - 7.2-8.1 HB3 PHE 106 - HG2 ARG 109 far 0 94 0 - 7.9-8.8 HB3 PHE 106 - HG2 ARG 145 far 0 99 0 - 8.0-24.6 HB3 PHE 106 - HG3 ARG 145 far 0 99 0 - 9.2-23.6 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 2.4-3.0 3.0=100 HD2 ARG 145 + HG3 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 2.4-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 96 96 100 100 2.3-2.6 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 81 81 100 100 2.3-3.0 3.0=100 HA VAL 80 - HG2 ARG 109 far 0 86 0 - 5.4-7.9 HA LEU 79 - HG2 ARG 109 far 0 69 0 - 5.5-7.4 HA VAL 80 - HG3 ARG 109 far 0 70 0 - 5.8-8.4 HA LEU 79 - HG3 ARG 109 far 0 55 0 - 6.6-8.4 HB3 PHE 106 - HG3 ARG 109 far 0 80 0 - 6.6-7.9 HA ALA 105 - HG3 ARG 109 far 0 74 0 - 6.9-7.6 HA ALA 105 - HG2 ARG 109 far 0 90 0 - 7.2-8.1 HB3 PHE 106 - HG2 ARG 109 far 0 95 0 - 7.9-8.8 HB3 PHE 106 - HG2 ARG 145 far 0 99 0 - 8.0-24.6 HB3 PHE 106 - HG3 ARG 145 far 0 99 0 - 9.2-23.6 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 + HG3 ARG 145 OK 95 100 95 100 2.2-4.2 4.0=94, 4940/2.9=81...(19) HA ARG 145 + HG2 ARG 145 OK 95 100 95 100 2.3-4.2 4.0=94, 4940/2.9=81...(19) HB THR 110 - HG2 ARG 109 far 0 78 0 - 5.3-7.4 HB THR 110 - HG3 ARG 109 far 0 63 0 - 5.6-7.7 Violated in 0 structures by 0.00 A. Peak 4971 from aliabs.peaks (1.67, 1.57, 27.07 ppm; 3.08 A): 3 out of 12 assignments used, quality = 1.00: HB2 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.3-3.0 2.9=100 * HB2 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.3-3.0 2.9=100 HG13 ILE 136 + HG3 ARG 109 OK 34 82 45 91 2.6-4.4 ~9669=20, ~9669=18...(18) HG13 ILE 136 - HG2 ARG 109 far 0 96 0 - 3.6-4.7 HG2 ARG 140 - HG3 ARG 109 far 0 72 0 - 6.5-8.9 HB2 LYS 114 - HG2 ARG 109 far 0 80 0 - 7.4-10.1 HG3 ARG 141 - HG3 ARG 145 far 0 93 0 - 7.5-18.1 HG2 ARG 140 - HG3 ARG 145 far 0 93 0 - 7.9-18.8 HG2 ARG 140 - HG2 ARG 109 far 0 87 0 - 8.2-10.4 HG3 ARG 141 - HG2 ARG 145 far 0 93 0 - 8.6-18.6 HB2 LYS 114 - HG3 ARG 109 far 0 65 0 - 8.6-11.2 HG2 ARG 140 - HG2 ARG 145 far 0 93 0 - 9.1-19.3 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 6 assignments used, quality = 1.00: * HB3 ARG 145 + HG3 ARG 145 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 ARG 145 + HG2 ARG 145 OK 100 100 100 100 2.4-3.0 2.9=100 HB ILE 83 - HG3 ARG 109 far 0 59 0 - 4.5-7.1 HB ILE 83 - HG2 ARG 109 far 0 74 0 - 4.8-7.1 HD3 LYS 86 - HG3 ARG 109 far 0 78 0 - 7.5-11.6 HD3 LYS 86 - HG2 ARG 109 far 0 93 0 - 8.5-12.5 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 + HG3 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 2.4-3.0 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 2.4-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 96 96 100 100 2.3-2.6 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 82 82 100 100 2.3-3.0 3.0=100 HA VAL 80 - HG2 ARG 109 far 0 84 0 - 5.4-7.9 HA LEU 79 - HG2 ARG 109 far 0 67 0 - 5.5-7.4 HA VAL 80 - HG3 ARG 109 far 0 69 0 - 5.8-8.4 HA LEU 79 - HG3 ARG 109 far 0 53 0 - 6.6-8.4 HB3 PHE 106 - HG3 ARG 109 far 0 80 0 - 6.6-7.9 HA ALA 105 - HG3 ARG 109 far 0 76 0 - 6.9-7.6 HA ALA 105 - HG2 ARG 109 far 0 91 0 - 7.2-8.1 HB3 PHE 106 - HG2 ARG 109 far 0 94 0 - 7.9-8.8 HB3 PHE 106 - HG2 ARG 145 far 0 99 0 - 8.0-24.6 HB3 PHE 106 - HG3 ARG 145 far 0 99 0 - 9.2-23.6 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 2.4-3.0 3.0=100 HD2 ARG 145 + HG3 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 2.4-3.0 3.0=100 HD2 ARG 109 + HG2 ARG 109 OK 96 96 100 100 2.3-2.6 3.0=100 HD2 ARG 109 + HG3 ARG 109 OK 81 81 100 100 2.3-3.0 3.0=100 HA VAL 80 - HG2 ARG 109 far 0 86 0 - 5.4-7.9 HA LEU 79 - HG2 ARG 109 far 0 69 0 - 5.5-7.4 HA VAL 80 - HG3 ARG 109 far 0 70 0 - 5.8-8.4 HA LEU 79 - HG3 ARG 109 far 0 55 0 - 6.6-8.4 HB3 PHE 106 - HG3 ARG 109 far 0 80 0 - 6.6-7.9 HA ALA 105 - HG3 ARG 109 far 0 74 0 - 6.9-7.6 HA ALA 105 - HG2 ARG 109 far 0 90 0 - 7.2-8.1 HB3 PHE 106 - HG2 ARG 109 far 0 95 0 - 7.9-8.8 HB3 PHE 106 - HG2 ARG 145 far 0 99 0 - 8.0-24.6 HB3 PHE 106 - HG3 ARG 145 far 0 99 0 - 9.2-23.6 Violated in 0 structures by 0.00 A. Peak 4978 from aliabs.peaks (4.13, 3.12, 43.40 ppm; 5.40 A): 2 out of 3 assignments used, quality = 1.00: HA ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.2-5.5 5.3=100 * HA ARG 145 + HD2 ARG 145 OK 100 100 100 100 3.7-5.5 5.3=100 HB THR 110 - HD2 ARG 109 far 0 82 0 - 5.8-7.4 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 8 assignments used, quality = 1.00: * HB2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.1-4.2 3.4=100 HB2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.2-3.7 3.4=100 HG13 ILE 136 + HD2 ARG 109 OK 99 99 100 100 2.0-3.5 2.3/10335=52, ~9668=44...(19) HG2 ARG 140 - HD2 ARG 109 far 0 91 0 - 6.9-10.6 HG3 ARG 141 - HD2 ARG 145 far 0 93 0 - 8.1-19.0 HB2 LYS 114 - HD2 ARG 109 far 0 84 0 - 8.4-9.5 HG2 ARG 140 - HD2 ARG 145 far 0 93 0 - 9.8-20.6 HG3 ARG 141 - HD3 ARG 145 far 0 93 0 - 9.8-17.3 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 4 assignments used, quality = 1.00: * HB3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.2-4.1 3.4=100 HB3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.1-4.2 3.4=100 HB ILE 83 - HD2 ARG 109 far 0 78 0 - 5.4-6.7 HD3 LYS 86 - HD2 ARG 109 far 0 96 0 - 9.9-12.2 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: HG3 ARG 145 + HD2 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 2.4-3.0 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 2.4-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 99 99 100 100 2.3-2.6 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 94 94 100 100 2.3-3.0 3.0=100 QB ALA 135 - HD2 ARG 109 far 0 61 0 - 5.6-6.7 HB2 LEU 79 - HD2 ARG 109 far 0 58 0 - 6.5-7.5 HB3 LEU 79 - HD2 ARG 109 far 0 86 0 - 6.6-7.2 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: * HG3 ARG 145 + HD2 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 2.4-3.0 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 2.4-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 99 99 100 100 2.3-2.6 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 94 94 100 100 2.3-3.0 3.0=100 QB ALA 135 - HD2 ARG 109 far 0 61 0 - 5.6-6.7 HB2 LEU 79 - HD2 ARG 109 far 0 58 0 - 6.5-7.5 HB3 LEU 79 - HD2 ARG 109 far 0 86 0 - 6.6-7.2 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): 2 out of 3 assignments used, quality = 1.00: * HA ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.2-5.5 5.3=100 HA ARG 145 + HD2 ARG 145 OK 100 100 100 100 3.7-5.5 5.3=100 HB THR 110 - HD2 ARG 109 far 0 82 0 - 5.8-7.4 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 8 assignments used, quality = 1.00: * HB2 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.2-3.7 3.4=100 HB2 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.1-4.2 3.4=100 HG13 ILE 136 + HD2 ARG 109 OK 98 99 100 100 2.0-3.5 2.3/10335=52, ~9668=44...(19) HG2 ARG 140 - HD2 ARG 109 far 0 90 0 - 6.9-10.6 HG3 ARG 141 - HD2 ARG 145 far 0 93 0 - 8.1-19.0 HB2 LYS 114 - HD2 ARG 109 far 0 84 0 - 8.4-9.5 HG2 ARG 140 - HD2 ARG 145 far 0 93 0 - 9.8-20.6 HG3 ARG 141 - HD3 ARG 145 far 0 93 0 - 9.8-17.3 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 4 assignments used, quality = 1.00: * HB3 ARG 145 + HD3 ARG 145 OK 100 100 100 100 2.1-4.2 3.4=100 HB3 ARG 145 + HD2 ARG 145 OK 100 100 100 100 2.2-4.1 3.4=100 HB ILE 83 - HD2 ARG 109 far 0 77 0 - 5.4-6.7 HD3 LYS 86 - HD2 ARG 109 far 0 96 0 - 9.9-12.2 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 2.4-3.0 3.0=100 HG3 ARG 145 + HD2 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 2.4-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 98 98 100 100 2.3-2.6 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 93 93 100 100 2.3-3.0 3.0=100 QB ALA 135 - HD2 ARG 109 far 0 60 0 - 5.6-6.7 HB2 LEU 79 - HD2 ARG 109 far 0 57 0 - 6.5-7.5 HB3 LEU 79 - HD2 ARG 109 far 0 85 0 - 6.6-7.2 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 2.4-3.0 3.0=100 HG3 ARG 145 + HD2 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 2.4-3.0 3.0=100 HG2 ARG 109 + HD2 ARG 109 OK 98 98 100 100 2.3-2.6 3.0=100 HG3 ARG 109 + HD2 ARG 109 OK 93 93 100 100 2.3-3.0 3.0=100 QB ALA 135 - HD2 ARG 109 far 0 60 0 - 5.6-6.7 HB2 LEU 79 - HD2 ARG 109 far 0 57 0 - 6.5-7.5 HB3 LEU 79 - HD2 ARG 109 far 0 85 0 - 6.6-7.2 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 10 100 10 - 5.4-15.3 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 poor 20 100 20 - 4.5-13.2 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 69 99 100 69 2.5-3.9 5564/2.2=33, ~4676=25...(5) 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 94 97 100 97 4.5-5.4 8394/11158=53...(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 - 7.9-8.7 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 - 8.3-9.5 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 50 73 95 72 3.8-5.5 8523/8524=39...(5) 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 9 63 65 21 6.7-7.6 11221/10941=9...(3) HE21 GLN 25 - QD PHE 67 far 0 93 0 - 8.3-11.8 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 - 8.3-9.3 HE21 GLN 25 - QE PHE 67 far 0 93 0 - 9.7-13.4 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): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 88 + HD1 TRP 88 OK 100 100 100 100 3.5-3.7 3.9=100 HD3 ARG 109 - HD1 TRP 88 far 5 97 5 - 6.0-8.4 Violated in 0 structures by 0.00 A. Peak 5613 from aliabs.peaks (3.07, 7.48, 128.32 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: * HB3 TRP 88 + HD1 TRP 88 OK 100 100 100 100 2.5-2.6 3.9=100 HE2 LYS 86 + HD1 TRP 88 OK 37 98 75 51 6.4-7.6 6.3/4747=27...(3) HE3 LYS 86 - HD1 TRP 88 far 5 97 5 - 7.1-7.6 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 - 8.8-9.4 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 4 assignments used, quality = 1.00: * HA PHE 106 + QD PHE 106 OK 100 100 100 100 2.2-3.1 3.7=100 HB3 SER 103 + QD PHE 106 OK 94 99 95 100 3.3-5.5 10145/2.5=82...(16) HA3 GLY 143 - QD PHE 106 far 15 99 15 - 4.6-11.8 HA LYS 86 - QD PHE 106 far 0 99 0 - 7.8-8.8 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 2.3-2.7 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 HA ALA 105 - QD PHE 106 far 0 87 0 - 6.4-6.6 HD2 ARG 109 - QD PHE 106 far 0 97 0 - 6.4-7.4 HD2 ARG 145 - QD PHE 106 far 0 99 0 - 8.6-20.4 HD3 ARG 145 - QD PHE 106 far 0 99 0 - 8.7-20.7 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 2 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 - 8.8-9.9 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 2 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 far 0 68 0 - 7.5-8.4 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 3.9-5.1 9400/11087=99...(9) 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 2 assignments used, quality = 0.88: HG3 MET 11 + HD3 PRO 12 OK 88 97 90 100 4.5-5.6 16/51=93, 8018=90...(25) HG2 GLN 25 - HD3 PRO 12 far 0 97 0 - 9.2-16.7 Violated in 4 structures by 0.04 A. Peak 8005 from aliabs.peaks (1.94, 4.53, 53.36 ppm; 3.80 A): 1 out of 4 assignments used, quality = 0.95: HB2 LYS 61 + HA ASP 13 OK 95 96 100 100 2.1-3.7 8005=93, 1.8/8006=62...(13) HG2 PRO 12 - HA ASP 13 far 10 100 10 - 3.8-5.3 HG3 PRO 12 - HA ASP 13 far 0 78 0 - 5.4-6.8 HB3 MET 11 - HA ASP 13 far 0 85 0 - 5.4-7.2 Violated in 0 structures by 0.00 A. Peak 8006 from aliabs.peaks (2.07, 4.53, 53.36 ppm; 4.25 A increased from 4.00 A): 1 out of 3 assignments used, quality = 0.95: HB3 LYS 61 + HA ASP 13 OK 95 96 100 100 2.0-4.1 1.8/8005=88, 9855=71...(13) HB3 GLN 62 - HA ASP 13 far 0 97 0 - 6.7-8.9 HG3 PRO 98 - HA ASP 13 far 0 92 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 8007 from aliabs.peaks (1.99, 2.50, 40.83 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.97: QE MET 11 + HB2 ASP 13 OK 97 99 100 97 2.0-4.8 9763/1.8=88...(4) HB3 MET 11 - HB2 ASP 13 far 0 68 0 - 5.1-8.1 HB VAL 63 - HB2 ASP 13 far 0 92 0 - 8.9-13.5 Violated in 4 structures by 0.01 A. Peak 8008 from aliabs.peaks (1.59, 2.50, 40.83 ppm; 5.69 A increased from 4.55 A): 2 out of 2 assignments used, quality = 0.98: HD2 LYS 61 + HB2 ASP 13 OK 94 99 95 99 3.3-6.7 3.6/8007=79, 9857/3.0=42...(13) HD3 LYS 61 + HB2 ASP 13 OK 64 99 65 99 2.1-7.2 3.6/8007=79, 9857/3.0=39...(13) Violated in 0 structures by 0.00 A. Peak 8009 from aliabs.peaks (3.64, 1.82, 32.13 ppm; 4.97 A increased from 4.42 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 12 + HB2 MET 11 OK 100 100 100 100 3.2-4.8 4.8=100 Violated in 0 structures by 0.00 A. Peak 8010 from aliabs.peaks (3.59, 1.82, 32.13 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 12 + HB2 MET 11 OK 100 100 100 100 1.8-3.9 48/3.0=84, 4.8=77...(19) HA LYS 61 - HB2 MET 11 far 0 87 0 - 6.1-9.8 Violated in 0 structures by 0.00 A. Peak 8011 from aliabs.peaks (3.64, 1.96, 32.13 ppm; 5.05 A increased from 4.49 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 12 + HB3 MET 11 OK 100 100 100 100 4.4-5.0 4.8=100 HA2 GLY 31 - HB2 LYS 34 far 0 42 0 - 9.2-10.0 HA THR 92 - HB3 PRO 98 far 0 47 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 8012 from aliabs.peaks (3.59, 1.96, 32.13 ppm; 4.42 A): 1 out of 4 assignments used, quality = 0.99: HD2 PRO 12 + HB3 MET 11 OK 99 99 100 100 3.4-4.2 48/3.0=85, 4.8=79...(19) HA LYS 61 - HB3 MET 11 far 0 89 0 - 7.6-11.0 HA2 GLY 31 - HB2 LYS 34 far 0 54 0 - 9.2-10.0 HA LYS 61 - HB3 PRO 98 far 0 67 0 - 9.6-11.2 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 = 0.97: HD3 PRO 12 + HG2 MET 11 OK 92 92 100 100 3.0-4.5 1.8/8014=100...(19) HA2 GLY 94 + HG2 MET 68 OK 69 92 75 100 6.4-7.3 ~8421=85, 9061/10942=67...(10) HA THR 92 - HG2 MET 68 far 0 88 0 - 8.6-9.1 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 1.9-3.4 48/30=93, 8015/1.8=91...(19) HA LYS 61 - HG2 MET 11 far 0 87 0 - 6.5-11.0 HA2 GLY 31 - HG2 MET 68 far 0 65 0 - 8.9-9.9 HA2 GLY 31 - HB3 PRO 33 far 0 71 0 - 9.0-9.5 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 3.6-4.4 48/16=93, 8014/1.8=92...(19) HA LYS 61 - HG3 MET 11 far 0 87 0 - 6.8-11.8 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 1.9-3.5 1.8/8017=89, 49/42=71...(17) HA LYS 61 - QE MET 11 far 14 96 15 - 3.4-6.8 HA ARG 109 - QE MET 59 far 0 43 0 - 6.9-7.6 HA LYS 61 - QE MET 59 far 0 55 0 - 8.0-9.1 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 = 0.85: HD3 PRO 12 + QE MET 11 OK 85 95 90 100 3.4-4.5 1.8/8016=70, 51/42=60...(17) HA THR 92 - QE MET 59 far 3 56 5 - 4.2-6.2 HA ILE 83 - QE MET 59 far 0 43 0 - 9.5-10.5 HA2 GLY 94 - QE MET 59 far 0 61 0 - 9.6-11.6 Violated in 2 structures by 0.06 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 4.5-5.6 51/16=97, 8002=96...(25) Violated in 4 structures by 0.02 A. Peak 8019 from aliabs.peaks (4.66, 1.95, 27.30 ppm; 4.50 A increased from 3.79 A): 1 out of 3 assignments used, quality = 0.97: HA MET 11 + HG2 PRO 12 OK 97 97 100 100 4.2-4.6 51/2.3=94, 48/2.3=94...(9) HA GLN 62 - HG2 PRO 12 far 3 68 5 - 4.6-10.4 HA ASN 139 - HG13 ILE 83 far 0 25 0 - 9.4-9.9 Violated in 3 structures by 0.01 A. Peak 8021 from aliabs.peaks (1.94, 2.72, 40.83 ppm; 5.50 A): 2 out of 4 assignments used, quality = 0.97: HB2 LYS 61 + HB3 ASP 13 OK 96 96 100 100 3.0-5.7 8005/3.0=94, 8007/1.8=89...(16) HB3 MET 11 + HB3 ASP 13 OK 28 85 45 74 5.4-7.3 4.2/9763=74 HG2 PRO 12 - HB3 ASP 13 far 10 100 10 - 5.0-7.0 HG3 PRO 12 - HB3 ASP 13 far 0 78 0 - 6.5-8.1 Violated in 0 structures by 0.00 A. Peak 8025 from aliabs.peaks (1.25, 3.74, 45.39 ppm; 4.72 A): 4 out of 8 assignments used, quality = 1.00: HG13 ILE 58 + HA3 GLY 15 OK 92 94 100 98 2.0-4.6 2.1/8285=48, 3.2/8280=40...(17) HG13 ILE 58 + HA2 GLY 15 OK 84 100 85 98 2.0-6.0 ~8285=35, ~8285=35...(17) HG12 ILE 58 + HA3 GLY 15 OK 70 90 80 98 2.5-6.1 2.1/8285=48, 3.2/8280=40...(17) HG12 ILE 58 + HA2 GLY 15 OK 53 98 55 98 3.5-7.5 ~8285=35, ~8285=35...(17) HG3 LYS 61 - HA2 GLY 15 far 0 96 0 - 6.4-11.7 HG3 LYS 61 - HA3 GLY 15 far 0 87 0 - 6.7-11.3 HG2 LYS 61 - HA2 GLY 15 far 0 100 0 - 7.0-10.7 HG2 LYS 61 - HA3 GLY 15 far 0 93 0 - 7.0-11.2 Violated in 0 structures by 0.00 A. Peak 8026 from aliabs.peaks (0.55, 3.74, 45.39 ppm; 3.90 A): 4 out of 4 assignments used, quality = 0.97: QD1 ILE 58 + HA3 GLY 15 OK 82 92 95 94 2.1-4.3 8285=42, 3.1/8280=29...(15) QD1 ILE 58 + HA2 GLY 15 OK 50 99 55 92 3.0-5.4 8285/1.8=36, 8285=30...(14) QG2 ILE 58 + HA3 GLY 15 OK 46 71 75 87 1.9-4.5 8280=30, 3.1/8285=29...(13) QG2 ILE 58 + HA2 GLY 15 OK 38 81 55 86 2.0-5.7 8280/1.8=26, 3.1/8285=21...(13) Violated in 0 structures by 0.00 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 - HA3 GLY 15 far 0 73 0 - 8.2-12.1 HA ALA 60 - HA2 GLY 15 far 0 64 0 - 8.9-13.3 Violated in 20 structures by 4.56 A. Peak 8043 from aliabs.peaks (1.71, 3.78, 61.72 ppm; 6.49 A increased from 6.11 A): 2 out of 2 assignments used, quality = 0.95: HG LEU 26 + HA TYR 27 OK 85 85 100 100 6.6-6.8 8113/8046=77, ~6091=41...(17) HD2 LYS 36 + HA TYR 27 OK 68 76 90 99 4.6-7.1 3.6/10970=84...(6) Violated in 0 structures by 0.00 A. Peak 8044 from aliabs.peaks (1.05, 3.78, 61.72 ppm; 6.33 A): 1 out of 2 assignments used, quality = 0.98: HG2 ARG 35 + HA TYR 27 OK 98 98 100 100 2.4-5.4 8111/8046=90...(12) QD2 LEU 116 - HA TYR 27 far 0 95 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 8045 from aliabs.peaks (0.95, 3.78, 61.72 ppm; 4.85 A): 3 out of 7 assignments used, quality = 0.97: HG3 ARG 35 + HA TYR 27 OK 92 96 100 96 2.0-4.4 1.8/8044=86...(9) QD1 LEU 29 + HA TYR 27 OK 54 65 100 83 4.4-5.1 10544/4.9=59...(10) HB2 LEU 39 + HA TYR 27 OK 29 60 50 96 5.0-5.4 3.2/8046=83...(11) QD2 LEU 29 - HA TYR 27 far 0 63 0 - 5.4-5.6 QG2 VAL 63 - HA TYR 27 far 0 100 0 - 7.4-8.0 QG1 VAL 63 - HA TYR 27 far 0 83 0 - 8.0-8.5 QG1 VAL 53 - HA TYR 27 far 0 92 0 - 9.0-10.3 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 = 0.97: QD1 LEU 39 + HA TYR 27 OK 97 99 100 98 2.6-3.3 8116=80, 8111/8044=28...(19) Violated in 0 structures by 0.00 A. Peak 8049 from aliabs.peaks (2.93, 2.45, 36.17 ppm; 4.69 A): 0 out of 0 assignments used, quality = 0.00: 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 - 7.0-11.6 HE3 LYS 85 - HG2 GLU 75 far 0 43 0 - 7.3-11.5 HB3 PHE 67 - HG2 GLU 37 far 0 58 0 - 8.9-11.8 HB3 PHE 67 - HG2 GLU 28 far 0 92 0 - 9.0-11.1 Violated in 20 structures by 3.79 A. Peak 8051 from aliabs.peaks (3.03, 2.22, 36.17 ppm; 5.07 A): 2 out of 9 assignments used, quality = 0.85: HE2 LYS 36 + HG2 GLU 37 OK 64 68 95 99 2.8-6.1 3.0/10800=86...(12) HE3 LYS 36 + HG2 GLU 37 OK 60 67 90 99 3.0-5.5 3.0/10800=86...(12) HE3 LYS 34 - HG2 GLU 37 far 0 35 0 - 7.1-9.6 HE2 LYS 36 - HG2 GLU 28 far 0 99 0 - 7.2-13.4 HE2 LYS 34 - HG2 GLU 37 far 0 42 0 - 7.5-9.7 HE3 LYS 36 - HG2 GLU 28 far 0 99 0 - 7.5-13.6 HB2 PHE 67 - HG2 GLU 37 far 0 69 0 - 7.7-10.7 HB3 ASP 65 - HG2 GLU 28 far 0 97 0 - 7.7-13.0 HB2 PHE 67 - HG2 GLU 28 far 0 100 0 - 9.8-11.3 Violated in 1 structures by 0.00 A. Peak 8052 from aliabs.peaks (4.04, 2.23, 29.45 ppm; 5.02 A): 2 out of 3 assignments used, quality = 0.92: HA GLN 25 + HB2 GLU 28 OK 87 89 100 98 2.7-4.7 9776/1.8=87...(6) HA LYS 24 + HB2 GLU 28 OK 42 96 70 62 5.0-6.9 8053/3.0=35...(3) HA LEU 26 - HB2 GLU 28 far 0 78 0 - 6.0-7.4 Violated in 0 structures by 0.00 A. Peak 8053 from aliabs.peaks (4.04, 2.45, 36.17 ppm; 5.06 A increased from 4.50 A): 2 out of 3 assignments used, quality = 0.99: HA LYS 24 + HG3 GLU 28 OK 95 96 100 99 4.1-5.1 4.0/8054=64...(7) HA GLN 25 + HG3 GLU 28 OK 87 89 100 99 2.9-5.1 8052/3.0=75, 9776/3.0=74...(7) HA LEU 26 - HG3 GLU 28 far 0 78 0 - 6.3-7.6 Violated in 0 structures by 0.00 A. Peak 8054 from aliabs.peaks (1.43, 2.45, 36.17 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.97: HG2 LYS 24 + HG3 GLU 28 OK 97 97 100 100 2.2-3.6 10893=94, 1.8/11372=83...(9) HB2 ARG 35 - HG3 GLU 28 far 0 60 0 - 7.2-9.6 Violated in 0 structures by 0.00 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 5.2-5.5 10541=96, 3.6/6125=92...(6) HA LEU 97 - QD2 LEU 29 far 0 93 0 - 8.2-9.1 HA HIS 14 - QD2 LEU 29 far 0 57 0 - 9.6-14.5 HA MET 59 - QD2 LEU 29 far 0 85 0 - 9.7-10.4 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 1.9-2.5 8062/2.1=85, 3.0/8066=65...(21) HA ASP 30 - QD2 LEU 29 far 0 57 0 - 5.5-5.8 HA ASN 96 - QD2 LEU 29 far 0 89 0 - 7.5-8.6 HA ILE 56 - QD2 LEU 29 far 0 90 0 - 8.4-8.9 HA TYR 70 - QD2 LEU 29 far 0 95 0 - 9.9-10.5 Violated in 0 structures by 0.00 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 97 100 100 2.0-2.8 10864=78, 10851/2.1=59...(20) HA GLN 25 - QD1 LEU 29 far 0 92 0 - 5.8-6.3 HA LYS 24 - QD1 LEU 29 far 0 83 0 - 7.2-8.1 HA LYS 34 - QD1 LEU 29 far 0 100 0 - 8.7-9.4 HD2 PRO 33 - QD1 LEU 29 far 0 85 0 - 9.4-10.2 HD3 PRO 33 - QD1 LEU 29 far 0 78 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 8061 from aliabs.peaks (3.86, 0.98, 25.10 ppm; 4.88 A increased from 4.59 A): 2 out of 4 assignments used, quality = 1.00: HA MET 68 + QD1 LEU 29 OK 99 100 100 99 4.4-5.2 3.0/9779=77, 2.9/8442=69...(8) HA LEU 66 + QD1 LEU 29 OK 82 83 100 99 4.4-4.9 2.8/8070=75, 3.6/8407=57...(11) HA LYS 36 - QD1 LEU 29 far 0 100 0 - 6.1-6.8 HA LEU 72 - QD1 LEU 29 far 0 99 0 - 9.5-10.2 Violated in 0 structures by 0.00 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 2.0-2.4 8387=55, 3.0/8065=55...(22) HA ASP 30 - QD1 LEU 29 far 0 63 0 - 6.0-6.0 HA TYR 70 - QD1 LEU 29 far 0 92 0 - 8.1-8.7 HA ILE 56 - QD1 LEU 29 far 0 87 0 - 8.4-8.9 HA ASN 96 - QD1 LEU 29 far 0 92 0 - 9.1-10.0 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 4 assignments used, quality = 1.00: HB3 ASP 65 + QD1 LEU 29 OK 96 96 100 100 1.9-3.9 1.8/8065=78, 3.0/8062=59...(22) HB2 PHE 67 + QD1 LEU 29 OK 91 100 100 92 2.3-3.2 6654/8407=36, ~10536=32...(16) HE3 LYS 36 - QD1 LEU 29 far 0 99 0 - 8.5-10.9 HE2 LYS 36 - QD1 LEU 29 far 0 100 0 - 8.9-11.0 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 3.3-3.6 8381=63, 3.0/8062=53...(17) HG3 GLU 28 - QD1 LEU 29 far 0 92 0 - 6.8-8.0 Violated in 4 structures by 0.01 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 2.7-3.7 8065/2.1=73, 1.8/8068=66...(17) HG3 GLU 28 - QD2 LEU 29 far 0 60 0 - 5.5-6.9 Violated in 0 structures by 0.00 A. Peak 8068 from aliabs.peaks (3.04, 0.92, 23.00 ppm; 4.14 A): 1 out of 5 assignments used, quality = 1.00: HB3 ASP 65 + QD2 LEU 29 OK 100 100 100 100 2.0-3.9 1.8/8066=84, 3.0/8059=60...(22) HB2 PHE 67 - QD2 LEU 29 far 0 93 0 - 5.0-5.7 HB2 TYR 27 - QD2 LEU 29 far 0 83 0 - 6.1-6.3 HE3 LYS 36 - QD2 LEU 29 far 0 89 0 - 9.7-12.2 HE2 LYS 36 - QD2 LEU 29 far 0 90 0 - 9.9-12.5 Violated in 0 structures by 0.00 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 2.5-3.1 3.6/8062=94...(16) H LEU 97 - QD1 LEU 29 far 0 100 0 - 8.5-9.3 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 - 5.7-6.2 QD1 LEU 69 - QD2 LEU 29 far 0 68 0 - 6.1-6.7 QG2 THR 92 - QD2 LEU 29 far 0 100 0 - 8.4-8.9 Violated in 20 structures by 1.93 A. Peak 8075 from aliabs.peaks (1.17, 0.98, 25.10 ppm; 3.74 A increased from 3.33 A): 1 out of 8 assignments used, quality = 0.67: QD1 LEU 26 + QD1 LEU 29 OK 67 68 100 98 2.9-3.8 3.2/10843=50...(26) HG LEU 64 - QD1 LEU 29 far 0 81 0 - 5.4-6.0 QD1 LEU 69 - QD1 LEU 29 far 0 98 0 - 5.6-6.3 HG12 ILE 56 - QD1 LEU 29 far 0 90 0 - 6.6-8.8 HG13 ILE 56 - QD1 LEU 29 far 0 60 0 - 7.4-8.7 QG2 THR 92 - QD1 LEU 29 far 0 95 0 - 8.7-9.3 QG2 THR 18 - QD1 LEU 29 far 0 95 0 - 9.3-17.2 HB2 LEU 72 - QD1 LEU 29 far 0 97 0 - 9.3-10.0 Violated in 1 structures by 0.00 A. Peak 8089 from aliabs.peaks (4.07, 2.69, 42.22 ppm; 4.77 A): 3 out of 4 assignments used, quality = 0.99: HD2 PRO 33 + HB2 ASP 32 OK 85 85 100 100 2.0-3.6 4.8=98, 1.8/10989=79...(20) HA LYS 34 + HB2 ASP 32 OK 83 100 85 98 4.8-5.3 3.0/10820=60...(8) HD3 PRO 33 + HB2 ASP 32 OK 78 78 100 100 3.4-4.6 4.8=98, 425/3.0=72...(19) HA LEU 26 - HB2 ASP 32 far 0 97 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 8090 from aliabs.peaks (4.08, 2.89, 42.22 ppm; 5.92 A): 2 out of 4 assignments used, quality = 0.97: HD3 PRO 33 + HB3 ASP 32 OK 89 89 100 100 4.3-5.0 4.8=100 HD2 PRO 33 + HB3 ASP 32 OK 73 73 100 100 3.3-4.2 4.8=100 HA LYS 34 - HB3 ASP 32 poor 20 100 20 - 5.6-6.9 HA LEU 26 - HB3 ASP 32 far 0 92 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 8097 from aliabs.peaks (6.95, 4.07, 57.19 ppm; 5.77 A increased from 5.13 A): 1 out of 4 assignments used, quality = 0.78: QD PHE 23 + HA LEU 26 OK 78 85 100 91 4.6-5.6 10555/3.8=78...(5) QD PHE 38 - HA LYS 34 far 0 63 0 - 6.4-6.9 QD PHE 38 - HA LEU 26 far 0 47 0 - 7.2-7.6 QD TYR 112 - HA LEU 132 far 0 55 0 - 8.6-8.8 Violated in 0 structures by 0.00 A. Peak 8098 from aliabs.peaks (6.96, 1.96, 31.69 ppm; 5.84 A increased from 4.92 A): 2 out of 2 assignments used, quality = 0.59: HD2 HIS 10 + HB3 MET 11 OK 42 71 90 65 2.0-6.5 10966/1.8=60, 4.0/501=8 QD PHE 38 + HB2 LYS 34 OK 30 83 100 37 5.5-6.1 ~807=17, ~798=17, 9777/3269=7 Violated in 0 structures by 0.00 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 - 6.9-7.8 QD PHE 38 - HD2 LYS 34 far 0 100 0 - 8.2-9.2 Violated in 20 structures by 2.62 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 3.7-4.4 8111/3.9=77...(26) 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 2.4-3.9 4789=70, 9805/3.8=46...(18) Violated in 0 structures by 0.00 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 3.0-3.4 9811=69, 4.3/6253=54...(21) 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 2.0-3.5 9810/1.8=99, ~8108=90...(8) QD TYR 70 + HB3 PHE 38 OK 64 90 100 71 5.1-7.1 ~5557=32, ~11543=25...(5) 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 2.0-3.4 10912=48, 2.9/10977=38...(29) QD2 LEU 116 - QD1 LEU 39 far 0 81 0 - 5.8-6.1 QG2 VAL 53 - QD1 LEU 39 far 0 65 0 - 6.2-7.3 HB2 LEU 116 - QD1 LEU 39 far 0 100 0 - 9.7-10.1 Violated in 0 structures by 0.00 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 1.7-2.9 10578=100, 2.1/10574=84...(26) HG12 ILE 56 - QD1 LEU 39 far 0 98 0 - 6.0-8.2 HG13 ILE 56 - QD1 LEU 39 far 0 100 0 - 6.6-7.5 QD1 LEU 69 - QD1 LEU 39 far 0 90 0 - 8.1-8.6 QG2 THR 18 - QD1 LEU 39 far 0 96 0 - 8.7-17.1 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 3.7-4.3 10915=91, 2.1/10574=77...(24) HB2 MET 68 - QD1 LEU 39 far 0 90 0 - 8.3-8.9 HB2 LEU 95 - QD1 LEU 39 far 0 78 0 - 8.4-8.9 HB VAL 71 - QD1 LEU 39 far 0 78 0 - 8.9-9.5 HB3 LEU 95 - QD1 LEU 39 far 0 92 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 8114 from aliabs.peaks (2.07, 0.03, 26.33 ppm; 5.02 A): 3 out of 5 assignments used, quality = 1.00: HA ARG 35 + QD1 LEU 39 OK 100 100 100 100 3.7-4.4 8100=75, 3.9/8111=70...(26) HB2 LEU 26 + QD1 LEU 39 OK 99 99 100 100 2.8-3.4 3.0/8113=79...(24) HB3 LYS 36 + QD1 LEU 39 OK 56 63 90 99 4.8-5.4 3.0/8104=77...(19) HB3 GLN 25 - QD1 LEU 39 far 0 65 0 - 6.2-7.5 HG2 PRO 33 - QD1 LEU 39 far 0 68 0 - 9.9-10.3 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 5 assignments used, quality = 0.99: HB2 PHE 67 + QD1 LEU 39 OK 97 97 100 100 3.0-3.6 ~8118=58, 8118/2.1=52...(24) HB2 TYR 27 + QD1 LEU 39 OK 64 73 90 97 4.4-5.3 3.0/8046=81...(11) HB3 ASP 65 - QD1 LEU 39 far 0 100 0 - 5.4-7.4 HE2 LYS 36 - QD1 LEU 39 far 0 96 0 - 6.4-8.5 HE3 LYS 36 - QD1 LEU 39 far 0 95 0 - 6.5-8.4 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 2.6-3.3 8046=92, 8044/8111=41...(19) Violated in 0 structures by 0.00 A. Peak 8117 from aliabs.peaks (3.84, 0.70, 22.14 ppm; 6.08 A): 2 out of 6 assignments used, quality = 1.00: HA LEU 66 + QD2 LEU 39 OK 100 100 100 100 4.5-4.8 3.0/11496=98...(17) HA LYS 36 + QD2 LEU 39 OK 76 76 100 100 5.1-5.4 9790/2.1=90...(16) HA MET 68 - QD2 LEU 39 far 0 76 0 - 6.6-7.0 HA LEU 72 - QD2 LEU 87 far 0 37 0 - 7.3-8.2 HB2 SER 127 - QD2 LEU 87 far 0 70 0 - 9.3-11.5 HD2 PRO 118 - QD2 LEU 39 far 0 87 0 - 9.4-10.0 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 5 assignments used, quality = 1.00: HB2 PHE 67 + QD2 LEU 39 OK 99 99 100 100 2.2-2.7 1.8/8118=95...(18) HB3 ASP 65 + QD2 LEU 39 OK 21 98 25 85 5.5-6.9 4.6/6642=33, 3.0/8388=32...(9) HB2 TYR 27 - QD2 LEU 39 far 0 63 0 - 6.9-7.8 HE3 LYS 36 - QD2 LEU 39 far 0 98 0 - 8.5-10.2 HE2 LYS 36 - QD2 LEU 39 far 0 99 0 - 8.6-10.2 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 8 assignments used, quality = 1.00: HB3 PHE 43 + QD2 LEU 39 OK 94 97 100 98 6.3-6.7 5.8/8130=78, 4.5/8131=45...(6) HB3 ASP 40 + QD2 LEU 39 OK 85 85 100 100 6.6-6.8 3.3/10755=97, ~6279=75...(13) HB3 TYR 70 + QD2 LEU 39 OK 84 99 100 85 5.6-6.4 1932/8128=49, 8119=24...(6) HB2 ASN 84 + QD2 LEU 87 OK 63 68 100 92 5.5-6.7 4.7/8906=67...(6) HE2 LYS 76 + QD2 LEU 87 OK 50 50 100 100 3.0-5.1 ~8665=94, ~8665=93...(21) HE3 LYS 76 + QD2 LEU 87 OK 40 40 100 100 1.9-5.3 ~8665=94, ~8665=93...(23) HB3 MET 46 - QD2 LEU 39 far 0 97 0 - 8.5-9.7 HB3 GLU 120 - QD2 LEU 39 far 0 98 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 8120 from aliabs.peaks (2.04, 0.70, 22.14 ppm; 6.80 A): 1 out of 6 assignments used, quality = 0.55: HB2 GLU 90 + QD2 LEU 87 OK 55 55 100 100 3.7-4.4 ~8893=82, ~10973=76...(23) HB2 GLU 37 - QD2 LEU 39 far 0 97 0 - 7.3-8.5 HB3 GLU 37 - QD2 LEU 39 far 0 96 0 - 7.8-8.3 HB3 LYS 34 - QD2 LEU 39 far 0 100 0 - 8.1-8.7 QE MET 59 - QD2 LEU 87 far 0 38 0 - 8.4-11.5 QE MET 59 - QD2 LEU 39 far 0 63 0 - 9.7-11.0 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 = 0.82: QD2 LEU 26 + QD2 LEU 39 OK 73 73 100 100 3.0-3.5 8121=97, 11233/6652=38...(31) QD2 LEU 116 + QD2 LEU 39 OK 31 65 70 67 3.7-3.9 9392/8122=24...(10) HG2 ARG 35 - QD2 LEU 39 far 0 100 0 - 3.9-5.3 HG13 ILE 91 - QD2 LEU 87 far 0 72 0 - 4.0-6.1 HB2 LEU 116 - QD2 LEU 39 far 0 99 0 - 7.3-7.7 Violated in 0 structures by 0.00 A. Peak 8126 from aliabs.peaks (6.96, 0.03, 26.33 ppm; 5.55 A): 2 out of 3 assignments used, quality = 0.97: QD PHE 38 + QD1 LEU 39 OK 92 92 100 100 3.6-3.9 10757/2.1=89, ~8129=82...(16) QE PHE 43 + QD1 LEU 39 OK 68 68 100 100 2.9-3.4 ~8130=74, 4745/2.1=64...(20) QD PHE 23 - QD1 LEU 39 far 14 90 15 - 5.6-6.7 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 5.4-5.7 3.6/6268=100...(18) HA PHE 43 + QD2 LEU 39 OK 81 83 100 98 6.0-6.4 6.2/8130=73...(7) HA PHE 67 + QD2 LEU 39 OK 71 71 100 100 2.8-3.6 2.8/6652=100...(21) HA TRP 88 + QD2 LEU 87 OK 69 69 100 100 3.1-6.1 3.0/7014=87, ~7012=80...(14) HA LYS 76 + QD2 LEU 87 OK 50 50 100 100 4.9-5.2 ~10772=92, ~11145=91...(20) HA LEU 64 - QD2 LEU 39 far 0 100 0 - 8.0-8.5 HB2 SER 44 - QD2 LEU 39 far 0 87 0 - 8.3-9.1 HB3 SER 44 - QD2 LEU 39 far 0 85 0 - 8.5-10.2 HA GLU 120 - QD2 LEU 39 far 0 93 0 - 9.4-10.4 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 3.9-4.2 2.2/8129=92...(10) QE TYR 119 - QD2 LEU 39 far 0 85 0 - 6.2-7.3 Violated in 0 structures by 0.00 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 2.0-2.8 8130=100, 10883/8121=83...(12) 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 2.0-2.5 2.2/8129=82, 8126/2.1=60...(20) QE PHE 43 + QD2 LEU 39 OK 96 98 100 98 2.7-3.4 2.2/8130=68, 8131=43...(15) HE21 GLN 25 - QD2 LEU 39 far 0 76 0 - 8.0-11.0 Violated in 0 structures by 0.00 A. Peak 8132 from aliabs.peaks (7.31, 0.70, 22.14 ppm; 5.15 A): 1 out of 4 assignments used, quality = 1.00: H PHE 67 + QD2 LEU 39 OK 100 100 100 100 2.3-2.8 6652=100, 2.8/8128=82...(19) QD TYR 115 - QD2 LEU 39 far 0 100 0 - 5.5-7.0 H GLU 81 - QD2 LEU 87 far 0 52 0 - 6.0-8.1 H ASP 30 - QD2 LEU 39 far 0 100 0 - 6.9-7.6 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 2 assignments used, quality = 0.78: QE TYR 115 + HE3 LYS 114 OK 78 78 100 100 1.8-4.4 8140/1.8=87...(15) QD TYR 117 - HE3 LYS 114 far 0 92 0 - 7.1-9.2 Violated in 0 structures by 0.00 A. Peak 8140 from aliabs.peaks (7.16, 2.76, 41.80 ppm; 4.47 A): 1 out of 3 assignments used, quality = 0.78: QE TYR 115 + HE2 LYS 114 OK 78 78 100 100 1.9-3.9 8139/1.8=75...(19) QD TYR 117 - HE2 LYS 114 far 0 92 0 - 8.4-9.5 QD PHE 106 - HE2 LYS 114 far 0 65 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 8143 from aliabs.peaks (1.02, 0.55, 22.76 ppm; 3.15 A): 1 out of 4 assignments used, quality = 0.97: QD2 LEU 116 + QD1 LEU 42 OK 97 97 100 100 1.8-2.2 8143=94, 9392/2.1=61...(30) QG2 VAL 53 - QD1 LEU 42 far 0 100 0 - 3.5-4.5 QD1 LEU 116 - QD1 LEU 42 far 0 87 0 - 4.1-4.5 QD2 LEU 69 - QD1 LEU 42 far 0 100 0 - 6.7-7.0 Violated in 0 structures by 0.00 A. Peak 8145 from aliabs.peaks (1.41, 0.55, 22.76 ppm; 5.31 A): 1 out of 3 assignments used, quality = 0.96: HG LEU 116 + QD1 LEU 42 OK 96 96 100 100 3.7-4.3 2.1/8143=100, 11029=90...(21) HG2 ARG 49 - QD1 LEU 42 far 0 85 0 - 6.4-7.5 HG2 LYS 48 - QD1 LEU 42 far 0 65 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 8147 from aliabs.peaks (2.40, 0.55, 22.76 ppm; 4.21 A increased from 3.97 A): 2 out of 5 assignments used, quality = 0.94: QE MET 46 + QD1 LEU 42 OK 85 85 100 100 3.9-4.1 10701=76, 3.3/8151=58...(16) HG2 MET 46 + QD1 LEU 42 OK 60 100 60 99 3.4-5.1 1.8/8151=77...(14) HB3 PRO 118 - QD1 LEU 42 far 0 96 0 - 6.5-7.0 HG3 GLN 47 - QD1 LEU 42 far 0 78 0 - 8.4-9.6 HG2 GLN 47 - QD1 LEU 42 far 0 78 0 - 8.8-10.0 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 5 assignments used, quality = 0.90: HB3 TYR 119 + QD1 LEU 42 OK 90 90 100 100 2.3-2.7 1.8/8149=73, 2.7/8160=70...(17) HB3 ASP 41 - QD1 LEU 42 far 0 100 0 - 5.4-6.0 HB2 ASP 41 - QD1 LEU 42 far 0 71 0 - 5.7-7.1 HB2 ASP 40 - QD1 LEU 42 far 0 60 0 - 8.6-8.8 HE3 LYS 114 - QD1 LEU 42 far 0 78 0 - 8.9-9.6 Violated in 0 structures by 0.00 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 2.7-3.2 1.8/8148=80, 2.7/8160=73...(19) Violated in 0 structures by 0.00 A. Peak 8150 from aliabs.peaks (3.11, 0.55, 22.76 ppm; 4.78 A increased from 4.25 A): 1 out of 2 assignments used, quality = 1.00: HA TYR 119 + QD1 LEU 42 OK 100 100 100 100 4.4-4.7 9421=100, 3.0/8148=78...(16) HD3 ARG 49 - QD1 LEU 42 far 0 63 0 - 5.6-6.8 Violated in 0 structures by 0.00 A. Peak 8151 from aliabs.peaks (3.21, 0.55, 22.76 ppm; 4.19 A): 1 out of 4 assignments used, quality = 0.99: HG3 MET 46 + QD1 LEU 42 OK 99 100 100 99 2.7-4.0 8151=62, 3.3/10701=58...(14) HA LEU 39 - QD1 LEU 42 far 0 92 0 - 4.6-4.8 HB3 TYR 117 - QD1 LEU 42 far 0 100 0 - 6.6-7.0 HD3 ARG 55 - QD1 LEU 42 far 0 87 0 - 9.7-14.9 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 1 assignment used, quality = 0.93: HB2 TYR 70 + QD2 LEU 42 OK 93 93 100 99 4.7-5.9 9376/9392=85...(8) 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 3 assignments used, quality = 0.00: HB3 LYS 114 - QD2 LEU 42 far 0 87 0 - 8.1-8.7 HB3 LYS 123 - QD2 LEU 42 far 0 92 0 - 8.5-9.8 HG2 LYS 48 - QD2 LEU 42 far 0 99 0 - 10.0-12.0 Violated in 20 structures by 2.71 A. Peak 8155 from aliabs.peaks (1.02, 0.35, 25.42 ppm; 3.43 A): 3 out of 4 assignments used, quality = 1.00: QD2 LEU 116 + QD2 LEU 42 OK 94 95 100 100 1.8-1.9 9392=91, 8143/2.1=73...(22) QD1 LEU 116 + QD2 LEU 42 OK 87 92 95 100 3.5-3.8 2.1/9392=73, 8155=45...(25) QG2 VAL 53 + QD2 LEU 42 OK 58 99 75 78 2.7-3.9 9862/8405=45...(7) QD2 LEU 69 - QD2 LEU 42 far 0 100 0 - 5.8-6.1 Violated in 0 structures by 0.00 A. Peak 8156 from aliabs.peaks (0.65, 0.35, 25.42 ppm; 4.57 A increased from 3.65 A): 1 out of 5 assignments used, quality = 0.81: HB3 LEU 116 + QD2 LEU 42 OK 81 81 100 100 4.3-4.6 3.2/9392=85, 3.1/9394=59...(15) QD1 ILE 56 - QD2 LEU 42 far 0 100 0 - 5.3-6.7 QD2 LEU 64 - QD2 LEU 42 far 0 100 0 - 6.4-6.8 QD2 LEU 79 - QD2 LEU 42 far 0 92 0 - 8.0-8.4 QD1 LEU 126 - QD2 LEU 42 far 0 100 0 - 8.6-9.8 Violated in 3 structures by 0.00 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 3.7-4.6 8157=100, 2.8/6329=78...(22) HA GLU 120 - QD1 LEU 42 far 0 73 0 - 5.5-6.3 HA PHE 38 - QD1 LEU 42 far 0 85 0 - 5.7-6.4 HA PHE 67 - QD1 LEU 42 far 0 92 0 - 5.9-6.6 HB2 SER 44 - QD1 LEU 42 far 0 63 0 - 6.7-7.1 HB3 SER 44 - QD1 LEU 42 far 0 60 0 - 7.1-8.2 HA CYS 121 - QD1 LEU 42 far 0 95 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 8158 from aliabs.peaks (4.75, 0.55, 22.76 ppm; 6.64 A increased from 5.91 A): 1 out of 2 assignments used, quality = 0.92: HA TYR 117 + QD1 LEU 42 OK 92 100 100 92 6.2-6.5 8158=46, 10722/10738=38...(8) HA THR 51 - QD1 LEU 42 far 0 60 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 8159 from aliabs.peaks (6.26, 0.55, 22.76 ppm; 3.81 A): 2 out of 2 assignments used, quality = 0.92: QE TYR 119 + QD1 LEU 42 OK 80 81 100 99 3.6-4.1 2.2/8160=69, 8164/947=40...(11) HZ PHE 38 + QD1 LEU 42 OK 60 63 100 95 3.3-4.0 8162/2.1=60...(10) Violated in 0 structures by 0.00 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 2.4-3.1 8160=84, 2.7/8148=55...(17) 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 3 assignments used, quality = 1.00: QD PHE 45 + QD1 LEU 42 OK 100 100 100 100 2.2-3.4 8161=100, 2.2/10738=62...(15) H GLU 37 - QD1 LEU 42 far 0 100 0 - 9.5-9.9 QD TYR 27 - QD1 LEU 42 far 0 63 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 8162 from aliabs.peaks (6.26, 0.35, 25.42 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.63: HZ PHE 38 + QD2 LEU 42 OK 63 63 100 100 2.4-3.0 8162=96, 9400/9392=71...(10) QE TYR 119 - QD2 LEU 42 far 0 81 0 - 4.6-5.6 Violated in 0 structures by 0.00 A. Peak 8163 from aliabs.peaks (7.00, 0.35, 25.42 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.98: QE PHE 43 + QD2 LEU 42 OK 93 93 100 100 1.9-3.1 8163=97, 6.2/6330=71...(12) QD PHE 38 + QD2 LEU 42 OK 71 71 100 100 3.5-4.0 3.8/8162=97, 2.2/4767=92...(7) HZ PHE 45 - QD2 LEU 42 far 0 99 0 - 7.6-9.0 HZ PHE 67 - QD2 LEU 42 far 0 93 0 - 8.1-9.6 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 = 0.77: QE TYR 119 + HA LEU 42 OK 77 81 100 96 3.4-4.1 2.2/8165=74, 8159/947=44...(5) HZ PHE 38 - HA LEU 42 far 0 63 0 - 5.9-6.8 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 = 0.95: QD TYR 119 + HA LEU 42 OK 90 90 100 100 3.3-4.2 2.2/8164=100...(9) QE PHE 38 + HA LEU 42 OK 51 71 100 72 5.4-6.0 10600/3.8=51...(4) Violated in 0 structures by 0.00 A. Peak 8167 from aliabs.peaks (1.68, 4.16, 62.77 ppm; 5.97 A increased from 5.30 A): 4 out of 4 assignments used, quality = 0.97: HD3 LYS 48 + HB2 SER 44 OK 76 96 90 88 4.7-6.9 ~10982=33, ~11509=23...(8) HD3 LYS 48 + HB3 SER 44 OK 74 96 85 90 4.4-7.1 3.0/10982=41...(9) HD2 LYS 48 + HB3 SER 44 OK 46 85 60 90 3.6-8.3 3.0/10982=41, ~10461=37...(9) HD2 LYS 48 + HB2 SER 44 OK 27 85 35 89 4.6-7.4 ~10461=37, ~10982=33...(8) Violated in 0 structures by 0.00 A. Peak 8168 from aliabs.peaks (2.33, 4.16, 62.77 ppm; 4.71 A): 2 out of 6 assignments used, quality = 1.00: HB3 GLN 47 + HB3 SER 44 OK 99 100 100 100 4.1-4.8 1109/3.0=61, ~1099=46...(15) HB3 GLN 47 + HB2 SER 44 OK 50 100 50 99 4.8-5.6 1109/3.0=61, ~1099=46...(15) HB2 GLN 47 - HB3 SER 44 far 0 65 0 - 5.5-6.3 HB2 GLN 47 - HB2 SER 44 far 0 65 0 - 6.2-7.2 HE2 LYS 123 - HB2 SER 44 far 0 85 0 - 9.2-11.6 HE2 LYS 123 - HB3 SER 44 far 0 85 0 - 9.8-12.4 Violated in 0 structures by 0.00 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 2.1-3.6 8236/10699=61...(18) H PHE 67 - QE MET 46 far 0 100 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 8171 from aliabs.peaks (7.17, 2.42, 18.74 ppm; 4.47 A increased from 3.97 A): 1 out of 2 assignments used, quality = 0.98: QE TYR 115 + QE MET 46 OK 98 98 100 100 3.8-4.5 2.2/8170=88...(13) QD TYR 117 - QE MET 46 far 0 63 0 - 6.3-6.8 Violated in 3 structures by 0.00 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 1.9-3.1 10457=81, 2.3/10674=80...(14) HA VAL 53 - HA GLN 47 far 0 73 0 - 6.2-7.3 HD3 PRO 118 - HA GLN 47 far 0 92 0 - 9.7-11.4 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 - 7.7-9.5 HB2 SER 138 - HG3 GLN 133 far 0 73 0 - 9.3-11.0 HB3 SER 138 - HG2 GLN 133 far 0 76 0 - 9.4-10.1 Violated in 20 structures by 2.03 A. Peak 8178 from aliabs.peaks (4.46, 2.42, 33.14 ppm; 4.53 A increased from 3.81 A): 2 out of 6 assignments used, quality = 1.00: HA SER 44 + HG3 GLN 47 OK 100 100 100 100 3.3-4.4 1099/3.0=61...(14) HA SER 44 + HG2 GLN 47 OK 85 100 85 100 3.0-5.0 1099/3.0=61, 1109/3.0=57...(13) HA ASP 137 - HG3 GLN 133 far 0 96 0 - 5.0-6.3 HA ASP 137 - HG2 GLN 133 far 0 97 0 - 6.5-7.2 HA ASP 41 - HG3 GLN 47 far 0 99 0 - 8.2-9.5 HA ASP 41 - HG2 GLN 47 far 0 99 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 8179 from aliabs.peaks (4.58, 2.42, 33.14 ppm; 4.01 A): 0 out of 2 assignments used, quality = 0.00: HA ASN 130 - HG2 GLN 133 far 0 93 0 - 5.6-5.9 HA ASN 130 - HG3 GLN 133 far 0 92 0 - 6.5-6.7 Violated in 20 structures by 1.33 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 - 8.4-10.1 QG1 VAL 53 - HG3 GLN 47 far 0 100 0 - 8.8-10.0 Violated in 20 structures by 3.34 A. Peak 8193 from aliabs.peaks (3.90, 2.08, 44.13 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.93: HA MET 46 + HD2 ARG 49 OK 93 93 100 100 2.6-4.6 8194/1.8=84...(10) Violated in 0 structures by 0.00 A. Peak 8194 from aliabs.peaks (3.91, 3.08, 44.13 ppm; 4.10 A): 1 out of 1 assignment used, quality = 0.99: HA MET 46 + HD3 ARG 49 OK 99 100 100 99 2.0-3.8 8193/1.8=61...(12) Violated in 0 structures by 0.00 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 1.8-2.9 8193/3.0=62, 11506=59...(13) HA MET 68 - HG LEU 116 far 0 62 0 - 9.4-9.8 HA MET 46 - HG LEU 116 far 0 67 0 - 9.6-10.5 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 3.6-4.9 11506/3.0=87...(10) Violated in 0 structures by 0.00 A. Peak 8198 from aliabs.peaks (3.94, 4.27, 55.41 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.68: HA LYS 48 + HA ARG 49 OK 68 68 100 100 4.6-4.8 4.8=100 HA MET 46 - HA ARG 49 far 3 63 5 - 4.9-5.7 Violated in 0 structures by 0.00 A. Peak 8209 from aliabs.peaks (4.07, 4.36, 69.71 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.44: HD3 PRO 118 + HB THR 51 OK 44 90 50 97 6.3-7.8 ~10985=54, ~10461=49...(8) HA VAL 53 - HB THR 51 far 0 99 0 - 7.4-7.9 Violated in 11 structures by 0.37 A. Peak 8210 from aliabs.peaks (3.53, 4.36, 69.71 ppm; 5.14 A increased from 4.57 A): 1 out of 1 assignment used, quality = 0.96: HD3 PRO 52 + HB THR 51 OK 96 96 100 100 5.0-5.0 4.8=100 Violated in 0 structures by 0.00 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 4.5-4.6 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 3 assignments used, quality = 0.99: HA3 GLY 50 + QG2 THR 51 OK 97 97 100 100 4.2-4.9 3.6/6489=82, 2.9/8192=73...(8) HA GLN 47 + QG2 THR 51 OK 53 68 100 77 3.6-4.6 10642/10460=32...(6) HD2 PRO 118 + QG2 THR 51 OK 37 76 60 82 4.3-5.3 3.0/10461=34, ~8209=31...(8) Violated in 0 structures by 0.00 A. Peak 8214 from aliabs.peaks (3.53, 0.97, 18.95 ppm; 4.53 A increased from 3.81 A): 1 out of 2 assignments used, quality = 0.93: HD3 PRO 52 + QG2 THR 51 OK 93 93 100 100 4.2-4.4 4.6=97, 8205/6489=69...(13) HB2 PHE 45 - QG2 THR 51 far 0 100 0 - 6.4-7.1 Violated in 0 structures by 0.00 A. Peak 8215 from aliabs.peaks (3.25, 0.97, 18.95 ppm; 4.82 A increased from 4.29 A): 1 out of 1 assignment used, quality = 0.81: HD2 PRO 52 + QG2 THR 51 OK 81 81 100 100 4.5-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 8216 from aliabs.peaks (3.08, 0.97, 18.95 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: HD3 ARG 49 + QG2 THR 51 OK 100 100 100 100 2.1-4.0 10661=92, 3.0/8226=69...(16) HA TYR 119 - QG2 THR 51 far 0 76 0 - 7.1-8.1 Violated in 0 structures by 0.00 A. Peak 8223 from aliabs.peaks (2.40, 4.36, 69.71 ppm; 4.65 A increased from 4.37 A): 1 out of 5 assignments used, quality = 0.88: QE MET 46 + HB THR 51 OK 88 89 100 99 4.1-4.5 10487=83, 10700/2.1=78...(9) HG2 MET 46 - HB THR 51 far 0 100 0 - 5.8-7.8 HB3 PRO 118 - HB THR 51 far 0 97 0 - 6.6-8.7 HG2 GLN 47 - HB THR 51 far 0 83 0 - 8.4-10.5 HG3 GLN 47 - HB THR 51 far 0 83 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 8224 from aliabs.peaks (1.16, 0.97, 18.95 ppm; 4.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 8225 from aliabs.peaks (1.37, 0.97, 18.95 ppm; 3.73 A): 2 out of 2 assignments used, quality = 0.96: HB3 ARG 49 + QG2 THR 51 OK 88 100 90 98 3.4-4.2 3.0/8226=47...(11) HG2 ARG 49 + QG2 THR 51 OK 65 65 100 99 1.7-2.8 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 2.7-4.1 3.0/8216=62, 1.8/8225=54...(11) HG3 LYS 48 - QG2 THR 51 far 0 98 0 - 5.7-8.2 HB2 LYS 114 - QG2 THR 51 far 0 65 0 - 6.8-7.8 Violated in 0 structures by 0.00 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 2.0-3.6 3.0/8226=80...(12) HG LEU 66 - QG2 THR 51 far 0 99 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 8228 from aliabs.peaks (1.99, 0.97, 18.95 ppm; 6.09 A increased from 4.87 A): 1 out of 3 assignments used, quality = 0.99: HG3 PRO 52 + QG2 THR 51 OK 99 99 100 100 5.9-6.1 2.3/8214=99...(6) HG3 GLU 122 - QG2 THR 51 far 0 81 0 - 8.3-10.9 QE MET 113 - QG2 THR 51 far 0 96 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 8229 from aliabs.peaks (2.40, 0.97, 18.95 ppm; 3.95 A): 2 out of 5 assignments used, quality = 0.95: QE MET 46 + QG2 THR 51 OK 87 89 100 98 2.2-2.9 10700=64, 8223/2.1=57...(13) HG2 MET 46 + QG2 THR 51 OK 62 100 65 96 3.1-4.9 3.3/10700=47...(12) HB3 PRO 118 - QG2 THR 51 far 5 97 5 - 4.2-5.8 HG2 GLN 47 - QG2 THR 51 far 0 83 0 - 6.1-7.9 HG3 GLN 47 - QG2 THR 51 far 0 83 0 - 6.3-7.0 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 4.6-5.0 1.8/9831=95, 8206/3.6=77...(12) 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: HA GLN 47 + HD2 PRO 52 OK 96 97 100 100 3.9-4.5 10673=75, 10674/3.0=71...(10) HA3 GLY 50 + HD2 PRO 52 OK 94 100 95 99 4.0-5.6 3.6/8206=66, ~9831=52...(9) Violated in 0 structures by 0.00 A. Peak 8232 from aliabs.peaks (0.96, 3.27, 50.40 ppm; 4.75 A increased from 4.22 A): 1 out of 2 assignments used, quality = 0.98: QG2 THR 51 + HD2 PRO 52 OK 98 98 100 100 4.5-4.6 4.6=100 QG1 VAL 53 - HD2 PRO 52 far 0 73 0 - 7.3-7.5 Violated in 0 structures by 0.00 A. Peak 8233 from aliabs.peaks (0.96, 3.54, 50.40 ppm; 4.36 A increased from 4.10 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 51 + HD3 PRO 52 OK 100 100 100 100 4.2-4.4 8214=95, 6489/8205=68...(13) QG1 VAL 53 - HD3 PRO 52 far 0 63 0 - 7.9-8.0 Violated in 1 structures by 0.00 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 4.5-4.6 4.8=88, 4.0/8206=62...(12) Violated in 0 structures by 0.00 A. Peak 8235 from aliabs.peaks (4.34, 3.54, 50.40 ppm; 5.11 A increased from 4.54 A): 1 out of 1 assignment used, quality = 0.89: HB THR 51 + HD3 PRO 52 OK 89 89 100 100 5.0-5.0 4.8=100 Violated in 0 structures by 0.00 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 1.8-2.6 2.2/9808=75, 9834/2.1=66...(23) QE PHE 106 - QG2 THR 110 lone 2 48 50 8 3.8-4.8 4833=8 QD TYR 115 - QG2 THR 110 far 0 73 0 - 5.7-6.5 H PHE 67 - QG2 VAL 53 far 0 100 0 - 7.4-8.4 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 4 assignments used, quality = 0.54: QD PHE 23 + QG1 VAL 63 OK 54 57 100 95 2.2-3.4 2.2/10635=80...(9) QD PHE 23 - QG1 VAL 53 far 0 100 0 - 5.1-7.1 QD PHE 38 - QG1 VAL 53 far 0 63 0 - 7.4-8.6 QD TYR 112 - QG1 VAL 53 far 0 87 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 8240 from aliabs.peaks (3.19, 1.03, 20.95 ppm; 4.93 A): 1 out of 10 assignments used, quality = 0.68: HG3 MET 46 + QG2 VAL 53 OK 68 68 100 100 3.4-4.0 3.3/10699=93...(25) HD3 ARG 55 - QG2 VAL 53 far 5 99 5 - 4.9-10.5 HA LEU 39 - QG2 VAL 53 far 0 97 0 - 5.4-6.6 HD2 ARG 55 - QG2 VAL 53 far 0 95 0 - 5.8-10.2 HD3 ARG 140 - QG2 THR 110 far 0 39 0 - 6.2-10.7 HD2 ARG 140 - QG2 THR 110 far 0 39 0 - 6.4-10.7 HB3 TYR 117 - QG2 THR 110 far 0 41 0 - 7.2-7.6 HB3 TYR 117 - QG2 VAL 53 far 0 65 0 - 7.9-8.6 HD2 ARG 55 - QG2 THR 110 far 0 64 0 - 8.2-13.7 HD3 ARG 55 - QG2 THR 110 far 0 70 0 - 8.6-13.5 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 6 assignments used, quality = 0.92: HB3 PHE 43 + QG2 VAL 53 OK 73 73 100 99 2.3-4.3 2.7/10633=78...(14) HB3 MET 46 + QG2 VAL 53 OK 70 100 70 100 3.8-4.7 1085/10699=76, 10497=65...(20) HB2 ASN 54 - QG2 VAL 53 far 0 76 0 - 6.1-7.1 HG3 MET 113 - QG2 THR 110 far 0 41 0 - 6.1-6.5 HB3 TYR 70 - QG2 VAL 53 far 0 99 0 - 8.0-9.1 HB3 GLU 120 - QG2 VAL 53 far 0 100 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 8245 from aliabs.peaks (2.40, 1.03, 20.95 ppm; 3.28 A): 2 out of 9 assignments used, quality = 1.00: HG2 MET 46 + QG2 VAL 53 OK 98 100 100 98 2.3-3.1 3.3/10699=52, 10707=37...(25) QE MET 46 + QG2 VAL 53 OK 88 89 100 100 1.8-2.0 10699=83, 10493/2.1=38...(24) HG2 GLN 47 - QG2 VAL 53 far 0 83 0 - 7.0-8.7 HG3 GLN 47 - QG2 VAL 53 far 0 83 0 - 7.2-8.7 QE MET 46 - QG2 THR 110 far 0 59 0 - 7.9-8.6 HB3 PRO 118 - QG2 VAL 53 far 0 97 0 - 8.7-9.3 HG2 MET 59 - QG2 THR 110 far 0 71 0 - 8.7-11.6 HG3 GLN 133 - QG2 THR 110 far 0 62 0 - 8.8-10.8 HG3 MET 59 - QG2 THR 110 far 0 72 0 - 8.9-11.2 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 5.0-5.5 ~8351=99, ~8351=99...(24) HG12 ILE 58 + QG1 VAL 63 OK 51 51 100 100 5.4-5.7 ~8351=99, ~8351=99...(24) HG2 LYS 61 - QG1 VAL 63 far 9 58 15 - 6.7-9.3 HG3 LYS 61 - QG1 VAL 63 poor 8 54 40 39 6.7-9.3 9827/8272=32, 6580/8341=9 HG12 ILE 58 - QG1 VAL 53 far 0 96 0 - 8.2-9.2 HB3 LEU 97 - QG1 VAL 63 far 0 52 0 - 9.3-10.1 HG13 ILE 58 - QG1 VAL 53 far 0 99 0 - 9.3-10.3 HG12 ILE 101 - QG1 VAL 63 far 0 40 0 - 9.8-10.5 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 99 100 100 99 1.8-1.9 4.2=61, 2.3/11020=52...(22) HD3 PRO 57 + QG2 ILE 56 OK 99 99 100 99 3.2-3.4 4.2=61, 2.3/11020=52...(24) HD2 PRO 57 - QG2 ILE 101 far 0 100 0 - 9.9-11.0 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 2 assignments used, quality = 1.00: HD2 PRO 57 + QD1 ILE 56 OK 99 99 100 100 4.1-4.4 4.2/1463=100...(32) HD3 PRO 57 + QD1 ILE 56 OK 93 93 100 100 5.1-5.5 1.8/8253=100...(31) 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 13 assignments used, quality = 1.00: HG12 ILE 56 + HD3 PRO 57 OK 100 100 100 100 4.2-5.8 ~8253=93, ~11020=83...(29) HG12 ILE 56 + HD2 PRO 57 OK 97 97 100 100 3.0-5.2 2.1/8253=100, ~11020=83...(26) QD1 LEU 26 + HD3 PRO 57 OK 96 97 100 100 5.5-6.9 ~10566=83, 10584/4.8=77...(12) HG13 ILE 56 + HD3 PRO 57 OK 93 93 100 100 4.6-5.2 ~8253=93, ~11020=83...(30) QD1 LEU 26 + HD2 PRO 57 OK 92 92 100 100 4.3-5.7 2.1/10566=96...(12) HG13 ILE 56 + HD2 PRO 57 OK 88 88 100 100 4.0-4.5 2.1/8253=100, ~11020=83...(27) QG2 THR 107 + HD3 PRO 57 OK 33 60 100 55 6.1-6.9 11375/8370=54 QG2 THR 107 - HD2 PRO 57 poor 14 55 100 26 6.3-7.0 11375/8257=25 QD1 LEU 69 - HD2 PRO 57 far 0 96 0 - 7.3-7.9 QD1 LEU 69 - HD3 PRO 57 far 0 99 0 - 8.1-8.6 QG2 THR 18 - HD2 PRO 57 far 0 97 0 - 9.0-17.1 QG2 THR 18 - HD3 PRO 57 far 0 100 0 - 9.5-17.2 QG2 THR 92 - HD2 PRO 57 far 0 58 0 - 9.8-10.5 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 8 assignments used, quality = 1.00: QG2 ILE 56 + HD3 PRO 57 OK 99 99 100 100 3.2-3.4 4.2=77, 11009/2.3=59...(25) QG2 ILE 56 + HD2 PRO 57 OK 95 95 100 100 1.8-1.9 4.2=77, 11009/2.3=59...(22) QD1 LEU 64 - HD2 PRO 57 far 0 86 0 - 5.2-5.8 QD1 LEU 64 - HD3 PRO 57 far 0 92 0 - 6.3-6.7 QD1 LEU 97 - HD2 PRO 57 far 0 90 0 - 7.3-8.6 QD1 LEU 97 - HD3 PRO 57 far 0 96 0 - 8.2-9.4 QD1 ILE 101 - HD2 PRO 57 far 0 92 0 - 9.7-10.8 QG2 ILE 101 - HD2 PRO 57 far 0 94 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 8257 from aliabs.peaks (0.66, 3.37, 49.79 ppm; 4.29 A): 4 out of 6 assignments used, quality = 1.00: QD2 LEU 64 + HD3 PRO 57 OK 99 99 100 100 4.0-4.5 9879/2.3=88...(30) QD2 LEU 64 + HD2 PRO 57 OK 96 96 100 100 3.1-4.1 9879/2.3=88...(29) QD1 ILE 56 + HD2 PRO 57 OK 92 92 100 100 4.1-4.4 8253=78, 1463/4.2=63...(33) QD2 LEU 66 + HD2 PRO 57 OK 56 58 100 97 2.9-4.3 ~10592=46, ~10423=43...(14) QD2 LEU 66 - HD3 PRO 57 poor 19 63 30 - 4.2-5.0 QD1 ILE 56 - HD3 PRO 57 far 0 97 0 - 5.1-5.5 Violated in 0 structures by 0.00 A. Peak 8262 from aliabs.peaks (1.19, 1.66, 31.82 ppm; 5.68 A increased from 4.78 A): 1 out of 11 assignments used, quality = 0.95: HB2 LEU 72 + HB VAL 71 OK 95 95 100 100 5.5-5.6 3.4/6741=93, 3.2/9899=87...(27) QD1 LEU 69 - HB VAL 71 far 0 94 0 - 6.3-6.5 HG12 ILE 56 - HB2 PRO 57 far 0 100 0 - 6.9-8.4 QD1 LEU 69 - HB2 PRO 57 far 0 100 0 - 7.0-7.4 QD1 LEU 26 - HB2 PRO 57 far 0 96 0 - 7.4-8.8 HG13 ILE 56 - HB2 PRO 57 far 0 92 0 - 7.8-8.1 QG2 THR 92 - HB2 PRO 57 far 0 65 0 - 7.8-8.5 HG2 LYS 76 - HB VAL 71 far 0 77 0 - 8.0-8.3 HB3 LEU 108 - HB2 PRO 57 far 0 99 0 - 8.8-9.3 QD1 LEU 26 - HB VAL 71 far 0 88 0 - 9.7-10.3 QG2 THR 92 - HB VAL 71 far 0 58 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 8263 from aliabs.peaks (0.88, 1.66, 31.82 ppm; 4.63 A increased from 4.11 A): 1 out of 7 assignments used, quality = 0.98: QG2 ILE 56 + HB2 PRO 57 OK 98 99 100 100 4.3-4.6 11009/2.3=81...(17) QD1 LEU 64 - HB2 PRO 57 far 0 93 0 - 5.0-5.8 QD1 LEU 97 - HB2 PRO 57 far 0 95 0 - 5.8-7.0 QG2 ILE 101 - HB2 PRO 57 far 0 97 0 - 6.8-7.9 QD1 ILE 101 - HB2 PRO 57 far 0 96 0 - 7.2-8.2 QD1 LEU 64 - HB VAL 71 far 0 85 0 - 7.6-8.3 QD1 LEU 97 - HB VAL 71 far 0 87 0 - 9.6-10.0 Violated in 1 structures by 0.00 A. Peak 8264 from aliabs.peaks (0.90, 2.19, 31.82 ppm; 6.80 A): 2 out of 6 assignments used, quality = 1.00: QG2 ILE 56 + HB3 PRO 57 OK 99 99 100 100 4.6-4.8 11020/2.3=100...(19) HB2 LEU 64 + HB3 PRO 57 OK 81 81 100 100 4.9-7.0 3.1/8265=95, ~10424=90...(30) HB3 LEU 42 - HB2 MET 46 far 6 59 10 - 6.9-8.4 QD1 LEU 97 - HB3 PRO 57 far 0 100 0 - 7.2-8.4 QG2 ILE 101 - HB3 PRO 57 far 0 99 0 - 7.9-9.0 QD1 ILE 101 - HB3 PRO 57 far 0 100 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 8265 from aliabs.peaks (0.64, 2.19, 31.82 ppm; 5.14 A): 1 out of 4 assignments used, quality = 0.96: QD2 LEU 64 + HB3 PRO 57 OK 96 96 100 100 3.8-4.2 10593/1.8=94...(27) QD1 ILE 56 - HB3 PRO 57 far 0 99 0 - 7.2-7.4 QD1 ILE 56 - HB2 MET 46 far 0 98 0 - 9.5-11.7 QD2 LEU 79 - HB2 MET 46 far 0 99 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 8266 from aliabs.peaks (1.05, 2.19, 31.82 ppm; 6.80 A): 3 out of 9 assignments used, quality = 0.97: QG2 VAL 53 + HB2 MET 46 OK 84 84 100 100 3.2-4.7 11007/3.0=91...(16) QD2 LEU 116 + HB2 MET 46 OK 57 93 70 87 5.8-7.4 10232/1084=79...(4) QD2 LEU 69 + HB3 PRO 57 OK 52 65 100 79 6.4-6.8 8478/8265=50...(4) QG2 THR 110 - HB3 PRO 57 lone 15 100 90 16 6.4-7.1 4.4/10587=14 HG3 LYS 114 - HB3 PRO 57 far 0 99 0 - 7.4-9.0 QG2 VAL 53 - HB3 PRO 57 far 0 85 0 - 7.6-8.7 HB2 LEU 116 - HB2 MET 46 far 0 98 0 - 8.5-10.9 HG3 LYS 114 - HB2 MET 46 far 0 98 0 - 9.1-11.7 QD2 LEU 116 - HB3 PRO 57 far 0 95 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 8267 from aliabs.peaks (0.66, 1.80, 27.60 ppm; 4.29 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 64 + HG2 PRO 57 OK 100 100 100 100 2.4-2.8 11011=100, 11012/1.8=90...(24) QD1 ILE 56 - HG2 PRO 57 far 0 99 0 - 6.3-6.7 QD2 LEU 79 - HG2 PRO 57 far 0 85 0 - 9.4-9.8 HB3 LEU 116 - HG2 PRO 57 far 0 89 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 8270 from aliabs.peaks (0.93, 4.43, 57.91 ppm; 4.37 A increased from 4.11 A): 2 out of 5 assignments used, quality = 1.00: QG1 VAL 63 + HA ILE 58 OK 100 100 100 100 4.5-4.7 9877=83, 8350/1586=76...(19) QG2 VAL 63 + HA ILE 58 OK 73 73 100 100 3.9-4.3 3.2/10955=74...(18) HB2 LEU 64 - HA ILE 58 far 14 96 15 - 4.5-5.8 QD2 LEU 29 - HA ILE 58 far 0 99 0 - 7.6-8.1 QG1 VAL 53 - HA ILE 58 far 0 99 0 - 8.8-9.5 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 - 6.9-7.0 Violated in 20 structures by 2.37 A. Peak 8272 from aliabs.peaks (0.91, 0.57, 16.74 ppm; 4.13 A increased from 3.48 A): 1 out of 8 assignments used, quality = 0.81: QG1 VAL 63 + QG2 ILE 58 OK 81 81 100 100 3.4-4.0 3.2/8281=65, 8350/3.1=55...(37) QG2 ILE 56 - QG2 ILE 58 far 0 81 0 - 4.5-5.5 HB2 LEU 64 - QG2 ILE 58 far 0 99 0 - 5.7-6.6 QD1 LEU 97 - QG2 ILE 58 far 0 90 0 - 5.9-6.9 QD1 ILE 101 - QG2 ILE 58 far 0 89 0 - 5.9-6.9 QG2 ILE 101 - QG2 ILE 58 far 0 85 0 - 6.6-7.0 QD2 LEU 29 - QG2 ILE 58 far 0 95 0 - 7.2-7.8 QG1 VAL 53 - QG2 ILE 58 far 0 68 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 8273 from aliabs.peaks (1.93, 0.57, 16.74 ppm; 4.64 A increased from 3.90 A): 2 out of 5 assignments used, quality = 0.84: HB2 LYS 61 + QG2 ILE 58 OK 76 76 100 100 3.9-4.5 3.0/8279=89, 3.8/8295=74...(11) HB2 MET 59 + QG2 ILE 58 OK 34 78 45 98 4.8-5.6 3.0/8293=74, 3.9/1568=72...(5) HG2 PRO 12 - QG2 ILE 58 far 0 93 0 - 6.2-9.4 HG3 PRO 12 - QG2 ILE 58 far 0 97 0 - 6.7-10.6 HB3 PRO 98 - QG2 ILE 58 far 0 89 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 8275 from aliabs.peaks (2.07, 0.57, 16.74 ppm; 4.74 A increased from 4.21 A): 2 out of 5 assignments used, quality = 0.99: HB3 GLN 62 + QG2 ILE 58 OK 96 100 100 96 4.4-4.7 4.0/8294=72, 1.8/8347=63...(4) HB3 LYS 61 + QG2 ILE 58 OK 87 87 100 100 4.0-4.9 3.0/8279=91, 3.8/8295=77...(10) HG3 PRO 98 - QG2 ILE 58 far 0 98 0 - 7.7-8.6 HG2 PRO 98 - QG2 ILE 58 far 0 81 0 - 8.0-9.0 HB2 LEU 26 - QG2 ILE 58 far 0 92 0 - 9.5-10.7 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 99 2.2-2.7 8330=87, 3.0/8295=53...(11) HD3 PRO 12 - QG2 ILE 58 far 0 63 0 - 8.3-11.1 Violated in 0 structures by 0.00 A. Peak 8280 from aliabs.peaks (3.75, 0.57, 16.74 ppm; 4.36 A increased from 3.87 A): 2 out of 3 assignments used, quality = 0.97: HA3 GLY 15 + QG2 ILE 58 OK 92 100 100 92 1.9-4.5 8285/3.1=34, 8025/3.2=22...(16) HA2 GLY 15 + QG2 ILE 58 OK 64 99 70 92 2.0-5.7 8285/3.1=25, ~8285=25...(16) HA LEU 108 - QG2 ILE 58 far 0 93 0 - 10.0-10.2 Violated in 0 structures by 0.00 A. Peak 8281 from aliabs.peaks (4.01, 0.57, 16.74 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.97: HA VAL 63 + QG2 ILE 58 OK 97 97 100 100 2.5-3.2 8284/3.1=59...(30) HB THR 107 - QG2 ILE 58 far 0 89 0 - 8.9-9.5 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 - 10.0-10.6 Violated in 20 structures by 3.52 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 1.9-2.1 1803/8351=55...(18) HA GLN 25 - QD1 ILE 58 far 0 60 0 - 7.6-8.1 HA LYS 24 - QD1 ILE 58 far 0 73 0 - 8.7-9.9 HB THR 107 - QD1 ILE 58 far 0 100 0 - 9.7-10.4 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 = 0.98: HA3 GLY 15 + QD1 ILE 58 OK 93 97 100 96 2.1-4.3 8026=38, 8280/3.1=34...(17) HA2 GLY 15 + QD1 ILE 58 OK 67 100 70 95 3.0-5.4 1.8/8026=33, ~8280=25...(17) HA LEU 108 - QD1 ILE 58 far 0 100 0 - 9.8-10.4 Violated in 0 structures by 0.00 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 5.0-5.5 8279/3.1=98...(13) HD2 PRO 12 - QD1 ILE 58 far 0 71 0 - 8.9-12.3 Violated in 4 structures by 0.01 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 0 97 0 - 6.0-10.1 HB3 TYR 115 - QD1 ILE 58 far 0 81 0 - 9.9-11.1 Violated in 20 structures by 2.46 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 2.7-3.1 8350=97, 2.1/8351=64...(24) QG2 VAL 63 + QD1 ILE 58 OK 73 73 100 99 2.9-3.4 2.1/8350=63, 8351=61...(22) HB2 LEU 64 - QD1 ILE 58 far 0 96 0 - 5.1-6.6 QD2 LEU 29 - QD1 ILE 58 far 0 99 0 - 6.3-6.9 QG1 VAL 53 - QD1 ILE 58 far 0 99 0 - 6.7-7.5 Violated in 0 structures by 0.00 A. Peak 8293 from aliabs.peaks (4.57, 0.57, 16.74 ppm; 4.10 A increased from 3.86 A): 1 out of 2 assignments used, quality = 1.00: HA MET 59 + QG2 ILE 58 OK 100 100 100 100 3.9-4.1 3.0/1568=75, 8302=64...(16) HA LEU 97 - QG2 ILE 58 far 0 99 0 - 7.5-8.2 Violated in 0 structures by 0.00 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 3.7-5.5 10130/4.2=95, ~10988=84...(16) QD2 LEU 97 + HB2 MET 59 OK 93 93 100 100 2.8-3.8 8378/3.0=100...(16) QG2 ILE 101 + HB2 MET 59 OK 65 65 100 100 2.9-5.9 10140/3.0=52, ~9181=39...(21) QD1 ILE 101 + HB2 MET 59 OK 60 60 100 100 2.6-4.8 ~10140=71, 8319/4.8=59...(23) QG2 ILE 56 - HB2 MET 59 lone 5 71 90 7 5.6-8.3 10608/10154=5 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 100 100 100 100 2.5-4.8 8378/3.0=85, ~10109=80...(15) QD1 LEU 64 + HB3 MET 59 OK 88 93 95 99 4.1-5.6 10130/4.2=82...(13) QD1 LEU 95 - HB3 MET 59 poor 15 73 90 23 4.4-6.0 9072/1.8=20, 9071/3.0=2 Violated in 0 structures by 0.00 A. Peak 8301 from aliabs.peaks (0.87, 4.57, 54.70 ppm; 4.65 A increased from 4.37 A): 3 out of 6 assignments used, quality = 0.98: QG2 ILE 101 + HA MET 59 OK 84 87 100 97 3.9-4.6 10140=80, 9186/3.7=27...(15) QD1 ILE 101 + HA MET 59 OK 77 83 95 98 3.9-5.0 3.1/10140=64...(16) QD1 LEU 97 + HA MET 59 OK 48 81 60 99 4.3-5.5 10109/3.0=56...(18) QD2 LEU 97 - HA MET 59 poor 15 76 20 - 4.8-5.6 QD1 LEU 64 - HA MET 59 far 0 99 0 - 6.0-6.8 QG2 ILE 56 - HA MET 59 far 0 90 0 - 6.8-7.8 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 3.9-4.1 8293=96, 1568/3.0=84...(16) QD1 LEU 66 - HA MET 59 far 0 76 0 - 8.9-9.7 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 1 assignment used, quality = 0.00: QD2 LEU 97 - HB2 PRO 98 far 0 98 0 - 6.5-6.8 Violated in 20 structures by 2.41 A. Peak 8305 from aliabs.peaks (1.24, 2.35, 32.00 ppm; 4.66 A): 1 out of 7 assignments used, quality = 0.68: QG2 THR 99 + HB2 PRO 98 OK 68 68 100 99 4.1-4.4 4.0/3265=64...(10) HG12 ILE 101 - HB2 PRO 98 far 5 97 5 - 4.9-5.9 HB3 LEU 97 - HB2 PRO 98 far 0 78 0 - 6.1-6.6 HG3 LYS 61 - HB2 PRO 98 far 0 83 0 - 7.6-11.0 HG2 LYS 61 - HB2 PRO 98 far 0 95 0 - 7.7-10.3 QG2 THR 102 - HB2 PRO 98 far 0 65 0 - 8.3-9.8 QG2 THR 107 - HB2 PRO 98 far 0 68 0 - 10.0-10.6 Violated in 0 structures by 0.00 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 far 0 100 0 - 5.9-6.8 HA PRO 98 - HA ALA 60 far 0 92 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 8310 from aliabs.peaks (1.59, 3.96, 53.08 ppm; 6.22 A increased from 5.23 A): 3 out of 4 assignments used, quality = 1.00: HD3 LYS 61 + HA ALA 60 OK 94 99 95 99 3.1-6.8 3.6/8323=75, 6.2/1644=69...(8) HB2 LEU 97 + HA ALA 60 OK 90 90 100 100 5.8-6.4 8325/2.1=89, ~11006=84...(12) HD2 LYS 61 + HA ALA 60 OK 84 99 85 99 2.5-6.8 3.6/8323=75, 6.2/1644=69...(8) HG LEU 108 - HA ALA 60 far 0 87 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 8311 from aliabs.peaks (4.54, 1.34, 16.46 ppm; 4.06 A): 2 out of 5 assignments used, quality = 0.98: HA LEU 97 + QB ALA 60 OK 90 90 100 100 3.0-3.6 9172/8319=68...(13) HA MET 59 + QB ALA 60 OK 77 81 100 96 4.0-4.1 8309/2.1=47...(11) HA PRO 98 - QB ALA 60 far 0 100 0 - 4.9-5.4 HA ASP 13 - QB ALA 60 far 0 85 0 - 6.7-7.7 HA HIS 14 - QB ALA 60 far 0 63 0 - 7.7-11.0 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 1.9-2.5 9145=94, 2.3/8327=79...(14) 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 = 0.95: HG12 ILE 101 + HA ALA 60 OK 95 96 100 99 3.0-3.7 ~8319=66, ~10177=65...(12) QG2 THR 107 - HA ALA 60 far 0 100 0 - 7.1-7.9 HG13 ILE 58 - HA ALA 60 far 0 65 0 - 8.9-9.5 HG12 ILE 58 - HA ALA 60 far 0 81 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 8317 from aliabs.peaks (0.89, 3.96, 53.08 ppm; 4.22 A increased from 3.97 A): 2 out of 5 assignments used, quality = 1.00: QD1 ILE 101 + HA ALA 60 OK 99 99 100 100 3.7-4.5 8319/2.1=97, 2.1/8316=70...(11) QG2 ILE 101 + HA ALA 60 OK 59 100 60 98 4.2-4.8 3340/8316=57, ~8319=45...(13) QD1 LEU 97 - HA ALA 60 far 0 99 0 - 6.0-6.6 QD1 LEU 64 - HA ALA 60 far 0 85 0 - 8.5-9.5 QG2 ILE 56 - HA ALA 60 far 0 100 0 - 9.8-10.8 Violated in 0 structures by 0.00 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 5.0-5.6 8295/1644=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): 1 out of 5 assignments used, quality = 0.97: QD1 ILE 101 + QB ALA 60 OK 97 99 100 98 1.8-2.5 10177=71, 9180/8327=33...(24) QD1 LEU 97 - QB ALA 60 far 0 99 0 - 3.6-4.2 QG2 ILE 101 - QB ALA 60 far 0 100 0 - 3.7-4.3 QD1 LEU 64 - QB ALA 60 far 0 85 0 - 6.0-7.0 QG2 ILE 56 - QB ALA 60 far 0 100 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 8320 from aliabs.peaks (0.59, 1.34, 16.46 ppm; 5.03 A increased from 4.73 A): 1 out of 2 assignments used, quality = 0.84: QG2 ILE 58 + QB ALA 60 OK 84 85 100 99 4.7-5.0 8295/3.7=66...(9) QD1 LEU 66 - QB ALA 60 far 0 93 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 8323 from aliabs.peaks (1.95, 3.96, 53.08 ppm; 5.71 A increased from 4.81 A): 1 out of 4 assignments used, quality = 0.96: HB2 LYS 61 + HA ALA 60 OK 96 97 100 100 3.8-5.6 3.8/1644=91, ~8312=57...(11) HB3 PRO 98 - HA ALA 60 far 5 100 5 - 5.9-7.2 HB3 MET 11 - HA ALA 60 far 0 87 0 - 9.1-14.2 HG2 PRO 12 - HA ALA 60 far 0 100 0 - 9.3-12.6 Violated in 0 structures by 0.00 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 4.0-5.0 ~9145=70, ~8313=68...(19) HG3 PRO 98 + HA ALA 60 OK 99 99 100 100 3.7-4.9 ~8327=83, ~9145=70...(20) HB3 GLN 62 - HA ALA 60 far 0 96 0 - 6.5-7.5 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 = 1.00: HB2 LEU 97 + QB ALA 60 OK 100 100 100 100 3.1-3.5 10178/8319=72...(13) HD3 LYS 61 - QB ALA 60 far 14 97 15 - 3.3-6.4 HD2 LYS 61 - QB ALA 60 far 10 97 10 - 3.2-6.2 HB3 LEU 64 - QB ALA 60 far 0 78 0 - 6.6-8.4 HG LEU 108 - QB ALA 60 far 0 100 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 8326 from aliabs.peaks (1.93, 1.34, 16.46 ppm; 4.33 A increased from 3.65 A): 2 out of 6 assignments used, quality = 0.96: HB3 PRO 98 + QB ALA 60 OK 86 90 95 100 3.7-4.7 2.3/8327=88...(8) HB2 MET 59 + QB ALA 60 OK 74 76 100 98 3.4-4.6 4.8=72, 3.0/10411=43...(10) HB2 LYS 61 - QB ALA 60 far 4 78 5 - 4.1-5.6 HG2 PRO 12 - QB ALA 60 far 0 95 0 - 7.8-11.0 HB3 MET 11 - QB ALA 60 far 0 60 0 - 8.3-12.7 HG3 PRO 12 - QB ALA 60 far 0 96 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 8327 from aliabs.peaks (2.03, 1.34, 16.46 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.83: HG2 PRO 98 + QB ALA 60 OK 83 85 100 98 2.0-2.8 9180/8319=61...(14) QE MET 59 - QB ALA 60 far 0 87 0 - 4.5-4.9 HB VAL 63 - QB ALA 60 far 0 78 0 - 8.4-8.6 Violated in 0 structures by 0.00 A. Peak 8328 from aliabs.peaks (2.38, 1.34, 16.46 ppm; 3.72 A): 2 out of 6 assignments used, quality = 0.79: HG2 MET 59 + QB ALA 60 OK 57 85 75 90 2.5-5.7 1.8/10413=32, 10413=31...(10) HG3 MET 59 + QB ALA 60 OK 52 78 75 88 2.7-5.4 1.8/10413=33, 10413=30...(9) HG2 GLN 25 - QB ALA 60 far 0 99 0 - 7.9-9.3 HG3 MET 11 - QB ALA 60 far 0 99 0 - 8.1-12.8 HG3 GLN 25 - QB ALA 60 far 0 78 0 - 8.8-10.1 HB ILE 91 - QB ALA 60 far 0 65 0 - 9.8-10.3 Violated in 5 structures by 0.26 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 2.2-2.7 8279=100, 8295/3.0=58...(11) QD1 ILE 58 - HA LYS 61 far 0 68 0 - 5.0-5.5 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 3.9-4.5 8332/1.8=93, 8330/3.0=71...(11) Violated in 0 structures by 0.00 A. Peak 8332 from aliabs.peaks (0.55, 2.08, 30.20 ppm; 5.82 A): 1 out of 2 assignments used, quality = 0.90: QG2 ILE 58 + HB3 LYS 61 OK 90 90 100 100 4.0-4.9 8330/3.0=91, 8322/3.8=90...(10) QD1 ILE 58 - HB3 LYS 61 far 0 97 0 - 6.6-7.5 Violated in 0 structures by 0.00 A. Peak 8334 from aliabs.peaks (3.95, 1.25, 25.30 ppm; 4.93 A increased from 4.38 A): 2 out of 2 assignments used, quality = 0.98: HA ALA 60 + HG2 LYS 61 OK 92 97 100 95 3.1-5.2 1644/4.9=59, 8323/3.0=51...(9) HA ALA 60 + HG3 LYS 61 OK 74 93 85 94 3.0-6.3 1644/4.9=59, 8323/3.0=51...(9) Violated in 0 structures by 0.00 A. Peak 8335 from aliabs.peaks (0.60, 2.92, 41.80 ppm; 5.46 A): 0 out of 2 assignments used, quality = 0.00: QG2 ILE 58 - HE2 LYS 61 poor 12 60 20 - 5.2-7.6 QG2 ILE 58 - HE3 LYS 61 far 0 58 0 - 5.8-7.7 Violated in 15 structures by 0.42 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; 4.99 A increased from 4.43 A): 4 out of 14 assignments used, quality = 0.92: QD1 ILE 101 + HG2 GLN 62 OK 63 100 75 85 4.6-6.9 10131=37, 8319/9852=33...(7) QD1 LEU 97 + HG3 GLN 62 OK 53 100 95 56 4.0-5.3 11585/9852=31...(6) QD1 LEU 97 + HG2 GLN 62 OK 38 100 75 51 4.0-6.0 11585/9852=28...(6) QD1 ILE 101 + HG3 GLN 62 OK 30 100 35 85 5.0-6.6 8319/9852=37...(8) QD2 LEU 29 - HG2 GLN 62 far 4 71 5 - 5.1-8.2 HB2 LEU 64 - HG3 GLN 62 far 0 83 0 - 5.4-5.9 HB2 LEU 64 - HG2 GLN 62 far 0 83 0 - 5.5-7.0 QD2 LEU 29 - HG3 GLN 62 far 0 71 0 - 5.5-7.0 QG2 ILE 136 - HB3 MET 113 far 0 60 0 - 6.2-6.7 QG2 ILE 56 - HG3 GLN 62 far 0 98 0 - 6.5-7.1 QG2 VAL 80 - HB3 MET 113 far 0 59 0 - 6.5-7.2 QG2 ILE 56 - HG2 GLN 62 far 0 98 0 - 6.7-8.4 QG2 ILE 101 - HG2 GLN 62 far 0 99 0 - 6.8-9.2 QG2 ILE 101 - HG3 GLN 62 far 0 99 0 - 7.1-8.7 Violated in 0 structures by 0.00 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 3.9-4.4 ~10301=95, ~9325=87...(22) QD2 LEU 79 + HB3 MET 113 OK 41 41 100 100 2.2-2.7 9319/3.0=100, ~8543=81...(18) QD1 LEU 66 - HB3 MET 113 far 0 54 0 - 7.7-8.3 QD1 LEU 66 - HG3 GLN 62 far 0 95 0 - 8.6-9.7 QD1 LEU 66 - HG2 GLN 62 far 0 94 0 - 8.8-11.0 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 2 assignments used, quality = 1.00: QG2 ILE 58 + HA VAL 63 OK 94 95 100 100 2.5-3.2 8281=63, 3.1/8284=51...(29) QD1 ILE 58 + HA VAL 63 OK 93 93 100 100 1.9-2.1 8284=90, 8350/3.2=52...(18) 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 3.6-4.2 8272/2.1=68, 8281/3.0=63...(31) QD1 ILE 58 + HB VAL 63 OK 87 87 100 100 2.0-2.3 8350/2.1=90, 8351/2.1=82...(19) Violated in 0 structures by 0.00 A. Peak 8350 from aliabs.peaks (0.55, 0.93, 21.61 ppm; 3.22 A increased from 3.03 A): 1 out of 5 assignments used, quality = 0.98: QD1 ILE 58 + QG1 VAL 63 OK 98 99 100 100 2.7-3.1 8351/2.1=63, 8292=57...(22) QG2 ILE 58 - QG1 VAL 63 far 4 85 5 - 3.4-4.0 QD1 LEU 42 - QG1 VAL 53 far 0 58 0 - 5.3-5.9 QD1 ILE 58 - QG1 VAL 53 far 0 55 0 - 6.7-7.5 QG2 ILE 58 - QG1 VAL 53 far 0 43 0 - 8.9-9.5 Violated in 0 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 = 0.99: QD1 ILE 58 + QG2 VAL 63 OK 99 100 100 99 2.9-3.4 8350/2.1=63...(23) QG2 ILE 58 - QG2 VAL 63 far 0 68 0 - 4.4-4.8 QD1 LEU 42 - QG2 VAL 63 far 0 100 0 - 9.0-9.6 Violated in 4 structures by 0.01 A. Peak 8352 from aliabs.peaks (1.65, 0.95, 20.53 ppm; 3.91 A increased from 3.68 A): 1 out of 7 assignments used, quality = 0.69: HB3 LEU 64 + QG2 VAL 63 OK 69 76 100 91 3.4-4.1 3.8/1807=51...(12) HB3 LEU 26 - QG2 VAL 63 far 0 100 0 - 4.6-5.3 HB2 PRO 57 - QG2 VAL 63 far 0 99 0 - 5.8-6.3 HB2 LEU 95 - QG2 VAL 63 far 0 93 0 - 6.0-6.6 HD2 LYS 24 - QG2 VAL 63 far 0 76 0 - 6.9-10.0 HB2 MET 68 - QG2 VAL 63 far 0 83 0 - 8.4-9.0 HB2 LYS 114 - QG2 VAL 63 far 0 100 0 - 9.6-10.7 Violated in 3 structures by 0.02 A. Peak 8353 from aliabs.peaks (1.15, 0.95, 20.53 ppm; 3.50 A): 0 out of 3 assignments used, quality = 0.00: HG LEU 64 - QG2 VAL 63 far 0 100 0 - 3.8-4.7 QD1 LEU 69 - QG2 VAL 63 far 0 63 0 - 6.6-6.9 QG2 THR 92 - QG2 VAL 63 far 0 99 0 - 8.2-8.6 Violated in 20 structures by 0.79 A. Peak 8354 from aliabs.peaks (1.27, 4.02, 62.82 ppm; 4.08 A): 3 out of 12 assignments used, quality = 0.98: QG2 THR 99 + HB3 SER 100 OK 92 92 100 100 3.2-3.9 10118=100, 10119/1.8=72...(5) HG12 ILE 58 + HA VAL 63 OK 60 60 100 100 4.0-4.3 2.1/8284=88, 3.2/8281=60...(20) QG2 THR 102 + HB2 SER 103 OK 26 68 50 78 4.0-5.0 10187/3.0=54, ~10152=25...(4) HG13 ILE 58 - HA VAL 63 poor 15 76 20 - 4.3-4.8 QB ALA 104 - HB2 SER 103 far 0 41 0 - 5.5-5.8 QB ALA 104 - HB3 SER 100 far 0 59 0 - 6.0-7.0 HB3 LEU 97 - HB3 SER 100 far 0 90 0 - 7.4-10.1 HG2 LYS 61 - HA VAL 63 far 0 92 0 - 7.8-10.1 HG3 LYS 61 - HA VAL 63 far 0 99 0 - 7.8-10.3 QG2 THR 102 - HB3 SER 100 far 0 92 0 - 8.2-9.0 HB3 LEU 97 - HA VAL 63 far 0 99 0 - 9.6-10.9 HG3 LYS 61 - HB3 SER 100 far 0 89 0 - 9.7-14.6 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 3 assignments used, quality = 0.00: HB2 ARG 144 - HB2 SER 103 far 0 64 0 - 9.5-20.9 HB3 LYS 93 - HB3 SER 100 far 0 55 0 - 9.5-11.7 HB3 ARG 140 - HB2 SER 103 far 0 35 0 - 10.0-13.2 Violated in 20 structures by 4.81 A. Peak 8356 from aliabs.peaks (1.16, 2.00, 31.91 ppm; 5.48 A increased from 4.61 A): 1 out of 4 assignments used, quality = 0.59: HG12 ILE 56 + HB VAL 63 OK 59 60 100 99 5.2-5.4 ~9866=79, ~11202=51...(10) QG2 THR 18 - HB VAL 63 far 3 68 5 - 5.2-13.7 HG LEU 64 - HB VAL 63 far 0 99 0 - 6.5-7.6 QD1 LEU 69 - HB VAL 63 far 0 78 0 - 9.4-9.8 Violated in 0 structures by 0.00 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 - 5.4-8.0 HA2 GLY 15 - QG2 VAL 63 far 0 98 0 - 6.5-8.6 HA LEU 108 - QG2 VAL 63 far 0 90 0 - 9.0-9.4 Violated in 20 structures by 1.90 A. Peak 8360 from aliabs.peaks (2.39, 0.95, 20.53 ppm; 3.72 A increased from 3.31 A): 2 out of 4 assignments used, quality = 0.99: HG3 GLN 25 + QG2 VAL 63 OK 90 96 95 100 2.7-4.3 2.9/9829=69, 2.9/9830=65...(24) HG2 GLN 25 + QG2 VAL 63 OK 88 89 100 100 2.8-3.9 2.9/9829=69, 2.9/9830=65...(23) HG3 MET 59 - QG2 VAL 63 far 0 96 0 - 5.4-8.4 HG2 MET 59 - QG2 VAL 63 far 0 98 0 - 5.5-8.0 Violated in 0 structures by 0.00 A. Peak 8361 from aliabs.peaks (2.37, 0.93, 21.61 ppm; 3.69 A): 2 out of 9 assignments used, quality = 1.00: HG2 GLN 25 + QG1 VAL 63 OK 100 100 100 100 1.9-2.3 2.9/9873=59, 2.9/9872=39...(21) HG3 GLN 25 + QG1 VAL 63 OK 65 65 100 99 2.4-3.2 2.9/9873=59, 2.9/9872=39...(21) HG2 MET 46 - QG1 VAL 53 far 0 32 0 - 5.0-5.6 HG2 MET 59 - QG1 VAL 63 far 0 73 0 - 6.0-8.4 HB2 GLN 47 - QG1 VAL 53 far 0 47 0 - 6.4-8.3 HG3 MET 59 - QG1 VAL 63 far 0 65 0 - 6.5-8.8 HG3 GLN 25 - QG1 VAL 53 far 0 31 0 - 9.3-10.8 HG2 GLN 25 - QG1 VAL 53 far 0 58 0 - 9.5-11.2 HG3 MET 11 - QG1 VAL 63 far 0 100 0 - 9.9-15.1 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 3 assignments used, quality = 1.00: HA ILE 58 + QG2 VAL 63 OK 100 100 100 100 3.9-4.3 1586/8351=80...(20) HA PRO 57 - QG2 VAL 63 far 0 90 0 - 5.8-6.4 HB THR 18 - QG2 VAL 63 far 0 100 0 - 7.2-15.2 Violated in 0 structures by 0.00 A. Peak 8363 from aliabs.peaks (4.42, 2.00, 31.91 ppm; 4.19 A increased from 3.95 A): 1 out of 3 assignments used, quality = 0.85: HA ILE 58 + HB VAL 63 OK 85 85 100 100 3.8-4.0 8362/2.1=63...(17) HA PRO 57 - HB VAL 63 far 0 100 0 - 6.6-7.2 HB THR 18 - HB VAL 63 far 0 85 0 - 7.4-16.0 Violated in 0 structures by 0.00 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 1.9-2.0 10955=98, 1586/8284=53...(16) HA PRO 57 - HA VAL 63 far 0 78 0 - 5.5-5.9 HB THR 18 - HA VAL 63 far 0 100 0 - 9.3-17.1 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 4 assignments used, quality = 0.47: HB2 LEU 26 + HB3 LEU 26 OK 47 47 100 100 1.8-1.8 1.8=100 HA ARG 35 - HB3 LEU 26 far 0 56 0 - 6.7-7.5 HB3 GLN 62 - HB3 LEU 64 far 0 100 0 - 7.7-9.2 HB2 LEU 26 - HB3 LEU 64 far 0 92 0 - 8.9-10.4 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 = 0.94: HA LEU 108 + QD2 LEU 64 OK 94 96 100 99 3.0-3.6 10224/10624=54, 11017=48...(13) HA THR 107 - QD2 LEU 64 far 0 97 0 - 5.9-6.4 HA3 GLY 15 - QD2 LEU 64 far 0 63 0 - 8.2-11.3 HA ILE 91 - QD2 LEU 64 far 0 97 0 - 8.3-8.6 HA2 GLY 15 - QD2 LEU 64 far 0 85 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 8370 from aliabs.peaks (3.39, 0.65, 25.42 ppm; 4.49 A): 1 out of 3 assignments used, quality = 0.73: HD3 PRO 57 + QD2 LEU 64 OK 73 73 100 100 4.0-4.5 2.3/9879=93...(29) HB3 TYR 112 - QD2 LEU 64 far 0 90 0 - 5.1-5.9 HD2 PRO 98 - QD2 LEU 64 far 0 57 0 - 8.3-9.0 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 3.3-4.0 1.8/8373=83...(13) HE2 LYS 114 - QD2 LEU 64 far 0 83 0 - 5.1-8.5 Violated in 3 structures by 0.00 A. Peak 8373 from aliabs.peaks (2.14, 0.65, 25.42 ppm; 3.71 A): 1 out of 4 assignments used, quality = 0.88: HG2 GLN 111 + QD2 LEU 64 OK 88 89 100 99 2.3-3.2 1.8/8372=65...(13) HB VAL 73 - QD2 LEU 64 far 0 73 0 - 7.9-8.3 HG LEU 29 - QD2 LEU 64 far 0 96 0 - 8.9-9.5 HB VAL 53 - QD2 LEU 64 far 0 92 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 8374 from aliabs.peaks (2.40, 0.65, 25.42 ppm; 4.07 A): 2 out of 6 assignments used, quality = 0.43: HG3 MET 59 + QD2 LEU 64 OK 25 100 25 98 3.2-6.3 3.4/11013=54, ~10130=36...(24) HG2 MET 59 + QD2 LEU 64 OK 24 100 25 98 3.4-5.8 3.4/11013=54, ~10130=36...(22) HB ILE 91 - QD2 LEU 64 far 0 99 0 - 6.7-7.2 QE MET 46 - QD2 LEU 64 far 0 76 0 - 7.3-7.9 HG3 GLN 25 - QD2 LEU 64 far 0 100 0 - 8.2-9.7 HG2 GLN 25 - QD2 LEU 64 far 0 65 0 - 8.5-9.5 Violated in 15 structures by 0.73 A. Peak 8376 from aliabs.peaks (3.69, 0.87, 22.38 ppm; 4.29 A): 1 out of 6 assignments used, quality = 0.41: HA THR 92 + QD2 LEU 97 OK 41 41 100 100 4.0-4.4 9116/2.1=63, ~9130=45...(42) HA THR 92 - QD1 LEU 64 poor 9 71 55 23 4.4-5.0 9116/3228=10, 9067/941=7...(5) HA ILE 91 - QD1 LEU 64 far 0 76 0 - 6.6-6.9 HA THR 107 - QD1 LEU 64 far 0 78 0 - 7.3-8.2 HA ILE 91 - QD2 LEU 97 far 0 44 0 - 7.6-7.9 HA THR 107 - QD2 LEU 97 far 0 46 0 - 9.2-10.4 Violated in 4 structures by 0.01 A. Peak 8378 from aliabs.peaks (2.39, 0.87, 22.38 ppm; 3.53 A): 1 out of 11 assignments used, quality = 0.49: HG2 MET 59 + QD2 LEU 97 OK 49 67 75 96 2.7-5.2 ~10109=27, 9128/2.1=26...(24) HG3 MET 59 - QD1 LEU 64 far 5 99 5 - 3.6-6.3 HG3 MET 59 - QD2 LEU 97 far 3 66 5 - 1.9-5.1 HG2 MET 59 - QD1 LEU 64 far 0 100 0 - 3.9-5.7 HB ILE 91 - QD1 LEU 64 far 0 97 0 - 5.5-6.0 HG2 GLN 25 - QD2 LEU 97 far 0 44 0 - 5.8-7.2 HG3 GLN 25 - QD2 LEU 97 far 0 66 0 - 6.1-7.2 HG3 GLN 25 - QD1 LEU 64 far 0 99 0 - 6.8-8.2 HB ILE 91 - QD2 LEU 97 far 0 62 0 - 7.0-7.7 HG2 GLN 25 - QD1 LEU 64 far 0 76 0 - 7.1-8.3 QE MET 46 - QD1 LEU 64 far 0 65 0 - 8.5-9.5 Violated in 15 structures by 0.39 A. Peak 8381 from aliabs.peaks (0.96, 2.48, 38.87 ppm; 4.02 A): 1 out of 5 assignments used, quality = 0.95: QD1 LEU 29 + HB2 ASP 65 OK 95 95 100 100 3.3-3.6 8065=91, 2.1/8066=75...(17) QG2 VAL 63 - HB2 ASP 65 far 0 97 0 - 4.5-6.0 QG2 ILE 91 - HB2 ASP 65 far 0 83 0 - 5.8-7.4 HG3 ARG 35 - HB2 ASP 65 far 0 100 0 - 7.4-10.1 QG1 VAL 53 - HB2 ASP 65 far 0 60 0 - 10.0-10.9 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 2.2-3.7 8730/1.8=93...(15) QD2 LEU 72 - HB2 ASP 65 far 0 99 0 - 5.7-7.2 QG2 VAL 73 - HB2 ASP 65 far 0 68 0 - 7.7-9.3 QD1 LEU 72 - HB2 ASP 65 far 0 60 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 8383 from aliabs.peaks (0.94, 3.04, 38.87 ppm; 4.53 A): 1 out of 19 assignments used, quality = 0.85: QD2 LEU 29 + HB3 ASP 65 OK 85 85 100 100 2.0-3.9 8068=77, 8066/1.8=72...(22) HG3 ARG 35 - HB2 PHE 67 poor 8 28 75 40 2.9-5.5 11527/1.8=11, ~10802=8...(9) HG3 ARG 35 - HB2 TYR 27 far 0 42 0 - 5.0-7.2 QD2 LEU 29 - HB2 PHE 67 far 0 30 0 - 5.0-5.7 QG2 VAL 63 - HB3 ASP 65 far 0 96 0 - 5.1-5.7 QG2 ILE 91 - HB3 ASP 65 far 0 100 0 - 5.7-7.5 HG3 ARG 35 - HB3 ASP 65 far 0 81 0 - 5.8-8.9 QD2 LEU 29 - HB2 TYR 27 far 0 45 0 - 6.1-6.3 HB2 LEU 64 - HB3 ASP 65 far 0 73 0 - 6.2-7.6 QG1 VAL 63 - HB3 ASP 65 far 0 97 0 - 6.2-6.8 QG1 VAL 63 - HB2 TYR 27 far 0 56 0 - 7.3-7.8 QG2 VAL 63 - HB2 TYR 27 far 0 55 0 - 7.4-7.9 QG2 VAL 63 - HB2 PHE 67 far 0 36 0 - 7.4-8.0 QG1 VAL 53 - HB2 PHE 67 far 0 40 0 - 8.2-9.3 HB2 LEU 108 - HB3 ASP 65 far 0 93 0 - 8.7-11.1 QG1 VAL 63 - HB2 PHE 67 far 0 37 0 - 8.9-9.6 QG2 ILE 91 - HB2 PHE 67 far 0 41 0 - 8.9-9.3 QG1 VAL 53 - HB3 ASP 65 far 0 99 0 - 9.4-10.8 QG1 VAL 53 - HB2 TYR 27 far 0 59 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 8384 from aliabs.peaks (0.80, 3.04, 38.87 ppm; 4.70 A): 1 out of 8 assignments used, quality = 1.00: QD2 LEU 95 + HB3 ASP 65 OK 100 100 100 100 2.2-4.1 8730=87, 8382/1.8=87...(19) QD2 LEU 72 - HB3 ASP 65 far 0 100 0 - 5.8-6.9 QD2 LEU 95 - HB2 PHE 67 far 0 41 0 - 6.8-7.0 QG2 VAL 73 - HB3 ASP 65 far 0 76 0 - 7.6-9.1 QD2 LEU 72 - HB2 PHE 67 far 0 40 0 - 7.9-8.0 QD1 LEU 72 - HB3 ASP 65 far 0 68 0 - 8.2-9.5 QG2 THR 74 - HB2 PHE 67 far 0 41 0 - 9.0-9.3 QG2 VAL 73 - HB2 PHE 67 far 0 26 0 - 9.5-9.6 Violated in 0 structures by 0.00 A. Peak 8385 from aliabs.peaks (1.73, 4.36, 52.38 ppm; 6.08 A increased from 5.40 A): 1 out of 2 assignments used, quality = 0.63: HB3 LEU 95 + HA ASP 65 OK 63 63 100 100 5.8-6.1 ~9931=64, ~9853=64...(16) HG LEU 95 - HA ASP 65 far 0 63 0 - 7.1-7.4 Violated in 0 structures by 0.00 A. Peak 8386 from aliabs.peaks (1.16, 4.36, 52.38 ppm; 4.43 A increased from 3.93 A): 1 out of 4 assignments used, quality = 0.93: HG LEU 64 + HA ASP 65 OK 93 95 100 99 4.1-4.4 6625/3.0=55...(10) QD1 LEU 69 - HA ASP 65 far 0 89 0 - 5.5-5.9 HG12 ILE 56 - HA ASP 65 far 0 73 0 - 6.7-9.1 QG2 THR 92 - HA ASP 65 far 0 100 0 - 8.7-9.0 Violated in 0 structures by 0.00 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 2.0-2.4 8062=100, 8065/3.0=58...(22) QG2 VAL 63 + HA ASP 65 OK 66 81 100 81 3.4-3.8 11453/3.0=29...(9) HG3 ARG 35 - HA ASP 65 far 0 96 0 - 6.9-9.0 HB2 LEU 39 - HA ASP 65 far 0 100 0 - 8.9-9.4 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 2 assignments used, quality = 1.00: QD2 LEU 66 + HA ASP 65 OK 100 100 100 100 3.1-5.6 2.1/8385=92...(7) QD2 LEU 39 + HA ASP 65 OK 99 100 100 100 4.8-5.3 6652/8398=82...(8) 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 99 100 100 2.7-2.9 8462=78, 8478/4.0=50...(12) QD1 LEU 116 + HA LEU 66 OK 99 99 100 100 2.2-2.9 9372=73, 9393/1907=59...(20) QD2 LEU 116 + HA LEU 66 OK 37 83 45 99 3.6-4.2 2.1/9372=60, 9375=42...(20) QG2 VAL 53 - HA LEU 66 far 0 93 0 - 6.7-7.5 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 3.5-4.4 2.1/11090=99...(25) HB2 LEU 39 + HB2 LEU 66 OK 93 93 100 100 6.2-6.8 3.2/11496=97, ~11497=85...(22) QD1 LEU 29 + HB2 LEU 66 OK 90 90 100 100 3.5-4.0 11442/3.9=99...(8) QD2 LEU 69 + HB2 LEU 66 OK 68 68 100 100 5.1-5.4 ~8465=85, ~8465=82...(20) Violated in 0 structures by 0.00 A. Peak 8392 from aliabs.peaks (0.98, 1.47, 43.18 ppm; 5.27 A): 2 out of 6 assignments used, quality = 0.99: QD1 LEU 29 + HB3 LEU 66 OK 98 100 100 98 4.6-5.2 8070/3.9=71...(10) QD1 LEU 116 + HB3 LEU 66 OK 60 60 100 100 2.1-3.0 ~11090=77, ~9900=67...(28) QG2 VAL 63 - HB3 LEU 66 far 0 76 0 - 6.5-7.0 HB2 LEU 39 - HB3 LEU 66 far 0 100 0 - 7.1-7.6 HG3 ARG 35 - HB3 LEU 66 far 0 93 0 - 8.0-9.9 QG2 THR 51 - HB3 LEU 66 far 0 99 0 - 10.0-10.6 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 3.8-4.2 6703/1879=91...(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 2.0-2.5 2.2/9868=82, 8397/2.8=53...(13) 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 99 4.1-4.8 3.2/9901=84, 3.8/8402=59...(9) HA TYR 70 - QD2 LEU 66 far 0 87 0 - 7.5-8.0 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 2.9-4.3 4.2/9901=67, 3.8/8400=56...(13) HB3 PHE 38 - QD2 LEU 66 far 0 100 0 - 7.6-9.6 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 1 assignment used, quality = 0.00: HB3 TYR 27 - QD2 LEU 66 far 0 92 0 - 9.9-10.5 Violated in 20 structures by 5.18 A. Peak 8404 from aliabs.peaks (2.70, 0.69, 24.82 ppm; 5.56 A): 1 out of 5 assignments used, quality = 0.93: HB3 TYR 115 + QD2 LEU 66 OK 93 93 100 100 2.7-5.1 9897/2.1=97, 1.8/8403=95...(24) HB3 TYR 70 - QD2 LEU 66 far 0 73 0 - 6.0-6.8 HB2 PHE 43 - QD2 LEU 66 far 0 87 0 - 6.2-8.6 HB3 MET 46 - QD2 LEU 66 far 0 83 0 - 7.0-9.9 HB3 GLU 120 - QD2 LEU 66 far 0 81 0 - 8.4-10.9 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 2 assignments used, quality = 0.90: QD2 LEU 42 + QD2 LEU 66 OK 90 100 90 100 2.3-4.3 8405=100, 9859/2.1=66...(18) QD1 ILE 91 - QD2 LEU 66 far 0 100 0 - 9.1-10.4 Violated in 2 structures by 0.04 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 4.0-4.6 9403/6700=48...(14) QD1 LEU 116 + HA PHE 67 OK 91 92 100 99 3.8-4.4 6709/6700=71...(12) QD2 LEU 69 - HA PHE 67 far 0 100 0 - 6.3-6.7 QG2 VAL 53 - HA PHE 67 far 0 99 0 - 8.0-9.1 QD2 LEU 69 - HA LYS 93 far 0 57 0 - 9.6-9.9 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 1 assignment used, quality = 0.76: QD2 LEU 39 + HA PHE 67 OK 76 76 100 100 2.8-3.6 6652/2.8=72, 8128=56...(20) 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 3.6-4.2 8524/8426=90...(14) H LYS 76 - QE MET 68 far 0 100 0 - 8.1-8.4 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 4.1-5.0 8414/1996=88...(11) 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 3 assignments used, quality = 0.98: QD PHE 67 + HG2 MET 68 OK 98 98 100 100 2.6-3.6 8414/3.3=83, 8415/1.8=80...(11) HD2 HIS 14 - HG2 MET 11 far 0 53 0 - 8.5-13.0 QD PHE 67 - HB3 PRO 33 far 0 97 0 - 9.5-9.7 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 2 assignments used, quality = 1.00: HA LEU 95 + QE MET 68 OK 100 100 100 100 3.7-4.2 10942/3.3=97...(6) HB THR 92 - QE MET 68 far 0 76 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 8421 from aliabs.peaks (3.97, 1.91, 15.03 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.96: HA3 GLY 94 + QE MET 68 OK 96 96 100 100 2.6-3.2 1.8/8451=99...(10) HA LEU 29 - QE MET 68 poor 18 73 35 70 6.7-7.5 10847/3.3=56, ~10607=22...(4) HA GLU 75 - QE MET 68 far 0 97 0 - 8.2-8.5 Violated in 0 structures by 0.00 A. Peak 8422 from aliabs.peaks (2.96, 1.91, 15.03 ppm; 5.48 A increased from 4.87 A): 3 out of 5 assignments used, quality = 1.00: HB3 PHE 67 + QE MET 68 OK 96 96 100 100 5.2-5.5 2.6/8414=96...(11) HA VAL 71 + QE MET 68 OK 90 90 100 100 5.2-5.3 3.2/8425=98, 3.2/8426=96...(13) HB2 ASP 30 + QE MET 68 OK 60 99 65 94 4.6-6.4 1.8/8450=88, ~8446=27...(5) HE2 LYS 93 - QE MET 68 far 0 93 0 - 8.5-10.3 HE3 LYS 93 - QE MET 68 far 0 73 0 - 9.8-11.2 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 6 assignments used, quality = 0.99: HB2 LEU 72 + QE MET 68 OK 93 93 100 100 5.0-5.1 3.2/8424=99, 3.4/8454=85...(8) QD1 LEU 69 + QE MET 68 OK 90 96 95 99 5.2-5.4 6694/1998=62...(12) QG2 THR 92 - QE MET 68 far 0 97 0 - 7.5-7.7 HG2 LYS 76 - QE MET 68 far 0 100 0 - 7.6-7.8 QD1 LEU 26 - QE MET 68 far 0 60 0 - 8.4-8.8 HG LEU 64 - QE MET 68 far 0 87 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 8424 from aliabs.peaks (0.77, 1.91, 15.03 ppm; 2.73 A): 2 out of 8 assignments used, quality = 0.86: QD2 LEU 72 + QE MET 68 OK 82 89 100 93 1.8-1.9 8515/8425=36...(15) QD2 LEU 95 + QE MET 68 OK 23 76 35 85 2.9-3.2 8427/1996=33...(15) QD1 LEU 72 - QE MET 68 far 0 100 0 - 3.7-3.8 QG2 VAL 73 - QE MET 68 far 0 100 0 - 6.3-6.5 QD2 LEU 108 - QE MET 68 far 0 92 0 - 7.1-7.5 QG2 THR 74 - QE MET 68 far 0 68 0 - 7.1-7.3 QD1 LEU 108 - QE MET 68 far 0 98 0 - 8.1-8.3 QD1 LEU 79 - QE MET 68 far 0 71 0 - 9.5-9.9 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 2.8-3.0 8514=78, 2.1/8426=64...(17) QD1 LEU 66 - QE MET 68 far 0 92 0 - 7.8-8.0 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 3.2-3.4 8520=99, 2.1/8425=85...(15) Violated in 0 structures by 0.00 A. Peak 8427 from aliabs.peaks (0.77, 2.54, 31.81 ppm; 3.37 A increased from 3.00 A): 1 out of 6 assignments used, quality = 0.64: QD2 LEU 95 + HG3 MET 68 OK 64 68 100 93 2.9-3.3 8428/1.8=52, 10095=42...(14) QD2 LEU 72 - HG3 MET 68 far 0 83 0 - 4.3-4.5 QD1 LEU 72 - HG3 MET 68 far 0 100 0 - 6.9-7.1 QD2 LEU 108 - HG3 MET 68 far 0 96 0 - 8.0-8.4 QG2 VAL 73 - HG3 MET 68 far 0 100 0 - 8.6-8.8 QD1 LEU 108 - HG3 MET 68 far 0 99 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 8428 from aliabs.peaks (0.78, 2.43, 31.81 ppm; 3.91 A increased from 3.30 A): 1 out of 6 assignments used, quality = 0.92: QD2 LEU 95 + HG2 MET 68 OK 92 92 100 100 3.7-3.9 8427/1.8=85, 9076=78...(18) QD2 LEU 72 - HG2 MET 68 far 0 98 0 - 4.9-5.1 QD1 LEU 72 - HG2 MET 68 far 0 96 0 - 7.5-7.7 QD2 LEU 108 - HG2 MET 68 far 0 76 0 - 8.3-8.7 QG2 VAL 73 - HG2 MET 68 far 0 98 0 - 8.6-8.7 QG2 THR 74 - HG2 MET 68 far 0 87 0 - 9.8-9.9 Violated in 1 structures by 0.00 A. Peak 8429 from aliabs.peaks (0.78, 1.82, 30.27 ppm; 3.97 A): 3 out of 14 assignments used, quality = 0.99: QD2 LEU 95 + HB3 MET 68 OK 92 92 100 100 1.9-2.0 8427/2.9=68, 8428/2.9=61...(17) QD2 LEU 72 + HB3 MET 68 OK 73 98 80 93 4.1-4.4 8424/4.2=58, 8430/1.8=40...(10) QG1 VAL 80 + HB VAL 80 OK 58 58 100 100 2.1-2.1 2.1=100 QD1 ILE 136 - HB VAL 80 far 0 88 0 - 6.0-6.2 QD1 LEU 79 - HB VAL 80 far 0 75 0 - 6.0-6.3 QD2 LEU 108 - HB3 MET 68 far 0 76 0 - 6.4-6.8 QD1 LEU 72 - HB3 MET 68 far 0 96 0 - 6.7-6.9 QD2 LEU 126 - HB VAL 80 far 0 58 0 - 6.7-7.1 QG2 VAL 73 - HB3 MET 68 far 0 98 0 - 6.9-7.0 QG2 THR 74 - HB VAL 80 far 0 73 0 - 8.1-8.4 QG2 VAL 73 - HB VAL 80 far 0 86 0 - 8.2-8.4 QD1 LEU 108 - HB3 MET 68 far 0 89 0 - 8.2-8.5 QG2 THR 74 - HB3 MET 68 far 0 87 0 - 9.0-9.2 QD1 ILE 136 - HB2 ARG 141 far 0 98 0 - 9.3-11.2 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 6 assignments used, quality = 1.00: QD2 LEU 95 + HB2 MET 68 OK 98 99 100 99 1.9-2.0 8427/2.9=53, 8428/2.9=43...(17) QD2 LEU 72 + HB2 MET 68 OK 87 100 100 87 2.6-3.0 8424/1965=56...(10) QD1 LEU 72 - HB2 MET 68 far 0 81 0 - 5.3-5.6 QG2 VAL 73 - HB2 MET 68 far 0 87 0 - 6.7-6.8 QD1 LEU 108 - HB2 MET 68 far 0 68 0 - 8.3-8.5 QG2 THR 74 - HB2 MET 68 far 0 98 0 - 8.7-8.9 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 4.5-4.9 ~8425=93, 2.1/9913=93...(17) QG2 VAL 71 - HB3 PRO 33 far 0 67 0 - 10.0-11.1 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 - 6.1-6.2 QD1 LEU 66 - HG3 MET 68 far 0 100 0 - 8.3-8.7 Violated in 20 structures by 1.42 A. Peak 8435 from aliabs.peaks (0.23, 2.54, 31.81 ppm; 5.81 A increased from 5.16 A): 1 out of 1 assignment used, quality = 0.93: QG2 VAL 71 + HG3 MET 68 OK 93 93 100 100 5.4-5.8 8426/1996=97...(18) Violated in 0 structures by 0.00 A. Peak 8436 from aliabs.peaks (0.88, 3.86, 55.29 ppm; 4.18 A): 2 out of 7 assignments used, quality = 0.87: QG2 ILE 101 + HA ALA 104 OK 65 65 100 100 2.1-2.9 10181/2.1=94, 9169=86...(24) QD1 ILE 101 + HA ALA 104 OK 63 63 100 100 3.3-4.0 3.1/9169=65...(21) QD1 LEU 97 - HA ALA 104 far 3 62 5 - 4.4-5.5 QD1 LEU 64 - HA MET 68 far 0 89 0 - 6.2-6.9 QD1 LEU 64 - HA ALA 104 far 0 54 0 - 6.6-7.8 QD1 LEU 97 - HA MET 68 far 0 97 0 - 8.3-8.7 QG2 ILE 56 - HA MET 68 far 0 100 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 8437 from aliabs.peaks (0.78, 3.86, 55.29 ppm; 3.82 A): 3 out of 12 assignments used, quality = 1.00: QD2 LEU 72 + HA MET 68 OK 94 95 100 100 3.1-3.3 8424/1992=71...(13) QD2 LEU 95 + HA MET 68 OK 84 85 100 99 3.7-3.8 8427/3.7=53, 8466/3.6=50...(20) QD1 LEU 108 + HA ALA 104 OK 56 59 95 100 3.5-4.2 9196/2.1=79, ~9201=42...(13) QD2 LEU 108 - HA ALA 104 far 0 50 0 - 4.4-4.7 QD1 LEU 72 - HA MET 68 far 0 99 0 - 5.7-5.9 QG2 VAL 73 - HA MET 68 far 0 100 0 - 6.8-6.9 QG2 THR 74 - HA MET 68 far 0 78 0 - 7.3-7.5 QD2 LEU 108 - HA MET 68 far 0 85 0 - 8.0-8.5 QD2 LEU 95 - HA ALA 104 far 0 50 0 - 9.0-9.7 QG2 VAL 73 - HA ALA 104 far 0 66 0 - 9.3-9.8 QD1 LEU 79 - HA ALA 104 far 0 47 0 - 9.6-10.0 QD1 LEU 108 - HA MET 68 far 0 95 0 - 9.7-9.9 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 3 assignments used, quality = 0.99: QG1 VAL 71 + HA MET 68 OK 99 99 100 100 3.7-3.8 2.1/8506=89, 2.1/2085=79...(13) QD1 LEU 66 - HA MET 68 far 0 90 0 - 7.5-7.7 QG2 ILE 58 - HA ALA 104 far 0 54 0 - 9.3-9.8 Violated in 0 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 2.5-2.9 8506=87, 2.1/2085=71...(16) Violated in 0 structures by 0.00 A. Peak 8444 from aliabs.peaks (2.99, 3.86, 55.29 ppm; 5.50 A increased from 5.18 A): 1 out of 2 assignments used, quality = 0.97: HA VAL 71 + HA MET 68 OK 97 97 100 100 5.2-5.3 3.2/8506=98, 2.9/6719=96...(8) HB2 ASP 30 - HA MET 68 far 4 87 5 - 5.5-7.5 Violated in 0 structures by 0.00 A. Peak 8445 from aliabs.peaks (3.03, 2.54, 31.81 ppm; 6.08 A): 1 out of 2 assignments used, quality = 0.99: HB3 ASP 65 + HG3 MET 68 OK 99 99 100 100 3.3-3.8 11480/2.9=92...(15) HB2 PHE 67 - HG3 MET 68 far 0 98 0 - 6.7-6.9 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 6 assignments used, quality = 0.93: HB3 ASP 65 + HG2 MET 68 OK 80 81 100 99 2.7-3.8 11480/2.9=48, ~11481=43...(16) HB3 ASP 30 + HG2 MET 68 OK 66 97 95 71 3.6-5.3 8450/3.3=46, 3.8/8418=12...(10) HB2 HIS 10 - HG2 MET 11 far 4 73 5 - 4.4-7.8 HB3 HIS 10 - HG2 MET 11 far 0 65 0 - 5.6-7.8 HE2 LYS 34 - HB3 PRO 33 far 0 98 0 - 5.7-7.1 HE3 LYS 34 - HB3 PRO 33 far 0 99 0 - 6.0-7.3 Violated in 0 structures by 0.00 A. Peak 8447 from aliabs.peaks (2.94, 2.43, 31.81 ppm; 5.27 A): 1 out of 6 assignments used, quality = 0.97: HB3 PHE 67 + HG2 MET 68 OK 97 97 100 100 3.2-3.4 2.6/8417=90...(13) HB2 ASP 30 - HG2 MET 68 poor 19 57 35 93 4.1-6.3 ~8450=50, 1.8/8446=43...(11) HE2 LYS 61 - HG2 MET 11 far 3 58 5 - 4.1-9.7 HB3 HIS 14 - HG2 MET 11 far 0 71 0 - 7.1-11.2 HB2 ASP 30 - HB3 PRO 33 far 0 56 0 - 9.7-10.9 HB3 TYR 27 - HB3 PRO 33 far 0 64 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 8450 from aliabs.peaks (3.07, 1.91, 15.03 ppm; 5.16 A increased from 4.86 A): 1 out of 3 assignments used, quality = 0.71: HB3 ASP 30 + QE MET 68 OK 71 100 100 71 4.0-5.2 2760=34, 8446/3.3=31...(6) HE3 LYS 34 - QE MET 68 far 0 93 0 - 8.9-11.6 HE2 LYS 34 - QE MET 68 far 0 87 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 8451 from aliabs.peaks (3.68, 1.91, 15.03 ppm; 5.59 A): 1 out of 2 assignments used, quality = 0.71: HA2 GLY 94 + QE MET 68 OK 71 71 100 100 3.0-3.9 1.8/8421=99...(9) HA THR 92 - QE MET 68 far 0 95 0 - 6.7-7.1 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 3.4-3.6 4.2/8425=81, 4.3/8426=75...(13) 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 1 assignment used, quality = 0.81: H VAL 71 + QE MET 68 OK 81 81 100 100 4.3-4.5 3.4/8454=100...(13) 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 3.6-3.8 8459/2.1=74...(18) QD PHE 23 - QD1 LEU 26 far 7 49 15 - 3.8-4.8 QD TYR 112 - QD1 LEU 26 far 0 58 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 8458 from aliabs.peaks (6.53, 1.18, 23.77 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.99: HZ3 TRP 88 + QD1 LEU 69 OK 99 100 100 99 2.7-3.1 8999/9894=66...(10) 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 = 0.98: QD TYR 112 + QD2 LEU 69 OK 98 99 100 99 1.9-2.0 8457/2.1=73, 4709/2.1=52...(14) QD PHE 23 - QD2 LEU 69 far 0 99 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 8461 from aliabs.peaks (3.19, 1.18, 23.77 ppm; 5.36 A): 1 out of 6 assignments used, quality = 0.49: HA LEU 39 + QD1 LEU 26 OK 49 52 100 94 4.4-5.3 3.8/8112=61, 822/9899=28...(9) HA VAL 73 - QD1 LEU 69 far 0 96 0 - 5.7-5.8 HD2 ARG 55 - QD1 LEU 26 far 0 50 0 - 7.7-10.6 HD3 ARG 55 - QD1 LEU 26 far 0 55 0 - 7.8-10.6 HG3 MET 46 - QD1 LEU 26 far 0 32 0 - 8.4-9.2 HB3 TYR 117 - QD1 LEU 69 far 0 65 0 - 9.7-10.2 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 96 100 100 2.7-2.9 8465/2.1=69, 4.0/8478=62...(12) HA THR 110 - QD2 LEU 69 far 0 98 0 - 6.9-7.5 HA ALA 104 - QD2 LEU 69 far 0 83 0 - 7.5-8.0 HD2 PRO 118 - QD2 LEU 69 far 0 60 0 - 8.6-9.0 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 1.9-2.6 2.7/8459=98, 4.0/9297=78...(17) HA VAL 73 - QD2 LEU 69 far 0 65 0 - 6.8-7.0 HB3 TYR 117 - QD2 LEU 69 far 0 96 0 - 7.5-7.9 HA LEU 39 - QD2 LEU 69 far 0 63 0 - 9.0-9.4 HD2 ARG 55 - QD2 LEU 69 far 0 68 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 8464 from aliabs.peaks (3.37, 1.02, 26.03 ppm; 6.35 A increased from 5.35 A): 2 out of 2 assignments used, quality = 0.81: HD2 PRO 57 + QD2 LEU 69 OK 59 99 100 59 5.6-6.2 8521/8478=39...(3) HD3 PRO 57 + QD2 LEU 69 OK 53 100 75 71 6.3-6.7 8370/8478=51...(3) Violated in 0 structures by 0.00 A. Peak 8465 from aliabs.peaks (3.82, 1.18, 23.77 ppm; 4.30 A): 1 out of 4 assignments used, quality = 0.88: HA LEU 66 + QD1 LEU 69 OK 88 89 100 99 4.0-4.3 8462/2.1=75, 1881/3.2=50...(12) HA LEU 66 - QD1 LEU 26 far 0 45 0 - 4.6-5.1 HA ALA 104 - QD1 LEU 69 far 0 71 0 - 7.0-7.5 HA THR 110 - QD1 LEU 69 far 0 100 0 - 8.8-9.3 Violated in 4 structures by 0.00 A. Peak 8468 from aliabs.peaks (0.78, 4.01, 58.18 ppm; 3.43 A): 2 out of 11 assignments used, quality = 1.00: QG2 VAL 73 + HA LEU 69 OK 98 100 100 98 3.2-3.3 8595/2037=52, 8573=46...(11) QD2 LEU 95 + HA LEU 69 OK 82 83 100 99 2.4-2.9 2.1/9066=53, 8733=50...(26) QD2 LEU 72 - HA LEU 69 far 0 93 0 - 4.2-4.5 QD2 LEU 108 - HA LEU 69 far 0 87 0 - 4.4-4.8 QD1 LEU 72 - HA LEU 69 far 0 99 0 - 5.8-6.0 QD1 LEU 108 - HA LEU 69 far 0 96 0 - 5.9-6.1 QG2 THR 74 - HA LEU 69 far 0 76 0 - 6.7-6.8 QD1 LEU 79 - HA LEU 69 far 0 78 0 - 6.7-7.1 QD1 LEU 79 - HA LYS 114 far 0 46 0 - 7.6-8.0 QD1 ILE 136 - HA LYS 114 far 0 68 0 - 8.6-9.0 QG2 THR 74 - HA GLU 122 far 0 72 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 8469 from aliabs.peaks (0.79, 1.38, 41.39 ppm; 5.11 A): 3 out of 8 assignments used, quality = 1.00: QD2 LEU 95 + HB2 LEU 69 OK 98 98 100 100 3.1-3.6 2.1/9073=92...(24) QG2 VAL 73 + HB2 LEU 69 OK 92 92 100 100 4.5-4.7 8471/3.0=85, 8595/3.2=80...(15) QD2 LEU 108 + HB2 LEU 69 OK 59 60 100 99 4.7-5.1 8477/3.2=92, 8473/3.2=45...(9) QD2 LEU 72 - HB2 LEU 69 far 0 100 0 - 6.0-6.3 QD1 LEU 108 - HB2 LEU 69 far 0 76 0 - 6.6-7.1 QD1 LEU 79 - HB2 LEU 69 far 0 97 0 - 7.2-7.6 QG2 THR 74 - HB2 LEU 69 far 0 96 0 - 7.5-7.7 QD1 LEU 72 - HB2 LEU 69 far 0 87 0 - 8.0-8.2 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 6 assignments used, quality = 1.00: QD2 LEU 95 + HB3 LEU 69 OK 99 99 100 100 4.2-4.7 8733/3.0=79, 8466/4.0=71...(23) QD1 LEU 95 + HB3 LEU 69 OK 71 71 100 100 4.6-4.9 9073/1.8=55, ~8733=51...(25) QD1 LEU 79 - HB3 LEU 69 far 0 99 0 - 6.0-6.5 QG2 THR 74 - HB3 LEU 69 far 0 100 0 - 6.3-6.5 QD2 LEU 72 - HB3 LEU 69 far 0 93 0 - 6.4-6.6 HG LEU 42 - HB3 LEU 69 far 0 81 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 8471 from aliabs.peaks (0.78, 1.86, 26.80 ppm; 4.34 A): 3 out of 8 assignments used, quality = 1.00: QG2 VAL 73 + HG LEU 69 OK 100 100 100 100 2.4-2.7 8597=100, 8595/2.1=92...(19) QD2 LEU 108 + HG LEU 69 OK 87 87 100 100 3.5-3.9 8477/2.1=96, 3504/2.1=79...(11) QD2 LEU 95 + HG LEU 69 OK 79 83 95 100 4.1-4.7 2143/2.1=54...(22) QD1 LEU 108 - HG LEU 69 far 0 96 0 - 4.9-5.3 QD1 LEU 79 - HG LEU 69 far 0 78 0 - 4.9-5.3 QD2 LEU 72 - HG LEU 69 far 0 93 0 - 6.5-6.8 QG2 THR 74 - HG LEU 69 far 0 76 0 - 6.9-7.1 QD1 LEU 72 - HG LEU 69 far 0 99 0 - 7.5-7.8 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 6.6-6.9 8717/8460=90...(3) QD1 LEU 66 + HG LEU 69 OK 73 73 100 100 4.6-5.0 8478/2.1=99...(11) QD2 LEU 64 + HG LEU 69 OK 63 63 100 100 4.2-4.6 10918/3.0=89...(12) QD1 LEU 126 - HG LEU 69 far 0 78 0 - 8.6-9.4 QD1 LEU 132 - HG LEU 69 far 0 73 0 - 9.0-9.4 QD1 ILE 56 - HG LEU 69 far 0 76 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 8473 from aliabs.peaks (0.75, 1.18, 23.77 ppm; 2.65 A): 1 out of 8 assignments used, quality = 0.94: QD2 LEU 108 + QD1 LEU 69 OK 94 100 100 94 1.9-2.2 3504=77, 8477/2.1=45...(14) QG2 VAL 73 - QD1 LEU 69 far 0 87 0 - 3.2-3.3 QD1 LEU 108 - QD1 LEU 69 far 0 97 0 - 3.3-3.7 QD1 LEU 72 - QD1 LEU 69 far 0 92 0 - 5.9-6.1 QD1 LEU 87 - QD1 LEU 69 far 0 60 0 - 7.8-8.6 QD2 LEU 108 - QD1 LEU 26 far 0 57 0 - 8.3-8.8 QG2 VAL 73 - QD1 LEU 26 far 0 44 0 - 9.2-9.6 QD1 ILE 136 - QD1 LEU 69 far 0 81 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 8474 from aliabs.peaks (0.61, 1.18, 23.77 ppm; 4.46 A increased from 4.19 A): 2 out of 6 assignments used, quality = 0.99: QD1 LEU 66 + QD1 LEU 69 OK 99 99 100 100 4.2-4.7 8478/2.1=89...(13) QD1 LEU 66 + QD1 LEU 26 OK 55 55 100 100 3.9-4.4 2.1/9899=86...(18) QG1 VAL 71 - QD1 LEU 69 far 0 90 0 - 6.8-7.0 QD2 LEU 79 - QD1 LEU 69 far 0 65 0 - 7.1-7.3 QD1 LEU 132 - QD1 LEU 69 far 0 99 0 - 8.8-9.3 QG1 VAL 71 - QD1 LEU 26 far 0 47 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 8477 from aliabs.peaks (0.75, 1.02, 26.03 ppm; 3.12 A): 1 out of 6 assignments used, quality = 0.92: QD2 LEU 108 + QD2 LEU 69 OK 92 97 100 94 2.4-3.1 8473/2.1=74, 10175=35...(12) QG2 VAL 73 - QD2 LEU 69 far 0 73 0 - 3.6-3.9 QD1 LEU 108 - QD2 LEU 69 far 0 90 0 - 4.4-4.8 QD1 LEU 72 - QD2 LEU 69 far 0 81 0 - 7.8-8.0 QD1 ILE 136 - QD2 LEU 69 far 0 65 0 - 8.9-9.4 QD1 LEU 87 - QD2 LEU 69 far 0 76 0 - 9.1-10.0 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 = 0.75: QD1 LEU 66 + QD2 LEU 69 OK 75 85 100 89 2.3-2.7 4.0/8462=27, 9889=26...(19) QD2 LEU 79 - QD2 LEU 69 far 0 90 0 - 5.7-6.0 QD1 ILE 56 - QD2 LEU 69 far 0 63 0 - 6.6-7.6 QD1 LEU 132 - QD2 LEU 69 far 0 85 0 - 7.9-8.3 QG1 VAL 71 - QD2 LEU 69 far 0 65 0 - 8.0-8.2 QD1 LEU 126 - QD2 LEU 69 far 0 65 0 - 8.4-9.1 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 2.5-3.4 9371=78, 9399/2.9=65...(17) QD2 LEU 69 - HA TYR 70 far 0 76 0 - 5.2-5.4 QD1 LEU 29 - HA TYR 70 far 0 85 0 - 8.1-8.7 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 3.4-3.7 2.1/2060=71, 8574=64...(12) QG2 THR 74 + HA TYR 70 OK 83 85 100 98 3.1-3.3 6779/6771=55, 8761=49...(12) QD1 LEU 79 - HA TYR 70 far 0 87 0 - 5.6-6.2 QD2 LEU 95 - HA TYR 70 far 0 90 0 - 6.3-6.7 QD2 LEU 72 - HA TYR 70 far 0 97 0 - 6.3-6.5 QD2 LEU 126 - HA TYR 70 far 0 68 0 - 7.1-8.6 QD1 LEU 72 - HA TYR 70 far 0 97 0 - 7.3-7.5 QD2 LEU 108 - HA TYR 70 far 0 78 0 - 7.6-8.0 QD1 LEU 108 - HA TYR 70 far 0 90 0 - 8.7-9.0 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 2.7-3.4 2.1/9376=92, 9373=89...(16) QD2 LEU 69 - HB2 TYR 70 far 0 63 0 - 6.0-6.3 QD1 LEU 29 - HB2 TYR 70 far 0 93 0 - 6.4-8.2 HG3 ARG 35 - HB2 TYR 70 far 0 60 0 - 8.5-13.2 HB2 LEU 39 - HB2 TYR 70 far 0 96 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 8485 from aliabs.peaks (0.99, 2.73, 38.83 ppm; 6.26 A): 2 out of 6 assignments used, quality = 0.97: QD1 LEU 116 + HB3 TYR 70 OK 93 93 100 100 1.8-2.4 8484/1.8=99, 8479/3.0=97...(17) QD2 LEU 69 + HB3 TYR 70 OK 57 63 100 90 5.3-5.6 4.8/6712=88, 3.2/10447=8...(4) QD1 LEU 29 - HB3 TYR 70 far 0 93 0 - 6.7-7.9 QG2 THR 51 - HB2 ASN 54 far 0 38 0 - 7.8-10.4 HB2 LEU 39 - HB3 TYR 70 far 0 96 0 - 9.7-10.8 HG3 ARG 35 - HB3 TYR 70 far 0 60 0 - 9.7-12.4 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 4.1-4.2 2.2/8492=72...(12) 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 - 7.2-7.6 H LYS 76 - HA TYR 70 far 0 65 0 - 7.3-7.5 HZ2 TRP 88 - HA TYR 70 far 0 99 0 - 8.6-9.2 Violated in 20 structures by 1.42 A. Peak 8496 from aliabs.peaks (0.77, 2.98, 66.89 ppm; 4.19 A): 1 out of 14 assignments used, quality = 0.71: QG2 THR 74 + HA VAL 71 OK 71 71 100 100 3.6-3.8 9955=85, 3.0/8503=76...(9) QD2 LEU 72 - HA VAL 71 far 0 90 0 - 4.6-4.8 QG2 VAL 73 - HA VAL 82 far 0 58 0 - 5.4-5.8 QD1 LEU 72 - HA VAL 71 far 0 100 0 - 5.8-5.9 QD1 LEU 79 - HA VAL 82 far 0 35 0 - 5.9-6.2 QG2 VAL 73 - HA VAL 71 far 0 100 0 - 6.3-6.5 QD2 LEU 95 - HA VAL 71 far 0 78 0 - 7.0-7.2 QD1 LEU 108 - HA VAL 82 far 0 53 0 - 7.4-7.8 QD1 LEU 72 - HA VAL 82 far 0 57 0 - 7.8-8.4 QG2 THR 74 - HA VAL 82 far 0 34 0 - 8.6-8.8 QD1 ILE 136 - HA VAL 82 far 0 58 0 - 8.7-8.8 QD2 LEU 108 - HA VAL 82 far 0 47 0 - 9.0-9.4 QD1 LEU 79 - HA VAL 71 far 0 73 0 - 9.3-9.8 QD2 LEU 72 - HA VAL 82 far 0 47 0 - 9.6-10.1 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 2.2-5.5 1.8/8886=100...(35) Violated in 0 structures by 0.00 A. Peak 8501 from aliabs.peaks (3.14, 2.98, 66.89 ppm; 3.48 A): 0 out of 5 assignments used, quality = 0.00: HB2 TYR 70 - HA VAL 71 far 0 99 0 - 4.4-5.1 HA LEU 79 - HA VAL 82 far 0 58 0 - 5.8-5.9 HA VAL 80 - HA VAL 82 far 0 54 0 - 6.7-6.7 HD2 ARG 109 - HA VAL 82 far 0 29 0 - 9.7-11.1 HA LEU 79 - HA VAL 71 far 0 100 0 - 9.8-10.1 Violated in 20 structures by 0.80 A. Peak 8502 from aliabs.peaks (3.84, 2.98, 66.89 ppm; 4.90 A): 2 out of 5 assignments used, quality = 0.80: HA LEU 72 + HA VAL 71 OK 68 68 100 100 4.7-4.8 4.9=100 HA MET 68 + HA VAL 71 OK 37 83 45 100 5.2-5.3 8506/2093=94...(8) HA LEU 66 - HA VAL 71 far 0 100 0 - 9.0-9.3 HA LEU 72 - HA VAL 82 far 0 32 0 - 9.2-9.7 HB2 SER 127 - HA VAL 82 far 0 57 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 8504 from aliabs.peaks (2.75, 0.25, 22.30 ppm; 4.95 A increased from 4.17 A): 1 out of 5 assignments used, quality = 0.83: HB3 TYR 70 + QG2 VAL 71 OK 83 83 100 100 4.3-4.9 1.8/8505=87, 4.4/2092=78...(13) HB2 PHE 38 - QG2 VAL 71 far 0 87 0 - 5.3-5.8 HB3 GLU 120 - QG2 VAL 71 far 0 76 0 - 7.7-9.9 HE2 LYS 76 - QG2 VAL 71 far 0 99 0 - 9.2-11.1 HB2 ASP 41 - QG2 VAL 71 far 0 73 0 - 9.4-11.2 Violated in 0 structures by 0.00 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 3.2-4.7 1.8/8504=73, 4.4/2092=72...(13) HA LEU 79 - QG2 VAL 71 far 0 97 0 - 9.9-10.3 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 2.5-2.9 8439=55, 2085/2.1=46...(15) HA LEU 72 - QG2 VAL 71 far 0 68 0 - 5.4-5.4 HA LEU 66 - QG2 VAL 71 far 0 100 0 - 6.7-6.9 HA LYS 36 - QG2 VAL 71 far 0 83 0 - 8.9-9.9 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 99 3.7-3.8 3.7/8524=72, 4.9/8506=62...(14) HA PHE 38 - QG2 VAL 71 far 0 99 0 - 7.1-7.7 HA GLU 120 - QG2 VAL 71 far 0 96 0 - 8.1-8.6 HA LYS 76 - QG2 VAL 71 far 0 83 0 - 9.8-10.0 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 LEU 72 + QG1 VAL 71 OK 100 100 100 100 3.2-3.5 2142/8515=59...(19) HA MET 68 + QG1 VAL 71 OK 80 100 80 100 3.7-3.8 8438=78, 8506/2.1=76...(13) HA LEU 66 - QG1 VAL 71 far 0 73 0 - 8.6-8.8 Violated in 0 structures by 0.00 A. Peak 8510 from aliabs.peaks (3.98, 0.59, 20.28 ppm; 5.63 A increased from 5.00 A): 2 out of 3 assignments used, quality = 1.00: HA GLU 75 + QG1 VAL 71 OK 100 100 100 100 5.1-5.5 3.0/9894=89...(7) HA3 GLY 94 + QG1 VAL 71 OK 24 68 35 99 5.6-6.4 8421/8425=84...(4) HA LEU 69 - QG1 VAL 71 far 0 73 0 - 6.2-6.4 Violated in 0 structures by 0.00 A. Peak 8512 from aliabs.peaks (2.30, 0.59, 20.28 ppm; 4.36 A increased from 3.87 A): 1 out of 4 assignments used, quality = 0.97: HG3 GLU 75 + QG1 VAL 71 OK 97 97 100 99 4.0-4.2 8643=67, 3.0/9894=62...(9) HG2 GLU 90 - QG1 VAL 71 far 0 68 0 - 7.6-10.8 HG2 GLU 120 - QG1 VAL 71 far 0 90 0 - 8.3-10.2 HG3 GLU 120 - QG1 VAL 71 far 0 97 0 - 9.1-10.6 Violated in 0 structures by 0.00 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 - 5.1-5.4 Violated in 20 structures by 1.29 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 2.8-3.0 8425=99, 8426/2.1=73...(17) HB3 LEU 69 - QG1 VAL 71 far 0 99 0 - 7.5-7.6 HB3 LYS 93 - QG1 VAL 71 far 0 78 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 8515 from aliabs.peaks (0.78, 0.59, 20.28 ppm; 3.19 A): 1 out of 9 assignments used, quality = 0.95: QD2 LEU 72 + QG1 VAL 71 OK 95 96 100 100 2.4-2.8 8424/8425=55...(19) QD1 LEU 72 - QG1 VAL 71 far 0 98 0 - 3.5-3.8 QG2 THR 74 - QG1 VAL 71 far 0 81 0 - 5.1-5.2 QD2 LEU 95 - QG1 VAL 71 far 0 87 0 - 5.5-5.7 QG2 VAL 73 - QG1 VAL 71 far 0 99 0 - 6.3-6.5 QD2 LEU 126 - QG1 VAL 71 far 0 63 0 - 7.0-8.2 QD2 LEU 108 - QG1 VAL 71 far 0 83 0 - 8.8-9.2 QD1 LEU 79 - QG1 VAL 71 far 0 83 0 - 9.3-9.6 QD1 LEU 108 - QG1 VAL 71 far 0 93 0 - 9.6-9.8 Violated in 0 structures by 0.00 A. Peak 8516 from aliabs.peaks (0.79, 0.25, 22.30 ppm; 4.09 A increased from 3.45 A): 1 out of 9 assignments used, quality = 1.00: QD2 LEU 72 + QG2 VAL 71 OK 100 100 100 100 3.9-4.1 8515/2.1=89, 10999=85...(18) QG2 THR 74 - QG2 VAL 71 far 0 96 0 - 4.6-4.8 QD2 LEU 95 - QG2 VAL 71 far 0 98 0 - 5.3-5.5 QD1 LEU 72 - QG2 VAL 71 far 0 87 0 - 5.5-5.7 QG2 VAL 73 - QG2 VAL 71 far 0 92 0 - 6.2-6.4 QD2 LEU 126 - QG2 VAL 71 far 0 85 0 - 7.6-8.8 QD2 LEU 108 - QG2 VAL 71 far 0 60 0 - 8.6-8.9 QD1 LEU 79 - QG2 VAL 71 far 0 97 0 - 8.8-9.4 QD1 LEU 108 - QG2 VAL 71 far 0 76 0 - 9.7-10.0 Violated in 1 structures by 0.00 A. Peak 8517 from aliabs.peaks (0.99, 0.25, 22.30 ppm; 5.61 A increased from 4.99 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 116 + QG2 VAL 71 OK 93 93 100 100 5.0-5.6 8494/2092=80...(9) QD1 LEU 29 + QG2 VAL 71 OK 86 93 100 92 4.9-5.6 8407/9904=46...(7) HG3 ARG 35 - QG2 VAL 71 far 0 60 0 - 6.2-8.2 QD2 LEU 69 - QG2 VAL 71 far 0 63 0 - 6.9-7.2 HB2 LEU 39 - QG2 VAL 71 far 0 96 0 - 8.5-9.3 Violated in 0 structures by 0.00 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 - 6.2-6.6 HB2 LEU 72 - QG2 VAL 71 far 0 73 0 - 6.5-6.6 HG2 LYS 76 - QG2 VAL 71 far 0 99 0 - 8.3-8.6 HG LEU 64 - QG2 VAL 71 far 0 99 0 - 9.2-9.7 QG2 THR 92 - QG2 VAL 71 far 0 100 0 - 9.7-9.9 Violated in 20 structures by 0.86 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 3.2-3.4 8426=99, 8425/2.1=81...(15) HB3 LEU 69 - QG2 VAL 71 far 0 93 0 - 5.9-6.2 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 3.6-4.2 2.3/10592=76...(11) HD3 PRO 57 + QD1 LEU 66 OK 75 76 100 99 4.3-4.8 2.3/10592=76...(13) HD3 ARG 109 - QD1 LEU 66 far 0 78 0 - 8.7-10.9 HB3 PHE 38 - QD1 LEU 66 far 0 100 0 - 8.8-9.8 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 4.0-4.2 8483=84, 6722/2092=78...(15) Violated in 4 structures by 0.01 A. Peak 8523 from aliabs.peaks (7.07, 0.25, 22.30 ppm; 3.50 A): 2 out of 3 assignments used, quality = 0.99: QD TYR 70 + QG2 VAL 71 OK 91 99 100 92 2.3-3.0 2.6/8505=39, 2.6/8504=33...(10) QE PHE 67 + QG2 VAL 71 OK 84 89 100 95 2.0-3.2 2.2/8525=60, 2.2/8524=59...(13) H MET 68 - QG2 VAL 71 far 0 68 0 - 4.0-4.4 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 2.0-3.5 8414/8426=51...(14) H LYS 76 - QG2 VAL 71 far 0 98 0 - 7.8-7.9 Violated in 0 structures by 0.00 A. Peak 8525 from aliabs.peaks (6.97, 0.25, 22.30 ppm; 3.70 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 38 - QG2 VAL 71 far 0 100 0 - 4.7-5.1 QE PHE 43 - QG2 VAL 71 far 0 97 0 - 8.7-9.4 Violated in 20 structures by 1.11 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 3.4-4.5 ~8525=80, ~8524=79...(10) QD TYR 70 + QG1 VAL 71 OK 87 87 100 100 4.4-4.9 2.2/4698=71, 5.0/6731=69...(11) 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 = 0.81: QD PHE 38 + QG1 VAL 71 OK 81 96 95 89 6.9-7.2 ~11641=83, 11387/6731=34 Violated in 20 structures by 0.17 A. Peak 8529 from aliabs.peaks (6.78, 0.59, 20.28 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.42: QE TYR 112 + QG1 VAL 71 OK 42 92 55 84 7.0-7.3 8489/9907=60...(3) Violated in 20 structures by 0.30 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 2.9-3.1 8541/3.1=90, 8537/1.8=86...(28) 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 2.1-2.6 8536/1.8=100...(46) HB2 LEU 108 - HB3 LEU 72 far 0 100 0 - 7.8-8.1 QD2 LEU 29 - HB3 LEU 72 far 0 100 0 - 8.9-9.5 HB2 LEU 64 - HB3 LEU 72 far 0 99 0 - 9.8-11.2 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 2.2-2.7 3.3/8537=69, 8535/1.8=58...(47) HB2 LEU 108 - HB2 LEU 72 far 0 100 0 - 7.8-8.2 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 1.8-1.9 8541/3.1=86, 8534/1.8=84...(28) 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 3.7-3.8 8990=100, 8577/3.6=69...(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 1 assignment used, quality = 1.00: QG2 ILE 91 + HA LEU 72 OK 100 100 100 100 4.4-4.6 2989/8990=78...(27) 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 2 assignments used, quality = 0.99: QD1 ILE 91 + QD1 LEU 72 OK 99 99 100 100 2.8-3.2 8542/2.1=49...(31) QD1 ILE 91 - QD1 LEU 108 far 0 97 0 - 4.8-5.0 Violated in 0 structures by 0.00 A. Peak 8543 from aliabs.peaks (2.76, 0.79, 22.25 ppm; 4.69 A increased from 3.95 A): 1 out of 24 assignments used, quality = 0.68: HG3 MET 113 + QD1 LEU 79 OK 68 68 100 100 3.8-4.7 8725/2.1=87, ~9326=66...(24) HE2 LYS 76 - QD2 LEU 72 far 0 100 0 - 5.4-7.6 HB2 ASN 96 - QD2 LEU 95 far 0 47 0 - 5.9-6.2 HE3 LYS 76 - QD2 LEU 72 far 0 100 0 - 6.6-8.1 HG3 MET 113 - QG1 VAL 80 far 0 42 0 - 7.2-7.7 HE2 LYS 76 - QD2 LEU 95 far 0 57 0 - 7.3-9.6 HG3 GLN 111 - QD1 LEU 79 far 0 48 0 - 7.6-8.0 HB2 ASN 96 - QD2 LEU 72 far 0 90 0 - 7.6-8.2 HB3 ASP 137 - QG1 VAL 80 far 0 48 0 - 7.6-8.2 HB3 TYR 119 - QG2 THR 74 far 0 71 0 - 7.7-8.2 HE3 LYS 76 - QD2 LEU 95 far 0 58 0 - 8.2-10.2 HE3 LYS 76 - QD2 LEU 126 far 0 66 0 - 8.3-10.4 HE2 LYS 76 - QG2 THR 74 far 0 93 0 - 8.5-9.6 HE2 LYS 114 - QD1 LEU 79 far 0 75 0 - 8.6-10.6 HB2 PHE 38 - QG2 THR 74 far 0 92 0 - 8.7-9.4 HE3 LYS 76 - QG2 THR 74 far 0 94 0 - 8.8-9.9 HG3 GLN 111 - QD2 LEU 95 far 0 35 0 - 8.8-10.0 HE3 LYS 76 - QD1 LEU 79 far 0 75 0 - 9.1-10.8 HE2 LYS 76 - QD1 LEU 79 far 0 74 0 - 9.2-10.1 HG3 MET 113 - QG2 THR 74 far 0 86 0 - 9.3-10.0 HE2 LYS 76 - QD2 LEU 126 far 0 65 0 - 9.3-10.3 HB3 TYR 119 - QD1 LEU 79 far 0 54 0 - 9.7-10.3 HB2 PHE 38 - QD2 LEU 72 far 0 99 0 - 9.8-10.4 HB2 PHE 38 - QD2 LEU 95 far 0 56 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 8544 from aliabs.peaks (2.75, 0.77, 26.47 ppm; 5.18 A): 2 out of 8 assignments used, quality = 0.90: HE2 LYS 76 + QD1 LEU 72 OK 76 99 100 76 2.8-5.1 8983/8541=48...(8) HE3 LYS 76 + QD1 LEU 72 OK 59 96 85 73 4.0-5.7 8983/8541=36...(10) HE3 LYS 76 - QD1 LEU 108 far 0 92 0 - 7.6-9.7 HE2 LYS 76 - QD1 LEU 108 far 0 97 0 - 7.8-9.3 HB3 TYR 70 - QD1 LEU 72 far 0 81 0 - 8.7-9.0 HB2 ASN 96 - QD1 LEU 72 far 0 100 0 - 9.2-9.8 HB3 TYR 70 - QD1 LEU 108 far 0 77 0 - 9.9-10.3 HE2 LYS 114 - QD1 LEU 108 far 0 90 0 - 10.0-13.2 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 3.4-3.9 8553/2.1=78, 2.2/8552=76...(19) Violated in 0 structures by 0.00 A. Peak 8552 from aliabs.peaks (6.82, 0.12, 19.46 ppm; 4.66 A increased from 4.14 A): 2 out of 3 assignments used, quality = 1.00: H LYS 76 + QG1 VAL 73 OK 100 100 100 100 4.5-4.6 8823/8585=74...(15) HZ2 TRP 88 + QG1 VAL 73 OK 70 83 85 100 4.7-5.1 8554/2.1=75, ~8556=56...(19) QD PHE 67 - QG1 VAL 73 far 0 83 0 - 9.0-9.5 Violated in 0 structures by 0.00 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 2.6-3.2 2.2/8554=69, 8551/2.1=63...(15) QD TYR 112 - QD2 LEU 108 far 0 80 0 - 4.7-5.4 Violated in 0 structures by 0.00 A. Peak 8554 from aliabs.peaks (6.83, 0.77, 23.82 ppm; 4.43 A increased from 3.94 A): 1 out of 6 assignments used, quality = 0.97: HZ2 TRP 88 + QG2 VAL 73 OK 97 97 100 99 4.0-4.5 2.5/8556=79, 4.3/8555=57...(14) H LYS 76 - QG2 VAL 73 far 0 98 0 - 5.3-5.4 HZ2 TRP 88 - QD2 LEU 108 far 0 75 0 - 5.8-6.2 QD PHE 67 - QG2 VAL 73 far 0 97 0 - 8.1-8.6 QD PHE 67 - QD2 LEU 108 far 0 75 0 - 9.4-9.7 H LYS 76 - QD2 LEU 108 far 0 76 0 - 9.9-10.4 Violated in 2 structures by 0.01 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 2.0-2.4 2.4/8556=69...(14) HZ3 TRP 88 + QD2 LEU 108 OK 67 67 100 100 3.3-3.8 9916/2.1=65...(21) QE TYR 117 - QG2 VAL 73 far 0 85 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 8556 from aliabs.peaks (6.45, 0.77, 23.82 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.83: HH2 TRP 88 + QG2 VAL 73 OK 83 83 100 100 2.2-2.7 2.4/8555=81, 2.5/8554=67...(13) HH2 TRP 88 - QD2 LEU 108 far 0 60 0 - 4.8-5.2 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 2.3-2.7 8692=99, 6834/8681=91...(16) H VAL 71 - HA THR 74 far 0 87 0 - 7.2-7.3 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 3.3-3.5 8703=89, 3.0/8570=85...(11) H LEU 116 - QG1 VAL 73 far 0 73 0 - 6.9-7.4 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): 1 out of 1 assignment used, quality = 0.20: HA TYR 117 + QG1 VAL 73 OK 20 100 100 20 6.0-6.3 3887/8588=18 Violated in 0 structures by 0.00 A. Peak 8566 from aliabs.peaks (4.30, 0.12, 19.46 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.78: HA3 GLY 78 + QG1 VAL 73 OK 78 78 100 100 2.7-4.0 1.8/8570=95, 3.0/8561=69...(10) HA PRO 118 - QG1 VAL 73 far 0 100 0 - 9.2-9.7 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 6.3-6.5 8931/10653=93...(10) HA LYS 76 + QG1 VAL 73 OK 73 73 100 100 6.4-6.5 3.6/8675=88, ~6802=73...(16) HA GLU 120 + QG1 VAL 73 OK 40 90 100 45 6.1-6.7 8618/9948=38, 4299/10249=9 HA CYS 121 - QG1 VAL 73 far 0 100 0 - 7.5-8.0 HA PHE 67 - QG1 VAL 73 far 0 76 0 - 8.5-8.8 HA3 GLY 125 - QG1 VAL 73 far 0 68 0 - 9.4-10.3 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 6.7-6.9 9988/10653=94...(7) HA THR 92 - QG1 VAL 73 far 0 96 0 - 9.0-9.2 Violated in 17 structures by 0.04 A. Peak 8569 from aliabs.peaks (3.40, 0.12, 19.46 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.96: HA THR 74 + QG1 VAL 73 OK 96 96 100 100 3.1-3.2 8604=87, 3.0/6778=72...(19) HB3 TYR 112 - QG1 VAL 73 far 0 97 0 - 4.7-5.1 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 = 0.61: HA2 GLY 78 + QG1 VAL 73 OK 61 68 95 94 2.5-3.8 1.8/8566=47, 3.0/8561=45...(9) HA VAL 80 - QG1 VAL 73 far 0 65 0 - 5.8-5.9 HD2 ARG 109 - QG1 VAL 73 far 0 99 0 - 7.3-8.2 HA ALA 105 - QG1 VAL 73 far 0 100 0 - 8.5-8.8 HA TYR 119 - QG1 VAL 73 far 0 100 0 - 9.6-10.0 Violated in 1 structures by 0.02 A. Peak 8571 from aliabs.peaks (4.08, 2.12, 30.80 ppm; 6.80 A): 2 out of 2 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 39 51 100 77 4.5-4.6 10694/10489=42...(6) 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 3.2-3.3 2037/8595=75...(11) HA LEU 69 + QD2 LEU 108 OK 64 67 100 95 4.4-4.8 3.9/8477=75...(5) HA MET 113 - QG2 VAL 73 far 0 99 0 - 7.0-7.3 HA GLU 75 - QG2 VAL 73 far 0 97 0 - 7.7-7.7 HB2 SER 103 - QD2 LEU 108 far 0 60 0 - 7.9-8.8 HB3 SER 103 - QD2 LEU 108 far 0 42 0 - 8.0-9.4 HA VAL 63 - QD2 LEU 108 far 0 39 0 - 8.1-8.4 HA MET 113 - QD2 LEU 108 far 0 79 0 - 9.1-9.4 HB3 SER 127 - QG2 VAL 73 far 0 100 0 - 9.5-10.0 HB3 SER 100 - QD2 LEU 108 far 0 60 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): 0 out of 6 assignments used, quality = 0.00: HA3 GLY 78 - QG2 VAL 73 far 0 78 0 - 5.3-6.5 HA ARG 89 - QD2 LEU 108 far 0 80 0 - 5.7-6.2 HA LEU 95 - QD2 LEU 108 far 0 46 0 - 6.7-7.2 HA ARG 89 - QG2 VAL 73 far 0 100 0 - 8.0-8.3 HA LEU 95 - QG2 VAL 73 far 0 65 0 - 8.5-9.0 HA SER 100 - QD2 LEU 108 far 0 80 0 - 9.0-10.3 Violated in 20 structures by 0.47 A. Peak 8576 from aliabs.peaks (2.75, 0.77, 23.82 ppm; 5.71 A): 1 out of 11 assignments used, quality = 0.73: HB3 TYR 70 + QG2 VAL 73 OK 73 73 100 100 5.2-5.4 3.0/8574=88...(9) HE2 LYS 76 - QG2 VAL 73 far 0 100 0 - 6.0-7.5 HB3 GLU 120 - QG2 VAL 73 far 0 65 0 - 6.3-7.5 HE3 LYS 76 - QG2 VAL 73 far 0 98 0 - 6.4-7.8 HG3 MET 113 - QG2 VAL 73 far 0 100 0 - 7.6-8.3 HE2 LYS 114 - QD2 LEU 108 far 0 74 0 - 8.2-11.8 HB3 TYR 70 - QD2 LEU 108 far 0 52 0 - 8.5-8.9 HE2 LYS 76 - QD2 LEU 108 far 0 80 0 - 8.5-10.4 HB2 ASN 96 - QD2 LEU 108 far 0 77 0 - 8.7-9.1 HB2 ASN 84 - QG2 VAL 73 far 0 63 0 - 8.8-9.3 HE3 LYS 76 - QD2 LEU 108 far 0 76 0 - 8.9-10.8 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 2.1-2.4 8985=83, 8593/2161=64...(39) 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 2.0-2.3 8804=74, 8585/2174=63...(38) QD2 LEU 132 - HA VAL 73 far 0 99 0 - 9.9-10.1 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 3.8-3.9 6759/3.0=83...(23) HG2 LYS 76 + HA VAL 73 OK 96 97 100 100 3.1-3.9 8800/8804=72...(11) QD1 LEU 69 - HA VAL 73 far 0 100 0 - 5.7-5.8 HB3 LEU 108 - HA VAL 73 far 0 92 0 - 7.9-8.4 QG2 THR 92 - HA VAL 73 far 0 85 0 - 8.1-8.2 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 3 assignments used, quality = 0.98: QG2 VAL 82 + QG1 VAL 73 OK 98 98 100 100 2.1-2.3 8797=92, 8594/2.1=59...(39) QD2 LEU 132 - QG1 VAL 73 far 0 85 0 - 6.3-6.4 HG2 LYS 114 - QG1 VAL 73 far 0 85 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 8586 from aliabs.peaks (0.33, 0.12, 19.46 ppm; 3.99 A increased from 3.75 A): 1 out of 2 assignments used, quality = 0.95: QD1 ILE 91 + QG1 VAL 73 OK 95 95 100 100 3.9-4.1 8977/2.1=89, 8978=79...(35) QD2 LEU 42 - QG1 VAL 73 far 0 83 0 - 7.9-8.3 Violated in 3 structures by 0.01 A. Peak 8587 from aliabs.peaks (0.63, 0.12, 19.46 ppm; 3.75 A): 2 out of 5 assignments used, quality = 0.91: QD1 LEU 126 + QG1 VAL 73 OK 77 78 100 98 3.4-3.9 10249=54, 6850/8562=49...(13) QD2 LEU 79 + QG1 VAL 73 OK 62 97 65 98 3.9-4.1 3.8/8715=50, 3.1/8591=50...(15) QD1 LEU 132 - QG1 VAL 73 far 0 73 0 - 5.3-5.5 QD1 LEU 66 - QG1 VAL 73 far 0 73 0 - 6.8-7.1 QD2 LEU 64 - QG1 VAL 73 far 0 63 0 - 7.2-7.7 Violated in 0 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 4.0-4.2 8970/2.1=96, 3.3/8586=75...(32) HB2 LEU 108 - QG1 VAL 73 far 0 99 0 - 6.1-6.4 Violated in 0 structures by 0.00 A. Peak 8589 from aliabs.peaks (1.17, 0.12, 19.46 ppm; 5.40 A increased from 4.32 A): 3 out of 6 assignments used, quality = 1.00: HG2 LYS 76 + QG1 VAL 73 OK 100 100 100 100 4.9-5.5 11055/8585=88...(19) QD1 LEU 69 + QG1 VAL 73 OK 97 97 100 100 5.3-5.5 8595/2.1=93, ~8597=78...(18) HB2 LEU 72 + QG1 VAL 73 OK 94 95 100 100 5.6-5.7 6759/2173=81...(17) HB3 LEU 108 - QG1 VAL 73 far 0 76 0 - 6.7-7.1 QG2 THR 92 - QG1 VAL 73 far 0 97 0 - 7.8-8.0 HG LEU 64 - QG1 VAL 73 far 0 85 0 - 9.1-10.1 Violated in 0 structures by 0.00 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 3.2-3.5 2.1/8585=90...(29) HB2 ARG 109 - QG1 VAL 73 far 0 99 0 - 6.5-8.4 HB2 LEU 69 - QG1 VAL 73 far 0 100 0 - 6.6-6.8 HG LEU 116 - QG1 VAL 73 far 0 78 0 - 6.7-7.3 HD3 LYS 76 - QG1 VAL 73 far 0 81 0 - 7.0-7.2 HG LEU 132 - QG1 VAL 73 far 0 100 0 - 8.4-8.6 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 = 0.94: HB3 LEU 79 + QG1 VAL 73 OK 94 96 100 99 3.7-3.9 3.0/8715=71, 3.6/8562=60...(15) HG3 LYS 76 - QG1 VAL 73 far 0 100 0 - 5.4-5.6 HG2 ARG 109 - QG1 VAL 73 far 0 71 0 - 6.1-7.5 HD2 LYS 76 - QG1 VAL 73 far 0 99 0 - 6.7-7.3 QB ALA 135 - QG1 VAL 73 far 0 100 0 - 6.9-7.2 HG3 LYS 85 - QG1 VAL 73 far 0 99 0 - 7.1-7.4 HD2 LYS 85 - QG1 VAL 73 far 0 60 0 - 7.9-9.6 HB2 LYS 123 - QG1 VAL 73 far 0 76 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 8592 from aliabs.peaks (1.85, 0.12, 19.46 ppm; 4.99 A): 2 out of 6 assignments used, quality = 1.00: HB3 LYS 76 + QG1 VAL 73 OK 99 99 100 100 4.0-4.2 8657/8585=74...(18) HG LEU 69 + QG1 VAL 73 OK 98 98 100 100 4.7-4.9 8597/2.1=93, ~8595=75...(16) HB3 LEU 126 - QG1 VAL 73 far 0 97 0 - 5.4-6.2 HB VAL 80 - QG1 VAL 73 far 0 78 0 - 6.2-6.3 HB3 MET 68 - QG1 VAL 73 far 0 63 0 - 9.0-9.1 HB3 LYS 85 - QG1 VAL 73 far 0 92 0 - 9.0-9.9 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 2.3-2.8 8977=99, 2989/8970=49...(31) QD1 ILE 91 - QD2 LEU 108 far 0 79 0 - 5.1-5.6 QD2 LEU 42 - QG2 VAL 73 far 0 95 0 - 7.7-8.0 QD2 LEU 42 - QD2 LEU 108 far 0 72 0 - 8.8-9.3 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 2.4-2.8 8585/2.1=76...(32) QG2 VAL 82 - QD2 LEU 108 far 0 76 0 - 6.3-6.7 QD2 LEU 132 - QG2 VAL 73 far 0 85 0 - 7.3-7.5 HG2 LYS 114 - QD2 LEU 108 far 0 62 0 - 8.4-10.7 HG2 LYS 114 - QG2 VAL 73 far 0 85 0 - 9.4-11.5 QD2 LEU 132 - QD2 LEU 108 far 0 62 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 8595 from aliabs.peaks (1.17, 0.77, 23.82 ppm; 3.19 A): 4 out of 15 assignments used, quality = 1.00: QD1 LEU 69 + QG2 VAL 73 OK 96 97 100 99 3.2-3.3 2.1/8597=49...(24) QG2 THR 92 + QD2 LEU 108 OK 73 74 100 99 1.8-2.0 9028=46, 9028/2.1=44...(24) QD1 LEU 69 + QD2 LEU 108 OK 72 74 100 98 1.9-2.2 8473=76, 2.1/8477=67...(16) HB3 LEU 108 + QD2 LEU 108 OK 54 54 100 100 3.1-3.2 3.2=100 HB2 LEU 72 - QG2 VAL 73 far 0 95 0 - 3.7-3.9 HG2 LYS 76 - QG2 VAL 73 far 0 100 0 - 4.6-5.3 HG LEU 64 - QD2 LEU 108 far 0 62 0 - 4.6-5.4 HB3 LEU 108 - QG2 VAL 73 far 0 76 0 - 5.0-5.3 QG2 THR 92 - QG2 VAL 73 far 0 97 0 - 5.8-5.9 HB2 LEU 72 - QD2 LEU 108 far 0 72 0 - 6.4-6.9 HG LEU 64 - QG2 VAL 73 far 0 85 0 - 7.0-8.1 QD1 LEU 26 - QD2 LEU 108 far 0 44 0 - 8.3-8.8 HG2 LYS 76 - QD2 LEU 108 far 0 80 0 - 8.4-9.4 QD1 LEU 26 - QG2 VAL 73 far 0 63 0 - 9.2-9.6 HG12 ILE 56 - QD2 LEU 108 far 0 64 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 8596 from aliabs.peaks (1.41, 0.77, 23.82 ppm; 3.94 A increased from 3.71 A): 1 out of 10 assignments used, quality = 0.89: HB VAL 82 + QG2 VAL 73 OK 89 89 100 100 3.4-3.9 2.1/8594=85...(30) HB2 LEU 69 - QG2 VAL 73 far 0 71 0 - 4.5-4.7 HB2 LEU 69 - QD2 LEU 108 far 0 50 0 - 4.7-5.1 HB2 ARG 109 - QG2 VAL 73 far 0 85 0 - 5.9-7.6 HG LEU 116 - QG2 VAL 73 far 0 100 0 - 6.1-6.8 HB2 ARG 109 - QD2 LEU 108 far 0 62 0 - 6.5-7.0 HB VAL 82 - QD2 LEU 108 far 0 65 0 - 7.4-7.8 HG LEU 116 - QD2 LEU 108 far 0 79 0 - 7.5-8.3 HD2 LYS 114 - QD2 LEU 108 far 0 67 0 - 9.2-10.3 HG3 LYS 93 - QD2 LEU 108 far 0 79 0 - 9.3-9.6 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 99 100 100 99 2.4-2.7 2.1/8595=75, 8471=54...(19) HG LEU 69 + QD2 LEU 108 OK 79 80 100 98 3.5-3.9 2.1/8477=82, 2.1/8473=72...(10) HB3 LYS 76 - QG2 VAL 73 far 0 100 0 - 4.6-4.8 HB3 LYS 93 - QD2 LEU 108 far 0 42 0 - 7.3-7.6 HB2 LYS 93 - QD2 LEU 108 far 0 62 0 - 7.8-8.2 HB3 LEU 126 - QG2 VAL 73 far 0 100 0 - 8.0-8.8 HB2 LYS 93 - QG2 VAL 73 far 0 85 0 - 8.8-9.4 HB3 LYS 93 - QG2 VAL 73 far 0 60 0 - 9.0-9.3 HB3 LYS 76 - QD2 LEU 108 far 0 80 0 - 9.0-9.6 HB3 LYS 85 - QG2 VAL 73 far 0 100 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 8600 from aliabs.peaks (3.43, 0.77, 23.82 ppm; 4.85 A): 1 out of 4 assignments used, quality = 0.85: HB3 TYR 112 + QG2 VAL 73 OK 85 85 100 100 4.2-4.5 2.7/8553=91, 4.5/8554=63...(11) HA THR 74 - QG2 VAL 73 far 0 87 0 - 5.4-5.4 HB3 TYR 112 - QD2 LEU 108 far 0 62 0 - 5.5-6.1 HD2 PRO 98 - QD2 LEU 108 far 0 79 0 - 6.2-6.9 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 2.0-2.4 9493=99, 9492/3.0=81...(17) QD2 LEU 79 - HA THR 74 far 0 99 0 - 7.6-7.8 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 3.1-3.2 6778/3.0=93, 8569=93...(19) 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 2.7-3.0 9492=98, 9493/3.0=66...(12) QD2 LEU 79 - HB THR 74 far 0 100 0 - 9.0-9.3 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 2.2-3.9 3.0/8692=94, 1.8/8609=89...(12) 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 2.4-3.9 1.8/8607=100...(14) Violated in 0 structures by 0.00 A. Peak 8611 from aliabs.peaks (2.74, 0.80, 22.30 ppm; 4.51 A): 4 out of 32 assignments used, quality = 0.99: HG3 MET 113 + QD1 LEU 79 OK 86 86 100 100 3.8-4.7 8725/2.1=78, ~9326=62...(24) HB3 TYR 70 + QG2 THR 74 OK 76 92 100 83 4.1-4.6 3.0/8480=67, 2.6/9933=27...(5) HB2 ASN 84 + QG1 VAL 80 OK 46 48 100 96 3.8-4.1 3.5/8765=50...(8) HB3 GLU 120 + QG2 THR 74 OK 27 87 35 87 3.7-5.2 3.0/8618=66, 3.6/9438=37...(7) HE2 LYS 76 - QD2 LEU 72 far 0 85 0 - 5.4-7.6 HB2 ASN 96 - QD2 LEU 95 far 0 67 0 - 5.9-6.2 HB3 GLU 120 - QD1 LEU 79 far 0 70 0 - 6.1-6.4 HB3 GLU 120 - QD2 LEU 126 far 0 70 0 - 6.5-7.8 HE3 LYS 76 - QD2 LEU 72 far 0 77 0 - 6.6-8.1 HB3 TYR 70 - QD2 LEU 95 far 0 56 0 - 6.7-7.3 HB3 TYR 70 - QD1 LEU 79 far 0 75 0 - 6.9-7.7 HB3 TYR 70 - QD2 LEU 72 far 0 82 0 - 7.1-7.6 HG3 MET 113 - QG1 VAL 80 far 0 63 0 - 7.2-7.7 HE2 LYS 76 - QD2 LEU 95 far 0 58 0 - 7.3-9.6 HB2 ASN 84 - QD1 LEU 79 far 0 68 0 - 7.5-8.0 HB2 ASN 96 - QD2 LEU 72 far 0 94 0 - 7.6-8.2 HB3 ASP 137 - QG1 VAL 80 far 0 54 0 - 7.6-8.2 HE3 LYS 76 - QD2 LEU 95 far 0 52 0 - 8.2-10.2 HB3 TYR 70 - QD2 LEU 126 far 0 76 0 - 8.3-9.9 HE3 LYS 76 - QD2 LEU 126 far 0 70 0 - 8.3-10.4 HE2 LYS 76 - QG2 THR 74 far 0 95 0 - 8.5-9.6 HE2 LYS 114 - QD1 LEU 79 far 0 66 0 - 8.6-10.6 HB3 GLU 120 - QG1 VAL 80 far 0 49 0 - 8.7-10.1 HB2 PHE 38 - QG2 THR 74 far 0 76 0 - 8.7-9.4 HE3 LYS 76 - QG2 THR 74 far 0 87 0 - 8.8-9.9 HE3 LYS 76 - QD1 LEU 79 far 0 70 0 - 9.1-10.8 HE2 LYS 76 - QD1 LEU 79 far 0 78 0 - 9.2-10.1 HG3 MET 113 - QG2 THR 74 far 0 100 0 - 9.3-10.0 HE2 LYS 76 - QD2 LEU 126 far 0 79 0 - 9.3-10.3 HB2 ASN 84 - QD2 LEU 126 far 0 68 0 - 9.4-9.9 HB2 PHE 38 - QD2 LEU 72 far 0 66 0 - 9.8-10.4 HB2 PHE 38 - QD2 LEU 95 far 0 43 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 8613 from aliabs.peaks (2.11, 0.80, 22.30 ppm; 3.82 A): 2 out of 21 assignments used, quality = 0.98: HB VAL 73 + QG2 THR 74 OK 96 98 100 98 3.3-3.5 6777/2196=63...(12) HB2 GLU 131 + QG1 VAL 80 OK 38 38 100 100 3.2-3.4 1.8/9557=53, 10404=48...(20) HB2 GLU 75 - QD2 LEU 72 far 0 77 0 - 4.4-4.6 HB VAL 73 - QD1 LEU 79 far 0 83 0 - 4.5-5.0 HB2 GLU 75 - QG2 THR 74 far 0 87 0 - 5.5-5.5 HB VAL 73 - QD2 LEU 72 far 0 90 0 - 6.1-6.2 HB VAL 73 - QD2 LEU 95 far 0 63 0 - 6.2-6.7 HB2 GLU 75 - QD2 LEU 126 far 0 70 0 - 6.3-7.4 HB VAL 73 - QD2 LEU 126 far 0 83 0 - 6.5-8.0 HB2 GLU 75 - QD2 LEU 95 far 0 52 0 - 7.9-8.2 HB2 PRO 129 - QG1 VAL 80 far 0 40 0 - 8.3-8.4 HG2 GLN 111 - QD1 LEU 79 far 0 74 0 - 8.4-8.8 HG2 GLN 111 - QD2 LEU 95 far 0 55 0 - 8.7-9.5 HB3 GLN 25 - QD2 LEU 95 far 0 61 0 - 9.2-10.5 HG2 PRO 118 - QG2 THR 74 far 0 100 0 - 9.6-9.9 HG2 PRO 118 - QD1 LEU 79 far 0 87 0 - 9.7-10.0 HB2 GLU 131 - QD1 LEU 79 far 0 55 0 - 9.7-10.1 HB VAL 73 - QG1 VAL 80 far 0 60 0 - 9.8-9.9 HB2 GLU 75 - QD1 LEU 79 far 0 70 0 - 9.9-10.3 HG2 GLU 122 - QG2 THR 74 far 0 87 0 - 9.9-11.0 HB2 PRO 129 - QD1 LEU 79 far 0 58 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 8615 from aliabs.peaks (0.33, 0.80, 22.30 ppm; 4.44 A increased from 3.95 A): 2 out of 12 assignments used, quality = 0.91: QD1 ILE 91 + QD2 LEU 72 OK 88 88 100 100 4.1-4.3 8542=92, 8541/2.1=90...(23) QD1 ILE 91 + QD2 LEU 95 OK 28 61 55 84 4.6-4.8 8992/8733=27...(15) QD1 ILE 91 - QD1 LEU 79 far 0 81 0 - 5.5-5.8 QD1 ILE 91 - QG2 THR 74 far 0 97 0 - 5.8-6.1 HG2 LYS 123 - QG2 THR 74 far 0 99 0 - 6.9-7.7 QD2 LEU 42 - QG2 THR 74 far 0 87 0 - 6.9-7.6 QD1 ILE 91 - QD2 LEU 126 far 0 81 0 - 7.1-8.1 QD2 LEU 42 - QD2 LEU 95 far 0 52 0 - 7.7-8.3 QD2 LEU 42 - QD1 LEU 79 far 0 70 0 - 8.4-9.0 QD1 ILE 91 - QG1 VAL 80 far 0 58 0 - 8.8-9.0 QD2 LEU 42 - QD2 LEU 72 far 0 77 0 - 9.1-9.7 HG2 LYS 123 - QD2 LEU 126 far 0 84 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 8616 from aliabs.peaks (0.44, 0.80, 22.30 ppm; 4.21 A increased from 3.74 A): 1 out of 7 assignments used, quality = 0.82: QG2 VAL 82 + QD1 LEU 79 OK 82 84 100 97 4.0-4.2 2.1/9941=65...(10) QG2 VAL 82 - QG2 THR 74 far 0 99 0 - 5.3-5.5 QG2 VAL 82 - QD2 LEU 126 far 0 84 0 - 5.8-6.5 QG2 VAL 82 - QG1 VAL 80 far 0 61 0 - 6.2-6.5 QG2 VAL 82 - QD2 LEU 72 far 0 91 0 - 6.3-6.6 QG2 VAL 82 - QD2 LEU 95 far 0 64 0 - 6.9-7.2 HG2 LYS 114 - QD1 LEU 79 far 0 87 0 - 7.2-9.2 Violated in 1 structures by 0.00 A. Peak 8618 from aliabs.peaks (4.19, 0.80, 22.30 ppm; 4.38 A increased from 3.89 A): 1 out of 18 assignments used, quality = 0.46: HA GLU 120 + QG2 THR 74 OK 46 60 100 77 4.0-4.3 2.9/9438=37...(8) HA LEU 64 - QD2 LEU 95 far 0 57 0 - 5.0-5.5 HA ALA 134 - QG1 VAL 80 far 0 46 0 - 5.9-6.3 HA CYS 121 - QD2 LEU 126 far 0 70 0 - 6.0-6.9 HA TRP 88 - QD1 LEU 79 far 0 85 0 - 6.2-6.5 HA CYS 121 - QG2 THR 74 far 0 87 0 - 6.2-6.8 HA PHE 67 - QD2 LEU 95 far 0 62 0 - 6.2-6.4 HA GLU 120 - QD2 LEU 126 far 0 47 0 - 6.3-7.1 HA TRP 88 - QD2 LEU 95 far 0 65 0 - 6.9-7.5 HA PHE 67 - QD2 LEU 72 far 0 89 0 - 7.0-7.1 HA PHE 67 - QG2 THR 74 far 0 97 0 - 7.0-7.3 HA GLU 120 - QD1 LEU 79 far 0 46 0 - 8.0-8.4 HA TRP 88 - QD2 LEU 72 far 0 92 0 - 8.0-8.3 HA CYS 121 - QG1 VAL 80 far 0 49 0 - 8.3-9.2 HA CYS 121 - QD1 LEU 79 far 0 70 0 - 8.4-9.1 HA PHE 38 - QG2 THR 74 far 0 73 0 - 8.9-9.8 HA LEU 64 - QD2 LEU 72 far 0 84 0 - 9.1-9.5 HA TRP 88 - QG2 THR 74 far 0 99 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 8620 from aliabs.peaks (6.81, 0.80, 22.30 ppm; 3.73 A): 1 out of 13 assignments used, quality = 0.56: HZ2 TRP 88 + QD1 LEU 79 OK 56 58 100 96 1.9-2.2 2.5/8721=62, 4706=31...(19) H LYS 76 - QD2 LEU 126 far 0 86 0 - 4.9-5.9 H LYS 76 - QG2 THR 74 far 0 100 0 - 5.1-5.1 QD PHE 67 - QD2 LEU 72 far 0 64 0 - 5.2-5.8 QD PHE 67 - QD2 LEU 95 far 0 42 0 - 5.3-5.7 H LYS 76 - QD2 LEU 72 far 0 93 0 - 6.3-6.4 HZ2 TRP 88 - QG1 VAL 80 far 0 40 0 - 7.2-7.8 QD PHE 67 - QG2 THR 74 far 0 73 0 - 7.4-7.7 H LYS 76 - QD1 LEU 79 far 0 86 0 - 7.7-8.0 H LYS 76 - QD2 LEU 95 far 0 65 0 - 8.6-8.9 HZ2 TRP 88 - QG2 THR 74 far 0 73 0 - 8.6-9.1 HZ2 TRP 88 - QD2 LEU 95 far 0 42 0 - 8.8-9.7 H LYS 76 - QG1 VAL 80 far 0 63 0 - 9.8-10.1 Violated in 0 structures by 0.00 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 4.7-5.0 6814/6807=70...(16) QD1 LEU 69 - HB2 GLU 75 far 0 63 0 - 8.8-9.0 Violated in 1 structures by 0.00 A. Peak 8630 from aliabs.peaks (0.76, 2.13, 28.78 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 72 + HB2 GLU 75 OK 93 93 100 100 3.6-3.8 8637/1.8=65...(18) QG2 VAL 73 - HB2 GLU 75 far 0 89 0 - 6.8-6.9 Violated in 0 structures by 0.00 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 3.2-3.5 8638/1.8=64, 8513=53...(13) QD1 LEU 66 - HG3 PRO 118 far 0 50 0 - 8.7-9.5 QD1 LEU 132 - HG3 PRO 118 far 0 50 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 8632 from aliabs.peaks (0.57, 2.20, 36.56 ppm; 3.53 A): 0 out of 2 assignments used, quality = 0.00: QG1 VAL 71 - HG2 GLU 75 far 0 71 0 - 5.1-5.4 QD1 ILE 58 - HG2 GLU 28 far 0 24 0 - 9.6-12.9 Violated in 20 structures by 1.75 A. Peak 8633 from aliabs.peaks (0.77, 2.20, 36.56 ppm; 3.95 A): 1 out of 7 assignments used, quality = 0.99: QD1 LEU 72 + HG2 GLU 75 OK 99 100 100 99 2.8-3.0 8630/3.0=57...(15) QD2 LEU 72 - HG2 GLU 75 far 0 81 0 - 4.9-5.1 QG2 VAL 73 - HG2 GLU 75 far 0 100 0 - 6.0-6.1 QD2 LEU 95 - HG2 GLU 75 far 0 65 0 - 7.8-8.2 QD1 LEU 79 - HG2 GLU 75 far 0 60 0 - 9.1-9.4 QD1 LEU 108 - HG2 GLU 75 far 0 100 0 - 9.6-9.9 QD2 LEU 108 - HG2 GLU 75 far 0 97 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 8634 from aliabs.peaks (1.16, 2.20, 36.56 ppm; 4.60 A): 2 out of 3 assignments used, quality = 1.00: HG2 LYS 76 + HG2 GLU 75 OK 100 100 100 100 2.2-2.5 2242/8646=65...(13) HB2 LEU 72 + HG2 GLU 75 OK 83 83 100 100 4.3-4.4 3.0/8645=76, 3.1/8633=73...(28) QD1 LEU 69 - HG2 GLU 75 far 0 87 0 - 8.3-8.6 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 3.9-4.1 2285/8646=53...(17) HD2 LYS 76 + HG2 GLU 75 OK 89 89 100 100 2.0-3.0 9970/1.8=83...(20) HB2 LEU 29 - HG2 GLU 28 far 0 43 0 - 6.1-7.4 HG3 LYS 85 - HG2 GLU 75 far 0 100 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 8636 from aliabs.peaks (1.16, 1.98, 28.78 ppm; 5.46 A increased from 4.37 A): 1 out of 2 assignments used, quality = 1.00: HG2 LYS 76 + HB3 GLU 75 OK 100 100 100 100 5.1-5.4 8629/1.8=91...(17) HB2 LEU 72 - HB3 GLU 75 far 0 83 0 - 6.4-6.6 Violated in 0 structures by 0.00 A. Peak 8637 from aliabs.peaks (0.76, 1.98, 28.78 ppm; 4.41 A increased from 3.92 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 72 + HB3 GLU 75 OK 97 97 100 100 4.2-4.3 8630/1.8=86...(19) QG2 VAL 73 - HB3 GLU 75 far 0 95 0 - 8.0-8.0 Violated in 0 structures by 0.00 A. Peak 8638 from aliabs.peaks (0.59, 1.98, 28.78 ppm; 4.75 A increased from 4.22 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 71 + HB3 GLU 75 OK 100 100 100 100 4.3-4.6 8631/1.8=90, 8512/3.0=72...(9) Violated in 0 structures by 0.00 A. Peak 8639 from aliabs.peaks (0.33, 1.98, 28.78 ppm; 6.57 A increased from 5.53 A): 1 out of 1 assignment used, quality = 0.95: QD1 ILE 91 + HB3 GLU 75 OK 95 95 100 100 6.2-6.3 8541/8637=89...(6) Violated in 0 structures by 0.00 A. Peak 8640 from aliabs.peaks (3.84, 2.29, 36.56 ppm; 4.89 A): 2 out of 11 assignments used, quality = 0.88: HB2 SER 127 + HG2 GLU 131 OK 67 67 100 100 3.4-4.4 1.8/2232=100...(10) HA LEU 72 + HG3 GLU 75 OK 63 63 100 100 2.0-2.1 8645/1.8=87, 3.8/8642=60...(15) HB2 SER 127 - HG3 GLU 120 far 0 89 0 - 5.3-8.4 HB2 SER 127 - HG2 GLU 120 far 0 84 0 - 5.4-9.1 HA GLN 133 - HG2 GLU 131 far 0 68 0 - 7.2-7.2 HD2 PRO 118 - HG2 GLU 120 far 0 71 0 - 7.6-8.6 HA MET 68 - HG3 GLU 75 far 0 78 0 - 7.7-8.0 HD2 PRO 118 - HG3 GLU 120 far 0 75 0 - 7.9-8.6 HA MET 68 - HG2 GLU 90 far 0 25 0 - 9.4-13.3 HA LEU 72 - HG2 GLU 120 far 0 48 0 - 9.4-11.0 HA LEU 66 - HG2 GLU 120 far 0 86 0 - 10.0-11.5 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 3.5-3.7 3.0/9970=83...(18) HB2 LEU 72 + HG3 GLU 75 OK 85 85 100 100 3.9-4.1 3.1/8642=67, ~8645=59...(29) HG2 LYS 76 - HG2 GLU 90 far 2 38 5 - 4.7-6.7 HB2 LEU 72 - HG2 GLU 90 far 1 28 5 - 3.7-7.3 QD1 LEU 69 - HG2 GLU 90 far 0 30 0 - 6.6-9.6 QG2 THR 92 - HG2 GLU 90 far 0 38 0 - 6.7-8.6 QD1 LEU 69 - HG3 GLU 75 far 0 89 0 - 8.1-8.3 QD1 LEU 69 - HG2 GLU 120 far 0 71 0 - 8.7-9.7 HG2 LYS 76 - HG2 GLU 120 far 0 86 0 - 9.7-10.7 HB2 LEU 72 - HG2 GLU 120 far 0 67 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 8642 from aliabs.peaks (0.73, 2.29, 36.56 ppm; 4.93 A increased from 4.38 A): 2 out of 8 assignments used, quality = 0.50: QD1 LEU 87 + HG2 GLU 90 OK 35 37 95 100 3.6-5.6 8893=98, ~8899=67...(28) QD2 LEU 87 + HG2 GLU 90 OK 23 27 85 100 2.9-5.3 2.1/8893=82, 8899/1.8=69...(24) QD1 LEU 87 - HG3 GLU 75 far 0 99 0 - 6.2-6.6 QD2 LEU 87 - HG3 GLU 75 far 0 83 0 - 7.1-7.7 QD2 LEU 108 - HG2 GLU 90 far 0 22 0 - 7.6-9.8 QD2 LEU 87 - HG2 GLU 120 far 0 65 0 - 9.5-12.7 QD2 LEU 108 - HG3 GLU 75 far 0 71 0 - 9.7-10.3 QD1 LEU 87 - HG2 GLU 120 far 0 83 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 8643 from aliabs.peaks (0.57, 2.29, 36.56 ppm; 4.33 A increased from 3.46 A): 2 out of 11 assignments used, quality = 0.84: QG1 VAL 71 + HG3 GLU 75 OK 80 81 100 99 4.0-4.2 8512=70, 8631/2214=64...(9) QD1 LEU 132 + HG2 GLU 131 OK 22 34 90 73 4.5-4.6 4.1/7663=45...(7) QD1 LEU 132 - HG2 GLU 120 far 0 46 0 - 5.9-8.0 QD1 LEU 132 - HG3 GLU 120 far 0 49 0 - 6.8-8.0 QD1 LEU 42 - HG2 GLU 120 far 0 55 0 - 7.0-7.9 QD1 LEU 42 - HG3 GLU 120 far 0 58 0 - 7.4-8.3 QG1 VAL 71 - HG2 GLU 90 far 0 26 0 - 7.6-10.8 QG1 VAL 71 - HG2 GLU 120 far 0 63 0 - 8.3-10.2 QD1 LEU 66 - HG2 GLU 120 far 0 46 0 - 8.4-9.6 QG1 VAL 71 - HG3 GLU 120 far 0 67 0 - 9.1-10.6 QD1 LEU 66 - HG3 GLU 120 far 0 49 0 - 9.5-10.5 Violated in 0 structures by 0.00 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 4.3-4.4 8663/9970=68...(11) HG2 LYS 123 - HG2 GLU 120 far 0 50 0 - 7.3-9.6 HG2 LYS 123 - HG3 GLU 120 far 0 54 0 - 7.4-8.5 QD1 ILE 91 - HG2 GLU 120 far 0 43 0 - 8.0-9.0 QD1 ILE 91 - HG3 GLU 120 far 0 46 0 - 9.2-10.0 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 99 2.8-3.1 6787/2224=55...(12) HA LYS 36 - HG2 GLU 28 far 0 41 0 - 7.7-9.6 HA MET 68 - HG2 GLU 75 far 0 97 0 - 8.8-9.2 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 = 0.99: HA LYS 76 + HG2 GLU 75 OK 99 100 100 100 3.3-3.4 3.0/2230=68, ~6810=45...(11) Violated in 0 structures by 0.00 A. Peak 8647 from aliabs.peaks (4.16, 2.13, 28.78 ppm; 5.67 A increased from 5.34 A): 1 out of 3 assignments used, quality = 1.00: HA LYS 76 + HB2 GLU 75 OK 100 100 100 100 5.5-5.6 3.0/6807=95, 8646/3.0=93...(9) HA GLU 120 - HG3 PRO 118 far 0 73 0 - 8.7-9.1 HA CYS 121 - HG3 PRO 118 far 0 59 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 8652 from aliabs.peaks (0.71, 4.16, 54.47 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 87 + HA LYS 76 OK 97 97 100 100 3.4-3.7 8903=77, 10772/2.9=62...(24) QD2 LEU 87 - HA LYS 76 far 0 100 0 - 4.9-5.2 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 = 0.97: QG2 VAL 82 + HA LYS 76 OK 97 97 100 100 4.3-4.6 8821=88, 8801/2.9=81...(21) Violated in 1 structures by 0.00 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 1.7-2.1 11145=87, 8652/2.9=71...(28) QD2 LEU 87 + HB2 LYS 76 OK 93 93 100 100 2.7-4.0 2.1/11145=74, 11146=44...(29) 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 2.4-2.8 8801/1.8=65...(19) Violated in 0 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 2.3-2.7 8980/1.8=89, 8979=77...(23) Violated in 0 structures by 0.00 A. Peak 8660 from aliabs.peaks (0.73, 1.53, 24.61 ppm; 3.88 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 87 + HG3 LYS 76 OK 99 99 100 100 2.0-2.8 9944/1.8=74, 8665/3.0=68...(26) QD2 LEU 87 + HG3 LYS 76 OK 87 87 100 100 2.8-3.8 ~9944=47, ~8665=37...(28) QD2 LEU 108 - HG3 LYS 76 far 0 65 0 - 8.2-9.1 QD2 LEU 108 - HG2 LYS 93 far 0 60 0 - 8.7-9.0 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 1.9-2.3 8980=97, 8979/1.8=95...(15) QD1 ILE 91 - HG2 LYS 93 far 0 93 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 8662 from aliabs.peaks (0.71, 1.54, 27.63 ppm; 3.89 A increased from 3.46 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 87 + HD2 LYS 76 OK 97 97 100 100 3.4-3.9 8665/1.8=85...(24) QD2 LEU 87 - HD2 LYS 76 far 0 100 0 - 4.5-5.3 Violated in 2 structures by 0.00 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 4.0-4.2 8979/3.0=75, 8666/1.8=74...(13) Violated in 0 structures by 0.00 A. Peak 8664 from aliabs.peaks (0.43, 1.54, 27.63 ppm; 4.93 A increased from 4.64 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 82 + HD2 LYS 76 OK 100 100 100 100 4.7-5.0 11568/3.0=91...(15) Violated in 2 structures by 0.00 A. Peak 8665 from aliabs.peaks (0.71, 1.36, 27.63 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.90: QD1 LEU 87 + HD3 LYS 76 OK 90 90 100 99 1.9-3.7 8662/1.8=59...(22) QD2 LEU 87 - HD3 LYS 76 far 10 100 10 - 3.3-4.9 Violated in 2 structures by 0.02 A. Peak 8666 from aliabs.peaks (0.34, 1.36, 27.63 ppm; 4.42 A increased from 3.73 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 91 + HD3 LYS 76 OK 99 99 100 100 3.2-4.6 8979/3.0=84, 8980/3.0=80...(13) Violated in 2 structures by 0.01 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 3.7-4.2 8768/1.8=91, 8769=91...(18) HB2 GLU 75 - HA2 GLY 77 far 0 97 0 - 7.5-7.5 HB VAL 73 - HA2 GLY 77 far 0 85 0 - 8.6-8.7 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 3.9-4.2 3.0/8769=69, 9994=52...(24) HB3 GLU 81 + HA2 GLY 77 OK 99 99 100 100 4.2-4.6 3.0/8769=69, ~8768=51...(23) HB2 LYS 85 - HA2 GLY 77 far 0 90 0 - 8.8-10.0 Violated in 0 structures by 0.00 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 3.2-4.7 10258=98, 8673/3.0=96...(9) QD1 ILE 83 - HA2 GLY 77 far 0 63 0 - 9.3-9.9 QD2 LEU 79 - HA2 GLY 77 far 0 89 0 - 9.9-9.9 Violated in 0 structures by 0.00 A. Peak 8687 from aliabs.peaks (0.79, 3.52, 44.28 ppm; 6.70 A): 2 out of 6 assignments used, quality = 0.99: QG2 THR 74 + HA2 GLY 77 OK 95 96 100 100 6.0-6.1 ~8682=78, ~8681=76...(6) QD2 LEU 126 + HA2 GLY 77 OK 85 85 100 100 2.7-3.4 8672/3.0=99...(8) QG1 VAL 80 - HA2 GLY 77 far 0 85 0 - 7.9-8.3 QG2 VAL 73 - HA2 GLY 77 far 0 92 0 - 8.0-8.2 QD1 LEU 72 - HA2 GLY 77 far 0 87 0 - 8.6-8.7 QD1 LEU 79 - HA2 GLY 77 far 0 97 0 - 9.0-9.2 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 2.0-2.4 1.8/8773=99, 8768=96...(16) HB2 GLU 75 - HA3 GLY 77 far 0 95 0 - 8.2-8.4 HB VAL 73 - HA3 GLY 77 far 0 78 0 - 8.7-8.9 Violated in 0 structures by 0.00 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 2.7-2.9 3.0/8768=75, 3.0/8773=74...(22) HB3 GLU 81 + HA3 GLY 77 OK 97 97 100 100 2.7-3.0 3.0/8768=75, 3.0/8773=74...(21) HB2 LYS 85 - HA3 GLY 77 far 0 85 0 - 7.2-8.4 Violated in 0 structures by 0.00 A. Peak 8690 from aliabs.peaks (2.28, 3.52, 44.28 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.89: HG3 GLU 81 + HA2 GLY 77 OK 89 89 100 100 5.3-5.5 1.8/8684=100...(17) HG2 GLU 120 - HA2 GLY 77 far 0 99 0 - 7.9-8.7 HG3 GLU 120 - HA2 GLY 77 far 0 95 0 - 8.1-8.9 HG3 GLU 75 - HA2 GLY 77 far 0 95 0 - 8.3-8.3 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 1.9-2.2 10256=99, 10253/1.8=92...(21) QD2 LEU 79 - HA2 GLY 78 far 0 97 0 - 6.2-6.3 HB3 LEU 116 - HA2 GLY 78 far 0 71 0 - 8.0-9.5 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 = 0.72: QG2 THR 74 + HA2 GLY 78 OK 72 76 95 99 3.0-4.6 9954=55, 3.2/8607=51...(14) QG2 VAL 73 - HA2 GLY 78 far 0 100 0 - 5.2-6.3 QD1 LEU 79 - HA2 GLY 78 far 0 78 0 - 5.5-6.1 QD1 LEU 72 - HA2 GLY 78 far 0 99 0 - 8.4-9.7 QD1 ILE 136 - HA2 GLY 78 far 0 100 0 - 8.8-9.5 QD2 LEU 72 - HA2 GLY 78 far 0 93 0 - 9.1-10.6 Violated in 1 structures by 0.03 A. Peak 8706 from aliabs.peaks (0.41, 3.08, 43.05 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.66: QG2 VAL 82 + HA2 GLY 78 OK 66 68 100 97 4.4-5.2 11037/8607=67...(4) QD2 LEU 132 - HA2 GLY 78 far 0 100 0 - 7.7-8.1 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 - 9.6-11.1 Violated in 20 structures by 2.99 A. Peak 8709 from aliabs.peaks (1.86, 4.28, 43.05 ppm; 6.80 A): 3 out of 4 assignments used, quality = 1.00: HB3 LEU 126 + HA3 GLY 78 OK 100 100 100 100 2.6-3.6 3.1/10253=100...(18) HB3 LYS 76 + HA3 GLY 78 OK 40 100 100 40 5.5-6.1 8592/8712=39 HB VAL 80 + HA3 GLY 78 OK 29 63 100 47 4.6-6.2 2.1/8762=46 HG LEU 69 - HA3 GLY 78 far 0 100 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 8710 from aliabs.peaks (0.79, 4.28, 43.05 ppm; 4.08 A): 1 out of 8 assignments used, quality = 0.92: QD2 LEU 126 + HA3 GLY 78 OK 92 92 100 100 3.3-3.9 2.1/10253=86, ~10256=56...(15) QG2 THR 74 - HA3 GLY 78 far 10 99 10 - 3.2-4.6 QG2 VAL 73 - HA3 GLY 78 far 0 85 0 - 5.3-6.5 QD1 LEU 79 - HA3 GLY 78 far 0 99 0 - 5.7-6.1 QG1 VAL 80 - HA3 GLY 78 far 0 92 0 - 5.8-7.2 QD1 LEU 72 - HA3 GLY 78 far 0 78 0 - 8.6-9.7 QD1 ILE 136 - HA3 GLY 78 far 0 90 0 - 8.8-9.4 QD2 LEU 72 - HA3 GLY 78 far 0 100 0 - 9.3-10.7 Violated in 0 structures by 0.00 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 1.9-2.5 10253=95, 10256/1.8=83...(17) QD2 LEU 79 - HA3 GLY 78 far 0 100 0 - 6.2-6.4 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 2.7-4.0 8707/1.8=80...(10) 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 3.2-3.4 10006=87, 2.1/2364=77...(11) QD2 LEU 132 - HA LEU 79 far 0 95 0 - 6.0-6.2 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 1.9-2.1 8797/10006=50...(14) 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 99 2.6-3.3 2.2/9981=68...(11) QE TYR 115 - QD2 LEU 79 far 0 71 0 - 8.3-8.8 QD PHE 106 - QD2 LEU 79 far 0 73 0 - 8.6-9.1 HZ PHE 106 - QD2 LEU 79 far 0 81 0 - 9.8-10.8 Violated in 0 structures by 0.00 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 1.9-2.1 8719/2.1=76, 2.7/8727=45...(22) 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 4.2-4.5 8720/2.1=99, ~8721=65...(18) H LYS 76 - QD2 LEU 79 far 0 63 0 - 9.4-9.7 Violated in 0 structures by 0.00 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 1.9-2.6 1.8/9326=80, 8543/2.1=57...(15) HB3 TYR 70 - QD2 LEU 79 far 0 60 0 - 7.2-8.0 HE2 LYS 114 - QD2 LEU 79 far 0 99 0 - 8.1-9.8 HB3 TYR 119 - QD2 LEU 79 far 0 73 0 - 8.2-8.7 HG3 GLN 111 - QD2 LEU 79 far 0 65 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 8726 from aliabs.peaks (3.23, 0.64, 26.93 ppm; 4.52 A): 2 out of 6 assignments used, quality = 0.98: HB3 TYR 117 + QD2 LEU 79 OK 95 96 100 99 3.5-3.9 2.7/8716=76, 4.5/9981=50...(7) HB2 TYR 112 + QD2 LEU 79 OK 61 68 90 100 4.2-5.1 2.7/8717=87, 1.8/8727=72...(18) HA VAL 73 - QD2 LEU 79 far 0 65 0 - 7.2-7.4 HD3 ARG 140 - QD2 LEU 79 far 0 97 0 - 9.3-12.7 HD2 ARG 140 - QD2 LEU 79 far 0 97 0 - 9.3-11.9 HD3 ARG 124 - QD2 LEU 79 far 0 100 0 - 10.0-11.1 Violated in 0 structures by 0.00 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 2.7-3.8 2.7/8717=91...(15) HA THR 74 - QD2 LEU 79 far 0 97 0 - 7.6-7.8 Violated in 0 structures by 0.00 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 3.7-4.1 9271/2.1=94...(14) Violated in 0 structures by 0.00 A. Peak 8729 from aliabs.peaks (3.99, 0.64, 26.93 ppm; 4.30 A): 1 out of 4 assignments used, quality = 0.99: HA MET 113 + QD2 LEU 79 OK 99 99 100 100 2.6-2.8 9319=87, 3.0/9317=64...(17) HB3 SER 127 - QD2 LEU 79 far 0 100 0 - 6.1-6.6 HA LYS 114 - QD2 LEU 79 far 0 99 0 - 6.3-6.7 HA LEU 69 - QD2 LEU 79 far 0 90 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 8730 from aliabs.peaks (3.02, 0.80, 22.65 ppm; 4.10 A increased from 3.86 A): 1 out of 5 assignments used, quality = 0.87: HB3 ASP 65 + QD2 LEU 95 OK 87 88 100 100 2.2-4.1 1.8/8382=70, 8384=60...(18) HB3 ASP 65 - QD2 LEU 72 far 0 64 0 - 5.8-6.9 HB2 PHE 67 - QD2 LEU 95 far 0 98 0 - 6.8-7.0 HB2 PHE 67 - QD2 LEU 72 far 0 75 0 - 7.9-8.0 HB2 PHE 67 - QG2 THR 74 far 0 87 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 8732 from aliabs.peaks (3.64, 0.80, 22.65 ppm; 3.65 A): 3 out of 8 assignments used, quality = 0.97: HA THR 92 + QD2 LEU 95 OK 75 76 100 98 3.4-3.7 9017/2.1=49...(23) HA2 GLY 94 + QD2 LEU 72 OK 71 71 100 100 2.9-3.7 9053=96, ~9258=43...(14) HA ARG 109 + QD1 LEU 79 OK 53 57 100 93 2.2-2.6 9271=36, 2.9/9934=30...(16) HA2 GLY 94 - QD2 LEU 95 far 0 95 0 - 4.1-4.2 HA THR 92 - QD2 LEU 72 far 0 54 0 - 6.2-6.5 HA ARG 109 - QD2 LEU 95 far 0 54 0 - 9.1-9.9 HA ARG 109 - QG2 THR 74 far 0 44 0 - 9.2-9.6 HA THR 92 - QD1 LEU 79 far 0 81 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 8733 from aliabs.peaks (4.00, 0.80, 22.65 ppm; 3.75 A): 1 out of 15 assignments used, quality = 0.94: HA LEU 69 + QD2 LEU 95 OK 94 94 100 100 2.4-2.9 2.9/8466=66, 9066/2.1=62...(26) HA MET 113 - QD1 LEU 79 far 0 100 0 - 4.1-4.5 HA LEU 69 - QD2 LEU 72 far 0 70 0 - 4.2-4.5 HA GLU 75 - QG2 THR 74 far 0 72 0 - 5.4-5.4 HA GLU 75 - QD2 LEU 72 far 0 61 0 - 6.6-6.8 HA LEU 69 - QG2 THR 74 far 0 82 0 - 6.7-6.8 HA LEU 69 - QD1 LEU 79 far 0 97 0 - 6.7-7.1 HB3 SER 127 - QD1 LEU 79 far 0 100 0 - 7.2-7.7 HA LYS 114 - QD1 LEU 79 far 0 100 0 - 7.6-8.0 HB3 SER 127 - QG2 THR 74 far 0 87 0 - 8.3-8.8 HA MET 113 - QG2 THR 74 far 0 87 0 - 8.6-8.9 HA VAL 63 - QD2 LEU 95 far 0 69 0 - 8.6-9.1 HA GLU 122 - QG2 THR 74 far 0 77 0 - 8.9-9.3 HA GLU 75 - QD2 LEU 95 far 0 84 0 - 9.9-10.2 HB3 SER 138 - QD1 LEU 79 far 0 100 0 - 9.9-10.4 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 3.0-3.8 9326=100, 1.8/8725=73...(17) HB3 MET 113 + QD2 LEU 79 OK 78 78 100 100 2.2-2.7 3.0/9326=60, 3.0/8725=57...(18) HG2 GLU 131 - QD2 LEU 79 far 0 71 0 - 6.8-7.1 HG3 PRO 129 - QD2 LEU 79 far 0 93 0 - 8.9-9.1 Violated in 0 structures by 0.00 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 3.0-3.5 9577/8738=71...(22) HB2 GLN 111 - QD2 LEU 79 far 0 90 0 - 7.0-7.6 HB3 ARG 124 - QD2 LEU 79 far 0 92 0 - 8.2-8.7 HB3 GLU 122 - QD2 LEU 79 far 0 65 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 8736 from aliabs.peaks (1.76, 0.64, 26.93 ppm; 5.90 A increased from 4.72 A): 1 out of 3 assignments used, quality = 0.92: HB ILE 83 + QD2 LEU 79 OK 92 93 100 99 5.7-6.0 9996/2.1=42, 2510/2.1=40...(12) HB2 GLU 81 - QD2 LEU 79 far 0 87 0 - 7.6-8.0 HG LEU 66 - QD2 LEU 79 far 0 100 0 - 9.8-10.6 Violated in 1 structures by 0.00 A. Peak 8737 from aliabs.peaks (0.95, 0.64, 26.93 ppm; 4.82 A): 0 out of 3 assignments used, quality = 0.00: HB2 LEU 108 - QD2 LEU 79 far 0 71 0 - 6.8-7.2 QG2 ILE 91 - QD2 LEU 79 far 0 99 0 - 6.8-7.1 QG2 THR 51 - QD2 LEU 79 far 0 90 0 - 8.3-9.0 Violated in 20 structures by 1.25 A. Peak 8738 from aliabs.peaks (0.40, 0.64, 26.93 ppm; 3.45 A): 1 out of 1 assignment used, quality = 0.98: QD2 LEU 132 + QD2 LEU 79 OK 98 98 100 99 1.9-2.3 10979/2.1=51...(20) 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 = 0.88: QG1 VAL 73 + QD2 LEU 79 OK 88 89 100 100 3.9-4.1 8715/3.8=71, 8591/3.1=59...(15) 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 1.9-2.2 9946/2426=61...(19) 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 4.8-5.1 8756/2426=100...(31) QG2 VAL 82 + HA VAL 80 OK 83 83 100 100 5.9-6.1 4.4/2411=90, 8714/4.8=86...(11) 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 99 3.3-3.6 8760/3.2=53, ~6860=49...(17) HG12 ILE 83 + HA VAL 80 OK 85 85 100 100 4.5-4.8 2.1/8742=96, 3.0/2412=81...(18) HG LEU 87 - HA VAL 80 far 0 98 0 - 8.9-10.7 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 3 assignments used, quality = 0.95: QB ALA 135 + HA VAL 80 OK 93 93 100 100 2.7-3.0 9646=89, 9627/3.2=69...(21) HB3 LEU 79 + HA VAL 80 OK 28 71 40 97 4.2-4.3 8753/2426=71...(14) HG3 LYS 85 - HA VAL 80 far 0 100 0 - 7.5-7.7 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 3.2-3.3 8748/2426=97...(23) 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 2.0-2.9 9520=74, 1.8/9991=72...(17) HA GLN 133 - QG2 VAL 80 far 0 100 0 - 5.8-5.8 HA THR 110 - QG2 VAL 80 far 0 63 0 - 9.1-9.6 HD2 PRO 118 - QG2 VAL 80 far 0 97 0 - 9.3-9.7 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 1.9-1.9 11616=55, 4511/8755=53...(23) HD3 PRO 118 - QG2 VAL 80 far 0 78 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 8750 from aliabs.peaks (2.46, 0.91, 24.85 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLU 131 + QG2 VAL 80 OK 100 100 100 100 2.6-2.8 1.8/8751=68, 2.9/8752=51...(27) HB3 GLU 131 - QG2 VAL 80 far 0 92 0 - 4.5-4.6 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 = 0.98: HG2 GLU 131 + QG2 VAL 80 OK 98 98 100 100 1.9-2.0 1.8/8750=82, 2.9/8752=58...(26) HG2 GLU 120 - QG2 VAL 80 far 0 87 0 - 5.1-7.2 HG3 GLU 120 - QG2 VAL 80 far 0 73 0 - 5.6-6.9 HG2 MET 113 - QG2 VAL 80 far 0 93 0 - 6.4-7.2 HG3 GLU 81 - QG2 VAL 80 far 0 63 0 - 6.5-7.0 HB3 MET 113 - QG2 VAL 80 far 0 99 0 - 6.5-7.2 HG3 PRO 129 - QG2 VAL 80 far 0 100 0 - 7.0-7.2 Violated in 0 structures by 0.00 A. Peak 8752 from aliabs.peaks (2.08, 0.91, 24.85 ppm; 4.31 A increased from 3.83 A): 1 out of 2 assignments used, quality = 0.98: HB2 GLU 131 + QG2 VAL 80 OK 98 98 100 100 4.2-4.3 8759/2.1=80, 10291=77...(24) HB2 PRO 129 - QG2 VAL 80 far 0 97 0 - 6.6-6.7 Violated in 1 structures by 0.00 A. Peak 8753 from aliabs.peaks (1.52, 0.91, 24.85 ppm; 3.20 A): 1 out of 3 assignments used, quality = 0.57: HB3 LEU 79 + QG2 VAL 80 OK 57 71 100 81 3.1-3.2 4.1/6865=33...(13) QB ALA 135 - QG2 VAL 80 poor 19 93 20 - 3.4-3.6 HG3 LYS 85 - QG2 VAL 80 far 0 100 0 - 8.1-8.3 Violated in 2 structures by 0.00 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 1.9-2.1 1.8/9987=65, 3.2/8755=60...(29) 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 1.9-2.0 9600=86, 2.1/9596=47...(28) Violated in 0 structures by 0.00 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 3.2-3.4 9596=100, 2.1/8755=82...(30) QG2 VAL 82 - QG2 VAL 80 far 0 60 0 - 6.2-6.3 Violated in 0 structures by 0.00 A. Peak 8757 from aliabs.peaks (2.74, 0.81, 21.79 ppm; 4.57 A): 2 out of 20 assignments used, quality = 0.91: HB2 ASN 84 + QG1 VAL 80 OK 84 85 100 99 3.8-4.1 3.5/8765=79, 3.5/8766=64...(8) HB3 TYR 70 + QG2 THR 74 OK 44 54 100 82 4.1-4.6 3.0/8761=79, 4.4/8493=13 HB3 GLU 120 - QG2 THR 74 poor 18 49 50 75 3.7-5.2 3.6/9438=37, 3.0/8618=26...(6) HE2 LYS 76 - QD2 LEU 72 far 0 42 0 - 5.4-7.6 HB3 GLU 120 - QD2 LEU 126 far 0 80 0 - 6.5-7.8 HE3 LYS 76 - QD2 LEU 72 far 0 36 0 - 6.6-8.1 HB3 TYR 70 - QD2 LEU 72 far 0 40 0 - 7.1-7.6 HG3 MET 113 - QG1 VAL 80 far 0 100 0 - 7.2-7.7 HB2 ASN 96 - QD2 LEU 72 far 0 48 0 - 7.6-8.2 HB3 ASP 137 - QG1 VAL 80 far 0 92 0 - 7.6-8.2 HB3 TYR 70 - QD2 LEU 126 far 0 85 0 - 8.3-9.9 HE3 LYS 76 - QD2 LEU 126 far 0 80 0 - 8.3-10.4 HE2 LYS 76 - QG2 THR 74 far 0 56 0 - 8.5-9.6 HB3 GLU 120 - QG1 VAL 80 far 0 87 0 - 8.7-10.1 HB2 PHE 38 - QG2 THR 74 far 0 41 0 - 8.7-9.4 HE3 LYS 76 - QG2 THR 74 far 0 49 0 - 8.8-9.9 HG3 MET 113 - QG2 THR 74 far 0 63 0 - 9.3-10.0 HE2 LYS 76 - QD2 LEU 126 far 0 88 0 - 9.3-10.3 HB2 ASN 84 - QD2 LEU 126 far 0 78 0 - 9.4-9.9 HB2 PHE 38 - QD2 LEU 72 far 0 30 0 - 9.8-10.4 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 5 assignments used, quality = 0.83: HB2 GLU 131 + QG1 VAL 80 OK 83 83 100 100 3.2-3.4 10404=60, 1.8/9557=52...(20) HB2 PRO 129 - QG1 VAL 80 far 0 81 0 - 8.3-8.4 HA ARG 35 - QD2 LEU 72 far 0 47 0 - 9.2-9.9 HA ARG 35 - QG2 THR 74 far 0 63 0 - 9.9-11.0 HG2 GLU 122 - QG2 THR 74 far 0 35 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 8760 from aliabs.peaks (1.29, 0.81, 21.79 ppm; 4.00 A increased from 3.77 A): 1 out of 13 assignments used, quality = 0.65: HB2 LEU 132 + QG1 VAL 80 OK 65 65 100 100 3.7-3.9 8754/2.1=68, ~9987=53...(42) HG LEU 79 - QG1 VAL 80 far 0 89 0 - 4.9-5.2 HG LEU 79 - QG2 THR 74 far 0 51 0 - 7.5-7.8 HG LEU 87 - QD2 LEU 72 far 0 34 0 - 7.9-10.3 HG LEU 87 - QG1 VAL 80 far 0 83 0 - 8.3-10.3 HB3 LEU 97 - QD2 LEU 72 far 0 24 0 - 8.4-8.8 HG LEU 79 - QD2 LEU 126 far 0 82 0 - 8.8-9.5 QG2 THR 99 - QD2 LEU 72 far 0 29 0 - 9.2-10.8 HB2 LEU 132 - QD2 LEU 126 far 0 59 0 - 9.3-9.8 HB2 LEU 132 - QG2 THR 74 far 0 35 0 - 9.4-9.9 HG LEU 87 - QG2 THR 74 far 0 46 0 - 9.5-10.5 QB ALA 104 - QD2 LEU 72 far 0 48 0 - 9.6-9.9 HG LEU 87 - QD2 LEU 126 far 0 76 0 - 9.7-10.4 Violated in 0 structures by 0.00 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 86 3.1-3.3 8480=54, 6771/6782=33...(9) HA TYR 70 - QD2 LEU 72 far 0 40 0 - 6.3-6.5 HA TYR 70 - QD2 LEU 126 far 0 85 0 - 7.1-8.6 HA ARG 89 - QD2 LEU 72 far 0 23 0 - 8.8-9.4 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 4.6-5.6 3.6/9963=74, 8709/2.1=7 HA PRO 118 - QG2 VAL 80 far 0 96 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 8764 from aliabs.peaks (6.56, 0.91, 24.85 ppm; 4.72 A increased from 3.98 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 117 + QG2 VAL 80 OK 99 100 100 99 4.4-4.6 9571/9596=76, 10299=69...(6) Violated in 0 structures by 0.00 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 = 0.93: HA3 GLY 77 + HG2 GLU 81 OK 93 93 100 100 2.0-2.4 1.8/8769=81, 8773/1.8=77...(16) Violated in 0 structures by 0.00 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 3.7-4.2 1.8/8768=91, 8684=77...(18) 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 2.4-6.1 3.5/8779=98, 3.5/8780=91...(20) HE3 LYS 85 + HG2 GLU 81 OK 86 90 95 100 2.5-6.7 3.5/8779=98, 3.5/8780=91...(19) Violated in 0 structures by 0.00 A. Peak 8771 from aliabs.peaks (3.51, 2.29, 35.27 ppm; 5.35 A increased from 4.75 A): 1 out of 1 assignment used, quality = 0.93: HA2 GLY 77 + HG3 GLU 81 OK 93 93 100 100 5.3-5.5 1.8/8773=100...(17) Violated in 3 structures by 0.01 A. Peak 8773 from aliabs.peaks (4.36, 2.29, 35.27 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.93: HA3 GLY 77 + HG3 GLU 81 OK 93 93 100 100 3.6-3.8 8768/1.8=90, 9973=89...(16) Violated in 0 structures by 0.00 A. Peak 8779 from aliabs.peaks (1.53, 2.15, 35.27 ppm; 4.01 A): 1 out of 5 assignments used, quality = 1.00: HG3 LYS 85 + HG2 GLU 81 OK 100 100 100 100 3.6-4.3 1.8/8780=59, 10043=48...(22) HG3 LYS 76 - HG2 GLU 81 far 0 100 0 - 6.3-7.1 HD2 LYS 76 - HG2 GLU 81 far 0 92 0 - 6.9-7.6 QB ALA 135 - HG2 GLU 81 far 0 98 0 - 7.6-7.9 HB3 LEU 79 - HG2 GLU 81 far 0 83 0 - 9.1-9.2 Violated in 3 structures by 0.02 A. Peak 8780 from aliabs.peaks (1.33, 2.15, 35.27 ppm; 4.80 A): 1 out of 4 assignments used, quality = 1.00: HG2 LYS 85 + HG2 GLU 81 OK 100 100 100 100 4.4-4.9 1.8/8779=97, 10042=83...(21) HD3 LYS 76 - HG2 GLU 81 far 0 60 0 - 5.6-8.1 HG LEU 87 - HG2 GLU 81 far 0 85 0 - 6.0-7.9 HG LEU 79 - HG2 GLU 81 far 0 78 0 - 9.7-9.8 Violated in 1 structures by 0.01 A. Peak 8781 from aliabs.peaks (0.71, 2.15, 35.27 ppm; 4.76 A): 1 out of 3 assignments used, quality = 0.90: QD1 LEU 87 + HG2 GLU 81 OK 90 90 100 100 3.6-4.9 8892=76, 10061/3.0=60...(18) QD2 LEU 87 - HG2 GLU 81 far 0 100 0 - 5.2-5.9 QD1 ILE 83 - HG2 GLU 81 far 0 65 0 - 8.0-8.5 Violated in 1 structures by 0.01 A. Peak 8782 from aliabs.peaks (0.42, 2.15, 35.27 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.92: QG2 VAL 82 + HG2 GLU 81 OK 92 92 100 100 4.5-4.9 3.2/2461=98, 8790/1.8=97...(19) 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 4.2-4.5 11010/1.8=92...(20) QG2 VAL 82 + HB3 GLU 81 OK 83 83 100 100 2.9-3.3 11010=97, 6896/4.6=63...(19) QG2 VAL 82 - HB3 ARG 109 far 0 37 0 - 6.8-8.4 QD2 LEU 132 - HB3 ARG 109 far 0 29 0 - 6.9-7.6 HG2 LYS 114 - HB3 ARG 109 far 0 29 0 - 7.5-11.1 QD2 LEU 132 - HB2 GLU 81 far 0 85 0 - 8.7-8.9 QD2 LEU 132 - HB3 GLU 81 far 0 68 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 8784 from aliabs.peaks (0.79, 1.74, 29.11 ppm; 4.48 A): 2 out of 19 assignments used, quality = 0.55: QD1 LEU 79 + HB3 ARG 109 OK 38 38 100 100 3.7-4.6 9271/3.0=74, 2400/2.8=38...(20) QG1 VAL 80 + HB2 GLU 81 OK 27 93 30 97 4.7-5.0 9970/3.0=62, 6874/4.0=59...(10) QD2 LEU 126 - HB2 GLU 81 far 0 93 0 - 4.9-5.3 QD1 ILE 136 - HB3 ARG 109 far 0 30 0 - 5.3-6.5 QG1 VAL 80 - HB3 GLU 81 far 0 76 0 - 5.4-5.8 QD2 LEU 126 - HB3 GLU 81 far 0 76 0 - 5.7-6.0 QG2 VAL 73 - HB3 ARG 109 far 0 28 0 - 5.9-7.4 QG2 VAL 73 - HB3 GLU 81 far 0 66 0 - 6.3-6.6 QD1 LEU 79 - HB3 GLU 81 far 0 85 0 - 6.4-6.7 QD1 LEU 79 - HB2 GLU 81 far 0 99 0 - 6.6-7.1 QG2 THR 74 - HB3 GLU 81 far 0 84 0 - 6.8-7.3 QG2 THR 74 - HB2 GLU 81 far 0 99 0 - 6.9-7.3 QG2 VAL 73 - HB2 GLU 81 far 0 83 0 - 7.0-7.6 QG1 VAL 80 - HB3 ARG 109 far 0 33 0 - 8.1-9.5 QD1 LEU 72 - HB3 GLU 81 far 0 59 0 - 8.5-8.9 QD1 ILE 136 - HB2 GLU 81 far 0 89 0 - 8.7-9.0 QD1 ILE 136 - HB3 GLU 81 far 0 71 0 - 9.0-9.2 QD1 LEU 72 - HB2 GLU 81 far 0 76 0 - 9.6-10.1 QD1 LEU 108 - HB3 GLU 81 far 0 48 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 8785 from aliabs.peaks (0.68, 1.74, 29.11 ppm; 5.58 A): 1 out of 4 assignments used, quality = 0.39: QD1 ILE 83 + HB3 ARG 109 OK 39 39 100 100 3.5-4.9 10009/3.6=86, ~9861=68...(12) QD1 ILE 83 - HB2 GLU 81 far 0 100 0 - 6.2-6.9 QD1 ILE 83 - HB3 GLU 81 far 0 87 0 - 6.3-6.8 QD2 LEU 39 - HD2 LYS 36 far 0 80 0 - 7.5-8.2 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 = 0.99: HD2 LYS 85 + HG3 GLU 81 OK 87 92 95 100 2.8-4.7 3.0/8787=51, ~8779=48...(23) HG3 LYS 85 + HG3 GLU 81 OK 78 78 100 100 2.9-4.2 8779/1.8=85, 1.8/8787=60...(21) HD3 LYS 85 + HG3 GLU 81 OK 57 76 75 100 2.8-5.0 3.0/8787=51, ~8779=48...(26) QB ALA 135 - HG3 GLU 81 far 0 95 0 - 6.4-6.7 HB2 LEU 126 - HG3 GLU 81 far 0 89 0 - 6.8-7.6 HG3 LYS 76 - HG3 GLU 81 far 0 87 0 - 7.5-8.2 HD2 LYS 76 - HG3 GLU 81 far 0 99 0 - 8.4-9.2 HB3 LEU 79 - HG3 GLU 81 far 0 100 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 8787 from aliabs.peaks (1.32, 2.29, 35.27 ppm; 5.48 A): 1 out of 4 assignments used, quality = 0.92: HG2 LYS 85 + HG3 GLU 81 OK 92 92 100 100 3.4-4.1 3.0/8786=92, ~8779=88...(22) HG LEU 87 - HG3 GLU 81 far 0 99 0 - 6.4-8.1 HG LEU 79 - HG3 GLU 81 far 0 97 0 - 9.3-9.5 HG12 ILE 83 - HG3 GLU 81 far 0 100 0 - 9.6-9.8 Violated in 0 structures by 0.00 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 4.4-5.1 8892/1.8=96...(13) QD2 LEU 87 + HG3 GLU 81 OK 89 99 90 100 5.2-6.5 ~8892=75, ~8781=74...(15) Violated in 0 structures by 0.00 A. Peak 8790 from aliabs.peaks (0.42, 2.29, 35.27 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.83: QG2 VAL 82 + HG3 GLU 81 OK 83 83 100 100 5.0-5.6 3.2/6892=95, 8782/1.8=85...(21) 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 4.3-4.6 2.1/10006=89...(12) 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 3.2-3.5 8797/2.1=99, 8590=93...(30) QG1 VAL 73 - HB2 ARG 109 far 0 62 0 - 6.5-8.4 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 4.0-4.2 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 2 assignments used, quality = 0.90: QG1 VAL 73 + QG2 VAL 82 OK 90 90 100 100 2.1-2.3 8585=85, 2.1/8594=56...(38) QG1 VAL 73 - HG2 LYS 114 far 0 77 0 - 10.0-11.9 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 = 0.99: QD1 LEU 87 + QG2 VAL 82 OK 98 98 100 100 1.9-3.2 8882=66, 2.1/11566=41...(45) QD2 LEU 87 + QG2 VAL 82 OK 72 81 90 100 1.8-4.3 2.1/8882=51, 8810/2.1=47...(36) QD2 LEU 108 - QG2 VAL 82 far 0 73 0 - 6.3-6.7 QD2 LEU 108 - HG2 LYS 114 far 0 61 0 - 8.4-10.7 Violated in 0 structures by 0.00 A. Peak 8799 from aliabs.peaks (1.08, 0.44, 24.59 ppm; 3.61 A): 2 out of 4 assignments used, quality = 0.92: HG13 ILE 91 + QG2 VAL 82 OK 85 85 100 100 2.4-3.1 2.1/8813=75, 8809/2.1=50...(24) HG3 LYS 114 + HG2 LYS 114 OK 49 49 100 100 1.8-1.8 1.8=100 HB2 LEU 116 - HG2 LYS 114 far 0 51 0 - 7.8-9.5 HB2 LEU 116 - QG2 VAL 82 far 0 63 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 8800 from aliabs.peaks (1.19, 0.44, 24.59 ppm; 3.56 A): 1 out of 8 assignments used, quality = 0.78: HG2 LYS 76 + QG2 VAL 82 OK 78 78 100 100 3.1-3.5 1.8/11568=78...(21) HB2 LEU 72 - QG2 VAL 82 far 0 99 0 - 4.5-4.9 QD1 LEU 69 - QG2 VAL 82 far 0 99 0 - 5.6-6.0 QG2 THR 107 - HG2 LYS 114 far 0 54 0 - 6.1-8.1 HB3 LEU 108 - QG2 VAL 82 far 0 100 0 - 6.5-6.9 QD1 LEU 69 - HG2 LYS 114 far 0 87 0 - 8.8-11.2 HB3 LEU 108 - HG2 LYS 114 far 0 90 0 - 9.3-12.1 QG2 THR 107 - QG2 VAL 82 far 0 65 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 8801 from aliabs.peaks (1.88, 0.44, 24.59 ppm; 3.44 A): 1 out of 9 assignments used, quality = 0.88: HB3 LYS 76 + QG2 VAL 82 OK 88 89 100 100 2.0-2.2 3.0/11568=55...(22) HB3 GLN 111 - HG2 LYS 114 far 0 65 0 - 4.3-7.2 HB3 LYS 85 - QG2 VAL 82 far 0 97 0 - 5.7-6.6 HG LEU 69 - QG2 VAL 82 far 0 90 0 - 6.0-6.4 HB3 LEU 126 - QG2 VAL 82 far 0 92 0 - 7.1-7.5 HB3 LEU 69 - QG2 VAL 82 far 0 60 0 - 7.4-7.6 HB3 ARG 89 - QG2 VAL 82 far 0 73 0 - 8.2-9.1 HB3 LYS 93 - QG2 VAL 82 far 0 92 0 - 9.2-9.4 HG LEU 69 - HG2 LYS 114 far 0 77 0 - 9.5-12.2 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 5 assignments used, quality = 1.00: HB VAL 73 + QG2 VAL 82 OK 100 100 100 100 4.1-4.3 2.1/8585=96, 2.1/8594=91...(31) HG2 GLN 111 - HG2 LYS 114 far 0 86 0 - 5.3-8.3 HB2 GLU 75 - QG2 VAL 82 far 0 97 0 - 6.6-6.8 HG3 PRO 118 - HG2 LYS 114 far 0 56 0 - 8.8-10.7 HG2 PRO 118 - HG2 LYS 114 far 0 84 0 - 9.7-11.3 Violated in 4 structures by 0.00 A. Peak 8803 from aliabs.peaks (2.77, 0.44, 24.59 ppm; 4.23 A): 3 out of 8 assignments used, quality = 0.96: HE2 LYS 114 + HG2 LYS 114 OK 90 90 100 100 2.7-4.0 3.7=100 HE3 LYS 76 + QG2 VAL 82 OK 50 99 50 100 4.2-5.7 3.9/11568=62...(14) HE2 LYS 76 + QG2 VAL 82 OK 24 97 25 100 4.3-5.2 3.9/11568=62...(14) HG3 GLN 111 - HG2 LYS 114 far 0 75 0 - 4.7-7.7 HG3 MET 113 - HG2 LYS 114 far 0 71 0 - 5.9-8.5 HB3 ASN 84 - QG2 VAL 82 far 0 71 0 - 7.1-7.5 HG3 MET 113 - QG2 VAL 82 far 0 85 0 - 8.8-9.8 HB2 ASN 54 - HG2 LYS 114 far 0 63 0 - 9.9-14.7 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 4 assignments used, quality = 0.95: HA VAL 73 + QG2 VAL 82 OK 95 95 100 100 2.0-2.3 8583=91, 3.2/8585=59...(38) HB3 TYR 117 - HG2 LYS 114 far 0 51 0 - 5.4-7.6 HD3 ARG 55 - HG2 LYS 114 far 0 86 0 - 8.1-13.9 HD2 ARG 55 - HG2 LYS 114 far 0 80 0 - 8.3-14.3 Violated in 0 structures by 0.00 A. Peak 8805 from aliabs.peaks (3.17, -1.11, 18.38 ppm; 4.62 A increased from 4.35 A): 1 out of 2 assignments used, quality = 0.71: HA LEU 79 + QG1 VAL 82 OK 71 71 100 100 4.3-4.6 9987/2.1=84, 4.0/9941=59...(12) HB2 TYR 70 - QG1 VAL 82 far 0 89 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 8806 from aliabs.peaks (1.91, -1.11, 18.38 ppm; 5.37 A): 2 out of 8 assignments used, quality = 0.95: HG13 ILE 83 + QG1 VAL 82 OK 92 92 100 100 3.3-3.8 11115/2.1=89, 9991=87...(16) HB2 LYS 86 + QG1 VAL 82 OK 34 99 35 99 5.5-5.9 6992/8877=80...(7) HB2 ARG 89 - QG1 VAL 82 far 0 85 0 - 5.9-7.6 HB3 ARG 89 - QG1 VAL 82 far 0 93 0 - 6.5-7.7 HB3 LEU 69 - QG1 VAL 82 far 0 98 0 - 7.7-8.1 HB3 LYS 93 - QG1 VAL 82 far 0 76 0 - 8.6-9.0 QE MET 68 - QG1 VAL 82 far 0 100 0 - 8.6-9.0 HB ILE 136 - QG1 VAL 82 far 0 81 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 8807 from aliabs.peaks (1.58, -1.11, 18.38 ppm; 4.20 A): 0 out of 7 assignments used, quality = 0.00: HG2 ARG 109 - QG1 VAL 82 far 0 93 0 - 5.5-6.7 HG3 ARG 109 - QG1 VAL 82 far 0 100 0 - 5.7-6.8 HD3 LYS 85 - QG1 VAL 82 far 0 100 0 - 6.1-7.0 HD2 LYS 85 - QG1 VAL 82 far 0 97 0 - 6.1-7.3 HB2 LEU 79 - QG1 VAL 82 far 0 85 0 - 6.2-6.4 HB3 LEU 79 - QG1 VAL 82 far 0 65 0 - 6.6-6.9 HB2 LEU 126 - QG1 VAL 82 far 0 99 0 - 9.1-9.9 Violated in 20 structures by 0.39 A. Peak 8808 from aliabs.peaks (1.22, -1.11, 18.38 ppm; 4.81 A increased from 4.05 A): 2 out of 3 assignments used, quality = 0.95: HB3 LEU 87 + QG1 VAL 82 OK 93 93 100 100 2.1-4.9 8879=89, 3.1/8810=87...(31) HB3 LEU 108 + QG1 VAL 82 OK 32 60 100 54 4.7-4.9 4.4/9974=41...(3) QG2 THR 107 - QG1 VAL 82 far 0 99 0 - 8.1-8.4 Violated in 0 structures by 0.00 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 1.9-2.7 2.1/11029=97, 11028=87...(18) QD2 LEU 69 - QG1 VAL 82 far 0 60 0 - 6.2-6.7 HB2 LEU 116 - QG1 VAL 82 far 0 99 0 - 8.7-9.2 QG2 THR 110 - QG1 VAL 82 far 0 100 0 - 8.8-9.5 QD2 LEU 116 - QG1 VAL 82 far 0 92 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 8810 from aliabs.peaks (0.73, -1.11, 18.38 ppm; 3.39 A): 1 out of 2 assignments used, quality = 0.83: QD2 LEU 87 + QG1 VAL 82 OK 83 92 90 100 1.7-4.3 10055=62, 2.1/8883=52...(36) QD1 LEU 87 - QG1 VAL 82 far 10 100 10 - 3.3-3.9 Violated in 2 structures by 0.09 A. Peak 8811 from aliabs.peaks (0.93, -1.11, 18.38 ppm; 4.52 A): 1 out of 3 assignments used, quality = 0.92: QG2 ILE 91 + QG1 VAL 82 OK 92 92 100 100 3.7-4.3 11026=87, 3.3/11029=83...(22) HB2 LEU 108 - QG1 VAL 82 far 0 100 0 - 5.0-5.4 QG2 VAL 80 - QG1 VAL 82 far 0 71 0 - 6.8-7.0 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): 1 out of 11 assignments used, quality = 0.97: QG2 VAL 73 + HB VAL 82 OK 97 97 100 100 3.4-3.9 8594/2.1=93...(29) QD1 ILE 136 - HB2 ARG 109 far 0 57 0 - 5.2-5.7 QD1 LEU 108 - HB2 ARG 109 far 0 66 0 - 5.2-6.2 QG2 VAL 73 - HB2 ARG 109 far 0 60 0 - 5.9-7.6 QD1 LEU 108 - HB VAL 82 far 0 100 0 - 6.2-6.7 QD2 LEU 108 - HB2 ARG 109 far 0 66 0 - 6.5-7.0 QD1 ILE 136 - HB VAL 82 far 0 93 0 - 7.2-7.3 QD2 LEU 108 - HB VAL 82 far 0 100 0 - 7.4-7.8 QD1 LEU 72 - HB VAL 82 far 0 99 0 - 8.0-8.5 QD2 LEU 72 - HB VAL 82 far 0 60 0 - 9.2-9.6 QD2 LEU 72 - HB2 ARG 35 far 0 42 0 - 9.7-11.1 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 3 assignments used, quality = 1.00: QD1 LEU 87 + HA VAL 82 OK 100 100 100 100 2.0-3.2 8895=76, 8882/2492=54...(38) QD2 LEU 87 + HA VAL 82 OK 83 92 90 100 1.6-4.1 8810/2.4=62, 8901=58...(34) QD1 LEU 87 - HA VAL 71 far 0 57 0 - 9.7-10.5 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 0 assignments used, quality = 0.00: Peak 8818 from aliabs.peaks (1.57, 2.99, 66.39 ppm; 5.37 A increased from 4.30 A): 2 out of 11 assignments used, quality = 1.00: HD3 LYS 85 + HA VAL 82 OK 96 100 100 96 4.7-5.6 3.6/2580=73, 5.7/6949=54...(7) HD2 LYS 85 + HA VAL 82 OK 91 100 95 96 4.6-5.9 3.6/2580=73, 5.7/6949=54...(7) HD2 LYS 76 - HA VAL 82 far 0 68 0 - 6.8-7.2 HG3 ARG 124 - HA VAL 71 far 0 50 0 - 7.0-8.3 HB2 LEU 79 - HA VAL 82 far 0 71 0 - 8.2-8.3 HB3 LEU 79 - HA VAL 82 far 0 81 0 - 8.2-8.3 HG2 ARG 109 - HA VAL 82 far 0 99 0 - 8.3-10.4 HG3 ARG 109 - HA VAL 82 far 0 99 0 - 8.4-10.5 HD2 LYS 76 - HA VAL 71 far 0 32 0 - 8.6-9.4 HB2 LEU 126 - HA VAL 82 far 0 100 0 - 9.3-10.1 HB2 LEU 79 - HA VAL 71 far 0 34 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 8819 from aliabs.peaks (3.67, 0.44, 24.59 ppm; 5.63 A increased from 5.30 A): 1 out of 3 assignments used, quality = 1.00: HA ILE 83 + QG2 VAL 82 OK 100 100 100 100 5.4-5.4 9988/2.1=99, 9992/2.1=97...(16) HA THR 92 - QG2 VAL 82 far 0 98 0 - 8.0-8.5 HA2 GLY 94 - QG2 VAL 82 far 0 81 0 - 9.8-10.0 Violated in 0 structures by 0.00 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 4.9-5.1 3.6/6896=92...(21) HA LYS 114 + HG2 LYS 114 OK 51 51 100 100 2.6-3.6 3.6=100 HA LEU 69 - QG2 VAL 82 far 0 83 0 - 6.3-6.7 HB THR 107 - HG2 LYS 114 far 0 91 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 8821 from aliabs.peaks (4.15, 0.44, 24.59 ppm; 4.68 A increased from 3.94 A): 1 out of 3 assignments used, quality = 0.99: HA LYS 76 + QG2 VAL 82 OK 99 99 100 100 4.3-4.6 8653=96, 2.9/8801=86...(21) HA LEU 126 - QG2 VAL 82 far 0 100 0 - 8.7-9.5 HA GLU 120 - QG2 VAL 82 far 0 92 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 8822 from aliabs.peaks (4.64, 0.44, 24.59 ppm; 4.53 A): 1 out of 2 assignments used, quality = 0.69: HA GLN 111 + HG2 LYS 114 OK 69 73 95 100 1.9-4.8 3741/2.9=61, 3753/2.9=57...(12) HA LEU 87 - QG2 VAL 82 far 5 100 5 - 4.7-5.9 Violated in 2 structures by 0.03 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 3.8-4.0 4.0/8801=99, 3.0/8821=99...(21) QE TYR 112 + QG2 VAL 82 OK 71 71 100 100 5.4-5.8 8554/8594=99...(6) QE TYR 112 - HG2 LYS 114 far 0 58 0 - 8.9-10.6 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 2 assignments used, quality = 1.00: HA ILE 83 + QG1 VAL 82 OK 100 100 100 100 3.3-3.5 9988=99, 2.9/6907=85...(19) HA THR 92 - QG1 VAL 82 far 0 98 0 - 7.2-7.7 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 3.5-3.7 3.6/8877=91, 10053=89...(12) HA PHE 106 - QG1 VAL 82 far 0 99 0 - 6.9-7.4 HA3 GLY 94 - QG1 VAL 82 far 0 100 0 - 8.9-9.2 HA GLU 75 - QG1 VAL 82 far 0 85 0 - 8.9-9.2 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 2 assignments used, quality = 1.00: HA TRP 88 + QG1 VAL 82 OK 100 100 100 100 2.3-2.6 8931=99, 3.0/9973=80...(23) HA LYS 76 - QG1 VAL 82 far 0 68 0 - 6.3-6.8 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 3.7-4.6 10056=93, 3.0/8877=92...(23) HA ASN 139 - QG1 VAL 82 far 0 99 0 - 9.0-9.5 Violated in 0 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 3.3-3.7 2.5/9985=100...(21) H LYS 76 + QG1 VAL 82 OK 95 95 100 100 6.0-6.3 8994/11029=96...(13) 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 4.4-4.8 2.8/8914=100...(18) 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 3.8-4.1 8765/3.5=96...(9) QD1 ILE 136 - HB2 ASN 84 far 0 60 0 - 7.4-7.6 QD1 LEU 79 - HB2 ASN 84 far 0 99 0 - 7.5-8.0 QD2 LEU 126 - HB2 ASN 84 far 0 100 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 8853 from aliabs.peaks (1.71, 4.43, 55.60 ppm; 6.80 A): 2 out of 5 assignments used, quality = 1.00: HB2 LYS 85 + HA ASN 84 OK 98 98 100 100 6.1-6.5 6959/3.6=98, 4.6/8839=91...(12) HD2 LYS 86 + HA ASN 84 OK 98 98 100 100 2.8-4.4 2725/8839=92...(5) HB3 GLU 81 - HA ASN 84 far 0 89 0 - 7.6-7.9 HB2 GLU 81 - HA ASN 84 far 0 60 0 - 8.0-8.2 HB3 ARG 109 - HA ASN 84 far 0 96 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 8854 from aliabs.peaks (1.37, 4.43, 55.60 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.87: HG2 LYS 86 + HA ASN 84 OK 87 87 100 100 5.3-6.6 3.0/8853=100...(3) HB VAL 82 - HA ASN 84 far 0 85 0 - 7.4-7.5 HB2 ARG 109 - HA ASN 84 far 0 89 0 - 9.1-10.6 HG LEU 132 - HA ASN 84 far 0 100 0 - 9.7-10.1 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 3.4-3.8 10037=77, 6925/2.9=50...(18) Violated in 0 structures by 0.00 A. Peak 8860 from aliabs.peaks (0.72, 4.23, 55.53 ppm; 4.54 A increased from 3.82 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 87 + HA LYS 85 OK 97 97 100 100 4.3-4.4 8904=94, 10036/3.0=82...(30) QD1 LEU 87 + HA LYS 85 OK 90 100 90 100 4.6-5.1 10064=85, 10065/2.9=82...(29) Violated in 0 structures by 0.00 A. Peak 8861 from aliabs.peaks (2.19, 4.23, 55.53 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.98: HB3 LYS 86 + HA LYS 85 OK 98 100 100 98 4.1-5.8 8863/3.0=77, ~8867=71...(4) Violated in 0 structures by 0.00 A. Peak 8864 from aliabs.peaks (2.75, 1.53, 25.93 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.41: HE3 LYS 76 + HG3 LYS 85 OK 41 100 60 68 5.3-8.1 8900/10049=33...(4) HE2 LYS 76 - HG3 LYS 85 far 15 100 15 - 6.5-8.5 Violated in 15 structures by 0.30 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 5.7-5.9 2809/6991=98, ~8870=82...(11) QD2 LEU 87 + HA LYS 86 OK 97 97 100 100 3.8-5.4 8870/6979=99...(11) Violated in 0 structures by 0.00 A. Peak 8875 from aliabs.peaks (0.91, 2.19, 28.31 ppm; 6.48 A): 3 out of 8 assignments used, quality = 0.98: QD2 LEU 29 + HB2 GLN 25 OK 84 84 100 100 3.1-4.7 8073/4.4=84, 8958/2.9=81...(13) QG1 VAL 63 + HB2 GLN 25 OK 71 71 100 100 1.9-2.7 ~9829=100, 2.1/9830=96...(20) QG2 ILE 56 + HB2 GLN 25 OK 54 66 100 81 5.0-6.8 3.1/8254=77...(3) QG2 VAL 80 - HG2 PRO 129 far 0 55 0 - 7.3-7.4 QD1 LEU 97 - HB2 GLN 25 far 0 77 0 - 8.5-11.0 HB2 LEU 64 - HB2 GLN 25 far 0 89 0 - 8.7-10.8 QG1 VAL 53 - HB2 GLN 25 far 0 60 0 - 8.9-10.3 QG2 ILE 136 - HB3 LYS 86 far 0 87 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 8878 from aliabs.peaks (0.42, 1.24, 42.12 ppm; 5.31 A increased from 4.72 A): 1 out of 1 assignment used, quality = 0.87: QG2 VAL 82 + HB3 LEU 87 OK 87 87 100 100 2.2-5.3 8882/3.2=95, 2.1/8879=87...(31) Violated in 0 structures by 0.00 A. Peak 8879 from aliabs.peaks (-1.12, 1.24, 42.12 ppm; 4.96 A increased from 4.67 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 82 + HB3 LEU 87 OK 99 99 100 100 2.1-4.9 8810/3.1=87, 8881/1.8=81...(31) Violated in 0 structures by 0.00 A. Peak 8880 from aliabs.peaks (0.43, 1.62, 42.12 ppm; 5.38 A increased from 4.79 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 82 + HB2 LEU 87 OK 100 100 100 100 2.4-5.2 8882/3.2=96...(35) HG2 LYS 114 - HB3 LEU 64 far 0 83 0 - 9.2-11.7 Violated in 0 structures by 0.00 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 2.1-4.6 8810/3.1=82...(32) Violated in 0 structures by 0.00 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 1.9-3.2 2.1/8883=51, 3.2/8895=47...(46) QD2 LEU 132 - QD1 LEU 87 far 0 97 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 8883 from aliabs.peaks (-1.12, 0.72, 25.72 ppm; 3.97 A increased from 3.73 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 82 + QD1 LEU 87 OK 99 99 100 100 3.3-3.9 2.1/8882=86, 8810/2.1=82...(35) Violated in 0 structures by 0.00 A. Peak 8886 from aliabs.peaks (2.98, 1.62, 42.12 ppm; 4.79 A increased from 4.51 A): 1 out of 4 assignments used, quality = 0.97: HA VAL 82 + HB2 LEU 87 OK 97 97 100 100 2.4-4.6 8895/3.2=84...(35) HB2 TYR 115 - HB3 LEU 64 far 0 52 0 - 7.4-9.4 HB2 HIS 14 - HB3 LEU 64 far 0 93 0 - 8.8-15.3 HB3 PHE 67 - HB3 LEU 64 far 0 55 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 8889 from aliabs.peaks (2.97, 1.24, 42.12 ppm; 6.19 A): 1 out of 3 assignments used, quality = 0.81: HA VAL 82 + HB3 LEU 87 OK 81 81 100 100 2.2-5.5 8895/3.2=100...(35) HE2 LYS 85 - HB3 LEU 87 far 12 81 15 - 5.6-8.5 HE3 LYS 85 - HB3 LEU 87 far 10 68 15 - 4.8-8.5 Violated in 0 structures by 0.00 A. Peak 8890 from aliabs.peaks (1.55, 0.72, 25.72 ppm; 3.04 A): 4 out of 9 assignments used, quality = 0.99: HG3 LYS 76 + QD1 LEU 87 OK 91 92 100 99 2.0-2.8 3.0/8665=43, 1.8/9944=40...(26) HG3 LYS 85 + QD1 LEU 87 OK 83 85 100 98 2.0-3.1 3.0/10065=40...(37) HD3 LYS 85 + QD1 LEU 87 OK 48 68 75 94 2.4-4.1 3.6/10065=34...(23) HD2 LYS 85 + QD1 LEU 87 OK 25 87 30 95 2.5-3.9 3.6/10065=34, 10051=27...(24) HD2 LYS 76 - QD1 LEU 87 far 0 100 0 - 3.4-3.9 QB ALA 135 - QD1 LEU 87 far 0 97 0 - 7.0-8.0 HB3 LEU 79 - QD1 LEU 87 far 0 100 0 - 8.4-9.7 HB2 LEU 126 - QD1 LEU 87 far 0 83 0 - 8.5-9.5 HG2 ARG 109 - QD1 LEU 87 far 0 93 0 - 9.6-11.7 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 76 + QD1 LEU 87 OK 100 100 100 100 2.7-3.5 1.8/10772=60...(27) HB3 LYS 85 + QD1 LEU 87 OK 90 100 90 100 2.7-4.0 1.8/10065=64...(29) HB3 LEU 126 - QD1 LEU 87 far 0 100 0 - 8.3-10.1 HB3 LYS 93 - QD1 LEU 87 far 0 65 0 - 8.8-9.7 HB2 LYS 93 - QD1 LEU 87 far 0 81 0 - 8.8-9.8 HG LEU 69 - QD1 LEU 87 far 0 100 0 - 9.0-10.0 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 3.6-4.9 8781=79, 3.0/10061=68...(18) HB VAL 73 - QD1 LEU 87 far 0 92 0 - 7.1-8.2 HB2 GLU 75 - QD1 LEU 87 far 0 99 0 - 7.3-7.7 Violated in 1 structures by 0.02 A. Peak 8893 from aliabs.peaks (2.29, 0.72, 25.72 ppm; 4.87 A increased from 4.33 A): 2 out of 4 assignments used, quality = 1.00: HG3 GLU 81 + QD1 LEU 87 OK 100 100 100 100 4.4-5.1 1.8/8892=85...(14) HG2 GLU 90 + QD1 LEU 87 OK 86 90 95 100 3.6-5.6 ~8899=66, 1.8/9807=62...(29) HG3 GLU 75 - QD1 LEU 87 far 0 100 0 - 6.2-6.6 HG2 GLU 120 - QD1 LEU 87 far 0 99 0 - 9.9-11.3 Violated in 0 structures by 0.00 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 1.9-4.0 3.0/8665=71, 3.0/8662=62...(24) HE3 LYS 76 + QD1 LEU 87 OK 100 100 100 100 1.9-3.2 3.0/8665=71, 3.0/8662=62...(25) Violated in 0 structures by 0.00 A. Peak 8895 from aliabs.peaks (2.96, 0.72, 25.72 ppm; 3.64 A): 1 out of 4 assignments used, quality = 0.65: HA VAL 82 + QD1 LEU 87 OK 65 65 100 100 2.0-3.2 8901/2.1=59, 3.2/8882=58...(38) HE2 LYS 85 - QD1 LEU 87 far 14 92 15 - 2.0-5.1 HE3 LYS 85 - QD1 LEU 87 far 12 83 15 - 1.9-5.1 HA VAL 71 - QD1 LEU 87 far 0 90 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 8897 from aliabs.peaks (1.85, 0.71, 22.08 ppm; 3.53 A increased from 3.32 A): 2 out of 11 assignments used, quality = 0.98: HB3 LYS 85 + QD2 LEU 87 OK 87 87 100 100 3.2-3.5 ~10065=43, 2.9/8904=39...(32) HB3 LYS 76 + QD2 LEU 87 OK 87 97 90 100 3.3-5.2 ~10772=41, ~11145=40...(28) HB3 MET 68 - QD2 LEU 39 far 0 44 0 - 6.6-7.0 HB2 LYS 36 - QD2 LEU 39 far 0 40 0 - 7.1-7.4 HB VAL 80 - QD2 LEU 87 far 0 85 0 - 7.9-9.9 HG LEU 69 - QD2 LEU 87 far 0 96 0 - 7.9-10.5 HD3 LYS 36 - QD2 LEU 39 far 0 42 0 - 7.9-8.8 HG LEU 69 - QD2 LEU 39 far 0 65 0 - 8.2-8.7 HB2 LYS 93 - QD2 LEU 87 far 0 100 0 - 8.8-9.1 HB3 GLU 28 - QD2 LEU 39 far 0 68 0 - 9.1-10.0 HB3 LEU 126 - QD2 LEU 87 far 0 95 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 8898 from aliabs.peaks (2.02, 0.71, 22.08 ppm; 4.37 A increased from 3.88 A): 1 out of 9 assignments used, quality = 0.99: HB2 GLU 90 + QD2 LEU 87 OK 99 99 100 100 3.7-4.4 3.0/8899=65, 10076=50...(23) HB3 GLU 90 - QD2 LEU 87 far 0 83 0 - 5.0-5.7 HB2 GLU 37 - QD2 LEU 39 far 0 73 0 - 7.3-8.5 HB3 GLU 37 - QD2 LEU 39 far 0 73 0 - 7.8-8.3 HB3 LYS 34 - QD2 LEU 39 far 0 70 0 - 8.1-8.7 HB VAL 63 - QD2 LEU 39 far 0 53 0 - 8.2-9.0 QE MET 59 - QD2 LEU 87 far 0 90 0 - 8.4-11.5 QE MET 113 - QD2 LEU 87 far 0 83 0 - 9.1-12.1 QE MET 59 - QD2 LEU 39 far 0 60 0 - 9.7-11.0 Violated in 1 structures by 0.00 A. Peak 8899 from aliabs.peaks (2.28, 0.71, 22.08 ppm; 4.24 A increased from 3.39 A): 1 out of 5 assignments used, quality = 0.80: HG3 GLU 90 + QD2 LEU 87 OK 80 81 100 100 3.2-4.4 3.0/8898=59...(26) HG2 GLU 90 - QD2 LEU 87 far 10 100 10 - 2.9-5.3 HG3 GLU 81 - QD2 LEU 87 far 0 92 0 - 5.2-6.5 HG3 GLU 75 - QD2 LEU 87 far 0 97 0 - 7.1-7.7 HG2 GLU 120 - QD2 LEU 87 far 0 100 0 - 9.5-12.7 Violated in 2 structures by 0.01 A. Peak 8900 from aliabs.peaks (2.77, 0.71, 22.08 ppm; 4.22 A increased from 3.75 A): 3 out of 8 assignments used, quality = 0.95: HE3 LYS 76 + QD2 LEU 87 OK 84 99 85 100 1.9-5.3 11058/2.1=57, ~8665=45...(24) HB2 PHE 38 + QD2 LEU 39 OK 54 73 75 99 4.0-5.4 6258/6268=49, ~8126=38...(19) HE2 LYS 76 + QD2 LEU 87 OK 34 97 35 100 3.0-5.1 ~8665=45, ~8665=44...(22) HB3 ASN 84 - QD2 LEU 87 far 0 71 0 - 6.3-6.8 HB3 PHE 43 - QD2 LEU 39 far 0 50 0 - 6.3-6.7 HB3 ASP 40 - QD2 LEU 39 far 0 63 0 - 6.6-6.8 HB2 ASP 41 - QD2 LEU 39 far 0 72 0 - 6.6-8.0 HB3 TYR 119 - QD2 LEU 39 far 0 63 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 8901 from aliabs.peaks (2.97, 0.71, 22.08 ppm; 3.75 A): 2 out of 9 assignments used, quality = 0.89: HA VAL 82 + QD2 LEU 87 OK 77 81 95 100 1.6-4.1 8895/2.1=76...(34) HB3 PHE 67 + QD2 LEU 39 OK 52 57 100 91 3.4-4.0 8118=42, 3.7/6652=41...(11) HE2 LYS 85 - QD2 LEU 87 poor 16 81 20 - 3.1-6.1 HE3 LYS 85 - QD2 LEU 87 far 10 68 15 - 2.0-6.2 HB2 TYR 115 - QD2 LEU 39 far 0 55 0 - 5.6-6.7 HB3 TYR 27 - QD2 LEU 39 far 0 73 0 - 7.1-8.0 HB2 ASP 30 - QD2 LEU 39 far 0 73 0 - 7.6-9.2 HA VAL 71 - QD2 LEU 39 far 0 68 0 - 8.3-8.9 HB2 PHE 106 - QD2 LEU 87 far 0 87 0 - 10.0-12.6 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 2 assignments used, quality = 0.99: HA LYS 76 + QD1 LEU 87 OK 99 99 100 100 3.4-3.7 8652=96, 2.9/10772=72...(24) HA TRP 88 - QD1 LEU 87 far 0 76 0 - 5.5-5.9 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 5 assignments used, quality = 0.95: HA TRP 88 + QD2 LEU 87 OK 85 97 90 97 3.1-6.1 3.0/7013=51...(13) HA PHE 67 + QD2 LEU 39 OK 71 72 100 99 2.8-3.6 2.8/6652=56, 8128=48...(20) HA PHE 38 - QD2 LEU 39 far 0 37 0 - 5.4-5.7 HA PHE 43 - QD2 LEU 39 far 0 73 0 - 6.0-6.4 HA LEU 64 - QD2 LEU 39 far 0 55 0 - 8.0-8.5 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 1.9-2.0 10215/2.6=100...(13) QG2 THR 92 + HD1 TRP 88 OK 59 68 100 87 6.3-6.6 9032/3.9=53...(5) 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 1.9-1.9 9211/1.8=92, 9210/3.9=62...(11) 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 2.4-2.9 9211=99, 8927/1.8=84...(10) 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 3 assignments used, quality = 1.00: HG13 ILE 91 + HA TRP 88 OK 100 100 100 100 2.6-3.1 8989=100, 1.8/10067=78...(16) HG2 ARG 35 - HA PHE 38 far 0 38 0 - 7.2-7.9 QD2 LEU 26 - HA PHE 38 far 0 26 0 - 9.5-10.1 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 3.5-3.9 8991=91, 2.1/8989=70...(22) QD2 LEU 42 - HA PHE 38 far 0 35 0 - 5.4-5.8 HG2 LYS 123 - HA PHE 38 far 0 39 0 - 6.4-7.8 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 2.3-2.6 8826=89, 9973/3.0=73...(23) Violated in 0 structures by 0.00 A. Peak 8932 from aliabs.peaks (0.79, 4.19, 60.27 ppm; 3.74 A): 1 out of 9 assignments used, quality = 0.73: QD1 LEU 108 + HA TRP 88 OK 73 76 100 96 2.8-3.6 10168=42, 9012/7063=37...(17) QG2 VAL 73 - HA TRP 88 far 0 92 0 - 4.5-4.9 QD2 LEU 108 - HA TRP 88 far 0 60 0 - 4.6-5.5 QD1 LEU 79 - HA TRP 88 far 0 97 0 - 6.2-6.5 QD1 LEU 72 - HA TRP 88 far 0 87 0 - 6.9-7.2 QD2 LEU 95 - HA TRP 88 far 0 98 0 - 6.9-7.5 QD2 LEU 72 - HA TRP 88 far 0 100 0 - 8.0-8.3 QG2 THR 74 - HA PHE 38 far 0 35 0 - 8.9-9.8 QG2 THR 74 - HA TRP 88 far 0 96 0 - 9.7-9.9 Violated in 0 structures by 0.00 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 1.9-2.1 9267=100, 9268/2.5=97...(21) 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 3 assignments used, quality = 0.00: HB3 LEU 69 - HZ2 TRP 88 far 0 97 0 - 8.1-8.7 HB3 GLN 111 - HZ2 TRP 88 far 0 100 0 - 8.9-9.3 HB2 LYS 86 - HZ2 TRP 88 far 0 63 0 - 9.3-10.4 Violated in 20 structures by 0.67 A. Peak 8940 from aliabs.peaks (1.84, 6.83, 113.40 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.92: HG LEU 69 + HZ2 TRP 88 OK 92 92 100 100 6.2-6.6 2.1/9927=92, ~9888=84...(6) HB3 LYS 76 - HZ2 TRP 88 far 0 93 0 - 8.4-9.0 HB VAL 80 - HZ2 TRP 88 far 0 90 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 8941 from aliabs.peaks (1.55, 6.83, 113.40 ppm; 6.80 A): 4 out of 6 assignments used, quality = 1.00: HB3 LEU 79 + HZ2 TRP 88 OK 100 100 100 100 6.0-6.2 3.1/8720=100...(13) HG2 ARG 109 + HZ2 TRP 88 OK 98 98 100 100 2.5-4.1 8920/2.8=99, 3.9/9267=95...(22) QB ALA 135 + HZ2 TRP 88 OK 92 92 100 100 6.1-6.9 10002/10039=94...(7) HG3 ARG 109 + HZ2 TRP 88 OK 71 71 100 100 3.3-4.8 3.9/9267=95...(18) HG3 LYS 76 - HZ2 TRP 88 far 0 83 0 - 8.8-9.5 HG3 LYS 85 - HZ2 TRP 88 far 0 73 0 - 9.3-9.5 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 4 assignments used, quality = 1.00: HG LEU 79 + HZ2 TRP 88 OK 100 100 100 100 4.0-4.5 2.1/8720=100...(18) HG12 ILE 83 + HZ2 TRP 88 OK 98 98 100 100 2.3-3.4 2.1/10039=100...(20) QB ALA 104 - HZ2 TRP 88 far 0 87 0 - 8.2-8.7 HG LEU 87 - HZ2 TRP 88 far 0 100 0 - 8.8-9.0 Violated in 0 structures by 0.00 A. Peak 8943 from aliabs.peaks (0.77, 6.83, 113.40 ppm; 5.30 A): 3 out of 7 assignments used, quality = 1.00: QG2 VAL 73 + HZ2 TRP 88 OK 100 100 100 100 4.0-4.5 8554=96, 8556/2.5=95...(15) QD1 LEU 108 + HZ2 TRP 88 OK 95 97 100 98 5.0-5.3 9916/4.3=66, 9914/5.0=63...(8) QD1 LEU 79 + HZ2 TRP 88 OK 73 73 100 100 1.9-2.2 2.1/8718=85...(23) QD1 ILE 136 - HZ2 TRP 88 far 15 100 15 - 5.4-6.2 QD2 LEU 108 - HZ2 TRP 88 far 0 90 0 - 5.8-6.2 QG2 THR 74 - HZ2 TRP 88 far 0 71 0 - 8.6-9.1 QD2 LEU 95 - HZ2 TRP 88 far 0 78 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 8944 from aliabs.peaks (0.78, 6.43, 122.14 ppm; 6.52 A): 4 out of 9 assignments used, quality = 1.00: QG2 VAL 73 + HH2 TRP 88 OK 100 100 100 100 2.2-2.7 8555/2.4=100, 8556=100...(13) QD1 LEU 108 + HH2 TRP 88 OK 96 96 100 100 4.8-5.2 9960/2.4=98, 9959/4.3=91...(12) QD2 LEU 108 + HH2 TRP 88 OK 89 89 100 100 4.8-5.2 ~9916=87, ~9960=83...(14) QD1 LEU 79 + HH2 TRP 88 OK 76 76 100 100 2.0-2.5 9271/9268=91, ~8718=85...(19) QD1 ILE 136 - HH2 TRP 88 far 0 100 0 - 6.9-7.8 QD2 LEU 95 - HH2 TRP 88 far 0 80 0 - 7.1-8.0 QG2 THR 74 - HH2 TRP 88 far 0 73 0 - 7.2-7.6 QD1 LEU 72 - HH2 TRP 88 far 0 99 0 - 8.7-9.2 QD2 LEU 72 - HH2 TRP 88 far 0 92 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 8947 from aliabs.peaks (1.16, 4.30, 59.11 ppm; 3.80 A increased from 3.57 A): 1 out of 5 assignments used, quality = 0.97: QG2 THR 92 + HA ARG 89 OK 97 100 100 97 3.4-3.8 7076/7064=54...(9) QD1 LEU 69 - HA ARG 89 far 0 89 0 - 7.1-7.5 HB3 LEU 108 - HA ARG 89 far 0 60 0 - 7.2-7.8 HB2 LEU 72 - HA ARG 89 far 0 85 0 - 8.4-9.0 HG2 LYS 76 - HA ARG 89 far 0 100 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 8948 from aliabs.peaks (0.87, 4.30, 59.11 ppm; 4.77 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 97 - HA ARG 89 far 0 78 0 - 5.8-7.0 QD1 ILE 101 - HA ARG 89 far 0 81 0 - 6.0-6.7 QG2 ILE 101 - HA ARG 89 far 0 85 0 - 7.4-8.5 QD2 LEU 97 - HA ARG 89 far 0 78 0 - 7.9-8.5 QD1 LEU 64 - HA ARG 89 far 0 100 0 - 8.6-9.3 Violated in 20 structures by 0.65 A. Peak 8949 from aliabs.peaks (1.26, 4.30, 59.11 ppm; 5.48 A increased from 4.87 A): 1 out of 4 assignments used, quality = 0.80: QG2 THR 99 + HA ARG 89 OK 80 99 100 81 4.6-5.7 10154/7079=40...(5) HB3 LEU 97 - HA ARG 89 far 0 100 0 - 6.0-6.6 HB3 LEU 87 - HA ARG 89 far 0 71 0 - 6.7-7.5 HG12 ILE 101 - HA ARG 89 far 0 60 0 - 9.5-10.0 Violated in 1 structures by 0.01 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 ILE 101 - HD3 ARG 89 far 0 58 0 - 6.5-10.3 QD1 ILE 101 - HD2 ARG 89 far 0 81 0 - 7.0-10.4 QD1 LEU 97 - HD2 ARG 89 far 0 78 0 - 7.5-11.0 QD1 LEU 97 - HD3 ARG 89 far 0 56 0 - 7.5-11.0 QG2 ILE 101 - HD3 ARG 89 far 0 62 0 - 7.7-11.6 QD2 LEU 97 - HD2 ARG 89 far 0 78 0 - 8.1-11.9 QD2 LEU 97 - HD3 ARG 89 far 0 56 0 - 8.4-12.2 QG2 ILE 101 - HD2 ARG 89 far 0 85 0 - 8.9-11.7 QD1 LEU 64 - HD2 ARG 89 far 0 100 0 - 9.9-13.0 Violated in 20 structures by 2.92 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 72 + HA GLU 90 OK 98 99 100 98 4.4-5.1 3510/5.0=86...(6) QD1 LEU 108 + HA GLU 90 OK 91 96 100 95 6.6-7.0 9012/7066=88...(3) QD2 LEU 72 + HA GLU 90 OK 78 93 100 84 6.1-6.7 8542/10075=59...(4) QD2 LEU 95 + HA GLU 90 OK 55 83 100 67 6.9-7.0 9035/7080=41...(3) QD2 LEU 108 - HA GLU 90 far 0 87 0 - 7.5-7.9 QG2 VAL 73 - HA GLU 90 far 0 100 0 - 7.7-8.2 QD2 LEU 95 - HA GLN 25 far 0 41 0 - 9.6-10.5 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 4 assignments used, quality = 0.30: QD2 LEU 29 + HA GLN 25 OK 30 32 100 93 3.5-4.0 10851/4.8=35...(14) QG2 ILE 56 - HA GLN 25 far 0 54 0 - 7.6-8.0 QD1 LEU 97 - HA GLU 90 far 0 100 0 - 7.7-8.6 QD1 ILE 101 - HA GLU 90 far 0 100 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 8962 from aliabs.peaks (0.77, 3.71, 62.40 ppm; 3.55 A increased from 3.16 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 72 + HA ILE 91 OK 99 100 100 100 3.3-3.6 3510=73, 8541/2987=54...(24) QD2 LEU 72 + HA ILE 91 OK 61 73 85 98 3.6-4.0 2.1/3510=50...(23) QG2 VAL 73 - HA ILE 91 far 0 99 0 - 4.2-4.6 QD2 LEU 108 - HA ILE 91 far 0 99 0 - 5.0-5.6 QD1 LEU 108 - HA ILE 91 far 0 100 0 - 5.2-5.4 Violated in 0 structures by 0.00 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 2.3-2.5 2.1/3510=71...(23) HG LEU 95 + HA ILE 91 OK 65 78 100 83 4.7-4.9 2.1/9075=44...(10) HB3 LEU 72 + HA ILE 91 OK 63 63 100 100 2.6-3.2 3.1/3510=62...(27) Violated in 0 structures by 0.00 A. Peak 8964 from aliabs.peaks (4.00, 3.71, 62.40 ppm; 4.84 A increased from 4.08 A): 1 out of 2 assignments used, quality = 0.99: HA LEU 69 + HA ILE 91 OK 99 100 100 99 4.3-4.7 11533/2963=89...(7) HA GLU 75 - HA ILE 91 far 0 73 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 8965 from aliabs.peaks (4.21, 3.71, 62.40 ppm; 5.67 A increased from 5.33 A): 1 out of 2 assignments used, quality = 0.71: HA TRP 88 + HA ILE 91 OK 71 71 100 100 5.0-5.4 8976/2963=74...(11) HA LYS 93 - HA ILE 91 far 0 97 0 - 6.7-6.8 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 99 100 100 99 2.6-2.9 9944=65, 10173/3.0=56...(11) QG2 VAL 73 + HB ILE 91 OK 99 99 100 100 3.6-3.9 8970/2.1=92, 8977/3.2=76...(30) QD2 LEU 108 + HB ILE 91 OK 97 99 100 98 2.8-3.7 2.1/9944=50...(12) QD1 LEU 72 - HB ILE 91 far 0 100 0 - 5.7-5.9 QD2 LEU 72 - HB ILE 91 far 0 68 0 - 5.9-6.2 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 = 0.89: QG2 THR 92 + HB ILE 91 OK 89 90 100 99 3.4-3.6 7076/7069=80, 9024=44...(11) QB ALA 105 - HB ILE 91 far 0 98 0 - 6.0-6.5 HG2 LYS 76 - HB ILE 91 far 0 73 0 - 6.4-7.0 HG LEU 64 - HB ILE 91 far 0 99 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 8969 from aliabs.peaks (1.18, 3.71, 62.40 ppm; 4.04 A): 2 out of 6 assignments used, quality = 1.00: HB2 LEU 72 + HA ILE 91 OK 100 100 100 100 2.1-2.5 10085/2.9=53...(24) QD1 LEU 69 + HA ILE 91 OK 100 100 100 100 4.1-4.3 9894/2963=80, 9928=54...(15) HG2 LYS 76 - HA ILE 91 far 0 95 0 - 5.0-5.6 QG2 THR 92 - HA ILE 91 far 0 81 0 - 5.2-5.4 HB3 LEU 108 - HA ILE 91 far 0 95 0 - 7.7-8.1 HG LEU 64 - HA ILE 91 far 0 60 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 8970 from aliabs.peaks (0.76, 0.94, 17.96 ppm; 2.65 A): 1 out of 5 assignments used, quality = 0.87: QG2 VAL 73 + QG2 ILE 91 OK 87 89 100 99 1.8-2.0 8977/2989=36...(32) QD2 LEU 108 - QG2 ILE 91 far 5 100 5 - 2.9-3.3 QD1 LEU 108 - QG2 ILE 91 far 0 98 0 - 3.4-3.8 QD1 LEU 72 - QG2 ILE 91 far 0 93 0 - 4.0-4.3 QD1 ILE 136 - QG2 ILE 91 far 0 83 0 - 9.4-10.0 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 = 0.99: QD1 LEU 69 + QG2 ILE 91 OK 90 90 100 99 1.7-1.8 9894=83, 2037/11533=32...(20) HB2 LEU 72 + QG2 ILE 91 OK 86 87 100 99 2.2-2.7 8979/2989=23...(42) QG2 THR 92 - QG2 ILE 91 far 0 99 0 - 4.0-4.3 HG2 LYS 76 - QG2 ILE 91 far 0 100 0 - 4.6-5.1 HB3 LEU 108 - QG2 ILE 91 far 0 63 0 - 4.6-5.1 HG LEU 64 - QG2 ILE 91 far 0 93 0 - 6.3-7.2 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 3.4-3.8 3.0/8971=35, 3.7/8539=33...(40) HB3 LEU 72 + QG2 ILE 91 OK 65 65 100 100 2.1-2.6 1.8/8971=46, 3.0/8539=37...(45) HG LEU 95 + QG2 ILE 91 OK 32 76 55 76 3.8-4.1 2.1/8970=29...(12) HG LEU 66 - QG2 ILE 91 far 0 81 0 - 8.3-9.0 HB3 MET 59 - QG2 ILE 91 far 0 100 0 - 8.4-9.2 HG2 PRO 57 - QG2 ILE 91 far 0 87 0 - 9.1-9.5 HB ILE 83 - QG2 ILE 91 far 0 97 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 8973 from aliabs.peaks (2.77, 0.94, 17.96 ppm; 6.33 A increased from 5.33 A): 2 out of 5 assignments used, quality = 0.94: HE2 LYS 76 + QG2 ILE 91 OK 83 92 90 100 5.3-7.2 ~8663=64, ~8663=64...(11) HE3 LYS 76 + QG2 ILE 91 OK 63 97 65 100 5.8-7.4 ~8663=64, ~8663=64...(11) HG3 GLN 111 - QG2 ILE 91 far 0 95 0 - 8.3-9.1 HB2 ASN 96 - QG2 ILE 91 far 0 65 0 - 9.0-9.4 HG3 MET 113 - QG2 ILE 91 far 0 76 0 - 9.9-10.6 Violated in 2 structures by 0.01 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 - 6.1-6.6 HA ALA 105 - QG2 ILE 91 far 0 93 0 - 6.2-6.6 HA2 GLY 78 - QG2 ILE 91 far 0 96 0 - 7.2-8.6 HB3 ASN 96 - QG2 ILE 91 far 0 68 0 - 8.8-9.4 HD2 ARG 109 - QG2 ILE 91 far 0 78 0 - 8.9-10.1 HB3 ASP 30 - QG2 ILE 91 far 0 83 0 - 9.5-10.6 Violated in 20 structures by 1.05 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 2.0-2.4 11533=99, 2037/9894=79...(11) HA GLU 75 - QG2 ILE 91 far 0 81 0 - 8.0-8.2 HB THR 107 - QG2 ILE 91 far 0 68 0 - 8.1-8.6 HA MET 113 - QG2 ILE 91 far 0 100 0 - 9.0-9.5 HA GLU 81 - QG2 ILE 91 far 0 65 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 8976 from aliabs.peaks (4.19, 0.94, 17.96 ppm; 4.68 A increased from 3.75 A): 1 out of 4 assignments used, quality = 1.00: HA TRP 88 + QG2 ILE 91 OK 100 100 100 100 3.7-4.5 2953/2.1=91, 8929=84...(19) HA LEU 64 - QG2 ILE 91 far 0 97 0 - 7.3-7.7 HA PHE 67 - QG2 ILE 91 far 0 95 0 - 7.6-7.9 HA GLU 120 - QG2 ILE 91 far 0 68 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 8977 from aliabs.peaks (0.76, 0.34, 10.47 ppm; 2.75 A): 2 out of 5 assignments used, quality = 0.97: QG2 VAL 73 + QD1 ILE 91 OK 95 96 100 100 2.3-2.8 8593=72, 8970/2989=47...(28) QD1 LEU 72 + QD1 ILE 91 OK 38 98 40 97 2.8-3.2 8541=43, 3510/2987=25...(29) QD1 LEU 108 - QD1 ILE 91 far 0 100 0 - 4.8-5.0 QD2 LEU 108 - QD1 ILE 91 far 0 100 0 - 5.1-5.6 QD1 ILE 136 - QD1 ILE 91 far 0 92 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 8978 from aliabs.peaks (0.10, 0.34, 10.47 ppm; 4.09 A increased from 3.85 A): 1 out of 1 assignment used, quality = 0.85: QG1 VAL 73 + QD1 ILE 91 OK 85 85 100 100 3.9-4.1 2.1/8977=98, 3.2/8985=71...(35) Violated in 1 structures by 0.00 A. Peak 8979 from aliabs.peaks (1.15, 0.34, 10.47 ppm; 3.12 A): 1 out of 4 assignments used, quality = 0.86: HG2 LYS 76 + QD1 ILE 91 OK 86 87 100 99 2.3-2.7 1.8/8980=62, 8658=45...(18) QG2 THR 92 - QD1 ILE 91 far 0 97 0 - 5.5-5.6 QB ALA 105 - QD1 ILE 91 far 0 92 0 - 6.6-7.0 HG LEU 64 - QD1 ILE 91 far 0 100 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 8980 from aliabs.peaks (1.53, 0.34, 10.47 ppm; 3.36 A): 1 out of 6 assignments used, quality = 0.99: HG3 LYS 76 + QD1 ILE 91 OK 99 100 100 100 1.9-2.3 1.8/8979=78, 8661=51...(14) HD2 LYS 76 - QD1 ILE 91 far 0 93 0 - 4.0-4.2 HG3 LYS 85 - QD1 ILE 91 far 0 100 0 - 6.4-6.8 HB3 LEU 79 - QD1 ILE 91 far 0 85 0 - 8.1-8.4 HG2 LYS 93 - QD1 ILE 91 far 0 97 0 - 8.4-8.7 QB ALA 135 - QD1 ILE 91 far 0 99 0 - 8.8-9.0 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 2.9-3.1 3.1/8541=54, 8534=52...(27) HG LEU 72 + QD1 ILE 91 OK 92 92 100 100 3.2-3.6 2.1/8541=68, 2.1/8542=50...(25) HB3 MET 68 - QD1 ILE 91 far 0 73 0 - 7.2-7.5 HB ILE 83 - QD1 ILE 91 far 0 63 0 - 8.5-8.8 HD3 LYS 86 - QD1 ILE 91 far 0 100 0 - 9.4-10.1 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 3.5-4.5 2930/2986=56...(12) HB2 GLU 90 + QD1 ILE 91 OK 93 95 100 98 2.3-4.1 4.7/2986=51, 3.9/8955=46...(14) HB3 GLU 75 - QD1 ILE 91 far 0 68 0 - 6.2-6.3 QE MET 59 - QD1 ILE 91 far 0 100 0 - 7.3-8.9 HB2 GLN 111 - QD1 ILE 91 far 0 97 0 - 9.6-10.0 QE MET 113 - QD1 ILE 91 far 0 100 0 - 9.8-10.3 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 5 assignments used, quality = 0.96: HE2 LYS 76 + QD1 ILE 91 OK 89 99 90 99 2.7-4.2 11059=51, 3.9/8979=48...(22) HE3 LYS 76 + QD1 ILE 91 OK 67 96 70 99 3.0-4.5 3.9/8979=48, 3.9/8980=45...(22) HB3 TYR 70 - QD1 ILE 91 far 0 81 0 - 7.8-8.1 HB2 ASN 84 - QD1 ILE 91 far 0 71 0 - 8.8-9.1 HB3 GLU 120 - QD1 ILE 91 far 0 73 0 - 9.1-10.5 Violated in 2 structures by 0.02 A. Peak 8985 from aliabs.peaks (3.20, 0.34, 10.47 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 73 + QD1 ILE 91 OK 100 100 100 100 2.1-2.4 8582=100, 3.2/8977=68...(39) 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 2.6-3.1 8991/2.1=95, 8929=90...(16) HA LYS 76 - HG13 ILE 91 far 0 89 0 - 7.6-7.9 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 4 assignments used, quality = 1.00: HA LEU 72 + QD1 ILE 91 OK 100 100 100 100 3.7-3.8 8538=82, 3.6/8996=61...(26) HA MET 68 - QD1 ILE 91 far 0 100 0 - 7.0-7.2 HA LEU 66 - QD1 ILE 91 far 0 71 0 - 8.6-8.9 HA ALA 104 - QD1 ILE 91 far 0 89 0 - 9.9-10.4 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 1 assignment used, quality = 0.00: HA LYS 76 - QD1 ILE 91 far 0 100 0 - 4.8-5.1 Violated in 20 structures by 1.09 A. Peak 8992 from aliabs.peaks (3.98, 0.34, 10.47 ppm; 5.03 A): 1 out of 4 assignments used, quality = 0.71: HA LEU 69 + QD1 ILE 91 OK 71 71 100 100 4.4-4.6 8573/8977=70...(9) HA3 GLY 94 - QD1 ILE 91 far 4 71 5 - 5.3-5.5 HA GLU 75 - QD1 ILE 91 far 0 100 0 - 6.5-6.7 HA PHE 106 - QD1 ILE 91 far 0 63 0 - 9.9-10.5 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 = 0.92: H LYS 76 + QD1 ILE 91 OK 76 76 100 100 4.0-4.3 3.0/11053=86...(21) QE TYR 112 + QD1 ILE 91 OK 65 65 100 100 5.4-6.1 8554/8977=98...(4) 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 3.7-4.5 8999/2989=83...(20) Violated in 0 structures by 0.00 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 2.7-3.0 8577=100, 2179/8977=83...(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 2.7-3.1 2.5/8999=67...(14) 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 = 0.81: HZ3 TRP 88 + QG2 ILE 91 OK 81 81 100 100 1.9-2.3 2.5/8998=72...(17) 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 4.3-4.5 8530=91, 3.0/8996=82...(29) Violated in 0 structures by 0.00 A. Peak 9011 from aliabs.peaks (3.10, 1.16, 21.95 ppm; 4.45 A increased from 3.95 A): 1 out of 3 assignments used, quality = 0.97: HA ALA 105 + QG2 THR 92 OK 97 100 100 97 3.8-4.3 9198/9197=69...(7) HB3 ASN 96 - QG2 THR 92 far 0 93 0 - 7.4-7.8 HB3 PHE 106 - QG2 THR 92 far 0 83 0 - 7.9-8.1 Violated in 0 structures by 0.00 A. Peak 9016 from aliabs.peaks (1.71, 3.66, 66.86 ppm; 4.14 A): 2 out of 4 assignments used, quality = 1.00: HB3 LEU 95 + HA THR 92 OK 99 100 100 99 3.9-4.1 3.1/9067=69, 3.9/9003=45...(20) HG LEU 97 + HA THR 92 OK 73 73 100 100 2.5-2.8 2.1/9017=85, 2.1/9124=55...(43) HD2 LYS 93 - HA THR 92 far 0 100 0 - 6.4-7.9 HG3 ARG 89 - HA THR 92 far 0 89 0 - 6.9-8.2 Violated in 0 structures by 0.00 A. Peak 9017 from aliabs.peaks (0.86, 3.66, 66.86 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.59: QD1 LEU 95 + HA THR 92 OK 59 60 100 98 2.0-2.3 9067=46, 4.8/9003=28...(22) QD2 LEU 97 - HA THR 92 far 0 99 0 - 4.0-4.4 QD1 LEU 64 - HA THR 92 far 0 98 0 - 4.4-5.0 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 90 100 100 3.5-3.8 10230=97, 9012/2.9=60...(14) QD2 LEU 95 + HA THR 92 OK 90 90 100 100 3.4-3.7 2.1/9067=77...(23) QD2 LEU 108 + HA THR 92 OK 78 78 100 99 2.9-3.2 2.1/10167=72, ~9012=35...(17) QD2 LEU 72 - HA THR 92 far 0 97 0 - 6.2-6.5 QG2 VAL 73 - HA THR 92 far 0 99 0 - 6.4-6.6 QD1 LEU 72 - HA THR 92 far 0 97 0 - 6.9-7.2 QD1 LEU 79 - HA THR 92 far 0 87 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 9019 from aliabs.peaks (0.88, 4.25, 67.40 ppm; 3.88 A): 2 out of 5 assignments used, quality = 0.97: QD1 LEU 97 + HB THR 92 OK 85 85 100 100 2.6-3.6 9113=77, 9027/2.1=75...(36) QD1 ILE 101 + HB THR 92 OK 80 87 100 92 3.7-3.9 10178/9021=38, ~9025=27...(13) QD2 LEU 97 - HB THR 92 far 0 71 0 - 4.3-4.6 QG2 ILE 101 - HB THR 92 far 0 90 0 - 6.0-7.1 QD1 LEU 64 - HB THR 92 far 0 99 0 - 6.0-6.8 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 4.1-4.2 9259=92, 10167/3.0=68...(15) QD2 LEU 108 + HB THR 92 OK 92 92 100 100 4.1-4.3 2.1/9259=71, 9028/2.1=47...(16) QD2 LEU 95 - HB THR 92 far 0 76 0 - 5.5-5.8 QD2 LEU 72 - HB THR 92 far 0 89 0 - 7.9-8.3 QD1 LEU 72 - HB THR 92 far 0 100 0 - 8.2-8.4 QG2 VAL 73 - HB THR 92 far 0 100 0 - 8.2-8.4 Violated in 0 structures by 0.00 A. Peak 9021 from aliabs.peaks (1.62, 4.25, 67.40 ppm; 4.88 A): 1 out of 3 assignments used, quality = 0.87: HB2 LEU 97 + HB THR 92 OK 87 87 100 100 3.3-3.6 1.8/9106=91, 3.2/9113=82...(35) HG LEU 108 - HB THR 92 far 0 90 0 - 5.9-6.1 HB3 LEU 64 - HB THR 92 far 0 100 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 9022 from aliabs.peaks (1.72, 4.25, 67.40 ppm; 5.48 A increased from 4.87 A): 1 out of 3 assignments used, quality = 0.85: HB3 LEU 95 + HB THR 92 OK 85 85 100 100 5.2-5.4 ~10082=63, 3.9/10088=60...(23) HG3 ARG 89 - HB THR 92 poor 20 100 20 - 5.3-7.4 HD2 LYS 93 - HB THR 92 far 9 92 10 - 4.8-6.8 Violated in 0 structures by 0.00 A. Peak 9023 from aliabs.peaks (1.90, 4.25, 67.40 ppm; 5.33 A): 2 out of 6 assignments used, quality = 0.95: HB3 LYS 93 + HB THR 92 OK 94 96 100 98 4.9-5.0 7089/4.7=77...(4) HB ILE 101 + HB THR 92 OK 25 100 25 98 5.5-6.4 9025/2.1=91, 3.2/9019=43...(6) HB3 ARG 89 - HB THR 92 far 0 100 0 - 5.9-7.2 HB2 MET 59 - HB THR 92 far 0 98 0 - 6.4-7.6 QE MET 68 - HB THR 92 far 0 96 0 - 8.4-8.8 HB2 GLN 62 - HB THR 92 far 0 99 0 - 8.7-10.9 Violated in 0 structures by 0.00 A. Peak 9024 from aliabs.peaks (2.38, 1.16, 21.95 ppm; 4.37 A): 2 out of 3 assignments used, quality = 0.86: HB ILE 91 + QG2 THR 92 OK 66 71 100 94 3.4-3.6 4.7/7076=57, 3.2/9029=40...(11) HG2 MET 59 + QG2 THR 92 OK 57 89 70 92 3.7-5.9 3.4/10083=69...(11) HG3 MET 59 - QG2 THR 92 poor 19 83 25 91 4.3-5.6 3.4/10083=69...(9) Violated in 0 structures by 0.00 A. Peak 9025 from aliabs.peaks (1.91, 1.16, 21.95 ppm; 4.49 A increased from 3.59 A): 1 out of 11 assignments used, quality = 0.98: HB ILE 101 + QG2 THR 92 OK 98 100 100 98 4.1-4.4 9199/9197=88...(9) HB2 MET 59 - QG2 THR 92 far 5 100 5 - 4.7-5.7 HB3 ARG 89 - QG2 THR 92 far 0 99 0 - 5.3-5.7 HB2 ARG 89 - QG2 THR 92 far 0 71 0 - 5.4-6.2 HB3 LYS 93 - QG2 THR 92 far 0 89 0 - 5.6-5.6 HB3 LEU 69 - QG2 THR 92 far 0 100 0 - 7.4-7.8 QE MET 68 - QG2 THR 92 far 0 99 0 - 7.5-7.7 HB2 GLN 62 - QG2 THR 92 far 0 97 0 - 7.7-9.6 HB3 GLN 111 - QG2 THR 92 far 0 97 0 - 7.9-8.6 HB2 LYS 86 - QG2 THR 92 far 0 93 0 - 8.8-10.0 HG13 ILE 83 - QG2 THR 92 far 0 81 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 9026 from aliabs.peaks (1.63, 1.16, 21.95 ppm; 3.31 A increased from 3.11 A): 2 out of 5 assignments used, quality = 0.95: HG LEU 108 + QG2 THR 92 OK 79 81 100 98 3.0-3.3 2.1/9028=48...(17) HB2 LEU 97 + QG2 THR 92 OK 76 76 100 100 2.9-3.4 1.8/10105=58...(34) HB3 LEU 64 - QG2 THR 92 far 0 100 0 - 6.6-7.9 HB2 LEU 87 - QG2 THR 92 far 0 99 0 - 7.8-9.4 HB2 PRO 57 - QG2 THR 92 far 0 60 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 9027 from aliabs.peaks (0.87, 1.16, 21.95 ppm; 2.57 A): 1 out of 7 assignments used, quality = 0.69: QD1 LEU 97 + QG2 THR 92 OK 69 71 100 97 1.7-2.4 9130=40, 9017/3006=28...(31) QD1 ILE 101 - QG2 THR 92 poor 17 73 35 68 2.7-3.1 9195/9197=23...(10) QD2 LEU 97 - QG2 THR 92 far 0 85 0 - 4.0-4.3 QD1 LEU 64 - QG2 THR 92 far 0 100 0 - 4.2-4.9 QG2 ILE 101 - QG2 THR 92 far 0 78 0 - 4.2-5.1 QG2 ILE 83 - QG2 THR 92 far 0 100 0 - 8.6-9.5 QG2 ILE 56 - QG2 THR 92 far 0 83 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 9028 from aliabs.peaks (0.77, 1.16, 21.95 ppm; 2.76 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 108 + QG2 THR 92 OK 97 100 100 97 1.7-1.8 9196/9197=41...(22) QD2 LEU 108 + QG2 THR 92 OK 93 99 100 94 1.8-2.0 2.1/9026=23...(24) QG2 VAL 73 - QG2 THR 92 far 0 99 0 - 5.8-5.9 QD2 LEU 72 - QG2 THR 92 far 0 73 0 - 6.8-7.1 QD1 LEU 72 - QG2 THR 92 far 0 100 0 - 7.1-7.3 Violated in 0 structures by 0.00 A. Peak 9029 from aliabs.peaks (0.34, 1.16, 21.95 ppm; 5.84 A increased from 5.19 A): 1 out of 1 assignment used, quality = 0.98: QD1 ILE 91 + QG2 THR 92 OK 98 99 100 100 5.5-5.6 7073/7076=89...(7) Violated in 0 structures by 0.00 A. Peak 9031 from aliabs.peaks (3.42, 1.16, 21.95 ppm; 5.33 A increased from 4.49 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 98 + QG2 THR 92 OK 100 100 100 100 4.6-5.3 4.6/9130=82...(7) HB3 TYR 112 - QG2 THR 92 far 0 97 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 9032 from aliabs.peaks (3.30, 1.16, 21.95 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.65: HB2 TRP 88 + QG2 THR 92 OK 65 85 100 77 3.3-3.7 4.2/10086=43...(7) HD3 ARG 109 - QG2 THR 92 far 0 60 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 9033 from aliabs.peaks (4.56, 1.16, 21.95 ppm; 5.18 A increased from 4.15 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 97 + QG2 THR 92 OK 100 100 100 100 4.7-5.2 3.7/9130=91...(30) HA PRO 98 - QG2 THR 92 far 0 93 0 - 5.8-6.8 HA MET 59 - QG2 THR 92 far 0 100 0 - 6.5-7.4 Violated in 1 structures by 0.00 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 4.8-4.9 7108/3.6=99...(16) HA THR 92 + HA LYS 93 OK 98 98 100 100 4.8-4.9 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 4.9-5.5 3.0/7103=79, ~3055=62...(18) HA THR 92 - HG3 LYS 93 far 0 100 0 - 7.7-7.9 Violated in 1 structures by 0.00 A. Peak 9046 from aliabs.peaks (4.23, 3.96, 46.49 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.99: HA LYS 93 + HA3 GLY 94 OK 99 99 100 100 5.3-5.3 10105/3.5=96...(13) HB THR 92 - HA3 GLY 94 far 0 83 0 - 7.2-7.3 HA PHE 67 - HA3 GLY 94 far 0 63 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 9053 from aliabs.peaks (0.77, 3.65, 46.49 ppm; 3.88 A): 2 out of 6 assignments used, quality = 0.91: QD2 LEU 72 + HA2 GLY 94 OK 80 83 100 97 2.9-3.7 ~9258=48, ~9258=45...(14) QD2 LEU 95 + HA2 GLY 94 OK 55 68 90 90 4.1-4.2 7119/3.5=42, 3.9/9061=29...(13) QD1 LEU 72 - HA2 GLY 94 far 10 100 10 - 4.1-4.7 QD2 LEU 108 - HA2 GLY 94 far 0 96 0 - 8.0-8.5 QG2 VAL 73 - HA2 GLY 94 far 0 100 0 - 8.5-8.9 QD1 LEU 108 - HA2 GLY 94 far 0 99 0 - 8.6-8.9 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 3.4-3.9 9258=72, ~9053=58...(13) QD2 LEU 72 + HA3 GLY 94 OK 72 73 100 98 2.0-2.6 9053/1.8=59, 2.1/9258=54...(12) QD2 LEU 108 - HA3 GLY 94 far 0 99 0 - 6.9-7.4 QG2 VAL 73 - HA3 GLY 94 far 0 99 0 - 7.0-7.5 QD1 LEU 108 - HA3 GLY 94 far 0 100 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 9061 from aliabs.peaks (3.67, 4.28, 54.31 ppm; 4.67 A increased from 4.40 A): 1 out of 3 assignments used, quality = 0.82: HA2 GLY 94 + HA LEU 95 OK 82 85 100 97 4.6-4.6 ~7110=44, ~7112=43...(11) HA THR 92 - HA LEU 95 far 0 99 0 - 5.7-5.9 HA ILE 83 - HA ALA 135 far 0 77 0 - 6.4-6.8 Violated in 0 structures by 0.00 A. Peak 9062 from aliabs.peaks (2.73, 4.28, 54.31 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.96: HB2 ASN 96 + HA LEU 95 OK 96 97 100 100 4.1-4.5 1.8/10101=90...(10) HB2 ASN 84 - HA ALA 135 far 7 73 10 - 5.4-5.7 HB3 ASP 137 - HA ALA 135 far 0 47 0 - 5.5-5.8 Violated in 0 structures by 0.00 A. Peak 9063 from aliabs.peaks (1.17, 4.28, 54.31 ppm; 5.95 A increased from 5.60 A): 1 out of 5 assignments used, quality = 0.95: QD1 LEU 69 + HA LEU 95 OK 95 97 100 97 5.3-5.7 2143/3.9=53...(7) QG2 THR 92 - HA LEU 95 far 0 96 0 - 6.9-7.0 HG LEU 64 - HA LEU 95 far 0 83 0 - 7.8-8.5 HB2 LEU 72 - HA LEU 95 far 0 96 0 - 8.0-8.5 QD1 LEU 26 - HA LEU 95 far 0 65 0 - 8.9-9.4 Violated in 0 structures by 0.00 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 5.0-5.1 3.5/7118=100...(13) HA THR 92 + HG LEU 95 OK 98 98 100 100 2.2-2.4 9017/2.1=97...(21) 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 5 assignments used, quality = 1.00: HA LEU 69 + QD1 LEU 95 OK 100 100 100 100 3.5-3.8 8733/2.1=75, 3.0/9073=60...(17) HB THR 107 - QD1 LEU 95 far 0 76 0 - 6.8-7.3 HA VAL 63 - QD1 LEU 95 far 0 89 0 - 6.9-7.3 HA LYS 114 - HG LEU 42 far 0 98 0 - 9.5-10.6 HA GLU 37 - HG LEU 42 far 0 78 0 - 9.7-10.3 Violated in 0 structures by 0.00 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 2.0-2.3 9017=43, 3006/9074=36...(23) HA2 GLY 94 - QD1 LEU 95 far 0 95 0 - 6.2-6.2 Violated in 0 structures by 0.00 A. Peak 9069 from aliabs.peaks (3.12, 0.83, 26.88 ppm; 6.02 A increased from 5.35 A): 1 out of 4 assignments used, quality = 1.00: HB3 ASN 96 + QD1 LEU 95 OK 100 100 100 100 5.2-5.8 7132/7129=83...(13) HA ALA 105 - QD1 LEU 95 far 0 97 0 - 7.0-7.3 HA TYR 119 - HG LEU 42 far 0 95 0 - 7.5-7.8 HA LEU 79 - QD1 LEU 95 far 0 73 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 9070 from aliabs.peaks (2.76, 0.83, 26.88 ppm; 5.73 A): 2 out of 10 assignments used, quality = 0.98: HB3 TYR 119 + HG LEU 42 OK 86 86 100 100 5.0-5.3 8148/2.1=99, ~8149=83...(18) HB3 PHE 43 + HG LEU 42 OK 82 83 100 99 4.7-5.4 3.8/6328=79, ~8157=61...(7) HB2 ASN 96 - QD1 LEU 95 far 0 83 0 - 6.2-6.4 HB2 ASP 41 - HG LEU 42 far 0 97 0 - 6.8-8.1 HG3 GLN 111 - QD1 LEU 95 far 0 83 0 - 7.0-8.1 HB2 PHE 38 - HG LEU 42 far 0 99 0 - 8.0-8.6 HB3 ASP 40 - HG LEU 42 far 0 95 0 - 8.2-8.7 HE2 LYS 76 - QD1 LEU 95 far 0 99 0 - 8.7-10.7 HE3 LYS 76 - QD1 LEU 95 far 0 100 0 - 9.3-11.3 HE2 LYS 114 - QD1 LEU 95 far 0 100 0 - 9.8-13.2 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 = 0.96: HB ILE 91 + QD1 LEU 95 OK 81 97 95 88 4.1-4.7 9930/9074=26, ~9075=23...(13) QE MET 46 + HG LEU 42 OK 59 98 60 100 4.1-4.8 10701/2.1=78...(12) HG2 MET 46 + HG LEU 42 OK 48 88 55 100 2.9-5.1 ~8151=54, ~8151=51...(16) HG2 MET 59 - QD1 LEU 95 far 9 87 10 - 4.4-5.9 HG3 MET 59 - QD1 LEU 95 poor 8 92 25 34 4.1-6.3 3.0/9072=20, 9128/941=9...(5) HG2 MET 68 - QD1 LEU 95 far 0 92 0 - 5.6-5.9 HG3 GLN 25 - QD1 LEU 95 far 0 92 0 - 7.1-8.6 HG3 GLN 47 - HG LEU 42 far 0 96 0 - 9.4-10.4 HG2 GLN 47 - HG LEU 42 far 0 96 0 - 9.4-10.7 HB3 PRO 118 - HG LEU 42 far 0 99 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 9072 from aliabs.peaks (1.93, 0.83, 26.88 ppm; 4.72 A increased from 3.78 A): 2 out of 10 assignments used, quality = 0.78: HB3 LEU 69 + QD1 LEU 95 OK 71 71 100 100 4.6-4.9 1.8/9073=94, 3.0/9066=77...(26) HB2 MET 59 + QD1 LEU 95 OK 24 87 95 29 4.3-5.9 10108/941=10...(6) QE MET 68 - QD1 LEU 95 far 0 92 0 - 5.1-5.5 HB ILE 101 - QD1 LEU 95 far 0 68 0 - 7.2-7.7 HB3 PRO 52 - HG LEU 42 far 0 98 0 - 8.3-9.8 HB2 PRO 118 - HG LEU 42 far 0 99 0 - 8.4-9.1 HB2 ARG 89 - QD1 LEU 95 far 0 100 0 - 8.5-9.4 HB3 PRO 98 - QD1 LEU 95 far 0 81 0 - 8.8-9.2 HB3 LEU 69 - HG LEU 42 far 0 69 0 - 9.5-9.9 HB3 GLU 122 - HG LEU 42 far 0 76 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 9073 from aliabs.peaks (1.39, 0.83, 26.88 ppm; 4.02 A): 1 out of 9 assignments used, quality = 0.98: HB2 LEU 69 + QD1 LEU 95 OK 98 98 100 100 3.2-3.7 3.0/9066=60...(22) HB3 LEU 39 - HG LEU 42 far 0 88 0 - 5.4-6.5 HG LEU 116 - HG LEU 42 far 0 95 0 - 5.6-6.2 HG LEU 116 - QD1 LEU 95 far 0 97 0 - 7.7-8.2 HG2 ARG 49 - HG LEU 42 far 0 99 0 - 7.9-9.5 HG3 LYS 93 - QD1 LEU 95 far 0 78 0 - 8.2-8.5 HB VAL 82 - QD1 LEU 95 far 0 100 0 - 9.2-9.5 HB2 ARG 109 - QD1 LEU 95 far 0 100 0 - 9.2-10.1 HB2 LEU 69 - HG LEU 42 far 0 96 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 9074 from aliabs.peaks (1.16, 0.83, 26.88 ppm; 3.00 A): 2 out of 8 assignments used, quality = 0.99: QG2 THR 92 + QD1 LEU 95 OK 94 100 100 94 2.7-3.1 3006/9067=39...(26) QD1 LEU 69 + QD1 LEU 95 OK 76 81 100 94 1.7-1.9 2.1/10116=35...(22) HG LEU 64 - QD1 LEU 95 far 0 98 0 - 3.9-4.3 HB2 LEU 72 - QD1 LEU 95 far 0 76 0 - 6.0-6.3 QB ALA 105 - QD1 LEU 95 far 0 68 0 - 7.4-7.7 HG12 ILE 56 - QD1 LEU 95 far 0 63 0 - 8.8-11.0 HG2 LYS 76 - QD1 LEU 95 far 0 99 0 - 8.9-9.4 HG12 ILE 56 - HG LEU 42 far 0 61 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 9075 from aliabs.peaks (3.69, 0.80, 22.82 ppm; 4.01 A): 4 out of 14 assignments used, quality = 0.96: HA THR 92 + QD2 LEU 95 OK 76 76 100 100 3.4-3.7 9067/2.1=74...(24) HA ILE 91 + QD2 LEU 95 OK 58 71 100 82 3.5-3.8 8964/8733=22...(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 3.6-4.0 11545/3.9=31...(23) HA ILE 83 - QD1 LEU 79 far 0 91 0 - 4.7-5.0 HA THR 92 - QD2 LEU 72 far 0 37 0 - 6.2-6.5 HA ILE 136 - QD1 LEU 79 far 0 78 0 - 6.7-7.1 HB THR 74 - QD2 LEU 72 far 0 31 0 - 7.7-7.8 HA THR 107 - QD1 LEU 79 far 0 69 0 - 7.9-8.1 HA ILE 91 - QD1 LEU 79 far 0 67 0 - 8.0-8.3 HA ILE 91 - QG2 THR 74 far 0 40 0 - 8.2-8.7 HB THR 74 - QD1 LEU 79 far 0 61 0 - 8.4-8.9 HA THR 92 - QD1 LEU 79 far 0 72 0 - 9.3-9.6 HB THR 74 - QD2 LEU 95 far 0 65 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 9078 from aliabs.peaks (0.86, 3.12, 36.78 ppm; 6.42 A): 1 out of 4 assignments used, quality = 0.96: QD2 LEU 97 + HB3 ASN 96 OK 96 96 100 100 3.0-3.7 7159/7152=94, 9126=90...(13) QD1 LEU 64 - HB3 ASN 96 far 5 100 5 - 6.7-7.4 QG2 ILE 101 - HB3 ASN 96 far 0 60 0 - 9.7-10.8 QG2 ILE 56 - HB3 ASN 96 far 0 65 0 - 9.7-10.4 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 8 assignments used, quality = 1.00: HB2 LEU 95 + HA ASN 96 OK 95 95 100 100 5.8-6.2 4.6/7130=100...(22) HD3 LYS 93 + HA ASN 96 OK 93 96 100 97 5.5-6.8 4.9/9085=92, ~11356=60 HB2 MET 68 - HA ASP 30 far 2 43 5 - 7.1-8.4 HB2 MET 68 - HA ASN 96 far 0 85 0 - 7.7-8.5 HB2 LEU 95 - HA ASP 30 far 0 51 0 - 8.3-9.4 HB VAL 71 - HA ASP 30 far 0 51 0 - 8.8-10.3 HG2 ARG 89 - HA ASN 96 far 0 95 0 - 9.4-12.8 HG3 LYS 34 - HA ASP 30 far 0 36 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 9083 from aliabs.peaks (0.79, 4.38, 53.63 ppm; 6.31 A increased from 5.61 A): 1 out of 7 assignments used, quality = 1.00: QD2 LEU 95 + HA ASN 96 OK 100 100 100 100 6.1-6.2 7128/7130=99...(13) QD2 LEU 95 - HA ASP 30 far 0 58 0 - 7.3-8.4 QD2 LEU 72 - HA ASP 30 far 0 58 0 - 7.4-8.7 QD2 LEU 72 - HA ASN 96 far 0 100 0 - 7.5-8.2 QD1 LEU 72 - HA ASN 96 far 0 73 0 - 8.6-9.2 QD1 LEU 108 - HA ASN 96 far 0 60 0 - 8.8-9.3 QD1 LEU 72 - HA ASP 30 far 0 36 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 9084 from aliabs.peaks (0.88, 4.38, 53.63 ppm; 6.80 A): 3 out of 6 assignments used, quality = 0.98: QD1 LEU 97 + HA ASN 96 OK 85 85 100 100 6.2-6.3 4.8/7150=97, ~7125=91...(19) QD2 LEU 97 + HA ASN 96 OK 71 71 100 100 4.2-4.7 5.0/7150=96, ~7125=91...(16) QD1 ILE 101 + HA ASN 96 OK 44 87 75 68 6.7-7.5 10171/7150=67 QD1 LEU 64 - HA ASN 96 far 0 99 0 - 7.9-8.3 QD2 LEU 97 - HA ASP 30 far 0 34 0 - 9.1-10.5 QG2 ILE 101 - HA ASN 96 far 0 90 0 - 9.8-11.0 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 = 0.85: HA LYS 93 + HA ASN 96 OK 85 89 100 95 3.4-4.1 11692/7130=65, 11040=64...(7) HB THR 92 - HA ASN 96 far 0 97 0 - 5.9-6.5 HB THR 99 - HA ASN 96 far 0 63 0 - 6.7-9.0 Violated in 1 structures by 0.01 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 1.8-1.9 2.1/10105=96...(34) HA LYS 93 + HB3 LEU 97 OK 66 68 100 97 4.2-4.9 2.9/10103=53...(9) HB THR 99 - HB3 LEU 97 poor 13 85 25 61 4.1-6.5 10162/10105=43...(6) HA LEU 95 - HB3 LEU 97 far 0 68 0 - 6.8-7.2 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 1 assignment used, quality = 1.00: HD2 PRO 98 + HB3 LEU 97 OK 100 100 100 100 3.2-4.0 4.8=100 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 5 assignments used, quality = 0.97: HB THR 92 + HB2 LEU 97 OK 97 97 100 100 3.3-3.6 2.1/10128=92...(35) HB THR 99 - HB2 LEU 97 far 0 63 0 - 5.3-7.5 HA LYS 93 - HB2 LEU 97 far 0 89 0 - 5.8-6.4 HA ILE 101 - HB2 LEU 97 far 0 65 0 - 6.3-6.9 HB THR 102 - HB2 LEU 97 far 0 99 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 9110 from aliabs.peaks (3.89, 1.60, 41.43 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 98 + HB2 LEU 97 OK 100 100 100 100 3.2-4.1 4.8=100 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 3 assignments used, quality = 1.00: HD2 PRO 98 + HB2 LEU 97 OK 100 100 100 100 1.8-2.8 4.8=100 HB3 TYR 112 + HB2 LEU 79 OK 64 64 100 100 4.5-5.5 8727/3.1=76, ~8717=57...(16) HA THR 74 - HB2 LEU 79 far 0 66 0 - 6.2-6.6 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 - 6.8-7.7 HZ2 TRP 88 - QD1 LEU 64 far 0 61 0 - 7.9-8.6 HD2 HIS 14 - QD2 LEU 97 far 0 71 0 - 8.8-14.7 HZ PHE 23 - QD1 LEU 64 far 0 46 0 - 8.9-10.7 QD PHE 67 - QD2 LEU 97 far 0 96 0 - 9.0-9.6 HZ PHE 23 - QD2 LEU 97 far 0 78 0 - 9.6-11.1 Violated in 20 structures by 1.75 A. Peak 9113 from aliabs.peaks (4.25, 0.89, 26.03 ppm; 3.75 A increased from 3.53 A): 1 out of 5 assignments used, quality = 1.00: HB THR 92 + QD1 LEU 97 OK 100 100 100 100 2.6-3.6 2.1/9130=87, 3.0/9116=61...(36) HA LEU 95 - QD1 LEU 97 far 0 73 0 - 5.4-5.9 HA LYS 93 - QD1 LEU 97 far 0 63 0 - 5.4-6.1 HB THR 99 - QD1 LEU 97 far 0 89 0 - 5.6-7.7 HB THR 102 - QD1 LEU 97 far 0 87 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 9115 from aliabs.peaks (3.89, 0.89, 26.03 ppm; 5.50 A increased from 4.40 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 98 + QD1 LEU 97 OK 100 100 100 100 4.7-5.5 4.6=100 HA MET 68 - QD1 LEU 97 far 0 57 0 - 8.3-8.7 HA LEU 72 - QD1 LEU 97 far 0 73 0 - 9.8-10.2 Violated in 2 structures by 0.00 A. Peak 9116 from aliabs.peaks (3.66, 0.89, 26.03 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: HA THR 92 + QD1 LEU 97 OK 100 100 100 100 2.0-2.9 9017=68, 3006/9130=67...(37) HA2 GLY 94 - QD1 LEU 97 far 0 96 0 - 7.3-7.7 Violated in 0 structures by 0.00 A. Peak 9117 from aliabs.peaks (3.43, 0.89, 26.03 ppm; 4.62 A increased from 4.35 A): 1 out of 2 assignments used, quality = 0.98: HD2 PRO 98 + QD1 LEU 97 OK 98 98 100 100 3.5-4.4 4.6=100 HB3 TYR 112 - QD1 LEU 97 far 0 76 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 9122 from aliabs.peaks (4.22, 0.85, 22.49 ppm; 5.65 A increased from 4.76 A): 1 out of 8 assignments used, quality = 0.99: HA LYS 93 + QD2 LEU 97 OK 99 99 100 100 5.3-5.7 11692/10138=71...(11) HA PHE 67 - QD1 LEU 64 far 0 60 0 - 6.2-7.3 HA ILE 101 - QD2 LEU 97 far 0 100 0 - 7.3-7.9 HA TRP 88 - QD1 LEU 64 far 0 34 0 - 7.4-8.6 HA LYS 93 - QD1 LEU 64 far 0 65 0 - 8.0-8.4 HA TRP 88 - QD2 LEU 97 far 0 60 0 - 9.1-9.9 HA ILE 101 - QD1 LEU 64 far 0 67 0 - 9.8-11.1 HB THR 102 - QD2 LEU 97 far 0 89 0 - 9.9-11.1 Violated in 1 structures by 0.00 A. Peak 9123 from aliabs.peaks (3.90, 0.85, 22.49 ppm; 4.06 A increased from 3.61 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 98 + QD2 LEU 97 OK 100 100 100 100 3.5-3.9 9137=97, 1.8/9125=88...(13) HA TYR 112 - QD1 LEU 64 far 0 34 0 - 5.2-5.9 HD3 PRO 98 - QD1 LEU 64 far 0 67 0 - 7.9-9.0 HA TYR 112 - QD2 LEU 97 far 0 60 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 9124 from aliabs.peaks (3.66, 0.85, 22.49 ppm; 4.60 A): 1 out of 4 assignments used, quality = 0.99: HA THR 92 + QD2 LEU 97 OK 99 99 100 100 4.0-4.4 9116/2.1=94...(43) HA THR 92 - QD1 LEU 64 poor 17 66 90 29 4.4-5.0 9116/3228=17, 9067/941=7...(5) HA2 GLY 94 - QD2 LEU 97 far 0 99 0 - 6.9-7.5 HA2 GLY 94 - QD1 LEU 64 far 0 66 0 - 8.0-8.4 Violated in 0 structures by 0.00 A. Peak 9125 from aliabs.peaks (3.42, 0.85, 22.49 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: HD2 PRO 98 + QD2 LEU 97 OK 100 100 100 100 3.1-3.5 9133=94, 1.8/9123=63...(12) HB3 TYR 112 - QD1 LEU 64 far 0 64 0 - 6.1-6.9 HD2 PRO 98 - QD1 LEU 64 far 0 67 0 - 7.1-8.2 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 9 assignments used, quality = 0.89: HB3 ASN 96 + QD2 LEU 97 OK 89 89 100 100 3.0-3.7 1.8/9081=86, 9078=83...(13) HB3 ASN 96 - QD1 LEU 64 far 0 54 0 - 6.7-7.4 HA ALA 105 - QD1 LEU 64 far 0 67 0 - 7.5-8.4 HA ALA 105 - QD2 LEU 97 far 0 100 0 - 8.7-9.2 HB3 TRP 88 - QD1 LEU 64 far 0 37 0 - 8.9-9.7 HB3 ASP 30 - QD2 LEU 97 far 0 60 0 - 9.0-10.7 HB3 ASP 30 - QD1 LEU 64 far 0 34 0 - 9.1-10.6 HB3 TRP 88 - QD2 LEU 97 far 0 65 0 - 9.8-10.4 HB3 PHE 106 - QD1 LEU 64 far 0 44 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 9127 from aliabs.peaks (2.37, 0.85, 22.49 ppm; 5.04 A increased from 4.48 A): 2 out of 5 assignments used, quality = 0.69: HG2 MET 59 + QD2 LEU 97 OK 57 57 100 100 2.7-5.2 3.0/10108=64, ~10109=58...(25) HG2 MET 59 + QD1 LEU 64 OK 27 32 85 100 3.9-5.7 3.4/10130=88, ~11013=50...(19) HG2 GLN 25 - QD2 LEU 97 far 0 100 0 - 5.8-7.2 HB2 PRO 98 - QD2 LEU 97 far 0 81 0 - 6.5-6.8 HG2 GLN 25 - QD1 LEU 64 far 0 67 0 - 7.1-8.3 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 = 0.99: HG2 MET 59 + QD1 LEU 97 OK 93 93 100 100 1.9-4.1 8378/2.1=78, 3.4/9129=65...(29) HG3 MET 59 + QD1 LEU 97 OK 89 89 100 100 2.1-3.8 3.4/9129=65...(31) HB ILE 91 - QD1 LEU 97 far 0 78 0 - 4.9-5.7 HG2 GLN 25 - QD1 LEU 97 far 0 96 0 - 7.3-9.3 HG3 GLN 25 - QD1 LEU 97 far 0 89 0 - 7.5-9.0 Violated in 0 structures by 0.00 A. Peak 9129 from aliabs.peaks (1.99, 0.89, 26.03 ppm; 3.51 A): 1 out of 7 assignments used, quality = 0.82: QE MET 59 + QD1 LEU 97 OK 82 85 100 96 1.9-3.6 10083/9130=52...(23) HB2 GLN 111 - QD1 LEU 97 far 0 100 0 - 5.9-6.9 HB VAL 63 - QD1 LEU 97 far 0 92 0 - 7.4-8.8 HB2 GLU 90 - QD1 LEU 97 far 0 63 0 - 8.5-9.8 HB ILE 56 - QD1 LEU 97 far 0 100 0 - 8.6-10.3 HB3 GLU 90 - QD1 LEU 97 far 0 92 0 - 9.0-9.9 QE MET 11 - QD1 LEU 97 far 0 99 0 - 9.8-11.8 Violated in 2 structures by 0.01 A. Peak 9130 from aliabs.peaks (1.16, 0.89, 26.03 ppm; 2.91 A): 1 out of 6 assignments used, quality = 1.00: QG2 THR 92 + QD1 LEU 97 OK 100 100 100 100 1.7-2.4 9027=71, 2.1/9113=42...(37) QD1 LEU 69 - QD1 LEU 97 far 13 85 15 - 3.2-3.5 HG LEU 64 - QD1 LEU 97 far 0 97 0 - 4.6-5.6 QB ALA 105 - QD1 LEU 97 far 0 63 0 - 6.5-7.1 HB2 LEU 72 - QD1 LEU 97 far 0 81 0 - 7.8-8.3 HG12 ILE 56 - QD1 LEU 97 far 0 68 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 9131 from aliabs.peaks (1.64, 3.42, 50.11 ppm; 4.05 A): 0 out of 3 assignments used, quality = 0.00: HB2 LEU 95 - HD2 PRO 98 far 0 63 0 - 8.0-8.5 HD3 LYS 93 - HD2 PRO 98 far 0 65 0 - 8.1-9.3 HB3 LEU 64 - HD2 PRO 98 far 0 98 0 - 8.4-10.7 Violated in 20 structures by 3.15 A. Peak 9132 from aliabs.peaks (1.24, 3.42, 50.11 ppm; 4.21 A): 2 out of 7 assignments used, quality = 0.99: HG12 ILE 101 + HD2 PRO 98 OK 97 97 100 100 3.6-4.0 2.1/9175=89, 9183/2.3=74...(25) HB3 LEU 97 + HD2 PRO 98 OK 81 81 100 100 3.2-4.0 1.8/9131=80, 3.0/3234=73...(24) QG2 THR 99 - HD2 PRO 98 far 0 71 0 - 5.6-6.8 HG2 LYS 61 - HD2 PRO 98 far 0 96 0 - 6.1-9.0 HG3 LYS 61 - HD2 PRO 98 far 0 85 0 - 6.6-8.9 QG2 THR 107 - HD2 PRO 98 far 0 65 0 - 7.6-8.4 QG2 THR 102 - HD2 PRO 98 far 0 68 0 - 8.3-10.3 Violated in 0 structures by 0.00 A. Peak 9133 from aliabs.peaks (0.86, 3.42, 50.11 ppm; 3.49 A increased from 3.29 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 97 + HD2 PRO 98 OK 97 97 100 100 3.1-3.5 9125=93, 9137/1.8=57...(12) QD1 LEU 64 - HD2 PRO 98 far 0 99 0 - 7.1-8.2 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 3.2-4.1 9131/1.8=78, 3.0/3233=74...(26) HD3 LYS 61 - HD3 PRO 98 far 0 68 0 - 6.4-10.4 HD2 LYS 61 - HD3 PRO 98 far 0 71 0 - 6.4-9.6 HB3 LEU 64 - HD3 PRO 98 far 0 99 0 - 9.1-11.5 HG LEU 108 - HD3 PRO 98 far 0 93 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 9135 from aliabs.peaks (1.49, 3.89, 50.11 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: HG13 ILE 101 + HD3 PRO 98 OK 100 100 100 100 4.2-4.7 10137/1.8=100...(25) Violated in 0 structures by 0.00 A. Peak 9136 from aliabs.peaks (1.25, 3.89, 50.11 ppm; 4.92 A increased from 4.37 A): 1 out of 6 assignments used, quality = 0.97: HB3 LEU 97 + HD3 PRO 98 OK 97 97 100 100 4.4-4.9 4.8=100 HG12 ILE 101 - HD3 PRO 98 poor 20 78 25 - 4.8-5.5 HG2 LYS 61 - HD3 PRO 98 far 0 100 0 - 5.9-9.3 QG2 THR 99 - HD3 PRO 98 far 0 93 0 - 6.0-6.8 HG3 LYS 61 - HD3 PRO 98 far 0 99 0 - 6.2-8.6 QG2 THR 102 - HD3 PRO 98 far 0 92 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 9137 from aliabs.peaks (0.88, 3.89, 50.11 ppm; 3.74 A increased from 3.32 A): 2 out of 5 assignments used, quality = 0.97: QD1 ILE 101 + HD3 PRO 98 OK 90 90 100 100 3.3-3.6 9173=85, 9175/1.8=72...(32) QD2 LEU 97 + HD3 PRO 98 OK 65 65 100 99 3.5-3.9 9133/1.8=64, 3.1/9134=46...(13) QD1 LEU 97 - HD3 PRO 98 far 0 89 0 - 4.7-5.5 QG2 ILE 101 - HD3 PRO 98 far 0 93 0 - 6.1-6.5 QD1 LEU 64 - HD3 PRO 98 far 0 97 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 9138 from aliabs.peaks (1.51, 3.42, 50.11 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.81: HG13 ILE 101 + HD2 PRO 98 OK 81 81 100 100 2.9-3.7 2.1/9175=97, ~9173=76...(22) HG2 LYS 93 - HD2 PRO 98 far 0 65 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 9139 from aliabs.peaks (1.27, 4.55, 62.62 ppm; 4.43 A): 1 out of 6 assignments used, quality = 1.00: QG2 THR 99 + HA PRO 98 OK 100 100 100 100 3.4-3.9 9156=100, 3300/7162=73...(6) HB3 LEU 97 - HA PRO 98 far 0 99 0 - 5.0-5.2 QB ALA 104 - HA PRO 98 far 0 71 0 - 5.9-7.4 HG2 LYS 61 - HA PRO 98 far 0 92 0 - 8.7-12.1 HG3 LYS 61 - HA PRO 98 far 0 99 0 - 9.0-12.0 QG2 THR 102 - HA PRO 98 far 0 100 0 - 9.9-11.7 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 3.9-4.9 9175/3.6=80, 8304/2.3=79...(13) QD1 LEU 97 - HA PRO 98 far 0 97 0 - 6.4-6.6 QG2 ILE 101 - HA PRO 98 far 0 99 0 - 6.8-7.9 QD1 LEU 64 - HA PRO 98 far 0 90 0 - 9.5-10.5 Violated in 1 structures by 0.00 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 3.3-4.3 2.1/8304=100, 10136=100...(28) Violated in 0 structures by 0.00 A. Peak 9142 from aliabs.peaks (0.87, 2.04, 27.30 ppm; 3.45 A): 2 out of 10 assignments used, quality = 0.86: QD1 ILE 101 + HG2 PRO 98 OK 81 81 100 100 2.0-2.7 2.1/9183=58, 9180=57...(37) QD1 ILE 101 + HG3 PRO 98 OK 29 64 45 100 3.3-3.9 9180/1.8=58, 9175/2.3=48...(37) QG2 ILE 101 - HG2 PRO 98 far 0 85 0 - 4.6-4.8 QD1 LEU 97 - HG2 PRO 98 far 0 78 0 - 4.9-6.0 QD2 LEU 97 - HG2 PRO 98 far 0 78 0 - 5.2-5.5 QD2 LEU 97 - HG3 PRO 98 far 0 62 0 - 5.2-5.6 QG2 ILE 101 - HG3 PRO 98 far 0 68 0 - 5.4-6.1 QD1 LEU 97 - HG3 PRO 98 far 0 62 0 - 5.7-6.7 QD1 LEU 64 - HG2 PRO 98 far 0 100 0 - 8.8-9.9 QD1 LEU 64 - HG3 PRO 98 far 0 86 0 - 9.2-10.4 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 12 assignments used, quality = 0.84: HG12 ILE 101 + HG2 PRO 98 OK 78 78 100 100 3.0-3.6 2.1/9180=75, 9183=68...(33) HG12 ILE 101 + HG3 PRO 98 OK 25 62 40 100 4.1-4.8 ~9180=66, 9183/1.8=60...(34) HB3 LEU 97 - HG2 PRO 98 far 0 97 0 - 4.8-5.6 QG2 THR 99 - HG2 PRO 98 far 0 93 0 - 5.0-5.9 HG2 LYS 61 - HG3 PRO 98 far 0 87 0 - 5.2-8.1 HG3 LYS 61 - HG3 PRO 98 far 0 83 0 - 5.4-8.4 HB3 LEU 97 - HG3 PRO 98 far 0 82 0 - 5.8-6.4 QG2 THR 99 - HG3 PRO 98 far 0 76 0 - 6.0-6.5 HG2 LYS 61 - HG2 PRO 98 far 0 100 0 - 6.2-9.2 HG3 LYS 61 - HG2 PRO 98 far 0 99 0 - 6.2-9.4 QG2 THR 102 - HG2 PRO 98 far 0 92 0 - 7.3-9.0 QG2 THR 102 - HG3 PRO 98 far 0 75 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 9144 from aliabs.peaks (1.32, 2.04, 27.30 ppm; 3.93 A): 2 out of 4 assignments used, quality = 0.98: QB ALA 60 + HG2 PRO 98 OK 92 92 100 100 2.0-2.8 9145/2.3=71, 8327=68...(14) QB ALA 60 + HG3 PRO 98 OK 75 75 100 100 1.9-2.9 8327/1.8=76, 9145/2.3=71...(13) QB ALA 104 - HG2 PRO 98 far 0 60 0 - 4.9-5.4 QB ALA 104 - HG3 PRO 98 far 0 46 0 - 6.2-6.9 Violated in 0 structures by 0.00 A. Peak 9145 from aliabs.peaks (1.31, 3.42, 50.11 ppm; 4.04 A): 1 out of 2 assignments used, quality = 0.68: QB ALA 60 + HD2 PRO 98 OK 68 68 100 100 1.9-2.5 10177/9175=74...(14) QB ALA 104 - HD2 PRO 98 far 0 87 0 - 5.1-5.7 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 2.1-3.0 9145/1.8=86...(13) QB ALA 104 - HD3 PRO 98 far 0 87 0 - 6.6-6.9 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): 1 out of 5 assignments used, quality = 0.88: QD1 ILE 101 + HA THR 99 OK 88 98 100 90 3.1-4.0 3360/10152=48...(8) QD1 LEU 97 - HA THR 99 poor 18 99 25 73 4.4-6.3 9130/10120=69...(3) QG2 ILE 101 - HA THR 99 far 0 97 0 - 5.1-6.2 HB2 LEU 108 - HA THR 99 far 0 68 0 - 9.0-9.9 HB2 LEU 64 - HA THR 99 far 0 90 0 - 9.6-11.4 Violated in 0 structures by 0.00 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 4.1-4.4 2.3/9156=93, 8305=80...(10) Violated in 0 structures by 0.00 A. Peak 9152 from aliabs.peaks (1.90, 1.27, 21.65 ppm; 3.80 A): 0 out of 8 assignments used, quality = 0.00: HB2 ARG 89 - QG2 THR 99 far 6 60 10 - 3.9-6.3 HB3 ARG 89 - QG2 THR 99 far 5 100 5 - 4.0-5.6 HB3 LYS 93 - QG2 THR 99 far 0 95 0 - 4.5-6.0 HB ILE 101 - QG2 THR 99 far 0 100 0 - 5.7-6.8 HB2 MET 59 - QG2 THR 99 far 0 99 0 - 9.1-10.9 HB2 LYS 86 - QG2 THR 99 far 0 87 0 - 9.3-11.7 QE MET 68 - QG2 THR 99 far 0 97 0 - 9.8-11.4 HB2 GLN 62 - QG2 THR 99 far 0 99 0 - 10.0-12.2 Violated in 17 structures by 0.33 A. Peak 9153 from aliabs.peaks (2.00, 1.27, 21.65 ppm; 3.65 A): 0 out of 3 assignments used, quality = 0.00: QE MET 59 - QG2 THR 99 far 0 100 0 - 6.9-8.0 HB3 GLU 90 - QG2 THR 99 far 0 100 0 - 8.4-9.6 HB2 GLU 90 - QG2 THR 99 far 0 95 0 - 8.5-9.7 Violated in 20 structures by 3.28 A. Peak 9154 from aliabs.peaks (1.67, 1.27, 21.65 ppm; 4.38 A increased from 3.51 A): 1 out of 4 assignments used, quality = 0.77: HD3 LYS 93 + QG2 THR 99 OK 77 99 100 77 3.0-4.5 3.0/10116=62...(4) HG2 ARG 89 - QG2 THR 99 far 5 100 5 - 4.6-6.8 HG LEU 97 - QG2 THR 99 far 0 95 0 - 6.8-8.4 HB2 LEU 95 - QG2 THR 99 far 0 100 0 - 9.7-11.3 Violated in 1 structures by 0.01 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 - 4.7-5.5 QD1 LEU 97 - QG2 THR 99 far 0 93 0 - 6.1-7.6 QG2 ILE 101 - QG2 THR 99 far 0 97 0 - 6.4-7.2 QD1 LEU 64 - QG2 THR 99 far 0 95 0 - 9.1-10.5 Violated in 20 structures by 1.99 A. Peak 9156 from aliabs.peaks (4.55, 1.27, 21.65 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.97: HA PRO 98 + QG2 THR 99 OK 97 100 100 97 3.4-3.9 9139=65, 7162/3300=58...(6) HA LEU 97 - QG2 THR 99 far 0 95 0 - 6.1-7.3 Violated in 1 structures by 0.00 A. Peak 9158 from aliabs.peaks (4.53, 4.11, 62.82 ppm; 5.36 A increased from 4.29 A): 1 out of 2 assignments used, quality = 0.92: HA PRO 98 + HA THR 99 OK 92 92 100 100 4.4-5.2 7162/3.0=89, 9156/3.2=82...(11) HA LEU 97 - HA THR 99 far 0 60 0 - 5.9-6.6 Violated in 0 structures by 0.00 A. Peak 9159 from aliabs.peaks (4.56, 4.27, 68.69 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.97: HA PRO 98 + HB THR 99 OK 96 96 100 100 4.6-4.8 3.6/3295=99, 9156/2.1=97...(9) HA LEU 97 + HB THR 99 OK 23 100 25 94 6.1-7.9 9033/10162=75...(4) Violated in 0 structures by 0.00 A. Peak 9161 from aliabs.peaks (1.25, 4.30, 57.98 ppm; 3.90 A increased from 3.67 A): 1 out of 4 assignments used, quality = 0.78: QG2 THR 99 + HA SER 100 OK 78 95 100 83 3.2-3.8 10159/3.0=57...(3) HG12 ILE 101 - HA SER 100 far 0 76 0 - 6.8-7.2 QG2 THR 102 - HA SER 100 far 0 93 0 - 7.1-7.5 HB3 LEU 97 - HA SER 100 far 0 98 0 - 7.4-9.2 Violated in 0 structures by 0.00 A. Peak 9162 from aliabs.peaks (0.89, 4.30, 57.98 ppm; 4.51 A): 0 out of 3 assignments used, quality = 0.00: QD1 ILE 101 - HA SER 100 far 15 100 15 - 4.6-6.2 QG2 ILE 101 - HA SER 100 far 0 100 0 - 5.8-6.0 QD1 LEU 97 - HA SER 100 far 0 100 0 - 7.4-9.4 Violated in 18 structures by 0.61 A. Peak 9164 from aliabs.peaks (1.25, 3.83, 62.85 ppm; 5.20 A): 1 out of 6 assignments used, quality = 0.95: QG2 THR 99 + HB2 SER 100 OK 95 95 100 100 4.1-4.6 10159/1.8=91...(6) HG12 ILE 101 - HB2 SER 100 far 0 76 0 - 5.7-7.9 HB3 LEU 97 - HB2 SER 100 far 0 98 0 - 7.3-9.2 QG2 THR 102 - HB2 SER 100 far 0 93 0 - 7.6-8.5 HG3 LYS 61 - HB2 SER 100 far 0 99 0 - 8.7-12.9 HG2 LYS 61 - HB2 SER 100 far 0 100 0 - 9.0-12.1 Violated in 0 structures by 0.00 A. Peak 9168 from aliabs.peaks (3.84, 1.90, 37.21 ppm; 4.92 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 104 + HB ILE 101 OK 100 100 100 100 2.8-3.7 2.1/9199=99, 9169/2.1=99...(21) HB2 SER 100 - HB ILE 101 far 0 96 0 - 5.6-7.0 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 7 assignments used, quality = 1.00: HA ALA 104 + QG2 ILE 101 OK 100 100 100 100 2.1-2.9 2.1/10181=72, 10199=55...(24) HA GLN 133 - QG2 ILE 136 far 0 69 0 - 4.0-4.2 HA LEU 66 - QG2 ILE 56 far 0 99 0 - 5.2-6.1 HA THR 110 - QG2 ILE 136 far 0 36 0 - 5.5-6.6 HB2 SER 100 - QG2 ILE 101 far 0 95 0 - 6.0-6.9 HA MET 68 - QG2 ILE 56 far 0 91 0 - 9.9-10.7 HA LYS 36 - QG2 ILE 56 far 0 91 0 - 10.0-10.9 Violated in 0 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 = 0.99: HD3 PRO 98 + HG13 ILE 101 OK 99 99 100 100 4.2-4.7 9173/2.1=98, 9135=88...(25) Violated in 0 structures by 0.00 A. Peak 9172 from aliabs.peaks (4.55, 0.89, 13.44 ppm; 3.67 A): 1 out of 4 assignments used, quality = 0.97: HA LEU 97 + QD1 ILE 101 OK 97 97 100 99 3.0-3.9 3.0/10178=61...(18) HA PRO 98 - QD1 ILE 101 far 5 100 5 - 3.9-4.9 HA MET 59 - QD1 ILE 101 far 5 92 5 - 3.9-5.0 HA ASP 13 - QD1 ILE 101 far 0 71 0 - 9.4-10.9 Violated in 4 structures by 0.03 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 3.3-3.6 1.8/9175=83, 2.3/9180=78...(32) Violated in 0 structures by 0.00 A. Peak 9175 from aliabs.peaks (3.43, 0.89, 13.44 ppm; 3.65 A): 1 out of 1 assignment used, quality = 0.99: HD2 PRO 98 + QD1 ILE 101 OK 99 99 100 100 1.9-2.1 2.3/9180=77, 1.8/9173=72...(30) Violated in 0 structures by 0.00 A. Peak 9179 from aliabs.peaks (4.00, 0.89, 13.44 ppm; 5.29 A increased from 4.23 A): 1 out of 5 assignments used, quality = 0.64: HB THR 107 + QD1 ILE 101 OK 64 65 100 98 5.1-5.4 ~9245=45, ~9245=43...(11) HB3 SER 100 - QD1 ILE 101 far 14 97 15 - 4.7-6.7 HB2 SER 103 - QD1 ILE 101 far 0 97 0 - 7.3-8.4 HA VAL 63 - QD1 ILE 101 far 0 81 0 - 7.4-8.6 HA LEU 69 - QD1 ILE 101 far 0 99 0 - 9.3-9.6 Violated in 2 structures by 0.01 A. Peak 9180 from aliabs.peaks (2.03, 0.89, 13.44 ppm; 3.11 A): 2 out of 4 assignments used, quality = 0.97: HG2 PRO 98 + QD1 ILE 101 OK 87 87 100 100 2.0-2.7 2.3/9175=56, 2.3/9173=47...(38) QE MET 59 + QD1 ILE 101 OK 74 85 100 88 2.2-3.2 10407=24, 9200/9195=22...(23) HG3 PRO 98 - QD1 ILE 101 poor 11 57 20 - 3.3-3.9 HB VAL 63 - QD1 ILE 101 far 0 76 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 9181 from aliabs.peaks (2.38, 0.89, 13.44 ppm; 4.21 A increased from 3.74 A): 2 out of 4 assignments used, quality = 0.95: HG3 MET 59 + QD1 ILE 101 OK 80 81 100 99 2.2-4.5 3.4/9180=34...(34) HG2 MET 59 + QD1 ILE 101 OK 77 87 90 99 1.9-4.6 8328/8319=38...(36) HB ILE 91 - QD1 ILE 101 far 0 68 0 - 7.4-7.8 HG2 GLN 25 - QD1 ILE 101 far 0 99 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 9183 from aliabs.peaks (2.05, 1.23, 27.13 ppm; 4.53 A): 2 out of 4 assignments used, quality = 1.00: HG2 PRO 98 + HG12 ILE 101 OK 100 100 100 100 3.0-3.6 9180/2.1=76, ~9175=62...(33) HG3 PRO 98 + HG12 ILE 101 OK 99 99 100 100 4.1-4.8 ~9180=73, ~9175=62...(34) HB3 GLN 62 - HG12 ILE 101 far 0 96 0 - 8.3-9.6 HB3 GLU 37 - HD3 LYS 123 far 0 65 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 9185 from aliabs.peaks (3.12, 0.89, 17.24 ppm; 5.24 A): 1 out of 9 assignments used, quality = 0.69: HD2 ARG 109 + QG2 ILE 136 OK 69 69 100 100 3.4-4.7 1.8/10237=89...(21) HB3 PHE 106 - QG2 ILE 101 far 0 99 0 - 5.9-6.3 HA ALA 105 - QG2 ILE 101 far 0 97 0 - 6.0-6.9 HB3 PHE 106 - QG2 ILE 136 far 0 66 0 - 7.0-8.5 HA VAL 80 - QG2 ILE 136 far 0 55 0 - 7.1-7.3 HA ALA 105 - QG2 ILE 136 far 0 64 0 - 8.6-10.1 HA LEU 79 - QG2 ILE 136 far 0 42 0 - 9.2-9.5 HB3 ASN 96 - QG2 ILE 101 far 0 100 0 - 9.7-10.8 HB3 ASN 96 - QG2 ILE 56 far 0 100 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 9186 from aliabs.peaks (2.37, 0.89, 17.24 ppm; 4.47 A increased from 3.97 A): 2 out of 8 assignments used, quality = 0.83: HG2 MET 59 + QG2 ILE 101 OK 66 73 90 99 3.2-5.5 3.7/10140=54...(34) HG3 MET 59 + QG2 ILE 101 OK 52 65 80 99 2.5-5.2 3.7/10140=54...(32) HG3 MET 59 - QG2 ILE 56 far 0 65 0 - 5.3-8.7 HG3 GLN 25 - QG2 ILE 56 far 0 65 0 - 5.4-7.0 HG2 GLN 25 - QG2 ILE 56 far 0 100 0 - 5.6-6.5 HB2 PRO 98 - QG2 ILE 101 far 0 65 0 - 5.8-6.5 HG2 MET 59 - QG2 ILE 56 far 0 73 0 - 6.0-8.3 HG2 MET 46 - QG2 ILE 56 far 0 67 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 9187 from aliabs.peaks (2.41, 4.21, 60.96 ppm; 6.12 A): 6 out of 12 assignments used, quality = 1.00: HG3 GLN 47 + HA PHE 45 OK 91 92 100 99 4.5-6.2 4.9/6431=74...(9) HG2 MET 46 + HA PHE 45 OK 88 93 95 100 5.6-6.5 6388/3.6=91, ~8172=69...(8) QE MET 46 + HA PHE 43 OK 71 71 100 100 3.6-4.3 10486=63, 10683/4.8=61...(16) HG2 MET 46 + HA PHE 43 OK 69 69 100 100 2.0-3.3 3.3/10486=58, 3.0/971=51...(19) HG3 MET 59 + HA ILE 101 OK 67 97 70 100 5.2-8.8 ~9186=41, 9181/3361=41...(23) HG2 MET 59 + HA ILE 101 OK 28 93 30 100 5.9-8.6 9186/3337=40...(25) HG2 GLN 47 - HA PHE 45 far 14 92 15 - 6.1-7.6 HG2 GLN 47 - HA PHE 43 far 0 68 0 - 6.6-8.3 HG3 GLN 47 - HA PHE 43 far 0 68 0 - 7.0-8.1 QE MET 46 - HA PHE 45 far 0 95 0 - 7.1-7.5 HB3 PRO 118 - HA PHE 45 far 0 99 0 - 8.9-9.8 HB3 PRO 118 - HA PHE 43 far 0 76 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 9189 from aliabs.peaks (0.89, 4.21, 63.05 ppm; 5.42 A): 1 out of 3 assignments used, quality = 1.00: QG2 ILE 101 + HA THR 102 OK 100 100 100 100 3.8-4.3 3343/3.0=92...(15) QD1 ILE 101 - HA THR 102 far 0 100 0 - 6.5-6.7 QD1 LEU 97 - HA THR 102 far 0 100 0 - 9.0-9.8 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 3.1-4.3 9191/2.1=98, 3343/3.9=94...(9) QD1 ILE 101 + HB THR 102 OK 95 96 100 100 6.3-7.1 ~9191=81, ~9189=73...(7) QD1 LEU 97 - HB THR 102 far 0 95 0 - 8.8-10.1 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 2.8-4.5 9190/2.1=98, 3343/4.0=93...(7) QD1 ILE 101 + QG2 THR 102 OK 95 96 100 100 5.4-7.0 ~9190=80, ~9189=70...(8) QD1 LEU 97 - QG2 THR 102 far 0 95 0 - 7.6-9.2 QD1 LEU 64 - QG2 THR 102 far 0 93 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 9194 from aliabs.peaks (1.15, 3.85, 54.97 ppm; 4.59 A): 1 out of 8 assignments used, quality = 0.99: QG2 THR 92 + HA ALA 104 OK 99 99 100 100 4.0-4.3 9197/2.1=100, 10084=82...(14) QB ALA 105 - HA ALA 104 far 0 87 0 - 5.0-5.0 QD1 LEU 69 - HA MET 68 far 0 33 0 - 5.5-5.6 QD1 LEU 69 - HA ALA 104 far 0 60 0 - 7.0-7.5 HG LEU 64 - HA MET 68 far 0 67 0 - 8.6-9.2 QG2 THR 92 - HA MET 68 far 0 65 0 - 9.2-9.5 HG2 LYS 76 - HA MET 68 far 0 56 0 - 9.5-9.9 HG LEU 64 - HA ALA 104 far 0 100 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 9195 from aliabs.peaks (0.88, 1.29, 18.45 ppm; 2.59 A): 2 out of 8 assignments used, quality = 0.95: QD1 ILE 101 + QB ALA 104 OK 82 87 100 94 2.1-2.8 3.1/10181=29...(21) QG2 ILE 101 + QB ALA 104 OK 70 90 80 97 2.0-3.1 10181=51, 2.1/9199=41...(20) QD1 LEU 97 - QB ALA 104 far 0 85 0 - 3.2-4.3 QD2 LEU 97 - QB ALA 104 far 0 71 0 - 5.3-6.0 QD1 LEU 64 - QB ALA 104 far 0 99 0 - 6.0-7.1 QG2 ILE 83 - QB ALA 104 far 0 97 0 - 8.5-9.4 QG2 ILE 56 - QB ALA 104 far 0 93 0 - 9.8-10.4 QG2 ILE 136 - QB ALA 104 far 0 87 0 - 9.8-11.0 Violated in 0 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 2.5-2.9 10172=70, 2.1/9201=46...(15) QD2 LEU 108 - QB ALA 104 far 0 96 0 - 3.8-4.0 QG2 VAL 73 - QB ALA 104 far 0 68 0 - 7.8-8.1 QD1 LEU 87 - QB ALA 104 far 0 81 0 - 9.5-9.9 QD1 LEU 72 - QB ALA 104 far 0 76 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 9197 from aliabs.peaks (1.15, 1.29, 18.45 ppm; 2.74 A): 1 out of 4 assignments used, quality = 0.95: QG2 THR 92 + QB ALA 104 OK 95 99 100 95 2.4-2.6 10088=60, 10083/9200=29...(16) QB ALA 105 - QB ALA 104 far 0 85 0 - 3.4-3.6 QD1 LEU 69 - QB ALA 104 far 0 63 0 - 6.0-6.3 HG LEU 64 - QB ALA 104 far 0 100 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 9198 from aliabs.peaks (3.10, 1.29, 18.45 ppm; 4.35 A): 1 out of 4 assignments used, quality = 0.99: HA ALA 105 + QB ALA 104 OK 99 99 100 100 3.6-3.7 2.9/7227=87, 2.1/9222=84...(12) HB3 TRP 88 - QB ALA 104 far 0 71 0 - 4.7-5.2 HB3 PHE 106 - QB ALA 104 far 0 71 0 - 5.7-6.0 HB3 ASN 96 - QB ALA 104 far 0 85 0 - 9.4-10.2 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 9 assignments used, quality = 0.99: HB ILE 101 + QB ALA 104 OK 99 99 100 100 1.9-1.9 10176=97, 2.1/10181=63...(22) HB2 MET 59 - QB ALA 104 far 0 100 0 - 4.7-6.7 HB3 ARG 89 - QB ALA 104 far 0 96 0 - 5.6-6.4 HB2 ARG 89 - QB ALA 104 far 0 81 0 - 5.6-7.1 HB3 LYS 93 - QB ALA 104 far 0 81 0 - 7.6-7.8 HB2 LYS 86 - QB ALA 104 far 0 97 0 - 8.5-9.7 HB2 GLN 62 - QB ALA 104 far 0 92 0 - 8.5-10.5 HB3 GLN 111 - QB ALA 104 far 0 93 0 - 8.8-9.5 HG13 ILE 83 - QB ALA 104 far 0 89 0 - 9.8-10.5 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 4 assignments used, quality = 0.88: QE MET 59 + QB ALA 104 OK 88 90 100 98 2.1-3.2 10405=68, 10402/2.1=45...(12) HB2 GLN 111 - QB ALA 104 far 0 100 0 - 7.7-8.3 HB2 GLU 90 - QB ALA 104 far 0 71 0 - 8.9-9.3 HB3 GLU 90 - QB ALA 104 far 0 96 0 - 9.8-10.1 Violated in 1 structures by 0.00 A. Peak 9201 from aliabs.peaks (1.62, 1.29, 18.45 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.97: HG LEU 108 + QB ALA 104 OK 97 98 100 99 3.6-3.8 2.1/9196=85...(14) HB2 LEU 97 - QB ALA 104 far 0 97 0 - 4.1-4.9 HB3 LEU 64 - QB ALA 104 far 0 96 0 - 8.0-9.3 HD2 LYS 61 - QB ALA 104 far 0 83 0 - 8.5-12.4 HD3 LYS 61 - QB ALA 104 far 0 81 0 - 9.1-12.2 HB2 LEU 87 - QB ALA 104 far 0 100 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 9202 from aliabs.peaks (2.38, 1.29, 18.45 ppm; 5.83 A): 2 out of 3 assignments used, quality = 0.96: HG2 MET 59 + QB ALA 104 OK 83 87 95 100 3.7-6.5 3.4/9200=99, ~10402=71...(12) HG3 MET 59 + QB ALA 104 OK 77 81 95 100 4.3-6.4 3.4/9200=99, ~10402=71...(11) HB ILE 91 - QB ALA 104 far 0 68 0 - 6.2-6.5 Violated in 0 structures by 0.00 A. Peak 9203 from aliabs.peaks (4.01, 1.29, 18.45 ppm; 4.40 A increased from 3.70 A): 1 out of 4 assignments used, quality = 0.93: HB THR 107 + QB ALA 104 OK 93 93 100 100 4.0-4.3 3403/2.1=83...(13) HB2 SER 103 - QB ALA 104 far 0 100 0 - 5.5-5.8 HB3 SER 100 - QB ALA 104 far 0 100 0 - 6.0-7.0 HA LEU 69 - QB ALA 104 far 0 99 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 9204 from aliabs.peaks (4.23, 1.29, 18.45 ppm; 4.41 A increased from 3.53 A): 2 out of 5 assignments used, quality = 0.98: HB THR 92 + QB ALA 104 OK 89 89 100 100 4.1-4.4 2.1/9197=99...(14) HA ILE 101 + QB ALA 104 OK 81 81 100 100 4.1-4.2 3.0/9199=83...(23) HA THR 102 - QB ALA 104 far 8 85 10 - 4.6-5.4 HB THR 102 - QB ALA 104 far 0 100 0 - 5.6-6.1 HA LYS 93 - QB ALA 104 far 0 97 0 - 7.3-7.8 Violated in 0 structures by 0.00 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 4.3-4.5 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 1.9-2.0 8926=45, 2.6/8922=37...(13) Violated in 0 structures by 0.00 A. Peak 9211 from aliabs.peaks (3.30, 1.13, 17.85 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.92: HB2 TRP 88 + QB ALA 105 OK 92 95 100 98 2.4-2.9 1.8/8927=51, 8928=44...(10) HD3 ARG 109 - QB ALA 105 far 0 76 0 - 7.0-8.2 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...(13) HA THR 110 - QB ALA 105 far 0 81 0 - 8.7-9.1 HB2 SER 100 - QB ALA 105 far 0 99 0 - 9.2-10.2 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 4 assignments used, quality = 1.00: HA PHE 106 + QB ALA 105 OK 100 100 100 100 3.7-3.9 3.0/7237=82, 3.0/9228=59...(13) HA LYS 86 + QB ALA 105 OK 45 98 90 51 4.0-4.5 11698/11675=29...(4) HB3 SER 103 - QB ALA 105 far 0 99 0 - 6.1-6.5 HA3 GLY 143 - QB ALA 105 far 0 100 0 - 6.7-12.7 Violated in 0 structures by 0.00 A. Peak 9215 from aliabs.peaks (4.21, 1.13, 17.85 ppm; 4.65 A increased from 3.91 A): 1 out of 6 assignments used, quality = 0.87: HA TRP 88 + QB ALA 105 OK 87 87 100 100 4.3-4.5 3.0/9211=85...(12) HA THR 102 - QB ALA 105 far 0 97 0 - 7.2-7.8 HB THR 102 - QB ALA 105 far 0 63 0 - 8.2-9.2 HA LYS 85 - QB ALA 105 far 0 68 0 - 8.2-8.8 HA ILE 101 - QB ALA 105 far 0 99 0 - 8.3-8.5 HA LYS 93 - QB ALA 105 far 0 87 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 9219 from aliabs.peaks (0.75, 3.10, 54.99 ppm; 4.15 A): 1 out of 5 assignments used, quality = 0.93: QD1 LEU 108 + HA ALA 105 OK 93 93 100 100 1.9-2.1 9260=85, 9221/2.1=84...(17) QD2 LEU 108 - HA ALA 105 far 5 99 5 - 4.4-4.8 QG2 VAL 73 - HA ALA 105 far 0 78 0 - 6.8-7.0 QD1 LEU 87 - HA ALA 105 far 0 71 0 - 8.9-9.1 QD1 ILE 136 - HA ALA 105 far 0 71 0 - 9.2-10.4 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 0 90 0 - 4.8-5.9 QG2 ILE 101 - QB ALA 105 far 0 97 0 - 5.6-6.2 QD1 ILE 101 - QB ALA 105 far 0 95 0 - 6.2-6.7 QD1 LEU 97 - QB ALA 105 far 0 93 0 - 6.5-7.1 QG2 ILE 136 - QB ALA 105 far 0 95 0 - 6.7-8.1 QD1 LEU 64 - QB ALA 105 far 0 95 0 - 7.9-8.7 QG2 VAL 80 - QB ALA 105 far 0 71 0 - 9.7-10.3 Violated in 20 structures by 0.81 A. Peak 9221 from aliabs.peaks (0.76, 1.13, 17.85 ppm; 3.53 A increased from 3.32 A): 1 out of 5 assignments used, quality = 0.98: QD1 LEU 108 + QB ALA 105 OK 98 99 100 100 3.2-3.4 9219/2.1=55...(26) QD2 LEU 108 - QB ALA 105 far 0 100 0 - 5.3-5.6 QG2 VAL 73 - QB ALA 105 far 0 90 0 - 6.8-7.0 QD1 ILE 136 - QB ALA 105 far 0 85 0 - 7.7-8.7 QD1 LEU 72 - QB ALA 105 far 0 95 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 9222 from aliabs.peaks (1.28, 1.13, 17.85 ppm; 3.63 A increased from 3.42 A): 1 out of 5 assignments used, quality = 0.94: QB ALA 104 + QB ALA 105 OK 94 95 100 100 3.4-3.6 7227/7229=70, 4.1=70...(11) QG2 THR 99 - QB ALA 105 far 0 93 0 - 6.6-7.9 QG2 THR 102 - QB ALA 105 far 0 95 0 - 6.7-7.5 HB3 LEU 97 - QB ALA 105 far 0 87 0 - 7.8-8.7 HG LEU 79 - QB ALA 105 far 0 65 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 9228 from aliabs.peaks (2.96, 1.13, 17.85 ppm; 4.09 A increased from 3.85 A): 1 out of 4 assignments used, quality = 0.97: HB2 PHE 106 + QB ALA 105 OK 97 97 100 99 3.9-4.0 7239/7237=80, 4.7=66...(7) HA VAL 82 - QB ALA 105 far 0 60 0 - 7.1-7.4 HE3 LYS 85 - QB ALA 105 far 0 87 0 - 9.8-12.1 HE2 LYS 85 - QB ALA 105 far 0 95 0 - 9.9-12.0 Violated in 0 structures by 0.00 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 0 100 0 - 7.7-9.6 Violated in 20 structures by 1.92 A. Peak 9231 from aliabs.peaks (1.93, 7.13, 131.28 ppm; 6.80 A): 0 out of 6 assignments used, quality = 0.00: HB2 ARG 140 - QD PHE 106 lone 2 100 65 2 4.7-7.7 HB ILE 136 - QD PHE 106 far 0 100 0 - 7.7-9.5 HG13 ILE 83 - QD PHE 106 far 0 100 0 - 8.3-9.0 HB2 LYS 86 - QD PHE 106 far 0 98 0 - 8.4-10.4 HB ILE 101 - QD PHE 106 far 0 65 0 - 8.7-9.9 HB2 MET 59 - QD PHE 106 far 0 85 0 - 10.0-12.0 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 3.7-3.9 7237/3.0=93, 9228/3.0=81...(13) 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 2 assignments used, quality = 1.00: HG3 ARG 109 + HA PHE 106 OK 99 99 100 100 4.4-5.0 11591=98, 2.8/3539=88...(9) HG2 ARG 109 + HA PHE 106 OK 59 98 60 100 5.7-6.0 1.8/11591=92...(9) Violated in 0 structures by 0.00 A. Peak 9241 from aliabs.peaks (1.03, 3.71, 66.06 ppm; 4.71 A increased from 4.18 A): 1 out of 4 assignments used, quality = 0.96: QG2 THR 110 + HA THR 107 OK 96 96 100 100 4.4-4.7 10240=93, 2.1/3593=90...(6) QD2 LEU 69 - HA THR 107 far 0 96 0 - 6.9-7.3 HG3 LYS 114 - HA THR 107 far 0 78 0 - 8.2-9.5 QD1 LEU 116 - HA THR 107 far 0 68 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 9242 from aliabs.peaks (0.87, 3.71, 66.06 ppm; 6.67 A): 1 out of 8 assignments used, quality = 0.76: QG2 ILE 101 + HA THR 107 OK 76 78 100 96 5.9-6.3 ~9179=62, 9245/3.2=60...(6) QD1 LEU 97 - HA THR 107 far 0 71 0 - 7.3-8.0 QD1 LEU 64 - HA THR 107 far 0 100 0 - 7.3-8.2 QD1 ILE 101 - HA THR 107 far 0 73 0 - 7.6-8.0 QG2 ILE 136 - HA THR 107 far 0 73 0 - 8.0-9.2 QG2 ILE 83 - HA THR 107 far 0 100 0 - 8.7-9.4 QD2 LEU 97 - HA THR 107 far 0 85 0 - 9.2-10.4 QG2 ILE 56 - HA THR 107 far 0 83 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 9243 from aliabs.peaks (0.89, 4.03, 68.28 ppm; 4.52 A): 1 out of 8 assignments used, quality = 0.99: QG2 ILE 101 + HB THR 107 OK 99 100 100 99 3.6-4.1 9169/3403=76...(10) QD1 ILE 101 - HB THR 107 far 0 100 0 - 5.1-5.4 QD1 LEU 97 - HB THR 107 far 0 100 0 - 5.2-5.8 QD1 LEU 64 - HB THR 107 far 0 73 0 - 6.1-7.1 HB2 LEU 64 - HB THR 107 far 0 65 0 - 6.6-7.3 QG2 ILE 56 - HB THR 107 far 0 100 0 - 9.3-9.9 QG2 ILE 83 - HB THR 107 far 0 65 0 - 9.5-10.4 QG2 ILE 136 - HB THR 107 far 0 100 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 9244 from aliabs.peaks (0.75, 4.03, 68.28 ppm; 4.79 A increased from 4.51 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 108 + HB THR 107 OK 99 99 100 100 4.2-4.7 9246/2.1=90, 2.1/9248=68...(11) QD1 LEU 108 + HB THR 107 OK 93 93 100 100 4.4-4.7 9196/9203=72...(15) QG2 VAL 73 - HB THR 107 far 0 78 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 9245 from aliabs.peaks (0.89, 1.22, 21.95 ppm; 4.28 A increased from 3.43 A): 2 out of 7 assignments used, quality = 0.97: QG2 ILE 101 + QG2 THR 107 OK 96 100 100 96 3.8-4.3 9243/2.1=67...(11) QD1 LEU 97 + QG2 THR 107 OK 24 99 40 62 4.2-5.0 9129/10567=39...(6) QD1 LEU 64 - QG2 THR 107 far 13 85 15 - 4.4-5.1 QD1 ILE 101 - QG2 THR 107 far 0 99 0 - 4.8-5.2 QG2 ILE 56 - QG2 THR 107 far 0 100 0 - 6.3-6.9 QG2 ILE 136 - QG2 THR 107 far 0 99 0 - 8.6-9.6 QG2 ILE 83 - QG2 THR 107 far 0 78 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 9246 from aliabs.peaks (0.74, 1.22, 21.95 ppm; 3.98 A increased from 3.75 A): 1 out of 3 assignments used, quality = 0.93: QD2 LEU 108 + QG2 THR 107 OK 93 95 100 98 3.6-3.9 2.1/9252=66...(13) QD1 LEU 108 - QG2 THR 107 far 0 85 0 - 4.6-5.0 QG2 VAL 73 - QG2 THR 107 far 0 65 0 - 7.5-8.0 Violated in 0 structures by 0.00 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 - 6.0-6.7 QD2 LEU 79 - QG2 THR 107 far 0 78 0 - 8.1-8.5 QD1 LEU 132 - QG2 THR 107 far 0 95 0 - 9.5-10.0 Violated in 20 structures by 1.45 A. Peak 9248 from aliabs.peaks (1.61, 4.03, 68.28 ppm; 5.68 A): 1 out of 4 assignments used, quality = 1.00: HG LEU 108 + HB THR 107 OK 100 100 100 100 3.3-3.6 9252/2.1=97, ~9246=80...(11) HB2 LEU 97 - HB THR 107 far 0 100 0 - 7.2-8.3 HB3 LEU 64 - HB THR 107 far 0 78 0 - 7.5-8.5 HG3 ARG 109 - HB THR 107 far 0 63 0 - 8.3-9.4 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 3 assignments used, quality = 0.99: QE MET 59 + HB THR 107 OK 99 99 100 100 1.9-2.8 10401=93, 10406/2.1=77...(18) HB2 GLN 111 - HB THR 107 far 0 99 0 - 5.4-5.9 QE MET 113 - HB THR 107 far 0 100 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 9250 from aliabs.peaks (1.98, 3.71, 66.06 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.99: HB2 GLN 111 + HA THR 107 OK 97 97 100 100 5.0-5.6 ~9254=73, ~10165=72...(12) QE MET 59 + HA THR 107 OK 73 73 100 100 4.2-5.0 9249/3.0=78...(12) QE MET 113 - HA THR 107 far 0 83 0 - 7.2-7.6 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 5 assignments used, quality = 1.00: QE MET 59 + QG2 THR 107 OK 98 99 100 99 1.8-2.7 10401/2.1=64, 10567=62...(18) HB2 GLN 111 + QG2 THR 107 OK 92 99 100 93 3.2-3.6 3.0/9254=42...(12) QE MET 113 - QG2 THR 107 far 0 100 0 - 7.5-7.8 HB ILE 56 - QG2 THR 107 far 0 95 0 - 8.5-9.5 HB VAL 63 - QG2 THR 107 far 0 100 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 9252 from aliabs.peaks (1.61, 1.22, 21.95 ppm; 4.18 A): 1 out of 5 assignments used, quality = 0.99: HG LEU 108 + QG2 THR 107 OK 99 100 100 99 3.4-3.9 2.1/9246=76, 9248/2.1=48...(13) HB3 LEU 64 - QG2 THR 107 far 0 90 0 - 4.8-5.6 HB2 LEU 97 - QG2 THR 107 far 0 99 0 - 6.3-7.3 HD3 LYS 61 - QG2 THR 107 far 0 89 0 - 8.7-12.5 HD2 LYS 61 - QG2 THR 107 far 0 90 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 9253 from aliabs.peaks (2.39, 1.22, 21.95 ppm; 4.60 A increased from 4.33 A): 2 out of 3 assignments used, quality = 0.99: HG3 MET 59 + QG2 THR 107 OK 96 97 100 100 2.9-4.8 3.4/10567=60, ~10401=46...(18) HG2 MET 59 + QG2 THR 107 OK 79 99 80 100 2.4-5.4 3.4/10567=60, ~10401=46...(18) HB ILE 91 - QG2 THR 107 far 0 90 0 - 7.8-8.6 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 1.9-2.5 1.8/10165=73...(17) HE2 LYS 114 - QG2 THR 107 far 0 65 0 - 5.6-8.7 HE3 LYS 114 - QG2 THR 107 far 0 60 0 - 6.5-9.1 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 = 0.91: HA LEU 69 + QD2 LEU 108 OK 74 87 90 95 4.4-4.8 2037/8473=79...(5) HA LEU 69 + QG2 VAL 73 OK 63 64 100 100 3.2-3.3 11533/8970=70...(11) HA MET 113 - QG2 VAL 73 far 0 77 0 - 7.0-7.3 HA GLU 75 - QG2 VAL 73 far 0 76 0 - 7.7-7.7 HB2 SER 103 - QD2 LEU 108 far 0 78 0 - 7.9-8.8 HB3 SER 103 - QD2 LEU 108 far 0 65 0 - 8.0-9.4 HA MET 113 - QD2 LEU 108 far 0 99 0 - 9.1-9.4 HB3 SER 127 - QG2 VAL 73 far 0 79 0 - 9.5-10.0 HB3 SER 100 - QD2 LEU 108 far 0 78 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 3.4-3.9 ~9053=56, 11723/2.1=53...(14) HA PHE 106 - QD1 LEU 108 far 0 73 0 - 5.5-5.8 HA GLU 75 - QD1 LEU 72 far 0 98 0 - 5.5-5.6 HA LEU 69 - QD1 LEU 72 far 0 57 0 - 5.8-6.0 HA LEU 69 - QD1 LEU 108 far 0 60 0 - 5.9-6.1 HB3 SER 103 - QD1 LEU 108 far 0 90 0 - 7.1-8.3 HA3 GLY 94 - QD1 LEU 108 far 0 81 0 - 7.6-7.9 HA ALA 60 - QD1 LEU 108 far 0 81 0 - 9.2-9.8 HA MET 113 - QD1 LEU 108 far 0 85 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 9259 from aliabs.peaks (4.24, 0.76, 26.39 ppm; 4.38 A increased from 4.12 A): 1 out of 8 assignments used, quality = 0.99: HB THR 92 + QD1 LEU 108 OK 99 99 100 100 4.1-4.2 3.0/10167=73...(16) HB THR 99 - QD1 LEU 108 far 0 71 0 - 6.1-6.6 HA LYS 93 - QD1 LEU 72 far 0 79 0 - 6.8-7.4 HA LYS 93 - QD1 LEU 108 far 0 83 0 - 7.0-7.2 HB THR 92 - QD1 LEU 72 far 0 96 0 - 8.2-8.4 HA THR 102 - QD1 LEU 108 far 0 63 0 - 8.4-9.2 HB THR 102 - QD1 LEU 108 far 0 97 0 - 8.8-9.9 HB THR 99 - QD1 LEU 72 far 0 67 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 9263 from aliabs.peaks (3.10, 0.76, 23.80 ppm; 4.85 A increased from 4.09 A): 1 out of 9 assignments used, quality = 1.00: HA ALA 105 + QD2 LEU 108 OK 100 100 100 100 4.4-4.8 9219/2.1=91, ~9221=70...(15) HA2 GLY 78 - QG2 VAL 73 far 0 58 0 - 5.2-6.3 HB3 TRP 88 - QD2 LEU 108 far 0 65 0 - 5.8-6.1 HB3 TRP 88 - QG2 VAL 73 far 0 46 0 - 6.7-7.0 HA ALA 105 - QG2 VAL 73 far 0 79 0 - 6.8-7.0 HD2 ARG 109 - QG2 VAL 73 far 0 72 0 - 7.3-8.3 HB3 PHE 106 - QD2 LEU 108 far 0 76 0 - 7.7-7.8 HB3 ASN 96 - QD2 LEU 108 far 0 89 0 - 8.0-8.5 HD2 ARG 109 - QD2 LEU 108 far 0 95 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 9265 from aliabs.peaks (2.40, 0.76, 23.80 ppm; 3.97 A): 3 out of 9 assignments used, quality = 1.00: HB ILE 91 + QD2 LEU 108 OK 96 99 100 96 2.8-3.7 9911/2.1=36...(12) HB ILE 91 + QG2 VAL 73 OK 78 78 100 100 3.6-3.9 2.1/8970=95, 3.2/8977=61...(29) HG2 MET 59 + QD2 LEU 108 OK 53 100 55 96 3.7-5.2 3.4/10170=62, 10414=22...(15) HG3 MET 59 - QD2 LEU 108 poor 20 100 20 - 3.2-5.5 HG3 MET 59 - QG2 VAL 73 far 0 80 0 - 8.6-11.1 HG2 MET 59 - QG2 VAL 73 far 0 80 0 - 9.6-10.5 HG3 GLN 25 - QD2 LEU 108 far 0 100 0 - 9.8-11.2 QE MET 46 - QG2 VAL 73 far 0 54 0 - 9.9-10.2 HG2 GLN 25 - QD2 LEU 108 far 0 65 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 9266 from aliabs.peaks (4.18, 0.76, 23.80 ppm; 4.92 A increased from 4.14 A): 3 out of 9 assignments used, quality = 0.93: HA TRP 88 + QG2 VAL 73 OK 78 78 100 100 4.5-4.9 8976/8970=70...(14) HA TRP 88 + QD2 LEU 108 OK 59 99 60 100 4.6-5.5 8932/2.1=95...(13) HA LEU 64 + QD2 LEU 108 OK 24 100 60 41 4.9-5.5 9878=22, 11023/10170=19, ~1819=6 HA LYS 76 - QG2 VAL 73 far 0 52 0 - 7.1-7.2 HA PHE 67 - QG2 VAL 73 far 0 54 0 - 7.6-7.8 HA GLU 120 - QG2 VAL 73 far 0 67 0 - 8.0-8.5 HA LEU 64 - QG2 VAL 73 far 0 80 0 - 8.8-9.4 HA PHE 67 - QD2 LEU 108 far 0 76 0 - 9.3-9.6 HA CYS 121 - QG2 VAL 73 far 0 79 0 - 9.8-10.4 Violated in 0 structures by 0.00 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 1.9-2.1 2.5/9268=69...(21) 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 2.7-3.2 2.5/9267=82...(16) 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 7 assignments used, quality = 0.65: QD1 LEU 79 + HA ARG 109 OK 65 68 100 95 2.2-2.6 2.1/8728=42...(17) QG2 VAL 73 - HA ARG 109 far 0 100 0 - 4.8-5.3 QD1 LEU 108 - HA ARG 109 far 0 99 0 - 5.4-5.5 QD1 ILE 136 - HA ARG 109 far 0 100 0 - 5.5-6.5 QD2 LEU 108 - HA ARG 109 far 0 93 0 - 5.7-5.9 QD2 LEU 95 - HA ARG 109 far 0 73 0 - 9.1-9.9 QG2 THR 74 - HA ARG 109 far 0 65 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 9272 from aliabs.peaks (0.65, 3.61, 60.23 ppm; 4.57 A): 2 out of 5 assignments used, quality = 0.96: QD2 LEU 79 + HA ARG 109 OK 90 90 100 100 3.7-4.1 2.1/9271=89, 8728=58...(14) QD1 ILE 83 + HA ARG 109 OK 57 60 100 96 3.3-4.2 ~11118=41, ~11117=34...(12) QD2 LEU 64 - HA ARG 109 far 0 100 0 - 6.5-7.1 HB3 LEU 116 - HA ARG 109 far 0 83 0 - 8.8-9.2 QD1 LEU 126 - HA ARG 109 far 0 100 0 - 9.5-10.1 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 7 assignments used, quality = 0.96: QD1 ILE 83 + HB2 ARG 109 OK 92 92 100 100 3.6-4.6 9274/3.6=73, 9272/3.0=72...(14) QD1 ILE 83 + HB VAL 82 OK 55 55 100 100 4.2-4.6 6914/6906=80...(16) QD1 LEU 126 - HB VAL 82 far 0 49 0 - 7.0-7.3 QD2 LEU 64 - HB2 ARG 109 far 0 95 0 - 7.7-8.3 QD2 LEU 66 - HB2 ARG 35 far 0 28 0 - 9.6-10.3 QD2 LEU 64 - HB VAL 82 far 0 58 0 - 9.7-10.3 QD1 ILE 56 - HB2 ARG 35 far 0 31 0 - 9.7-11.2 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 3 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=55...(20) QD2 LEU 64 - HD3 ARG 109 far 0 65 0 - 8.1-10.2 HB3 LEU 116 - HD3 ARG 109 far 0 99 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 9275 from aliabs.peaks (0.79, 3.33, 43.50 ppm; 4.46 A increased from 3.96 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 79 + HD3 ARG 109 OK 96 96 100 100 2.9-4.5 9271/3524=50...(27) QD1 ILE 136 + HD3 ARG 109 OK 96 96 100 100 2.2-4.3 9668=93, 9669/1.8=88...(23) QG2 VAL 73 - HD3 ARG 109 far 0 92 0 - 6.5-8.2 QG1 VAL 80 - HD3 ARG 109 far 0 85 0 - 6.7-8.6 QD1 LEU 108 - HD3 ARG 109 far 0 76 0 - 7.4-8.6 QD2 LEU 108 - HD3 ARG 109 far 0 60 0 - 8.2-9.4 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 5.7-6.1 7281/2.9=95, 3539/3.0=94...(10) HA TYR 112 + HA ARG 109 OK 90 90 100 100 5.4-5.9 2.9/7354=100...(7) HA LYS 86 - HA ARG 109 far 0 100 0 - 8.6-9.1 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 1.8-2.6 2.2/9808=59, ~8237=56...(22) QE PHE 106 - QG2 THR 110 poor 18 100 75 23 3.8-4.8 4833=23 QD TYR 115 - QG2 THR 110 far 0 76 0 - 5.7-6.5 H PHE 67 - QG2 VAL 53 far 0 54 0 - 7.4-8.4 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 3.8-5.7 ~7308=76, 3.0/11127=74...(10) HG2 ARG 109 + HA THR 110 OK 97 97 100 100 2.9-5.3 9336/9337=92, ~7308=76...(11) HB2 LEU 79 - HA THR 110 far 0 78 0 - 8.7-9.1 HB3 LEU 79 - HA THR 110 far 0 73 0 - 9.2-9.6 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 2.6-3.1 9337=99, 9333/3600=66...(12) HB2 GLN 111 - HA THR 110 far 0 100 0 - 5.8-5.9 QE MET 59 - HA THR 110 far 0 98 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 9281 from aliabs.peaks (2.76, 3.82, 66.23 ppm; 5.86 A increased from 4.94 A): 2 out of 3 assignments used, quality = 0.98: HG3 MET 113 + HA THR 110 OK 90 90 100 100 5.2-5.9 3.3/9337=99, 3.0/3591=98...(18) HG3 GLN 111 + HA THR 110 OK 82 83 100 100 5.6-6.0 ~9284=64, 7362/7356=52...(11) HE2 LYS 114 - HA THR 110 poor 20 100 20 - 4.9-7.6 Violated in 0 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 3.1-3.7 1.8/9284=99...(10) HE2 LYS 114 + HB THR 110 OK 38 76 50 100 3.6-7.2 ~9290=82, ~9290=82...(10) Violated in 0 structures by 0.00 A. Peak 9284 from aliabs.peaks (2.22, 4.11, 68.41 ppm; 5.87 A increased from 5.21 A): 1 out of 2 assignments used, quality = 0.63: HB2 MET 113 + HB THR 110 OK 63 63 100 100 5.6-5.9 9291/2.1=86, ~3592=78...(11) HB3 PRO 57 - HB THR 110 poor 16 63 25 - 5.9-7.0 Violated in 1 structures by 0.00 A. Peak 9285 from aliabs.peaks (1.99, 4.11, 68.41 ppm; 5.78 A): 2 out of 3 assignments used, quality = 1.00: HB2 GLN 111 + HB THR 110 OK 99 99 100 100 4.4-4.8 3.9/3598=83, 3.0/9284=81...(17) QE MET 113 + HB THR 110 OK 90 90 100 100 5.1-5.6 9288/2.1=98, 9280/3.0=88...(7) QE MET 59 - HB THR 110 far 0 83 0 - 6.4-7.2 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 = 0.97: QG2 THR 107 + HB THR 110 OK 97 100 100 97 3.9-4.3 3.2/3593=66...(9) HB3 LEU 108 - HB THR 110 far 0 73 0 - 7.1-7.6 Violated in 1 structures by 0.00 A. Peak 9287 from aliabs.peaks (2.76, 1.04, 21.00 ppm; 4.19 A): 3 out of 11 assignments used, quality = 0.74: HB3 PHE 43 + QG2 VAL 53 OK 55 55 100 99 2.3-4.3 10932/2.1=55...(13) HG3 GLN 111 + QG2 THR 110 OK 25 83 30 99 4.2-5.1 3.5/9294=52...(15) HE2 LYS 114 + QG2 THR 110 OK 24 100 25 96 3.5-5.6 3.0/9290=67...(9) HE2 LYS 114 - QG2 VAL 53 far 0 73 0 - 5.8-7.9 HB2 ASN 54 - QG2 VAL 53 far 0 54 0 - 6.1-7.1 HG3 MET 113 - QG2 THR 110 far 0 90 0 - 6.1-6.5 HB3 TYR 119 - QG2 VAL 53 far 0 59 0 - 6.3-7.2 HB2 ASP 41 - QG2 VAL 53 far 0 70 0 - 8.3-10.2 HB3 ASP 40 - QG2 VAL 53 far 0 67 0 - 8.5-9.8 HG3 GLN 111 - QG2 VAL 53 far 0 54 0 - 9.1-10.5 HB2 PHE 38 - QG2 VAL 53 far 0 73 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 9288 from aliabs.peaks (2.00, 1.04, 21.00 ppm; 3.90 A): 1 out of 8 assignments used, quality = 0.98: QE MET 113 + QG2 THR 110 OK 98 98 100 100 3.2-3.5 9333=93, 9337/3600=71...(10) HB2 GLN 111 - QG2 THR 110 far 0 100 0 - 5.3-6.0 HG3 PRO 52 - QG2 VAL 53 far 0 72 0 - 5.5-6.9 QE MET 59 - QG2 THR 110 far 0 95 0 - 6.9-7.6 HB ILE 56 - QG2 VAL 53 far 0 70 0 - 7.3-7.9 HB2 GLN 111 - QG2 VAL 53 far 0 73 0 - 8.3-9.4 QE MET 113 - QG2 VAL 53 far 0 69 0 - 9.6-10.4 HB VAL 63 - QG2 VAL 53 far 0 69 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 9289 from aliabs.peaks (1.67, 1.04, 21.00 ppm; 4.99 A increased from 4.43 A): 1 out of 10 assignments used, quality = 0.82: HB2 LYS 114 + QG2 THR 110 OK 82 83 100 99 4.3-5.0 3.6/9290=77...(9) HB2 LYS 114 - QG2 VAL 53 far 0 54 0 - 5.4-6.9 HG13 ILE 136 - QG2 THR 110 far 0 100 0 - 5.5-6.4 HG LEU 26 - QG2 VAL 53 far 0 55 0 - 7.1-8.2 HB2 PRO 57 - QG2 THR 110 far 0 95 0 - 7.1-7.8 HB3 LEU 26 - QG2 VAL 53 far 0 46 0 - 7.2-8.4 HG2 ARG 140 - QG2 THR 110 far 0 90 0 - 7.5-10.5 HD3 LYS 48 - QG2 VAL 53 far 0 73 0 - 8.3-9.6 HB2 PRO 57 - QG2 VAL 53 far 0 64 0 - 8.5-9.5 HD2 LYS 48 - QG2 VAL 53 far 0 72 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 9290 from aliabs.peaks (1.42, 1.04, 21.00 ppm; 3.92 A): 1 out of 7 assignments used, quality = 0.94: HD2 LYS 114 + QG2 THR 110 OK 94 99 100 96 2.0-4.0 1.8/10638=73, 3792=40...(9) HB2 ARG 109 - QG2 THR 110 far 0 65 0 - 4.5-6.0 HG LEU 116 - QG2 VAL 53 far 0 64 0 - 4.8-6.0 HG2 ARG 49 - QG2 VAL 53 far 0 54 0 - 6.6-7.3 HD2 LYS 114 - QG2 VAL 53 far 0 70 0 - 7.7-9.2 HG2 LYS 48 - QG2 VAL 53 far 0 42 0 - 8.4-10.5 HG LEU 116 - QG2 THR 110 far 0 95 0 - 9.2-9.6 Violated in 2 structures by 0.01 A. Peak 9291 from aliabs.peaks (2.20, 1.04, 21.00 ppm; 4.16 A): 2 out of 5 assignments used, quality = 0.97: HB2 MET 113 + QG2 THR 110 OK 95 96 100 99 3.9-4.1 3591/3600=67...(13) HB2 MET 46 + QG2 VAL 53 OK 40 68 60 99 3.2-4.7 1084/10699=62...(15) HB3 PRO 57 - QG2 THR 110 far 0 96 0 - 6.4-7.1 HB3 PRO 57 - QG2 VAL 53 far 0 66 0 - 7.6-8.7 HB2 MET 113 - QG2 VAL 53 far 0 66 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 9293 from aliabs.peaks (4.64, 1.04, 21.00 ppm; 4.73 A increased from 4.45 A): 1 out of 2 assignments used, quality = 0.83: HA GLN 111 + QG2 THR 110 OK 83 83 100 100 3.7-4.6 2.9/3603=78, 5.0/3600=63...(21) HA GLN 111 - QG2 VAL 53 far 0 54 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 9300 from aliabs.peaks (1.42, 3.93, 62.06 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.85: HG LEU 116 + HA TYR 112 OK 85 85 100 100 2.9-3.7 2.1/10223=95...(15) HD2 LYS 114 - HA TYR 112 far 0 100 0 - 7.5-8.3 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 4 assignments used, quality = 1.00: QD1 LEU 116 + HA TYR 112 OK 100 100 100 100 2.7-3.3 10223=79, 2.1/9300=48...(15) QD2 LEU 69 + HA TYR 112 OK 86 90 100 95 2.6-3.1 9297/2.9=49, 8459/3.7=38...(16) QG2 VAL 53 - HA TYR 112 far 0 73 0 - 6.8-7.7 QD1 LEU 29 - HA TYR 112 far 0 68 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 9302 from aliabs.peaks (0.76, 3.93, 62.06 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 108 + HA TYR 112 OK 97 100 100 97 6.0-6.3 8473/11536=91...(4) QG2 VAL 73 + HA TYR 112 OK 96 96 100 100 5.2-5.6 8553/3.7=93, 8600/2.9=91...(7) QD1 LEU 108 - HA TYR 112 far 0 100 0 - 7.6-7.8 QD1 ILE 136 - HA TYR 112 far 0 92 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 9303 from aliabs.peaks (0.66, 3.93, 62.06 ppm; 4.46 A): 2 out of 6 assignments used, quality = 0.90: QD2 LEU 64 + HA TYR 112 OK 85 100 100 85 3.9-4.6 9299/2.9=46...(4) HB3 LEU 116 + HA TYR 112 OK 35 89 40 100 4.5-5.1 3.1/10223=71...(16) QD2 LEU 79 - HA TYR 112 far 4 85 5 - 4.6-5.4 QD1 ILE 83 - HA TYR 112 far 0 68 0 - 7.2-7.9 QD1 ILE 56 - HA TYR 112 far 0 99 0 - 8.5-10.1 QD1 LEU 126 - HA TYR 112 far 0 99 0 - 9.2-10.5 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 3.7-4.2 9398/2.7=94...(21) QD2 LEU 69 + HB2 TYR 112 OK 90 90 100 100 1.9-2.6 8459/2.7=79...(16) QG2 VAL 53 - HB2 TYR 112 far 0 73 0 - 8.8-9.8 QD1 LEU 29 - HB2 TYR 112 far 0 68 0 - 9.0-10.2 HG12 ILE 136 - HB2 TYR 112 far 0 100 0 - 9.2-10.1 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 2 assignments used, quality = 0.76: QD1 LEU 116 + HB3 TYR 112 OK 76 76 100 100 4.6-5.0 ~9300=84, ~9402=82...(18) HG12 ILE 136 - HB3 TYR 112 far 0 85 0 - 7.9-8.6 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 3.0-3.5 7381/3.0=83...(10) Violated in 0 structures by 0.00 A. Peak 9310 from aliabs.peaks (7.14, 2.00, 15.64 ppm; 5.30 A increased from 4.71 A): 1 out of 3 assignments used, quality = 1.00: QD TYR 117 + QE MET 113 OK 100 100 100 100 4.8-5.1 9570/9330=79...(7) HZ PHE 106 - QE MET 113 far 0 98 0 - 6.3-7.3 QD PHE 106 - QE MET 113 far 0 96 0 - 6.5-7.0 Violated in 0 structures by 0.00 A. Peak 9318 from aliabs.peaks (0.78, 4.00, 60.14 ppm; 6.49 A): 2 out of 6 assignments used, quality = 1.00: QD1 ILE 136 + HA MET 113 OK 100 100 100 100 6.1-6.4 10466/3723=99...(6) QD1 LEU 79 + HA MET 113 OK 76 76 100 100 4.1-4.5 2.1/9319=100, ~9317=84...(18) QG2 VAL 73 - HA MET 113 far 0 100 0 - 7.0-7.3 QG2 THR 74 - HA MET 113 far 0 73 0 - 8.6-8.9 QD2 LEU 108 - HA MET 113 far 0 89 0 - 9.1-9.4 QD1 LEU 108 - HA MET 113 far 0 97 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 9319 from aliabs.peaks (0.62, 4.00, 60.14 ppm; 4.35 A): 1 out of 3 assignments used, quality = 0.83: QD2 LEU 79 + HA MET 113 OK 83 83 100 100 2.6-2.8 8729=74, 9326/3.7=55...(17) QD1 LEU 132 - HA MET 113 far 0 92 0 - 5.0-5.3 QD1 LEU 66 - HA MET 113 far 0 92 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 9320 from aliabs.peaks (0.42, 4.00, 60.14 ppm; 5.56 A): 2 out of 3 assignments used, quality = 0.97: QD2 LEU 132 + HA MET 113 OK 93 93 100 100 3.9-4.3 10419=90, 9330/3723=84...(16) HG2 LYS 114 + HA MET 113 OK 50 73 75 91 5.1-7.2 7406/3.6=63, ~9313=48...(5) QG2 VAL 82 - HA MET 113 far 0 93 0 - 9.1-9.6 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 3.9-4.4 2.1/9324=100, ~10301=95...(22) QD2 LEU 79 + HB3 MET 113 OK 83 83 100 100 2.2-2.7 9319/3.0=100, ~8543=81...(18) QD1 LEU 66 - HB3 MET 113 far 0 92 0 - 7.7-8.3 QD1 LEU 66 - HG3 GLN 62 far 0 51 0 - 8.6-9.7 QD1 LEU 66 - HG2 GLN 62 far 0 53 0 - 8.8-11.0 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 3.4-4.0 9330/3725=100...(16) QG2 VAL 82 - HB3 MET 113 far 0 71 0 - 8.7-9.2 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 1 assignment used, quality = 1.00: QD2 LEU 132 + HG2 MET 113 OK 100 100 100 100 2.7-3.3 9575/1.8=96, 9330/3.3=95...(26) Violated in 0 structures by 0.00 A. Peak 9326 from aliabs.peaks (0.62, 2.25, 32.75 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.83: QD2 LEU 79 + HG2 MET 113 OK 83 83 100 100 3.0-3.8 8725/1.8=60, 9319/3.7=51...(17) QD1 LEU 132 - HG2 MET 113 far 9 92 10 - 4.4-5.1 QD1 LEU 66 - HG2 MET 113 far 0 92 0 - 8.4-9.2 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 3.1-3.7 2.1/9328=80...(27) QD2 LEU 79 + HG3 MET 113 OK 71 71 100 100 1.9-2.6 9326/1.8=82, 2.1/8543=63...(15) QD1 LEU 66 - HG3 MET 113 far 0 97 0 - 8.7-9.5 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 1.9-2.1 9575=91, 9330/3727=90...(25) QG2 VAL 82 - HG3 MET 113 far 0 57 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 9329 from aliabs.peaks (0.60, 2.00, 15.64 ppm; 3.36 A increased from 2.83 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 132 + QE MET 113 OK 100 100 100 100 2.8-3.4 2.1/9330=74...(22) QD1 LEU 66 - QE MET 113 far 0 100 0 - 8.1-8.6 Violated in 1 structures by 0.00 A. Peak 9330 from aliabs.peaks (0.40, 2.00, 15.64 ppm; 3.02 A increased from 2.54 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 132 + QE MET 113 OK 100 100 100 100 2.4-3.1 9577=93, 2.1/9329=54...(18) Violated in 2 structures by 0.01 A. Peak 9331 from aliabs.peaks (0.77, 2.00, 15.64 ppm; 2.66 A increased from 2.50 A): 1 out of 4 assignments used, quality = 0.97: QD1 ILE 136 + QE MET 113 OK 97 99 100 98 2.2-2.6 10466=85, 9686/9330=34...(12) QG2 VAL 73 - QE MET 113 far 0 100 0 - 7.4-7.7 QD1 LEU 108 - QE MET 113 far 0 100 0 - 8.2-8.5 QD2 LEU 108 - QE MET 113 far 0 98 0 - 8.4-8.6 Violated in 0 structures by 0.00 A. Peak 9332 from aliabs.peaks (0.88, 2.00, 15.64 ppm; 3.57 A increased from 3.01 A): 1 out of 4 assignments used, quality = 0.95: QG2 ILE 136 + QE MET 113 OK 95 97 100 99 3.2-3.7 11044=74, 3.0/9331=70...(12) QG2 ILE 83 - QE MET 113 far 0 87 0 - 4.7-5.2 QG2 VAL 80 - QE MET 113 far 0 76 0 - 5.5-5.9 QD1 LEU 64 - QE MET 113 far 0 92 0 - 9.4-9.6 Violated in 1 structures by 0.01 A. Peak 9333 from aliabs.peaks (1.03, 2.00, 15.64 ppm; 3.53 A increased from 3.14 A): 1 out of 7 assignments used, quality = 0.94: QG2 THR 110 + QE MET 113 OK 94 97 100 97 3.2-3.5 9288=69, 3600/9337=60...(10) HG3 LYS 114 - QE MET 113 far 0 83 0 - 4.6-5.6 QD2 LEU 69 - QE MET 113 far 0 93 0 - 7.3-7.6 HB2 LEU 116 - QE MET 113 far 0 81 0 - 7.6-8.2 QD1 LEU 116 - QE MET 113 far 0 63 0 - 7.9-8.3 QD2 LEU 116 - QE MET 113 far 0 100 0 - 8.8-9.2 QG2 VAL 53 - QE MET 113 far 0 99 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 9334 from aliabs.peaks (1.37, 2.00, 15.64 ppm; 3.85 A increased from 3.24 A): 1 out of 3 assignments used, quality = 0.98: HG LEU 132 + QE MET 113 OK 98 98 100 100 3.3-3.8 2.1/9330=87, 2.1/9329=80...(22) HB2 ARG 109 - QE MET 113 far 0 81 0 - 4.3-5.2 HB VAL 82 - QE MET 113 far 0 76 0 - 7.9-8.7 Violated in 0 structures by 0.00 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 0 99 0 - 5.4-6.0 Violated in 20 structures by 2.09 A. Peak 9336 from aliabs.peaks (1.56, 2.00, 15.64 ppm; 3.48 A increased from 3.28 A): 1 out of 4 assignments used, quality = 0.84: HG2 ARG 109 + QE MET 113 OK 84 100 100 84 2.7-3.6 3.0/9338=48...(11) HG3 ARG 109 - QE MET 113 far 5 90 5 - 3.5-4.1 QB ALA 135 - QE MET 113 far 0 73 0 - 5.5-5.9 HB3 LEU 79 - QE MET 113 far 0 95 0 - 5.9-6.5 Violated in 3 structures by 0.02 A. Peak 9337 from aliabs.peaks (3.81, 2.00, 15.64 ppm; 3.24 A increased from 3.05 A): 1 out of 3 assignments used, quality = 0.98: HA THR 110 + QE MET 113 OK 98 100 100 98 2.6-3.1 9280=56, 3600/9333=47...(12) HA GLN 133 - QE MET 113 far 0 65 0 - 4.3-4.9 HB2 SER 127 - QE MET 113 far 0 60 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 9338 from aliabs.peaks (3.10, 2.00, 15.64 ppm; 3.80 A): 1 out of 4 assignments used, quality = 0.96: HD2 ARG 109 + QE MET 113 OK 96 98 100 98 1.8-2.2 3.0/9336=63...(13) HA VAL 80 - QE MET 113 far 0 63 0 - 6.2-6.7 HB3 PHE 106 - QE MET 113 far 0 85 0 - 8.3-9.0 HA ALA 105 - QE MET 113 far 0 100 0 - 9.0-9.6 Violated in 0 structures by 0.00 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 2.4-5.4 8822/2.9=99, 3741/3.6=91...(16) 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 1.9-3.9 8140=100, 1.8/8139=99...(19) HG3 GLN 111 + QE TYR 115 OK 51 73 85 81 4.9-5.8 3.9/10179=67...(3) HB2 ASN 54 - QE TYR 115 far 5 90 5 - 5.4-7.9 HB3 PHE 43 - QE TYR 115 far 0 92 0 - 6.8-8.2 HB3 ASP 16 - QE TYR 115 far 0 89 0 - 9.2-16.4 HG3 MET 113 - QE TYR 115 far 0 96 0 - 9.6-9.8 Violated in 0 structures by 0.00 A. Peak 9353 from aliabs.peaks (1.64, 7.18, 118.41 ppm; 5.93 A): 2 out of 4 assignments used, quality = 1.00: HB2 LYS 114 + QE TYR 115 OK 99 99 100 100 2.4-2.7 1.8/10202=98...(28) HB2 PRO 57 + QE TYR 115 OK 92 92 100 100 4.9-5.6 1.8/10589=96...(9) HB3 LEU 64 - QE TYR 115 far 5 93 5 - 5.8-7.2 HB3 LEU 26 - QE TYR 115 far 0 100 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 9354 from aliabs.peaks (1.42, 7.18, 118.41 ppm; 5.53 A): 1 out of 3 assignments used, quality = 0.99: HD2 LYS 114 + QE TYR 115 OK 99 99 100 100 3.1-4.7 3.0/8140=93, 9342=93...(22) HG LEU 116 - QE TYR 115 far 0 95 0 - 6.0-6.6 HB2 ARG 109 - QE TYR 115 far 0 65 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 9355 from aliabs.peaks (1.04, 7.18, 118.41 ppm; 4.91 A): 2 out of 6 assignments used, quality = 1.00: QG2 VAL 53 + QE TYR 115 OK 96 96 100 100 2.8-3.6 2.1/8237=99, 9808=93...(14) HG3 LYS 114 + QE TYR 115 OK 93 93 100 100 4.5-5.1 1.8/9358=77, 2.9/9353=73...(25) QG2 THR 110 - QE TYR 115 far 5 100 5 - 5.2-6.0 QD2 LEU 69 - QE TYR 115 far 0 83 0 - 5.6-6.4 QD2 LEU 116 - QE TYR 115 far 0 99 0 - 6.2-6.7 HB2 LEU 116 - QE TYR 115 far 0 92 0 - 7.2-8.2 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 8 assignments used, quality = 0.87: QG1 VAL 53 + QE TYR 115 OK 81 81 100 100 1.9-3.5 2.1/9808=84, 9835=72...(16) QG2 ILE 56 + QE TYR 115 OK 36 68 55 95 3.4-4.9 11020/9352=35...(12) HB2 LEU 64 - QE TYR 115 far 0 100 0 - 6.9-8.3 QG1 VAL 63 - QE TYR 115 far 0 90 0 - 8.3-9.6 QD1 LEU 97 - QE TYR 115 far 0 81 0 - 8.7-9.8 QD2 LEU 29 - QE TYR 115 far 0 99 0 - 9.0-10.2 HB2 LEU 108 - QE TYR 115 far 0 95 0 - 9.1-9.8 QG2 ILE 91 - QE TYR 115 far 0 57 0 - 9.6-10.4 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 3.9-4.7 10224=98, 2.1/10290=90...(23) QG2 VAL 53 + HB2 TYR 115 OK 85 85 100 100 2.7-4.3 8236/2.5=76...(14) QD2 LEU 69 + HB2 TYR 115 OK 75 97 95 82 4.7-5.7 8478/9860=59...(7) QD2 LEU 116 + HB2 TYR 115 OK 71 71 100 100 2.9-3.6 2.1/10224=87...(23) HB2 LEU 39 - HB2 TYR 115 far 0 60 0 - 9.4-11.2 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 1 assignment used, quality = 0.93: QD1 LEU 66 + HB2 TYR 115 OK 93 93 100 100 1.9-3.0 2.1/8403=97...(25) 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 2.5-3.4 8479=83, 2.9/9399=69...(17) HA ILE 56 - QD1 LEU 116 far 0 95 0 - 7.7-9.0 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 4 assignments used, quality = 0.98: HA LEU 66 + QD1 LEU 116 OK 98 98 100 100 2.2-2.9 1907/9393=69...(20) HA MET 68 - QD1 LEU 116 far 0 95 0 - 6.0-6.3 HD2 PRO 118 - QD1 LEU 116 far 0 99 0 - 6.7-6.9 HA LEU 72 - QD1 LEU 116 far 0 85 0 - 7.8-8.4 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 3 assignments used, quality = 1.00: HB2 TYR 70 + QD1 LEU 116 OK 100 100 100 100 2.7-3.4 1.8/9374=84, 9376/2.1=81...(16) HA LEU 79 - QD1 LEU 116 far 0 100 0 - 6.6-7.3 HD2 ARG 109 - QD1 LEU 116 far 0 57 0 - 8.7-9.9 Violated in 0 structures by 0.00 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 1.8-2.4 1.8/9373=71, 3.0/8479=67...(18) HB3 GLU 120 - QD1 LEU 116 far 0 87 0 - 4.9-6.8 HB2 PHE 38 - QD1 LEU 116 far 0 76 0 - 7.2-8.4 HE2 LYS 114 - QD1 LEU 116 far 0 83 0 - 7.5-10.0 HG3 MET 113 - QD1 LEU 116 far 0 100 0 - 7.9-8.5 HB3 MET 46 - QD1 LEU 116 far 0 85 0 - 8.1-9.4 HB3 PHE 43 - QD1 LEU 116 far 0 100 0 - 9.3-10.0 HB2 ASP 41 - QD1 LEU 116 far 0 60 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 9375 from aliabs.peaks (3.84, 1.03, 24.44 ppm; 4.54 A): 1 out of 6 assignments used, quality = 1.00: HA LEU 66 + QD2 LEU 116 OK 100 100 100 100 3.6-4.2 9372/2.1=83...(21) HD2 PRO 118 - QD2 LEU 116 far 0 96 0 - 5.1-5.5 HA MET 68 - QD2 LEU 116 far 0 89 0 - 7.2-7.7 HA LYS 36 - QD2 LEU 116 far 0 89 0 - 9.2-9.6 HA THR 110 - QD2 LEU 116 far 0 68 0 - 9.5-10.3 HA LEU 72 - QD2 LEU 116 far 0 76 0 - 9.6-10.1 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 = 1.00: HB2 TYR 70 + QD2 LEU 116 OK 100 100 100 100 3.3-3.9 9373/2.1=79, ~9374=61...(19) HA LEU 79 - QD2 LEU 116 far 0 100 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 9377 from aliabs.peaks (2.69, 1.03, 24.44 ppm; 4.74 A): 1 out of 4 assignments used, quality = 1.00: HB3 TYR 115 + QD2 LEU 116 OK 100 100 100 100 3.0-4.1 1.8/10290=85, ~10224=55...(28) HB3 MET 46 - QD2 LEU 116 far 0 60 0 - 5.8-7.0 HB2 PHE 43 - QD2 LEU 116 far 0 98 0 - 7.4-7.9 HB3 CYS 121 - QD2 LEU 116 far 0 93 0 - 8.8-10.5 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 4.3-4.5 10295/2.1=47...(28) HG LEU 69 - QD2 LEU 116 far 0 89 0 - 6.0-6.3 HB3 GLN 111 - QD2 LEU 116 far 0 81 0 - 6.7-7.6 Violated in 4 structures by 0.01 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 1.8-2.2 8143=89, 2.1/9392=73...(30) QD1 ILE 58 - QD2 LEU 116 far 0 99 0 - 9.7-10.5 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 3 assignments used, quality = 0.98: QD1 LEU 66 + QD1 LEU 116 OK 98 98 100 100 1.9-2.6 3.1/10690=39...(31) QG1 VAL 71 - QD1 LEU 116 far 0 100 0 - 6.7-7.1 QD1 LEU 132 - QD1 LEU 116 far 0 98 0 - 7.9-8.3 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 3.5-3.8 9392/2.1=97, ~9391=71...(25) QD1 ILE 91 - QD1 LEU 116 far 0 100 0 - 6.5-6.9 HG2 LYS 123 - QD1 LEU 116 far 0 100 0 - 8.5-9.6 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 2.5-3.8 9400/2.1=92, 4740=59...(10) QE TYR 119 - QD1 LEU 116 far 0 97 0 - 6.7-7.5 Violated in 0 structures by 0.00 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 1.9-2.6 2.2/9398=80...(16) H LYS 76 - QD1 LEU 116 far 0 81 0 - 8.8-9.5 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 2.0-2.5 2.2/9397=57...(17) QD PHE 23 - QD1 LEU 116 far 0 100 0 - 9.5-10.9 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 2.3-2.6 2.9/8479=62, 6709=60...(23) 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 = 0.80: HZ PHE 38 + QD2 LEU 116 OK 80 85 100 94 1.9-2.5 9396/2.1=44...(15) QE TYR 119 - QD2 LEU 116 far 0 96 0 - 5.1-5.6 Violated in 0 structures by 0.00 A. Peak 9402 from aliabs.peaks (6.94, 1.03, 24.44 ppm; 4.88 A increased from 4.34 A): 1 out of 2 assignments used, quality = 0.93: QD TYR 112 + QD2 LEU 116 OK 93 93 100 100 4.5-4.9 9398/2.1=96, 2.2/9401=76...(18) QD PHE 23 - QD2 LEU 116 far 0 100 0 - 9.6-10.7 Violated in 2 structures by 0.00 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 3.9-4.3 6709/2.1=96, 3.6/9376=66...(17) Violated in 0 structures by 0.00 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 2.6-2.9 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 3.8-4.3 2.1/9571=100, 10294=98...(9) QD1 LEU 66 - QE TYR 117 far 0 99 0 - 9.7-10.4 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 1.8-2.4 2.1/4733=100...(10) Violated in 0 structures by 0.00 A. Peak 9415 from aliabs.peaks (2.73, 4.30, 66.72 ppm; 4.71 A): 1 out of 4 assignments used, quality = 0.67: HB3 CYS 121 + HA PRO 118 OK 67 81 90 92 3.2-5.2 1.8/10315=74...(3) HB3 GLU 120 - HA PRO 118 far 5 100 5 - 4.9-7.1 HB3 MET 46 - HA PRO 118 far 0 99 0 - 6.7-9.1 HG3 MET 113 - HA PRO 118 far 0 87 0 - 7.5-8.4 Violated in 4 structures by 0.04 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 2.5-4.4 10240=97, 1.8/9415=94 Violated in 0 structures by 0.00 A. Peak 9421 from aliabs.peaks (0.53, 3.10, 61.73 ppm; 4.85 A increased from 4.57 A): 1 out of 1 assignment used, quality = 0.81: QD1 LEU 42 + HA TYR 119 OK 81 81 100 100 4.4-4.7 8150=72, 8148/3.0=57...(16) Violated in 0 structures by 0.00 A. Peak 9425 from aliabs.peaks (7.13, 4.30, 66.72 ppm; 5.33 A): 2 out of 2 assignments used, quality = 0.96: QE PHE 45 + HA PRO 118 OK 87 87 100 100 4.1-5.2 9426/2.3=89, 9427/3.6=80...(11) QD TYR 117 + HA PRO 118 OK 66 99 100 67 3.8-4.4 9443/9451=44...(3) 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 2.8-3.6 9427/2.8=78, 2.2/9429=72...(16) QD TYR 117 - HA TYR 119 far 0 89 0 - 7.3-7.8 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 2 assignments used, quality = 1.00: HZ PHE 45 + HA TYR 119 OK 100 100 100 100 2.7-3.5 2.2/9428=89, ~9427=62...(13) QD PHE 38 - HA TYR 119 far 0 60 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 9435 from aliabs.peaks (0.86, 2.78, 38.09 ppm; 6.80 A): 2 out of 2 assignments used, quality = 1.00: HB3 LEU 42 + HB3 TYR 119 OK 99 99 100 100 6.0-6.6 3.2/11105=90, ~8149=87...(19) QG2 ILE 83 + HB3 ASN 84 OK 75 75 100 100 5.3-5.8 10037/3.0=100...(6) 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 far 0 71 0 - 5.4-6.2 Violated in 20 structures by 1.21 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 2.8-5.1 9445/1.8=75...(14) QD TYR 117 - HG2 GLU 122 far 0 100 0 - 8.6-10.4 Violated in 1 structures by 0.00 A. Peak 9445 from aliabs.peaks (7.13, 2.01, 34.87 ppm; 5.21 A increased from 4.90 A): 1 out of 2 assignments used, quality = 0.85: QE PHE 45 + HG3 GLU 122 OK 85 85 100 100 2.7-4.9 9444/1.8=85, 9446/3.0=68...(14) QD TYR 117 - HG3 GLU 122 far 0 99 0 - 7.2-10.4 Violated in 0 structures by 0.00 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 3.6-5.0 10321/1.8=82...(15) QD TYR 117 - HB2 GLU 122 far 0 89 0 - 7.6-9.6 Violated in 1 structures by 0.00 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 3.9-5.2 9470/3.0=82, 3.0/9469=74...(29) 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 1 assignment used, quality = 0.85: HG3 LYS 123 + HG2 GLU 122 OK 85 85 100 100 4.0-5.8 2.9/9453=83, 3.8/9469=70...(23) 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 2.4-6.0 9453/1.8=99, 9470/3.0=97...(27) 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 3.9-7.0 2.9/9457=94, ~9453=91...(30) Violated in 2 structures by 0.02 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 3.6-5.4 11034/3.0=69...(24) QD2 LEU 132 - HG3 GLU 122 far 0 100 0 - 9.0-12.1 Violated in 1 structures by 0.00 A. Peak 9458 from aliabs.peaks (1.22, 2.09, 34.87 ppm; 6.42 A increased from 5.71 A): 1 out of 1 assignment used, quality = 0.97: HD3 LYS 123 + HG2 GLU 122 OK 97 97 100 100 4.7-6.2 1.8/9453=99, 3.0/9469=83...(30) Violated in 0 structures by 0.00 A. Peak 9459 from aliabs.peaks (3.10, 2.01, 34.87 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.99: HA TYR 119 + HG3 GLU 122 OK 99 99 100 100 3.5-5.6 3988/3.0=98, 4072/3.0=95...(13) HD3 ARG 49 - HG3 GLU 122 poor 13 85 25 63 6.0-10.1 9828/9445=51, 11229/10245=23 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 65 100 100 2.0-4.3 10332/3.0=87...(4) QE PHE 38 - HE2 LYS 123 far 0 71 0 - 7.8-9.8 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 2.4-3.9 9461/1.8=95...(5) HZ PHE 38 - HE3 LYS 123 far 0 87 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 9463 from aliabs.peaks (6.25, 0.34, 22.91 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 119 + HG2 LYS 123 OK 99 99 100 100 2.8-3.4 9464/1.8=100...(7) HZ PHE 38 - HG2 LYS 123 far 5 95 5 - 6.8-8.7 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 3.2-3.9 9462/4189=99...(6) HZ PHE 38 - HG3 LYS 123 far 0 95 0 - 7.6-9.0 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): 1 out of 2 assignments used, quality = 0.83: HG3 GLU 122 + HG2 LYS 123 OK 83 83 100 100 4.8-7.0 9468/3.8=94, ~9454=83...(25) HB3 ARG 124 - HG2 LYS 123 far 0 100 0 - 7.6-7.8 Violated in 2 structures by 0.02 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 2.1-5.3 3.0/9469=82, 9470/3.0=78...(23) HB3 ARG 124 - HE2 LYS 123 far 0 92 0 - 8.6-10.0 Violated in 1 structures by 0.00 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 - 8.2-10.8 Violated in 20 structures by 4.22 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 2.8-4.9 3.0/9453=76, 9468/3.0=74...(33) HB3 ARG 124 - HD2 LYS 123 far 0 68 0 - 7.9-8.2 Violated in 0 structures by 0.00 A. Peak 9477 from aliabs.peaks (0.79, 3.32, 40.91 ppm; 3.92 A): 2 out of 5 assignments used, quality = 0.98: QD2 LEU 126 + HD2 ARG 124 OK 92 92 100 100 1.9-2.8 9479/1.8=68...(19) QG2 THR 74 + HD2 ARG 124 OK 69 99 75 94 3.2-4.5 9481/3.8=46...(10) QG2 VAL 73 - HD2 ARG 124 far 0 85 0 - 8.8-10.0 QD1 LEU 72 - HD2 ARG 124 far 0 78 0 - 9.7-11.4 QD1 LEU 79 - HD2 ARG 124 far 0 99 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 9478 from aliabs.peaks (0.62, 3.32, 40.91 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.73: QD1 LEU 126 + HD2 ARG 124 OK 73 73 100 100 2.1-3.8 2.1/11074=68, ~10681=63...(19) QD2 LEU 79 - HD2 ARG 124 far 0 95 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 9479 from aliabs.peaks (0.80, 3.22, 40.91 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 126 + HD3 ARG 124 OK 100 100 100 100 2.3-3.6 10681=96, 2.1/10255=66...(18) QG2 THR 74 - HD3 ARG 124 far 10 100 10 - 4.1-4.9 QG2 VAL 73 - HD3 ARG 124 far 0 60 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 9480 from aliabs.peaks (0.65, 3.22, 40.91 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 126 + HD3 ARG 124 OK 100 100 100 100 2.7-4.3 10255=100, 10254/1.8=85...(18) QD2 LEU 79 - HD3 ARG 124 far 0 96 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 9481 from aliabs.peaks (0.80, 1.81, 31.29 ppm; 4.08 A): 1 out of 4 assignments used, quality = 0.93: QG2 THR 74 + HB2 ARG 124 OK 93 100 100 94 3.3-3.9 11070/4208=41...(10) QD2 LEU 126 - HB2 ARG 124 far 0 97 0 - 4.5-5.3 QG2 VAL 73 - HB2 ARG 124 far 0 73 0 - 8.6-9.2 QD1 LEU 79 - HB2 ARG 124 far 0 100 0 - 8.9-9.4 Violated in 0 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 2.8-3.7 9495/1.8=99...(20) HB3 LEU 116 - HB2 ARG 124 far 0 76 0 - 7.3-8.1 QD2 LEU 79 - HB2 ARG 124 far 0 95 0 - 8.1-8.7 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 2.0-2.5 9495=100, 2.1/11081=78...(22) QD2 LEU 79 - HB3 ARG 124 far 0 95 0 - 8.2-8.7 HB3 LEU 116 - HB3 ARG 124 far 0 76 0 - 8.5-9.4 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 = 1.00: QG2 THR 74 + HB3 ARG 124 OK 98 100 100 98 3.2-3.9 9481/1.8=78...(11) QD2 LEU 126 + HB3 ARG 124 OK 97 97 100 100 3.2-4.0 2.1/9495=81...(20) QG2 VAL 73 - HB3 ARG 124 far 0 73 0 - 8.6-9.2 QD1 LEU 79 - HB3 ARG 124 far 0 100 0 - 8.8-9.4 QG1 VAL 80 - HB3 ARG 124 far 0 97 0 - 9.4-9.9 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 - 8.3-8.8 Violated in 20 structures by 1.66 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 LEU 126 + HD2 ARG 124 OK 99 99 100 100 4.1-5.8 4.0/10254=94...(6) HA3 GLY 125 + HD2 ARG 124 OK 87 100 100 87 5.2-7.0 ~7564=72, ~4249=40, 10847/3.0=22 HA GLU 120 + HD2 ARG 124 OK 69 99 100 70 5.7-6.8 9488/7555=52...(5) HA CYS 121 + HD2 ARG 124 OK 21 85 65 37 6.1-7.9 10314/6.2=36 HA LYS 76 - HD2 ARG 124 far 0 100 0 - 9.2-10.7 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 = 0.99: HB THR 74 + QD1 LEU 126 OK 99 100 100 99 2.7-3.0 8605=74, 3.0/9493=57...(12) HA ILE 91 - QD1 LEU 126 far 0 100 0 - 9.9-10.3 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 2.0-2.4 8603=75, 3.0/9492=54...(17) HB3 TYR 112 - QD1 LEU 126 far 0 100 0 - 8.5-9.5 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 = 0.80: HG3 GLU 120 + QD1 LEU 126 OK 61 100 100 61 2.0-3.5 10340/7578=17...(14) HG2 GLU 120 + QD1 LEU 126 OK 50 97 100 51 2.5-3.7 10340/7578=10...(13) HG3 GLU 81 - QD1 LEU 126 far 0 100 0 - 6.7-7.7 HG3 GLU 75 - QD1 LEU 126 far 0 100 0 - 7.7-8.2 HG2 GLU 131 - QD1 LEU 126 far 0 85 0 - 8.0-8.4 HB3 MET 113 - QD1 LEU 126 far 0 78 0 - 9.3-10.5 Violated in 0 structures by 0.00 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 2.0-2.5 9483=58, 11081/2.1=57...(23) HB3 GLU 75 - QD1 LEU 126 far 0 99 0 - 7.0-7.7 QE MET 113 - QD1 LEU 126 far 0 85 0 - 9.0-10.0 HG3 GLU 122 - QD1 LEU 126 far 0 63 0 - 9.2-10.6 Violated in 0 structures by 0.00 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 4.2-4.7 3.0/9493=85...(11) Violated in 0 structures by 0.00 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 2.9-3.4 3.0/10253=91...(23) H VAL 71 - QD1 LEU 126 far 0 96 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 9501 from aliabs.peaks (2.46, 3.84, 64.70 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLU 131 + HB2 SER 127 OK 100 100 100 100 3.6-4.4 ~2232=80, ~2232=79...(11) HB3 GLU 131 - HB2 SER 127 far 0 93 0 - 5.2-6.5 Violated in 0 structures by 0.00 A. Peak 9502 from aliabs.peaks (2.46, 4.00, 64.70 ppm; 4.94 A): 2 out of 2 assignments used, quality = 1.00: HG3 GLU 131 + HB3 SER 127 OK 100 100 100 100 2.5-2.9 1.8/2232=96, 9501/1.8=89...(9) HB3 GLU 131 + HB3 SER 127 OK 93 93 100 100 4.6-5.0 2.9/2232=91...(11) Violated in 0 structures by 0.00 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 4.9-4.9 3.0/4347=99, 3.0/4349=99...(36) HB2 GLU 120 - HA ASN 128 far 0 85 0 - 7.8-10.2 Violated in 0 structures by 0.00 A. Peak 9504 from aliabs.peaks (2.26, 5.28, 50.43 ppm; 4.67 A increased from 4.40 A): 1 out of 4 assignments used, quality = 1.00: HG3 PRO 129 + HA ASN 128 OK 100 100 100 100 4.6-4.6 2.3/4347=93, 9528=92...(31) HG2 GLU 131 - HA ASN 128 far 0 93 0 - 5.6-5.8 HG3 GLU 120 - HA ASN 128 far 0 60 0 - 7.2-8.8 HG2 GLU 120 - HA ASN 128 far 0 76 0 - 8.0-9.9 Violated in 0 structures by 0.00 A. Peak 9505 from aliabs.peaks (2.09, 5.28, 50.43 ppm; 5.82 A): 1 out of 3 assignments used, quality = 1.00: HB2 PRO 129 + HA ASN 128 OK 100 100 100 100 5.6-5.7 3.0/4347=99, 3.0/4349=98...(30) HB2 GLU 131 - HA ASN 128 far 0 100 0 - 6.9-7.0 HG2 GLU 122 - HA ASN 128 far 0 100 0 - 9.7-11.9 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 3.3-3.4 10274=57, 1.8/9526=55...(50) HD3 PRO 129 + HB2 ASN 128 OK 92 92 100 100 2.1-2.2 9507/1.8=79, 9526=54...(47) 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 = 0.98: HD3 PRO 129 + HB3 ASN 128 OK 97 97 100 100 2.4-2.6 9525=79, 1.8/10275=54...(42) HD2 PRO 129 + HB3 ASN 128 OK 23 93 25 100 3.8-3.9 1.8/9525=63, 10275=54...(43) Violated in 0 structures by 0.00 A. Peak 9515 from aliabs.peaks (2.08, 3.00, 39.64 ppm; 5.65 A increased from 5.02 A): 2 out of 2 assignments used, quality = 1.00: HB2 GLU 131 + HB3 ASN 128 OK 100 100 100 100 5.2-5.5 7650/10357=76...(23) HB2 PRO 129 + HB3 ASN 128 OK 99 99 100 100 5.4-5.5 3.0/9507=99, 2.3/9516=96...(39) Violated in 0 structures by 0.00 A. Peak 9516 from aliabs.peaks (2.28, 3.00, 39.64 ppm; 4.33 A): 1 out of 3 assignments used, quality = 0.95: HG3 PRO 129 + HB3 ASN 128 OK 95 95 100 100 4.0-4.1 2.3/9507=92, 9519/1.8=75...(37) HG2 GLU 131 - HB3 ASN 128 far 0 100 0 - 4.9-5.1 HG3 GLU 120 - HB3 ASN 128 far 0 95 0 - 9.8-11.4 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 = 1.00: HG3 GLU 131 + HB3 ASN 128 OK 100 100 100 100 3.1-3.4 9518/1.8=86...(21) HB3 GLU 131 + HB3 ASN 128 OK 93 93 100 100 3.6-3.8 4.0/10357=64...(27) Violated in 0 structures by 0.00 A. Peak 9518 from aliabs.peaks (2.45, 2.80, 39.64 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.97: HG3 GLU 131 + HB2 ASN 128 OK 97 97 100 100 4.4-4.6 10396/7599=55...(24) HB3 GLU 131 - HB2 ASN 128 far 0 73 0 - 5.0-5.1 Violated in 0 structures by 0.00 A. Peak 9519 from aliabs.peaks (2.28, 2.80, 39.64 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.90: HG3 PRO 129 + HB2 ASN 128 OK 90 90 100 100 4.3-4.4 9516/1.8=80, 2.3/9526=77...(42) HG2 GLU 131 - HB2 ASN 128 far 0 100 0 - 6.1-6.3 HG3 GLU 120 - HB2 ASN 128 far 0 97 0 - 9.4-10.9 Violated in 0 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 2.0-2.9 8747=100, 9991/1.8=83...(17) 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 1.9-2.0 9951=98, 8747/1.8=84...(16) 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 2.4-2.6 1.8/9526=88, 4.8=84...(42) 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 2.1-2.2 1.8/9507=94, 3.0/4349=69...(47) HB2 ASN 130 - HD3 PRO 129 far 0 78 0 - 5.6-5.7 Violated in 0 structures by 0.00 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 4.0-4.1 9525/2.3=99, 3.0/9504=98...(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 4.6-4.6 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 4.5-4.6 9528/1.8=99...(34) 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 99 3.3-3.5 10613/1.8=75...(8) Violated in 0 structures by 0.00 A. Peak 9531 from aliabs.peaks (6.55, 2.17, 27.79 ppm; 5.60 A increased from 5.27 A): 1 out of 1 assignment used, quality = 0.94: QE TYR 117 + HG2 PRO 129 OK 94 95 100 100 5.2-5.3 9530/2.3=90...(6) Violated in 0 structures by 0.00 A. Peak 9532 from aliabs.peaks (6.56, 2.26, 27.79 ppm; 6.13 A increased from 5.16 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 117 + HG3 PRO 129 OK 100 100 100 100 5.7-5.9 9530/2.3=98...(8) Violated in 0 structures by 0.00 A. Peak 9539 from aliabs.peaks (2.44, 2.82, 37.39 ppm; 5.62 A increased from 4.99 A): 1 out of 3 assignments used, quality = 0.81: HG3 GLU 131 + HB2 ASN 130 OK 81 81 100 100 5.4-5.6 9542/1.8=84, 5.0/7645=73...(14) HG2 GLN 133 - HB2 ASN 130 far 0 92 0 - 7.3-7.6 HG3 GLN 133 - HB2 ASN 130 far 0 90 0 - 8.1-8.7 Violated in 0 structures by 0.00 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 5.3-5.4 7620/4417=97...(6) HG2 GLU 131 + HB2 ASN 130 OK 96 96 100 100 6.4-6.5 1.8/9539=99, 2.9/9539=99...(15) 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 = 0.87: HB2 GLU 131 + HB2 ASN 130 OK 71 71 100 100 5.6-5.7 1.8/9539=100...(14) HB2 PRO 129 + HB2 ASN 130 OK 55 73 75 100 6.2-6.3 4.1/4417=92, 9544/1.8=89...(5) Violated in 0 structures by 0.00 A. Peak 9542 from aliabs.peaks (2.44, 2.94, 37.39 ppm; 5.51 A increased from 5.19 A): 1 out of 3 assignments used, quality = 0.90: HG3 GLU 131 + HB3 ASN 130 OK 90 90 100 100 5.1-5.3 9539/1.8=79...(14) HG2 GLN 133 - HB3 ASN 130 far 0 83 0 - 8.3-8.6 HG3 GLN 133 - HB3 ASN 130 far 0 81 0 - 9.1-9.4 Violated in 0 structures by 0.00 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 6.4-6.6 7652/7646=100...(13) HG3 PRO 129 + HB3 ASN 130 OK 98 98 100 100 3.7-3.9 7620/7625=97...(4) 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 5.0-5.1 4.1/7625=100...(6) HB2 GLU 131 + HB3 ASN 130 OK 83 83 100 100 6.1-6.2 1.8/9542=100...(15) 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 2 assignments used, quality = 0.99: QG1 VAL 80 + HA GLU 131 OK 99 99 100 100 4.4-4.5 8759/3.0=86, 2.1/9555=75...(20) QD1 ILE 136 - HA GLU 131 far 0 71 0 - 6.4-6.5 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 5.0-5.0 2.1/9554=89, 8763/3.6=80...(21) QG2 ILE 136 - HA GLU 131 far 0 100 0 - 9.0-9.2 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 4.4-4.9 9550/4447=88...(11) Violated in 0 structures by 0.00 A. Peak 9557 from aliabs.peaks (0.80, 2.47, 30.00 ppm; 6.80 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 80 + HB3 GLU 131 OK 100 100 100 100 4.2-4.4 10290/1.8=100...(26) QD1 ILE 136 - HB3 GLU 131 far 0 68 0 - 7.6-7.7 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 4.5-4.6 2.1/9557=100...(30) Violated in 0 structures by 0.00 A. Peak 9559 from aliabs.peaks (0.79, 2.27, 36.81 ppm; 5.02 A): 7 out of 27 assignments used, quality = 1.00: QG1 VAL 80 + HG2 GLU 131 OK 83 83 100 100 1.9-2.0 2.1/8751=90, ~8750=74...(23) QG2 THR 74 + HG2 GLU 120 OK 74 85 100 87 2.3-4.1 8618/3.8=62, 9438/4.9=36...(10) QD2 LEU 72 + HG3 GLU 75 OK 68 68 100 100 3.6-3.9 8515/8512=75...(17) QG2 THR 74 + HG3 GLU 120 OK 59 68 100 87 2.8-4.2 8618/3.8=62, 9438/4.9=36...(9) QD1 LEU 72 + HG3 GLU 75 OK 55 55 100 100 1.9-2.0 8633/1.8=91, 8630/3.0=71...(18) QD2 LEU 126 + HG2 GLU 120 OK 33 73 50 92 4.9-6.3 2.1/9494=47, ~9494=42...(11) QD2 LEU 126 + HG3 GLU 120 OK 30 56 55 96 4.5-5.8 2.1/9494=47...(12) QD1 LEU 79 - HG2 GLU 120 far 4 86 5 - 5.2-6.8 QG2 VAL 73 - HG2 GLU 120 far 0 83 0 - 5.6-6.6 QD1 ILE 136 - HG2 GLU 131 far 0 97 0 - 5.8-5.8 QG2 VAL 73 - HG3 GLU 75 far 0 59 0 - 6.4-6.5 QG2 THR 74 - HG3 GLU 75 far 0 60 0 - 6.6-6.8 QD1 LEU 79 - HG3 GLU 120 far 0 69 0 - 6.7-7.3 QG2 VAL 73 - HG3 GLU 120 far 0 66 0 - 7.0-7.6 QD2 LEU 95 - HG3 GLU 75 far 0 64 0 - 7.1-7.4 QG1 VAL 80 - HG2 GLU 120 far 0 73 0 - 7.5-9.4 QD2 LEU 126 - HG3 GLU 75 far 0 50 0 - 7.6-8.6 QD1 LEU 79 - HG2 GLU 131 far 0 96 0 - 7.9-8.2 QG1 VAL 80 - HG3 GLU 120 far 0 56 0 - 8.0-9.3 QD1 ILE 136 - HG2 GLU 120 far 0 87 0 - 8.5-10.6 QD2 LEU 126 - HG2 GLU 131 far 0 83 0 - 8.9-9.2 QD1 ILE 136 - HG3 GLU 120 far 0 70 0 - 9.4-10.6 QD2 LEU 72 - HG2 GLU 120 far 0 93 0 - 9.5-11.0 QD2 LEU 108 - HG3 GLU 75 far 0 36 0 - 9.7-10.3 QD1 LEU 108 - HG3 GLU 75 far 0 46 0 - 9.8-10.0 QD1 LEU 79 - HG3 GLU 75 far 0 61 0 - 9.8-10.2 QD1 LEU 72 - HG2 GLU 120 far 0 78 0 - 9.8-11.0 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 8 assignments used, quality = 0.92: QG2 VAL 80 + HG2 GLU 131 OK 92 92 100 100 1.9-2.0 2.1/8758=97, 9563/1.8=92...(26) QG2 ILE 83 - HG2 GLU 131 poor 6 68 35 25 7.0-7.4 10319/9927=23 QG2 VAL 80 - HG3 GLU 120 lone 2 65 100 3 5.6-6.9 QG2 VAL 80 - HG2 GLU 120 lone 1 82 75 2 5.1-7.2 QG2 ILE 83 - HG3 GLU 142 far 0 53 0 - 7.5-10.2 QG2 ILE 136 - HG3 GLU 142 far 0 87 0 - 8.1-10.3 QG2 ILE 136 - HG2 GLU 131 far 0 100 0 - 9.0-9.2 QG2 ILE 83 - HG2 GLU 120 far 0 59 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 9561 from aliabs.peaks (1.48, 2.46, 36.81 ppm; 5.65 A increased from 5.02 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 134 + HG3 GLU 131 OK 100 100 100 100 5.4-5.6 9639/1.8=97...(8) HG LEU 126 - HG3 GLU 131 far 0 81 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 9562 from aliabs.peaks (0.81, 2.46, 36.81 ppm; 5.15 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 80 + HG3 GLU 131 OK 100 100 100 100 3.4-3.6 2.1/8750=97, 8759/2.9=91...(23) QD1 LEU 79 - HG3 GLU 131 far 0 99 0 - 8.7-9.0 QD2 LEU 126 - HG3 GLU 131 far 0 100 0 - 8.9-9.2 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 1 assignment used, quality = 1.00: QG2 VAL 80 + HG3 GLU 131 OK 100 100 100 100 2.6-2.8 8750=100, 8751/1.8=96...(28) Violated in 0 structures by 0.00 A. Peak 9565 from aliabs.peaks (2.80, 2.46, 36.81 ppm; 5.49 A): 2 out of 2 assignments used, quality = 1.00: HB2 ASN 128 + HG3 GLU 131 OK 100 100 100 100 4.4-4.6 9518=96, 7599/10396=77...(25) HB2 ASN 130 + HG3 GLU 131 OK 78 78 100 100 5.4-5.6 1.8/9566=87, 4.7/4461=78...(15) 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 1 assignment used, quality = 0.85: HB3 ASN 130 + HG3 GLU 131 OK 85 85 100 100 5.1-5.3 9569/2.9=98, 4.7/4461=96...(14) 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 15 assignments used, quality = 0.98: HE2 LYS 76 + HG3 GLU 75 OK 68 68 100 99 3.8-5.8 3.9/11553=74...(12) HE3 LYS 76 + HG3 GLU 75 OK 65 65 100 99 4.7-6.7 3.9/11553=74...(10) HB3 GLU 120 + HG2 GLU 120 OK 54 54 100 100 2.2-3.0 3.0=100 HB3 GLU 120 + HG3 GLU 120 OK 41 41 100 100 2.4-3.0 3.0=100 HB3 TYR 70 + HG2 GLU 120 OK 34 61 95 58 5.0-7.1 ~4606=16, ~5606=16...(7) HB3 TYR 70 - HG3 GLU 120 poor 12 47 50 52 6.6-8.2 ~4606=16, ~5606=16...(6) HG3 MET 113 - HG2 GLU 120 far 0 92 0 - 7.5-9.9 HB3 TYR 119 - HG2 GLU 120 far 0 54 0 - 7.6-8.1 HB2 ASN 84 - HG2 GLU 131 far 0 60 0 - 7.6-7.9 HB3 TYR 119 - HG3 GLU 120 far 0 41 0 - 7.7-8.0 HB3 ASP 137 - HG3 GLU 142 far 0 86 0 - 8.3-11.0 HG3 MET 113 - HG3 GLU 120 far 0 75 0 - 8.6-9.8 HG3 MET 113 - HG2 GLU 131 far 0 100 0 - 8.9-9.3 HB3 ASP 137 - HG2 GLU 131 far 0 100 0 - 10.0-10.5 HB3 GLU 120 - HG2 GLU 131 far 0 63 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 9569 from aliabs.peaks (2.95, 2.47, 30.00 ppm; 4.77 A increased from 4.24 A): 1 out of 1 assignment used, quality = 0.93: HB3 ASN 130 + HB3 GLU 131 OK 93 93 100 100 4.6-4.7 9542=83, 1.8/9539=69...(17) Violated in 0 structures by 0.00 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 2.4-3.3 2.2/9571=85...(15) HZ PHE 106 - QD2 LEU 132 far 0 57 0 - 9.7-10.8 QE TYR 115 - QD2 LEU 132 far 0 90 0 - 9.8-10.2 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 99 1.8-2.4 2.2/9570=59, 9411=53...(10) 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 4.3-4.5 9666/9686=87...(16) HB2 SER 127 - QD2 LEU 132 far 0 97 0 - 5.7-6.9 HA THR 110 - QD2 LEU 132 far 0 89 0 - 5.8-6.5 HD2 PRO 118 - QD2 LEU 132 far 0 81 0 - 6.8-7.2 Violated in 0 structures by 0.00 A. Peak 9573 from aliabs.peaks (3.15, 0.41, 25.33 ppm; 5.63 A): 1 out of 3 assignments used, quality = 0.81: HA VAL 80 + QD2 LEU 132 OK 81 81 100 100 4.8-5.1 3.2/9596=97, ~8755=78...(31) HA LEU 79 - QD2 LEU 132 far 0 95 0 - 6.0-6.2 HB2 TYR 70 - QD2 LEU 132 far 0 100 0 - 9.8-11.8 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 7 assignments used, quality = 0.95: HG3 MET 113 + QD2 LEU 132 OK 95 95 100 100 1.9-2.1 9328=89, 1.8/9325=80...(25) HB3 CYS 121 - QD2 LEU 132 far 0 68 0 - 5.0-7.0 HB3 GLU 120 - QD2 LEU 132 far 0 97 0 - 5.9-7.6 HB3 ASP 137 - QD2 LEU 132 far 0 76 0 - 9.2-9.6 HB2 ASN 84 - QD2 LEU 132 far 0 97 0 - 9.3-9.5 HE2 LYS 114 - QD2 LEU 132 far 0 63 0 - 9.4-10.4 HB3 TYR 70 - QD2 LEU 132 far 0 99 0 - 10.0-10.9 Violated in 0 structures by 0.00 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 2.7-3.3 9325=77, 3.3/9330=65...(26) HB3 MET 113 + QD2 LEU 132 OK 85 85 100 100 3.4-4.0 3726/9330=72...(16) HG2 GLU 131 - QD2 LEU 132 far 0 78 0 - 5.6-5.7 HG3 PRO 129 - QD2 LEU 132 far 0 97 0 - 6.2-6.4 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 2.4-3.1 9330=93, 9329/2.1=54...(18) HG3 GLU 122 - QD2 LEU 132 far 0 81 0 - 9.0-12.1 HB2 GLN 111 - QD2 LEU 132 far 0 100 0 - 9.3-10.1 HB3 ARG 124 - QD2 LEU 132 far 0 100 0 - 9.3-9.9 Violated in 0 structures by 0.00 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 4.4-5.1 9325/2.1=90, 3.3/9329=87...(27) HB3 MET 113 + QD1 LEU 132 OK 93 93 100 100 3.9-4.4 3726/9329=91...(21) HG2 GLU 131 + QD1 LEU 132 OK 84 89 100 94 4.5-4.6 8751/8755=79...(7) HG2 GLU 120 - QD1 LEU 132 far 0 68 0 - 5.9-8.0 HG3 PRO 129 - QD1 LEU 132 far 0 99 0 - 8.1-8.2 Violated in 0 structures by 0.00 A. Peak 9581 from aliabs.peaks (3.13, 0.60, 23.67 ppm; 4.03 A): 2 out of 5 assignments used, quality = 1.00: HA VAL 80 + QD1 LEU 132 OK 100 100 100 100 2.4-2.5 9945=100, 2426/8755=80...(32) HD2 ARG 109 + QD1 LEU 132 OK 69 87 100 79 3.2-3.5 10008/10004=38...(13) HA LEU 79 - QD1 LEU 132 far 0 98 0 - 4.6-4.7 HA ALA 105 - QD1 LEU 132 far 0 68 0 - 9.3-10.2 HB2 TYR 70 - QD1 LEU 132 far 0 89 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 9582 from aliabs.peaks (3.72, 0.60, 23.67 ppm; 5.32 A increased from 5.01 A): 1 out of 3 assignments used, quality = 0.90: HA ILE 136 + QD1 LEU 132 OK 90 90 100 100 5.0-5.2 4.2/10420=90...(15) HA LEU 108 - QD1 LEU 132 far 0 97 0 - 9.0-9.7 HA THR 107 - QD1 LEU 132 far 0 96 0 - 9.9-10.4 Violated in 0 structures by 0.00 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 4.3-4.3 9620=98, 9666/9685=92...(20) HB2 SER 127 + QD1 LEU 132 OK 37 100 40 93 4.9-5.7 8747/8755=86...(5) HA THR 110 - QD1 LEU 132 far 0 65 0 - 6.2-6.8 HD2 PRO 118 - QD1 LEU 132 far 0 97 0 - 8.4-8.8 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 2.8-3.0 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 3.4-3.6 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 6.7-6.7 7658/2.8=92, 7674/3.6=90...(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 1.9-2.1 9594/1.8=80, 8754=74...(29) QG2 ILE 83 - HB2 LEU 132 far 0 81 0 - 6.4-6.7 QG2 ILE 136 - HB2 LEU 132 far 0 99 0 - 7.6-7.6 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 3.2-3.4 9947=90, 8754/1.8=88...(31) QG2 ILE 83 - HB3 LEU 132 far 0 65 0 - 6.8-7.0 QG2 ILE 136 - HB3 LEU 132 far 0 100 0 - 7.0-7.2 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 2.8-2.9 9686=97, 9685/2.1=74...(26) QG2 VAL 73 - QD2 LEU 132 far 0 99 0 - 7.3-7.5 QD1 LEU 108 - QD2 LEU 132 far 0 100 0 - 9.6-10.1 QD2 LEU 108 - QD2 LEU 132 far 0 99 0 - 9.7-10.2 Violated in 0 structures by 0.00 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 3.2-3.4 8756=92, 8755/2.1=79...(30) QG2 ILE 136 - QD2 LEU 132 far 0 98 0 - 5.5-5.6 HB2 LEU 108 - QD2 LEU 132 far 0 68 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 9597 from aliabs.peaks (0.10, 0.60, 23.67 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.66: QG1 VAL 73 + QD1 LEU 132 OK 66 68 100 97 5.3-5.5 10019/10004=90...(4) Violated in 0 structures by 0.00 A. Peak 9598 from aliabs.peaks (0.12, 0.41, 25.33 ppm; 6.62 A increased from 5.57 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 73 + QD2 LEU 132 OK 99 99 100 100 6.3-6.4 9597/2.1=94...(5) Violated in 0 structures by 0.00 A. Peak 9599 from aliabs.peaks (1.54, 0.41, 25.33 ppm; 4.12 A): 1 out of 5 assignments used, quality = 0.99: HB3 LEU 79 + QD2 LEU 132 OK 99 100 100 99 3.8-4.0 3.1/8738=72...(13) HG2 ARG 109 - QD2 LEU 132 far 0 89 0 - 4.7-5.5 QB ALA 135 - QD2 LEU 132 far 0 99 0 - 5.1-5.4 HB2 LEU 126 - QD2 LEU 132 far 0 76 0 - 8.1-9.5 HB2 GLU 122 - QD2 LEU 132 far 0 90 0 - 9.4-11.4 Violated in 0 structures by 0.00 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 1.9-2.0 8755=100, 9596/2.1=53...(28) QG2 ILE 136 - QD1 LEU 132 far 0 98 0 - 4.8-4.9 HB2 LEU 108 - QD1 LEU 132 far 0 68 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 9602 from aliabs.peaks (4.19, 2.42, 33.16 ppm; 3.97 A): 1 out of 8 assignments used, quality = 0.70: HA ALA 134 + HG3 GLN 133 OK 70 83 85 100 3.7-5.6 2.8/4566=63, 9648=50...(16) HA PHE 45 - HG3 GLN 47 far 0 68 0 - 4.5-6.2 HA ALA 134 - HG2 GLN 133 far 0 83 0 - 4.9-5.4 HA LEU 64 - HG3 GLN 25 far 0 46 0 - 6.0-7.7 HA PHE 45 - HG2 GLN 47 far 0 68 0 - 6.1-7.6 HA PHE 43 - HG2 GLN 47 far 0 98 0 - 6.6-8.3 HA PHE 43 - HG3 GLN 47 far 0 98 0 - 7.0-8.1 HA PHE 67 - HG3 GLN 25 far 0 50 0 - 9.8-11.3 Violated in 3 structures by 0.23 A. Peak 9613 from aliabs.peaks (1.66, 3.84, 58.15 ppm; 4.54 A increased from 4.27 A): 1 out of 3 assignments used, quality = 0.99: HG13 ILE 136 + HA GLN 133 OK 99 99 100 100 4.3-4.5 2.1/9666=98, 2.9/4528=82...(12) HG2 ARG 140 - HA GLN 133 far 0 99 0 - 7.2-8.0 HG3 ARG 141 - HA GLN 133 far 0 78 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 9614 from aliabs.peaks (1.49, 3.84, 58.15 ppm; 5.19 A increased from 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, 7723/3.6=97...(18) Violated in 0 structures by 0.00 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; 5.03 A increased from 4.47 A): 1 out of 1 assignment used, quality = 0.78: HG12 ILE 136 + HA GLN 133 OK 78 78 100 100 4.7-4.8 2.1/9666=100...(13) Violated in 0 structures by 0.00 A. Peak 9617 from aliabs.peaks (0.90, 3.84, 58.15 ppm; 4.27 A increased from 3.79 A): 1 out of 2 assignments used, quality = 1.00: QG2 ILE 136 + HA GLN 133 OK 100 100 100 100 4.0-4.2 2.1/4528=88, 3.0/9666=81...(15) QG2 VAL 80 - HA GLN 133 far 0 99 0 - 5.8-5.8 Violated in 0 structures by 0.00 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 2.0-2.0 9666=98, 2.5/4528=61...(22) 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 4.3-4.5 2.1/9620=93...(16) 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 4.3-4.3 9685/9666=95...(20) 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 - 5.6-5.9 Violated in 20 structures by 1.78 A. Peak 9626 from aliabs.peaks (1.28, 1.54, 18.21 ppm; 3.52 A): 0 out of 1 assignment used, quality = 0.00: HB2 LEU 132 - QB ALA 135 far 0 93 0 - 4.7-5.0 Violated in 20 structures by 1.33 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 1.8-2.1 8765/8848=30...(20) QD1 LEU 79 - QB ALA 135 far 0 99 0 - 5.2-5.5 QD2 LEU 126 - QB ALA 135 far 0 100 0 - 9.0-9.3 QG2 THR 74 - QB ALA 135 far 0 99 0 - 9.5-9.9 Violated in 0 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 2.8-3.1 10421=52, 10004/10002=52...(22) Violated in 1 structures by 0.00 A. Peak 9632 from aliabs.peaks (0.62, 4.28, 54.31 ppm; 5.82 A increased from 5.48 A): 1 out of 4 assignments used, quality = 0.62: QD1 LEU 132 + HA ALA 135 OK 62 62 100 100 5.5-5.8 9628/2.1=96, 9631/2.8=90...(10) QG1 VAL 71 - HA LEU 95 far 0 71 0 - 7.5-8.2 QD1 LEU 66 - HA LEU 95 far 0 89 0 - 8.2-9.2 QD2 LEU 79 - HA ALA 135 far 0 61 0 - 8.5-8.9 Violated in 0 structures by 0.00 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 - 7.6-7.6 HG2 ARG 140 - QB ALA 134 far 0 99 0 - 7.8-8.6 HG3 ARG 141 - QB ALA 134 far 0 83 0 - 8.2-9.9 Violated in 20 structures by 3.39 A. Peak 9638 from aliabs.peaks (2.13, 1.48, 17.85 ppm; 4.22 A increased from 3.98 A): 1 out of 2 assignments used, quality = 0.96: HB3 GLN 133 + QB ALA 134 OK 96 96 100 100 3.9-4.1 7716/7723=82, 10308=73...(18) HB2 GLN 133 - QB ALA 134 far 0 97 0 - 5.2-5.4 Violated in 0 structures by 0.00 A. Peak 9639 from aliabs.peaks (2.27, 1.48, 17.85 ppm; 4.74 A increased from 3.99 A): 1 out of 4 assignments used, quality = 1.00: HG2 GLU 131 + QB ALA 134 OK 100 100 100 100 4.6-4.8 4455/4574=85...(8) HG3 PRO 129 - QB ALA 134 far 0 97 0 - 8.8-9.1 HG3 GLU 81 - QB ALA 134 far 0 85 0 - 9.4-10.0 HG3 GLU 142 - QB ALA 134 far 0 100 0 - 9.5-12.5 Violated in 3 structures by 0.00 A. Peak 9640 from aliabs.peaks (2.43, 1.48, 17.85 ppm; 3.60 A): 0 out of 3 assignments used, quality = 0.00: HG3 GLN 133 - QB ALA 134 far 0 92 0 - 4.7-6.0 HG2 GLN 133 - QB ALA 134 far 0 93 0 - 5.3-5.6 HG3 GLU 131 - QB ALA 134 far 0 78 0 - 5.4-5.6 Violated in 20 structures by 0.71 A. Peak 9641 from aliabs.peaks (2.76, 1.48, 17.85 ppm; 4.53 A increased from 3.62 A): 1 out of 2 assignments used, quality = 1.00: HB3 ASP 137 + QB ALA 134 OK 100 100 100 100 4.3-4.5 4573/2.1=94, 9707=80...(11) HG3 MET 113 - QB ALA 134 far 0 95 0 - 9.5-10.0 Violated in 0 structures by 0.00 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 2.0-2.3 2.1/10319=84...(19) HB2 GLU 81 - QB ALA 135 far 0 65 0 - 6.4-6.6 HG3 ARG 140 - QB ALA 135 far 0 68 0 - 7.1-8.2 Violated in 0 structures by 0.00 A. Peak 9644 from aliabs.peaks (1.92, 1.54, 18.21 ppm; 4.52 A increased from 3.61 A): 2 out of 7 assignments used, quality = 0.99: HG13 ILE 83 + QB ALA 135 OK 96 96 100 100 4.2-4.4 2.1/10317=98...(19) HB ILE 136 + QB ALA 135 OK 87 87 100 100 4.5-4.6 2.5/9689=89...(16) HB3 LEU 132 - QB ALA 135 far 0 81 0 - 5.2-5.4 HB2 ARG 140 - QB ALA 135 far 0 97 0 - 8.2-8.7 HB3 ARG 141 - QB ALA 135 far 0 60 0 - 8.3-9.1 HB2 LYS 86 - QB ALA 135 far 0 100 0 - 8.4-8.7 HB3 ARG 140 - QB ALA 135 far 0 71 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 9645 from aliabs.peaks (2.80, 1.54, 18.21 ppm; 4.55 A): 1 out of 5 assignments used, quality = 0.94: HB3 ASN 84 + QB ALA 135 OK 94 95 100 100 4.3-4.5 3.5/8848=75, 3.5/8845=71...(9) HB2 ASN 139 - QB ALA 135 far 0 78 0 - 5.1-5.6 HB3 ASN 139 - QB ALA 135 far 0 100 0 - 6.4-6.8 HB2 ASN 130 - QB ALA 135 far 0 89 0 - 8.4-8.7 HB2 ASN 128 - QB ALA 135 far 0 100 0 - 9.5-9.7 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 3 assignments used, quality = 0.99: HA VAL 80 + QB ALA 135 OK 99 99 100 100 2.7-3.0 8745=76, 3.2/9627=67...(20) HD2 ARG 109 - QB ALA 135 far 0 65 0 - 5.6-6.7 HA LEU 79 - QB ALA 135 far 0 100 0 - 6.5-6.8 Violated in 0 structures by 0.00 A. Peak 9648 from aliabs.peaks (2.42, 4.21, 54.28 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.85: HG3 GLN 133 + HA ALA 134 OK 85 100 85 100 3.7-5.6 9602=83, 4566/2.8=80...(16) HG2 GLN 133 - HA ALA 134 far 5 100 5 - 4.9-5.4 Violated in 3 structures by 0.13 A. Peak 9649 from aliabs.peaks (2.15, 4.21, 54.28 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.99: HB3 GLN 133 + HA ALA 134 OK 99 99 100 100 4.0-4.3 7717/2.8=93...(17) HB2 GLN 133 - HA ALA 134 far 0 99 0 - 5.5-5.6 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 - 6.4-6.8 Violated in 20 structures by 2.13 A. Peak 9653 from aliabs.peaks (3.83, 1.54, 18.21 ppm; 5.05 A increased from 4.25 A): 1 out of 3 assignments used, quality = 0.99: HA GLN 133 + QB ALA 135 OK 99 99 100 100 4.8-5.0 9666/9689=89...(15) HB2 SER 127 - QB ALA 135 far 0 97 0 - 6.0-6.4 HA THR 110 - QB ALA 135 far 0 89 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 9654 from aliabs.peaks (3.69, 1.54, 18.21 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.90: HA ILE 136 + QB ALA 135 OK 90 90 100 100 3.8-3.8 2.9/7745=74, 9693=74...(16) HA ILE 83 - QB ALA 135 far 0 89 0 - 4.2-4.4 Violated in 2 structures by 0.00 A. Peak 9655 from aliabs.peaks (2.14, 1.54, 18.21 ppm; 4.01 A): 0 out of 3 assignments used, quality = 0.00: HB3 GLN 133 - QB ALA 135 far 0 100 0 - 6.0-6.3 HB2 GLN 133 - QB ALA 135 far 0 100 0 - 6.3-6.6 HG2 GLU 81 - QB ALA 135 far 0 98 0 - 7.6-7.9 Violated in 20 structures by 1.54 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 2.0-2.0 9618=72, 4528/2.5=49...(21) HA THR 110 - QD1 ILE 136 far 0 76 0 - 5.7-6.6 HB2 SER 127 - QD1 ILE 136 far 0 100 0 - 7.2-7.7 HD2 PRO 118 - QD1 ILE 136 far 0 92 0 - 9.9-10.3 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 3.3-3.4 4511/9685=73...(14) HB THR 110 - QD1 ILE 136 far 0 90 0 - 8.0-8.9 HD3 PRO 118 - QD1 ILE 136 far 0 100 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 9668 from aliabs.peaks (3.33, 0.78, 13.00 ppm; 4.40 A increased from 3.91 A): 1 out of 1 assignment used, quality = 1.00: HD3 ARG 109 + QD1 ILE 136 OK 100 100 100 100 2.2-4.3 1.8/9669=94...(23) Violated in 0 structures by 0.00 A. Peak 9669 from aliabs.peaks (3.09, 0.78, 13.00 ppm; 3.59 A): 1 out of 6 assignments used, quality = 0.64: HD2 ARG 109 + QD1 ILE 136 OK 64 65 100 98 2.6-3.3 1.8/9668=51...(20) HE2 LYS 86 - QD1 ILE 136 far 0 78 0 - 7.9-8.2 HA2 GLY 78 - QD1 ILE 136 far 0 99 0 - 8.8-9.5 HA ALA 105 - QD1 ILE 136 far 0 85 0 - 9.2-10.4 HE3 LYS 86 - QD1 ILE 136 far 0 76 0 - 9.3-9.6 HB3 TRP 88 - QD1 ILE 136 far 0 95 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 9670 from aliabs.peaks (2.73, 0.78, 13.00 ppm; 4.75 A): 1 out of 5 assignments used, quality = 0.96: HG3 MET 113 + QD1 ILE 136 OK 96 96 100 100 3.8-4.5 3.3/10341=91...(15) HB3 ASP 137 - QD1 ILE 136 far 0 78 0 - 6.0-6.3 HB2 ASN 84 - QD1 ILE 136 far 0 96 0 - 7.4-7.6 HB3 CYS 121 - QD1 ILE 136 far 0 65 0 - 8.4-10.4 HB3 GLU 120 - QD1 ILE 136 far 0 97 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 9671 from aliabs.peaks (2.42, 0.78, 13.00 ppm; 4.55 A increased from 4.04 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLN 133 + QD1 ILE 136 OK 100 100 100 100 4.0-4.5 10306=98, 4550/9666=80...(15) HG2 GLN 133 - QD1 ILE 136 far 0 100 0 - 5.2-5.4 Violated in 0 structures by 0.00 A. Peak 9672 from aliabs.peaks (2.17, 0.78, 13.00 ppm; 4.09 A increased from 3.85 A): 1 out of 5 assignments used, quality = 0.60: HB2 GLN 133 + QD1 ILE 136 OK 60 60 100 100 4.0-4.1 3.0/9666=77, 2.9/9671=53...(23) HB3 GLN 133 - QD1 ILE 136 far 0 63 0 - 4.5-4.6 HB2 MET 113 - QD1 ILE 136 far 0 83 0 - 5.2-5.6 HG2 PRO 129 - QD1 ILE 136 far 0 100 0 - 9.2-9.4 HB3 LYS 86 - QD1 ILE 136 far 0 93 0 - 9.8-10.6 Violated in 3 structures by 0.00 A. Peak 9673 from aliabs.peaks (2.40, 1.67, 28.66 ppm; 5.37 A increased from 4.77 A): 2 out of 13 assignments used, quality = 0.69: HG3 GLN 47 + HD3 LYS 48 OK 58 62 95 99 2.2-6.0 10304/3.0=66...(15) HG3 GLN 47 + HD2 LYS 48 OK 26 66 40 99 2.1-6.0 10304/3.0=66...(15) HG2 GLN 47 - HD2 LYS 48 poor 13 66 20 - 3.0-7.6 HG2 GLN 47 - HD3 LYS 48 far 6 62 10 - 3.7-7.3 HG3 GLN 133 - HG13 ILE 136 far 0 85 0 - 5.8-6.7 HG2 MET 46 - HD3 LYS 48 far 0 92 0 - 6.5-8.4 HG2 MET 46 - HD2 LYS 48 far 0 95 0 - 7.4-9.2 HG2 GLN 133 - HG13 ILE 136 far 0 83 0 - 7.5-7.9 QE MET 46 - HD3 LYS 48 far 0 69 0 - 7.7-8.7 QE MET 46 - HD2 LYS 48 far 0 73 0 - 8.2-9.8 HB ILE 91 - HD3 LYS 93 far 0 94 0 - 8.7-9.8 HB3 PRO 118 - HD3 LYS 48 far 0 82 0 - 9.1-10.7 HB3 PRO 118 - HD2 LYS 48 far 0 86 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 9676 from aliabs.peaks (2.71, 0.89, 16.73 ppm; 4.39 A): 1 out of 6 assignments used, quality = 0.93: HB2 ASP 137 + QG2 ILE 136 OK 93 93 100 100 4.1-4.4 3.0/9679=78...(16) HB3 TYR 115 - QG2 ILE 56 far 0 45 0 - 6.0-7.2 HB2 PHE 43 - QG2 ILE 56 far 0 39 0 - 8.7-9.9 HB3 TYR 70 - QG2 ILE 56 far 0 45 0 - 9.3-10.5 HB2 ASN 84 - QG2 ILE 136 far 0 92 0 - 9.4-9.6 HB3 ASP 13 - QG2 ILE 101 far 0 62 0 - 9.6-13.3 Violated in 1 structures by 0.00 A. Peak 9677 from aliabs.peaks (2.14, 0.89, 16.73 ppm; 4.39 A): 0 out of 6 assignments used, quality = 0.00: HG2 GLN 111 - QG2 ILE 56 far 0 54 0 - 5.5-6.1 HB2 GLN 133 - QG2 ILE 136 far 0 100 0 - 5.7-6.1 HB3 GLN 133 - QG2 ILE 136 far 0 100 0 - 6.2-6.4 HB VAL 53 - QG2 ILE 56 far 0 56 0 - 6.4-7.6 HG LEU 29 - QG2 ILE 56 far 0 48 0 - 6.8-7.4 HG2 GLN 111 - QG2 ILE 101 far 0 62 0 - 6.9-7.8 Violated in 20 structures by 0.31 A. Peak 9679 from aliabs.peaks (4.46, 0.89, 16.73 ppm; 3.50 A): 1 out of 7 assignments used, quality = 0.97: HA ASP 137 + QG2 ILE 136 OK 97 97 100 100 3.2-3.3 9705=81, 2.9/7762=60...(31) HA ILE 58 - QG2 ILE 56 far 3 35 10 - 3.5-4.5 HA SER 103 - QG2 ILE 101 far 0 66 0 - 3.9-5.0 HA ILE 58 - QG2 ILE 101 far 0 40 0 - 7.4-8.2 HB THR 18 - QG2 ILE 56 far 0 35 0 - 7.5-15.9 HA ASN 84 - QG2 ILE 136 far 0 65 0 - 7.8-8.1 HA SER 103 - QG2 ILE 136 far 0 99 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 9681 from aliabs.peaks (0.60, 3.71, 64.37 ppm; 5.30 A increased from 4.71 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 132 + HA ILE 136 OK 100 100 100 100 5.0-5.2 9685/4597=96...(15) Violated in 0 structures by 0.00 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 4.6-4.6 9684/2.9=100...(21) Violated in 0 structures by 0.00 A. Peak 9683 from aliabs.peaks (0.60, 0.89, 16.73 ppm; 4.10 A increased from 3.45 A): 1 out of 3 assignments used, quality = 0.55: QD1 LEU 66 + QG2 ILE 56 OK 55 61 90 99 3.4-4.4 2.1/9901=84, 9892=49...(17) QD1 LEU 132 - QG2 ILE 136 far 0 100 0 - 4.8-4.9 QD1 LEU 66 - QG2 ILE 101 far 0 69 0 - 9.3-10.2 Violated in 3 structures by 0.03 A. Peak 9684 from aliabs.peaks (0.60, 1.67, 28.66 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 132 + HG13 ILE 136 OK 100 100 100 100 3.7-3.7 10299=100, 10420/2.1=98...(23) 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 1 assignment used, quality = 0.99: QD1 LEU 132 + QD1 ILE 136 OK 99 99 100 100 1.8-1.8 10420=95, 2.1/9686=50...(24) 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 2.8-2.9 9595=86, 2.1/9685=72...(26) QG2 VAL 82 - QD1 ILE 136 far 0 57 0 - 7.6-7.8 Violated in 0 structures by 0.00 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 - 5.5-5.6 Violated in 20 structures by 1.24 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 1.8-2.0 2.1/9685=73, 2.1/9686=64...(20) HB2 ARG 109 - QD1 ILE 136 far 0 83 0 - 5.2-5.7 HB VAL 82 - QD1 ILE 136 far 0 78 0 - 7.2-7.3 HG2 LYS 86 - QD1 ILE 136 far 0 81 0 - 9.7-10.6 Violated in 0 structures by 0.00 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 2.6-3.0 9628/9685=60...(21) HB3 LEU 79 - QD1 ILE 136 far 0 87 0 - 5.5-5.8 HG3 LYS 85 - QD1 ILE 136 far 0 100 0 - 9.7-9.9 Violated in 0 structures by 0.00 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 4.3-4.8 3.2/10658=75...(10) HG LEU 79 - HA ILE 136 far 0 85 0 - 7.2-7.6 Violated in 0 structures by 0.00 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 3.8-3.8 7745/2.9=83, 9654=78...(17) HB3 LEU 79 - HA ILE 136 far 0 73 0 - 9.4-9.9 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 1.9-2.4 10498=74, 1.8/10372=74...(14) HB3 ARG 144 - HA ASP 137 far 0 68 0 - 8.2-14.6 HB ILE 83 - HA ASP 137 far 0 92 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 9704 from aliabs.peaks (1.66, 4.47, 56.38 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.99: HG2 ARG 140 + HA ASP 137 OK 99 99 100 100 2.0-3.4 10372=95, 1.8/9703=76...(13) HG3 ARG 141 - HA ASP 137 poor 8 81 25 39 3.8-7.4 10468/4.9=29, ~9706=5...(4) HG13 ILE 136 - HA ASP 137 far 0 100 0 - 6.4-6.5 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 3.2-3.3 9679=97, 7762/2.9=64...(31) QG2 ILE 83 - HA ASP 137 far 0 81 0 - 6.0-6.3 QG2 VAL 80 - HA ASP 137 far 0 83 0 - 9.8-9.9 Violated in 0 structures by 0.00 A. Peak 9706 from aliabs.peaks (1.91, 2.76, 40.38 ppm; 5.32 A increased from 5.01 A): 3 out of 7 assignments used, quality = 0.92: HB ILE 136 + HB3 ASP 137 OK 81 81 100 100 5.2-5.5 4.6/7768=80, 2.1/9708=77...(16) HB2 ARG 140 + HB3 ASP 137 OK 43 95 45 100 5.0-7.3 4712/3.0=77, ~4650=60...(19) HB3 ARG 141 + HB3 ASP 137 OK 30 68 70 62 5.1-6.1 9717/10470=29...(6) HB3 ARG 140 - HB3 ASP 137 far 0 78 0 - 6.7-7.3 HB3 LEU 132 - HB3 ASP 137 far 0 73 0 - 9.5-10.2 HB2 GLN 62 - HB3 ASP 16 far 0 40 0 - 9.9-15.8 HB3 LYS 24 - HB3 ASP 16 far 0 41 0 - 9.9-20.0 Violated in 0 structures by 0.00 A. Peak 9707 from aliabs.peaks (1.50, 2.76, 40.38 ppm; 4.62 A increased from 4.35 A): 1 out of 2 assignments used, quality = 0.90: QB ALA 134 + HB3 ASP 137 OK 90 90 100 100 4.3-4.5 2.1/4573=95, 9641=85...(12) HG3 PRO 57 - HB3 ASP 16 far 0 36 0 - 8.7-16.8 Violated in 0 structures by 0.00 A. Peak 9708 from aliabs.peaks (0.89, 2.76, 40.38 ppm; 5.44 A increased from 5.12 A): 1 out of 6 assignments used, quality = 1.00: QG2 ILE 136 + HB3 ASP 137 OK 100 100 100 100 5.0-5.3 7762/7768=98...(18) QG2 ILE 56 - HB3 ASP 16 far 5 51 10 - 5.1-12.7 QG2 ILE 83 - HB3 ASP 137 far 0 71 0 - 6.4-6.8 QG2 VAL 80 - HB3 ASP 137 far 0 90 0 - 9.1-9.5 HB2 LEU 64 - HB3 ASP 16 far 0 24 0 - 9.7-17.4 QD1 LEU 64 - HB3 ASP 16 far 0 34 0 - 9.9-16.7 Violated in 0 structures by 0.00 A. Peak 9709 from aliabs.peaks (1.90, 2.69, 40.38 ppm; 5.16 A): 1 out of 3 assignments used, quality = 0.33: HB2 ARG 140 + HB2 ASP 137 OK 33 73 45 100 4.8-6.9 ~4650=57, ~4722=56...(19) HB3 ARG 140 - HB2 ASP 137 far 0 97 0 - 6.2-7.1 HB3 ARG 141 - HB2 ASP 137 far 0 92 0 - 6.4-7.2 Violated in 16 structures by 0.93 A. Peak 9710 from aliabs.peaks (1.47, 2.69, 40.38 ppm; 5.10 A increased from 4.30 A): 1 out of 1 assignment used, quality = 0.92: QB ALA 134 + HB2 ASP 137 OK 92 92 100 100 4.4-5.0 2.1/4651=98, ~4573=81...(11) Violated in 0 structures by 0.00 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 4.1-4.4 9705/4645=86...(16) QG2 ILE 83 - HB2 ASP 137 far 0 95 0 - 6.4-6.8 QG2 VAL 80 - HB2 ASP 137 far 0 63 0 - 8.8-9.0 Violated in 0 structures by 0.00 A. Peak 9713 from aliabs.peaks (3.23, 4.47, 56.38 ppm; 4.27 A increased from 3.79 A): 2 out of 4 assignments used, quality = 0.99: HD3 ARG 140 + HA ASP 137 OK 96 97 100 100 2.0-4.2 2.9/9703=66...(14) HD2 ARG 140 + HA ASP 137 OK 72 97 75 100 2.0-4.9 2.9/9703=66...(13) HD3 ARG 141 - HA ASP 137 far 8 81 10 - 4.2-8.6 HD2 ARG 141 - HA ASP 137 far 7 71 10 - 4.3-8.6 Violated in 0 structures by 0.00 A. Peak 9715 from aliabs.peaks (3.19, 4.27, 60.21 ppm; 4.13 A): 2 out of 6 assignments used, quality = 0.89: HD3 ARG 141 + HA SER 138 OK 81 87 95 98 2.6-5.0 3.5/9717=61...(9) HD2 ARG 141 + HA SER 138 OK 45 93 50 97 2.7-4.9 3.5/9717=61...(8) HD2 ARG 140 - HA SER 138 far 0 63 0 - 5.8-8.6 HD3 ARG 140 - HA SER 138 far 0 63 0 - 6.5-8.5 HD2 ARG 144 - HA SER 138 far 0 100 0 - 8.3-15.2 HD3 ARG 144 - HA SER 138 far 0 100 0 - 9.3-15.0 Violated in 0 structures by 0.00 A. Peak 9716 from aliabs.peaks (2.68, 4.27, 60.21 ppm; 5.83 A increased from 4.91 A): 1 out of 1 assignment used, quality = 0.96: HB2 ASP 137 + HA SER 138 OK 96 96 100 100 5.4-5.6 1.8/10470=99...(11) Violated in 0 structures by 0.00 A. Peak 9717 from aliabs.peaks (1.89, 4.27, 60.21 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.98: HB3 ARG 141 + HA SER 138 OK 98 99 100 99 2.7-3.3 1.8/10469=75...(12) HB3 ARG 140 - HA SER 138 far 0 100 0 - 7.0-7.3 Violated in 0 structures by 0.00 A. Peak 9718 from aliabs.peaks (1.61, 4.27, 60.21 ppm; 5.54 A increased from 4.67 A): 1 out of 3 assignments used, quality = 0.99: HG2 ARG 141 + HA SER 138 OK 99 99 100 100 5.1-5.6 2.8/9717=98...(11) HG3 ARG 144 - HA SER 138 far 0 100 0 - 8.9-14.6 HG2 ARG 144 - HA SER 138 far 0 97 0 - 9.0-14.3 Violated in 3 structures by 0.00 A. Peak 9719 from aliabs.peaks (2.77, 4.00, 62.89 ppm; 4.77 A): 1 out of 5 assignments used, quality = 0.96: HB3 ASP 137 + HB3 SER 138 OK 96 96 100 100 4.2-4.7 7779/7781=87...(10) HB3 ASP 137 - HB2 SER 138 far 0 97 0 - 5.5-5.8 HB3 ASN 84 - HB2 SER 138 far 0 76 0 - 6.4-7.1 HB3 ASN 84 - HB3 SER 138 far 0 76 0 - 6.4-7.0 HG3 GLN 111 - HB2 SER 103 far 0 39 0 - 7.7-9.4 Violated in 0 structures by 0.00 A. Peak 9720 from aliabs.peaks (2.66, 4.00, 62.89 ppm; 6.80 A): 2 out of 2 assignments used, quality = 0.76: HB2 ASP 137 + HB3 SER 138 OK 57 57 100 100 5.4-5.9 1.8/9719=100...(9) HB2 ASP 137 + HB2 SER 138 OK 43 57 75 100 6.8-7.2 ~9719=95, ~9719=92...(7) Violated in 0 structures by 0.00 A. Peak 9721 from aliabs.peaks (1.51, 4.00, 62.89 ppm; 4.50 A increased from 3.79 A): 1 out of 6 assignments used, quality = 0.60: QB ALA 135 + HB3 SER 138 OK 60 63 100 96 4.1-4.6 2.1/4585=73...(10) QB ALA 134 - HB3 SER 138 poor 15 65 35 63 4.6-5.0 9707/9719=37...(3) QB ALA 135 - HB2 SER 138 far 0 63 0 - 4.8-5.5 HG13 ILE 101 - HB3 SER 100 far 0 60 0 - 5.3-6.4 QB ALA 134 - HB2 SER 138 far 0 65 0 - 5.9-6.3 HG13 ILE 101 - HB2 SER 103 far 0 36 0 - 8.9-10.3 Violated in 2 structures by 0.01 A. Peak 9722 from aliabs.peaks (1.89, 4.00, 62.89 ppm; 5.44 A increased from 5.12 A): 2 out of 11 assignments used, quality = 1.00: HB3 ARG 141 + HB2 SER 138 OK 100 100 100 100 5.0-5.6 9717/3.0=94, ~10469=70...(10) HB3 ARG 141 + HB3 SER 138 OK 55 100 55 100 5.5-6.0 9717/3.0=94, ~10469=70...(11) HB ILE 101 - HB2 SER 103 far 0 41 0 - 6.4-8.1 HB ILE 101 - HB3 SER 100 far 0 68 0 - 6.5-7.0 HB3 ARG 89 - HB3 SER 100 far 0 73 0 - 8.2-10.4 HB2 MET 59 - HB2 SER 103 far 0 33 0 - 8.4-12.5 HB3 ARG 140 - HB3 SER 138 far 0 100 0 - 8.4-8.9 HB3 ARG 140 - HB2 SER 138 far 0 100 0 - 8.6-9.0 HB2 ARG 144 - HB2 SER 103 far 0 35 0 - 9.5-20.9 HB3 LYS 93 - HB3 SER 100 far 0 77 0 - 9.5-11.7 HB3 ARG 140 - HB2 SER 103 far 0 48 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 9723 from aliabs.peaks (0.87, 4.00, 62.89 ppm; 5.01 A increased from 4.22 A): 2 out of 14 assignments used, quality = 0.97: QG2 ILE 83 + HB3 SER 138 OK 94 98 100 95 4.4-4.9 10017/9721=76...(5) QG2 ILE 83 + HB2 SER 138 OK 50 98 60 84 4.7-5.6 10363/10355=49...(5) QG2 ILE 101 - HB2 SER 103 poor 20 36 55 - 4.6-5.7 QD1 ILE 101 - HB3 SER 100 far 6 57 10 - 4.7-6.7 QG2 ILE 136 - HB3 SER 138 far 0 83 0 - 6.1-6.3 QG2 ILE 136 - HB2 SER 138 far 0 83 0 - 6.6-7.2 QG2 ILE 101 - HB3 SER 100 far 0 60 0 - 6.7-7.1 QD1 ILE 101 - HB2 SER 103 far 0 34 0 - 7.3-8.4 QD1 LEU 97 - HB3 SER 100 far 0 55 0 - 7.7-10.4 QD2 LEU 97 - HB3 SER 100 far 0 51 0 - 8.3-10.5 QD1 LEU 97 - HB2 SER 103 far 0 33 0 - 8.5-10.0 QG2 ILE 136 - HB2 SER 103 far 0 34 0 - 8.6-10.2 QG2 ILE 83 - HB2 SER 103 far 0 45 0 - 9.2-10.3 QD1 LEU 64 - HB2 SER 103 far 0 46 0 - 9.8-11.4 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 3.2-3.5 10026=76, 2514/3.5=64...(7) HB3 LEU 42 - HB2 ASP 40 far 0 76 0 - 6.7-6.9 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 6 assignments used, quality = 0.96: QB ALA 135 + HB2 ASN 139 OK 83 83 100 100 5.1-5.6 9998/9729=84...(7) HG3 LYS 36 + HB2 ASP 40 OK 42 52 95 86 4.5-6.5 3.0/10283=77...(5) HG3 ARG 55 + HB3 ASN 54 OK 39 66 95 62 3.5-6.6 10617/4.5=34...(4) HG2 ARG 55 + HB3 ASN 54 OK 37 66 90 62 3.4-6.4 10617/4.5=35...(4) HG3 ARG 109 - HB2 ASN 139 lone 1 83 95 1 5.3-7.2 HG2 ARG 109 - HB2 ASN 139 far 0 100 0 - 6.9-8.5 Violated in 0 structures by 0.00 A. Peak 9741 from aliabs.peaks (1.76, 2.83, 39.01 ppm; 5.28 A): 1 out of 7 assignments used, quality = 0.87: HG3 ARG 140 + HB2 ASN 139 OK 87 87 100 100 4.4-5.1 1.8/10365=79...(11) HB3 ARG 55 - HB3 ASN 54 poor 10 40 75 33 3.9-5.9 ~9860=14, 3.0/9740=12 HD2 LYS 36 - HB2 ASP 40 far 2 50 5 - 4.3-7.5 HB ILE 83 - HB2 ASN 139 far 0 95 0 - 6.1-6.5 HG LEU 39 - HB2 ASP 40 far 0 71 0 - 6.3-6.8 HB3 ARG 35 - HB2 ASP 40 far 0 78 0 - 7.9-9.8 HB3 ARG 144 - HB2 ASN 139 far 0 63 0 - 8.8-13.6 Violated in 0 structures by 0.00 A. Peak 9742 from aliabs.peaks (1.92, 2.83, 39.01 ppm; 5.55 A increased from 4.93 A): 3 out of 7 assignments used, quality = 1.00: HB2 ARG 140 + HB2 ASN 139 OK 99 99 100 100 4.6-5.5 7824/4.6=84, 2.9/9741=77...(13) HB ILE 136 + HB2 ASN 139 OK 92 92 100 100 5.3-5.7 3.0/4687=84...(15) HB3 PRO 52 + HB3 ASN 54 OK 29 53 65 84 4.8-6.7 ~11659=48, 10447/1.8=30...(9) HG2 PRO 52 - HB3 ASN 54 poor 13 51 25 - 4.5-8.0 HB3 ARG 140 - HB2 ASN 139 far 3 63 5 - 5.8-6.0 HG13 ILE 83 - HB2 ASN 139 far 0 98 0 - 7.1-7.6 HB2 LYS 86 - HB2 ASN 139 far 0 100 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 9754 from aliabs.peaks (4.25, 3.96, 45.14 ppm; 5.02 A increased from 4.46 A): 1 out of 3 assignments used, quality = 1.00: HA GLU 142 + HA3 GLY 143 OK 100 100 100 100 4.3-5.0 7865/3.0=95, 10375=46...(9) HA ARG 141 - HA3 GLY 143 far 0 90 0 - 5.6-7.2 HA SER 138 - HA3 GLY 143 far 0 93 0 - 8.5-10.8 Violated in 1 structures by 0.00 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 5.1-6.6 7878/3.5=99...(11) HB3 ARG 141 - HA3 GLY 143 far 10 96 10 - 7.0-8.3 HB3 ARG 140 - HA3 GLY 143 lone 3 90 55 6 5.4-9.4 3.0/9754=2, 4.0/9751=1 Violated in 0 structures by 0.00 A. Peak 9756 from aliabs.peaks (1.61, 3.96, 45.14 ppm; 6.47 A increased from 6.09 A): 2 out of 3 assignments used, quality = 0.99: HG3 ARG 144 + HA3 GLY 143 OK 90 100 90 100 3.6-7.2 3.9/10519=81, ~11637=71...(10) HG2 ARG 144 + HA3 GLY 143 OK 86 96 90 100 4.5-6.8 3.9/10519=81, ~11637=71...(10) HG2 ARG 141 - HA3 GLY 143 far 5 99 5 - 6.6-9.5 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 = 0.98: * HD2 HIS 10 + HA HIS 10 OK 98 100 100 98 2.1-4.1 4.6=81, 9758/3.0=72, 4.0/9=68 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 = 0.88: HD2 HIS 10 + HB2 HIS 10 OK 88 100 100 88 2.8-3.7 4.0=77, 9757/3.0=47, 8098/501=1 Violated in 1 structures by 0.00 A. Peak 9759 from aliabs.peaks (6.95, 3.08, 30.34 ppm; 4.07 A increased from 3.83 A): 1 out of 1 assignment used, quality = 0.99: HD2 HIS 10 + HB3 HIS 10 OK 99 99 100 100 3.8-4.0 4.0=100 Violated in 0 structures by 0.00 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: HA2 GLY 15 - HA MET 11 far 0 97 0 - 8.7-13.0 HA3 GLY 15 - HA MET 11 far 0 100 0 - 9.8-13.2 Violated in 20 structures by 5.62 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 - 5.6-7.9 HB3 ASP 65 - QE MET 59 far 0 36 0 - 7.5-10.1 Violated in 20 structures by 1.84 A. Peak 9763 from aliabs.peaks (2.71, 2.00, 16.84 ppm; 4.22 A increased from 3.75 A): 1 out of 3 assignments used, quality = 0.88: HB3 ASP 13 + QE MET 11 OK 88 99 100 89 3.0-4.1 1.8/8007=65...(6) HB3 ASP 16 - QE MET 11 far 0 57 0 - 5.5-12.4 HB3 TYR 115 - QE MET 59 far 0 40 0 - 8.7-12.0 Violated in 0 structures by 0.00 A. Peak 9764 from aliabs.peaks (2.91, 2.00, 16.84 ppm; 4.70 A increased from 3.96 A): 2 out of 6 assignments used, quality = 0.87: HE2 LYS 61 + QE MET 11 OK 77 99 95 82 2.4-5.2 10879/43=54...(7) HE3 LYS 61 + QE MET 11 OK 45 100 75 61 2.6-5.8 9858/10590=20...(7) HB3 HIS 14 - QE MET 11 far 14 95 15 - 4.0-7.7 HB3 HIS 14 - QE MET 59 far 0 54 0 - 9.5-15.1 HE2 LYS 61 - QE MET 59 far 0 59 0 - 9.6-12.4 HE3 LYS 61 - QE MET 59 far 0 61 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 9769 from aliabs.peaks (7.30, 1.76, 31.89 ppm; 5.65 A): 1 out of 1 assignment used, quality = 0.97: HZ2 TRP 17 + HB2 PRO 12 OK 97 97 100 100 2.0-3.8 9771/1.8=88...(12) Violated in 0 structures by 0.00 A. Peak 9771 from aliabs.peaks (7.30, 2.24, 31.89 ppm; 5.30 A): 1 out of 1 assignment used, quality = 0.92: HZ2 TRP 17 + HB3 PRO 12 OK 92 92 100 100 2.2-4.7 11048/1.8=79...(12) Violated in 0 structures by 0.00 A. Peak 9772 from aliabs.peaks (3.60, 4.53, 53.36 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.99: HA LYS 61 + HA ASP 13 OK 99 99 100 100 2.9-4.5 3.0/8005=76, 9854=74...(13) HD2 PRO 12 - HA ASP 13 far 5 90 5 - 4.8-6.0 Violated in 0 structures by 0.00 A. Peak 9773 from aliabs.peaks (1.59, 4.53, 53.36 ppm; 5.24 A increased from 4.19 A): 2 out of 2 assignments used, quality = 0.99: HD2 LYS 61 + HA ASP 13 OK 93 97 95 100 2.7-6.1 3.6/8005=83, 3.6/8006=76...(16) HD3 LYS 61 + HA ASP 13 OK 83 98 85 100 3.1-5.8 3.6/8005=83, 3.6/8006=76...(16) Violated in 0 structures by 0.00 A. Peak 9774 from aliabs.peaks (1.25, 4.53, 53.36 ppm; 5.36 A increased from 4.51 A): 2 out of 5 assignments used, quality = 1.00: HG2 LYS 61 + HA ASP 13 OK 100 100 100 100 2.2-5.6 3.0/8005=93, 3.0/8006=87...(16) HG3 LYS 61 + HA ASP 13 OK 91 96 95 100 3.1-5.8 3.0/8005=93, 3.0/8006=87...(16) HG13 ILE 58 - HA ASP 13 far 0 100 0 - 6.3-8.7 HG12 ILE 58 - HA ASP 13 far 0 98 0 - 7.9-10.1 HG12 ILE 101 - HA ASP 13 far 0 87 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 9775 from aliabs.peaks (2.29, 4.63, 54.27 ppm; 4.87 A): 1 out of 6 assignments used, quality = 0.56: HG2 GLU 90 + HA LEU 87 OK 56 63 90 99 2.8-5.8 8893/4.0=58, ~10973=57...(16) HG3 GLU 142 - HA ASN 139 poor 15 39 40 - 3.1-6.2 HG3 GLU 120 - HA ARG 124 far 5 100 5 - 5.0-5.9 HG2 GLU 120 - HA ARG 124 far 0 99 0 - 5.4-7.4 HG3 GLU 81 - HA LEU 87 far 0 79 0 - 9.4-10.0 HG3 GLU 75 - HA LEU 87 far 0 79 0 - 9.8-11.0 Violated in 3 structures by 0.08 A. Peak 9776 from aliabs.peaks (4.04, 1.86, 29.45 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.75: HA GLN 25 + HB3 GLU 28 OK 75 81 100 93 3.0-4.7 8052/1.8=75...(5) HA LYS 24 - HB3 GLU 28 far 0 90 0 - 5.2-7.1 HA LEU 26 - HB3 GLU 28 far 0 68 0 - 6.3-7.6 Violated in 1 structures by 0.00 A. Peak 9777 from aliabs.peaks (4.04, 2.16, 26.52 ppm; 4.60 A): 2 out of 4 assignments used, quality = 0.91: HA LEU 26 + HG LEU 29 OK 89 89 100 100 1.9-2.1 10851/2.1=95...(15) HA GLN 25 + HG LEU 29 OK 23 96 25 97 4.8-5.3 10940/2.1=47...(16) HA LYS 24 - HG LEU 29 far 0 99 0 - 7.0-7.5 HA VAL 63 - HG LEU 29 far 0 76 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 9778 from aliabs.peaks (2.37, 0.98, 25.10 ppm; 4.97 A increased from 4.19 A): 1 out of 5 assignments used, quality = 0.57: HG3 GLN 25 + QD1 LEU 29 OK 57 60 95 100 4.3-5.3 10532/2.1=61, ~10936=49...(20) HG2 GLN 25 - QD1 LEU 29 far 5 100 5 - 5.2-6.4 HG3 MET 59 - QD1 LEU 29 far 0 60 0 - 8.7-11.5 HG2 MET 59 - QD1 LEU 29 far 0 68 0 - 8.8-10.7 HG3 GLU 37 - QD1 LEU 29 far 0 97 0 - 9.9-10.9 Violated in 3 structures by 0.02 A. Peak 9779 from aliabs.peaks (1.81, 0.98, 25.10 ppm; 4.21 A): 1 out of 5 assignments used, quality = 0.95: HB3 MET 68 + QD1 LEU 29 OK 95 98 100 97 3.5-4.3 6673/8442=49...(9) HB3 LEU 72 - QD1 LEU 29 far 0 100 0 - 7.9-8.6 HD3 LYS 36 - QD1 LEU 29 far 0 99 0 - 8.2-9.8 HG2 PRO 57 - QD1 LEU 29 far 0 93 0 - 8.8-9.7 HB2 LYS 24 - QD1 LEU 29 far 0 100 0 - 9.0-9.8 Violated in 2 structures by 0.00 A. Peak 9781 from aliabs.peaks (2.44, 4.64, 52.22 ppm; 5.79 A increased from 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=100, 3.0/425=100...(12) HG3 GLU 28 - HA ASP 32 far 0 85 0 - 9.4-12.2 HG2 MET 68 - HA ASP 32 far 0 100 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 9782 from aliabs.peaks (2.09, 4.64, 52.22 ppm; 4.58 A increased from 3.85 A): 2 out of 4 assignments used, quality = 1.00: HG3 PRO 33 + HA ASP 32 OK 100 100 100 100 4.3-4.5 2.3/423=97, 2.3/425=96...(13) HG2 PRO 33 + HA ASP 32 OK 97 97 100 100 4.3-4.6 2.3/423=97, 2.3/425=96...(12) HA ARG 35 - HA ASP 32 far 0 85 0 - 6.7-7.2 HB3 LYS 36 - HA ASP 32 far 0 96 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 9783 from aliabs.peaks (2.03, 4.64, 52.22 ppm; 4.90 A): 1 out of 3 assignments used, quality = 1.00: HB2 PRO 33 + HA ASP 32 OK 100 100 100 100 4.8-4.9 3.0/423=94, 3.0/425=94...(13) HB3 LYS 34 - HA ASP 32 far 0 100 0 - 7.1-7.5 HB2 GLU 37 - HA ASP 32 far 0 99 0 - 8.5-9.8 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 4.5-6.2 2.8/9771=100, ~10796=93...(10) HG3 PRO 33 + HB3 ASP 32 OK 83 83 100 100 5.9-6.8 ~423=93, ~425=93...(22) HB2 PRO 33 + HB3 ASP 32 OK 57 60 95 100 6.6-7.1 4.3/10819=87, ~423=86...(19) Violated in 0 structures by 0.00 A. Peak 9785 from aliabs.peaks (2.07, 2.69, 42.22 ppm; 4.66 A): 2 out of 4 assignments used, quality = 0.81: HG2 PRO 33 + HB2 ASP 32 OK 62 65 95 100 3.8-5.1 2.3/10989=70, ~423=53...(23) HA ARG 35 + HB2 ASP 32 OK 50 100 50 100 4.0-5.8 2.8/10813=64, ~10795=53...(11) HG3 PRO 33 - HB2 ASP 32 far 14 90 15 - 4.6-6.0 HB3 LYS 36 - HB2 ASP 32 far 0 60 0 - 8.5-9.9 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 2.0-3.6 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 3.3-4.2 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 3.4-4.6 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 4.3-5.0 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 = 0.95: HD3 LYS 36 + HA PRO 33 OK 95 100 100 95 2.0-4.6 6208/10787=63...(9) HD2 LYS 34 - HA PRO 33 far 0 60 0 - 6.4-6.7 HD3 LYS 34 - HA PRO 33 far 0 78 0 - 7.2-7.4 Violated in 0 structures by 0.00 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 4.0-4.3 ~10968=74, ~10995=56...(18) HG2 LYS 34 + HG2 PRO 33 OK 74 74 100 100 2.2-2.5 1.8/10968=81...(19) 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 = 0.80: HG3 LYS 34 + HG2 PRO 33 OK 64 64 100 100 3.2-4.0 6167/6160=68, 10968=58...(20) HG3 LYS 34 + HG3 PRO 33 OK 43 78 55 100 4.9-5.5 10968/1.8=62...(18) 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 - 7.9-8.4 Violated in 20 structures by 3.41 A. Peak 9795 from aliabs.peaks (7.07, 1.51, 25.32 ppm; 5.77 A increased from 5.43 A): 1 out of 2 assignments used, quality = 0.96: QE PHE 67 + HG2 LYS 34 OK 96 97 100 99 5.4-5.7 9796/2.9=78...(4) QD TYR 70 - HG2 LYS 34 far 0 93 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 9796 from aliabs.peaks (7.06, 1.96, 31.69 ppm; 5.33 A): 1 out of 2 assignments used, quality = 0.96: QE PHE 67 + HB2 LYS 34 OK 96 100 100 96 2.8-3.1 10804/6164=73...(5) QD TYR 70 - HB2 LYS 34 far 0 83 0 - 7.1-8.8 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 - 7.4-7.9 Violated in 20 structures by 2.95 A. Peak 9798 from aliabs.peaks (7.10, 1.63, 25.32 ppm; 5.20 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 45 - HG3 LYS 48 far 0 67 0 - 6.2-8.1 QD TYR 70 - HG3 LYS 34 far 0 89 0 - 8.8-10.3 Violated in 20 structures by 2.03 A. Peak 9799 from aliabs.peaks (2.38, 4.07, 57.19 ppm; 4.25 A): 2 out of 3 assignments used, quality = 0.89: HG3 GLU 37 + HA LYS 34 OK 68 100 70 97 2.0-4.9 1.8/10918=81...(6) HG3 GLN 25 + HA LEU 26 OK 67 72 95 97 3.4-4.6 10844/8060=42, 227=30...(23) HG2 GLN 25 - HA LEU 26 far 4 77 5 - 4.5-5.7 Violated in 0 structures by 0.00 A. Peak 9800 from aliabs.peaks (7.08, 1.79, 28.26 ppm; 5.61 A increased from 4.49 A): 1 out of 4 assignments used, quality = 0.76: QE PHE 67 + HD3 LYS 34 OK 76 81 100 94 5.0-5.9 9795/2.9=66, 9796/539=61...(6) QE PHE 67 - HD2 LYS 34 far 0 87 0 - 6.2-6.9 QD TYR 70 - HD3 LYS 34 far 0 96 0 - 8.4-9.9 QD TYR 70 - HD2 LYS 34 far 0 99 0 - 10.0-11.5 Violated in 2 structures by 0.01 A. Peak 9801 from aliabs.peaks (7.09, 2.07, 58.34 ppm; 6.80 A increased from 6.27 A): 1 out of 2 assignments used, quality = 0.86: H MET 68 + HA ARG 35 OK 86 97 100 88 6.9-7.0 4.8/9778=76...(3) QD TYR 70 - HA ARG 35 far 15 98 15 - 6.3-8.7 Violated in 20 structures by 0.14 A. Peak 9802 from aliabs.peaks (6.98, 2.07, 58.34 ppm; 5.90 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 38 + HA ARG 35 OK 99 99 100 100 3.6-4.1 6260/6252=83...(13) QE PHE 43 - HA ARG 35 far 0 100 0 - 7.8-8.4 HE21 GLN 25 - HA ARG 35 far 0 85 0 - 9.8-15.1 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 1 assignment used, quality = 0.97: QD PHE 67 + HA ARG 35 OK 97 97 100 100 2.2-2.6 2.2/9776=97...(10) 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 = 0.69: QE PHE 67 + HA LYS 36 OK 69 83 100 83 6.5-7.0 9776/4.9=47...(5) QD TYR 70 - HA LYS 36 far 0 100 0 - 9.5-11.8 H MET 68 - HA LYS 36 far 0 76 0 - 9.9-10.4 Violated in 9 structures by 0.03 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 3.8-5.4 8101/3.8=76...(20) 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; 3.74 A increased from 3.15 A): 2 out of 4 assignments used, quality = 0.94: QD1 LEU 87 + HG3 GLU 90 OK 89 99 90 99 3.0-4.8 3.2/10973=50...(26) QD2 LEU 87 + HG3 GLU 90 OK 49 99 50 99 3.2-4.4 2803/10973=52, 8899=48...(24) QD1 LEU 87 - HG2 GLU 90 far 7 71 10 - 3.6-5.6 QD2 LEU 87 - HG2 GLU 90 far 4 71 5 - 2.9-5.3 Violated in 0 structures by 0.00 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 99 100 100 2.3-4.6 10077/3.0=56...(14) QD1 ILE 91 + HG2 GLU 90 OK 69 71 100 97 2.2-5.0 10077/3.0=56...(10) 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 4.9-5.0 4.7=100 QE PHE 38 - HA GLU 120 lone 7 53 100 12 5.3-6.4 4765=6, 804/4007=2, ~10760=2 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 = 1.00: QE PHE 67 + HB2 PHE 38 OK 100 100 100 100 2.0-3.3 2.2/8108=84, 8109/1.8=82...(9) QD TYR 70 - HB2 PHE 38 far 4 78 5 - 5.1-7.2 QE PHE 67 - HB3 ASP 40 far 0 80 0 - 8.1-9.6 Violated in 0 structures by 0.00 A. Peak 9811 from aliabs.peaks (3.85, 0.03, 26.33 ppm; 4.84 A): 1 out of 3 assignments used, quality = 0.99: HA LYS 36 + QD1 LEU 39 OK 99 99 100 100 3.0-3.4 8104=97, 6253/6267=61...(21) HA LEU 66 - QD1 LEU 39 far 0 92 0 - 6.0-6.6 HA MET 68 - QD1 LEU 39 far 0 99 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 9812 from aliabs.peaks (7.03, 0.03, 26.33 ppm; 6.01 A increased from 5.34 A): 1 out of 2 assignments used, quality = 0.74: QE PHE 67 + QD1 LEU 39 OK 74 76 100 97 5.2-5.8 9776/8100=57...(8) HZ PHE 67 - QD1 LEU 39 far 0 83 0 - 7.0-7.5 Violated in 0 structures by 0.00 A. Peak 9813 from aliabs.peaks (2.40, 4.16, 62.77 ppm; 5.25 A increased from 4.43 A): 2 out of 9 assignments used, quality = 0.86: HG3 GLN 47 + HB3 SER 44 OK 81 85 95 100 4.6-5.7 3.0/8168=52, ~1099=44...(22) HG2 GLN 47 + HB3 SER 44 OK 30 85 35 100 4.6-7.1 3.0/8168=52, ~1099=44...(19) HG3 GLN 47 - HB2 SER 44 far 0 85 0 - 5.6-6.6 HG2 GLN 47 - HB2 SER 44 far 0 85 0 - 5.8-7.8 HG2 MET 46 - HB2 SER 44 far 0 99 0 - 6.5-7.5 HG2 MET 46 - HB3 SER 44 far 0 99 0 - 7.0-7.8 QE MET 46 - HB3 SER 44 far 0 90 0 - 8.1-8.9 QE MET 46 - HB2 SER 44 far 0 90 0 - 8.1-8.5 HG3 GLU 37 - HB2 SER 44 far 0 76 0 - 9.4-11.8 Violated in 1 structures by 0.01 A. Peak 9814 from aliabs.peaks (2.75, 4.16, 62.77 ppm; 6.01 A): 3 out of 8 assignments used, quality = 0.96: HB3 ASP 40 + HB2 SER 44 OK 70 99 95 74 5.5-6.4 4.4/10730=68...(4) HB2 ASP 41 + HB2 SER 44 OK 67 68 100 99 5.0-5.8 3.8/10730=74, 3.0/895=73...(9) HB3 PHE 43 + HB2 SER 44 OK 59 100 95 62 5.6-6.5 4.5/6353=46, ~4814=12...(4) HB3 PHE 43 - HB3 SER 44 far 15 100 15 - 5.2-6.7 HB3 ASP 40 - HB3 SER 44 far 5 99 5 - 5.5-7.5 HB2 ASP 41 - HB3 SER 44 far 3 68 5 - 5.8-7.6 HB3 MET 46 - HB2 SER 44 far 0 78 0 - 7.8-8.9 HB3 MET 46 - HB3 SER 44 far 0 78 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 9815 from aliabs.peaks (2.95, 4.16, 62.77 ppm; 5.44 A increased from 4.84 A): 4 out of 5 assignments used, quality = 0.99: HE2 LYS 48 + HB3 SER 44 OK 88 100 95 93 3.0-6.3 10982=43, 1.8/10982=33...(12) HE2 LYS 48 + HB2 SER 44 OK 60 100 65 92 4.3-6.6 10982/1.8=43, ~10982=27...(10) HE3 LYS 48 + HB3 SER 44 OK 51 100 55 92 2.9-7.6 1.8/10982=43, 10982=34...(10) HE3 LYS 48 + HB2 SER 44 OK 41 100 45 92 3.7-7.8 ~10982=35, 10982/1.8=33...(10) HB2 TYR 119 - HB2 SER 44 far 0 96 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 9816 from aliabs.peaks (3.49, 4.16, 62.77 ppm; 5.89 A increased from 4.71 A): 1 out of 2 assignments used, quality = 0.82: HA LEU 42 + HB2 SER 44 OK 82 90 100 91 5.5-5.7 6343/3.9=69, 917/4.6=52...(4) HA LEU 42 - HB3 SER 44 far 5 90 5 - 6.1-7.2 Violated in 0 structures by 0.00 A. Peak 9817 from aliabs.peaks (2.40, 4.46, 61.36 ppm; 4.51 A increased from 4.01 A): 2 out of 4 assignments used, quality = 0.91: HG3 GLN 47 + HA SER 44 OK 75 76 100 99 3.3-4.4 3.0/1099=60, 3.0/1109=57...(15) HG2 GLN 47 + HA SER 44 OK 64 76 85 99 3.0-5.0 3.0/1099=60, 3.0/1109=57...(13) HG2 MET 46 - HA SER 44 far 0 100 0 - 5.1-5.7 QE MET 46 - HA SER 44 far 0 83 0 - 6.6-7.1 Violated in 0 structures by 0.00 A. Peak 9818 from aliabs.peaks (6.26, 4.22, 60.96 ppm; 5.58 A increased from 4.96 A): 1 out of 4 assignments used, quality = 0.72: QE TYR 119 + HA PHE 45 OK 72 73 100 98 5.0-5.4 11502/3.0=53...(7) QE TYR 119 - HA PHE 43 far 0 35 0 - 7.4-8.2 QE PHE 38 - HA PHE 43 far 0 29 0 - 7.5-8.0 QE PHE 38 - HA PHE 45 far 0 63 0 - 9.9-10.7 Violated in 0 structures by 0.00 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 3.6-4.1 11502/1.8=92...(8) HZ PHE 38 - HB2 PHE 45 far 0 73 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 9820 from aliabs.peaks (3.21, 3.91, 56.95 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.99: HG3 MET 46 + HA MET 46 OK 99 99 100 100 2.7-3.7 4.1=100 HB3 TYR 117 - HA MET 46 far 0 99 0 - 9.1-9.8 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 4 assignments used, quality = 1.00: HG3 GLN 47 + HA LYS 48 OK 99 99 100 100 3.0-3.4 10439=60, 10304/1184=52...(21) HG2 GLN 47 + HA LYS 48 OK 64 99 65 99 3.3-4.8 1.8/10439=49, 10439=39...(18) HG2 MET 46 - HA LYS 48 far 0 87 0 - 7.4-8.9 QE MET 46 - HA LYS 48 far 0 100 0 - 8.0-8.6 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 4 assignments used, quality = 0.99: HG3 GLN 47 + HG2 LYS 48 OK 95 96 100 100 2.6-4.0 10304/1.8=84...(13) HG2 GLN 47 + HG2 LYS 48 OK 76 96 80 100 3.9-5.5 ~10304=63, ~10427=57...(12) HG2 MET 46 - HG2 LYS 48 far 0 95 0 - 6.8-9.7 QE MET 46 - HG2 LYS 48 far 0 98 0 - 7.8-9.6 Violated in 0 structures by 0.00 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: HG2 GLN 47 + HG3 LYS 48 OK 60 60 100 100 4.5-5.9 1.8/10304=100...(11) HG3 GLN 47 + HG3 LYS 48 OK 60 60 100 100 2.9-4.6 4.9/1183=73, 10304=62...(14) HG3 GLU 37 - HG3 LYS 34 far 7 71 10 - 5.5-8.7 HG2 MET 46 - HG3 LYS 48 far 5 100 5 - 6.0-9.8 QE MET 46 - HG3 LYS 48 far 0 68 0 - 7.2-9.8 HB3 PRO 118 - HG3 LYS 48 far 0 85 0 - 9.2-12.3 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 2.1-4.6 11506/3.0=73...(11) HA LYS 86 - HB3 ARG 109 far 0 23 0 - 7.0-8.7 HA TYR 112 - HB3 ARG 109 far 0 39 0 - 7.9-8.3 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 1.9-4.1 11505=100, 11506/1.8=91...(13) HA2 GLY 143 + HG2 ARG 144 OK 29 49 60 99 3.7-6.7 7875/4.9=57...(12) HA2 GLY 143 + HG3 ARG 144 OK 28 63 45 99 3.8-6.5 7875/4.9=57...(12) HA2 GLY 143 - HG2 ARG 141 far 0 56 0 - 6.8-9.8 HA TYR 112 - HG LEU 108 far 0 82 0 - 8.1-8.4 HD3 PRO 98 - HG LEU 108 far 0 75 0 - 9.6-10.4 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 1 assignment used, quality = 0.76: QD PHE 45 + HD2 ARG 49 OK 76 76 100 100 4.2-6.1 2.2/9804=100...(10) 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 3.1-5.0 9828/1.8=79...(12) QD TYR 117 - HD2 ARG 49 far 0 81 0 - 5.6-8.8 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 1 assignment used, quality = 0.98: QE PHE 45 + HD3 ARG 49 OK 98 98 100 100 2.7-4.1 9804/1.8=72...(15) 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 - 9.7-12.0 Violated in 20 structures by 3.99 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 3.6-4.4 8205/3.6=75, 1.8/8230=74...(12) 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 2.6-4.2 8237/3.2=89...(15) Violated in 0 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 - 8.1-8.8 H ASP 41 - QG1 VAL 53 far 0 71 0 - 8.4-9.6 Violated in 20 structures by 1.93 A. Peak 9834 from aliabs.peaks (7.31, 0.94, 22.18 ppm; 4.15 A): 1 out of 6 assignments used, quality = 1.00: QD TYR 115 + QG1 VAL 53 OK 100 100 100 100 1.9-3.3 2.2/8237=89, 8236/2.1=82...(21) HZ2 TRP 17 - QG1 VAL 63 far 0 29 0 - 4.9-11.1 H PHE 67 - QG1 VAL 53 far 0 99 0 - 7.1-8.2 H PHE 67 - QG1 VAL 63 far 0 55 0 - 7.8-8.4 H ASP 30 - QG1 VAL 63 far 0 54 0 - 8.6-9.3 QD TYR 115 - QG1 VAL 63 far 0 57 0 - 9.0-10.1 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 1.9-3.5 8237=100, 9808/2.1=60...(16) QD TYR 27 - QG1 VAL 63 far 0 54 0 - 7.0-8.0 QD TYR 27 - QG1 VAL 53 far 0 98 0 - 7.2-9.1 QE TYR 115 - QG1 VAL 63 far 0 58 0 - 8.3-9.6 Violated in 1 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 - 8.9-10.6 Violated in 20 structures by 6.18 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 - 6.0-8.4 QE TYR 27 - QG1 VAL 63 far 0 47 0 - 8.2-9.7 Violated in 20 structures by 1.67 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 53 far 0 100 0 - 8.7-9.7 QD PHE 67 - QG1 VAL 63 far 0 58 0 - 9.0-9.9 Violated in 20 structures by 3.18 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 - 6.2-7.3 HA3 GLY 50 - HA VAL 53 far 0 73 0 - 9.6-10.7 Violated in 20 structures by 2.04 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 - 7.6-9.0 HA TYR 112 - HA VAL 53 far 0 99 0 - 9.9-10.8 Violated in 20 structures by 4.31 A. Peak 9843 from aliabs.peaks (2.40, 4.08, 62.29 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: HG2 MET 46 + HA VAL 53 OK 100 100 100 100 4.7-5.8 10707/1397=98...(35) QE MET 46 + HA VAL 53 OK 83 83 100 100 2.6-4.0 10492/3.2=75...(21) HG2 GLN 47 - HA VAL 53 far 0 76 0 - 8.2-10.3 HG3 GLN 47 - HA VAL 53 far 0 76 0 - 9.1-10.3 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 2 assignments used, quality = 0.70: HG3 PRO 52 + HA VAL 53 OK 70 98 100 72 4.8-6.7 ~6494=27, ~6493=27...(6) HB ILE 56 - HA VAL 53 far 0 78 0 - 8.3-9.1 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 1 assignment used, quality = 0.00: HB3 GLN 111 - HA VAL 53 far 0 100 0 - 9.1-10.1 Violated in 20 structures by 2.73 A. Peak 9847 from aliabs.peaks (2.42, 0.94, 22.18 ppm; 4.52 A): 2 out of 10 assignments used, quality = 1.00: QE MET 46 + QG1 VAL 53 OK 100 100 100 100 3.7-4.0 10699/2.1=99...(22) HG3 GLN 25 + QG1 VAL 63 OK 45 45 100 100 2.4-3.2 ~9829=55, ~9830=52...(22) HG2 MET 46 - QG1 VAL 53 far 0 87 0 - 5.0-5.6 HG2 MET 59 - QG1 VAL 63 far 0 41 0 - 6.0-8.4 HG3 MET 59 - QG1 VAL 63 far 0 45 0 - 6.5-8.8 HG2 MET 68 - QG1 VAL 63 far 0 50 0 - 8.2-8.9 HG2 GLN 47 - QG1 VAL 53 far 0 99 0 - 8.4-10.1 HG3 GLN 47 - QG1 VAL 53 far 0 99 0 - 8.8-10.0 HG2 MET 11 - QG1 VAL 63 far 0 38 0 - 9.1-14.0 HG3 GLN 25 - QG1 VAL 53 far 0 89 0 - 9.3-10.8 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 2.8-3.6 2.2/8236=78, 8237/2.1=77...(14) QE TYR 115 - QG2 THR 110 far 0 66 0 - 5.2-6.0 QD TYR 117 - QG2 THR 110 far 0 44 0 - 7.1-7.8 QD TYR 117 - QG2 VAL 53 far 0 71 0 - 8.3-9.0 QD TYR 27 - QG2 VAL 53 far 0 83 0 - 8.4-10.0 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 6 assignments used, quality = 0.98: HB ILE 56 + QD1 ILE 58 OK 91 99 100 92 2.6-3.4 2.1/10135=85...(4) HB VAL 63 + QD1 ILE 58 OK 76 76 100 100 2.0-2.3 2.1/8351=95, 2.1/8350=93...(20) HB2 LYS 61 - QD1 ILE 58 far 0 71 0 - 6.4-7.2 QE MET 11 - QD1 ILE 58 far 0 93 0 - 6.7-9.6 QE MET 59 - QD1 ILE 58 far 0 65 0 - 6.8-7.9 HB2 GLN 111 - QD1 ILE 58 far 0 95 0 - 8.6-9.3 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 = 0.95: HA ILE 101 + QB ALA 60 OK 95 100 100 95 3.9-4.8 3361/8319=81...(8) HB THR 102 - QB ALA 60 far 0 76 0 - 7.0-8.2 HA THR 102 - QB ALA 60 far 0 100 0 - 7.6-8.4 HA LYS 93 - QB ALA 60 far 0 95 0 - 7.7-8.1 Violated in 3 structures by 0.01 A. Peak 9852 from aliabs.peaks (2.26, 1.34, 16.46 ppm; 4.46 A): 2 out of 3 assignments used, quality = 0.97: HG3 GLN 62 + QB ALA 60 OK 86 100 95 90 3.3-4.8 4.9/8315=44, 9828=35...(11) HG2 GLN 62 + QB ALA 60 OK 76 100 85 90 2.4-5.4 4.9/8315=44, 1.8/9828=31...(10) HB3 PRO 12 - QB ALA 60 far 0 87 0 - 7.9-12.9 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 = 0.55: HE2 LYS 61 + HA LYS 61 OK 40 100 40 100 4.0-6.4 5.8=51, 3.8/1653=35...(27) HE3 LYS 61 + HA LYS 61 OK 25 100 25 100 4.2-6.3 5.8=51, 3.8/1653=35...(27) HB3 HIS 14 - HA LYS 61 lone 4 97 30 13 3.0-8.0 3.0/9820=4, 1668/3.0=4...(6) Violated in 9 structures by 0.17 A. Peak 9854 from aliabs.peaks (4.52, 3.60, 57.58 ppm; 4.86 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 13 + HA LYS 61 OK 100 100 100 100 2.9-4.5 9772=98, 8005/3.0=84...(13) HA HIS 14 - HA LYS 61 lone 4 99 30 14 4.2-7.9 3.0/9853=4, ~1668=2...(5) Violated in 0 structures by 0.00 A. Peak 9855 from aliabs.peaks (4.52, 2.08, 30.20 ppm; 4.64 A): 1 out of 3 assignments used, quality = 0.99: HA ASP 13 + HB3 LYS 61 OK 99 99 100 100 2.0-4.1 8005/1.8=95, 8006=92...(13) HA HIS 14 - HB3 LYS 61 far 5 100 5 - 4.9-8.5 HA PRO 98 - HB3 LYS 61 far 0 65 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 9856 from aliabs.peaks (4.51, 1.96, 30.20 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.95: HA ASP 13 + HB2 LYS 61 OK 95 96 100 100 2.1-3.7 8005=93, 8006/1.8=66...(13) HA HIS 14 - HB2 LYS 61 far 0 100 0 - 5.0-7.3 Violated in 0 structures by 0.00 A. Peak 9857 from aliabs.peaks (4.52, 1.59, 28.90 ppm; 5.00 A increased from 4.21 A): 2 out of 6 assignments used, quality = 0.97: HA ASP 13 + HD2 LYS 61 OK 84 99 85 100 2.7-6.1 8005/3.6=78, 8006/3.6=70...(16) HA ASP 13 + HD3 LYS 61 OK 79 99 80 100 3.1-5.8 8005/3.6=78, 8006/3.6=70...(16) HA HIS 14 - HD2 LYS 61 far 0 100 0 - 5.9-10.2 HA HIS 14 - HD3 LYS 61 far 0 100 0 - 6.9-10.0 HA PRO 98 - HD3 LYS 61 far 0 65 0 - 9.1-13.3 HA PRO 98 - HD2 LYS 61 far 0 65 0 - 9.1-12.6 Violated in 0 structures by 0.00 A. Peak 9858 from aliabs.peaks (4.53, 2.91, 41.80 ppm; 5.84 A increased from 4.67 A): 2 out of 8 assignments used, quality = 1.00: HA ASP 13 + HE3 LYS 61 OK 94 99 95 100 3.1-6.5 8005/4.8=78, 8006/4.8=72...(13) HA ASP 13 + HE2 LYS 61 OK 93 98 95 100 2.8-6.4 8005/4.8=78, 8006/4.8=72...(13) HA HIS 14 - HE3 LYS 61 far 9 92 10 - 5.8-10.8 HA HIS 14 - HE2 LYS 61 far 9 90 10 - 4.9-11.2 HA LEU 97 - HE3 LYS 61 far 0 60 0 - 7.4-12.6 HA LEU 97 - HE2 LYS 61 far 0 58 0 - 7.9-12.0 HA PRO 98 - HE2 LYS 61 far 0 90 0 - 8.5-13.2 HA PRO 98 - HE3 LYS 61 far 0 92 0 - 9.0-13.4 Violated in 0 structures by 0.00 A. Peak 9859 from aliabs.peaks (3.19, 4.71, 54.66 ppm; 5.01 A): 3 out of 6 assignments used, quality = 0.99: HD3 ARG 55 + HA ARG 55 OK 94 100 95 100 2.1-5.4 5.3=87, 1437/2.9=47...(11) HD2 ARG 55 + HA ARG 55 OK 78 97 80 100 2.5-5.4 5.3=87, 1.8/1436=46...(11) HB3 TYR 117 + HA LEU 116 OK 42 55 100 77 4.9-5.2 ~9380=23, 3914/2.9=18...(10) HG3 MET 46 - HA LEU 116 far 0 57 0 - 5.8-7.2 HA LEU 39 - HA LEU 116 far 0 80 0 - 8.1-8.6 HB2 TRP 17 - HA ARG 55 far 0 57 0 - 8.9-15.7 Violated in 0 structures by 0.00 A. Peak 9860 from aliabs.peaks (2.73, 1.56, 26.43 ppm; 5.48 A increased from 5.15 A): 3 out of 14 assignments used, quality = 0.84: HG3 MET 113 + HG2 ARG 109 OK 64 67 95 100 4.5-5.9 3.3/9336=93, ~9338=50...(14) HB2 ASN 54 + HG2 ARG 55 OK 36 98 70 52 3.3-7.9 4.5/10617=32...(4) HB2 ASN 54 + HG3 ARG 55 OK 30 98 60 52 2.9-7.9 4.5/10617=32...(4) HE2 LYS 114 - HG3 ARG 55 far 6 62 10 - 5.5-10.9 HB3 ASP 16 - HG2 ARG 55 far 5 99 5 - 4.2-14.6 HB3 ASP 16 - HG3 ARG 55 far 5 98 5 - 4.3-13.7 HE2 LYS 114 - HG2 ARG 55 far 3 63 5 - 5.7-10.5 HG3 MET 113 - HG3 ARG 109 far 0 35 0 - 5.9-6.9 HB2 ASN 84 - HG3 ARG 109 far 0 36 0 - 9.0-11.6 HB2 ASN 84 - HG2 ARG 109 far 0 70 0 - 9.3-11.7 HE2 LYS 114 - HG2 ARG 109 far 0 40 0 - 9.4-12.5 HB3 ASP 137 - HG3 ARG 109 far 0 25 0 - 9.7-11.6 HB3 GLU 120 - HG2 ARG 109 far 0 71 0 - 9.9-11.4 HB3 PHE 43 - HG2 ARG 55 far 0 97 0 - 10.0-12.7 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 3 assignments used, quality = 0.36: HG12 ILE 83 + HG2 ARG 109 OK 36 38 95 100 2.2-4.4 8921/8920=40...(23) HG LEU 132 - HG2 ARG 109 far 0 44 0 - 5.4-6.9 HG LEU 132 - HG3 ARG 109 far 0 22 0 - 5.8-7.5 Violated in 1 structures by 0.02 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 6 assignments used, quality = 0.00: HD2 LYS 61 - QG2 ILE 58 far 5 92 5 - 4.0-6.7 HD3 LYS 61 - QG2 ILE 58 far 0 90 0 - 4.5-6.8 HB3 LEU 64 - QG2 ILE 58 far 0 89 0 - 5.7-6.3 HB2 LEU 97 - QG2 ILE 58 far 0 99 0 - 7.3-8.3 HD2 LYS 24 - QG2 ILE 58 far 0 89 0 - 9.6-13.9 HG LEU 108 - QG2 ILE 58 far 0 100 0 - 9.9-10.3 Violated in 19 structures by 0.89 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 = 1.00: HG12 ILE 101 + HA MET 59 OK 100 100 100 100 4.0-5.2 3340/10140=88...(11) QG2 THR 107 + HA MET 59 OK 81 89 100 92 4.0-4.7 10567/4.6=53...(6) HG3 LYS 61 - HA MET 59 far 0 60 0 - 6.1-8.5 HG2 LYS 61 - HA MET 59 far 0 78 0 - 6.3-7.9 HG12 ILE 58 - HA MET 59 far 0 99 0 - 6.5-6.6 HG13 ILE 58 - HA MET 59 far 0 93 0 - 6.9-7.1 Violated in 0 structures by 0.00 A. Peak 9866 from aliabs.peaks (0.63, 0.95, 20.53 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.89: QD1 ILE 56 + QG2 VAL 63 OK 89 92 100 97 2.0-2.7 10597/8352=37...(22) QD2 LEU 64 - QG2 VAL 63 far 0 83 0 - 4.6-5.0 Violated in 0 structures by 0.00 A. Peak 9867 from aliabs.peaks (2.12, 0.95, 20.53 ppm; 3.96 A increased from 3.34 A): 1 out of 3 assignments used, quality = 0.87: HB3 GLN 25 + QG2 VAL 63 OK 87 87 100 100 2.9-4.1 1.8/9830=90, ~9873=53...(23) HG2 GLN 111 - QG2 VAL 63 far 0 98 0 - 7.0-7.8 HB VAL 53 - QG2 VAL 63 far 0 97 0 - 8.6-9.4 Violated in 3 structures by 0.01 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 - 6.5-7.1 HG2 GLU 28 - QG2 VAL 63 far 0 100 0 - 6.7-10.0 HB3 PRO 12 - QG2 VAL 63 far 0 81 0 - 7.4-14.2 HB2 GLU 28 - QG2 VAL 63 far 0 99 0 - 7.5-9.2 Violated in 20 structures by 2.73 A. Peak 9869 from aliabs.peaks (0.66, 0.93, 21.61 ppm; 3.64 A): 2 out of 7 assignments used, quality = 0.57: QD1 ILE 56 + QG1 VAL 53 OK 40 48 95 88 3.2-4.2 2.1/9871=73, 4.2/9876=34...(8) QD2 LEU 66 + QG1 VAL 53 OK 28 35 90 89 2.4-4.8 9862/2.1=47, 9861=19...(14) QD1 ILE 56 - QG1 VAL 63 poor 18 92 20 - 3.8-4.3 QD2 LEU 66 - QG1 VAL 63 far 0 73 0 - 5.6-7.3 QD2 LEU 64 - QG1 VAL 53 far 0 53 0 - 6.0-7.1 QD2 LEU 64 - QG1 VAL 63 far 0 97 0 - 6.4-6.9 HB3 LEU 116 - QG1 VAL 53 far 0 54 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 9870 from aliabs.peaks (1.68, 0.93, 21.61 ppm; 3.57 A): 0 out of 9 assignments used, quality = 0.00: HG LEU 26 - QG1 VAL 63 far 0 95 0 - 4.0-4.6 HG LEU 26 - QG1 VAL 53 far 0 50 0 - 5.3-6.1 HB2 LEU 95 - QG1 VAL 63 far 0 97 0 - 6.6-7.4 HB2 LYS 114 - QG1 VAL 53 far 0 32 0 - 6.6-7.5 HB3 LEU 95 - QG1 VAL 63 far 0 68 0 - 6.9-7.7 HB2 PRO 57 - QG1 VAL 53 far 0 43 0 - 7.5-8.6 HB2 PRO 57 - QG1 VAL 63 far 0 85 0 - 7.7-8.1 HG LEU 97 - QG1 VAL 63 far 0 99 0 - 7.9-8.8 HB2 MET 68 - QG1 VAL 63 far 0 100 0 - 9.4-10.2 Violated in 20 structures by 0.51 A. Peak 9871 from aliabs.peaks (1.18, 0.93, 21.61 ppm; 3.44 A increased from 3.24 A): 1 out of 13 assignments used, quality = 0.20: HG13 ILE 56 + QG1 VAL 53 OK 20 35 100 58 2.9-3.6 2.1/9869=36, 3.8/9876=33 QD1 LEU 26 - QG1 VAL 53 poor 20 40 50 - 3.3-4.4 HG12 ILE 56 - QG1 VAL 53 far 5 52 10 - 3.2-4.6 QG2 THR 18 - QG1 VAL 63 far 0 99 0 - 4.7-12.2 QD1 LEU 26 - QG1 VAL 63 far 0 81 0 - 4.9-5.3 HG12 ILE 56 - QG1 VAL 63 far 0 97 0 - 5.8-6.2 HG LEU 64 - QG1 VAL 63 far 0 68 0 - 6.1-6.9 HG13 ILE 56 - QG1 VAL 63 far 0 73 0 - 6.3-6.8 HG LEU 64 - QG1 VAL 53 far 0 32 0 - 6.8-7.8 QD1 LEU 69 - QG1 VAL 63 far 0 100 0 - 7.9-8.3 QG2 THR 18 - QG1 VAL 53 far 0 55 0 - 8.0-15.3 QD1 LEU 69 - QG1 VAL 53 far 0 57 0 - 8.7-9.8 QG2 THR 92 - QG1 VAL 63 far 0 87 0 - 9.0-9.4 Violated in 1 structures by 0.01 A. Peak 9872 from aliabs.peaks (2.12, 0.93, 21.61 ppm; 3.56 A): 2 out of 7 assignments used, quality = 0.96: HB3 GLN 25 + QG1 VAL 63 OK 92 92 100 100 1.9-2.5 1.8/9873=71, 9829/2.1=70...(18) 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 - 8.0-9.3 HB3 GLN 25 - QG1 VAL 53 far 0 48 0 - 8.3-10.8 HG2 PRO 118 - QG1 VAL 53 far 0 55 0 - 9.0-9.6 HG2 GLN 111 - QG1 VAL 63 far 0 96 0 - 9.0-9.8 HG3 PRO 118 - QG1 VAL 53 far 0 28 0 - 9.2-10.0 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 6 assignments used, quality = 0.87: HB2 GLN 25 + QG1 VAL 63 OK 87 87 100 100 1.9-2.7 9830/2.1=75, ~9829=50...(19) HB2 MET 46 - QG1 VAL 53 far 0 58 0 - 5.7-7.3 HG2 GLU 28 - QG1 VAL 63 far 0 65 0 - 5.9-9.4 HB3 PRO 57 - QG1 VAL 53 far 0 57 0 - 6.7-8.0 HB3 PRO 57 - QG1 VAL 63 far 0 100 0 - 8.6-8.9 HB2 GLN 25 - QG1 VAL 53 far 0 44 0 - 8.9-10.3 Violated in 0 structures by 0.00 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; 5.06 A increased from 4.26 A): 1 out of 5 assignments used, quality = 0.70: HA LEU 64 + QG1 VAL 63 OK 70 71 100 99 4.7-5.1 9831/2.1=66, ~1807=60...(9) HB3 SER 44 - QG1 VAL 53 far 0 57 0 - 8.3-9.7 HB2 SER 44 - QG1 VAL 53 far 0 56 0 - 8.5-9.4 HA LEU 64 - QG1 VAL 53 far 0 34 0 - 9.1-9.9 HA PHE 38 - QG1 VAL 53 far 0 48 0 - 9.6-10.7 Violated in 1 structures by 0.00 A. Peak 9876 from aliabs.peaks (4.36, 0.93, 21.61 ppm; 4.35 A): 1 out of 7 assignments used, quality = 0.45: HA ILE 56 + QG1 VAL 53 OK 45 48 100 94 3.6-4.3 3.8/9871=66, 11305=50...(7) HA ASP 65 - QG1 VAL 63 far 0 100 0 - 4.9-5.4 HA PRO 12 - QG1 VAL 63 far 0 71 0 - 6.9-11.6 HA ILE 56 - QG1 VAL 63 far 0 92 0 - 6.9-7.2 HA ASP 65 - QG1 VAL 53 far 0 57 0 - 7.8-8.7 HB THR 51 - QG1 VAL 53 far 0 58 0 - 8.3-8.9 HA ASN 96 - QG1 VAL 63 far 0 87 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 9877 from aliabs.peaks (4.43, 0.93, 21.61 ppm; 4.64 A increased from 3.91 A): 1 out of 7 assignments used, quality = 1.00: HA ILE 58 + QG1 VAL 63 OK 100 100 100 100 4.5-4.7 1586/8350=82...(18) HA ASP 40 - QG1 VAL 53 far 0 57 0 - 6.4-7.6 HB THR 18 - QG1 VAL 63 far 0 100 0 - 7.0-14.1 HA PRO 57 - QG1 VAL 53 far 0 49 0 - 7.0-8.0 HA PRO 57 - QG1 VAL 63 far 0 93 0 - 7.4-7.8 HA ILE 58 - QG1 VAL 53 far 0 57 0 - 8.8-9.5 HB THR 18 - QG1 VAL 53 far 0 57 0 - 8.9-17.4 Violated in 1 structures by 0.00 A. Peak 9878 from aliabs.peaks (0.78, 4.18, 53.78 ppm; 5.38 A increased from 4.53 A): 2 out of 5 assignments used, quality = 0.79: QD2 LEU 95 + HA LEU 64 OK 66 83 100 80 5.0-5.5 9853/6622=66...(3) QD2 LEU 108 + HA LEU 64 OK 38 87 100 43 4.9-5.5 9266=25, 10170/11023=18, ~1819=7 QD1 LEU 108 - HA LEU 64 far 0 96 0 - 7.3-7.8 QG2 VAL 73 - HA LEU 64 far 0 100 0 - 8.8-9.4 QD2 LEU 72 - HA LEU 64 far 0 93 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 9879 from aliabs.peaks (1.79, 0.65, 25.42 ppm; 3.32 A): 1 out of 7 assignments used, quality = 0.99: HG2 PRO 57 + QD2 LEU 64 OK 99 99 100 100 2.4-2.8 8267=73, 1.8/11012=61...(24) HB3 MET 59 - QD2 LEU 64 far 0 90 0 - 3.7-5.5 HB3 MET 68 - QD2 LEU 64 far 0 60 0 - 6.8-7.0 HB3 ARG 55 - QD2 LEU 64 far 0 97 0 - 8.1-10.0 HB3 LEU 72 - QD2 LEU 64 far 0 92 0 - 8.3-8.6 HG LEU 72 - QD2 LEU 64 far 0 97 0 - 9.4-9.8 HG LEU 39 - QD2 LEU 64 far 0 81 0 - 9.7-10.2 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 = 0.99: HB2 GLN 111 + QD2 LEU 64 OK 98 100 100 99 2.2-3.0 1.8/11014=71...(12) QE MET 59 + QD2 LEU 64 OK 45 85 55 96 3.3-4.1 10130/2.1=48, 10409=41...(18) HB ILE 56 - QD2 LEU 64 far 0 100 0 - 5.8-7.2 HB VAL 63 - QD2 LEU 64 far 0 92 0 - 6.7-7.3 QE MET 113 - QD2 LEU 64 far 0 92 0 - 7.9-8.4 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 - QD1 LEU 64 far 0 100 0 - 8.9-9.7 HB3 ASP 30 - QD2 LEU 97 far 0 68 0 - 9.0-10.7 HB3 ASP 30 - QD1 LEU 64 far 0 100 0 - 9.1-10.6 HB3 TRP 88 - QD2 LEU 97 far 0 68 0 - 9.8-10.4 Violated in 20 structures by 2.33 A. Peak 9882 from aliabs.peaks (4.02, 0.65, 25.42 ppm; 5.80 A increased from 4.89 A): 3 out of 6 assignments used, quality = 1.00: HB THR 107 + QD2 LEU 64 OK 99 99 100 100 5.3-5.7 2.1/10916=100...(4) HA VAL 63 + QD2 LEU 64 OK 97 100 100 97 5.3-6.0 3.6/9845=87, ~8352=56...(5) HA LEU 69 + QD2 LEU 64 OK 93 93 100 100 5.6-5.9 3.9/11015=97...(9) HA MET 113 - QD2 LEU 64 far 0 73 0 - 7.7-8.2 HA LYS 114 - QD2 LEU 64 far 0 78 0 - 7.9-8.4 HB2 SER 103 - QD2 LEU 64 far 0 97 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 9883 from aliabs.peaks (7.31, 0.65, 25.42 ppm; 5.10 A increased from 4.80 A): 1 out of 3 assignments used, quality = 0.91: QD TYR 115 + QD2 LEU 64 OK 91 100 100 91 4.5-4.9 2.2/9884=73...(4) H PHE 67 - QD2 LEU 64 far 0 100 0 - 6.6-6.8 QE PHE 106 - QD2 LEU 64 far 0 71 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 9884 from aliabs.peaks (7.18, 0.65, 25.42 ppm; 5.24 A increased from 4.66 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 115 + QD2 LEU 64 OK 99 99 100 100 4.3-5.0 2.2/9848=82, 10282=80...(10) Violated in 0 structures by 0.00 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 4.7-5.3 2.1/8385=87...(8) QG1 VAL 71 - HA ASP 65 far 0 83 0 - 9.5-9.7 Violated in 1 structures by 0.00 A. Peak 9886 from aliabs.peaks (0.81, 4.36, 52.38 ppm; 5.15 A): 2 out of 3 assignments used, quality = 0.99: QD2 LEU 95 + HA ASP 65 OK 93 93 100 100 4.7-5.0 9853/3.0=85, 8730/3.0=82...(13) QD1 LEU 95 + HA ASP 65 OK 85 85 100 100 4.5-5.1 ~9931=60, ~9853=59...(17) QD2 LEU 72 - HA ASP 65 far 0 83 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 9887 from aliabs.peaks (1.83, 3.04, 38.87 ppm; 5.35 A): 2 out of 10 assignments used, quality = 1.00: HB3 MET 68 + HB3 ASP 65 OK 100 100 100 100 2.2-3.2 11480=100, 11481/1.8=92...(14) HB2 LYS 24 + HB2 TYR 27 OK 55 56 100 100 4.3-5.0 3.0/11314=77...(7) HB3 MET 68 - HB2 PHE 67 far 0 41 0 - 6.0-6.3 HB3 LEU 72 - HB3 ASP 65 far 0 87 0 - 7.0-8.6 HD3 LYS 36 - HB2 TYR 27 far 0 60 0 - 8.0-10.5 HD3 LYS 36 - HB2 PHE 67 far 0 40 0 - 8.8-10.1 HG2 PRO 57 - HB3 ASP 65 far 0 65 0 - 9.6-10.9 HB3 LEU 72 - HB2 PHE 67 far 0 31 0 - 9.7-9.9 HD3 LYS 34 - HB2 PHE 67 far 0 22 0 - 9.7-10.5 HB2 LYS 93 - HB3 ASP 65 far 0 90 0 - 9.8-11.6 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 - 8.4-9.2 Violated in 20 structures by 4.56 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 1.9-2.6 9393=67, 10690/3.1=29...(29) QD2 LEU 69 + QD1 LEU 66 OK 94 100 100 94 2.3-2.7 8478=63, 8462/1907=29...(19) QD2 LEU 116 + QD1 LEU 66 OK 86 87 100 99 2.1-3.2 2.1/9393=51, 2.1/9865=28...(30) QG2 VAL 53 - QD1 LEU 66 far 0 96 0 - 4.0-4.8 QG2 THR 110 - QD1 LEU 66 far 0 63 0 - 7.6-7.9 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 5 assignments used, quality = 0.99: HB3 LEU 69 + QD1 LEU 66 OK 98 100 100 98 3.5-3.8 3.2/8478=54...(16) HB3 GLN 111 + QD1 LEU 66 OK 35 97 100 36 3.3-4.1 3474/10223=14...(5) HB2 MET 59 - QD1 LEU 66 far 0 100 0 - 6.9-9.2 QE MET 68 - QD1 LEU 66 far 0 99 0 - 7.8-8.0 HB2 PRO 118 - QD1 LEU 66 far 0 81 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 9891 from aliabs.peaks (1.16, 0.60, 21.23 ppm; 3.33 A): 1 out of 5 assignments used, quality = 0.70: HG LEU 64 + QD1 LEU 66 OK 70 96 100 74 2.2-3.4 2.1/9864=37...(8) QD1 LEU 69 - QD1 LEU 66 far 0 87 0 - 4.2-4.7 HG12 ILE 56 - QD1 LEU 66 far 0 71 0 - 4.7-7.6 QG2 THR 92 - QD1 LEU 66 far 0 100 0 - 7.5-8.1 HB2 LEU 72 - QD1 LEU 66 far 0 83 0 - 9.4-9.8 Violated in 1 structures by 0.00 A. Peak 9892 from aliabs.peaks (0.89, 0.60, 21.23 ppm; 3.66 A increased from 3.25 A): 2 out of 7 assignments used, quality = 0.88: QD1 LEU 64 + QD1 LEU 66 OK 67 78 100 85 2.5-3.6 2.1/9857=76...(5) QG2 ILE 56 + QD1 LEU 66 OK 64 100 65 99 3.4-4.4 9901/2.1=71, 9683=71...(16) HB2 LEU 64 - QD1 LEU 66 far 0 60 0 - 4.5-5.7 QD1 LEU 97 - QD1 LEU 66 far 0 100 0 - 5.9-7.0 HB3 LEU 42 - QD1 LEU 66 far 0 81 0 - 6.4-7.1 QD1 ILE 101 - QD1 LEU 66 far 0 100 0 - 8.7-9.4 QG2 ILE 101 - QD1 LEU 66 far 0 100 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 9893 from aliabs.peaks (0.36, 0.60, 21.23 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.96: QD2 LEU 42 + QD1 LEU 66 OK 96 99 100 97 3.1-3.9 8405/2.1=73, 8154/3.1=38...(12) QD1 ILE 91 - QD1 LEU 66 far 0 92 0 - 8.2-8.5 Violated in 0 structures by 0.00 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 3.2-3.5 1.8/8638=71, 8631=65...(12) HB VAL 73 - QG1 VAL 71 far 0 96 0 - 6.4-6.6 HG2 PRO 33 - QG1 VAL 71 far 0 98 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 9895 from aliabs.peaks (1.80, 0.59, 20.28 ppm; 4.76 A increased from 3.80 A): 1 out of 7 assignments used, quality = 0.99: HB3 LEU 72 + QG1 VAL 71 OK 99 99 100 100 4.4-4.6 3.2/8515=89, 3.4/2103=80...(29) HG LEU 72 - QG1 VAL 71 far 4 89 5 - 5.0-5.4 HB3 MET 68 - QG1 VAL 71 far 0 78 0 - 6.1-6.2 HD3 LYS 34 - QG1 VAL 71 far 0 100 0 - 7.7-8.9 HD2 LYS 34 - QG1 VAL 71 far 0 99 0 - 8.8-10.1 HG LEU 39 - QG1 VAL 71 far 0 63 0 - 9.0-9.7 HB2 ARG 124 - QG1 VAL 71 far 0 97 0 - 9.0-9.5 Violated in 0 structures by 0.00 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 - 6.6-7.2 QD1 LEU 116 - QG1 VAL 71 far 0 90 0 - 6.7-7.1 HG3 ARG 35 - QG1 VAL 71 far 0 65 0 - 8.2-10.0 Violated in 20 structures by 0.68 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 2.3-4.2 1.8/9898=78, 2.5/1913=71...(23) HB3 TYR 70 - QD1 LEU 66 far 0 85 0 - 5.0-5.5 HB3 GLU 120 - QD1 LEU 66 far 0 90 0 - 7.3-9.1 HB3 MET 46 - QD1 LEU 66 far 0 92 0 - 7.7-8.8 HB2 PHE 43 - QD1 LEU 66 far 0 76 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 9898 from aliabs.peaks (2.98, 0.60, 21.23 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.76: HB2 TYR 115 + QD1 LEU 66 OK 76 76 100 100 1.9-3.0 1.8/9897=75, 2.5/1913=70...(25) HB3 PHE 67 - QD1 LEU 66 far 0 78 0 - 6.6-6.8 HA VAL 71 - QD1 LEU 66 far 0 99 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 9899 from aliabs.peaks (1.17, 0.69, 24.82 ppm; 3.80 A): 1 out of 8 assignments used, quality = 0.72: QD1 LEU 26 + QD2 LEU 66 OK 72 73 100 98 2.3-2.7 11467/2.1=47, ~11466=42...(23) HG13 ILE 56 - QD2 LEU 66 poor 16 65 25 - 3.6-5.3 HG12 ILE 56 - QD2 LEU 66 far 9 93 10 - 2.9-6.0 HG LEU 64 - QD2 LEU 66 far 8 76 10 - 1.9-4.8 QD1 LEU 69 - QD2 LEU 66 far 0 99 0 - 4.8-6.6 QG2 THR 92 - QD2 LEU 66 far 0 92 0 - 7.8-9.8 HB3 LEU 108 - QD2 LEU 66 far 0 85 0 - 9.0-10.7 QG2 THR 18 - QD2 LEU 66 far 0 97 0 - 9.2-16.0 Violated in 0 structures by 0.00 A. Peak 9900 from aliabs.peaks (1.06, 0.69, 24.82 ppm; 3.34 A): 1 out of 6 assignments used, quality = 0.58: QD2 LEU 116 + QD2 LEU 66 OK 58 65 90 99 2.8-4.5 ~9393=36, ~9393=36...(31) QD2 LEU 26 - QD2 LEU 66 far 7 73 10 - 2.1-4.0 HB2 LEU 116 - QD2 LEU 66 far 0 99 0 - 5.3-6.3 HG2 ARG 35 - QD2 LEU 66 far 0 100 0 - 7.5-8.7 HG3 LYS 114 - QD2 LEU 66 far 0 99 0 - 8.5-9.1 QG2 THR 110 - QD2 LEU 66 far 0 89 0 - 8.7-9.2 Violated in 2 structures by 0.09 A. Peak 9901 from aliabs.peaks (0.89, 0.69, 24.82 ppm; 3.55 A): 1 out of 7 assignments used, quality = 0.87: QG2 ILE 56 + QD2 LEU 66 OK 87 100 95 92 2.3-3.9 9683/2.1=54, 3.2/8400=35...(13) QD1 LEU 64 - QD2 LEU 66 far 8 78 10 - 3.0-5.6 HB2 LEU 64 - QD2 LEU 66 far 0 60 0 - 4.5-7.2 HB3 LEU 42 - QD2 LEU 66 far 0 81 0 - 4.6-7.2 QD1 LEU 97 - QD2 LEU 66 far 0 100 0 - 5.8-8.6 QD1 ILE 101 - QD2 LEU 66 far 0 100 0 - 8.7-10.9 QG2 ILE 101 - QD2 LEU 66 far 0 100 0 - 9.5-11.6 Violated in 2 structures by 0.03 A. Peak 9902 from aliabs.peaks (7.32, 0.60, 21.23 ppm; 4.85 A): 2 out of 3 assignments used, quality = 1.00: QD TYR 115 + QD1 LEU 66 OK 99 99 100 100 2.7-3.6 2.5/9898=84, 2.2/9903=83...(21) H PHE 67 + QD1 LEU 66 OK 98 98 100 100 4.5-4.7 3.6/1907=85, 6651=79...(15) QD PHE 43 - QD1 LEU 66 far 0 57 0 - 5.3-6.2 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 4.0-4.5 2.2/1913=82...(19) QD TYR 27 - QD1 LEU 66 far 0 96 0 - 8.9-10.2 Violated in 1 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 4.0-4.8 8394/2.1=93, ~8395=66...(13) QD PHE 38 - QD1 LEU 66 far 0 97 0 - 6.4-6.8 QD PHE 23 - QD1 LEU 66 far 0 83 0 - 7.6-8.4 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 - 9.7-10.8 Violated in 20 structures by 6.15 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 4.7-5.0 8482=99, 9399/9393=81...(12) 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 3.2-4.8 9903/2.1=93...(17) QD TYR 27 - QD2 LEU 66 far 0 92 0 - 6.9-8.4 H LYS 36 - QD2 LEU 66 far 0 87 0 - 9.8-10.4 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 2 assignments used, quality = 0.00: QE PHE 67 - QD2 LEU 66 far 0 78 0 - 8.2-8.6 HZ PHE 45 - QD2 LEU 66 far 0 63 0 - 9.9-13.3 Violated in 20 structures by 2.67 A. Peak 9909 from aliabs.peaks (6.79, 0.69, 24.82 ppm; 6.80 A increased from 5.61 A): 1 out of 1 assignment used, quality = 0.57: QE TYR 112 + QD2 LEU 66 OK 57 68 95 88 6.4-7.2 9855/4.0=68...(4) Violated in 7 structures by 0.05 A. Peak 9910 from aliabs.peaks (7.33, 0.69, 24.82 ppm; 4.96 A): 3 out of 4 assignments used, quality = 0.99: QD PHE 43 + QD2 LEU 66 OK 85 95 90 100 3.6-5.9 2.2/8394=87...(14) QD TYR 115 + QD2 LEU 66 OK 76 76 100 100 1.9-4.5 2.2/11522=77...(29) H PHE 67 + QD2 LEU 66 OK 68 68 100 99 3.8-4.5 10876/9863=66...(14) H ASP 30 - QD2 LEU 66 far 0 65 0 - 9.2-10.5 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 2 assignments used, quality = 0.99: QD PHE 38 + HA PHE 67 OK 99 100 100 99 3.0-3.7 2.2/8396=84, 9867/2.8=62...(10) QE PHE 43 - HA PHE 67 far 0 99 0 - 6.4-7.3 Violated in 0 structures by 0.00 A. Peak 9913 from aliabs.peaks (0.58, 2.43, 31.81 ppm; 6.14 A increased from 5.17 A): 1 out of 3 assignments used, quality = 0.97: QG1 VAL 71 + HG2 MET 68 OK 97 97 100 100 5.8-6.0 8425/3.3=100...(14) QG2 ILE 58 - HG2 MET 11 far 0 81 0 - 7.4-11.4 QD1 LEU 66 - HG2 MET 68 far 0 87 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 9914 from aliabs.peaks (1.17, 2.54, 31.81 ppm; 6.32 A increased from 5.06 A): 1 out of 5 assignments used, quality = 0.98: QD1 LEU 69 + HG3 MET 68 OK 98 98 100 100 6.0-6.1 6694/1990=82...(8) HB2 LEU 72 - HG3 MET 68 far 0 97 0 - 8.1-8.4 QD1 LEU 26 - HG3 MET 68 far 0 68 0 - 8.2-8.7 HG LEU 64 - HG3 MET 68 far 0 81 0 - 8.5-8.8 QG2 THR 92 - HG3 MET 68 far 0 95 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 9915 from aliabs.peaks (0.96, 2.43, 31.81 ppm; 5.10 A): 1 out of 6 assignments used, quality = 0.94: QD1 LEU 29 + HG2 MET 68 OK 94 95 100 100 2.4-3.3 10992/1.8=77...(12) HG3 ARG 35 - HG2 MET 68 far 0 100 0 - 5.7-8.0 QG2 ILE 91 - HG2 MET 68 far 0 83 0 - 6.9-7.2 QG2 VAL 63 - HG2 MET 68 far 0 97 0 - 7.3-7.8 HG3 ARG 35 - HB3 PRO 33 far 0 100 0 - 8.2-9.8 HB2 LEU 39 - HG2 MET 68 far 0 92 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 9916 from aliabs.peaks (1.18, 2.43, 31.81 ppm; 6.52 A increased from 6.14 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 69 + HG2 MET 68 OK 100 100 100 100 6.1-6.3 9914/1.8=86...(10) QD1 LEU 26 - HG2 MET 68 far 0 85 0 - 7.0-7.6 HG LEU 64 - HG2 MET 68 far 0 63 0 - 8.0-8.4 HB2 LEU 72 - HG2 MET 68 far 0 100 0 - 8.6-8.9 QG2 THR 92 - HG2 MET 68 far 0 83 0 - 9.3-9.6 Violated in 0 structures by 0.00 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 3.7-3.8 3.4/6719=85...(14) 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 3.2-3.9 9297=93, 4.5/8459=77...(13) 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 6.7-6.9 6681/2.9=91...(8) QD TYR 115 + HA LYS 114 OK 61 61 100 100 4.0-4.8 10199/3.0=99...(24) QD PHE 43 - HA GLU 37 far 0 26 0 - 7.7-8.3 QD PHE 43 - HA LYS 114 far 0 42 0 - 9.5-10.9 QD TYR 115 - HA LEU 69 far 0 96 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 9921 from aliabs.peaks (7.13, 4.01, 58.18 ppm; 5.49 A increased from 5.17 A): 2 out of 5 assignments used, quality = 0.79: H MET 68 + HA LEU 69 OK 62 63 100 99 5.2-5.3 9979/8733=79...(12) QD TYR 117 + HA LYS 114 OK 44 61 100 73 4.4-5.4 2.7/9413=37, 2.7/9412=35...(4) QE PHE 45 - HA GLU 122 far 13 89 15 - 5.6-6.7 QD TYR 117 - HA GLU 122 far 0 92 0 - 8.2-9.2 QE PHE 45 - HA LYS 114 far 0 58 0 - 8.3-10.0 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 1 assignment used, quality = 0.97: H VAL 73 + QD1 LEU 69 OK 97 97 100 100 4.6-4.7 2179/8595=84...(13) Violated in 0 structures by 0.00 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 4.5-4.5 6708=97, 3.6/2037=78...(14) H TYR 70 - QD1 LEU 26 far 0 57 0 - 7.4-7.8 HD1 TRP 88 - QD1 LEU 69 far 0 65 0 - 7.8-8.1 Violated in 1 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 4.3-4.5 4.8=100 Violated in 0 structures by 0.00 A. Peak 9927 from aliabs.peaks (6.84, 1.02, 26.03 ppm; 6.10 A increased from 4.88 A): 1 out of 3 assignments used, quality = 0.98: HZ2 TRP 88 + QD2 LEU 69 OK 98 100 100 98 5.8-6.1 ~9888=74, 9267/10176=68...(6) QD PHE 67 - QD2 LEU 69 far 0 100 0 - 7.5-7.8 H LYS 76 - QD2 LEU 69 far 0 76 0 - 9.7-10.0 Violated in 2 structures by 0.00 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 99 100 100 100 4.1-4.3 2963/9894=83...(15) HA LEU 108 + QD1 LEU 69 OK 63 65 100 97 3.7-4.2 4.0/8473=69...(13) HA THR 107 - QD1 LEU 69 far 0 100 0 - 7.8-8.2 HB THR 74 - QD1 LEU 69 far 0 99 0 - 9.8-9.9 HA LEU 108 - QD1 LEU 26 far 0 31 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 9929 from aliabs.peaks (3.23, 1.18, 23.77 ppm; 4.98 A): 2 out of 10 assignments used, quality = 0.73: HB2 TYR 112 + QD1 LEU 69 OK 63 63 100 100 3.9-4.5 2.7/8457=89, 8463/2.1=65...(15) HA LEU 39 + QD1 LEU 26 OK 28 32 100 88 4.4-5.3 3.8/8112=54, 3.0/2038=23...(9) HA VAL 73 - QD1 LEU 69 far 0 71 0 - 5.7-5.8 HD2 ARG 55 - QD1 LEU 26 far 0 35 0 - 7.7-10.6 HD3 ARG 55 - QD1 LEU 26 far 0 28 0 - 7.8-10.6 HG3 MET 46 - QD1 LEU 26 far 0 52 0 - 8.4-9.2 HD2 ARG 89 - QD1 LEU 69 far 0 76 0 - 8.7-11.1 HD3 ARG 89 - QD1 LEU 69 far 0 98 0 - 8.9-11.1 HB2 TYR 112 - QD1 LEU 26 far 0 29 0 - 9.2-9.9 HB3 TYR 117 - QD1 LEU 69 far 0 97 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 9930 from aliabs.peaks (2.42, 1.18, 23.77 ppm; 4.84 A): 1 out of 12 assignments used, quality = 0.97: HB ILE 91 + QD1 LEU 69 OK 97 97 100 100 2.9-3.3 2.1/9894=100...(13) HG3 MET 59 - QD1 LEU 69 poor 18 90 20 - 4.9-7.6 HG3 GLN 25 - QD1 LEU 26 far 0 47 0 - 5.3-6.6 HG2 MET 59 - QD1 LEU 69 far 0 85 0 - 5.9-6.7 HG2 MET 68 - QD1 LEU 69 far 0 93 0 - 6.1-6.3 QE MET 46 - QD1 LEU 26 far 0 57 0 - 6.7-7.2 HG2 MET 68 - QD1 LEU 26 far 0 49 0 - 7.0-7.6 HG2 MET 46 - QD1 LEU 26 far 0 45 0 - 7.8-9.1 HG3 MET 59 - QD1 LEU 26 far 0 47 0 - 8.3-11.8 HG3 GLN 25 - QD1 LEU 69 far 0 90 0 - 8.7-10.3 HG2 MET 59 - QD1 LEU 26 far 0 43 0 - 9.0-11.4 QE MET 46 - QD1 LEU 69 far 0 100 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 9931 from aliabs.peaks (2.13, 1.18, 23.77 ppm; 5.30 A increased from 4.24 A): 2 out of 7 assignments used, quality = 0.96: HB VAL 73 + QD1 LEU 69 OK 93 93 100 100 5.1-5.3 2.1/8595=100, ~8597=76...(17) HG LEU 29 + QD1 LEU 26 OK 38 38 100 100 4.1-5.2 2.1/8075=96...(16) HB VAL 53 - QD1 LEU 26 poor 17 57 30 - 5.3-6.4 HG2 GLN 111 - QD1 LEU 69 far 0 99 0 - 6.2-6.8 HG2 GLN 111 - QD1 LEU 26 far 0 56 0 - 8.2-9.5 HG LEU 29 - QD1 LEU 69 far 0 78 0 - 8.6-9.4 HB2 GLU 75 - QD1 LEU 69 far 0 100 0 - 8.8-9.0 Violated in 0 structures by 0.00 A. Peak 9932 from aliabs.peaks (4.35, 1.18, 23.77 ppm; 4.96 A): 2 out of 7 assignments used, quality = 0.73: HA ASP 65 + QD1 LEU 26 OK 49 49 100 100 4.1-4.3 10901/2.1=88...(19) HA ILE 56 + QD1 LEU 26 OK 46 56 85 97 4.6-5.5 8400/9899=57...(17) HA ASP 65 - QD1 LEU 69 far 0 93 0 - 5.5-5.9 HA TYR 70 - QD1 LEU 69 far 0 100 0 - 5.5-5.6 HA ASN 96 - QD1 LEU 69 far 0 65 0 - 8.1-8.4 HA ILE 56 - QD1 LEU 69 far 0 99 0 - 9.1-9.7 HA TYR 70 - QD1 LEU 26 far 0 57 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 9933 from aliabs.peaks (4.22, 1.18, 23.77 ppm; 6.05 A increased from 4.84 A): 2 out of 5 assignments used, quality = 0.78: HA TRP 88 + QD1 LEU 69 OK 57 57 100 100 5.0-6.0 5.1/9880=70...(10) HA PHE 67 + QD1 LEU 26 OK 49 49 100 100 5.4-6.1 ~11233=77, 9869=74...(12) HA PHE 67 - QD1 LEU 69 far 0 93 0 - 6.7-7.0 HA PHE 43 - QD1 LEU 26 far 0 43 0 - 6.7-7.1 HA LYS 93 - QD1 LEU 69 far 0 99 0 - 7.2-7.5 Violated in 0 structures by 0.00 A. Peak 9934 from aliabs.peaks (1.67, 1.18, 23.77 ppm; 3.93 A): 3 out of 17 assignments used, quality = 0.74: 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 1.9-2.2 3.2=100 HB2 LEU 95 + QD1 LEU 69 OK 29 100 30 98 4.0-4.5 3.1/8473=43, 3.1/9074=36...(22) HB2 MET 68 - QD1 LEU 69 far 0 100 0 - 4.5-4.7 HG LEU 97 - QD1 LEU 69 far 0 93 0 - 4.5-4.8 HB VAL 71 - QD1 LEU 69 far 0 100 0 - 6.3-6.5 HB2 PRO 57 - QD1 LEU 69 far 0 96 0 - 7.0-7.4 HB2 PRO 57 - QD1 LEU 26 far 0 51 0 - 7.4-8.8 HB2 LEU 95 - QD1 LEU 26 far 0 57 0 - 7.9-8.2 HB2 MET 68 - QD1 LEU 26 far 0 58 0 - 8.7-9.1 HB2 LYS 114 - QD1 LEU 69 far 0 85 0 - 8.7-9.5 HB2 LYS 114 - QD1 LEU 26 far 0 43 0 - 9.0-9.7 HG2 ARG 89 - QD1 LEU 69 far 0 100 0 - 9.1-10.4 HD3 LYS 93 - QD1 LEU 69 far 0 100 0 - 9.1-10.3 HG LEU 26 - QD1 LEU 69 far 0 83 0 - 9.2-9.8 HB3 LEU 26 - QD1 LEU 69 far 0 76 0 - 9.3-10.5 HB VAL 71 - QD1 LEU 26 far 0 57 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 9935 from aliabs.peaks (0.33, 1.18, 23.77 ppm; 4.66 A increased from 3.93 A): 2 out of 3 assignments used, quality = 0.93: QD1 ILE 91 + QD1 LEU 69 OK 90 90 100 100 4.3-4.5 3.3/9894=92...(16) QD2 LEU 42 + QD1 LEU 26 OK 31 37 100 85 4.0-4.5 8405/9899=63...(7) QD2 LEU 42 - QD1 LEU 69 far 0 76 0 - 7.4-7.7 Violated in 0 structures by 0.00 A. Peak 9936 from aliabs.peaks (0.10, 1.18, 23.77 ppm; 5.62 A increased from 4.99 A): 1 out of 1 assignment used, quality = 0.81: QG1 VAL 73 + QD1 LEU 69 OK 81 81 100 100 5.3-5.5 2.1/8595=100, ~8597=82...(18) Violated in 0 structures by 0.00 A. Peak 9937 from aliabs.peaks (2.24, 4.35, 62.26 ppm; 4.85 A): 0 out of 0 assignments used, quality = 0.00: Peak 9938 from aliabs.peaks (0.76, 1.67, 31.76 ppm; 5.03 A increased from 4.47 A): 1 out of 6 assignments used, quality = 0.96: QD1 LEU 72 + HB VAL 71 OK 96 96 100 100 4.7-4.9 10171/2.1=95, ~8515=79...(16) QD2 LEU 108 - HB2 PRO 57 far 0 95 0 - 5.8-6.4 QG2 VAL 73 - HB VAL 71 far 0 92 0 - 6.3-6.5 QD1 LEU 108 - HB2 PRO 57 far 0 93 0 - 8.0-8.5 QD2 LEU 108 - HB VAL 71 far 0 100 0 - 8.9-9.3 QG2 VAL 73 - HB2 PRO 57 far 0 84 0 - 10.0-10.5 Violated in 0 structures by 0.00 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: HB3 MET 68 - QG2 VAL 71 far 0 97 0 - 5.0-5.4 HB3 LEU 72 - QG2 VAL 71 far 0 100 0 - 5.3-5.5 HG LEU 72 - QG2 VAL 71 far 0 60 0 - 6.6-6.7 HD3 LYS 34 - QG2 VAL 71 far 0 96 0 - 6.7-7.8 HD2 LYS 34 - QG2 VAL 71 far 0 85 0 - 7.9-8.9 HB2 ARG 124 - QG2 VAL 71 far 0 100 0 - 8.3-8.8 HD3 LYS 36 - QG2 VAL 71 far 0 98 0 - 9.3-10.9 Violated in 20 structures by 0.92 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 5.0-5.2 3.0/2103=97...(21) 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 2.9-3.0 4.4=100 Violated in 0 structures by 0.00 A. Peak 9943 from aliabs.peaks (1.92, 0.77, 26.47 ppm; 3.98 A increased from 3.54 A): 1 out of 16 assignments used, quality = 1.00: QE MET 68 + QD1 LEU 72 OK 100 100 100 100 3.7-3.8 8424/2.1=97...(11) HB ILE 101 - QD1 LEU 108 far 0 88 0 - 5.0-5.6 HB2 ARG 89 - QD1 LEU 108 far 0 90 0 - 5.6-6.4 HB3 ARG 89 - QD1 LEU 108 far 0 81 0 - 5.7-6.3 HB3 LYS 93 - QD1 LEU 72 far 0 63 0 - 5.8-6.4 HB2 MET 59 - QD1 LEU 108 far 0 97 0 - 6.2-6.9 HG13 ILE 83 - QD1 LEU 108 far 0 94 0 - 6.6-7.3 HB3 LYS 93 - QD1 LEU 108 far 0 59 0 - 6.8-7.1 HB3 LEU 69 - QD1 LEU 108 far 0 90 0 - 6.9-7.3 HB3 GLN 111 - QD1 LEU 108 far 0 77 0 - 7.4-7.8 HB2 LYS 86 - QD1 LEU 108 far 0 98 0 - 7.6-8.6 HB2 ARG 89 - QD1 LEU 72 far 0 93 0 - 7.8-9.2 HB3 LEU 69 - QD1 LEU 72 far 0 93 0 - 8.0-8.1 QE MET 68 - QD1 LEU 108 far 0 98 0 - 8.1-8.3 HB3 ARG 89 - QD1 LEU 72 far 0 85 0 - 8.3-9.2 HB2 GLN 62 - QD1 LEU 108 far 0 75 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 9944 from aliabs.peaks (2.43, 0.77, 26.47 ppm; 3.80 A): 1 out of 4 assignments used, quality = 0.67: HB ILE 91 + QD1 LEU 108 OK 67 72 100 92 2.6-2.9 3.0/10173=48...(11) HG3 MET 59 - QD1 LEU 108 far 0 59 0 - 5.2-6.8 HB ILE 91 - QD1 LEU 72 far 0 76 0 - 5.7-5.9 HG2 MET 68 - QD1 LEU 72 far 0 100 0 - 7.5-7.7 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 0 100 0 - 6.9-7.1 HG3 MET 68 - QD1 LEU 108 far 0 98 0 - 9.7-9.9 Violated in 20 structures by 2.66 A. Peak 9947 from aliabs.peaks (0.61, 0.79, 22.25 ppm; 3.18 A): 4 out of 18 assignments used, quality = 0.99: QG1 VAL 71 + QD2 LEU 72 OK 88 89 100 100 2.4-2.8 8515=76, 8425/8424=47...(18) QD1 LEU 132 + QD1 LEU 79 OK 64 71 95 95 3.2-3.5 ~8738=32, ~8738=31...(21) QD1 LEU 132 + QG1 VAL 80 OK 45 45 100 100 2.9-3.3 8755/2.1=72...(35) QD2 LEU 79 + QD1 LEU 79 OK 44 44 100 100 1.9-2.0 2.1=100 QG1 VAL 71 - QG2 THR 74 far 0 79 0 - 5.1-5.2 QD2 LEU 79 - QG1 VAL 80 far 0 26 0 - 5.3-5.6 QD1 LEU 66 - QD2 LEU 95 far 0 54 0 - 5.3-6.0 QG1 VAL 71 - QD2 LEU 95 far 0 45 0 - 5.5-5.7 QD2 LEU 79 - QG2 THR 74 far 0 59 0 - 6.0-6.4 QD1 LEU 66 - QD1 LEU 79 far 0 71 0 - 6.5-6.9 QG1 VAL 71 - QD2 LEU 126 far 0 53 0 - 7.0-8.2 QD1 LEU 66 - QG2 THR 74 far 0 90 0 - 7.6-8.0 QD1 LEU 132 - QG2 THR 74 far 0 90 0 - 7.6-7.9 QD2 LEU 79 - QD2 LEU 126 far 0 38 0 - 7.7-8.4 QD1 LEU 66 - QD2 LEU 72 far 0 98 0 - 8.0-8.2 QD1 LEU 132 - QD2 LEU 126 far 0 62 0 - 8.0-8.5 QD2 LEU 79 - QD2 LEU 95 far 0 32 0 - 9.1-9.7 QG1 VAL 71 - QD1 LEU 79 far 0 61 0 - 9.3-9.6 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 = 0.93: QG1 VAL 73 + QG2 THR 74 OK 80 84 100 96 2.7-2.8 6778/6782=39...(15) QG1 VAL 73 + QD1 LEU 79 OK 63 65 100 97 2.4-2.9 8739/2.1=36, 8715/4.0=36...(19) QG1 VAL 73 - QD2 LEU 126 far 0 57 0 - 4.7-5.8 QG1 VAL 73 - QG1 VAL 80 far 0 41 0 - 6.5-6.5 QG1 VAL 73 - QD2 LEU 72 far 0 93 0 - 6.6-6.6 QG1 VAL 73 - QD2 LEU 95 far 0 49 0 - 6.7-7.1 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 29 assignments used, quality = 1.00: QE MET 68 + QD2 LEU 72 OK 100 100 100 100 1.8-1.9 8424=100, 8425/8515=44...(16) HG13 ILE 83 + QD1 LEU 79 OK 60 70 100 85 2.3-2.8 1.8/2401=24, 2534/2.1=16...(18) QE MET 68 + QD2 LEU 95 OK 55 57 100 96 2.9-3.2 1996/8427=44...(17) HB3 LEU 69 - QD2 LEU 95 far 0 49 0 - 4.2-4.7 HB3 LEU 132 - QG1 VAL 80 far 0 35 0 - 4.5-4.7 HG13 ILE 83 - QG1 VAL 80 far 0 44 0 - 5.2-5.5 HB3 LEU 69 - QD1 LEU 79 far 0 65 0 - 6.0-6.5 HB ILE 136 - QG1 VAL 80 far 0 38 0 - 6.2-6.6 HB3 LEU 69 - QG2 THR 74 far 0 84 0 - 6.3-6.5 HB3 LEU 69 - QD2 LEU 72 far 0 93 0 - 6.4-6.6 HB3 LYS 93 - QD2 LEU 95 far 0 29 0 - 6.4-6.6 HB3 LYS 93 - QD2 LEU 72 far 0 63 0 - 6.5-7.1 HB3 LEU 132 - QD1 LEU 79 far 0 57 0 - 6.8-7.1 HB2 MET 59 - QD2 LEU 95 far 0 56 0 - 6.8-8.5 QE MET 68 - QG2 THR 74 far 0 93 0 - 7.1-7.3 HB ILE 136 - QD1 LEU 79 far 0 62 0 - 7.2-7.8 HB3 GLN 111 - QD1 LEU 79 far 0 54 0 - 7.4-7.7 HB3 GLN 111 - QD2 LEU 95 far 0 40 0 - 8.1-8.9 HB2 GLN 62 - QD2 LEU 95 far 0 38 0 - 8.7-10.0 HG13 ILE 83 - QG2 THR 74 far 0 89 0 - 8.7-9.2 HB2 ARG 89 - QD2 LEU 95 far 0 49 0 - 9.1-9.8 HB3 ARG 89 - QD2 LEU 95 far 0 43 0 - 9.1-9.9 HB2 ARG 89 - QD2 LEU 72 far 0 93 0 - 9.4-10.6 HB2 LYS 86 - QD1 LEU 79 far 0 75 0 - 9.5-10.1 QE MET 68 - QD1 LEU 79 far 0 74 0 - 9.5-9.9 HB3 ARG 89 - QD2 LEU 72 far 0 85 0 - 9.6-10.7 HB ILE 101 - QD2 LEU 95 far 0 48 0 - 9.6-9.9 QE MET 68 - QD2 LEU 126 far 0 65 0 - 9.6-10.8 HG13 ILE 83 - QD2 LEU 126 far 0 61 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 9952 from aliabs.peaks (2.43, 0.79, 22.25 ppm; 3.76 A): 2 out of 14 assignments used, quality = 0.69: HG2 MET 68 + QD2 LEU 95 OK 58 58 100 100 3.7-3.9 8428=86, 1.8/8427=82...(17) HG3 GLU 131 + QG1 VAL 80 OK 27 28 100 99 3.4-3.6 ~8751=42, 2.9/10290=41...(21) HB ILE 91 - QD2 LEU 95 far 0 32 0 - 4.1-4.9 HG2 MET 68 - QD2 LEU 72 far 0 100 0 - 4.9-5.1 HB ILE 91 - QD2 LEU 72 far 0 68 0 - 5.9-6.2 HB ILE 91 - QD1 LEU 79 far 0 44 0 - 6.6-6.8 HG3 GLN 133 - QG1 VAL 80 far 0 42 0 - 7.3-8.0 HG2 GLN 133 - QG1 VAL 80 far 0 43 0 - 8.1-8.5 HG3 GLU 131 - QD1 LEU 79 far 0 46 0 - 8.7-9.0 HB ILE 91 - QG2 THR 74 far 0 59 0 - 8.8-9.1 QE MET 46 - QD1 LEU 79 far 0 70 0 - 8.9-9.4 HG3 GLU 131 - QD2 LEU 126 far 0 39 0 - 8.9-9.2 HG3 GLN 133 - QD1 LEU 79 far 0 68 0 - 9.6-10.6 HG2 MET 68 - QG2 THR 74 far 0 94 0 - 9.8-9.9 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 = 0.66: HG3 MET 68 + QD2 LEU 72 OK 51 68 75 99 4.3-4.5 3.3/8424=83, 2.9/8430=35...(12) HG3 MET 68 + QD2 LEU 95 OK 32 32 100 100 2.9-3.3 1.8/8428=79, 8427=56...(15) 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 20 assignments used, quality = 0.90: HA2 GLY 78 + QG2 THR 74 OK 82 88 95 99 3.0-4.6 8705=62, 8607/3.2=41...(14) HA2 GLY 78 + QD2 LEU 126 OK 45 60 75 100 3.2-4.4 10256/2.1=70...(18) HD2 ARG 109 - QD1 LEU 79 far 7 50 15 - 3.2-4.4 HA2 GLY 78 - QD1 LEU 79 far 0 69 0 - 5.5-6.1 HB3 ASN 96 - QD2 LEU 95 far 0 31 0 - 5.8-6.2 HA2 GLY 78 - QG1 VAL 80 far 0 43 0 - 6.0-7.2 HB3 ASP 30 - QD2 LEU 72 far 0 85 0 - 6.1-7.2 HB3 ASP 30 - QD2 LEU 95 far 0 43 0 - 6.3-7.6 HA ALA 105 - QD1 LEU 79 far 0 64 0 - 6.7-7.2 HD2 ARG 109 - QG1 VAL 80 far 0 30 0 - 7.0-7.6 HE2 LYS 86 - QG1 VAL 80 far 0 26 0 - 7.1-8.2 HB3 TRP 88 - QD1 LEU 79 far 0 61 0 - 7.2-7.5 HA TYR 119 - QG2 THR 74 far 0 82 0 - 7.8-8.2 HE3 LYS 86 - QG1 VAL 80 far 0 25 0 - 8.3-9.4 HB3 ASN 96 - QD2 LEU 72 far 0 65 0 - 8.3-9.0 HA ALA 105 - QD2 LEU 95 far 0 48 0 - 8.5-8.9 HB3 TRP 88 - QD2 LEU 95 far 0 45 0 - 8.8-9.3 HE2 LYS 86 - QD1 LEU 79 far 0 44 0 - 8.8-9.7 HA2 GLY 78 - QD2 LEU 72 far 0 97 0 - 9.1-10.6 HE3 LYS 86 - QD1 LEU 79 far 0 42 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 9955 from aliabs.peaks (2.98, 0.79, 22.25 ppm; 4.10 A): 1 out of 26 assignments used, quality = 0.93: HA VAL 71 + QG2 THR 74 OK 93 93 100 100 3.6-3.8 8496=100, 8503/3.0=73...(9) HA VAL 71 - QD2 LEU 72 far 0 100 0 - 4.6-4.8 HB3 PHE 67 - QD2 LEU 95 far 0 35 0 - 5.6-5.8 HA VAL 82 - QD1 LEU 79 far 0 64 0 - 5.9-6.2 HB3 ASN 128 - QG1 VAL 80 far 0 34 0 - 6.2-6.4 HB2 ASP 30 - QD2 LEU 72 far 0 100 0 - 6.6-8.4 HA VAL 82 - QG1 VAL 80 far 0 40 0 - 6.7-6.8 HB3 PHE 67 - QD2 LEU 72 far 0 73 0 - 6.7-6.9 HA VAL 71 - QD2 LEU 126 far 0 65 0 - 6.8-8.3 HE2 LYS 85 - QG1 VAL 80 far 0 25 0 - 6.9-9.2 HA VAL 71 - QD2 LEU 95 far 0 57 0 - 7.0-7.2 HB2 ASP 30 - QD2 LEU 95 far 0 57 0 - 7.0-8.8 HB2 TYR 115 - QD1 LEU 79 far 0 46 0 - 7.6-8.9 HE2 LYS 85 - QD2 LEU 126 far 0 36 0 - 7.6-11.0 HE2 LYS 93 - QD2 LEU 95 far 0 32 0 - 7.6-9.6 HE2 LYS 93 - QD2 LEU 72 far 0 68 0 - 8.4-9.8 HA VAL 82 - QD2 LEU 126 far 0 55 0 - 8.4-8.9 HE2 LYS 85 - QD1 LEU 79 far 0 42 0 - 8.5-11.8 HA VAL 82 - QG2 THR 74 far 0 82 0 - 8.6-8.8 HB2 PHE 106 - QD1 LEU 79 far 0 48 0 - 8.8-9.4 HB3 PHE 67 - QG2 THR 74 far 0 64 0 - 9.1-9.3 HE2 LYS 85 - QG2 THR 74 far 0 56 0 - 9.1-12.8 HB2 TYR 115 - QD2 LEU 95 far 0 34 0 - 9.2-10.0 HA VAL 71 - QD1 LEU 79 far 0 74 0 - 9.3-9.8 HB2 TYR 115 - QG2 THR 74 far 0 61 0 - 9.5-10.2 HA VAL 82 - QD2 LEU 72 far 0 92 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 9956 from aliabs.peaks (3.19, 0.79, 22.25 ppm; 3.95 A): 0 out of 13 assignments used, quality = 0.00: HA VAL 73 - QG2 THR 74 far 0 89 0 - 4.9-5.0 HA VAL 73 - QD1 LEU 79 far 0 70 0 - 5.0-5.4 HB3 TYR 117 - QD1 LEU 79 far 0 46 0 - 5.4-5.9 HA VAL 73 - QD2 LEU 72 far 0 97 0 - 6.0-6.0 HA VAL 73 - QD2 LEU 126 far 0 61 0 - 6.6-7.8 HA VAL 73 - QD2 LEU 95 far 0 53 0 - 6.6-7.0 HB3 TYR 117 - QG2 THR 74 far 0 61 0 - 8.7-9.1 HA VAL 73 - QG1 VAL 80 far 0 44 0 - 9.1-9.3 HD2 ARG 140 - QD1 LEU 79 far 0 44 0 - 9.2-12.1 HD3 ARG 140 - QD1 LEU 79 far 0 44 0 - 9.3-12.7 HB3 TYR 117 - QG1 VAL 80 far 0 28 0 - 9.5-9.9 HD3 ARG 140 - QG1 VAL 80 far 0 26 0 - 9.8-11.9 HD2 ARG 141 - QG1 VAL 80 far 0 42 0 - 10.0-13.0 Violated in 20 structures by 0.20 A. Peak 9957 from aliabs.peaks (3.99, 0.77, 26.47 ppm; 4.18 A): 0 out of 6 assignments used, quality = 0.00: HA GLU 75 - QD1 LEU 72 far 0 95 0 - 5.5-5.6 HA LEU 69 - QD1 LEU 72 far 0 93 0 - 5.8-6.0 HA LEU 69 - QD1 LEU 108 far 0 90 0 - 5.9-6.1 HB2 SER 103 - QD1 LEU 108 far 0 83 0 - 6.8-7.5 HB3 SER 100 - QD1 LEU 108 far 0 83 0 - 8.8-10.4 HA MET 113 - QD1 LEU 108 far 0 98 0 - 9.8-10.2 Violated in 20 structures by 0.54 A. Peak 9958 from aliabs.peaks (3.98, 0.79, 22.25 ppm; 3.58 A): 4 out of 25 assignments used, quality = 0.91: HA3 GLY 94 + QD2 LEU 72 OK 67 68 100 99 2.0-2.6 1.8/9053=74, 9258/2.1=62...(13) HB3 SER 127 + QG1 VAL 80 OK 42 42 100 100 3.2-3.6 9991/2.1=68, ~8747=44...(16) HA LEU 69 + QD2 LEU 95 OK 35 35 100 99 2.4-2.9 2.9/8466=61, 9066/2.1=55...(24) HA3 GLY 94 + QD2 LEU 95 OK 29 32 100 89 2.9-3.1 3.5/7119=52, 3.0/9049=22...(14) HA MET 113 - QD1 LEU 79 far 0 65 0 - 4.1-4.5 HA LEU 69 - QD2 LEU 72 far 0 73 0 - 4.2-4.5 HA GLU 75 - QD2 LEU 126 far 0 66 0 - 4.7-5.5 HA GLU 75 - QG2 THR 74 far 0 93 0 - 5.4-5.4 HB3 SER 138 - QG1 VAL 80 far 0 41 0 - 6.3-6.8 HA GLU 75 - QD2 LEU 72 far 0 100 0 - 6.6-6.8 HA PHE 106 - QD1 LEU 79 far 0 38 0 - 6.7-7.2 HA LEU 69 - QG2 THR 74 far 0 64 0 - 6.7-6.8 HA LEU 69 - QD1 LEU 79 far 0 48 0 - 6.7-7.1 HB3 SER 127 - QD2 LEU 126 far 0 59 0 - 6.9-7.1 HB3 SER 127 - QD1 LEU 79 far 0 68 0 - 7.2-7.7 HB2 SER 138 - QG1 VAL 80 far 0 42 0 - 7.3-7.8 HA LYS 114 - QD1 LEU 79 far 0 62 0 - 7.6-8.0 HB3 SER 127 - QG2 THR 74 far 0 86 0 - 8.3-8.8 HA MET 113 - QG2 THR 74 far 0 84 0 - 8.6-8.9 HA GLU 122 - QG2 THR 74 far 0 54 0 - 8.9-9.3 HA MET 113 - QG1 VAL 80 far 0 41 0 - 8.9-9.4 HA GLU 122 - QD2 LEU 126 far 0 34 0 - 9.1-9.6 HA3 GLY 94 - QG2 THR 74 far 0 59 0 - 9.7-10.5 HA GLU 75 - QD2 LEU 95 far 0 57 0 - 9.9-10.2 HB3 SER 138 - QD1 LEU 79 far 0 65 0 - 9.9-10.4 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 2.1-2.5 2.5/9916=62...(21) HE3 TRP 88 - QD1 LEU 72 far 0 71 0 - 7.0-7.4 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 3.5-3.9 2.5/9914=86, ~10226=53...(21) HZ3 TRP 88 - QD1 LEU 72 far 0 90 0 - 7.0-7.6 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 4.5-4.6 3.0/2179=95...(19) H LEU 72 - QD2 LEU 108 far 0 78 0 - 7.5-7.9 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 10 assignments used, quality = 0.53: QD TYR 112 + QD1 LEU 79 OK 53 53 100 99 2.0-2.5 4.9/9316=39, 4.5/9298=39...(21) QD TYR 112 - QD2 LEU 95 far 0 38 0 - 5.6-6.1 QD TYR 112 - QG2 THR 74 far 0 68 0 - 5.7-5.9 QD PHE 38 - QG2 THR 74 far 0 83 0 - 6.1-6.9 QD TYR 112 - QD2 LEU 72 far 0 59 0 - 7.5-7.8 QD TYR 112 - QG1 VAL 80 far 0 36 0 - 8.1-8.3 QD PHE 38 - QD2 LEU 95 far 0 48 0 - 8.2-8.6 QD TYR 112 - QD2 LEU 126 far 0 53 0 - 8.4-9.6 QD PHE 38 - QD2 LEU 72 far 0 73 0 - 8.6-8.9 QD PHE 38 - QD2 LEU 126 far 0 66 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 9968 from aliabs.peaks (0.79, 3.98, 59.14 ppm; 5.32 A increased from 4.48 A): 3 out of 8 assignments used, quality = 1.00: QG2 THR 74 + HA GLU 75 OK 99 99 100 100 5.4-5.4 6793/6794=90, ~6792=61...(6) QD1 LEU 72 + HA GLU 75 OK 69 73 95 99 5.5-5.6 8633/2225=68...(8) QD2 LEU 126 + HA GLU 75 OK 67 95 100 71 4.7-5.5 8672/8683=71 QD2 LEU 72 - HA GLU 75 far 0 100 0 - 6.6-6.8 QD1 LEU 79 - HA LYS 114 far 0 36 0 - 7.6-8.0 QG2 VAL 73 - HA GLU 75 far 0 81 0 - 7.7-7.7 QD1 ILE 136 - HA LYS 114 far 0 27 0 - 8.6-9.0 QD2 LEU 95 - HA GLU 75 far 0 100 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 9969 from aliabs.peaks (0.78, 2.29, 36.56 ppm; 3.97 A): 5 out of 35 assignments used, quality = 1.00: QD1 LEU 72 + HG3 GLU 75 OK 98 98 100 100 1.9-2.0 8633/1.8=73...(18) QD2 LEU 72 + HG3 GLU 75 OK 96 96 100 100 3.6-3.9 2.1/8642=63...(17) QG2 THR 74 + HG3 GLU 120 OK 42 67 100 62 2.8-4.2 8618/3.8=31, 9438/4.9=17...(8) QG2 THR 74 + HG2 GLU 120 OK 38 63 100 60 2.3-4.1 8618/3.8=31, 9438/4.9=17...(7) QG1 VAL 80 + HG2 GLU 131 OK 36 36 100 100 1.9-2.0 ~8750=50, ~8750=46...(21) QD1 LEU 72 - HG2 GLU 90 far 2 36 5 - 2.6-6.1 QD2 LEU 126 - HG3 GLU 120 far 0 51 0 - 4.5-5.8 QD2 LEU 72 - HG2 GLU 90 far 0 34 0 - 4.8-8.2 QD2 LEU 126 - HG2 GLU 120 far 0 48 0 - 4.9-6.3 QD1 LEU 79 - HG2 GLU 120 far 0 65 0 - 5.2-6.8 QG2 VAL 73 - HG2 GLU 120 far 0 84 0 - 5.6-6.6 QD1 ILE 136 - HG2 GLU 131 far 0 68 0 - 5.8-5.8 QD2 LEU 95 - HG2 GLU 90 far 0 29 0 - 6.0-9.1 QG2 VAL 73 - HG2 GLU 90 far 0 38 0 - 6.1-8.4 QG2 VAL 73 - HG3 GLU 75 far 0 99 0 - 6.4-6.5 QG2 THR 74 - HG3 GLU 75 far 0 81 0 - 6.6-6.8 QD1 LEU 108 - HG2 GLU 90 far 0 33 0 - 6.7-8.4 QD1 LEU 79 - HG3 GLU 120 far 0 69 0 - 6.7-7.3 QG2 VAL 73 - HG3 GLU 120 far 0 89 0 - 7.0-7.6 QD2 LEU 95 - HG3 GLU 75 far 0 87 0 - 7.1-7.4 QG1 VAL 80 - HG2 GLU 120 far 0 48 0 - 7.5-9.4 QD2 LEU 126 - HG3 GLU 75 far 0 63 0 - 7.6-8.6 QD2 LEU 108 - HG2 GLU 90 far 0 27 0 - 7.6-9.8 QD1 LEU 79 - HG2 GLU 131 far 0 50 0 - 7.9-8.2 QG1 VAL 80 - HG3 GLU 120 far 0 51 0 - 8.0-9.3 QD1 ILE 136 - HG2 GLU 120 far 0 86 0 - 8.5-10.6 QD2 LEU 126 - HG2 GLU 131 far 0 36 0 - 8.9-9.2 QD1 ILE 136 - HG3 GLU 120 far 0 90 0 - 9.4-10.6 QD2 LEU 72 - HG2 GLU 120 far 0 79 0 - 9.5-11.0 QD1 LEU 79 - HG2 GLU 90 far 0 27 0 - 9.6-11.0 QG2 THR 74 - HG2 GLU 90 far 0 26 0 - 9.7-12.1 QD2 LEU 108 - HG3 GLU 75 far 0 83 0 - 9.7-10.3 QD1 LEU 108 - HG3 GLU 75 far 0 93 0 - 9.8-10.0 QD1 LEU 79 - HG3 GLU 75 far 0 83 0 - 9.8-10.2 QD1 LEU 72 - HG2 GLU 120 far 0 82 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 9970 from aliabs.peaks (1.53, 2.29, 36.56 ppm; 3.93 A): 1 out of 17 assignments used, quality = 0.92: HD2 LYS 76 + HG3 GLU 75 OK 92 93 100 99 3.3-4.1 2295/6810=34...(20) HB3 LEU 79 - HG2 GLU 120 far 7 67 10 - 3.5-6.1 QB ALA 135 - HG2 GLU 131 far 3 65 5 - 4.2-4.5 HG3 LYS 76 - HG2 GLU 90 far 0 38 0 - 4.3-5.6 HD2 LYS 76 - HG2 GLU 90 far 0 33 0 - 4.7-6.9 HB3 LEU 79 - HG3 GLU 120 far 0 71 0 - 4.9-6.1 HG3 LYS 76 - HG3 GLU 75 far 0 100 0 - 5.0-5.4 HB2 LYS 123 - HG3 GLU 120 far 0 77 0 - 5.5-6.7 HB2 LYS 123 - HG2 GLU 120 far 0 73 0 - 5.5-7.9 HB3 LEU 79 - HG2 GLU 131 far 0 52 0 - 6.9-7.1 HB2 GLU 122 - HG3 GLU 120 far 0 90 0 - 7.0-8.6 HG3 LYS 85 - HG2 GLU 90 far 0 39 0 - 7.5-9.5 HB2 GLU 122 - HG2 GLU 120 far 0 86 0 - 7.8-9.6 HG2 LYS 93 - HG2 GLU 90 far 0 35 0 - 8.0-9.2 QB ALA 135 - HG3 GLU 142 far 0 72 0 - 8.4-11.6 QB ALA 135 - HG2 GLU 120 far 0 83 0 - 8.9-10.9 QB ALA 135 - HG3 GLU 120 far 0 87 0 - 9.7-10.9 Violated in 2 structures by 0.01 A. Peak 9971 from aliabs.peaks (0.24, 2.29, 36.56 ppm; 6.62 A increased from 5.30 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 71 + HG3 GLU 75 OK 100 100 100 100 6.4-6.6 2.1/8512=98, ~8631=84...(9) QG2 VAL 71 - HG2 GLU 120 far 0 86 0 - 7.4-9.5 QG2 VAL 71 - HG3 GLU 120 far 0 90 0 - 8.4-9.9 QG2 VAL 71 - HG2 GLU 90 far 0 39 0 - 9.3-12.5 Violated in 1 structures by 0.00 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 - 7.3-7.5 Violated in 20 structures by 2.04 A. Peak 9973 from aliabs.peaks (2.30, 4.37, 44.28 ppm; 4.85 A): 1 out of 5 assignments used, quality = 1.00: HG3 GLU 81 + HA3 GLY 77 OK 100 100 100 100 3.6-3.8 8773=100, 1.8/8768=96...(16) HG3 GLU 75 - HA3 GLY 77 far 0 99 0 - 8.6-8.7 HG2 GLU 120 - HA3 GLY 77 far 0 95 0 - 8.6-9.4 HG3 GLU 120 - HA3 GLY 77 far 0 99 0 - 8.9-9.7 HG2 GLU 131 - HA3 GLY 77 far 0 78 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 9975 from aliabs.peaks (6.44, 0.80, 22.65 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.98: HH2 TRP 88 + QD1 LEU 79 OK 98 99 100 99 2.0-2.5 2.5/8720=70, 2.4/9935=47...(18) HH2 TRP 88 - QD2 LEU 95 far 0 96 0 - 7.1-8.0 HH2 TRP 88 - QG2 THR 74 far 0 85 0 - 7.2-7.6 HH2 TRP 88 - QD2 LEU 72 far 0 73 0 - 8.7-9.3 Violated in 0 structures by 0.00 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 0 100 0 - 6.0-6.4 QE TYR 117 - QG2 THR 74 far 0 87 0 - 8.7-9.4 Violated in 20 structures by 2.02 A. Peak 9977 from aliabs.peaks (6.85, 0.80, 22.65 ppm; 3.39 A): 1 out of 6 assignments used, quality = 0.91: HZ2 TRP 88 + QD1 LEU 79 OK 91 93 100 98 1.9-2.2 2.5/8721=61, 8718/2.1=41...(17) QD PHE 67 - QD2 LEU 72 far 0 65 0 - 5.2-5.8 QD PHE 67 - QD2 LEU 95 far 0 89 0 - 5.3-5.7 QD PHE 67 - QG2 THR 74 far 0 77 0 - 7.4-7.7 HZ2 TRP 88 - QG2 THR 74 far 0 77 0 - 8.6-9.1 HZ2 TRP 88 - QD2 LEU 95 far 0 89 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 9978 from aliabs.peaks (6.94, 0.80, 22.65 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.97: QD TYR 112 + QD1 LEU 79 OK 97 97 100 100 2.0-2.5 8717/2.1=68...(22) QD TYR 112 - QD2 LEU 95 far 0 94 0 - 5.6-6.1 QD TYR 112 - QG2 THR 74 far 0 82 0 - 5.7-5.9 QD TYR 112 - QD2 LEU 72 far 0 70 0 - 7.5-7.8 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 8 assignments used, quality = 0.58: H MET 68 + QD2 LEU 95 OK 58 59 100 99 3.7-3.8 4.3/8466=52, 8443=49...(16) QD TYR 117 - QD1 LEU 79 far 0 96 0 - 5.1-5.6 H MET 68 - QD2 LEU 72 far 0 40 0 - 5.2-5.4 QD TYR 117 - QG2 THR 74 far 0 80 0 - 7.5-8.2 QD PHE 106 - QD1 LEU 79 far 0 100 0 - 7.7-8.2 H MET 68 - QG2 THR 74 far 0 49 0 - 8.5-8.6 QE PHE 45 - QG2 THR 74 far 0 77 0 - 8.9-9.4 HZ PHE 106 - QD1 LEU 79 far 0 100 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 9980 from aliabs.peaks (7.31, 0.80, 22.65 ppm; 5.75 A increased from 5.11 A): 2 out of 10 assignments used, quality = 1.00: H PHE 67 + QD2 LEU 95 OK 98 98 100 100 5.5-5.8 6659/8443=95...(14) H GLU 81 + QD1 LEU 79 OK 77 78 100 98 5.4-5.7 ~6860=62, 8778/3.1=49...(9) H GLU 81 - QG2 THR 74 far 0 62 0 - 7.1-7.3 QD TYR 115 - QD1 LEU 79 far 0 100 0 - 7.4-7.6 H ASP 30 - QD2 LEU 95 far 0 98 0 - 7.5-8.4 H PHE 67 - QD2 LEU 72 far 0 75 0 - 7.5-7.8 H ASP 30 - QD2 LEU 72 far 0 75 0 - 8.1-9.3 QE PHE 106 - QD1 LEU 79 far 0 76 0 - 8.2-8.8 H PHE 67 - QG2 THR 74 far 0 87 0 - 8.9-9.1 QD TYR 115 - QD2 LEU 95 far 0 98 0 - 9.0-9.9 Violated in 0 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 3.6-4.0 2.2/8716=76...(8) Violated in 0 structures by 0.00 A. Peak 9982 from aliabs.peaks (-1.12, 0.80, 22.65 ppm; 4.05 A): 1 out of 4 assignments used, quality = 0.98: QG1 VAL 82 + QD1 LEU 79 OK 98 99 100 99 3.8-4.1 8828/8720=51...(14) QG1 VAL 82 - QD2 LEU 95 far 0 96 0 - 6.9-7.3 QG1 VAL 82 - QG2 THR 74 far 0 84 0 - 7.2-7.3 QG1 VAL 82 - QD2 LEU 72 far 0 72 0 - 7.2-7.6 Violated in 1 structures by 0.00 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 2.4-2.5 8755/2426=86...(32) Violated in 0 structures by 0.00 A. Peak 9984 from aliabs.peaks (0.69, 0.91, 24.85 ppm; 3.45 A increased from 3.25 A): 1 out of 3 assignments used, quality = 0.99: QD1 ILE 83 + QG2 VAL 80 OK 99 100 100 99 3.0-3.3 10004/8755=68...(20) QD2 LEU 87 - QG2 VAL 80 far 0 63 0 - 7.6-9.6 HB3 LEU 116 - QG2 VAL 80 far 0 96 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 9986 from aliabs.peaks (1.36, 0.91, 24.85 ppm; 3.84 A increased from 3.62 A): 1 out of 3 assignments used, quality = 0.97: HG LEU 132 + QG2 VAL 80 OK 97 97 100 100 3.7-3.8 2.1/8755=91, 2.1/9596=80...(23) HB VAL 82 - QG2 VAL 80 far 0 71 0 - 6.3-6.5 HB2 ARG 109 - QG2 VAL 80 far 0 76 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 9987 from aliabs.peaks (1.95, 0.91, 24.85 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.96: HB3 LEU 132 + QG2 VAL 80 OK 96 96 100 100 3.2-3.4 1.8/8754=79, 3.2/8755=67...(31) HG13 ILE 83 - QG2 VAL 80 far 0 81 0 - 5.1-5.5 HB ILE 136 - QG2 VAL 80 far 0 92 0 - 6.7-6.8 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 6 assignments used, quality = 1.00: HB3 SER 127 + HB VAL 80 OK 96 96 100 100 2.8-3.1 9521/2.1=76...(10) HA LEU 69 + HB3 MET 68 OK 90 90 100 100 4.3-4.4 2.9/6686=69, ~6685=47...(17) HA GLU 81 + HB VAL 80 OK 80 81 100 99 4.0-4.1 2.9/6873=75, 9970/2.1=56...(9) HB2 SER 138 - HB2 ARG 141 far 0 92 0 - 6.3-7.4 HB3 SER 138 - HB2 ARG 141 far 0 93 0 - 6.5-7.7 HB3 SER 138 - HB VAL 80 far 0 97 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 9989 from aliabs.peaks (2.30, 0.81, 21.79 ppm; 3.31 A): 2 out of 19 assignments used, quality = 0.85: HG2 GLU 131 + QG1 VAL 80 OK 80 81 100 100 1.9-2.0 2.9/8759=46, ~8750=34...(23) HG2 GLU 120 + QG2 THR 74 OK 23 57 90 44 2.3-4.1 4.9/9438=14, 3.8/8618=11...(7) HG3 GLU 120 - QG2 THR 74 poor 10 62 35 48 2.8-4.2 4.9/9438=14...(9) HG3 GLU 75 - QD2 LEU 72 far 5 47 10 - 3.6-3.9 HG3 GLU 120 - QD2 LEU 126 far 0 95 0 - 4.5-5.8 HG2 GLU 90 - QD2 LEU 72 far 0 31 0 - 4.8-8.2 HG2 GLU 120 - QD2 LEU 126 far 0 89 0 - 4.9-6.3 HG3 GLU 81 - QG1 VAL 80 far 0 100 0 - 5.2-5.4 HG3 GLU 81 - QD2 LEU 126 far 0 96 0 - 6.6-7.2 HG3 GLU 75 - QG2 THR 74 far 0 62 0 - 6.6-6.8 HG2 GLU 120 - QG1 VAL 80 far 0 96 0 - 7.5-9.4 HG3 GLU 75 - QD2 LEU 126 far 0 95 0 - 7.6-8.6 HG3 GLU 120 - QG1 VAL 80 far 0 99 0 - 8.0-9.3 HB3 MET 113 - QG1 VAL 80 far 0 73 0 - 8.1-8.8 HG2 GLU 131 - QD2 LEU 126 far 0 74 0 - 8.9-9.2 HG3 GLU 81 - QG2 THR 74 far 0 64 0 - 9.1-9.2 HG2 GLU 120 - QD2 LEU 72 far 0 42 0 - 9.5-11.0 HG2 GLU 90 - QG2 THR 74 far 0 43 0 - 9.7-12.1 HB3 MET 113 - QG2 THR 74 far 0 40 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 9990 from aliabs.peaks (2.45, 0.81, 21.79 ppm; 4.17 A): 2 out of 6 assignments used, quality = 1.00: HG3 GLU 131 + QG1 VAL 80 OK 100 100 100 100 3.4-3.6 8750/2.1=79, 2.9/8759=70...(23) HB3 GLU 131 + QG1 VAL 80 OK 85 85 100 100 4.2-4.4 1.8/8759=88, 9557=62...(25) HG2 MET 68 - QD2 LEU 72 far 0 33 0 - 4.9-5.1 HB2 ASP 65 - QD2 LEU 72 far 0 25 0 - 5.7-7.2 HG3 GLU 131 - QD2 LEU 126 far 0 95 0 - 8.9-9.2 HG2 MET 68 - QG2 THR 74 far 0 45 0 - 9.8-9.9 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 5 assignments used, quality = 0.94: HB3 SER 127 + QG2 VAL 80 OK 94 95 100 100 1.9-2.0 1.8/8747=73, 9521=68...(16) HA MET 113 - QG2 VAL 80 far 0 92 0 - 6.9-7.3 HB3 SER 138 - QG2 VAL 80 far 0 92 0 - 8.3-8.7 HB2 SER 138 - QG2 VAL 80 far 0 93 0 - 9.3-9.8 HA GLU 122 - QG2 VAL 80 far 0 60 0 - 9.7-10.5 Violated in 0 structures by 0.00 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 4.4-4.6 9591/9596=82...(11) HA ARG 124 - QG2 VAL 80 far 0 100 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 9993 from aliabs.peaks (4.64, 0.81, 21.79 ppm; 3.66 A): 0 out of 5 assignments used, quality = 0.00: HA ARG 124 - QD2 LEU 126 far 0 93 0 - 4.5-4.9 HA ARG 124 - QG2 THR 74 far 0 60 0 - 5.0-5.8 HA PRO 129 - QG1 VAL 80 far 0 99 0 - 6.3-6.4 HA ASN 139 - QG1 VAL 80 far 0 97 0 - 9.1-9.7 HA LEU 87 - QD2 LEU 72 far 0 48 0 - 9.4-10.5 Violated in 20 structures by 0.67 A. Peak 9994 from aliabs.peaks (3.51, 1.74, 29.11 ppm; 4.43 A): 2 out of 2 assignments used, quality = 1.00: HA2 GLY 77 + HB2 GLU 81 OK 97 97 100 100 3.9-4.2 8769/3.0=67, ~8768=49...(24) HA2 GLY 77 + HB3 GLU 81 OK 82 82 100 100 4.2-4.6 8769/3.0=67, ~8768=49...(23) Violated in 0 structures by 0.00 A. Peak 9995 from aliabs.peaks (0.81, 2.15, 35.27 ppm; 6.10 A): 2 out of 4 assignments used, quality = 0.93: QD2 LEU 126 + HG2 GLU 81 OK 91 100 100 91 5.7-6.2 8672/8678=66...(6) QG1 VAL 80 + HG2 GLU 81 OK 25 100 25 100 6.2-6.5 9970/2435=93...(6) QG2 THR 74 - HG2 GLU 81 far 0 98 0 - 8.2-8.5 QD1 LEU 79 - HG2 GLU 81 far 0 97 0 - 8.4-8.6 Violated in 0 structures by 0.00 A. Peak 9996 from aliabs.peaks (0.79, 2.29, 35.27 ppm; 5.73 A): 1 out of 6 assignments used, quality = 0.90: QG1 VAL 80 + HG3 GLU 81 OK 90 92 100 98 5.2-5.4 4.2/2462=78...(7) QD2 LEU 126 - HG3 GLU 81 far 0 92 0 - 6.6-7.2 QD1 LEU 79 - HG3 GLU 81 far 0 99 0 - 8.3-8.5 QG2 VAL 73 - HG3 GLU 81 far 0 85 0 - 8.6-8.8 QG2 THR 74 - HG3 GLU 81 far 0 99 0 - 9.1-9.2 QD1 ILE 136 - HG3 GLU 81 far 0 90 0 - 9.6-9.8 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 3.5-3.7 6874/2.9=84, 9953=56...(16) QD1 LEU 79 - HA GLU 81 far 0 100 0 - 7.0-7.2 QD2 LEU 126 - HA GLU 81 far 0 100 0 - 7.1-7.5 QD1 ILE 136 - HA GLU 81 far 0 63 0 - 7.8-8.0 QG2 THR 74 - HA GLU 81 far 0 100 0 - 9.0-9.1 HG LEU 42 - HA GLU 37 far 0 66 0 - 9.7-10.3 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 3.0-3.4 2.5/9984=86...(12) 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 3.5-4.9 10260/2.9=83...(31) H GLU 81 + QG2 VAL 82 OK 65 65 100 100 4.5-4.7 3.4/6896=95...(18) QE PHE 106 - HG2 LYS 114 far 0 73 0 - 8.3-10.7 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 3.8-4.9 9358=91, 9353/2.9=78...(26) Violated in 0 structures by 0.00 A. Peak 10001 from aliabs.peaks (8.01, 0.44, 24.59 ppm; 4.74 A increased from 4.46 A): 1 out of 1 assignment used, quality = 1.00: H VAL 73 + QG2 VAL 82 OK 100 100 100 100 4.2-4.5 3.0/8804=89...(16) 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 4.7-4.9 3.6/8804=92, 4.4/8585=86...(10) 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 3.4-3.6 8561/8585=82, 8702=62...(10) H LEU 116 - HG2 LYS 114 far 0 75 0 - 6.1-7.4 H LEU 116 - QG2 VAL 82 far 0 89 0 - 9.9-10.5 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 3.5-4.1 2.5/9975=100...(13) 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 3.8-4.2 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 3.2-3.4 8715/8797=68, 8714=66...(11) HA VAL 80 - QG2 VAL 82 far 0 100 0 - 5.9-6.1 HD2 ARG 109 - HG2 LYS 114 far 0 67 0 - 6.8-9.5 HA ALA 105 - QG2 VAL 82 far 0 60 0 - 7.2-7.5 HB2 TYR 70 - QG2 VAL 82 far 0 93 0 - 7.9-8.8 HD2 ARG 109 - QG2 VAL 82 far 0 81 0 - 8.1-9.3 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 2 assignments used, quality = 0.97: HB ILE 91 + QG1 VAL 82 OK 97 97 100 100 3.8-4.4 3.2/11029=96...(19) HG3 MET 59 - QG1 VAL 82 far 0 99 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 10008 from aliabs.peaks (2.27, 0.44, 24.59 ppm; 5.28 A increased from 4.69 A): 3 out of 10 assignments used, quality = 0.98: HG3 GLU 90 + QG2 VAL 82 OK 82 93 90 97 4.4-6.0 10972/8800=52...(11) HG3 GLU 81 + QG2 VAL 82 OK 78 78 100 100 5.0-5.6 3.0/11010=92...(21) HB3 MET 113 + HG2 LYS 114 OK 58 91 80 80 4.8-7.2 7399/7406=70...(3) HG2 GLU 90 - QG2 VAL 82 far 10 100 10 - 5.3-6.7 HG2 MET 113 - HG2 LYS 114 far 7 69 10 - 4.8-7.3 HG3 GLU 75 - QG2 VAL 82 far 0 87 0 - 6.0-6.2 HG2 GLU 120 - QG2 VAL 82 far 0 96 0 - 6.6-7.6 HG3 GLU 120 - QG2 VAL 82 far 0 87 0 - 7.8-8.5 HB3 MET 113 - QG2 VAL 82 far 0 100 0 - 8.7-9.2 HG2 GLU 131 - QG2 VAL 82 far 0 100 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 10009 from aliabs.peaks (0.12, 2.99, 66.39 ppm; 5.67 A increased from 5.34 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 73 + HA VAL 82 OK 100 100 100 100 5.2-5.4 8585/2492=100...(28) QG1 VAL 73 - HA VAL 71 far 0 57 0 - 6.2-6.3 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 6 assignments used, quality = 0.85: QG2 ILE 91 + QG2 VAL 82 OK 85 85 100 100 3.7-4.1 3.3/8813=69, 8811/2.1=65...(28) QG2 VAL 80 - QG2 VAL 82 far 0 81 0 - 6.2-6.3 HB2 LEU 108 - QG2 VAL 82 far 0 100 0 - 6.3-6.7 QG1 VAL 53 - HG2 LYS 114 far 0 85 0 - 8.3-9.3 HB2 LEU 108 - HG2 LYS 114 far 0 90 0 - 9.0-11.7 HB2 LEU 64 - HG2 LYS 114 far 0 87 0 - 9.6-12.4 Violated in 3 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 3.3-3.5 8824=99, 6907/2.9=86...(19) 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 4.6-5.0 9988/2515=84...(20) Violated in 0 structures by 0.00 A. Peak 10013 from aliabs.peaks (1.38, 3.67, 64.81 ppm; 4.52 A): 1 out of 4 assignments used, quality = 0.93: HB VAL 82 + HA ILE 83 OK 93 93 100 100 4.2-4.4 2.1/9988=81, 6906/2.9=75...(18) HB2 ARG 109 - HA ILE 83 far 5 96 5 - 4.6-6.6 HG2 LYS 86 - HA ILE 83 far 0 95 0 - 5.9-6.7 HG LEU 132 - HA ILE 83 far 0 100 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 10014 from aliabs.peaks (1.52, 3.67, 64.81 ppm; 4.55 A increased from 4.28 A): 1 out of 3 assignments used, quality = 0.85: QB ALA 135 + HA ILE 83 OK 85 85 100 100 4.2-4.4 10017/2515=81...(15) HG3 LYS 85 - HA ILE 83 far 0 97 0 - 6.1-6.8 HG3 LYS 76 - HA ILE 83 far 0 93 0 - 8.6-8.9 Violated in 0 structures by 0.00 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 2.0-2.3 10017/2.1=94, 9643=85...(19) HB3 LEU 79 - HB ILE 83 far 0 65 0 - 6.2-6.6 HG3 LYS 85 - HB ILE 83 far 0 99 0 - 6.8-7.1 HG3 LYS 76 - HB ILE 83 far 0 97 0 - 9.9-10.2 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 99 100 100 1.9-2.2 10444=82, 9643/2.1=43...(21) HB3 LEU 79 - QG2 ILE 83 far 0 89 0 - 6.7-6.9 HG3 LYS 85 - QG2 ILE 83 far 0 100 0 - 6.9-7.3 HG3 LYS 76 - QG2 ILE 83 far 0 100 0 - 9.5-9.8 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 3.6-3.8 2.1/10004=93...(17) QG2 VAL 82 - QD1 ILE 83 far 0 65 0 - 5.1-5.4 Violated in 0 structures by 0.00 A. Peak 10019 from aliabs.peaks (0.10, 0.68, 15.18 ppm; 5.72 A): 1 out of 1 assignment used, quality = 0.84: QG1 VAL 73 + QD1 ILE 83 OK 84 85 100 99 4.8-5.0 9597/10004=71...(10) Violated in 0 structures by 0.00 A. Peak 10020 from aliabs.peaks (-1.12, 0.68, 15.18 ppm; 5.10 A increased from 4.53 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + QD1 ILE 83 OK 100 100 100 100 4.5-4.9 6907/6914=83...(17) Violated in 0 structures by 0.00 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 2.0-2.6 1.8/10003=82...(19) QD2 LEU 69 - QD1 ILE 83 far 0 73 0 - 6.9-7.5 QD1 LEU 116 - QD1 ILE 83 far 0 97 0 - 7.6-8.1 Violated in 0 structures by 0.00 A. Peak 10022 from aliabs.peaks (1.55, 0.68, 15.18 ppm; 3.07 A): 2 out of 8 assignments used, quality = 1.00: QB ALA 135 + QD1 ILE 83 OK 98 98 100 100 2.7-2.9 10317=94, 9998/2541=58...(22) HG2 ARG 109 + QD1 ILE 83 OK 84 92 95 97 1.9-3.9 9861/2.1=37...(24) HB3 LEU 79 - QD1 ILE 83 far 0 100 0 - 3.6-3.9 HG3 LYS 85 - QD1 ILE 83 far 0 87 0 - 7.3-7.8 HB2 LEU 126 - QD1 ILE 83 far 0 81 0 - 8.2-9.3 HG3 LYS 76 - QD1 ILE 83 far 0 93 0 - 8.9-9.2 HD2 LYS 85 - QD1 ILE 83 far 0 85 0 - 9.0-10.0 HD3 LYS 85 - QD1 ILE 83 far 0 65 0 - 9.0-10.1 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 3 assignments used, quality = 0.99: HG13 ILE 136 + QD1 ILE 83 OK 99 100 100 99 3.0-3.5 1.8/10021=66...(15) HG2 ARG 140 - QD1 ILE 83 far 0 99 0 - 6.9-8.5 HB2 LYS 114 - QD1 ILE 83 far 0 96 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 10024 from aliabs.peaks (0.57, 0.68, 15.18 ppm; 3.08 A): 0 out of 0 assignments used, quality = 0.00: Peak 10025 from aliabs.peaks (1.38, 0.68, 15.18 ppm; 3.87 A increased from 3.64 A): 1 out of 5 assignments used, quality = 0.99: HG LEU 132 + QD1 ILE 83 OK 99 99 100 100 3.6-3.8 2.1/10004=93...(14) HB2 ARG 109 - QD1 ILE 83 far 10 100 10 - 3.6-4.6 HB VAL 82 - QD1 ILE 83 far 0 99 0 - 4.2-4.6 HG2 LYS 86 - QD1 ILE 83 far 0 99 0 - 8.5-9.2 HG LEU 116 - QD1 ILE 83 far 0 85 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 10026 from aliabs.peaks (2.81, 0.86, 16.44 ppm; 3.46 A): 1 out of 3 assignments used, quality = 0.77: HB2 ASN 139 + QG2 ILE 83 OK 77 85 100 90 3.2-3.5 3.5/2514=46, 9729=44...(7) HB3 ASN 139 - QG2 ILE 83 far 0 100 0 - 4.0-4.4 HB3 ASN 84 - QG2 ILE 83 far 0 90 0 - 5.3-5.8 Violated in 2 structures by 0.00 A. Peak 10027 from aliabs.peaks (3.13, 0.86, 16.44 ppm; 4.24 A increased from 3.57 A): 2 out of 5 assignments used, quality = 1.00: HA VAL 80 + QG2 ILE 83 OK 100 100 100 100 4.0-4.2 8742/2541=81...(16) HD2 ARG 109 + QG2 ILE 83 OK 77 87 90 99 3.8-5.0 ~10009=41, ~9274=41...(15) HA LEU 79 - QG2 ILE 83 far 0 98 0 - 6.3-6.4 HA ALA 105 - QG2 ILE 83 far 0 68 0 - 6.5-7.6 HB3 PHE 106 - QG2 ILE 83 far 0 99 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 10028 from aliabs.peaks (2.77, 0.68, 15.18 ppm; 4.81 A): 1 out of 6 assignments used, quality = 0.54: HG3 MET 113 + QD1 ILE 83 OK 54 65 100 82 3.9-4.9 3.3/11045=64...(4) HB3 ASN 139 - QD1 ILE 83 far 0 63 0 - 6.6-7.3 HB3 ASN 84 - QD1 ILE 83 far 0 89 0 - 7.0-7.2 HB3 ASP 137 - QD1 ILE 83 far 0 89 0 - 7.9-8.3 HG3 GLN 111 - QD1 ILE 83 far 0 98 0 - 9.0-9.8 HE2 LYS 114 - QD1 ILE 83 far 0 96 0 - 9.8-11.9 Violated in 1 structures by 0.00 A. Peak 10029 from aliabs.peaks (3.12, 0.68, 15.18 ppm; 3.27 A): 2 out of 6 assignments used, quality = 1.00: HA VAL 80 + QD1 ILE 83 OK 96 97 100 100 1.9-2.2 8742=79, 2426/9984=45...(19) HD2 ARG 109 + QD1 ILE 83 OK 96 99 100 97 2.5-3.2 1.8/10009=49...(21) HA LEU 79 - QD1 ILE 83 far 0 85 0 - 3.7-4.1 HA ALA 105 - QD1 ILE 83 far 0 90 0 - 7.2-8.3 HB3 PHE 106 - QD1 ILE 83 far 0 100 0 - 8.6-9.5 HB2 TYR 70 - QD1 ILE 83 far 0 65 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 10030 from aliabs.peaks (3.33, 0.68, 15.18 ppm; 4.12 A increased from 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=99, 10238/2.1=54...(20) HB2 TRP 88 - QD1 ILE 83 far 0 90 0 - 7.6-8.3 Violated in 0 structures by 0.00 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 3.5-4.0 4511/10004=92...(10) HB THR 110 - QD1 ILE 83 far 0 73 0 - 7.7-8.4 HD3 PRO 118 - QD1 ILE 83 far 0 99 0 - 9.3-9.8 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 4 assignments used, quality = 0.73: HA LYS 86 + HA ILE 83 OK 73 73 100 99 3.3-3.8 3.0/8833=76, 10050=56...(11) HA PHE 106 - HA ILE 83 far 0 89 0 - 6.5-7.2 HB2 SER 138 - HA ILE 83 far 0 71 0 - 7.6-8.5 HB3 SER 138 - HA ILE 83 far 0 68 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 10034 from aliabs.peaks (3.30, 3.67, 64.81 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.94: HB2 TRP 88 + HA ILE 83 OK 94 95 100 100 6.4-7.0 5.3/8914=91...(5) HD3 ARG 109 - HA ILE 83 far 8 76 10 - 4.6-7.9 Violated in 16 structures by 0.08 A. Peak 10035 from aliabs.peaks (3.10, 3.67, 64.81 ppm; 5.79 A increased from 4.88 A): 1 out of 5 assignments used, quality = 0.65: HA VAL 80 + HA ILE 83 OK 65 65 100 99 5.4-5.6 2505/3.0=60, 6918/3.6=54...(11) HD2 ARG 109 - HA ILE 83 far 5 99 5 - 6.0-7.4 HA ALA 105 - HA ILE 83 far 0 100 0 - 6.4-7.4 HB3 PHE 106 - HA ILE 83 far 0 87 0 - 9.4-10.1 HA2 GLY 78 - HA ILE 83 far 0 68 0 - 9.8-10.0 Violated in 0 structures by 0.00 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 3.3-3.8 2.1/10017=96, ~9643=53...(25) HA SER 138 - QG2 ILE 83 far 0 100 0 - 6.4-6.7 HA3 GLY 78 - QG2 ILE 83 far 0 89 0 - 8.8-9.4 HA ARG 141 - QG2 ILE 83 far 0 71 0 - 9.3-9.6 HA GLU 142 - QG2 ILE 83 far 0 93 0 - 9.5-10.2 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 3.4-3.8 8855=96, 2.9/6925=57...(19) Violated in 1 structures by 0.00 A. Peak 10038 from aliabs.peaks (4.27, 0.68, 15.18 ppm; 5.54 A increased from 4.92 A): 1 out of 5 assignments used, quality = 0.97: HA ALA 135 + QD1 ILE 83 OK 97 97 100 100 5.3-5.4 2.1/10002=100...(16) HA3 GLY 78 - QD1 ILE 83 far 0 99 0 - 6.4-7.1 HA ARG 140 - QD1 ILE 83 far 0 78 0 - 8.8-9.6 HA SER 138 - QD1 ILE 83 far 0 100 0 - 8.8-9.2 HA PRO 118 - QD1 ILE 83 far 0 73 0 - 9.8-10.6 Violated in 0 structures by 0.00 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 2.5-3.5 2.8/10024=53, 10067=45...(26) H LYS 76 - QD1 ILE 83 far 0 81 0 - 9.4-9.7 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 4.7-4.7 4.8=100 HA ILE 136 - HA ASN 84 far 0 65 0 - 6.4-6.7 Violated in 0 structures by 0.00 A. Peak 10041 from aliabs.peaks (4.06, 4.43, 55.60 ppm; 5.76 A increased from 5.42 A): 1 out of 2 assignments used, quality = 0.63: HA GLU 81 + HA ASN 84 OK 63 63 100 100 5.4-5.7 8844/4.5=73, 8842/4.5=70...(7) HA LEU 132 - HA ASN 84 far 0 83 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 10042 from aliabs.peaks (1.53, 4.43, 55.60 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.98: QB ALA 135 + HA ASN 84 OK 98 98 100 100 3.2-3.5 10017/10037=86...(12) HG3 LYS 85 - HA ASN 84 far 0 100 0 - 5.5-6.0 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 3.7-3.9 9645/1.8=96, 10538=93...(8) HG3 LYS 85 + HB2 ASN 84 OK 98 99 100 99 3.9-4.0 6962/2560=81, 8864=71...(12) HB3 LEU 79 - HB2 ASN 84 far 0 95 0 - 8.8-9.1 HG3 LYS 76 - HB2 ASN 84 far 0 100 0 - 8.9-9.6 HG2 ARG 109 - HB2 ASN 84 far 0 68 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 10044 from aliabs.peaks (1.53, 2.79, 37.77 ppm; 4.80 A): 2 out of 5 assignments used, quality = 1.00: HG3 LYS 85 + HB3 ASN 84 OK 97 100 100 97 4.2-5.0 8864/1.8=80, 6962/4.7=65...(9) QB ALA 135 + HB3 ASN 84 OK 96 96 100 100 4.3-4.5 9645=85, 8848/3.5=78...(9) HB2 GLU 122 - HB3 TYR 119 far 4 76 5 - 5.0-6.7 HB2 LYS 123 - HB3 TYR 119 far 0 69 0 - 6.1-6.8 HG3 LYS 76 - HB3 ASN 84 far 0 99 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 10045 from aliabs.peaks (0.84, 2.79, 37.77 ppm; 5.40 A): 2 out of 3 assignments used, quality = 0.87: QG2 ILE 83 + HB3 ASN 84 OK 64 76 85 100 5.3-5.8 8855/3.0=92, 4.3/6931=79...(6) HG LEU 42 + HB3 TYR 119 OK 63 63 100 100 5.0-5.3 2.1/8148=97, ~8149=77...(17) HB3 LEU 42 - HB3 TYR 119 far 0 43 0 - 6.0-6.6 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 2.3-2.9 10065=85, 2809/6996=43...(35) QD2 LEU 87 + HB2 LYS 85 OK 96 96 100 100 1.8-2.0 2.1/10065=64...(37) Violated in 0 structures by 0.00 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: QD2 LEU 87 + HB3 LYS 85 OK 100 100 100 100 3.2-3.5 ~10065=52, 10036/6960=49...(32) QD1 LEU 87 + HB3 LYS 85 OK 95 95 100 100 2.7-4.0 10065/1.8=77, 8891=43...(29) QD1 LEU 87 + HB3 LYS 76 OK 82 82 100 100 2.7-3.5 10772/1.8=74...(26) QD2 LEU 87 + HB3 LYS 76 OK 82 91 90 100 3.3-5.2 ~10772=50, ~11145=49...(28) QD1 ILE 83 - HB3 LYS 76 far 0 47 0 - 7.9-8.3 QD1 ILE 83 - HB3 LYS 85 far 0 57 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 10048 from aliabs.peaks (0.72, 1.33, 25.93 ppm; 4.39 A increased from 3.51 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 87 + HG2 LYS 85 OK 100 100 100 100 4.2-4.5 10036/6961=73...(36) QD1 LEU 87 + HG2 LYS 85 OK 99 99 100 100 3.5-4.3 10065/3.0=77...(34) Violated in 0 structures by 0.00 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: QD2 LEU 87 + HG3 LYS 85 OK 100 100 100 100 3.0-3.5 10036/6962=56...(41) QD1 LEU 87 + HG3 LYS 85 OK 99 99 100 100 2.0-3.1 10065/3.0=60...(38) Violated in 0 structures by 0.00 A. Peak 10050 from aliabs.peaks (2.74, 1.57, 28.74 ppm; 5.98 A increased from 5.04 A): 2 out of 6 assignments used, quality = 0.97: HB2 ASN 84 + HD2 LYS 85 OK 86 87 100 99 5.0-6.0 8864/3.0=90, 8862/5.2=61...(9) HB2 ASN 84 + HD3 LYS 85 OK 79 79 100 99 4.8-6.1 8864/3.0=90, 8862/5.2=61...(9) HE3 LYS 76 - HD3 LYS 85 poor 19 77 25 - 4.3-8.1 HE3 LYS 76 - HD2 LYS 85 far 13 85 15 - 4.4-8.2 HE2 LYS 76 - HD2 LYS 85 far 9 93 10 - 5.6-9.4 HE2 LYS 76 - HD3 LYS 85 far 4 86 5 - 5.9-9.2 Violated in 0 structures by 0.00 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 99 100 100 99 2.5-3.9 10065/3.6=57...(23) QD1 LEU 87 + HD3 LYS 85 OK 94 95 100 99 2.4-4.1 10065/3.6=57...(23) QD2 LEU 87 + HD3 LYS 85 OK 56 83 70 97 2.6-5.0 10041/3.0=32...(21) QD2 LEU 87 + HD2 LYS 85 OK 22 90 25 97 3.9-4.9 10041/3.0=32...(21) Violated in 0 structures by 0.00 A. Peak 10052 from aliabs.peaks (0.73, 2.94, 41.80 ppm; 3.70 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 87 - HE3 LYS 85 far 15 100 15 - 1.9-5.1 QD1 LEU 87 - HE2 LYS 85 far 15 98 15 - 2.0-5.1 QD2 LEU 87 - HE3 LYS 85 far 14 90 15 - 2.0-6.2 QD2 LEU 87 - HE2 LYS 85 far 13 87 15 - 3.1-6.1 QD2 LEU 108 - HE2 LYS 93 far 0 56 0 - 8.7-11.0 QD2 LEU 108 - HE3 LYS 93 far 0 58 0 - 9.2-11.1 Violated in 14 structures by 0.21 A. Peak 10053 from aliabs.peaks (4.24, 3.06, 42.04 ppm; 4.51 A): 0 out of 9 assignments used, quality = 0.00: HA LYS 85 - HE3 LYS 86 far 10 100 10 - 3.4-6.4 HA LYS 85 - HE2 LYS 86 far 10 100 10 - 4.3-6.5 HA ALA 135 - HE2 LYS 86 far 0 65 0 - 5.7-6.1 HA ALA 135 - HE3 LYS 86 far 0 65 0 - 7.2-7.8 HA GLU 142 - HE3 LYS 86 far 0 93 0 - 7.4-9.9 HA GLU 142 - HE2 LYS 86 far 0 93 0 - 7.8-9.9 HA ARG 141 - HE2 LYS 86 far 0 100 0 - 9.6-11.3 HA ALA 134 - HE2 LYS 86 far 0 78 0 - 9.7-10.2 HA ARG 141 - HE3 LYS 86 far 0 100 0 - 10.0-12.1 Violated in 18 structures by 0.30 A. Peak 10054 from aliabs.peaks (0.44, 4.64, 53.94 ppm; 5.94 A increased from 5.00 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 82 + HA LEU 87 OK 100 100 100 100 4.7-5.9 2.1/10056=96...(23) Violated in 0 structures by 0.00 A. Peak 10055 from aliabs.peaks (0.34, 4.64, 53.94 ppm; 5.92 A increased from 5.57 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 91 + HA LEU 87 OK 100 100 100 100 4.7-5.9 10066/4.0=85...(8) HG2 LYS 123 - HA ARG 124 far 0 79 0 - 6.6-6.8 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 3.7-4.6 8827=84, 8829/3.0=81...(23) QG1 VAL 82 - HA ASN 139 far 0 41 0 - 9.0-9.5 Violated in 0 structures by 0.00 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 1.7-4.3 8810=87, 8883/2.1=78...(37) Violated in 2 structures by 0.01 A. Peak 10060 from aliabs.peaks (0.34, 0.71, 22.08 ppm; 3.68 A): 2 out of 3 assignments used, quality = 0.95: QD1 ILE 91 + QD2 LEU 87 OK 88 99 90 99 3.0-4.5 2.1/10771=65...(20) QD2 LEU 42 + QD2 LEU 39 OK 58 61 100 94 2.0-2.7 8122=61, 11434/2.1=20...(17) HG2 LYS 123 - QD2 LEU 39 far 0 72 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 10061 from aliabs.peaks (0.42, 1.31, 26.06 ppm; 5.05 A): 2 out of 4 assignments used, quality = 0.98: QG2 VAL 82 + HG LEU 87 OK 92 92 100 100 3.3-3.9 8882/2.1=99...(38) QD2 LEU 132 + HG LEU 79 OK 80 80 100 100 3.5-3.9 8738/2.1=96, 10979=89...(18) QG2 VAL 82 - HG LEU 79 far 0 77 0 - 5.7-6.0 HG2 LYS 114 - HG LEU 79 far 0 57 0 - 9.5-11.9 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 3.3-3.7 10055/2.1=100...(28) QG1 VAL 82 + HG LEU 79 OK 82 82 100 100 5.6-6.1 9982/2.1=100, ~8616=94...(11) Violated in 0 structures by 0.00 A. Peak 10064 from aliabs.peaks (4.23, 0.72, 25.72 ppm; 4.79 A increased from 4.26 A): 1 out of 1 assignment used, quality = 1.00: HA LYS 85 + QD1 LEU 87 OK 100 100 100 100 4.6-5.1 2.9/10065=87...(29) Violated in 2 structures by 0.03 A. Peak 10065 from aliabs.peaks (1.73, 0.72, 25.72 ppm; 3.53 A): 1 out of 6 assignments used, quality = 0.90: HB2 LYS 85 + QD1 LEU 87 OK 90 90 100 100 2.3-2.9 1.8/8891=38, 10038=36...(36) HB3 GLU 81 - QD1 LEU 87 far 10 99 10 - 3.2-4.6 HB2 GLU 81 - QD1 LEU 87 far 0 100 0 - 4.7-6.0 HG3 ARG 89 - QD1 LEU 87 far 0 97 0 - 6.0-9.1 HB3 ARG 109 - QD1 LEU 87 far 0 95 0 - 9.4-11.3 HD2 LYS 93 - QD1 LEU 87 far 0 63 0 - 9.4-10.7 Violated in 0 structures by 0.00 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 3.3-4.0 11029/8883=62...(23) 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 2.0-2.4 1.8/8989=78, 2.1/8991=76...(16) HG3 LYS 86 - HA TRP 88 far 0 76 0 - 7.5-8.7 HB3 LYS 123 - HA PHE 38 far 0 36 0 - 7.8-9.5 HB3 LEU 66 - HA PHE 38 far 0 21 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 10068 from aliabs.peaks (1.14, 4.19, 60.27 ppm; 4.59 A increased from 4.08 A): 2 out of 4 assignments used, quality = 0.98: QB ALA 105 + HA TRP 88 OK 97 97 100 100 4.3-4.5 9211/3.0=79...(12) QG2 THR 92 + HA TRP 88 OK 51 93 55 99 4.2-5.0 7076/7063=60...(10) HG2 LYS 76 - HA TRP 88 far 0 78 0 - 6.4-7.3 HD2 LYS 123 - HA PHE 38 far 0 24 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 10069 from aliabs.peaks (0.75, 3.31, 29.06 ppm; 5.40 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 108 + HB2 TRP 88 OK 97 97 100 100 4.3-4.6 10226/4.2=70, ~8932=66...(11) QD1 LEU 108 + HB2 TRP 88 OK 90 90 100 100 1.8-2.1 9221/9211=88...(13) QG2 VAL 73 - HB2 TRP 88 far 0 73 0 - 6.0-6.2 QD1 LEU 87 - HB2 TRP 88 far 0 76 0 - 7.5-7.7 QD1 LEU 72 - HB2 TRP 88 far 0 81 0 - 8.6-9.0 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 3 assignments used, quality = 0.69: HA ASP 137 + HD3 ARG 140 OK 51 52 100 99 2.0-4.2 10498/2.9=59...(13) HA ASP 137 + HD2 ARG 140 OK 36 52 70 99 2.0-4.9 10498/2.9=59...(13) HA SER 103 - HD3 ARG 89 far 0 95 0 - 9.4-13.2 Violated in 0 structures by 0.00 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: HE2 LYS 76 + HB2 GLU 90 OK 93 100 100 94 2.0-3.6 10276/1.8=38, 10211=26...(15) HE3 LYS 76 + HB2 GLU 90 OK 81 100 85 95 2.0-4.8 10276/1.8=32...(15) HE2 LYS 76 + HB3 GLU 90 OK 73 84 100 87 2.2-4.2 10276=30, 10211/1.8=24...(12) HE3 LYS 76 + HB3 GLU 90 OK 62 83 85 87 2.6-5.4 10276=25, 1.8/10276=24...(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 8 assignments used, quality = 0.96: HE3 LYS 76 + HG2 GLU 90 OK 66 100 75 89 2.0-6.1 10210=24, 10210/1.8=23...(14) HE2 LYS 76 + HG3 GLU 90 OK 63 70 100 90 2.2-3.6 10210=32, 10276/3.0=23...(17) HE3 LYS 76 + HG3 GLU 90 OK 60 73 90 92 2.0-4.5 10210=30, 1.8/10210=23...(17) HE2 LYS 76 + HG2 GLU 90 OK 26 99 30 87 2.4-4.7 10210/1.8=24...(14) HE2 LYS 76 - HG3 GLU 75 far 2 37 5 - 3.8-5.8 HE3 LYS 76 - HG3 GLU 75 far 0 38 0 - 4.7-6.7 HB3 ASP 137 - HG3 GLU 142 far 0 74 0 - 8.3-11.0 HB3 ASN 84 - HG3 GLU 142 far 0 41 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 10074 from aliabs.peaks (0.72, 4.08, 58.53 ppm; 6.63 A increased from 5.30 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + HA GLU 90 OK 99 99 100 100 6.1-6.5 8898/3.0=98, 8954/2.9=98...(9) QD1 LEU 87 + HA GLU 90 OK 89 99 90 100 6.1-7.4 8893/3.8=91, ~8898=82...(15) QD2 LEU 39 - HA GLN 25 far 0 38 0 - 8.2-8.5 Violated in 0 structures by 0.00 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 4.4-4.8 2986/3.6=100...(18) Violated in 0 structures by 0.00 A. Peak 10076 from aliabs.peaks (0.72, 2.02, 28.78 ppm; 4.29 A increased from 4.03 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 87 + HB2 GLU 90 OK 96 96 100 100 3.7-4.4 8898=86, 8899/3.0=58...(23) QD1 LEU 87 + HB2 GLU 90 OK 90 100 90 100 3.8-5.3 2.1/8898=70, 8893/3.0=55...(22) QD1 LEU 87 - HB3 GLU 90 far 4 84 5 - 4.5-6.3 QD2 LEU 87 - HB3 GLU 90 far 0 76 0 - 5.0-5.7 Violated in 0 structures by 0.00 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 2.3-4.1 7059/2923=72...(14) QD1 ILE 91 + HB3 GLU 90 OK 72 72 100 100 3.5-4.5 7059/4.7=69, 8955/3.9=51...(11) 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 4.0-4.5 2.4/8999=92, 4.3/8998=68...(8) Violated in 0 structures by 0.00 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 2.3-2.7 8996/2989=82...(26) Violated in 0 structures by 0.00 A. Peak 10081 from aliabs.peaks (1.62, 3.66, 66.86 ppm; 4.60 A): 1 out of 4 assignments used, quality = 0.85: HB2 LEU 97 + HA THR 92 OK 85 85 100 100 4.4-4.7 3.2/9017=80...(33) HG LEU 108 - HA THR 92 far 0 89 0 - 5.3-5.7 HB3 LEU 64 - HA THR 92 far 0 100 0 - 7.6-9.0 HB2 LEU 87 - HA THR 92 far 0 100 0 - 9.4-11.8 Violated in 3 structures by 0.01 A. Peak 10082 from aliabs.peaks (1.74, 1.16, 21.95 ppm; 4.25 A increased from 3.58 A): 1 out of 5 assignments used, quality = 0.76: HG LEU 95 + QG2 THR 92 OK 76 76 100 100 4.0-4.1 2.1/9074=53, ~9067=40...(25) HG3 ARG 89 - QG2 THR 92 far 0 97 0 - 4.9-6.6 HD2 LYS 93 - QG2 THR 92 far 0 60 0 - 5.8-7.2 HB3 ARG 109 - QG2 THR 92 far 0 93 0 - 7.6-8.4 HG LEU 66 - QG2 THR 92 far 0 71 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 10083 from aliabs.peaks (1.99, 1.16, 21.95 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.90: QE MET 59 + QG2 THR 92 OK 90 92 100 98 2.0-3.8 9200/9197=69...(14) HB2 GLU 90 - QG2 THR 92 far 0 73 0 - 6.7-7.2 HB2 GLN 111 - QG2 THR 92 far 0 100 0 - 6.8-7.5 HB3 GLU 90 - QG2 THR 92 far 0 97 0 - 7.4-7.7 Violated in 3 structures by 0.01 A. Peak 10084 from aliabs.peaks (3.86, 1.16, 21.95 ppm; 4.33 A increased from 4.08 A): 1 out of 4 assignments used, quality = 0.89: HA ALA 104 + QG2 THR 92 OK 89 89 100 100 4.0-4.3 2.1/9197=98, 9194=76...(14) HA LEU 66 - QG2 THR 92 far 0 71 0 - 8.3-8.6 HA LEU 72 - QG2 THR 92 far 0 100 0 - 9.1-9.3 HA MET 68 - QG2 THR 92 far 0 100 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 10085 from aliabs.peaks (4.04, 1.16, 21.95 ppm; 3.91 A): 0 out of 4 assignments used, quality = 0.00: HB THR 107 - QG2 THR 92 far 0 95 0 - 5.1-5.5 HB3 SER 100 - QG2 THR 92 far 0 60 0 - 7.2-9.0 HB2 SER 103 - QG2 THR 92 far 0 60 0 - 7.9-8.5 HA VAL 63 - QG2 THR 92 far 0 85 0 - 9.0-9.6 Violated in 20 structures by 1.19 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 - 6.8-10.5 HA VAL 73 - HA THR 92 far 0 95 0 - 8.9-9.1 Violated in 20 structures by 2.73 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 1.8-1.9 9106=81, 10105/2.1=76...(34) QB ALA 104 + HB THR 92 OK 76 81 95 100 4.1-4.4 9197/2.1=69...(13) QG2 THR 99 - HB THR 92 far 0 99 0 - 4.7-6.0 QG2 THR 102 - HB THR 92 far 0 100 0 - 9.8-11.4 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 6 assignments used, quality = 0.99: QB ALA 104 + QG2 THR 92 OK 97 99 100 97 2.4-2.6 9197=83, 9200/10083=25...(14) HB3 LEU 97 + QG2 THR 92 OK 62 71 90 98 2.1-3.0 3.2/9130=33...(34) QG2 THR 99 - QG2 THR 92 far 0 81 0 - 5.1-5.8 QG2 THR 102 - QG2 THR 92 far 0 83 0 - 7.4-8.6 HG LEU 87 - QG2 THR 92 far 0 76 0 - 7.8-9.4 HG3 LYS 61 - QG2 THR 92 far 0 65 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 10089 from aliabs.peaks (1.43, 1.16, 21.95 ppm; 3.90 A): 0 out of 2 assignments used, quality = 0.00: HG12 ILE 91 - QG2 THR 92 far 0 97 0 - 4.9-5.2 HG3 LYS 93 - QG2 THR 92 far 0 93 0 - 7.6-7.8 Violated in 20 structures by 1.08 A. Peak 10090 from aliabs.peaks (1.16, 4.22, 58.61 ppm; 5.51 A increased from 4.41 A): 1 out of 8 assignments used, quality = 1.00: QG2 THR 92 + HA LYS 93 OK 100 100 100 100 5.3-5.4 7086/2.9=92, 3006/4.8=81...(16) QD1 LEU 69 - HA PHE 67 far 0 39 0 - 6.7-7.0 QD1 LEU 69 - HA LYS 93 far 0 81 0 - 7.2-7.5 HG LEU 64 - HA PHE 67 far 0 53 0 - 7.9-8.4 HB2 LEU 72 - HA LYS 93 far 0 76 0 - 8.4-9.1 QB ALA 105 - HA LYS 93 far 0 68 0 - 9.7-10.3 HB2 LEU 72 - HA PHE 67 far 0 36 0 - 9.7-10.0 HG12 ILE 56 - HA PHE 67 far 0 29 0 - 9.9-13.0 Violated in 0 structures by 0.00 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 2.7-3.5 10772/1.8=100...(27) QD1 LEU 87 + HB3 LYS 85 OK 66 66 100 100 2.7-4.0 10065/1.8=100...(29) QD2 LEU 87 + HB3 LYS 76 OK 58 58 100 100 3.3-5.2 ~10772=83, ~11145=82...(28) QD2 LEU 87 + HB3 LYS 85 OK 58 58 100 100 3.2-3.5 ~10065=85, 10036/3.9=84...(32) QD2 LEU 39 - HB2 LYS 36 far 0 54 0 - 7.1-7.4 QD2 LEU 87 - HB3 LYS 93 far 0 60 0 - 8.5-8.7 QD1 LEU 87 - HB3 LYS 93 far 0 68 0 - 8.8-9.7 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 1 assignment used, quality = 0.90: QG2 VAL 82 + HG3 LYS 76 OK 90 90 100 100 2.5-2.8 11568=85, 11055/1.8=82...(22) Violated in 0 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 2.9-3.3 8157/2.1=69, 2.8/6328=66...(15) HA LEU 64 + QD1 LEU 95 OK 74 97 100 76 3.1-3.6 9838/2.1=53...(6) HA TRP 88 - QD1 LEU 95 far 0 100 0 - 6.4-7.1 HB2 SER 44 - HG LEU 42 far 0 58 0 - 6.9-7.4 HA PHE 45 - HG LEU 42 far 0 58 0 - 7.0-7.7 HA PHE 38 - HG LEU 42 far 0 80 0 - 7.2-7.6 HA PHE 67 - QD1 LEU 95 far 0 93 0 - 7.4-7.8 HA PHE 67 - HG LEU 42 far 0 91 0 - 7.5-8.4 HA GLU 120 - HG LEU 42 far 0 69 0 - 9.1-10.0 HA ILE 101 - QD1 LEU 95 far 0 73 0 - 9.3-9.7 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 3.9-4.1 9067/3.1=100...(21) HA2 GLY 94 + HB3 LEU 95 OK 81 81 100 100 6.2-6.3 9061/3.0=99, 3.5/7117=57...(14) 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 = 0.91: HG3 MET 68 + QD2 LEU 95 OK 91 92 100 99 2.9-3.3 8427=86, 1.8/8428=59...(15) HG3 MET 68 - QD2 LEU 72 far 0 48 0 - 4.3-4.5 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 7 assignments used, quality = 0.82: HB3 LEU 97 + QD1 LEU 95 OK 82 83 100 100 3.7-4.1 10102/9067=45...(28) QB ALA 104 - QD1 LEU 95 far 0 97 0 - 5.4-5.9 QG2 THR 99 - QD1 LEU 95 far 0 90 0 - 7.3-8.6 HG LEU 87 - QD1 LEU 95 far 0 63 0 - 9.3-11.5 QG2 THR 102 - QD1 LEU 95 far 0 92 0 - 9.6-11.2 HG3 LYS 61 - QD1 LEU 95 far 0 78 0 - 9.8-11.8 HG2 LYS 61 - QD1 LEU 95 far 0 60 0 - 9.8-12.2 Violated in 4 structures by 0.01 A. Peak 10097 from aliabs.peaks (1.02, 0.83, 26.88 ppm; 3.38 A): 3 out of 9 assignments used, quality = 0.99: QD2 LEU 69 + QD1 LEU 95 OK 97 100 100 97 3.2-3.4 3.2/9073=41, 2.1/9074=38...(20) QD2 LEU 116 + HG LEU 42 OK 55 93 60 99 3.5-3.8 8143/2.1=71, 9392/2.1=65...(17) QG2 VAL 53 + HG LEU 42 OK 31 98 90 35 2.8-4.0 8155/2.1=15...(5) QD1 LEU 116 - QD1 LEU 95 far 0 92 0 - 5.3-5.7 QD1 LEU 116 - HG LEU 42 far 0 90 0 - 6.0-6.3 QD2 LEU 116 - QD1 LEU 95 far 0 95 0 - 7.1-7.5 QD2 LEU 69 - HG LEU 42 far 0 99 0 - 8.6-9.0 QG2 VAL 53 - QD1 LEU 95 far 0 99 0 - 9.4-10.2 QG2 THR 110 - QD1 LEU 95 far 0 76 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 10098 from aliabs.peaks (8.65, 0.80, 22.65 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.76: H LEU 69 + QD2 LEU 95 OK 76 76 100 100 2.5-3.0 8466=71, 2.9/8733=60...(19) H LEU 69 - QD2 LEU 72 far 0 54 0 - 4.8-5.1 H LEU 69 - QG2 THR 74 far 0 64 0 - 7.3-7.5 H LEU 69 - QD1 LEU 79 far 0 81 0 - 8.4-8.8 Violated in 0 structures by 0.00 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 4.3-4.8 4.5/8719=86, 3.9/9316=85...(11) H TYR 112 - QD2 LEU 95 far 0 81 0 - 8.0-9.2 H TYR 112 - QG2 THR 74 far 0 68 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 10100 from aliabs.peaks (0.86, 2.74, 36.78 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.99: QD2 LEU 97 + HB2 ASN 96 OK 96 96 100 100 4.2-4.8 7159/7151=94...(13) HB3 LEU 42 + HB3 PHE 43 OK 78 78 100 100 5.6-5.9 6327/3.8=97, ~8157=67...(8) QD1 LEU 64 - HB2 ASN 96 far 0 100 0 - 7.8-8.1 QG2 ILE 56 - HB3 PHE 43 far 0 45 0 - 8.0-9.2 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 = 0.99: HA LEU 95 + HB3 ASN 96 OK 99 100 100 99 4.4-4.6 3.6/7132=71, 9062/1.8=69...(11) HB THR 92 - HB3 ASN 96 far 0 81 0 - 7.3-7.7 HB THR 99 - HB3 ASN 96 far 0 100 0 - 8.8-11.1 Violated in 0 structures by 0.00 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=90...(10) HA LYS 93 - HB2 ASN 96 far 0 65 0 - 5.7-6.3 HB THR 92 - HB2 ASN 96 far 0 100 0 - 7.8-8.2 HB THR 99 - HB2 ASN 96 far 0 87 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 10103 from aliabs.peaks (2.05, 4.56, 52.55 ppm; 4.61 A increased from 4.34 A): 2 out of 3 assignments used, quality = 1.00: HG3 PRO 98 + HA LEU 97 OK 100 100 100 100 4.3-4.5 2.3/3230=92, 2.3/3233=90...(17) HG2 PRO 98 + HA LEU 97 OK 99 99 100 100 4.2-4.6 2.3/3230=92, 2.3/3233=90...(17) HB3 GLN 62 - HA LEU 97 far 0 99 0 - 5.8-7.1 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 8 assignments used, quality = 0.97: QG2 THR 92 + HB2 LEU 97 OK 97 97 100 100 2.9-3.4 10105/1.8=76...(36) QD1 LEU 69 - HB2 LEU 97 far 0 96 0 - 6.2-6.6 QD1 LEU 69 - HB2 LEU 79 far 0 67 0 - 7.6-8.0 HG LEU 64 - HB2 LEU 97 far 0 87 0 - 8.4-9.3 HB3 LEU 108 - HB2 LEU 97 far 0 73 0 - 8.5-9.1 HB3 LEU 108 - HB2 LEU 79 far 0 47 0 - 8.5-9.2 HG2 LYS 76 - HB2 LEU 79 far 0 74 0 - 9.2-9.9 HB2 LEU 72 - HB2 LEU 79 far 0 64 0 - 9.7-10.0 Violated in 0 structures by 0.00 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 2.1-3.0 10128/1.8=73...(36) QD1 LEU 69 - HB3 LEU 97 far 0 85 0 - 5.6-6.2 QB ALA 105 - HB3 LEU 97 far 0 63 0 - 7.8-8.7 HG LEU 64 - HB3 LEU 97 far 0 97 0 - 8.7-9.7 HB2 LEU 72 - HB3 LEU 97 far 0 81 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 10106 from aliabs.peaks (3.92, 1.26, 41.43 ppm; 5.76 A): 1 out of 1 assignment used, quality = 0.81: HD3 PRO 98 + HB3 LEU 97 OK 81 81 100 100 4.4-4.9 4.8=100 Violated in 0 structures by 0.00 A. Peak 10107 from aliabs.peaks (2.01, 0.85, 22.49 ppm; 3.52 A): 1 out of 11 assignments used, quality = 0.31: QE MET 59 + QD1 LEU 64 OK 31 67 55 84 2.9-4.7 10409/2.1=49, ~8374=12...(14) QE MET 59 - QD2 LEU 97 far 10 100 10 - 3.4-5.4 HB2 GLN 111 - QD1 LEU 64 far 0 53 0 - 4.2-4.8 HB VAL 63 - QD2 LEU 97 far 0 99 0 - 6.7-7.5 HB ILE 56 - QD1 LEU 64 far 0 41 0 - 6.9-8.2 HB VAL 63 - QD1 LEU 64 far 0 65 0 - 6.9-7.2 HB2 GLN 111 - QD2 LEU 97 far 0 87 0 - 7.7-8.6 QE MET 11 - QD2 LEU 97 far 0 89 0 - 8.4-10.4 HB ILE 56 - QD2 LEU 97 far 0 71 0 - 8.7-9.7 QE MET 113 - QD1 LEU 64 far 0 65 0 - 9.4-9.6 HB2 GLU 90 - QD1 LEU 64 far 0 67 0 - 9.6-10.8 Violated in 15 structures by 0.42 A. Peak 10108 from aliabs.peaks (1.91, 0.85, 22.49 ppm; 3.55 A): 2 out of 17 assignments used, quality = 0.96: HB2 MET 59 + QD2 LEU 97 OK 93 100 100 93 2.8-3.8 10109/2.1=53...(16) HB3 LEU 69 + QD1 LEU 64 OK 39 66 60 98 3.6-4.3 11377/2.1=35, ~10625=35...(22) HB2 GLN 62 - QD2 LEU 97 poor 19 93 20 - 3.3-5.2 HB2 MET 59 - QD1 LEU 64 far 7 68 10 - 3.7-5.5 HB3 GLN 111 - QD1 LEU 64 far 0 60 0 - 4.4-5.2 HB ILE 101 - QD2 LEU 97 far 0 99 0 - 5.9-6.7 QE MET 68 - QD1 LEU 64 far 0 67 0 - 6.2-6.6 QE MET 68 - QD2 LEU 97 far 0 100 0 - 6.7-7.2 HB2 GLN 62 - QD1 LEU 64 far 0 58 0 - 7.1-8.8 HB3 LYS 93 - QD2 LEU 97 far 0 83 0 - 7.3-7.5 HB ILE 101 - QD1 LEU 64 far 0 65 0 - 7.7-9.2 HB3 GLN 111 - QD2 LEU 97 far 0 95 0 - 8.0-8.9 HB3 LEU 69 - QD2 LEU 97 far 0 99 0 - 8.0-8.5 HB3 LYS 93 - QD1 LEU 64 far 0 49 0 - 9.0-9.5 HG3 PRO 12 - QD2 LEU 97 far 0 96 0 - 9.0-15.1 HB3 ARG 89 - QD2 LEU 97 far 0 97 0 - 9.3-10.4 HB2 ARG 89 - QD2 LEU 97 far 0 78 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 10109 from aliabs.peaks (1.90, 0.89, 26.03 ppm; 3.84 A): 1 out of 8 assignments used, quality = 0.92: HB2 MET 59 + QD1 LEU 97 OK 92 93 100 99 2.2-3.6 10131/2.1=54...(24) HB ILE 101 - QD1 LEU 97 far 0 99 0 - 4.4-5.4 HB2 GLN 62 - QD1 LEU 97 far 0 100 0 - 5.3-7.3 HB3 GLN 111 - QD1 LEU 97 far 0 100 0 - 6.5-7.7 HB3 LYS 93 - QD1 LEU 97 far 0 99 0 - 6.5-7.3 HB3 LEU 69 - QD1 LEU 97 far 0 99 0 - 6.8-7.3 QE MET 68 - QD1 LEU 97 far 0 89 0 - 7.0-7.3 HB3 ARG 89 - QD1 LEU 97 far 0 100 0 - 7.6-9.0 Violated in 0 structures by 0.00 A. Peak 10110 from aliabs.peaks (3.13, 0.89, 26.03 ppm; 6.06 A increased from 5.10 A): 1 out of 3 assignments used, quality = 0.92: HB3 ASN 96 + QD1 LEU 97 OK 92 92 100 100 5.7-6.2 9078/2.1=84, ~9081=83...(13) HA ALA 105 - QD1 LEU 97 far 10 65 15 - 6.2-6.7 HB3 PHE 106 - QD1 LEU 97 far 0 98 0 - 8.8-9.6 Violated in 3 structures by 0.01 A. Peak 10111 from aliabs.peaks (4.24, 4.56, 52.55 ppm; 5.87 A): 2 out of 4 assignments used, quality = 1.00: HB THR 92 + HA LEU 97 OK 97 97 100 100 4.5-4.9 9106/3.0=91, 2.1/9033=91...(27) HA LYS 93 + HA LEU 97 OK 87 89 100 98 5.5-5.9 11692/10126=61...(7) HB THR 99 - HA LEU 97 poor 13 63 20 - 6.1-7.9 HA ILE 101 - HA LEU 97 far 0 65 0 - 7.4-8.5 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 2 assignments used, quality = 1.00: HG13 ILE 101 + HG3 PRO 98 OK 99 99 100 100 3.1-3.6 ~9180=70, ~9183=66...(30) HG13 ILE 101 + HG2 PRO 98 OK 85 85 100 100 1.9-2.3 1.8/9183=89, 9141/2.3=62...(28) 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 2 assignments used, quality = 0.00: HD3 LYS 93 - HG2 PRO 98 far 0 79 0 - 8.5-9.7 HD3 LYS 93 - HG3 PRO 98 far 0 96 0 - 8.8-10.5 Violated in 20 structures by 3.40 A. Peak 10114 from aliabs.peaks (3.24, 1.27, 21.65 ppm; 5.18 A increased from 4.15 A): 2 out of 2 assignments used, quality = 0.64: HD2 ARG 89 + QG2 THR 99 OK 49 99 90 56 3.7-6.1 5.5/8949=41, 2891/2.1=10...(6) HD3 ARG 89 + QG2 THR 99 OK 28 99 55 51 3.5-6.2 5.5/8949=41, ~2891=8...(4) Violated in 0 structures by 0.00 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 - 8.3-9.4 HB3 ASN 96 - QG2 THR 99 far 0 87 0 - 8.4-10.0 Violated in 20 structures by 1.24 A. Peak 10116 from aliabs.peaks (2.94, 1.27, 21.65 ppm; 4.43 A increased from 4.17 A): 1 out of 2 assignments used, quality = 0.81: HE3 LYS 93 + QG2 THR 99 OK 81 100 100 81 3.0-4.2 3.0/9154=64, 3.0/9154=17...(5) HE2 LYS 93 - QG2 THR 99 far 9 93 10 - 4.3-5.8 Violated in 0 structures by 0.00 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; 3.68 A increased from 3.27 A): 1 out of 2 assignments used, quality = 0.95: HB3 SER 100 + QG2 THR 99 OK 95 96 100 100 3.2-3.9 8354=96, 1.8/10119=59...(5) HB THR 107 - QG2 THR 99 far 0 100 0 - 9.9-10.6 Violated in 1 structures by 0.01 A. Peak 10119 from aliabs.peaks (3.84, 1.27, 21.65 ppm; 4.23 A increased from 3.98 A): 1 out of 2 assignments used, quality = 0.91: HB2 SER 100 + QG2 THR 99 OK 91 97 95 99 4.1-4.6 1.8/10159=90...(6) HA ALA 104 - QG2 THR 99 far 0 100 0 - 7.8-8.5 Violated in 2 structures by 0.02 A. Peak 10120 from aliabs.peaks (1.16, 4.11, 62.82 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.64: QG2 THR 92 + HA THR 99 OK 64 100 100 64 3.1-4.1 10162/3292=45...(5) QB ALA 105 - HA THR 99 far 0 71 0 - 5.8-7.1 QD1 LEU 69 - HA THR 99 far 0 78 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 10121 from aliabs.peaks (1.16, 4.27, 68.69 ppm; 5.34 A increased from 4.75 A): 1 out of 3 assignments used, quality = 0.97: QG2 THR 92 + HB THR 99 OK 97 100 100 97 4.3-5.2 10120/3292=92...(7) QB ALA 105 - HB THR 99 far 0 71 0 - 6.5-8.5 QD1 LEU 69 - HB THR 99 far 0 78 0 - 8.4-9.8 Violated in 0 structures by 0.00 A. Peak 10122 from aliabs.peaks (0.90, 4.27, 68.69 ppm; 5.89 A increased from 5.24 A): 2 out of 3 assignments used, quality = 0.98: QD1 ILE 101 + HB THR 99 OK 97 100 100 97 4.8-5.8 9148/3292=78...(7) QD1 LEU 97 + HB THR 99 OK 22 100 25 90 5.6-7.7 9130/10162=84...(5) QG2 ILE 101 - HB THR 99 far 0 99 0 - 7.1-8.2 Violated in 0 structures by 0.00 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 - 5.8-6.5 HG12 ILE 91 - QG2 THR 99 far 0 68 0 - 8.9-10.1 Violated in 20 structures by 2.79 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 - 8.5-9.5 Violated in 20 structures by 4.91 A. Peak 10125 from aliabs.peaks (4.64, 4.01, 62.85 ppm; 4.27 A): 2 out of 5 assignments used, quality = 0.88: HA ASN 139 + HB2 SER 138 OK 75 76 100 99 4.0-4.2 10355=75, 10484/4.0=35...(13) HA GLN 62 + HA VAL 63 OK 53 90 100 59 4.3-4.4 ~8343=28, ~8342=24...(5) HA ASN 139 - HB3 SER 138 far 0 80 0 - 4.8-5.3 HA ASP 16 - HA VAL 63 far 0 86 0 - 6.7-11.4 HA GLN 111 - HA VAL 63 far 0 78 0 - 10.0-11.5 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 2.7-3.6 10146/1.8=100...(14) HB2 HIS 14 - HA VAL 63 poor 17 68 25 - 4.8-12.0 HB3 HIS 14 - HA VAL 63 lone 1 68 40 2 4.6-11.2 HE3 LYS 93 - HB3 SER 100 far 0 89 0 - 7.7-9.6 HE2 LYS 93 - HB3 SER 100 far 0 92 0 - 9.1-11.2 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 1.9-1.9 9199=95, 10181/2.1=51...(21) HB3 LEU 97 - HB ILE 101 far 0 83 0 - 5.2-6.3 QG2 THR 102 - HB ILE 101 far 0 92 0 - 5.3-6.6 QG2 THR 99 - HB ILE 101 far 0 90 0 - 5.7-6.8 HG3 LYS 61 - HB ILE 101 far 0 78 0 - 9.0-12.4 HG2 LYS 61 - HB ILE 101 far 0 60 0 - 9.1-11.2 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 10 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 35 59 75 78 2.4-3.6 3.0/10608=27, ~9866=21...(13) QE MET 113 + QG2 ILE 136 OK 27 34 95 83 3.2-3.7 10341/3.0=48, 9332=36...(9) HB2 GLN 111 - QG2 ILE 56 far 0 84 0 - 6.4-7.0 HB3 PRO 98 - QG2 ILE 101 far 0 71 0 - 6.9-7.1 HB2 GLN 111 - QG2 ILE 101 far 0 85 0 - 7.7-8.6 HB2 GLU 142 - QG2 ILE 136 far 0 66 0 - 7.7-8.4 HB2 LYS 61 - QG2 ILE 101 far 0 85 0 - 7.9-9.4 QE MET 11 - QG2 ILE 101 far 0 83 0 - 8.3-11.4 HB2 LYS 61 - QG2 ILE 56 far 0 84 0 - 9.6-10.8 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 = 0.95: QB ALA 104 + QD1 ILE 101 OK 87 89 100 99 2.1-2.8 10181/3.1=43, 9195=42...(27) QB ALA 60 + QD1 ILE 101 OK 62 65 100 95 1.8-2.5 8319=52, 9145/9175=27...(23) Violated in 0 structures by 0.00 A. Peak 10130 from aliabs.peaks (1.60, 0.89, 13.44 ppm; 3.73 A): 1 out of 5 assignments used, quality = 0.99: HB2 LEU 97 + QD1 ILE 101 OK 99 100 100 100 1.9-2.3 3.0/9172=60...(18) HG LEU 108 - QD1 ILE 101 far 0 100 0 - 4.7-5.3 HD2 LYS 61 - QD1 ILE 101 far 0 99 0 - 5.6-9.4 HD3 LYS 61 - QD1 ILE 101 far 0 99 0 - 6.1-8.9 HB3 LEU 64 - QD1 ILE 101 far 0 68 0 - 6.5-8.0 Violated in 0 structures by 0.00 A. Peak 10131 from aliabs.peaks (2.27, 0.89, 13.44 ppm; 5.55 A increased from 4.67 A): 2 out of 2 assignments used, quality = 0.86: HG2 GLN 62 + QD1 ILE 101 OK 68 97 85 83 4.6-6.9 9828/10177=36, 8344=32...(7) HG3 GLN 62 + QD1 ILE 101 OK 57 97 70 84 5.0-6.6 9828/10177=42...(8) Violated in 0 structures by 0.00 A. Peak 10132 from aliabs.peaks (2.00, 1.23, 27.13 ppm; 4.90 A increased from 4.12 A): 2 out of 5 assignments used, quality = 0.97: QE MET 59 + HG12 ILE 101 OK 97 99 100 98 3.6-4.7 1635/3.0=36...(20) HG3 GLU 122 + HD3 LYS 123 OK 22 89 25 100 3.9-7.0 9468/3.0=70, ~9453=56...(30) QE MET 11 - HG12 ILE 101 far 0 100 0 - 8.8-11.6 HB3 ARG 124 - HD3 LYS 123 far 0 95 0 - 8.9-9.3 HB3 GLU 37 - HD3 LYS 123 far 0 67 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 10133 from aliabs.peaks (1.32, 0.89, 17.24 ppm; 3.06 A increased from 2.57 A): 1 out of 8 assignments used, quality = 0.75: QB ALA 104 + QG2 ILE 101 OK 75 76 100 99 2.0-3.1 2.1/9169=57...(22) QB ALA 60 - QG2 ILE 101 far 0 81 0 - 3.7-4.3 HG12 ILE 83 - QG2 ILE 136 far 0 68 0 - 4.9-5.6 HG LEU 79 - QG2 ILE 136 far 0 65 0 - 6.9-7.2 QB ALA 60 - QG2 ILE 56 far 0 80 0 - 7.8-8.5 QB ALA 104 - QG2 ILE 56 far 0 75 0 - 9.8-10.4 QB ALA 104 - QG2 ILE 136 far 0 45 0 - 9.8-11.0 HG3 LYS 24 - QG2 ILE 56 far 0 95 0 - 9.8-10.8 Violated in 2 structures by 0.00 A. Peak 10135 from aliabs.peaks (0.53, 0.89, 17.24 ppm; 3.79 A): 1 out of 3 assignments used, quality = 0.86: QD1 ILE 58 + QG2 ILE 56 OK 86 98 100 87 2.1-3.8 8284/10608=35...(11) QD1 LEU 42 - QG2 ILE 56 far 0 93 0 - 7.5-8.8 QD1 ILE 58 - QG2 ILE 101 far 0 99 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 10136 from aliabs.peaks (2.34, 1.49, 27.13 ppm; 5.26 A): 1 out of 1 assignment used, quality = 1.00: HB2 PRO 98 + HG13 ILE 101 OK 100 100 100 100 3.3-4.3 9141=100, 8304/2.1=95...(28) Violated in 0 structures by 0.00 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 2.9-3.7 9175/2.1=92, 1.8/9171=82...(22) Violated in 0 structures by 0.00 A. Peak 10138 from aliabs.peaks (3.42, 1.23, 27.29 ppm; 6.15 A): 2 out of 2 assignments used, quality = 0.98: HD2 PRO 98 + HG12 ILE 101 OK 97 97 100 100 3.6-4.0 9138/1.8=99, 9175/2.1=98...(25) HB3 PHE 45 + HD3 LYS 123 OK 30 60 55 92 5.7-7.3 ~10330=62, ~10331=60...(5) Violated in 0 structures by 0.00 A. Peak 10139 from aliabs.peaks (4.55, 1.49, 27.13 ppm; 6.03 A increased from 5.36 A): 3 out of 3 assignments used, quality = 1.00: HA PRO 98 + HG13 ILE 101 OK 100 100 100 100 4.8-6.2 9140/2.1=96, 2.3/9141=96...(7) HA LEU 97 + HG13 ILE 101 OK 95 95 100 100 5.0-6.1 9172/2.1=100, ~10178=82...(12) HA MET 59 + HG13 ILE 101 OK 37 87 45 94 5.7-6.8 10140/3.2=72...(7) Violated in 0 structures by 0.00 A. Peak 10140 from aliabs.peaks (4.56, 0.89, 17.24 ppm; 4.57 A increased from 4.06 A): 1 out of 6 assignments used, quality = 0.95: HA MET 59 + QG2 ILE 101 OK 95 100 100 95 3.9-4.6 8301/3.1=33, 3.7/9186=32...(16) HA LEU 97 - QG2 ILE 101 far 0 100 0 - 6.1-7.2 HA MET 59 - QG2 ILE 56 far 0 100 0 - 6.8-7.8 HA PRO 98 - QG2 ILE 101 far 0 89 0 - 6.8-7.9 HA ASN 130 - QG2 ILE 136 far 0 67 0 - 9.3-9.4 HA LEU 97 - QG2 ILE 56 far 0 100 0 - 9.9-10.4 Violated in 0 structures by 0.00 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 2.0-5.0 2.9/11016=77...(9) HD2 ARG 140 + QG2 ILE 136 OK 53 54 100 100 2.2-4.3 2.9/11016=77...(10) HD3 ARG 141 - QG2 ILE 136 far 0 36 0 - 6.5-10.0 HD3 ARG 89 - QG2 ILE 101 far 0 100 0 - 7.7-11.6 HB2 TYR 112 - QG2 ILE 56 far 0 84 0 - 8.3-9.3 HD2 ARG 89 - QG2 ILE 101 far 0 93 0 - 8.9-11.7 HB3 TYR 117 - QG2 ILE 136 far 0 52 0 - 9.3-9.8 HB2 TYR 112 - QG2 ILE 136 far 0 52 0 - 9.4-10.1 HB2 TYR 112 - QG2 ILE 101 far 0 85 0 - 9.8-10.6 HG3 MET 46 - QG2 ILE 56 far 0 82 0 - 9.9-11.4 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 4 assignments used, quality = 1.00: HB3 PHE 106 + HB3 SER 103 OK 100 100 100 100 3.1-4.2 10147/1.8=71...(13) HA ALA 105 - HB3 SER 103 far 0 76 0 - 7.5-8.4 HD3 ARG 145 - HB3 SER 103 far 0 97 0 - 7.6-25.6 HD2 ARG 145 - HB3 SER 103 far 0 96 0 - 7.6-25.2 Violated in 1 structures by 0.00 A. Peak 10146 from aliabs.peaks (2.95, 3.96, 62.40 ppm; 4.65 A increased from 4.37 A): 1 out of 1 assignment used, quality = 0.99: HB2 PHE 106 + HB3 SER 103 OK 99 99 100 100 3.8-4.7 1.8/10145=89...(10) Violated in 3 structures by 0.00 A. Peak 10147 from aliabs.peaks (3.13, 4.01, 62.40 ppm; 4.35 A): 1 out of 8 assignments used, quality = 1.00: HB3 PHE 106 + HB2 SER 103 OK 100 100 100 100 2.0-2.5 10145/1.8=82...(12) HA ALA 105 - HB2 SER 103 far 0 83 0 - 6.8-7.3 HA VAL 80 - HB3 SER 138 far 0 48 0 - 8.2-8.7 HB3 ASN 96 - HA VAL 63 far 0 64 0 - 8.9-10.1 HD3 ARG 145 - HB2 SER 103 far 0 99 0 - 9.1-26.5 HA VAL 80 - HB2 SER 138 far 0 46 0 - 9.1-9.9 HD2 ARG 145 - HB2 SER 103 far 0 98 0 - 9.2-26.0 HD2 ARG 109 - HB3 SER 138 far 0 45 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 10148 from aliabs.peaks (2.95, 4.01, 62.40 ppm; 4.33 A): 1 out of 5 assignments used, quality = 1.00: HB2 PHE 106 + HB2 SER 103 OK 100 100 100 100 2.7-3.6 10915=79, 1.8/10147=77...(15) HB3 HIS 14 - HA VAL 63 far 2 32 5 - 4.6-11.2 HB2 HIS 14 - HA VAL 63 far 0 46 0 - 4.8-12.0 HE3 LYS 93 - HB3 SER 100 far 0 69 0 - 7.7-9.6 HE2 LYS 93 - HB3 SER 100 far 0 76 0 - 9.1-11.2 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 4 assignments used, quality = 0.97: HB2 PHE 106 + HA SER 103 OK 97 97 100 100 3.5-4.1 10915/3.0=79...(16) HE3 LYS 48 - HA ASP 41 far 3 69 5 - 5.2-9.1 HE2 LYS 48 - HA ASP 41 far 0 75 0 - 6.1-8.1 HB2 TYR 119 - HA ASP 41 far 0 50 0 - 9.0-10.3 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 3.2-4.0 1.8/10149=97, ~10915=75...(15) 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 5 assignments used, quality = 0.98: HA THR 102 + HA SER 103 OK 96 97 100 99 4.4-4.6 10186=91, 3371/10187=67...(7) HB THR 102 + HA SER 103 OK 53 99 55 97 4.4-6.4 2.1/10187=78...(7) HA PHE 45 - HA ASP 41 far 0 78 0 - 5.4-5.8 HA ILE 101 - HA SER 103 far 0 95 0 - 6.6-7.5 HA PHE 43 - HA ASP 41 far 0 44 0 - 6.7-6.9 Violated in 0 structures by 0.00 A. Peak 10152 from aliabs.peaks (4.21, 3.96, 62.40 ppm; 4.85 A increased from 4.31 A): 2 out of 3 assignments used, quality = 0.82: HB THR 102 + HB3 SER 103 OK 69 85 90 90 4.1-5.8 ~10187=48, ~10186=37...(8) HA THR 102 + HB3 SER 103 OK 42 100 45 93 4.3-6.1 10186/3.0=69...(7) HA ILE 101 - HB3 SER 103 far 0 100 0 - 7.1-8.1 Violated in 0 structures by 0.00 A. Peak 10153 from aliabs.peaks (1.99, 4.01, 62.40 ppm; 4.68 A): 2 out of 12 assignments used, quality = 0.83: HB ILE 56 + HA VAL 63 OK 62 68 95 96 4.1-5.1 2.1/10608=52...(12) HB VAL 63 + HA VAL 63 OK 55 55 100 100 2.2-2.3 3.0=100 HB2 GLU 142 - HB2 SER 138 far 0 47 0 - 5.1-6.8 QE MET 59 - HB2 SER 103 far 0 83 0 - 5.2-7.0 HB2 GLU 142 - HB3 SER 138 far 0 49 0 - 6.5-8.0 QE MET 59 - HA VAL 63 far 0 49 0 - 6.7-7.9 QE MET 59 - HB3 SER 100 far 0 56 0 - 8.5-9.6 QE MET 11 - HA VAL 63 far 0 65 0 - 8.7-11.8 HB2 GLN 111 - HA VAL 63 far 0 66 0 - 9.0-10.0 QE MET 113 - HB3 SER 138 far 0 41 0 - 9.3-9.6 HB2 GLN 111 - HB2 SER 103 far 0 99 0 - 9.3-10.9 QE MET 113 - HB2 SER 103 far 0 90 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 10154 from aliabs.peaks (1.90, 4.01, 62.40 ppm; 6.28 A): 4 out of 17 assignments used, quality = 0.95: HB2 GLN 62 + HA VAL 63 OK 68 68 100 100 5.7-6.2 8342/3.2=85, ~8343=80...(6) HB3 ARG 141 + HB3 SER 138 OK 47 47 100 100 5.5-6.0 9717/3.0=99, ~10469=85...(11) HB3 ARG 141 + HB2 SER 138 OK 45 45 100 100 5.0-5.6 9717/3.0=99, ~10469=85...(10) HB2 MET 59 + HA VAL 63 OK 44 57 95 81 4.6-7.0 3.9/8298=73...(5) HB ILE 101 - HB2 SER 103 far 10 99 10 - 6.4-8.1 HB ILE 101 - HB3 SER 100 far 4 74 5 - 6.5-7.0 HB3 GLN 111 - HA VAL 63 far 0 68 0 - 7.9-9.3 HB3 ARG 89 - HB3 SER 100 far 0 76 0 - 8.2-10.4 HB2 MET 59 - HB2 SER 103 far 0 92 0 - 8.4-12.5 HB3 ARG 140 - HB3 SER 138 far 0 49 0 - 8.4-8.9 HB3 ARG 140 - HB2 SER 138 far 0 47 0 - 8.6-9.0 HB2 LYS 86 - HB2 SER 138 far 0 28 0 - 8.6-10.0 HG3 PRO 12 - HA VAL 63 far 0 39 0 - 9.0-15.6 HB2 ARG 144 - HB2 SER 103 far 0 71 0 - 9.5-20.9 HB3 LYS 93 - HB3 SER 100 far 0 74 0 - 9.5-11.7 HB2 LYS 86 - HB3 SER 138 far 0 29 0 - 9.9-10.6 HB3 ARG 140 - HB2 SER 103 far 0 100 0 - 10.0-13.2 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 3 assignments used, quality = 1.00: QE MET 59 + HA ALA 104 OK 100 100 100 100 1.9-3.1 10402=98, 10405/2.1=89...(14) HB2 GLN 111 - HA ALA 104 far 0 97 0 - 7.7-8.1 HB3 GLU 75 - HA MET 68 far 0 37 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 10156 from aliabs.peaks (1.48, 1.29, 18.45 ppm; 4.26 A increased from 3.59 A): 1 out of 2 assignments used, quality = 0.99: HG13 ILE 101 + QB ALA 104 OK 99 99 100 100 3.9-4.2 3.0/9199=80...(18) HG3 LYS 86 - QB ALA 104 far 0 81 0 - 9.0-11.2 Violated in 0 structures by 0.00 A. Peak 10157 from aliabs.peaks (0.88, 3.85, 54.97 ppm; 3.89 A): 2 out of 7 assignments used, quality = 1.00: QG2 ILE 101 + HA ALA 104 OK 99 99 100 100 2.1-2.9 9169=98, 10181/2.1=88...(24) QD1 ILE 101 + HA ALA 104 OK 97 97 100 100 3.3-4.0 3.1/9169=67...(21) QD1 LEU 97 - HA ALA 104 far 0 97 0 - 4.4-5.5 QD1 LEU 64 - HA MET 68 far 0 55 0 - 6.2-6.9 QD1 LEU 64 - HA ALA 104 far 0 90 0 - 6.6-7.8 QD1 LEU 97 - HA MET 68 far 0 61 0 - 8.3-8.7 QG2 ILE 56 - HA MET 68 far 0 65 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 10158 from aliabs.peaks (0.75, 3.85, 54.97 ppm; 5.19 A): 2 out of 7 assignments used, quality = 1.00: QD2 LEU 108 + HA ALA 104 OK 100 100 100 100 4.4-4.7 ~9196=82, ~9196=82...(13) QD1 LEU 108 + HA ALA 104 OK 97 97 100 100 3.5-4.2 9196/2.1=98, ~9201=73...(13) QD1 LEU 72 - HA MET 68 far 0 56 0 - 5.7-5.9 QG2 VAL 73 - HA MET 68 far 0 52 0 - 6.8-6.9 QD2 LEU 108 - HA MET 68 far 0 66 0 - 8.0-8.5 QG2 VAL 73 - HA ALA 104 far 0 87 0 - 9.3-9.8 QD1 LEU 108 - HA MET 68 far 0 62 0 - 9.7-9.9 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 1.9-2.4 9211/2.1=99, ~8927=69...(14) HD3 ARG 109 - HA ALA 105 far 0 96 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 10161 from aliabs.peaks (4.02, 2.95, 38.76 ppm; 4.74 A): 2 out of 5 assignments used, quality = 0.98: HB2 SER 103 + HB2 PHE 106 OK 97 97 100 100 2.7-3.6 10169=100, 10147/1.8=83...(14) HA LYS 24 + HB3 TYR 27 OK 29 33 100 87 3.5-4.7 11314/1.8=42...(6) HB THR 107 - HB2 PHE 106 far 0 100 0 - 5.9-6.3 HA LEU 69 - HB3 PHE 67 far 0 65 0 - 7.3-7.5 HA GLU 37 - HB3 TYR 27 far 0 66 0 - 9.0-10.5 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 2 assignments used, quality = 0.99: HB2 SER 103 + HB3 PHE 106 OK 99 99 100 100 2.0-2.5 10147=98, 1.8/10145=88...(12) HB THR 107 + HB3 PHE 106 OK 61 99 70 89 4.8-5.1 3454/3445=64...(4) Violated in 0 structures by 0.00 A. Peak 10164 from aliabs.peaks (1.15, 4.03, 68.28 ppm; 5.53 A increased from 5.21 A): 2 out of 3 assignments used, quality = 0.97: QG2 THR 92 + HB THR 107 OK 94 95 100 100 5.1-5.5 9197/9203=89...(7) QB ALA 105 + HB THR 107 OK 52 96 55 99 5.8-6.0 4.1/9203=75...(7) HG LEU 64 - HB THR 107 far 0 100 0 - 8.6-9.1 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 2.5-3.0 1.8/9254=81...(16) 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 8 assignments used, quality = 1.00: HA ALA 105 + QD1 LEU 108 OK 100 100 100 100 1.9-2.1 9219=92, 2.1/9221=76...(17) HB3 TRP 88 + QD1 LEU 108 OK 60 65 100 91 3.2-3.5 4.2/9914=44...(12) HB3 PHE 106 - QD1 LEU 108 far 0 76 0 - 6.4-6.7 HD2 ARG 109 - QD1 LEU 108 far 0 95 0 - 7.9-8.7 HB3 ASP 30 - QD1 LEU 72 far 0 57 0 - 8.3-9.5 HA2 GLY 78 - QD1 LEU 72 far 0 77 0 - 8.4-9.7 HB3 TRP 88 - QD1 LEU 72 far 0 62 0 - 9.3-9.5 HB3 ASN 96 - QD1 LEU 108 far 0 89 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 10167 from aliabs.peaks (3.66, 0.76, 26.39 ppm; 3.77 A increased from 3.35 A): 1 out of 5 assignments used, quality = 0.99: HA THR 92 + QD1 LEU 108 OK 99 100 100 99 3.5-3.8 2.9/10553=52, 9018=52...(15) HA2 GLY 94 - QD1 LEU 72 far 0 92 0 - 4.1-4.7 HA ILE 83 - QD1 LEU 108 far 0 97 0 - 6.4-7.2 HA THR 92 - QD1 LEU 72 far 0 98 0 - 6.9-7.2 HA2 GLY 94 - QD1 LEU 108 far 0 96 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 10168 from aliabs.peaks (4.19, 0.77, 26.47 ppm; 4.64 A): 1 out of 6 assignments used, quality = 0.98: HA TRP 88 + QD1 LEU 108 OK 98 98 100 100 2.8-3.6 8932=80, 7063/10553=53...(17) HA TRP 88 - QD1 LEU 72 far 0 100 0 - 6.9-7.2 HA LEU 64 - QD1 LEU 108 far 0 94 0 - 7.3-7.8 HA ILE 101 - QD1 LEU 108 far 0 70 0 - 7.6-8.1 HA THR 102 - QD1 LEU 108 far 0 65 0 - 8.4-9.2 HA PHE 67 - QD1 LEU 72 far 0 93 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 10169 from aliabs.peaks (1.99, 0.76, 26.39 ppm; 3.72 A): 2 out of 9 assignments used, quality = 0.92: QE MET 59 + QD1 LEU 108 OK 85 90 95 99 2.6-4.0 10170/2.1=66...(17) HB3 GLU 90 + QD1 LEU 72 OK 46 92 95 52 3.2-4.3 3.0/8957=22...(6) HB2 GLU 90 - QD1 LEU 72 poor 18 67 55 48 3.7-5.0 3.0/8957=22...(6) HB3 GLU 75 - QD1 LEU 72 far 0 90 0 - 4.2-4.3 HB2 GLN 111 - QD1 LEU 108 far 0 100 0 - 6.1-6.5 HB2 GLU 90 - QD1 LEU 108 far 0 71 0 - 6.4-7.1 HB3 GLU 90 - QD1 LEU 108 far 0 96 0 - 7.4-7.9 QE MET 113 - QD1 LEU 108 far 0 96 0 - 8.2-8.5 QE MET 59 - QD1 LEU 72 far 0 87 0 - 9.1-10.7 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 = 0.52: QE MET 59 + QD2 LEU 108 OK 52 60 100 86 1.9-3.1 10169/2.1=31...(15) HB2 GLN 111 - QD2 LEU 108 far 0 92 0 - 4.0-4.7 QE MET 59 - QG2 VAL 73 far 0 42 0 - 6.6-7.9 HB2 GLN 111 - QG2 VAL 73 far 0 69 0 - 6.9-7.4 HB3 GLU 90 - QG2 VAL 73 far 0 50 0 - 7.0-8.2 QE MET 113 - QG2 VAL 73 far 0 50 0 - 7.4-7.7 HB3 GLU 75 - QG2 VAL 73 far 0 80 0 - 8.0-8.0 HB3 GLU 90 - QD2 LEU 108 far 0 71 0 - 8.2-9.1 QE MET 113 - QD2 LEU 108 far 0 71 0 - 8.4-8.6 HB3 ARG 124 - QG2 VAL 73 far 0 70 0 - 8.6-9.2 HB3 PRO 98 - QD2 LEU 108 far 0 60 0 - 9.2-9.8 HB VAL 63 - QD2 LEU 108 far 0 71 0 - 9.5-10.0 HB ILE 56 - QD2 LEU 108 far 0 99 0 - 9.8-10.9 Violated in 0 structures by 0.00 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 3.5-3.8 8515/2.1=80...(21) QD1 LEU 66 - QD1 LEU 108 far 0 87 0 - 7.3-7.7 QD1 LEU 132 - QD1 LEU 108 far 0 87 0 - 8.3-8.9 QG2 ILE 58 - QD1 LEU 108 far 0 92 0 - 9.5-9.8 QD1 LEU 66 - QD1 LEU 72 far 0 83 0 - 9.6-9.8 QG1 VAL 71 - QD1 LEU 108 far 0 97 0 - 9.6-9.8 Violated in 2 structures by 0.01 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 2.5-2.9 9196=99, 9201/2.1=50...(16) HB3 LEU 97 - QD1 LEU 108 far 0 71 0 - 4.6-5.3 HG LEU 87 - QD1 LEU 72 far 0 72 0 - 5.7-8.2 QG2 THR 99 - QD1 LEU 108 far 0 81 0 - 6.5-7.1 HG LEU 87 - QD1 LEU 108 far 0 76 0 - 6.8-8.1 QG2 THR 102 - QD1 LEU 108 far 0 83 0 - 7.6-8.6 HG LEU 79 - QD1 LEU 108 far 0 83 0 - 8.4-8.9 QG2 THR 99 - QD1 LEU 72 far 0 77 0 - 8.8-10.1 HB3 LEU 97 - QD1 LEU 72 far 0 67 0 - 9.1-9.4 QB ALA 104 - QD1 LEU 72 far 0 97 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 10173 from aliabs.peaks (1.41, 0.76, 26.39 ppm; 4.20 A increased from 3.95 A): 1 out of 9 assignments used, quality = 0.65: HG12 ILE 91 + QD1 LEU 108 OK 65 68 100 96 3.9-4.3 3.0/9944=65...(13) HG12 ILE 91 - QD1 LEU 72 far 0 65 0 - 5.1-5.5 HB2 ARG 109 - QD1 LEU 108 far 0 73 0 - 5.2-6.2 HG3 LYS 93 - QD1 LEU 72 far 0 98 0 - 6.2-7.2 HB VAL 82 - QD1 LEU 108 far 0 78 0 - 6.2-6.7 HB VAL 82 - QD1 LEU 72 far 0 75 0 - 8.0-8.5 HG2 LYS 86 - QD1 LEU 108 far 0 76 0 - 8.8-9.8 HG3 LYS 93 - QD1 LEU 108 far 0 100 0 - 9.0-9.3 HG LEU 116 - QD1 LEU 108 far 0 97 0 - 9.4-10.2 Violated in 2 structures by 0.01 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 0 46 0 - 4.8-4.9 QD1 LEU 66 - QD2 LEU 108 far 0 99 0 - 5.3-5.9 QD1 LEU 66 - QG2 VAL 73 far 0 77 0 - 5.8-6.0 QD1 LEU 132 - QG2 VAL 73 far 0 77 0 - 6.3-6.6 QG1 VAL 71 - QG2 VAL 73 far 0 67 0 - 6.3-6.5 QD2 LEU 79 - QD2 LEU 108 far 0 65 0 - 7.3-7.7 QG1 VAL 71 - QD2 LEU 108 far 0 90 0 - 8.8-9.2 QD1 LEU 132 - QD2 LEU 108 far 0 99 0 - 8.9-9.4 Violated in 20 structures by 0.85 A. Peak 10175 from aliabs.peaks (1.04, 0.76, 23.80 ppm; 3.01 A): 2 out of 13 assignments used, quality = 0.88: QD2 LEU 69 + QD2 LEU 108 OK 72 76 100 95 2.4-3.1 2.1/8473=71, 8477=56...(13) HG13 ILE 91 + QG2 VAL 73 OK 58 58 100 100 2.1-2.7 2.1/8977=56, 3.2/8970=49...(28) QD2 LEU 69 - QG2 VAL 73 far 0 54 0 - 3.6-3.9 HG13 ILE 91 - QD2 LEU 108 far 0 81 0 - 4.5-5.3 HB2 LEU 116 - QG2 VAL 73 far 0 73 0 - 5.0-5.2 QD2 LEU 116 - QG2 VAL 73 far 0 76 0 - 5.9-6.2 QD2 LEU 116 - QD2 LEU 108 far 0 98 0 - 7.5-8.1 HB2 LEU 116 - QD2 LEU 108 far 0 96 0 - 7.6-8.1 QG2 THR 110 - QD2 LEU 108 far 0 100 0 - 7.6-7.9 QG2 THR 110 - QG2 VAL 73 far 0 80 0 - 8.7-9.0 QG2 VAL 53 - QG2 VAL 73 far 0 69 0 - 9.7-10.3 QG2 VAL 53 - QD2 LEU 108 far 0 92 0 - 9.7-10.4 HG3 LYS 114 - QD2 LEU 108 far 0 97 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 10176 from aliabs.peaks (1.01, 3.61, 60.23 ppm; 5.44 A): 1 out of 4 assignments used, quality = 0.97: QD2 LEU 69 + HA ARG 109 OK 97 99 100 98 5.1-5.4 9297/7354=74...(7) HG12 ILE 136 - HA ARG 109 far 5 96 5 - 5.7-6.9 QD1 LEU 116 - HA ARG 109 far 0 99 0 - 6.8-7.2 QD2 LEU 116 - HA ARG 109 far 0 83 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 10177 from aliabs.peaks (3.73, 1.04, 21.00 ppm; 3.62 A): 0 out of 3 assignments used, quality = 0.00: HA THR 107 - QG2 THR 110 far 0 89 0 - 4.4-4.7 HA LEU 108 - QG2 THR 110 far 0 99 0 - 6.6-6.8 HA ILE 136 - QG2 THR 110 far 0 81 0 - 7.7-8.9 Violated in 20 structures by 0.83 A. Peak 10178 from aliabs.peaks (7.33, 4.66, 57.53 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.87: QD TYR 115 + HA GLN 111 OK 87 89 100 99 2.7-3.8 2.2/10179=60...(10) QD PHE 43 - HA GLN 111 far 0 85 0 - 9.8-11.5 Violated in 0 structures by 0.00 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 2.5-3.2 2.2/10178=86, 9343=77...(13) Violated in 0 structures by 0.00 A. Peak 10180 from aliabs.peaks (1.04, 4.66, 57.53 ppm; 4.71 A increased from 4.43 A): 2 out of 6 assignments used, quality = 1.00: QG2 THR 110 + HA GLN 111 OK 100 100 100 100 3.7-4.6 3603/2.9=78, 9293=74...(21) HG3 LYS 114 + HA GLN 111 OK 88 98 90 100 3.6-5.4 10267=78, 2.9/3741=75...(13) QD2 LEU 69 - HA GLN 111 far 0 71 0 - 5.1-5.7 QG2 VAL 53 - HA GLN 111 far 0 89 0 - 7.0-8.0 QD2 LEU 116 - HA GLN 111 far 0 97 0 - 7.2-8.2 HB2 LEU 116 - HA GLN 111 far 0 97 0 - 7.4-8.0 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 3.9-4.8 11244=95, 11014/2.9=87...(12) QD2 LEU 79 - HA GLN 111 far 0 96 0 - 6.9-7.5 QD1 ILE 56 - HA GLN 111 far 0 100 0 - 8.5-10.0 HB3 LEU 116 - HA GLN 111 far 0 73 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 10183 from aliabs.peaks (0.79, 3.41, 38.88 ppm; 5.24 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 79 + HB3 TYR 112 OK 99 99 100 100 2.2-2.8 8719/2.7=94, 2.1/8727=82...(17) QG2 VAL 73 + HB3 TYR 112 OK 85 85 100 100 4.2-4.5 8553/2.7=75, ~8551=67...(11) QD1 LEU 108 - HB3 TYR 112 far 0 65 0 - 6.2-6.8 QD1 ILE 136 - HB3 TYR 112 far 0 90 0 - 6.7-7.3 QG2 THR 74 - HB3 TYR 112 far 0 99 0 - 7.9-8.2 QD2 LEU 95 - HB3 TYR 112 far 0 100 0 - 8.1-8.9 QG1 VAL 80 - HB3 TYR 112 far 0 92 0 - 9.0-9.9 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 2.4-3.1 4.6/10223=62, 9381=62...(14) H TYR 117 - HA TYR 112 far 0 100 0 - 5.5-6.5 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 3.0-3.9 2.7/10257=62...(10) QE TYR 115 - HA MET 113 far 0 95 0 - 7.6-7.8 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 4.3-4.7 9387=68, 3.9/10257=61...(7) Violated in 0 structures by 0.00 A. Peak 10187 from aliabs.peaks (6.95, 2.00, 15.64 ppm; 5.53 A increased from 4.92 A): 1 out of 1 assignment used, quality = 0.66: QD TYR 112 + QE MET 113 OK 66 71 100 94 5.1-5.6 4.9/3722=68...(5) Violated in 2 structures by 0.00 A. Peak 10188 from aliabs.peaks (6.84, 2.00, 15.64 ppm; 5.90 A increased from 5.25 A): 1 out of 1 assignment used, quality = 0.99: HZ2 TRP 88 + QE MET 113 OK 99 100 100 99 5.5-5.8 10039/11045=75...(7) Violated in 0 structures by 0.00 A. Peak 10189 from aliabs.peaks (6.56, 2.00, 15.64 ppm; 5.23 A increased from 4.18 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 117 + QE MET 113 OK 100 100 100 100 4.8-5.3 9571/9330=90...(6) Violated in 2 structures by 0.00 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 - 7.7-8.0 Violated in 20 structures by 2.76 A. Peak 10191 from aliabs.peaks (0.76, 2.75, 32.75 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.95: QD1 ILE 136 + HG3 MET 113 OK 95 95 100 100 3.8-4.5 9331/3727=99...(15) QG2 VAL 73 - HG3 MET 113 far 0 97 0 - 7.6-8.3 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 5 assignments used, quality = 1.00: QD1 ILE 136 + HG2 MET 113 OK 100 100 100 100 5.0-5.6 10341/3.3=99...(13) QD1 LEU 79 + HG2 MET 113 OK 83 83 100 100 5.0-5.8 2.1/9326=100...(25) QG1 VAL 80 - HG2 MET 113 far 0 63 0 - 8.5-9.2 QG2 VAL 73 - HG2 MET 113 far 0 99 0 - 8.6-9.2 QG2 THR 74 - HG2 MET 113 far 0 81 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 10193 from aliabs.peaks (3.84, 2.75, 32.75 ppm; 6.51 A): 2 out of 4 assignments used, quality = 0.78: HA THR 110 + HG3 MET 113 OK 63 63 100 100 5.2-5.9 9337/3727=87, ~9333=69...(18) HA GLN 133 + HG3 MET 113 OK 40 100 40 99 6.6-7.1 9666/9670=90...(3) HD2 PRO 118 - HG3 MET 113 far 10 97 10 - 6.7-7.4 HB2 SER 127 - HG3 MET 113 far 0 100 0 - 8.6-10.3 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 3 assignments used, quality = 0.99: HA THR 110 + HG2 MET 113 OK 99 99 100 100 5.6-5.8 9337/3.3=99, 3591/3.0=98...(16) HA GLN 133 - HG2 MET 113 far 0 85 0 - 7.6-8.1 HB2 SER 127 - HG2 MET 113 far 0 81 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 10197 from aliabs.peaks (7.34, 4.00, 58.65 ppm; 5.11 A): 1 out of 3 assignments used, quality = 0.28: H GLY 77 + HA GLU 75 OK 28 28 100 98 3.8-4.1 6820/3.6=79, 8683=64...(5) QD PHE 43 - HA LYS 114 far 0 100 0 - 9.5-10.9 H GLU 81 - HA GLU 75 far 0 31 0 - 9.9-10.3 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 1 assignment used, quality = 1.00: QE TYR 115 + HA LYS 114 OK 100 100 100 100 5.0-5.5 9353/3.0=87, 9311/3.0=85...(17) 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 2.0-2.5 10260/1.8=77...(26) QD PHE 43 - HB2 LYS 114 far 0 73 0 - 8.9-10.0 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 2.4-2.7 9353=95, 2.2/10258=93...(28) 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 1 assignment used, quality = 1.00: QD TYR 115 + HB3 LYS 114 OK 100 100 100 100 2.8-3.9 10258/1.8=77, 4726=74...(28) 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 2.7-3.7 2.2/10260=86...(25) Violated in 0 structures by 0.00 A. Peak 10203 from aliabs.peaks (7.31, 1.05, 24.49 ppm; 5.44 A increased from 4.58 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 115 + HG3 LYS 114 OK 100 100 100 100 4.6-5.3 10262/1.8=90...(35) QE PHE 106 - HG3 LYS 114 far 0 68 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 10204 from aliabs.peaks (7.14, 1.05, 24.49 ppm; 5.31 A): 0 out of 2 assignments used, quality = 0.00: QD TYR 117 - HG3 LYS 114 far 5 100 5 - 5.6-7.0 QD PHE 106 - HG3 LYS 114 far 0 89 0 - 9.2-10.4 Violated in 20 structures by 1.18 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 2.9-4.9 9340/1.8=89, 3741/3.6=86...(16) Violated in 0 structures by 0.00 A. Peak 10206 from aliabs.peaks (7.16, 1.42, 29.04 ppm; 4.66 A increased from 4.38 A): 1 out of 2 assignments used, quality = 0.92: QE TYR 115 + HD2 LYS 114 OK 92 92 100 100 3.1-4.7 8140/3.0=73, 8139/3.0=73...(22) QD TYR 117 - HD2 LYS 114 far 0 78 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 10207 from aliabs.peaks (7.32, 1.42, 29.04 ppm; 5.80 A increased from 4.64 A): 1 out of 1 assignment used, quality = 0.95: QD TYR 115 + HD2 LYS 114 OK 95 95 100 100 4.6-5.7 2.2/9342=96...(27) Violated in 0 structures by 0.00 A. Peak 10208 from aliabs.peaks (7.17, 4.53, 60.60 ppm; 5.23 A increased from 4.92 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 115 + HA TYR 115 OK 99 99 100 100 4.7-5.0 2.2/3835=98, 5.7=79...(11) Violated in 0 structures by 0.00 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 3.4-4.7 2.2/8139=92...(22) QE PHE 106 - HE3 LYS 114 far 0 83 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 10210 from aliabs.peaks (2.27, 2.76, 41.80 ppm; 3.55 A): 4 out of 11 assignments used, quality = 0.99: HG3 GLU 90 + HE2 LYS 76 OK 88 95 100 92 2.2-3.6 10073=28, 3.0/10276=22...(17) HG3 GLU 90 + HE3 LYS 76 OK 83 99 90 94 2.0-4.5 10073=27, 1.8/10073=23...(17) HG2 GLU 90 + HE3 LYS 76 OK 65 98 75 89 2.0-6.1 10073=30, 1.8/10073=21...(14) HG2 GLU 90 + HE2 LYS 76 OK 24 94 30 87 2.4-4.7 3.0/10276=22...(14) HG3 GLU 75 - HE2 LYS 76 far 3 65 5 - 3.8-5.8 HG3 GLU 75 - HE3 LYS 76 far 0 70 0 - 4.7-6.7 HG2 GLU 37 - HB2 ASP 41 far 0 54 0 - 6.1-7.6 HG3 GLU 81 - HE3 LYS 76 far 0 60 0 - 6.7-9.9 HB3 MET 113 - HE2 LYS 114 far 0 99 0 - 7.3-9.3 HG2 MET 113 - HE2 LYS 114 far 0 95 0 - 8.2-9.2 HG3 GLU 81 - HE2 LYS 76 far 0 55 0 - 8.3-10.2 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 14 assignments used, quality = 0.99: HB2 GLU 90 + HE2 LYS 76 OK 79 93 100 85 2.0-3.6 1.8/11642=24...(15) HB2 GLU 90 + HE3 LYS 76 OK 73 97 85 88 2.0-4.8 8898/8900=21...(14) HB3 GLU 90 + HE2 LYS 76 OK 69 97 85 84 2.2-4.2 11642=25, 11642/1.8=21...(14) HB3 GLU 90 + HE3 LYS 76 OK 68 100 80 85 2.6-5.4 11642/1.8=25, 11642=21...(14) HB3 GLU 37 - HB2 ASP 41 far 0 79 0 - 4.0-5.0 HB2 GLN 111 - HE2 LYS 114 far 0 95 0 - 4.8-8.7 HB2 GLU 37 - HB2 ASP 41 far 0 75 0 - 5.3-6.0 HB3 GLU 75 - HE2 LYS 76 far 0 55 0 - 5.9-7.4 HB3 GLU 75 - HE3 LYS 76 far 0 60 0 - 6.2-8.1 QE MET 113 - HE2 LYS 114 far 0 100 0 - 6.7-8.2 HB3 LYS 34 - HB2 ASP 41 far 0 64 0 - 8.0-8.9 QE MET 59 - HE2 LYS 114 far 0 100 0 - 8.2-11.6 HB ILE 56 - HE2 LYS 114 far 0 83 0 - 8.7-11.6 HG3 PRO 52 - HE2 LYS 114 far 0 99 0 - 9.0-13.1 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 3 assignments used, quality = 1.00: QE MET 46 + HA TYR 115 OK 100 100 100 100 1.8-1.9 10488=99, 10482/2.9=47...(16) HG2 MET 46 - HA TYR 115 far 0 89 0 - 5.1-5.5 HB3 PRO 118 - HA TYR 115 far 0 100 0 - 7.4-8.5 Violated in 0 structures by 0.00 A. Peak 10213 from aliabs.peaks (1.44, 4.53, 60.60 ppm; 6.01 A): 1 out of 3 assignments used, quality = 0.96: HB3 LYS 114 + HA TYR 115 OK 96 96 100 100 4.2-5.0 7421/3.0=93, ~7420=85...(12) HB3 LEU 66 - HA TYR 115 far 0 71 0 - 6.7-7.7 HD2 LYS 114 - HA TYR 115 far 0 87 0 - 6.9-8.1 Violated in 0 structures by 0.00 A. Peak 10214 from aliabs.peaks (1.03, 4.53, 60.60 ppm; 4.70 A): 2 out of 7 assignments used, quality = 1.00: QG2 VAL 53 + HA TYR 115 OK 100 100 100 100 3.1-4.0 10699/10488=90...(11) QD2 LEU 116 + HA TYR 115 OK 70 100 70 100 4.3-5.1 9377/2.9=77...(26) QD1 LEU 116 - HA TYR 115 far 0 76 0 - 5.9-6.2 HB2 LEU 116 - HA TYR 115 far 0 68 0 - 6.0-6.2 HG3 LYS 114 - HA TYR 115 far 0 71 0 - 6.4-6.6 QD2 LEU 69 - HA TYR 115 far 0 98 0 - 6.9-7.7 QG2 THR 110 - HA TYR 115 far 0 92 0 - 8.3-8.6 Violated in 0 structures by 0.00 A. Peak 10215 from aliabs.peaks (4.06, 2.95, 41.12 ppm; 6.49 A increased from 5.46 A): 1 out of 1 assignment used, quality = 0.81: HA VAL 53 + HB2 TYR 115 OK 81 81 100 100 5.6-6.5 10485/10482=83, ~8236=80...(17) Violated in 0 structures by 0.00 A. Peak 10216 from aliabs.peaks (1.44, 2.69, 41.12 ppm; 5.64 A): 2 out of 3 assignments used, quality = 0.93: HB3 LYS 114 + HB3 TYR 115 OK 81 90 90 100 5.3-6.1 10260/2.5=82...(16) HB3 LEU 66 + HB3 TYR 115 OK 60 60 100 100 4.8-5.8 3.1/9858=89, ~9898=70...(25) HD2 LYS 114 - HB3 TYR 115 far 0 93 0 - 7.8-9.1 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 3.9-5.2 2.1/9377=99...(24) QG2 VAL 53 + HB3 TYR 115 OK 73 73 100 100 2.2-4.7 ~9834=76, 9355/4.5=76...(17) QD2 LEU 69 + HB3 TYR 115 OK 25 90 35 81 4.4-7.0 8478/9858=60...(5) QD1 LEU 29 - HB3 TYR 115 far 0 68 0 - 8.4-9.6 HB2 LEU 39 - HB3 TYR 115 far 0 73 0 - 9.8-11.4 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 2.3-4.2 9858=97, 9898/1.8=93...(23) QD1 LEU 132 - HB3 TYR 115 far 0 98 0 - 9.9-11.7 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 3 assignments used, quality = 0.99: QD TYR 115 + QD1 LEU 116 OK 95 95 100 100 4.6-5.4 2.5/10224=78...(22) H PHE 67 + QD1 LEU 116 OK 90 90 100 100 4.2-4.6 3.6/9372=77...(16) QD PHE 43 - QD1 LEU 116 far 0 76 0 - 6.6-7.2 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 3.8-4.1 4.0/9399=65...(13) H LEU 42 - QD1 LEU 116 far 0 98 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 10222 from aliabs.peaks (6.83, 1.03, 24.44 ppm; 6.02 A increased from 4.82 A): 1 out of 2 assignments used, quality = 0.83: QD PHE 67 + QD2 LEU 116 OK 83 99 100 84 5.7-6.1 8524/11092=65...(5) HZ2 TRP 88 - QD2 LEU 116 far 0 99 0 - 9.4-10.1 Violated in 1 structures by 0.00 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 2.7-3.3 9300/2.1=57, 9301=54...(16) HA3 GLY 94 - QD1 LEU 116 far 0 65 0 - 8.8-9.5 HA MET 46 - QD1 LEU 116 far 0 81 0 - 9.9-10.4 HA LEU 29 - QD1 LEU 116 far 0 92 0 - 9.9-10.6 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 = 0.99: HB2 TYR 115 + QD1 LEU 116 OK 99 99 100 100 3.9-4.7 10290/2.1=72...(24) HB2 TYR 119 - QD1 LEU 116 far 0 78 0 - 5.5-6.1 HB3 PHE 67 - QD1 LEU 116 far 0 99 0 - 5.9-6.3 HA VAL 71 - QD1 LEU 116 far 0 81 0 - 6.2-6.8 HB2 ASP 30 - QD1 LEU 116 far 0 95 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 10225 from aliabs.peaks (2.95, 1.03, 24.44 ppm; 4.47 A): 2 out of 3 assignments used, quality = 1.00: HB2 TYR 115 + QD2 LEU 116 OK 100 100 100 100 2.9-3.6 1.8/9377=87...(25) HB2 TYR 119 + QD2 LEU 116 OK 98 98 100 100 3.8-4.0 2.7/11087=71...(11) HB3 PHE 67 - QD2 LEU 116 far 0 99 0 - 6.2-6.7 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 = 0.78: HA TYR 70 + QD2 LEU 116 OK 78 78 100 100 4.3-5.0 9371/2.1=86, 3.0/9376=78...(18) HA PRO 118 - QD2 LEU 116 far 0 63 0 - 7.9-8.0 HA ILE 56 - QD2 LEU 116 far 0 85 0 - 7.9-8.7 Violated in 3 structures by 0.01 A. Peak 10227 from aliabs.peaks (0.78, 1.01, 27.97 ppm; 4.32 A increased from 3.64 A): 1 out of 10 assignments used, quality = 0.98: QG2 VAL 73 + QD1 LEU 116 OK 98 99 100 99 3.8-4.2 8595/10296=58...(12) QG2 THR 74 - QD1 LEU 116 far 0 85 0 - 4.7-5.4 QD1 LEU 79 - QD1 LEU 116 far 0 87 0 - 5.0-5.5 QD2 LEU 95 - QD1 LEU 116 far 0 90 0 - 5.1-5.5 QD2 LEU 108 - QD1 LEU 116 far 0 78 0 - 5.5-6.0 QD2 LEU 72 - QD1 LEU 116 far 0 97 0 - 6.5-6.9 QD1 LEU 108 - QD1 LEU 116 far 0 90 0 - 6.9-7.4 QD1 LEU 72 - QD1 LEU 116 far 0 97 0 - 7.8-8.2 QD2 LEU 126 - QD1 LEU 116 far 0 68 0 - 8.2-9.9 QD1 ILE 136 - QD1 LEU 116 far 0 100 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 10228 from aliabs.peaks (1.18, 1.01, 27.97 ppm; 4.37 A increased from 3.49 A): 1 out of 8 assignments used, quality = 1.00: QD1 LEU 69 + QD1 LEU 116 OK 100 100 100 100 4.1-4.3 8595/10227=58...(28) QD1 LEU 26 - QD1 LEU 116 far 0 90 0 - 5.3-6.0 HB2 LEU 72 - QD1 LEU 116 far 0 100 0 - 7.3-7.9 HB3 LEU 108 - QD1 LEU 116 far 0 97 0 - 7.4-7.9 QG2 THR 92 - QD1 LEU 116 far 0 76 0 - 7.6-8.1 HG12 ILE 56 - QD1 LEU 116 far 0 99 0 - 7.8-10.6 HG13 ILE 56 - QD1 LEU 116 far 0 85 0 - 7.8-10.2 HG2 LYS 76 - QD1 LEU 116 far 0 92 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 10229 from aliabs.peaks (1.89, 1.01, 27.97 ppm; 3.84 A): 2 out of 7 assignments used, quality = 0.95: HB3 LEU 69 + QD1 LEU 116 OK 88 89 100 99 1.9-2.2 9378/2.1=51...(23) HG LEU 69 + QD1 LEU 116 OK 62 63 100 99 3.4-3.7 2.1/10296=60...(26) HB3 GLN 111 - QD1 LEU 116 far 0 97 0 - 5.5-6.4 QE MET 68 - QD1 LEU 116 far 0 65 0 - 6.6-6.9 HB2 MET 59 - QD1 LEU 116 far 0 73 0 - 8.8-11.3 HB3 LYS 76 - QD1 LEU 116 far 0 60 0 - 9.0-9.7 HB3 LEU 126 - QD1 LEU 116 far 0 65 0 - 9.4-10.7 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 1.8-1.9 9392=100, 2.1/9391=76...(23) HG2 LYS 123 - QD2 LEU 116 far 0 98 0 - 6.7-7.6 QD1 ILE 91 - QD2 LEU 116 far 0 99 0 - 8.5-8.8 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 - 6.8-7.6 HB3 LEU 26 - QD2 LEU 116 far 0 100 0 - 7.3-8.3 HB VAL 71 - QD2 LEU 116 far 0 76 0 - 7.5-8.0 HB3 LEU 64 - QD2 LEU 116 far 0 93 0 - 7.7-9.1 HG2 ARG 124 - QD2 LEU 116 far 0 96 0 - 8.0-8.8 HB2 MET 68 - QD2 LEU 116 far 0 60 0 - 8.4-8.8 HB2 LEU 95 - QD2 LEU 116 far 0 76 0 - 9.1-9.7 HB2 PRO 57 - QD2 LEU 116 far 0 92 0 - 9.3-10.1 HG3 ARG 49 - QD2 LEU 116 far 0 63 0 - 9.4-10.6 Violated in 20 structures by 1.40 A. Peak 10232 from aliabs.peaks (2.41, 1.03, 24.44 ppm; 5.24 A increased from 4.93 A): 1 out of 5 assignments used, quality = 0.96: QE MET 46 + QD2 LEU 116 OK 96 97 100 100 4.7-5.1 10701/8143=78...(16) HG2 MET 46 - QD2 LEU 116 far 0 97 0 - 5.6-7.0 HB3 PRO 118 - QD2 LEU 116 far 0 100 0 - 8.1-8.4 HG2 MET 68 - QD2 LEU 116 far 0 83 0 - 8.2-8.6 HB ILE 91 - QD2 LEU 116 far 0 100 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 10233 from aliabs.peaks (2.41, 1.40, 26.69 ppm; 5.88 A): 4 out of 7 assignments used, quality = 1.00: QE MET 46 + HG LEU 116 OK 96 97 100 100 5.3-6.0 10232/2.1=90...(10) QE MET 46 + HG2 ARG 49 OK 90 91 100 99 4.6-5.0 10491=87, 10693/3.0=68...(7) HG2 MET 46 + HG2 ARG 49 OK 88 91 100 98 4.9-6.1 4.1/8195=78...(5) HB3 PRO 118 + HG2 ARG 49 OK 81 95 85 100 4.9-6.7 ~11511=70, ~10983=65...(19) HG3 GLN 47 - HG2 ARG 49 far 0 87 0 - 6.3-7.3 HG2 GLN 47 - HG2 ARG 49 far 0 87 0 - 7.0-8.3 HG2 MET 46 - HG LEU 116 far 0 97 0 - 7.2-9.0 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 3.5-4.5 9426/1.8=98, 9427/4.3=79...(12) QD TYR 117 + HB3 PRO 118 OK 65 83 100 79 3.3-5.0 ~11703=58, 9425/2.3=33 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 = 0.95: QD PHE 45 + HA TYR 119 OK 95 96 100 100 3.8-4.7 2.2/9428=91, 3.8/9429=70...(9) Violated in 0 structures by 0.00 A. Peak 10237 from aliabs.peaks (3.69, 4.19, 60.27 ppm; 5.53 A): 1 out of 3 assignments used, quality = 0.81: HA ILE 91 + HA TRP 88 OK 81 81 100 100 5.0-5.4 2.9/7046=96, 3.0/2953=94...(12) HA THR 92 - HA TRP 88 far 0 65 0 - 6.0-6.8 HA ILE 83 - HA TRP 88 far 0 89 0 - 6.1-6.4 Violated in 0 structures by 0.00 A. Peak 10239 from aliabs.peaks (0.93, 4.19, 60.27 ppm; 4.70 A increased from 4.43 A): 1 out of 3 assignments used, quality = 0.87: QG2 ILE 91 + HA TRP 88 OK 87 87 100 100 3.7-4.5 2.1/2953=91, 8976=80...(19) HB2 LEU 108 - HA TRP 88 far 10 100 10 - 4.9-5.8 QG1 VAL 53 - HA PHE 38 far 0 37 0 - 9.6-10.7 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 = 1.00: HA PRO 118 + HB2 CYS 121 OK 100 100 100 100 2.5-4.4 9416=97, 9415/1.8=88 HA3 GLY 78 - HB2 CYS 121 far 0 89 0 - 7.5-9.9 Violated in 0 structures by 0.00 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 3.2-5.2 9415=98, 10315/1.8=95...(4) HA3 GLY 78 - HB3 CYS 121 far 0 76 0 - 7.4-9.7 Violated in 0 structures by 0.00 A. Peak 10243 from aliabs.peaks (7.02, 1.53, 29.51 ppm; 5.60 A): 1 out of 1 assignment used, quality = 0.92: HZ PHE 45 + HB2 GLU 122 OK 92 92 100 100 2.9-5.4 10322/1.8=92...(17) Violated in 0 structures by 0.00 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 3.7-5.9 2.2/9444=93...(16) 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 3.0-5.9 2.2/9445=99...(18) 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 3.3-4.7 2.2/10321=96, ~9446=72...(15) QD PHE 38 - HB3 GLU 122 far 0 73 0 - 8.8-11.1 Violated in 0 structures by 0.00 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 3.7-4.5 2.2/10322=71...(15) QD TYR 70 - HB3 GLU 122 far 0 65 0 - 8.0-10.2 Violated in 0 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 = 0.98: QG1 VAL 73 + QD1 LEU 126 OK 98 98 100 99 3.4-3.9 8569/9493=47, 8587=46...(13) Violated in 0 structures by 0.00 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 - 5.3-5.5 Violated in 20 structures by 1.18 A. Peak 10251 from aliabs.peaks (2.01, 4.15, 56.34 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.83: HB3 ARG 124 + HA LEU 126 OK 83 93 90 99 4.4-5.1 11081/4270=59...(9) Violated in 4 structures by 0.05 A. Peak 10252 from aliabs.peaks (2.27, 4.15, 56.34 ppm; 6.58 A increased from 5.27 A): 1 out of 4 assignments used, quality = 0.89: HG3 GLU 120 + HA LEU 126 OK 89 92 100 97 6.2-6.5 10340/3.0=63...(11) HG2 GLU 120 - HA LEU 126 far 0 98 0 - 7.1-7.8 HG3 GLU 81 - HA LEU 126 far 0 85 0 - 8.4-9.5 HG2 GLU 131 - HA LEU 126 far 0 100 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 10253 from aliabs.peaks (4.28, 0.65, 24.26 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: HA3 GLY 78 + QD1 LEU 126 OK 100 100 100 100 1.9-2.5 1.8/10256=67, 8711=55...(17) HA PRO 118 - QD1 LEU 126 far 0 85 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 10254 from aliabs.peaks (3.32, 0.65, 24.26 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.99: HD2 ARG 124 + QD1 LEU 126 OK 99 99 100 100 2.1-3.8 1.8/10255=72...(19) HD3 ARG 109 - QD1 LEU 126 far 0 100 0 - 9.8-11.9 Violated in 0 structures by 0.00 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 2.7-4.3 9480=88, 1.8/10254=81...(18) HA VAL 73 - QD1 LEU 126 far 0 87 0 - 5.8-6.1 HB3 TYR 117 - QD1 LEU 126 far 0 100 0 - 8.5-9.8 Violated in 1 structures by 0.00 A. Peak 10256 from aliabs.peaks (3.09, 0.65, 24.26 ppm; 3.57 A): 1 out of 2 assignments used, quality = 0.99: HA2 GLY 78 + QD1 LEU 126 OK 99 99 100 100 1.9-2.2 1.8/10253=77, 8704=63...(20) HA TYR 119 - QD1 LEU 126 far 0 85 0 - 7.9-9.0 Violated in 0 structures by 0.00 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 2.0-3.1 1.8/10676=61...(26) HB VAL 71 - QD1 LEU 126 far 0 93 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 10258 from aliabs.peaks (3.53, 0.65, 24.26 ppm; 4.91 A increased from 4.62 A): 1 out of 1 assignment used, quality = 0.99: HA2 GLY 77 + QD1 LEU 126 OK 99 99 100 99 3.2-4.7 3.6/9497=71, 3.0/8673=67...(9) Violated in 0 structures by 0.00 A. Peak 10259 from aliabs.peaks (4.62, 0.65, 24.26 ppm; 4.76 A increased from 4.48 A): 1 out of 2 assignments used, quality = 0.96: HA ARG 124 + QD1 LEU 126 OK 96 96 100 100 4.4-4.8 3.0/9495=84, 10672=75...(18) HA PRO 129 - QD1 LEU 126 far 0 92 0 - 8.6-9.4 Violated in 1 structures by 0.00 A. Peak 10260 from aliabs.peaks (8.33, 0.79, 22.25 ppm; 4.06 A): 3 out of 10 assignments used, quality = 0.92: H GLY 78 + QG2 THR 74 OK 68 91 75 100 4.2-4.5 8692/3.2=69, 3.0/8705=54...(14) H GLY 78 + QD2 LEU 126 OK 63 63 100 100 3.4-4.2 8701/2.1=75, 3.0/8710=60...(24) H VAL 71 + QD2 LEU 72 OK 33 96 35 100 4.3-4.5 3.4/2141=68...(16) H VAL 71 - QG2 THR 74 far 0 86 0 - 4.4-4.7 H VAL 71 - QD2 LEU 95 far 0 51 0 - 5.2-5.5 H GLY 78 - QD1 LEU 79 far 0 72 0 - 6.4-6.5 H GLY 78 - QG1 VAL 80 far 0 45 0 - 7.3-7.5 H VAL 71 - QD1 LEU 79 far 0 68 0 - 8.3-8.9 H VAL 71 - QD2 LEU 126 far 0 59 0 - 8.3-9.9 H GLY 78 - QD2 LEU 72 far 0 99 0 - 8.5-8.7 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 2.4-2.9 2.1/8747=96...(13) HB3 LEU 126 + HB2 SER 127 OK 45 73 100 61 3.4-4.9 7585/4.0=45, 10262/1.8=28 HB2 ARG 124 - HB2 SER 127 far 0 71 0 - 8.0-9.7 HB3 LYS 76 - HB2 SER 127 far 0 78 0 - 9.5-10.4 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 2 assignments used, quality = 0.97: HB VAL 80 + HB3 SER 127 OK 92 92 100 100 2.8-3.1 2.1/9521=95...(10) HB3 LEU 126 + HB3 SER 127 OK 60 89 95 71 4.9-5.8 7585/4.0=60, 10261/1.8=26 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 4.5-4.6 2.3/4347=97, 2.3/4349=96...(34) HB2 GLN 133 - HA ASN 128 far 0 90 0 - 9.5-9.9 HB3 GLN 133 - HA ASN 128 far 0 92 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 10264 from aliabs.peaks (2.08, 2.80, 39.64 ppm; 6.20 A increased from 5.22 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 129 + HB2 ASN 128 OK 100 100 100 100 6.0-6.1 2.3/9519=99, 3.0/9526=98...(38) HB2 GLU 131 - HB2 ASN 128 far 0 100 0 - 6.6-6.7 Violated in 0 structures by 0.00 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 3.1-4.1 2.1/8747=89...(16) QD2 LEU 126 - HB2 SER 127 far 0 100 0 - 5.7-6.3 QD1 LEU 79 - HB2 SER 127 far 0 97 0 - 6.7-8.0 QG2 THR 74 - HB2 SER 127 far 0 97 0 - 7.0-8.5 Violated in 0 structures by 0.00 A. Peak 10266 from aliabs.peaks (0.81, 4.00, 64.70 ppm; 4.40 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 80 + HB3 SER 127 OK 100 100 100 100 3.2-3.6 2.1/9951=83...(17) QD2 LEU 126 - HB3 SER 127 far 0 100 0 - 6.9-7.1 QD1 LEU 79 - HB3 SER 127 far 0 99 0 - 7.2-7.7 QG2 THR 74 - HB3 SER 127 far 0 99 0 - 8.3-8.8 Violated in 0 structures by 0.00 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 2.8-3.0 1.8/10269=66, 9584=64...(10) HB2 PRO 118 - HA PRO 129 far 0 83 0 - 9.0-10.3 HB ILE 136 - HA PRO 129 far 0 92 0 - 9.1-9.4 HB3 GLU 122 - HA PRO 129 far 0 100 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 10268 from aliabs.peaks (1.38, 4.63, 65.40 ppm; 5.37 A increased from 4.77 A): 1 out of 1 assignment used, quality = 1.00: HG LEU 132 + HA PRO 129 OK 100 100 100 100 4.9-5.2 2.1/10270=98...(9) Violated in 0 structures by 0.00 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 3.4-3.6 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 2.9-3.3 9591=99, 3.2/10267=54...(10) 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 5.0-5.0 2.1/10270=97...(13) Violated in 0 structures by 0.00 A. Peak 10272 from aliabs.peaks (2.19, 3.00, 39.64 ppm; 5.19 A increased from 4.88 A): 1 out of 1 assignment used, quality = 0.92: HG2 PRO 129 + HB3 ASN 128 OK 92 92 100 100 5.0-5.1 2.3/9507=100...(38) Violated in 0 structures by 0.00 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 4.3-4.5 9591/2.3=96...(11) 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 3.3-3.4 1.8/10275=79...(50) HB2 ASN 130 - HD2 PRO 129 far 0 96 0 - 7.1-7.2 Violated in 0 structures by 0.00 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 3.8-3.9 9507/1.8=89...(44) Violated in 0 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 = 0.92: QE TYR 117 + HA PRO 129 OK 92 95 100 97 2.6-2.9 9409=48, 9571/9591=44...(11) Violated in 0 structures by 0.00 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 = 0.68: QE TYR 117 + HD3 PRO 129 OK 68 68 100 100 5.9-6.4 10276/3.6=88...(7) Violated in 0 structures by 0.00 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 6.0-6.3 ~10276=95, ~9530=92...(13) QD TYR 27 + HB3 LYS 36 OK 61 61 100 100 2.5-4.2 ~9779=83, ~10813=80...(39) H LYS 36 + HB3 LYS 36 OK 56 56 100 100 3.5-3.6 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 4.8-4.9 9519/1.8=98...(43) HB3 ASN 139 - HB3 LYS 86 far 0 55 0 - 6.3-8.4 HB3 ASN 84 - HB3 LYS 86 far 0 45 0 - 7.1-8.6 HB2 ASN 130 - HG2 PRO 129 far 0 95 0 - 7.1-7.1 HB2 ASN 139 - HB3 LYS 86 far 0 43 0 - 7.1-8.8 Violated in 0 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 = 0.39: HB2 ASP 40 + HB3 LYS 36 OK 39 68 100 57 4.1-4.6 10817/4.5=25, ~6272=13...(8) HB2 ASN 128 - HB2 PRO 129 far 0 98 0 - 6.0-6.1 HB2 ASN 130 - HB2 PRO 129 far 0 97 0 - 6.2-6.3 HB3 ASP 41 - HB3 LYS 36 far 0 68 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 10284 from aliabs.peaks (2.97, 2.09, 31.98 ppm; 6.80 A): 2 out of 3 assignments used, quality = 0.94: HB3 TYR 27 + HB3 LYS 36 OK 77 77 100 100 4.4-5.9 11208/3.0=87, ~10970=83...(20) HB3 ASN 128 + HB2 PRO 129 OK 73 73 100 100 5.4-5.5 9527/2.3=99, 9525/3.0=99...(39) HB3 PHE 67 - HB3 LYS 36 far 0 58 0 - 9.6-10.4 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 3 assignments used, quality = 0.00: HG2 MET 11 - HA HIS 10 far 0 73 0 - 5.2-6.7 HG2 GLN 133 - HA ASN 130 far 0 100 0 - 5.6-5.9 HG3 GLN 133 - HA ASN 130 far 0 99 0 - 6.5-6.7 Violated in 20 structures by 1.07 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 = 1.00: HB2 SER 127 + HG3 GLU 131 OK 100 100 100 100 3.6-4.4 9501=100, ~2232=93...(12) HA GLN 133 - HG3 GLU 131 far 0 100 0 - 7.8-8.0 Violated in 0 structures by 0.00 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 6.8-6.8 10403/3.6=96...(5) Violated in 10 structures by 0.00 A. Peak 10290 from aliabs.peaks (0.80, 2.09, 30.00 ppm; 4.50 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 80 + HB2 GLU 131 OK 100 100 100 100 3.2-3.4 9557/1.8=78...(21) QD1 ILE 136 - HB2 GLU 131 far 0 63 0 - 7.0-7.1 QD1 LEU 79 - HB2 GLU 131 far 0 100 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 10291 from aliabs.peaks (0.92, 2.09, 30.00 ppm; 4.42 A increased from 4.16 A): 1 out of 6 assignments used, quality = 0.90: QG2 VAL 80 + HB2 GLU 131 OK 90 90 100 100 4.2-4.3 2.1/10404=84, 8752=83...(24) QD1 ILE 101 - HB3 LYS 61 far 0 58 0 - 6.8-8.0 QG1 VAL 63 - HB3 LYS 61 far 0 93 0 - 7.4-8.4 QD1 LEU 97 - HB3 LYS 61 far 0 60 0 - 8.4-9.6 QG2 ILE 136 - HB3 GLU 142 far 0 47 0 - 9.1-9.6 QG2 ILE 136 - HB2 GLU 131 far 0 63 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 10292 from aliabs.peaks (0.78, 4.08, 57.69 ppm; 4.10 A): 2 out of 6 assignments used, quality = 1.00: QD1 ILE 136 + HA LEU 132 OK 99 99 100 100 3.3-3.4 9667=88, 10420/4511=83...(14) QG1 VAL 80 + HA LEU 132 OK 76 76 100 100 1.9-2.2 2.1/8748=88...(22) QD1 LEU 79 - HA LEU 132 far 0 92 0 - 6.0-6.5 QD2 LEU 95 - HA LEU 26 far 0 49 0 - 7.5-8.0 QG2 VAL 73 - HA LEU 132 far 0 97 0 - 9.5-9.8 QD2 LEU 126 - HA LEU 132 far 0 76 0 - 9.9-10.2 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 3.9-4.3 3723/9330=67...(16) HB3 SER 127 - QD2 LEU 132 far 0 100 0 - 5.3-5.7 HA LYS 114 - QD2 LEU 132 far 0 99 0 - 6.8-7.1 HB3 SER 138 - QD2 LEU 132 far 0 100 0 - 9.6-10.0 HA GLU 122 - QD2 LEU 132 far 0 87 0 - 9.6-10.5 Violated in 0 structures by 0.00 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 3.8-4.3 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): 2 out of 6 assignments used, quality = 0.99: QG1 VAL 80 + HB2 LEU 132 OK 97 97 100 100 3.7-3.9 2.1/8754=99, ~9987=78...(42) QD1 ILE 136 + HB2 LEU 132 OK 81 81 100 100 4.0-4.1 10420/3.2=91...(19) QD1 LEU 79 - HB2 LEU 132 far 0 100 0 - 5.9-6.1 QG2 VAL 73 - HB2 LEU 132 far 0 73 0 - 9.1-9.4 QD2 LEU 126 - HB2 LEU 132 far 0 97 0 - 9.3-9.8 QG2 THR 74 - HB2 LEU 132 far 0 100 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 10297 from aliabs.peaks (0.78, 0.60, 23.67 ppm; 2.92 A): 2 out of 8 assignments used, quality = 1.00: QD1 ILE 136 + QD1 LEU 132 OK 100 100 100 100 1.8-1.8 9685=98, 9686/2.1=57...(25) QG1 VAL 80 + QD1 LEU 132 OK 65 68 95 100 2.9-3.3 2.1/9600=63...(33) QD1 LEU 79 - QD1 LEU 132 far 4 87 5 - 3.2-3.5 QG2 VAL 73 - QD1 LEU 132 far 0 99 0 - 6.3-6.6 QG2 THR 74 - QD1 LEU 132 far 0 85 0 - 7.6-7.9 QD2 LEU 126 - QD1 LEU 132 far 0 68 0 - 8.0-8.5 QD1 LEU 108 - QD1 LEU 132 far 0 90 0 - 8.3-8.9 QD2 LEU 108 - QD1 LEU 132 far 0 78 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 10298 from aliabs.peaks (1.53, 0.60, 23.67 ppm; 3.41 A): 3 out of 4 assignments used, quality = 1.00: QB ALA 135 + QD1 LEU 132 OK 100 100 100 100 2.8-3.1 9628=100, 10002/10004=62...(23) HB3 LEU 79 + QD1 LEU 132 OK 91 93 100 98 2.9-3.1 8753/8755=54...(18) HG2 ARG 109 + QD1 LEU 132 OK 39 65 95 63 3.3-4.9 10022/10004=26...(8) HG3 LYS 85 - QD1 LEU 132 far 0 99 0 - 8.7-8.9 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 3 assignments used, quality = 1.00: HG13 ILE 136 + QD1 LEU 132 OK 100 100 100 100 3.7-3.7 2.1/10420=95, 9684=91...(23) HG2 ARG 140 - QD1 LEU 132 far 0 92 0 - 7.9-9.1 HB2 LYS 114 - QD1 LEU 132 far 0 85 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 10300 from aliabs.peaks (1.82, 0.60, 23.67 ppm; 4.39 A increased from 4.14 A): 1 out of 3 assignments used, quality = 0.98: HB VAL 80 + QD1 LEU 132 OK 98 98 100 100 4.2-4.3 2.1/9600=98, 3.0/9945=71...(27) HD3 LYS 86 - QD1 LEU 132 far 0 85 0 - 8.7-9.9 HB2 ARG 124 - QD1 LEU 132 far 0 99 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 10301 from aliabs.peaks (2.19, 0.41, 25.33 ppm; 4.49 A increased from 4.23 A): 1 out of 2 assignments used, quality = 1.00: HB2 MET 113 + QD2 LEU 132 OK 100 100 100 100 4.2-4.5 3724/9330=91...(16) HG2 PRO 129 - QD2 LEU 132 far 0 93 0 - 6.2-6.4 Violated in 1 structures by 0.00 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 1.8-2.0 9688=97, 9685/2.1=91...(21) QD1 LEU 79 - HG LEU 132 far 0 63 0 - 5.5-5.9 QG2 VAL 73 - HG LEU 132 far 0 100 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 10303 from aliabs.peaks (1.88, 2.42, 33.16 ppm; 3.50 A): 0 out of 10 assignments used, quality = 0.00: HB3 LYS 48 - HG3 GLN 47 far 5 98 5 - 3.3-5.1 HB3 LYS 48 - HG2 GLN 47 far 0 98 0 - 4.5-6.6 HB2 LYS 48 - HG3 GLN 47 far 0 95 0 - 4.7-5.1 HB3 GLU 28 - HG3 GLN 25 far 0 37 0 - 5.5-6.9 HB2 LYS 48 - HG2 GLN 47 far 0 95 0 - 5.6-6.6 HB3 LYS 24 - HG3 GLN 25 far 0 40 0 - 6.4-8.5 HB2 GLN 62 - HG3 GLN 25 far 0 41 0 - 7.2-8.4 HB3 ARG 140 - HG3 GLN 133 far 0 95 0 - 8.5-9.7 HB3 ARG 141 - HG3 GLN 133 far 0 98 0 - 9.3-11.8 HB3 ARG 140 - HG2 GLN 133 far 0 94 0 - 9.8-10.7 Violated in 19 structures by 0.54 A. Peak 10304 from aliabs.peaks (1.62, 2.42, 33.16 ppm; 4.39 A increased from 4.14 A): 1 out of 8 assignments used, quality = 0.97: HG3 LYS 48 + HG3 GLN 47 OK 97 99 100 99 2.9-4.6 1.8/10305=65...(15) HG3 LYS 48 - HG2 GLN 47 far 15 99 15 - 4.5-5.9 HB3 LEU 26 - HG3 GLN 25 far 0 26 0 - 5.6-6.8 HD2 LYS 24 - HG3 GLN 25 far 0 49 0 - 5.9-9.8 HG3 ARG 49 - HG3 GLN 47 far 0 99 0 - 6.1-8.6 HG3 ARG 49 - HG2 GLN 47 far 0 99 0 - 6.9-8.5 HB3 LEU 64 - HG3 GLN 25 far 0 49 0 - 7.7-9.4 HG2 ARG 141 - HG3 GLN 133 far 0 97 0 - 9.7-14.1 Violated in 3 structures by 0.02 A. Peak 10305 from aliabs.peaks (1.47, 2.42, 33.16 ppm; 3.96 A): 1 out of 7 assignments used, quality = 0.54: HG2 LYS 48 + HG3 GLN 47 OK 54 57 100 94 2.6-4.0 1.8/10304=64...(13) HG2 LYS 48 - HG2 GLN 47 poor 19 57 35 93 3.9-5.5 ~10304=46, ~10427=41...(12) QB ALA 134 - HG3 GLN 133 far 0 95 0 - 4.7-6.0 HB3 LEU 29 - HG3 GLN 25 far 0 47 0 - 5.3-6.2 QB ALA 134 - HG2 GLN 133 far 0 94 0 - 5.3-5.6 HG2 LYS 24 - HG3 GLN 25 far 0 29 0 - 6.1-8.6 HB3 LEU 66 - HG3 GLN 25 far 0 53 0 - 9.3-11.1 Violated in 3 structures by 0.01 A. Peak 10306 from aliabs.peaks (0.77, 2.42, 33.16 ppm; 4.48 A increased from 4.22 A): 1 out of 4 assignments used, quality = 0.99: QD1 ILE 136 + HG3 GLN 133 OK 99 99 100 100 4.0-4.5 9671=94, 9666/4559=77...(15) QD1 ILE 136 - HG2 GLN 133 far 0 99 0 - 5.2-5.4 QD2 LEU 95 - HG3 GLN 25 far 0 26 0 - 7.3-8.7 QD2 LEU 108 - HG3 GLN 25 far 0 50 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 10307 from aliabs.peaks (0.89, 2.42, 33.16 ppm; 5.03 A): 1 out of 10 assignments used, quality = 1.00: QG2 ILE 136 + HG3 GLN 133 OK 100 100 100 100 4.5-5.0 2.1/10426=89...(12) QG2 ILE 56 - HG3 GLN 25 far 0 54 0 - 5.4-7.0 QG2 ILE 136 - HG2 GLN 133 far 0 100 0 - 5.8-6.2 QD1 LEU 64 - HG3 GLN 25 far 0 33 0 - 6.8-8.2 QG2 ILE 83 - HG3 GLN 133 far 0 65 0 - 7.2-7.5 QD1 LEU 97 - HG3 GLN 25 far 0 53 0 - 7.5-9.0 QG2 VAL 80 - HG3 GLN 133 far 0 93 0 - 7.7-7.9 HB2 LEU 64 - HG3 GLN 25 far 0 29 0 - 8.1-9.8 QG2 VAL 80 - HG2 GLN 133 far 0 93 0 - 8.3-8.4 QG2 ILE 83 - HG2 GLN 133 far 0 65 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 10308 from aliabs.peaks (1.48, 2.14, 27.86 ppm; 4.58 A): 1 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, 4575/7717=92...(19) QB ALA 134 - HB2 GLN 133 far 0 100 0 - 5.2-5.4 Violated in 0 structures by 0.00 A. Peak 10309 from aliabs.peaks (0.61, 2.42, 33.16 ppm; 5.16 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 132 - HG3 GLN 133 far 0 100 0 - 6.2-6.7 QD1 LEU 132 - HG2 GLN 133 far 0 100 0 - 7.2-7.4 QD1 LEU 66 - HG3 GLN 25 far 0 53 0 - 8.3-9.7 Violated in 20 structures by 0.88 A. Peak 10310 from aliabs.peaks (0.40, 2.42, 33.16 ppm; 6.80 A increased from 6.19 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 132 + HG3 GLN 133 OK 97 97 100 100 5.7-6.7 9686/9671=95...(5) QD2 LEU 132 + HG2 GLN 133 OK 96 97 100 99 6.5-6.9 7682/4.5=91, 9619/4.0=88 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 3.1-3.2 9688/9666=85...(12) HB2 ARG 109 - HA GLN 133 far 0 97 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 10312 from aliabs.peaks (1.36, 2.42, 33.16 ppm; 4.75 A): 0 out of 7 assignments used, quality = 0.00: HG LEU 132 - HG3 GLN 133 far 0 87 0 - 5.2-6.1 HG LEU 132 - HG2 GLN 133 far 0 87 0 - 6.4-6.7 HB3 ARG 49 - HG3 GLN 47 far 0 98 0 - 7.9-8.6 HB3 ARG 49 - HG2 GLN 47 far 0 98 0 - 8.4-10.0 QB ALA 60 - HG3 GLN 25 far 0 38 0 - 8.8-10.1 HB2 LEU 69 - HG3 GLN 25 far 0 33 0 - 9.5-11.3 HB3 LEU 39 - HG3 GLN 25 far 0 42 0 - 9.6-10.9 Violated in 20 structures by 0.57 A. Peak 10314 from aliabs.peaks (2.96, 2.42, 33.16 ppm; 6.28 A increased from 5.02 A): 3 out of 10 assignments used, quality = 0.99: HE3 LYS 48 + HG3 GLN 47 OK 92 97 95 100 3.5-7.0 3.6/10304=92...(8) HE2 LYS 48 + HG3 GLN 47 OK 84 99 85 100 4.2-6.8 3.6/10304=92...(8) HE2 LYS 48 + HG2 GLN 47 OK 35 99 40 88 4.7-8.5 ~9673=48, 3.6/9822=39...(6) HE3 LYS 48 - HG2 GLN 47 poor 19 97 20 - 4.9-8.5 HB2 HIS 14 - HG3 GLN 25 far 2 38 5 - 6.5-17.1 HB3 PHE 67 - HG3 GLN 25 far 0 54 0 - 7.5-8.7 HB3 TYR 27 - HG3 GLN 25 far 0 45 0 - 7.9-8.7 HB3 ASN 130 - HG2 GLN 133 far 0 87 0 - 8.3-8.6 HB2 ASP 30 - HG3 GLN 25 far 0 41 0 - 8.7-10.8 HB3 ASN 130 - HG3 GLN 133 far 0 87 0 - 9.1-9.4 Violated in 0 structures by 0.00 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 5 90 5 - 5.5-7.7 HD2 PRO 52 - HG3 GLN 47 far 0 90 0 - 6.9-7.9 Violated in 20 structures by 0.88 A. Peak 10316 from aliabs.peaks (3.95, 2.42, 33.16 ppm; 3.95 A): 3 out of 3 assignments used, quality = 0.99: HA LYS 48 + HG3 GLN 47 OK 95 96 100 99 3.0-3.4 9821=49, 1184/10304=45...(21) HA LYS 48 + HG2 GLN 47 OK 61 96 65 98 3.3-4.8 9821/1.8=41, 9821=32...(18) HA LEU 29 + HG3 GLN 25 OK 25 50 60 83 3.6-4.8 372/8066=57, 10535=25...(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 2.7-2.9 10002=97, 2541/10017=59...(21) QD2 LEU 87 - QB ALA 135 far 0 73 0 - 6.5-8.2 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 far 0 99 0 - 5.1-5.4 Violated in 20 structures by 1.07 A. Peak 10319 from aliabs.peaks (0.88, 1.54, 18.21 ppm; 2.60 A): 1 out of 3 assignments used, quality = 0.82: QG2 ILE 83 + QB ALA 135 OK 82 83 100 99 1.9-2.2 10017=62, 2.1/9643=38...(21) QG2 VAL 80 - QB ALA 135 far 0 81 0 - 3.4-3.6 QG2 ILE 136 - QB ALA 135 far 0 98 0 - 5.0-5.0 Violated in 0 structures by 0.00 A. Peak 10320 from aliabs.peaks (2.47, 1.54, 18.21 ppm; 6.05 A increased from 4.84 A): 1 out of 2 assignments used, quality = 0.92: HG3 GLU 131 + QB ALA 135 OK 92 93 100 98 5.6-6.0 9562/9627=80...(6) HB3 GLU 131 - QB ALA 135 poor 20 100 20 100 6.2-6.5 9557/9627=96...(8) Violated in 0 structures by 0.00 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 - 8.0-8.9 HB3 ARG 140 - QB ALA 134 far 0 73 0 - 9.7-10.3 Violated in 20 structures by 4.03 A. Peak 10322 from aliabs.peaks (2.09, 1.48, 17.85 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.98: HB2 GLU 131 + QB ALA 134 OK 98 100 100 98 3.6-3.9 3.0/4574=80, 2.9/9639=48...(8) HB2 PRO 129 - QB ALA 134 far 0 100 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 10323 from aliabs.peaks (2.69, 1.48, 17.85 ppm; 3.93 A): 0 out of 2 assignments used, quality = 0.00: HB2 ASP 137 - QB ALA 134 far 0 100 0 - 4.4-5.0 HB2 ASN 84 - QB ALA 134 far 0 57 0 - 7.2-7.5 Violated in 20 structures by 0.85 A. Peak 10324 from aliabs.peaks (2.95, 1.48, 17.85 ppm; 4.27 A): 0 out of 1 assignment used, quality = 0.00: HB3 ASN 130 - QB ALA 134 far 0 89 0 - 6.4-6.8 Violated in 20 structures by 2.31 A. Peak 10325 from aliabs.peaks (3.07, 1.54, 18.21 ppm; 5.74 A increased from 5.10 A): 1 out of 4 assignments used, quality = 0.58: HE2 LYS 86 + QB ALA 135 OK 58 98 100 59 5.0-5.6 9743/9732=35...(4) HE3 LYS 86 - QB ALA 135 far 0 97 0 - 6.4-7.0 HA2 GLY 78 - QB ALA 135 far 0 99 0 - 7.6-8.8 HB3 TRP 88 - QB ALA 135 far 0 100 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 10326 from aliabs.peaks (4.46, 0.78, 13.00 ppm; 5.92 A increased from 4.99 A): 1 out of 2 assignments used, quality = 0.97: HA ASP 137 + QD1 ILE 136 OK 97 97 100 100 5.7-5.8 9679/3.0=99, 2.9/4642=98...(28) HA ASN 84 - QD1 ILE 136 far 0 65 0 - 6.8-7.1 Violated in 0 structures by 0.00 A. Peak 10327 from aliabs.peaks (3.84, 1.00, 28.66 ppm; 5.12 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 133 + HG12 ILE 136 OK 100 100 100 100 4.7-4.8 9666/2.1=100, 9616=96...(13) HA THR 110 - HG12 ILE 136 far 0 76 0 - 6.6-7.6 Violated in 0 structures by 0.00 A. Peak 10328 from aliabs.peaks (3.84, 0.89, 16.73 ppm; 3.70 A): 1 out of 7 assignments used, quality = 0.67: HA ALA 104 + QG2 ILE 101 OK 67 67 100 100 2.1-2.9 10199=64, 2.1/10181=59...(25) HA GLN 133 - QG2 ILE 136 far 0 100 0 - 4.0-4.2 HA LEU 66 - QG2 ILE 56 far 0 61 0 - 5.2-6.1 HA THR 110 - QG2 ILE 136 far 0 76 0 - 5.5-6.6 HB2 SER 100 - QG2 ILE 101 far 0 66 0 - 6.0-6.9 HA MET 68 - QG2 ILE 56 far 0 44 0 - 9.9-10.7 HA LYS 36 - QG2 ILE 56 far 0 44 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 10329 from aliabs.peaks (4.29, 0.89, 16.73 ppm; 5.37 A increased from 5.05 A): 1 out of 7 assignments used, quality = 0.98: HA ARG 140 + QG2 ILE 136 OK 98 98 100 100 4.5-5.2 2.9/9738=81...(10) HA SER 100 - QG2 ILE 101 far 0 55 0 - 5.8-6.0 HA ALA 135 - QG2 ILE 136 far 0 73 0 - 6.1-6.1 HA SER 138 - QG2 ILE 136 far 0 87 0 - 6.5-6.6 HB THR 99 - QG2 ILE 101 far 0 54 0 - 7.1-8.2 HA ARG 89 - QG2 ILE 101 far 0 55 0 - 7.4-8.5 HA LEU 95 - QG2 ILE 56 far 0 55 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 10331 from aliabs.peaks (3.98, 0.89, 16.73 ppm; 5.83 A): 4 out of 16 assignments used, quality = 0.83: HB3 SER 103 + QG2 ILE 101 OK 44 47 100 94 3.9-5.3 4.6/9193=76...(8) HA ALA 60 + QG2 ILE 101 OK 38 38 100 100 4.2-4.8 ~8319=82, ~10177=82...(14) HB2 SER 103 + QG2 ILE 101 OK 36 38 100 94 4.6-5.7 4.6/9193=76...(6) HB3 SER 138 + QG2 ILE 136 OK 24 95 25 99 6.1-6.3 10475/7762=80...(7) HA PHE 106 - QG2 ILE 136 poor 17 57 95 31 5.4-6.9 10744/10237=24, 3428/10338=8 HB2 SER 138 - QG2 ILE 136 far 0 96 0 - 6.6-7.2 HB3 SER 100 - QG2 ILE 101 far 0 38 0 - 6.7-7.1 HA3 GLY 143 - QG2 ILE 136 far 0 76 0 - 7.2-11.8 HA PHE 106 - QG2 ILE 101 far 0 33 0 - 7.4-7.9 HA MET 113 - QG2 ILE 136 far 0 95 0 - 8.3-8.8 HB2 SER 103 - QG2 ILE 136 far 0 65 0 - 8.6-10.2 HA LEU 69 - QG2 ILE 56 far 0 39 0 - 8.9-9.8 HB3 SER 103 - QG2 ILE 136 far 0 78 0 - 9.3-10.8 HA LYS 114 - QG2 ILE 56 far 0 51 0 - 9.5-10.5 HA LYS 114 - QG2 ILE 136 far 0 92 0 - 9.5-10.3 HA ALA 60 - QG2 ILE 56 far 0 33 0 - 9.8-10.8 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 - 6.1-6.4 HB3 SER 138 - QD1 ILE 136 far 0 97 0 - 6.2-6.6 HB3 SER 127 - QD1 ILE 136 far 0 99 0 - 6.8-7.0 HB2 SER 138 - QD1 ILE 136 far 0 98 0 - 7.2-7.9 HA LYS 114 - QD1 ILE 136 far 0 96 0 - 8.6-9.0 Violated in 20 structures by 0.59 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 3.3-5.1 1.8/10335=95, 10237=94...(22) HB2 TRP 88 - QG2 ILE 101 far 0 59 0 - 7.0-7.9 HB2 TRP 88 - QG2 ILE 136 far 0 93 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 10334 from aliabs.peaks (3.23, 0.89, 16.73 ppm; 4.31 A increased from 3.63 A): 2 out of 12 assignments used, quality = 0.98: HD2 ARG 140 + QG2 ILE 136 OK 92 93 100 99 2.2-4.3 2.9/11574=63...(10) HD3 ARG 140 + QG2 ILE 136 OK 74 93 80 99 2.0-5.0 2.9/11574=63...(9) HD2 ARG 55 - QG2 ILE 56 far 0 30 0 - 5.8-8.7 HD3 ARG 141 - QG2 ILE 136 far 0 73 0 - 6.5-10.0 HD2 ARG 141 - QG2 ILE 136 far 0 63 0 - 6.8-10.0 HD3 ARG 89 - QG2 ILE 101 far 0 68 0 - 7.7-11.6 HB2 TYR 112 - QG2 ILE 56 far 0 39 0 - 8.3-9.3 HD2 ARG 89 - QG2 ILE 101 far 0 54 0 - 8.9-11.7 HB3 TYR 117 - QG2 ILE 136 far 0 92 0 - 9.3-9.8 HB2 TYR 112 - QG2 ILE 136 far 0 76 0 - 9.4-10.1 HB2 TYR 112 - QG2 ILE 101 far 0 45 0 - 9.8-10.6 HG3 MET 46 - QG2 ILE 56 far 0 50 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 10335 from aliabs.peaks (3.10, 0.89, 16.73 ppm; 4.53 A): 1 out of 8 assignments used, quality = 0.98: HD2 ARG 109 + QG2 ILE 136 OK 98 98 100 100 3.4-4.7 1.8/10237=71...(21) HB3 PHE 106 - QG2 ILE 101 far 0 52 0 - 5.9-6.3 HA ALA 105 - QG2 ILE 101 far 0 69 0 - 6.0-6.9 HB3 PHE 106 - QG2 ILE 136 far 0 85 0 - 7.0-8.5 HA VAL 80 - QG2 ILE 136 far 0 63 0 - 7.1-7.3 HA ALA 105 - QG2 ILE 136 far 0 100 0 - 8.6-10.1 HB3 ASN 96 - QG2 ILE 101 far 0 61 0 - 9.7-10.8 HB3 ASN 96 - QG2 ILE 56 far 0 53 0 - 9.7-10.4 Violated in 1 structures by 0.01 A. Peak 10336 from aliabs.peaks (2.81, 0.89, 16.73 ppm; 4.00 A): 1 out of 7 assignments used, quality = 0.80: HB2 ASN 139 + QG2 ILE 136 OK 80 81 100 99 3.3-3.8 7796/9727=50...(18) HB3 ASN 139 - QG2 ILE 136 far 0 100 0 - 4.3-5.0 HG3 GLN 111 - QG2 ILE 101 far 0 47 0 - 6.7-7.9 HE3 LYS 114 - QG2 ILE 56 far 0 53 0 - 6.8-9.8 HG3 GLN 111 - QG2 ILE 56 far 0 41 0 - 6.9-7.5 HG3 GLN 111 - QG2 ILE 136 far 0 78 0 - 9.6-10.8 HB3 ASN 84 - QG2 ILE 136 far 0 93 0 - 9.7-10.0 Violated in 0 structures by 0.00 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 4.5-5.0 10307=85, 10426/2.1=82...(12) HG3 MET 59 + QG2 ILE 101 OK 61 65 95 99 2.5-5.2 9181/3.1=36...(33) HG2 MET 59 + QG2 ILE 101 OK 59 62 95 99 3.2-5.5 9181/3.1=33...(35) HG3 MET 59 - QG2 ILE 56 far 0 57 0 - 5.3-8.7 HG3 GLN 25 - QG2 ILE 56 far 0 57 0 - 5.4-7.0 HG2 GLN 133 - QG2 ILE 136 far 0 97 0 - 5.8-6.2 HG2 MET 59 - QG2 ILE 56 far 0 54 0 - 6.0-8.3 QE MET 46 - QG2 ILE 56 far 0 54 0 - 6.8-7.8 HB ILE 91 - QG2 ILE 101 far 0 68 0 - 8.6-9.6 HG2 MET 68 - QG2 ILE 56 far 0 42 0 - 8.7-9.4 HG2 MET 46 - QG2 ILE 56 far 0 56 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 10338 from aliabs.peaks (1.37, 0.89, 16.73 ppm; 5.14 A increased from 4.33 A): 2 out of 7 assignments used, quality = 1.00: HG LEU 132 + QG2 ILE 136 OK 99 99 100 100 5.2-5.3 9688/3.0=96...(28) HB2 ARG 109 + QG2 ILE 136 OK 71 83 90 96 4.7-6.2 3.6/10335=71...(9) HB2 LEU 69 - QG2 ILE 56 far 0 52 0 - 6.7-7.6 HB3 LEU 39 - QG2 ILE 56 far 0 59 0 - 7.0-8.0 HG2 LYS 86 - QG2 ILE 136 far 0 81 0 - 8.9-10.1 HB2 ARG 109 - QG2 ILE 101 far 0 50 0 - 9.0-10.0 HB VAL 82 - QG2 ILE 136 far 0 78 0 - 9.1-9.4 Violated in 0 structures by 0.00 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 3.6-3.9 10964=98, 9689/2.1=88...(14) HG2 ARG 109 + HG12 ILE 136 OK 84 89 95 100 3.4-5.1 ~9669=42, ~9669=38...(26) HB3 LEU 79 - HG12 ILE 136 far 0 100 0 - 7.6-7.8 Violated in 0 structures by 0.00 A. Peak 10340 from aliabs.peaks (1.26, 0.78, 13.00 ppm; 4.17 A increased from 3.71 A): 1 out of 1 assignment used, quality = 1.00: HB2 LEU 132 + QD1 ILE 136 OK 100 100 100 100 4.0-4.1 3.2/9685=82, 3.0/9688=79...(19) Violated in 0 structures by 0.00 A. Peak 10341 from aliabs.peaks (1.99, 0.78, 13.00 ppm; 2.75 A): 1 out of 2 assignments used, quality = 0.92: QE MET 113 + QD1 ILE 136 OK 92 93 100 99 2.2-2.6 9331=88, 9577/9686=36...(12) HB2 GLN 111 - QD1 ILE 136 far 0 100 0 - 9.8-10.7 Violated in 0 structures by 0.00 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 3.4-3.5 10420/2.1=100...(24) Violated in 0 structures by 0.00 A. Peak 10343 from aliabs.peaks (0.78, 4.47, 56.38 ppm; 5.92 A increased from 5.26 A): 1 out of 2 assignments used, quality = 0.99: QD1 ILE 136 + HA ASP 137 OK 99 99 100 100 5.7-5.8 3.0/9679=99, 4642/2.9=96...(28) QG1 VAL 80 - HA ASP 137 far 0 73 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 10344 from aliabs.peaks (1.83, 4.27, 60.21 ppm; 4.83 A increased from 3.86 A): 1 out of 1 assignment used, quality = 0.96: HB2 ARG 141 + HA SER 138 OK 96 96 100 100 3.7-4.9 1.8/9717=99...(10) Violated in 2 structures by 0.00 A. Peak 10345 from aliabs.peaks (1.70, 4.27, 60.21 ppm; 4.67 A increased from 4.40 A): 1 out of 3 assignments used, quality = 0.80: HG3 ARG 141 + HA SER 138 OK 80 81 100 100 4.2-4.6 2.8/9717=85...(11) HD2 LYS 86 - HA SER 138 far 0 100 0 - 7.9-8.9 HB3 ARG 144 - HA SER 138 far 0 68 0 - 8.6-12.9 Violated in 0 structures by 0.00 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 4.5-5.8 10372/4645=92...(22) HG3 ARG 141 - HB2 ASP 137 poor 15 93 25 65 5.2-8.8 10468/9716=48, ~9706=13...(4) HG13 ILE 136 - HB2 ASP 137 far 0 100 0 - 6.8-7.0 Violated in 4 structures by 0.01 A. Peak 10347 from aliabs.peaks (3.19, 4.00, 62.89 ppm; 5.98 A increased from 5.04 A): 2 out of 12 assignments used, quality = 0.98: HD3 ARG 141 + HB2 SER 138 OK 87 92 95 100 5.3-6.6 9715/3.0=61, ~10345=57...(15) HD3 ARG 141 + HB3 SER 138 OK 87 92 95 100 5.1-7.7 9715/3.0=61, ~10345=57...(15) HD2 ARG 141 - HB2 SER 138 poor 19 97 20 - 5.2-7.5 HD2 ARG 141 - HB3 SER 138 far 14 96 15 - 5.2-7.8 HD2 ARG 140 - HB3 SER 138 far 0 71 0 - 7.3-9.3 HD3 ARG 140 - HB3 SER 138 far 0 71 0 - 7.6-9.2 HD2 ARG 144 - HB2 SER 103 far 0 46 0 - 7.8-20.3 HD2 ARG 140 - HB2 SER 138 far 0 71 0 - 7.9-9.7 HD3 ARG 140 - HB2 SER 138 far 0 71 0 - 8.4-9.8 HD2 ARG 140 - HB2 SER 103 far 0 28 0 - 8.6-14.0 HD3 ARG 144 - HB2 SER 103 far 0 48 0 - 9.2-19.8 HD3 ARG 140 - HB2 SER 103 far 0 28 0 - 9.9-14.7 Violated in 1 structures by 0.01 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 3.8-4.1 1.8/9716=68, 9719/3.0=67...(9) HB3 ASN 139 - HA SER 138 far 0 83 0 - 6.5-6.6 HB3 ASN 84 - HA SER 138 far 0 98 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 10349 from aliabs.peaks (4.45, 4.27, 60.21 ppm; 5.00 A increased from 4.44 A): 1 out of 2 assignments used, quality = 0.76: HA ASP 137 + HA SER 138 OK 76 76 100 100 4.8-4.9 4.9=100 HA ASN 84 - HA SER 138 far 0 93 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 10350 from aliabs.peaks (4.64, 4.27, 60.21 ppm; 4.96 A increased from 4.67 A): 1 out of 1 assignment used, quality = 0.97: HA ASN 139 + HA SER 138 OK 97 97 100 100 4.7-4.7 4.8=100 Violated in 0 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 0 100 0 - 8.1-8.4 Violated in 20 structures by 1.40 A. Peak 10352 from aliabs.peaks (3.72, 4.01, 62.85 ppm; 3.90 A): 0 out of 6 assignments used, quality = 0.00: HA3 GLY 15 - HA VAL 63 far 2 47 5 - 4.1-7.1 HA THR 107 - HB2 SER 103 far 0 72 0 - 4.5-5.8 HA ILE 136 - HB3 SER 138 far 0 71 0 - 5.0-5.4 HA2 GLY 15 - HA VAL 63 far 0 69 0 - 5.4-8.2 HA ILE 136 - HB2 SER 138 far 0 68 0 - 5.7-6.4 HA LEU 108 - HB2 SER 103 far 0 66 0 - 8.2-9.5 Violated in 19 structures by 0.36 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 4.8-4.9 5.0=100 Violated in 0 structures by 0.00 A. Peak 10354 from aliabs.peaks (4.27, 4.65, 54.54 ppm; 4.86 A increased from 4.32 A): 2 out of 7 assignments used, quality = 1.00: HA SER 138 + HA ASN 139 OK 100 100 100 100 4.7-4.7 4.8=100 HA ARG 140 + HA ASN 139 OK 73 73 100 100 4.8-4.8 4.9=100 HA GLU 142 - HA ASN 139 far 0 78 0 - 5.3-6.0 HA ALA 135 - HA ASN 139 far 0 98 0 - 6.5-7.1 HA3 GLY 78 - HA ARG 124 far 0 46 0 - 7.8-8.7 HB THR 99 - HA LEU 87 far 0 46 0 - 8.7-10.1 HB THR 92 - HA LEU 87 far 0 33 0 - 9.9-10.0 Violated in 0 structures by 0.00 A. Peak 10355 from aliabs.peaks (3.99, 4.65, 54.54 ppm; 4.36 A): 1 out of 4 assignments used, quality = 1.00: HB2 SER 138 + HA ASN 139 OK 100 100 100 100 4.0-4.2 10486=99, 7792/3.0=37...(13) HB3 SER 138 - HA ASN 139 far 0 100 0 - 4.8-5.3 HA GLU 122 - HA ARG 124 far 0 38 0 - 6.4-6.8 HA GLU 75 - HA ARG 124 far 0 43 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 10356 from aliabs.peaks (3.70, 4.65, 54.54 ppm; 5.79 A): 1 out of 5 assignments used, quality = 1.00: HA ILE 136 + HA ASN 139 OK 100 100 100 100 5.4-5.8 7787/3.0=95, 4687/3.0=87...(15) HB THR 74 - HA ARG 124 far 2 44 5 - 6.1-7.2 HA ILE 83 - HA LEU 87 far 0 23 0 - 7.0-7.7 HA ILE 83 - HA ASN 139 far 0 63 0 - 7.1-7.7 HA ILE 91 - HA LEU 87 far 0 42 0 - 7.2-8.6 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 - 6.4-7.0 HA ASN 84 - HA LEU 87 far 0 46 0 - 8.9-9.2 Violated in 20 structures by 2.05 A. Peak 10358 from aliabs.peaks (2.10, 4.65, 54.54 ppm; 4.94 A increased from 4.39 A): 1 out of 2 assignments used, quality = 0.99: HB3 GLU 142 + HA ASN 139 OK 99 99 100 100 4.2-4.9 10507=98, 1.8/10378=93...(5) HG2 GLU 122 - HA ARG 124 far 0 46 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 10359 from aliabs.peaks (2.32, 4.65, 54.54 ppm; 5.08 A increased from 4.78 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLU 142 + HA ASN 139 OK 100 100 100 100 3.3-5.1 10508=98, 3.0/10378=81...(6) HE2 LYS 123 - HA ARG 124 far 0 25 0 - 7.1-8.9 HG3 GLU 81 - HA LEU 87 far 0 24 0 - 9.4-10.0 Violated in 1 structures by 0.00 A. Peak 10360 from aliabs.peaks (2.31, 4.00, 62.89 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.81: HG2 GLU 142 + HB2 SER 138 OK 81 98 100 83 4.5-6.4 10359/10355=83 HG2 GLU 142 - HB3 SER 138 lone 1 98 55 2 6.1-7.9 Violated in 0 structures by 0.00 A. Peak 10361 from aliabs.peaks (1.99, 4.65, 54.54 ppm; 3.93 A): 2 out of 7 assignments used, quality = 0.97: HB2 GLU 142 + HA ASN 139 OK 95 99 100 96 2.7-3.5 10378=81, 1.8/10507=51...(5) HB3 ARG 124 + HA ARG 124 OK 49 49 100 100 2.7-2.8 3.0=100 HB2 GLU 90 - HA LEU 87 far 1 23 5 - 3.9-5.6 HB3 GLU 90 - HA LEU 87 far 0 38 0 - 5.7-6.6 HG3 GLU 122 - HA ARG 124 far 0 30 0 - 7.3-9.4 QE MET 113 - HA ASN 139 far 0 92 0 - 9.6-10.4 QE MET 59 - HA LEU 87 far 0 34 0 - 9.9-11.5 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 10 assignments used, quality = 0.58: HB2 LYS 85 + HA LEU 87 OK 46 46 100 100 4.2-4.8 6996/3.0=82...(12) HD2 LYS 86 + HA ASN 139 OK 21 87 35 71 4.8-6.0 9731/7802=57...(3) HG3 ARG 89 - HA LEU 87 poor 17 45 65 60 4.3-6.8 7035/11690=58, 1.8/4199=3 HG3 ARG 140 - HA ASN 139 far 0 81 0 - 5.6-6.4 HD2 LYS 86 - HA LEU 87 far 0 35 0 - 6.6-7.2 HB3 GLU 81 - HA LEU 87 far 0 44 0 - 8.0-9.5 HB3 ARG 144 - HA ASN 139 far 0 97 0 - 8.2-11.9 HB3 ARG 109 - HA ASN 139 far 0 100 0 - 8.8-10.4 HD2 LYS 93 - HA LEU 87 far 0 41 0 - 9.2-10.1 HB2 GLU 81 - HA LEU 87 far 0 33 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 10363 from aliabs.peaks (0.87, 4.65, 54.54 ppm; 5.37 A increased from 4.52 A): 1 out of 3 assignments used, quality = 0.99: QG2 ILE 83 + HA ASN 139 OK 99 99 100 100 5.0-5.3 10026/3.0=94...(7) QG2 ILE 136 - HA ASN 139 far 0 78 0 - 5.7-6.2 QG2 ILE 83 - HA LEU 87 far 0 44 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 10365 from aliabs.peaks (1.64, 2.83, 39.01 ppm; 5.38 A): 1 out of 5 assignments used, quality = 0.97: HG2 ARG 140 + HB2 ASN 139 OK 97 97 100 100 3.4-4.5 1.8/9741=86, 7826/4.6=75...(9) HG13 ILE 136 - HB2 ASN 139 poor 16 78 20 - 5.6-6.0 HB3 LEU 26 - HB2 ASP 40 far 0 83 0 - 7.6-8.9 HB2 LYS 114 - HB3 ASN 54 far 0 65 0 - 8.6-11.3 HG3 ARG 144 - HB2 ASN 139 far 0 63 0 - 9.3-13.6 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 4.5-5.2 10457/2.9=96...(10) QG2 ILE 83 + HA ARG 140 OK 62 83 90 83 6.8-7.1 10363/4.9=67, 10026/10487=46 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 2 assignments used, quality = 1.00: QG2 ILE 136 + HB2 ARG 140 OK 100 100 100 100 3.4-4.3 11574/2.9=83...(14) QG2 ILE 83 - HB2 ARG 140 far 0 65 0 - 6.5-7.3 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 4.4-4.7 10487=84, 9741/3.8=45...(16) HB3 ASN 139 + HA ARG 140 OK 88 89 100 99 3.9-4.4 1.8/10487=73...(15) Violated in 0 structures by 0.00 A. Peak 10369 from aliabs.peaks (4.46, 4.29, 57.11 ppm; 4.11 A): 0 out of 2 assignments used, quality = 0.00: HA ASP 137 - HA ARG 140 far 0 100 0 - 4.9-5.6 HA SER 103 - HA ARG 140 far 0 100 0 - 9.6-12.0 Violated in 20 structures by 1.22 A. Peak 10370 from aliabs.peaks (4.66, 4.29, 57.11 ppm; 4.89 A increased from 4.60 A): 1 out of 1 assignment used, quality = 0.97: HA ASN 139 + HA ARG 140 OK 97 97 100 100 4.8-4.8 4.9=100 Violated in 0 structures by 0.00 A. Peak 10372 from aliabs.peaks (4.47, 1.67, 27.30 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.80: HA ASP 137 + HG2 ARG 140 OK 80 80 100 100 2.0-3.4 9704=92, 9703/1.8=78...(13) HA ASP 137 - HG3 ARG 141 poor 17 69 25 - 3.8-7.4 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 2 assignments used, quality = 0.96: HA ASP 137 + HG3 ARG 140 OK 96 96 100 100 1.9-2.4 9703=87, 10372/1.8=77...(14) HA SER 103 - HG3 ARG 89 far 0 63 0 - 8.8-13.5 Violated in 0 structures by 0.00 A. Peak 10374 from aliabs.peaks (4.66, 1.93, 30.10 ppm; 6.34 A increased from 5.07 A): 1 out of 1 assignment used, quality = 0.90: HA ASN 139 + HB2 ARG 140 OK 90 90 100 100 5.8-6.1 3.6/7824=100, ~10487=63...(17) Violated in 0 structures by 0.00 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 4.3-5.0 3.0/7865=95, 9754=85...(9) HA3 GLY 143 - HA ARG 141 poor 15 100 45 34 5.6-7.2 ~9752=15, 3.0/4837=11...(4) 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 12 assignments used, quality = 0.99: QG2 ILE 136 + HD2 ARG 140 OK 97 98 100 99 2.2-4.3 11016/2.9=62...(10) QG2 ILE 136 + HD3 ARG 140 OK 78 98 80 99 2.0-5.0 11016/2.9=62...(9) QG2 ILE 56 - HD2 ARG 55 far 0 66 0 - 5.8-8.7 QG2 ILE 83 - HD2 ARG 140 far 0 83 0 - 6.1-7.9 QG2 ILE 83 - HD3 ARG 140 far 0 83 0 - 6.2-8.3 QD1 ILE 101 - HD3 ARG 89 far 0 58 0 - 6.5-10.3 QG2 ILE 136 - HD3 ARG 141 far 0 87 0 - 6.5-10.0 QG2 ILE 136 - HD2 ARG 141 far 0 76 0 - 6.8-10.0 QD1 LEU 97 - HD3 ARG 89 far 0 57 0 - 7.5-11.0 QG2 ILE 101 - HD3 ARG 89 far 0 59 0 - 7.7-11.6 QG2 ILE 83 - HD2 ARG 141 far 0 60 0 - 8.1-10.5 QG2 ILE 83 - HD3 ARG 141 far 0 70 0 - 8.1-10.3 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 14 assignments used, quality = 0.00: QD1 ILE 136 - HD3 ARG 140 far 0 97 0 - 5.5-8.3 QD1 ILE 136 - HD2 ARG 140 far 0 97 0 - 5.7-7.5 QD1 LEU 108 - HD3 ARG 89 far 0 43 0 - 5.9-8.4 QD2 LEU 108 - HD3 ARG 89 far 0 33 0 - 7.4-10.2 QD1 ILE 136 - HD3 ARG 141 far 0 86 0 - 8.5-12.1 QD1 ILE 136 - HD2 ARG 141 far 0 75 0 - 8.6-12.0 QD2 LEU 95 - HD3 ARG 89 far 0 56 0 - 8.8-11.3 QD1 LEU 72 - HD3 ARG 89 far 0 50 0 - 8.9-10.6 QD1 LEU 79 - HD2 ARG 140 far 0 95 0 - 9.2-12.1 QD1 LEU 79 - HD3 ARG 140 far 0 95 0 - 9.3-12.7 QD2 LEU 72 - HD3 ARG 89 far 0 61 0 - 9.8-11.7 QG1 VAL 80 - HD3 ARG 140 far 0 81 0 - 9.8-11.9 QG2 VAL 73 - HD3 ARG 89 far 0 54 0 - 9.9-11.7 QG1 VAL 80 - HD2 ARG 141 far 0 58 0 - 10.0-13.0 Violated in 20 structures by 0.80 A. Peak 10378 from aliabs.peaks (4.64, 1.98, 29.77 ppm; 4.21 A): 1 out of 1 assignment used, quality = 0.94: HA ASN 139 + HB2 GLU 142 OK 94 100 100 95 2.7-3.5 10361=65, 10507/1.8=60...(5) Violated in 0 structures by 0.00 A. Peak 10379 from aliabs.peaks (4.63, 4.25, 56.56 ppm; 5.94 A increased from 4.75 A): 1 out of 2 assignments used, quality = 0.79: HA ASN 139 + HA GLU 142 OK 79 81 100 98 5.3-6.0 10507/4834=79...(5) HA ASN 139 - HA ARG 141 far 0 63 0 - 6.4-6.6 Violated in 1 structures by 0.00 A. Peak 10380 from aliabs.peaks (4.65, 2.10, 29.77 ppm; 4.89 A increased from 4.60 A): 1 out of 5 assignments used, quality = 0.99: HA ASN 139 + HB3 GLU 142 OK 99 100 100 100 4.2-4.9 10358=95, 10378/1.8=88...(4) HA GLN 62 - HB3 LYS 61 poor 18 53 60 58 4.7-5.9 2.9/6578=33, ~10528=19...(6) HA MET 11 - HB3 LYS 61 far 0 44 0 - 7.2-10.3 HA PRO 129 - HB2 GLU 131 far 0 60 0 - 7.4-7.5 HA ASP 16 - HB3 LYS 61 far 0 63 0 - 8.4-13.4 Violated in 0 structures by 0.00 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 4.4-4.6 7875/3.0=86...(10) HA PHE 106 - HA ARG 144 far 0 71 0 - 8.8-18.6 Violated in 1 structures by 0.00 A. Peak 10382 from aliabs.peaks (4.14, 4.37, 55.57 ppm; 4.47 A increased from 3.97 A): 1 out of 1 assignment used, quality = 0.94: HA ARG 145 + HA ARG 144 OK 94 96 100 98 4.3-4.6 3.0/7887=91, ~7888=40...(7) Violated in 3 structures by 0.01 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 99 4.4-4.6 7865/3.0=88...(9) HA ARG 141 - HA2 GLY 143 far 0 85 0 - 5.8-7.8 HA SER 138 - HA2 GLY 143 far 0 97 0 - 9.3-11.2 Violated in 2 structures by 0.00 A. Peak 10384 from aliabs.peaks (3.99, 4.37, 55.57 ppm; 4.72 A increased from 4.19 A): 1 out of 3 assignments used, quality = 0.65: HA3 GLY 143 + HA ARG 144 OK 65 65 100 100 4.4-4.6 1.8/10381=81, ~7875=62...(11) HB3 SER 103 - HA ARG 144 far 0 68 0 - 8.4-19.0 HB2 SER 103 - HA ARG 144 far 0 76 0 - 8.7-19.9 Violated in 0 structures by 0.00 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 0 99 0 - 7.6-18.5 HZ PHE 106 - HB3 ARG 145 far 0 97 0 - 8.2-20.7 Violated in 20 structures by 7.08 A. Peak 10386 from aliabs.peaks (4.26, 3.12, 43.40 ppm; 4.50 A): 0 out of 4 assignments used, quality = 0.00: HA ARG 141 - HD2 ARG 145 far 0 71 0 - 7.2-16.5 HA ARG 141 - HD3 ARG 145 far 0 71 0 - 8.2-15.4 HA ALA 135 - HD2 ARG 109 far 0 99 0 - 8.4-9.9 HA GLU 142 - HD2 ARG 145 far 0 93 0 - 9.5-13.9 Violated in 20 structures by 3.36 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 - 6.2-14.4 Violated in 20 structures by 6.43 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: HD3 ARG 140 - HA ARG 145 far 5 97 5 - 4.4-18.3 HD3 ARG 144 - HA ARG 145 far 0 90 0 - 4.9-8.5 HD2 ARG 144 - HA ARG 145 far 0 81 0 - 5.4-8.3 HD2 ARG 140 - HA ARG 145 far 0 97 0 - 6.0-18.5 HD2 ARG 141 - HA ARG 145 far 0 100 0 - 6.9-16.7 HD3 ARG 141 - HA ARG 145 far 0 100 0 - 7.9-15.4 Violated in 19 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 - 6.0-7.8 Violated in 20 structures by 2.59 A. Peak 10390 from aliabs.peaks (3.72, 4.13, 57.32 ppm; 4.66 A): 0 out of 1 assignment used, quality = 0.00: HA THR 107 - HA ARG 145 far 0 99 0 - 9.9-24.7 Violated in 20 structures by 13.58 A. 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 4.0-4.6 8327/2.3=97, 9145/3.0=84...(10) Violated in 0 structures by 0.00 A. Peak 10397 from aliabs.peaks (2.04, 4.21, 60.96 ppm; 4.60 A): 1 out of 5 assignments used, quality = 0.99: HG2 PRO 98 + HA ILE 101 OK 99 100 100 100 3.8-4.3 9183/3324=73...(8) HG3 PRO 98 - HA ILE 101 far 5 90 5 - 4.8-5.7 HB2 PRO 52 - HA PHE 43 far 0 68 0 - 5.5-6.9 HB2 PRO 52 - HA PHE 45 far 0 92 0 - 7.6-9.0 HG3 GLU 122 - HA PHE 45 far 0 60 0 - 7.8-10.0 Violated in 0 structures by 0.00 A. Peak 10398 from aliabs.peaks (3.11, 1.19, 41.53 ppm; 5.15 A): 1 out of 4 assignments used, quality = 1.00: HA ALA 105 + HB3 LEU 108 OK 100 100 100 100 3.0-3.3 3414=100, 3413/1.8=84...(14) HB3 PHE 106 - HB3 LEU 108 far 0 93 0 - 6.9-7.2 HD2 ARG 109 - HB3 LEU 108 far 0 100 0 - 7.0-8.0 HA VAL 80 - HB3 LEU 108 far 0 76 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 10399 from aliabs.peaks (3.12, 0.93, 41.53 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.89: HA ALA 105 + HB2 LEU 108 OK 89 89 100 100 4.5-4.8 ~9221=90, 10398/1.8=88...(14) HA LEU 79 - HB2 LEU 108 far 0 87 0 - 7.3-7.7 HD2 ARG 109 - HB2 LEU 108 far 0 98 0 - 7.5-8.7 HB3 PHE 106 - HB2 LEU 108 far 0 100 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 10400 from aliabs.peaks (4.23, 2.01, 17.26 ppm; 5.69 A increased from 5.06 A): 2 out of 6 assignments used, quality = 0.83: HB THR 92 + QE MET 59 OK 74 78 95 100 4.1-6.0 2.1/10097=99...(11) HA ILE 101 + QE MET 59 OK 36 90 40 98 5.3-6.4 3.8/10132=59...(16) HB THR 102 - QE MET 59 far 10 100 10 - 5.7-7.9 HA THR 102 - QE MET 59 far 0 93 0 - 6.4-8.4 HA LYS 93 - QE MET 59 far 0 99 0 - 7.5-9.3 HA ILE 101 - QE MET 11 far 0 50 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 10401 from aliabs.peaks (4.02, 2.01, 17.26 ppm; 3.47 A): 1 out of 6 assignments used, quality = 0.96: HB THR 107 + QE MET 59 OK 96 97 100 99 1.9-2.8 9249=75, 2.1/10406=70...(18) HB2 SER 103 - QE MET 59 far 0 100 0 - 5.2-7.0 HA VAL 63 - QE MET 59 far 0 100 0 - 6.7-7.9 HA LEU 69 - QE MET 59 far 0 98 0 - 7.0-8.8 HB3 SER 100 - QE MET 59 far 0 100 0 - 8.5-9.6 HA VAL 63 - QE MET 11 far 0 60 0 - 8.7-11.8 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 3 assignments used, quality = 0.98: HA ALA 104 + QE MET 59 OK 98 99 100 100 1.9-3.1 10197=85, 2.1/10405=80...(14) HA LEU 66 - QE MET 59 far 0 90 0 - 7.5-8.9 HB2 SER 100 - QE MET 59 far 0 78 0 - 7.8-9.6 Violated in 0 structures by 0.00 A. Peak 10403 from aliabs.peaks (3.73, 2.01, 17.26 ppm; 4.46 A): 2 out of 7 assignments used, quality = 0.99: HA LEU 108 + QE MET 59 OK 97 99 100 98 3.0-3.8 8369/10409=50, 3473=48...(10) HA THR 107 + QE MET 59 OK 63 90 70 99 4.2-5.0 3.0/10401=80...(11) HA2 GLY 15 - QE MET 11 far 0 52 0 - 6.4-8.8 HA3 GLY 15 - QE MET 11 far 0 40 0 - 6.6-9.8 HA ILE 91 - QE MET 59 far 0 92 0 - 7.6-9.5 HA3 GLY 15 - QE MET 59 far 0 76 0 - 8.9-12.5 HA2 GLY 15 - QE MET 59 far 0 93 0 - 9.3-13.3 Violated in 0 structures by 0.00 A. Peak 10404 from aliabs.peaks (1.61, 2.01, 17.26 ppm; 3.68 A): 2 out of 8 assignments used, quality = 0.99: HG LEU 108 + QE MET 59 OK 97 100 100 97 1.9-3.0 9201/9200=50...(14) HB2 LEU 97 + QE MET 59 OK 65 100 70 93 3.3-5.2 3225/9129=45...(18) HD2 LYS 61 - QE MET 11 poor 12 54 60 39 2.0-6.1 3.0/10946=14...(5) HD3 LYS 61 - QE MET 11 poor 9 52 45 39 2.5-5.7 3.0/10946=14...(5) HB3 LEU 64 - QE MET 59 far 0 85 0 - 4.7-5.6 HD3 LYS 61 - QE MET 59 far 0 93 0 - 7.9-11.4 HD2 LYS 61 - QE MET 59 far 0 95 0 - 8.5-11.5 HB2 LEU 66 - QE MET 59 far 0 63 0 - 9.5-10.9 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 8 assignments used, quality = 0.83: QB ALA 104 + QE MET 59 OK 83 87 100 96 2.1-3.2 9200=68, 2.1/10402=49...(13) HG2 LYS 61 - QE MET 11 far 2 41 5 - 2.1-6.3 HG3 LYS 61 - QE MET 11 far 0 51 0 - 3.4-6.1 HB3 LEU 97 - QE MET 59 far 0 95 0 - 3.5-6.0 QG2 THR 102 - QE MET 59 far 0 99 0 - 4.6-7.9 QG2 THR 99 - QE MET 59 far 0 98 0 - 6.9-8.0 HG2 LYS 61 - QE MET 59 far 0 78 0 - 8.1-10.4 HG3 LYS 61 - QE MET 59 far 0 92 0 - 8.7-10.5 Violated in 1 structures by 0.01 A. Peak 10406 from aliabs.peaks (1.19, 2.01, 17.26 ppm; 3.29 A): 1 out of 6 assignments used, quality = 0.66: QG2 THR 107 + QE MET 59 OK 66 71 100 94 1.8-2.7 2.1/10401=60...(16) QD1 LEU 69 - QE MET 59 far 0 97 0 - 3.8-5.3 HB3 LEU 108 - QE MET 59 far 0 100 0 - 4.0-5.0 QG2 THR 18 - QE MET 11 far 0 60 0 - 7.6-12.7 QD1 LEU 26 - QE MET 59 far 0 99 0 - 8.6-10.1 HB2 LEU 72 - QE MET 59 far 0 99 0 - 9.0-10.9 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 10 assignments used, quality = 0.97: QD1 ILE 101 + QE MET 59 OK 70 95 90 82 2.2-3.2 9180=22, 9195/9200=22...(18) QG2 ILE 101 + QE MET 59 OK 69 97 80 89 1.9-3.8 10181/9200=31...(19) QD1 LEU 97 + QE MET 59 OK 67 93 85 84 1.9-3.6 9129=33, 9130/10097=25...(21) QD1 LEU 64 - QE MET 59 far 5 95 5 - 2.9-4.7 QG2 ILE 56 - QE MET 59 far 0 98 0 - 6.6-7.4 QG2 ILE 101 - QE MET 11 far 0 56 0 - 8.3-11.4 QD1 ILE 101 - QE MET 11 far 0 54 0 - 8.5-10.4 QG2 ILE 83 - QE MET 59 far 0 90 0 - 8.7-9.7 QG2 ILE 136 - QE MET 59 far 0 95 0 - 9.6-10.6 QD1 LEU 97 - QE MET 11 far 0 52 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 10408 from aliabs.peaks (0.74, 2.01, 17.26 ppm; 3.16 A): 2 out of 4 assignments used, quality = 0.93: QD2 LEU 108 + QE MET 59 OK 81 93 100 87 1.9-3.1 10170=31, 2.1/10404=27...(15) QD1 LEU 108 + QE MET 59 OK 61 83 80 91 2.6-4.0 9196/9200=47...(17) QG2 VAL 73 - QE MET 59 far 0 63 0 - 6.6-7.9 QD1 LEU 72 - QE MET 59 far 0 71 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 10409 from aliabs.peaks (0.65, 2.01, 17.26 ppm; 4.30 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 64 + QE MET 59 OK 100 100 100 100 3.3-4.1 2.1/10130=91, 11013=65...(19) QD2 LEU 79 - QE MET 59 far 0 96 0 - 8.7-9.5 QD1 ILE 56 - QE MET 59 far 0 100 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 10410 from aliabs.peaks (0.88, 2.40, 32.36 ppm; 3.64 A increased from 3.23 A): 7 out of 12 assignments used, quality = 1.00: QD1 LEU 97 + HG3 MET 59 OK 90 91 100 99 2.1-3.8 9129/3.4=46...(27) QD1 LEU 97 + HG2 MET 59 OK 87 92 95 99 1.9-4.1 2.1/8378=71, 9129/3.4=46...(27) QD1 ILE 101 + HG3 MET 59 OK 72 92 80 97 2.2-4.5 9181=32, 9181/1.8=26...(31) QG2 ILE 101 + HG3 MET 59 OK 64 95 70 96 2.5-5.2 10140/3.7=33...(28) QD1 ILE 101 + HG2 MET 59 OK 64 93 70 97 1.9-4.6 9181=29, 9181/1.8=28...(34) QG2 ILE 101 + HG2 MET 59 OK 51 96 55 96 3.2-5.5 10140/3.7=33, 9186=27...(31) QD2 LEU 97 + HG2 MET 59 OK 45 60 75 100 2.7-5.2 8378=93, ~10109=29...(22) QD2 LEU 97 - HG3 MET 59 poor 12 59 20 - 1.9-5.1 QD1 LEU 64 - HG3 MET 59 far 9 95 10 - 3.6-6.3 QD1 LEU 64 - HG2 MET 59 far 5 96 5 - 3.9-5.7 QG2 ILE 56 - HG3 MET 59 far 0 97 0 - 5.3-8.7 QG2 ILE 56 - HG2 MET 59 far 0 97 0 - 6.0-8.3 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, 3.7/8314=70...(12) Violated in 0 structures by 0.00 A. Peak 10412 from aliabs.peaks (1.23, 2.40, 32.36 ppm; 4.47 A increased from 3.97 A): 4 out of 11 assignments used, quality = 1.00: QG2 THR 107 + HG3 MET 59 OK 90 95 95 100 2.9-4.8 10567/3.4=54, 9253=46...(18) QG2 THR 107 + HG2 MET 59 OK 76 96 80 100 2.4-5.4 10567/3.4=54, ~10401=43...(18) HG12 ILE 101 + HG3 MET 59 OK 74 99 75 99 2.2-6.2 10132/3.4=42...(26) HG12 ILE 101 + HG2 MET 59 OK 69 100 70 99 3.2-6.1 10132/3.4=42...(28) HG12 ILE 58 - HG2 MET 59 far 0 95 0 - 6.5-9.6 HG12 ILE 58 - HG3 MET 59 far 0 94 0 - 6.5-9.0 HG2 LYS 61 - HG3 MET 59 far 0 64 0 - 7.1-10.1 HG2 LYS 61 - HG2 MET 59 far 0 65 0 - 7.2-10.1 HG13 ILE 58 - HG3 MET 59 far 0 84 0 - 7.5-9.6 HG13 ILE 58 - HG2 MET 59 far 0 85 0 - 7.5-10.1 HG13 ILE 56 - HG3 MET 59 far 0 64 0 - 9.6-13.5 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 = 0.90: QB ALA 60 + HG2 MET 59 OK 70 99 75 94 2.5-5.7 8328=40, 8328/1.8=38...(11) QB ALA 60 + HG3 MET 59 OK 68 98 75 93 2.7-5.4 8328/1.8=42, 8328=36...(10) Violated in 5 structures by 0.19 A. Peak 10414 from aliabs.peaks (0.77, 2.40, 32.36 ppm; 5.04 A): 3 out of 6 assignments used, quality = 1.00: QD2 LEU 108 + HG2 MET 59 OK 98 99 100 99 3.7-5.2 10170/3.4=85, ~10169=31...(14) QD2 LEU 108 + HG3 MET 59 OK 78 98 80 100 3.2-5.5 10170/3.4=85...(15) QD1 LEU 108 + HG2 MET 59 OK 39 100 40 99 5.1-6.9 ~10170=56, 10169/3.4=48...(13) QD1 LEU 108 - HG3 MET 59 poor 20 100 20 - 5.2-6.8 QG2 VAL 73 - HG3 MET 59 far 0 99 0 - 8.6-11.1 QG2 VAL 73 - HG2 MET 59 far 0 99 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 10415 from aliabs.peaks (0.64, 2.40, 32.36 ppm; 5.73 A increased from 5.09 A): 2 out of 4 assignments used, quality = 0.96: QD2 LEU 64 + HG2 MET 59 OK 92 92 100 100 3.4-5.8 10409/3.4=83, ~10130=72...(22) QD2 LEU 64 + HG3 MET 59 OK 45 91 50 100 3.2-6.3 10409/3.4=83, ~10130=72...(24) QD1 ILE 56 - HG3 MET 59 far 0 97 0 - 7.8-11.2 QD1 ILE 56 - HG2 MET 59 far 0 97 0 - 8.4-10.9 Violated in 0 structures by 0.00 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 - 4.7-5.0 Violated in 20 structures by 1.41 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 - 6.6-6.9 Violated in 20 structures by 2.97 A. Peak 10418 from aliabs.peaks (1.35, 4.43, 57.91 ppm; 6.71 A increased from 5.37 A): 1 out of 1 assignment used, quality = 0.90: QB ALA 60 + HA ILE 58 OK 90 90 100 100 6.2-6.4 8320/3.2=80, ~8318=69...(5) Violated in 0 structures by 0.00 A. Peak 10419 from aliabs.peaks (2.21, 0.54, 10.83 ppm; 6.09 A increased from 5.73 A): 2 out of 3 assignments used, quality = 0.97: HB3 PRO 57 + QD1 ILE 58 OK 93 93 100 100 5.8-6.3 2.3/10594=95...(9) HB2 GLN 25 + QD1 ILE 58 OK 60 60 100 100 5.3-6.1 9830/8351=97...(3) HG2 GLU 28 - QD1 ILE 58 far 0 90 0 - 9.6-12.9 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 = 1.00: HA2 GLY 15 + HG13 ILE 58 OK 92 92 100 100 2.0-6.0 ~8285=48, ~8285=47...(18) HA2 GLY 15 + HG12 ILE 58 OK 81 96 85 100 3.5-7.5 ~8285=48, ~8285=47...(18) HA3 GLY 15 + HG12 ILE 58 OK 76 81 95 100 2.5-6.1 8285/2.1=56, 8280/3.2=37...(18) HA3 GLY 15 + HG13 ILE 58 OK 76 76 100 100 2.0-4.6 8285/2.1=56...(18) Violated in 0 structures by 0.00 A. Peak 10421 from aliabs.peaks (7.18, 1.66, 31.82 ppm; 5.76 A increased from 5.12 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 115 + HB2 PRO 57 OK 100 100 100 100 4.9-5.6 10589/1.8=96...(9) Violated in 0 structures by 0.00 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 3.7-4.5 9350=99, 9352/2.3=82...(9) QE TYR 115 - HB2 MET 46 far 0 99 0 - 7.2-8.6 Violated in 0 structures by 0.00 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 3.6-4.3 9683/11020=52, ~8402=47...(9) QD2 LEU 79 - HG2 PRO 57 far 0 71 0 - 9.4-9.8 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 7 assignments used, quality = 0.91: QD2 LEU 64 + HB2 PRO 57 OK 91 91 100 100 2.7-3.4 9879/2.3=78...(26) QD2 LEU 66 - HB2 PRO 57 far 0 63 0 - 5.5-7.4 QD1 ILE 56 - HB2 PRO 57 far 0 85 0 - 7.2-7.4 QD1 LEU 126 - HB VAL 71 far 0 92 0 - 8.4-9.0 QD2 LEU 66 - HB VAL 71 far 0 71 0 - 9.0-9.8 HB3 LEU 116 - HB VAL 71 far 0 97 0 - 9.3-9.5 QD2 LEU 64 - HB VAL 71 far 0 98 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 10425 from aliabs.peaks (0.90, 4.42, 62.46 ppm; 5.47 A): 1 out of 7 assignments used, quality = 0.99: QG2 ILE 56 + HA PRO 57 OK 99 99 100 100 3.9-4.4 8263/2.3=86...(8) HB2 LEU 64 - HA PRO 57 far 4 76 5 - 5.3-7.4 QD1 LEU 64 - HA PRO 57 far 0 63 0 - 6.9-7.4 QD1 LEU 97 - HA PRO 57 far 0 100 0 - 7.5-8.9 QG2 ILE 101 - HA PRO 57 far 0 100 0 - 8.1-9.2 QD1 ILE 101 - HA PRO 57 far 0 100 0 - 8.6-9.7 QD2 LEU 29 - HA PRO 57 far 0 63 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 10426 from aliabs.peaks (0.63, 4.42, 62.46 ppm; 5.24 A increased from 4.94 A): 1 out of 2 assignments used, quality = 0.78: QD2 LEU 64 + HA PRO 57 OK 78 78 100 100 5.0-5.2 10593/2.3=75...(12) QD1 ILE 56 - HA PRO 57 far 0 89 0 - 6.6-6.7 Violated in 0 structures by 0.00 A. Peak 10427 from aliabs.peaks (0.57, 4.42, 62.46 ppm; 5.53 A): 2 out of 2 assignments used, quality = 0.80: QG2 ILE 58 + HA PRO 57 OK 58 100 100 58 5.5-5.6 2.1/1554=29, ~10419=26...(4) QD1 ILE 58 + HA PRO 57 OK 53 68 100 77 4.2-4.6 1585/3.6=42, 3.2/1554=25...(6) 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 2.2-3.2 10595=100, 2.1/10597=79...(30) Violated in 0 structures by 0.00 A. Peak 10429 from aliabs.peaks (4.02, 0.89, 17.29 ppm; 3.68 A increased from 3.46 A): 2 out of 14 assignments used, quality = 0.98: HA VAL 63 + QG2 ILE 56 OK 92 100 100 92 2.8-3.7 8284/10135=49...(15) HB THR 107 + QG2 ILE 101 OK 81 99 85 97 3.6-4.1 3403/9169=53, 9243=53...(10) HB2 SER 103 - QG2 ILE 101 far 0 97 0 - 4.6-5.7 HB3 SER 138 - QG2 ILE 136 far 0 38 0 - 6.1-6.3 HB2 SER 138 - QG2 ILE 136 far 0 36 0 - 6.6-7.2 HB3 SER 100 - QG2 ILE 101 far 0 97 0 - 6.7-7.1 HA MET 113 - QG2 ILE 136 far 0 38 0 - 8.3-8.8 HA VAL 63 - QG2 ILE 101 far 0 100 0 - 8.6-9.4 HB2 SER 103 - QG2 ILE 136 far 0 56 0 - 8.6-10.2 HA LEU 69 - QG2 ILE 56 far 0 93 0 - 8.9-9.8 HB THR 107 - QG2 ILE 56 far 0 99 0 - 9.3-9.9 HA LYS 114 - QG2 ILE 56 far 0 78 0 - 9.5-10.5 HA LYS 114 - QG2 ILE 136 far 0 41 0 - 9.5-10.3 HB THR 107 - QG2 ILE 136 far 0 59 0 - 9.8-11.1 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 4 assignments used, quality = 0.96: QD PHE 23 + QG2 ILE 56 OK 96 99 100 97 3.4-4.6 8261/1463=73...(9) QD TYR 112 - QG2 ILE 56 far 0 78 0 - 7.7-8.9 QD PHE 38 - QG2 ILE 56 far 0 73 0 - 8.4-9.3 QD TYR 112 - QG2 ILE 136 far 0 41 0 - 8.5-9.0 Violated in 0 structures by 0.00 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 99 3.4-4.9 9352/11009=61...(12) QD TYR 27 - QG2 ILE 56 far 0 100 0 - 7.1-8.8 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 5 assignments used, quality = 0.98: * HB2 ASN 54 + HA ASN 54 OK 98 98 100 100 2.3-2.7 3.0=100 HB3 PHE 43 - HA ASN 54 far 0 98 0 - 5.8-7.5 HE2 LYS 114 - HA ASN 54 far 0 81 0 - 8.6-12.0 HB3 MET 46 - HA ASN 54 far 0 78 0 - 9.0-11.5 HB3 ASP 16 - HA ASN 54 far 0 98 0 - 9.9-18.4 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 2 assignments used, quality = 0.98: * HB3 ASN 54 + HA ASN 54 OK 98 98 100 100 3.0-3.0 3.0=100 HE3 LYS 114 - HA ASN 54 far 0 67 0 - 9.5-11.4 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 0 assignments used, quality = 0.00: Peak 10436 from aliabs.peaks (1.95, 4.82, 53.04 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.26: HB3 PRO 52 + HA ASN 54 OK 26 83 100 32 4.4-5.3 ~10447=12, ~3622=7...(5) HG2 PRO 52 - HA ASN 54 far 4 84 5 - 5.2-7.7 Violated in 4 structures by 0.03 A. Peak 10437 from aliabs.peaks (1.67, 4.82, 53.04 ppm; 4.82 A): 0 out of 1 assignment used, quality = 0.00: HG LEU 26 - HA ASN 54 far 0 74 0 - 9.1-11.6 Violated in 20 structures by 5.35 A. Peak 10438 from aliabs.peaks (1.59, 4.82, 53.04 ppm; 6.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 10439 from aliabs.peaks (4.80, 2.74, 39.16 ppm; 5.90 A): 1 out of 1 assignment used, quality = 0.85: * HA ASN 54 + HB2 ASN 54 OK 85 85 100 100 2.3-2.7 3.0=100 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 1 assignment used, quality = 0.85: * HA ASN 54 + HB3 ASN 54 OK 85 85 100 100 3.0-3.0 3.0=100 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 HE2 LYS 114 - HB3 ASN 54 far 0 65 0 - 6.2-11.0 HB3 ASP 137 - HB2 ASN 139 far 0 45 0 - 6.5-6.9 HB3 PHE 43 - HB2 ASP 40 far 0 55 0 - 7.2-7.8 HB3 PHE 43 - HB3 ASN 54 far 0 98 0 - 7.9-9.4 HB3 MET 46 - HB3 ASN 54 far 0 96 0 - 8.9-11.8 HB2 ASN 84 - HB2 ASN 139 far 0 59 0 - 8.9-9.3 HB3 ASP 16 - HB3 ASN 54 far 0 99 0 - 9.7-18.4 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 - 7.9-11.8 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; 5.23 A increased from 4.93 A): 2 out of 6 assignments used, quality = 0.91: HB3 GLU 37 + HB3 ASP 40 OK 86 86 100 100 4.6-5.5 3.0/758=75, ~757=61...(12) HB2 GLU 37 + HB3 ASP 40 OK 34 85 40 100 4.9-6.0 3.0/758=75, ~757=61...(12) HG3 PRO 52 - HB2 ASN 54 poor 18 81 30 76 3.8-7.7 ~10436=48, 2.3/10447=25...(7) HB3 ARG 124 - HB3 TYR 70 far 0 30 0 - 8.4-9.7 HB3 LYS 34 - HB3 ASP 40 far 0 81 0 - 8.7-9.5 HB2 GLN 111 - HB3 TYR 70 far 0 32 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 10447 from aliabs.peaks (1.92, 2.74, 39.16 ppm; 5.84 A): 3 out of 5 assignments used, quality = 0.80: HB3 PRO 52 + HB2 ASN 54 OK 50 96 65 80 4.2-6.7 ~11659=53, 10436/3.0=26...(7) HG2 PRO 52 + HB2 ASN 54 OK 38 95 45 90 5.4-7.9 ~10436=59, ~11659=59...(8) HB3 LEU 69 + HB3 TYR 70 OK 36 43 100 86 3.8-4.1 6706/3.6=75, 9902/4.4=23...(5) QE MET 68 - HB3 TYR 70 far 0 55 0 - 7.2-7.7 HB3 GLN 111 - HB3 TYR 70 far 0 32 0 - 9.7-10.5 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; 4.83 A increased from 4.54 A): 1 out of 4 assignments used, quality = 0.29: H LEU 42 + HB3 ASP 40 OK 29 43 100 66 4.7-4.9 3.7/6296=39, 6305/3.3=23...(7) H LEU 69 - HB3 TYR 70 far 3 35 10 - 4.7-5.6 H LEU 72 - HB3 TYR 70 far 0 51 0 - 5.8-6.3 H LEU 42 - HB3 TYR 70 far 0 27 0 - 9.0-9.6 Violated in 3 structures by 0.00 A. Peak 10450 from aliabs.peaks (7.40, 1.03, 20.95 ppm; 4.95 A increased from 4.40 A): 1 out of 3 assignments used, quality = 0.65: H LYS 114 + QG2 THR 110 OK 65 66 100 99 4.6-4.8 7398/9291=48, ~7374=40...(13) H LYS 114 - QG2 VAL 53 far 0 96 0 - 6.7-7.8 H ASP 41 - QG2 VAL 53 far 0 87 0 - 7.8-8.9 Violated in 0 structures by 0.00 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 0 37 0 - 6.4-8.9 HG3 PRO 57 - QG2 VAL 53 far 0 69 0 - 7.2-8.0 HG3 PRO 57 - QG2 THR 110 far 0 98 0 - 7.8-8.5 QB ALA 135 - QG2 THR 110 far 0 97 0 - 8.7-9.4 HG3 ARG 55 - QG2 THR 110 far 0 60 0 - 8.9-12.9 HB3 LEU 79 - QG2 THR 110 far 0 81 0 - 9.7-10.1 Violated in 20 structures by 1.82 A. Peak 10452 from aliabs.peaks (1.76, 1.04, 21.00 ppm; 6.19 A): 1 out of 7 assignments used, quality = 0.69: HG LEU 66 + QG2 VAL 53 OK 69 73 100 94 4.3-5.9 2.1/9862=83, ~9861=42...(4) HB3 ARG 55 - QG2 VAL 53 far 0 52 0 - 6.5-8.2 HG LEU 39 - QG2 VAL 53 far 0 67 0 - 7.5-8.5 HB2 ARG 49 - QG2 VAL 53 far 0 52 0 - 7.6-9.2 HG3 ARG 140 - QG2 THR 110 far 0 78 0 - 8.1-10.6 HB3 MET 59 - QG2 THR 110 far 0 90 0 - 9.2-11.2 HB ILE 83 - QG2 THR 110 far 0 98 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 10453 from aliabs.peaks (2.41, 3.27, 50.40 ppm; 5.53 A increased from 5.21 A): 1 out of 4 assignments used, quality = 0.94: QE MET 46 + HD2 PRO 52 OK 94 95 100 99 5.0-5.6 10700/4.6=72...(7) HG2 GLN 47 - HD2 PRO 52 far 9 90 10 - 5.5-7.7 HG2 MET 46 - HD2 PRO 52 far 0 98 0 - 5.9-7.5 HG3 GLN 47 - HD2 PRO 52 far 0 90 0 - 6.9-7.9 Violated in 1 structures by 0.00 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 2.3-3.2 10674/3.0=75...(11) HA3 GLY 50 + HD3 PRO 52 OK 76 81 95 100 2.9-4.9 1.8/9831=67, 3.6/8205=66...(12) Violated in 0 structures by 0.00 A. Peak 10455 from aliabs.peaks (2.40, 3.54, 50.40 ppm; 5.58 A increased from 5.26 A): 4 out of 4 assignments used, quality = 0.99: QE MET 46 + HD3 PRO 52 OK 90 90 100 100 5.3-5.8 10453/1.8=83...(7) HG3 GLN 47 + HD3 PRO 52 OK 69 85 85 96 5.3-6.3 3.6/10672=66, ~10678=48...(8) HG2 GLN 47 + HD3 PRO 52 OK 58 85 70 98 3.9-6.3 3.6/10672=66...(8) HG2 MET 46 + HD3 PRO 52 OK 43 99 45 96 5.5-7.1 10715/3.0=64, ~10453=52...(7) Violated in 0 structures by 0.00 A. Peak 10456 from aliabs.peaks (2.41, 4.10, 62.20 ppm; 4.01 A): 2 out of 5 assignments used, quality = 0.95: QE MET 46 + HA PRO 52 OK 84 97 100 87 3.1-4.2 10687/3.6=37, 10694=35...(8) HG2 MET 46 + HA PRO 52 OK 70 96 100 73 2.5-3.7 10715/2.3=29...(11) HG2 GLN 47 - HA PRO 52 far 14 95 15 - 4.1-6.1 HG3 GLN 47 - HA PRO 52 far 0 95 0 - 4.9-6.0 HB3 PRO 118 - HA PRO 52 far 0 100 0 - 9.9-11.3 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 1.9-3.1 8174=98, 10674/2.3=85...(13) 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 2.1-2.9 10674=95, 8174/2.3=75...(15) HA3 GLY 50 - HB2 PRO 52 far 0 100 0 - 5.4-7.6 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 3.4-4.3 2.9/8174=76...(13) HB2 GLN 47 + HA PRO 52 OK 63 63 100 100 2.2-4.1 2.9/8174=76...(11) Violated in 0 structures by 0.00 A. Peak 10460 from aliabs.peaks (2.04, 0.97, 18.95 ppm; 5.87 A increased from 5.21 A): 1 out of 2 assignments used, quality = 0.96: HB2 PRO 52 + QG2 THR 51 OK 96 96 100 100 5.4-5.7 3.0/8214=93, 2.3/8228=74...(8) HG3 GLU 122 - QG2 THR 51 far 0 60 0 - 8.3-10.9 Violated in 0 structures by 0.00 A. Peak 10461 from aliabs.peaks (1.91, 0.97, 18.95 ppm; 5.72 A): 2 out of 4 assignments used, quality = 0.94: HB2 PRO 118 + QG2 THR 51 OK 90 92 100 98 4.5-6.0 11511/8216=54...(8) HG2 PRO 52 + QG2 THR 51 OK 38 76 50 100 5.9-6.2 2.3/8214=97, 1.8/8228=75...(6) HB3 PRO 52 - QG2 THR 51 far 0 78 0 - 6.1-6.4 HB3 GLN 111 - QG2 THR 51 far 0 89 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 10462 from aliabs.peaks (3.20, 0.97, 18.95 ppm; 5.04 A): 1 out of 4 assignments used, quality = 0.93: HG3 MET 46 + QG2 THR 51 OK 93 93 100 99 4.2-4.6 3.3/10700=67...(8) HB3 TYR 117 - QG2 THR 51 far 0 92 0 - 6.2-7.3 HD3 ARG 55 - QG2 THR 51 far 0 100 0 - 8.5-13.7 HD2 ARG 55 - QG2 THR 51 far 0 100 0 - 9.0-14.7 Violated in 0 structures by 0.00 A. Peak 10463 from aliabs.peaks (4.27, 0.97, 18.95 ppm; 4.77 A increased from 3.81 A): 2 out of 3 assignments used, quality = 1.00: HA ARG 49 + QG2 THR 51 OK 100 100 100 100 4.2-5.0 10466=69, 3.6/8192=66...(10) HA2 GLY 50 + QG2 THR 51 OK 93 93 100 100 4.2-4.8 3.6/6489=83, 2.9/8192=74...(10) HA PRO 118 - QG2 THR 51 far 0 60 0 - 6.0-7.4 Violated in 0 structures by 0.00 A. Peak 10464 from aliabs.peaks (1.99, 4.25, 44.44 ppm; 6.80 A increased from 6.55 A): 1 out of 1 assignment used, quality = 0.99: HG3 PRO 52 + HA2 GLY 50 OK 99 99 100 100 6.0-7.1 2.3/9831=100...(12) Violated in 10 structures by 0.04 A. Peak 10465 from aliabs.peaks (1.93, 4.25, 44.44 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.99: HG2 PRO 52 + HA2 GLY 50 OK 99 99 100 100 5.5-6.9 2.3/9831=100...(13) HB3 PRO 52 - HA2 GLY 50 far 0 99 0 - 7.5-8.3 HB2 PRO 118 - HA2 GLY 50 far 0 100 0 - 9.6-11.4 Violated in 5 structures by 0.02 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 4.2-5.0 11393/3.0=72...(10) 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 2.0-3.6 11393=94, 8226/3.0=92...(12) QG2 ILE 91 - HB3 ARG 109 far 0 30 0 - 7.0-8.4 QG1 VAL 53 - HB2 ARG 49 far 0 68 0 - 9.9-11.5 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 1 assignment used, quality = 0.89: QG2 THR 51 + HB3 ARG 49 OK 89 89 100 100 3.4-4.2 11393/1.8=73...(12) Violated in 0 structures by 0.00 A. Peak 10469 from aliabs.peaks (4.22, 1.61, 25.35 ppm; 5.21 A increased from 4.90 A): 1 out of 3 assignments used, quality = 1.00: HA PHE 45 + HG3 LYS 48 OK 100 100 100 100 2.9-5.0 1020/2.9=85, 8186/1.8=84...(9) HA PHE 43 - HG3 LYS 48 far 0 71 0 - 7.5-10.4 HA PHE 67 - HG3 LYS 34 far 0 60 0 - 9.5-10.1 Violated in 0 structures by 0.00 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 2.3-3.2 3.0/10674=94...(11) HB2 PHE 45 - HA GLN 47 far 0 99 0 - 7.3-7.9 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 3.9-4.5 3.0/10674=82...(11) 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 2.1-2.9 2.3/8174=65, 10458=64...(14) HD2 ARG 49 - HA GLN 47 far 0 71 0 - 6.9-8.2 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 - 5.6-6.0 HB2 LYS 48 - HA GLN 47 far 0 65 0 - 6.5-6.6 Violated in 20 structures by 1.51 A. Peak 10474 from aliabs.peaks (1.89, 2.36, 28.08 ppm; 5.23 A): 0 out of 2 assignments used, quality = 0.00: HB3 LYS 48 - HB2 GLN 47 far 0 87 0 - 6.1-6.8 HB2 LYS 48 - HB2 GLN 47 far 0 73 0 - 7.2-7.5 Violated in 20 structures by 0.97 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 1.9-2.5 10472/2.9=85...(25) HD2 ARG 49 - HB2 GLN 47 far 0 92 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 10476 from aliabs.peaks (4.16, 2.36, 28.08 ppm; 6.16 A increased from 5.19 A): 2 out of 2 assignments used, quality = 1.00: HB3 SER 44 + HB2 GLN 47 OK 100 100 100 100 5.5-6.3 3.0/1099=93, ~1109=72...(18) HB2 SER 44 + HB2 GLN 47 OK 45 100 45 100 6.2-7.2 3.0/1099=93, ~1109=72...(18) Violated in 0 structures by 0.00 A. Peak 10477 from aliabs.peaks (4.09, 2.42, 33.14 ppm; 4.33 A): 1 out of 6 assignments used, quality = 0.42: HA PRO 52 + HG2 GLN 47 OK 42 90 50 93 4.1-6.1 8174/3.6=55, ~10678=32...(12) HA PRO 52 - HG3 GLN 47 far 0 90 0 - 4.9-6.0 HA LEU 132 - HG3 GLN 133 far 0 95 0 - 7.1-7.2 HA LEU 132 - HG2 GLN 133 far 0 96 0 - 7.8-7.9 HA VAL 53 - HG2 GLN 47 far 0 99 0 - 8.2-10.3 HA VAL 53 - HG3 GLN 47 far 0 99 0 - 9.1-10.3 Violated in 17 structures by 0.72 A. Peak 10478 from aliabs.peaks (8.41, 2.42, 18.74 ppm; 5.37 A increased from 5.06 A): 1 out of 1 assignment used, quality = 0.94: H TYR 117 + QE MET 46 OK 94 99 100 95 4.9-5.3 9390/10696=68...(8) Violated in 0 structures by 0.00 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 4.2-4.5 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 0 100 0 - 5.2-6.1 HB3 ASN 54 - QE MET 46 far 0 76 0 - 6.1-7.7 HB3 ASP 41 - QE MET 46 far 0 76 0 - 9.3-9.9 Violated in 20 structures by 0.89 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 3.4-4.2 2.9/10696=85...(15) HB2 TYR 119 - QE MET 46 far 0 93 0 - 6.6-7.2 HE3 LYS 48 - QE MET 46 far 0 100 0 - 8.4-10.7 HE2 LYS 48 - QE MET 46 far 0 100 0 - 8.9-10.4 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 - 7.5-8.0 Violated in 20 structures by 3.37 A. Peak 10485 from aliabs.peaks (4.07, 2.42, 18.74 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.98: HA VAL 53 + QE MET 46 OK 98 98 100 100 2.6-4.0 1397/10699=77...(22) HD3 PRO 118 - QE MET 46 far 0 87 0 - 4.8-5.6 Violated in 0 structures by 0.00 A. Peak 10486 from aliabs.peaks (4.19, 2.42, 18.74 ppm; 4.74 A): 1 out of 4 assignments used, quality = 0.98: HA PHE 43 + QE MET 46 OK 98 99 100 99 3.6-4.3 971/1084=56...(15) HA PHE 45 - QE MET 46 far 0 63 0 - 7.1-7.5 HA GLU 120 - QE MET 46 far 0 68 0 - 9.6-10.2 HA PHE 67 - QE MET 46 far 0 95 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 10487 from aliabs.peaks (4.36, 2.42, 18.74 ppm; 4.59 A increased from 3.86 A): 1 out of 2 assignments used, quality = 1.00: HB THR 51 + QE MET 46 OK 100 100 100 100 4.1-4.5 2.1/10700=93, 8223=93...(9) HA ILE 56 - QE MET 46 far 0 83 0 - 7.1-7.6 Violated in 0 structures by 0.00 A. Peak 10488 from aliabs.peaks (4.53, 2.42, 18.74 ppm; 3.26 A): 1 out of 1 assignment used, quality = 0.98: HA TYR 115 + QE MET 46 OK 98 100 100 98 1.8-1.9 10277=78, 2.9/10482=36...(14) Violated in 0 structures by 0.00 A. Peak 10489 from aliabs.peaks (2.11, 2.42, 18.74 ppm; 4.21 A increased from 3.55 A): 1 out of 4 assignments used, quality = 0.89: HB VAL 53 + QE MET 46 OK 89 89 100 100 3.7-4.1 2.1/10699=96...(19) HG2 PRO 118 - QE MET 46 far 0 100 0 - 4.5-5.2 HG2 GLN 111 - QE MET 46 far 0 92 0 - 8.9-9.8 HG2 GLU 122 - QE MET 46 far 0 85 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 10490 from aliabs.peaks (1.66, 2.42, 18.74 ppm; 5.52 A increased from 4.65 A): 1 out of 6 assignments used, quality = 0.96: HB2 LYS 114 + QE MET 46 OK 96 97 100 99 4.7-5.7 10258/8170=77...(4) HD3 LYS 48 - QE MET 46 far 0 96 0 - 7.7-8.7 HD2 LYS 48 - QE MET 46 far 0 100 0 - 8.2-9.8 HB2 PRO 57 - QE MET 46 far 0 100 0 - 9.3-10.3 HG LEU 26 - QE MET 46 far 0 60 0 - 9.6-10.4 HB3 LEU 26 - QE MET 46 far 0 93 0 - 9.9-10.7 Violated in 2 structures by 0.01 A. Peak 10491 from aliabs.peaks (1.42, 2.42, 18.74 ppm; 5.16 A increased from 4.35 A): 1 out of 4 assignments used, quality = 0.74: HG2 ARG 49 + QE MET 46 OK 74 83 100 89 4.6-5.0 3.0/10693=56...(8) HG LEU 116 - QE MET 46 far 14 95 15 - 5.3-6.0 HD2 LYS 114 - QE MET 46 far 0 99 0 - 6.7-8.1 HG2 LYS 48 - QE MET 46 far 0 68 0 - 7.8-9.6 Violated in 0 structures by 0.00 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 1.8-2.0 2.1/10493=38, 8245=37...(24) QD2 LEU 116 - QE MET 46 far 0 97 0 - 4.7-5.1 QD1 LEU 116 - QE MET 46 far 0 87 0 - 6.1-6.7 QD2 LEU 69 - QE MET 46 far 0 100 0 - 7.4-7.9 QG2 THR 110 - QE MET 46 far 0 83 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 10493 from aliabs.peaks (0.92, 2.42, 18.74 ppm; 4.09 A increased from 3.85 A): 1 out of 2 assignments used, quality = 0.85: QG1 VAL 53 + QE MET 46 OK 85 85 100 100 3.7-4.0 2.1/10699=95...(22) QG2 ILE 56 - QE MET 46 far 0 63 0 - 6.8-7.8 Violated in 0 structures by 0.00 A. Peak 10494 from aliabs.peaks (0.54, 2.42, 18.74 ppm; 4.21 A increased from 3.96 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 42 + QE MET 46 OK 95 96 100 100 3.9-4.1 8147=56, 8151/3.3=54...(16) QD1 ILE 58 - QE MET 46 far 0 99 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 10495 from aliabs.peaks (0.35, 2.42, 18.74 ppm; 5.35 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 42 + QE MET 46 OK 100 100 100 100 4.0-4.9 2.1/10701=97...(16) 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 3 assignments used, quality = 1.00: QG2 VAL 53 + HG2 MET 46 OK 100 100 100 100 2.3-3.1 10699/3.3=99...(29) QD2 LEU 116 + HG2 MET 46 OK 29 98 30 98 5.6-7.0 8143/10708=74...(11) QD1 LEU 116 - HG2 MET 46 far 0 85 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 10497 from aliabs.peaks (1.02, 2.72, 31.74 ppm; 5.06 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 53 + HB3 MET 46 OK 100 100 100 100 3.8-4.7 10699/1085=90...(20) QD2 LEU 116 - HB3 MET 46 far 0 98 0 - 5.8-7.0 QD1 LEU 116 - HB3 MET 46 far 0 85 0 - 8.1-9.4 HG3 LYS 114 - HB3 MET 46 far 0 60 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 10498 from aliabs.peaks (1.03, 2.19, 31.74 ppm; 5.88 A): 1 out of 11 assignments used, quality = 0.99: QG2 VAL 53 + HB2 MET 46 OK 99 99 100 100 3.2-4.7 10699/1084=99...(16) QD2 LEU 116 - HB2 MET 46 poor 20 100 20 - 5.8-7.4 QD2 LEU 69 - HB3 PRO 57 far 0 91 0 - 6.4-6.8 QG2 THR 110 - HB3 PRO 57 far 0 97 0 - 6.4-7.1 HG3 LYS 114 - HB3 PRO 57 far 0 84 0 - 7.4-9.0 QG2 VAL 53 - HB3 PRO 57 far 0 98 0 - 7.6-8.7 QD1 LEU 116 - HB3 PRO 57 far 0 59 0 - 8.2-9.0 QD1 LEU 116 - HB2 MET 46 far 0 60 0 - 8.2-9.7 HB2 LEU 116 - HB2 MET 46 far 0 83 0 - 8.5-10.9 HG3 LYS 114 - HB2 MET 46 far 0 85 0 - 9.1-11.7 QD2 LEU 116 - HB3 PRO 57 far 0 100 0 - 9.3-10.0 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 7 assignments used, quality = 0.99: QG2 ILE 56 + HB3 PRO 57 OK 92 92 100 100 4.6-4.8 8263/1.8=100...(19) HB2 LEU 64 + HB3 PRO 57 OK 91 91 100 100 4.9-7.0 3.1/10500=95, ~10424=90...(30) QD1 LEU 97 - HB3 PRO 57 far 0 97 0 - 7.2-8.4 QG2 ILE 101 - HB3 PRO 57 far 0 95 0 - 7.9-9.0 QG1 VAL 63 - HB3 PRO 57 far 0 62 0 - 8.6-8.9 QD1 ILE 101 - HB3 PRO 57 far 0 96 0 - 8.6-9.6 HB2 LEU 108 - HB3 PRO 57 far 0 70 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 10500 from aliabs.peaks (0.65, 2.19, 31.74 ppm; 5.14 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 64 + HB3 PRO 57 OK 100 100 100 100 3.8-4.2 9879/2.3=99...(27) QD1 ILE 56 - HB3 PRO 57 far 0 99 0 - 7.2-7.4 HB3 LEU 116 - HB2 MET 46 far 0 83 0 - 7.9-10.4 QD1 ILE 56 - HB2 MET 46 far 0 100 0 - 9.5-11.7 QD2 LEU 79 - HB2 MET 46 far 0 90 0 - 9.6-12.1 Violated in 0 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 2.7-3.3 8216/8194=65...(12) 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 4 assignments used, quality = 0.00: QE TYR 27 - HB2 SER 44 far 0 100 0 - 9.2-10.8 HZ PHE 43 - HB3 SER 44 far 0 60 0 - 9.3-11.3 QE TYR 27 - HB3 SER 44 far 0 100 0 - 9.3-10.9 HZ PHE 43 - HB2 SER 44 far 0 60 0 - 9.5-10.4 Violated in 20 structures by 3.58 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 - HB3 SER 44 far 0 96 0 - 6.2-8.3 HB2 ASP 40 - HB2 SER 44 far 0 96 0 - 6.3-7.5 Violated in 20 structures by 0.89 A. Peak 10506 from aliabs.peaks (6.32, 0.35, 25.42 ppm; 4.88 A): 2 out of 2 assignments used, quality = 0.97: QD TYR 119 + QD2 LEU 42 OK 87 87 100 100 3.8-4.9 10735=99, 8160/2.1=92...(23) QE PHE 38 + QD2 LEU 42 OK 75 76 100 99 2.4-2.9 2.2/8162=89...(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; 6.41 A increased from 6.04 A): 1 out of 1 assignment used, quality = 0.95: H PHE 45 + QD2 LEU 42 OK 95 96 100 100 5.9-6.4 917/3.8=75, ~10740=74...(5) Violated in 0 structures by 0.00 A. Peak 10509 from aliabs.peaks (1.27, 4.47, 57.45 ppm; 4.56 A increased from 4.06 A): 2 out of 3 assignments used, quality = 0.84: QG2 THR 102 + HA SER 103 OK 73 81 90 100 3.5-4.9 10187=100, 3371/10186=65...(6) QB ALA 104 + HA SER 103 OK 41 48 100 86 4.3-4.5 3.7/9209=60, 9205=43...(5) QG2 THR 99 - HA SER 103 far 0 81 0 - 8.3-10.4 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 2 assignments used, quality = 0.63: H LEU 39 + QD2 LEU 39 OK 63 63 100 100 3.3-3.6 4.8=84, 2.9/862=82...(11) H VAL 71 - QD2 LEU 39 far 0 81 0 - 6.5-7.1 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 5 assignments used, quality = 1.00: HB3 PHE 67 + QD1 LEU 39 OK 99 99 100 100 3.7-4.5 ~8128=67, 6655/8406=64...(16) HB3 TYR 27 + QD1 LEU 39 OK 71 71 100 100 4.5-5.5 3.0/8046=97, 2.6/8127=41...(11) HB2 ASP 30 - QD1 LEU 39 far 0 63 0 - 6.8-8.4 HB2 TYR 115 - QD1 LEU 39 far 0 99 0 - 7.9-8.9 HB2 TYR 119 - QD1 LEU 39 far 0 99 0 - 10.0-10.6 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 2.5-4.0 4.4=100 H VAL 71 - HB3 PHE 38 far 0 65 0 - 7.5-8.5 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 2.6-3.9 4.4=100 H LEU 39 + HB3 ASP 40 OK 60 62 100 98 4.7-5.1 6269/3.3=77, ~6279=73...(6) 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 = 0.91: HA LYS 34 + HB2 GLU 37 OK 84 95 100 88 2.2-3.7 10889/6228=48...(5) HA LYS 34 + HB3 GLU 37 OK 45 96 55 85 3.7-4.5 10918/3.0=47...(5) HD3 PRO 33 - HB2 GLU 37 far 0 98 0 - 8.2-9.3 HD3 PRO 33 - HB3 GLU 37 far 0 99 0 - 9.8-10.8 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 3 assignments used, quality = 1.00: HA3 GLY 77 + HB3 GLU 81 OK 94 94 100 100 2.7-3.0 8768/3.0=64, 8773/3.0=63...(21) HA3 GLY 77 + HB2 GLU 81 OK 92 92 100 100 2.7-2.9 8768/3.0=64, 8773/3.0=63...(22) HA TYR 70 - HB3 GLU 81 far 0 60 0 - 9.9-10.3 Violated in 0 structures by 0.00 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 - 8.0-8.2 HA MET 113 - HB2 PRO 129 far 0 61 0 - 9.3-10.0 Violated in 20 structures by 3.03 A. Peak 10519 from aliabs.peaks (4.64, 1.96, 31.69 ppm; 6.70 A): 2 out of 4 assignments used, quality = 0.99: HA ASP 32 + HB2 LYS 34 OK 98 100 100 98 5.9-6.3 10798/6164=97, ~8089=23 HA MET 11 + HB3 MET 11 OK 40 40 100 100 2.6-2.9 3.0=100 HA GLN 62 - HB3 PRO 98 far 0 71 0 - 10.0-11.5 HA GLN 62 - HB3 MET 11 far 0 76 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 10520 from aliabs.peaks (4.64, 2.03, 31.69 ppm; 5.11 A increased from 4.54 A): 1 out of 2 assignments used, quality = 0.95: HA ASP 32 + HB2 PRO 33 OK 95 95 100 100 4.8-4.9 9783=100, 423/3.0=96...(13) HA ASP 32 - HB3 LYS 34 far 0 100 0 - 7.1-7.5 Violated in 0 structures by 0.00 A. Peak 10522 from aliabs.peaks (2.40, 1.63, 25.32 ppm; 6.27 A): 3 out of 7 assignments used, quality = 0.92: HG3 GLN 47 + HG3 LYS 48 OK 58 58 100 100 2.9-4.6 10427=83, 4.9/1183=65...(14) HG2 GLN 47 + HG3 LYS 48 OK 58 58 100 100 4.5-5.9 1.8/10427=97, ~10305=71...(11) HB3 PRO 33 + HG3 LYS 34 OK 57 57 100 100 4.9-5.6 2.3/10968=100...(16) HG3 GLU 37 - HG3 LYS 34 poor 7 81 25 37 5.5-8.7 9775/4.0=36 HG2 MET 46 - HG3 LYS 48 far 4 80 5 - 6.0-9.8 QE MET 46 - HG3 LYS 48 far 0 64 0 - 7.2-9.8 HB3 PRO 118 - HG3 LYS 48 far 0 74 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 10523 from aliabs.peaks (2.41, 1.79, 28.26 ppm; 5.01 A increased from 4.45 A): 1 out of 4 assignments used, quality = 0.76: HB3 PRO 33 + HD2 LYS 34 OK 76 76 100 100 4.8-4.9 ~10968=50, ~10995=38...(30) HG3 GLU 37 - HD2 LYS 34 far 9 63 15 - 4.9-8.0 HG3 GLU 37 - HD3 LYS 34 far 6 58 10 - 4.6-8.1 HB3 PRO 33 - HD3 LYS 34 far 0 70 0 - 5.8-6.3 Violated in 0 structures by 0.00 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; 4.53 A increased from 3.62 A): 2 out of 2 assignments used, quality = 0.99: HA ASP 32 + HG2 PRO 33 OK 96 96 100 100 4.3-4.6 424/2.3=92, 422/2.3=91...(12) HA ASP 32 + HG3 PRO 33 OK 82 82 100 100 4.3-4.5 424/2.3=92, 422/2.3=91...(13) Violated in 0 structures by 0.00 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 - 7.0-7.4 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 2.2-3.1 3.6/9779=89, 8442=82...(13) QE PHE 67 + QD1 LEU 29 OK 55 60 100 92 4.9-5.5 6.1/8407=46, 4.4/8063=42...(10) QD TYR 70 - QD1 LEU 29 far 10 100 10 - 5.5-7.9 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 4.1-4.8 8065/3.1=91, 8066/374=81...(16) HG3 GLU 28 - HB3 LEU 29 far 0 87 0 - 8.0-8.8 Violated in 0 structures by 0.00 A. Peak 10532 from aliabs.peaks (2.38, 0.92, 23.00 ppm; 3.44 A): 2 out of 4 assignments used, quality = 0.81: HG3 GLN 25 + QD2 LEU 29 OK 67 73 100 92 1.9-2.8 3.5/8073=39...(14) HG2 GLN 25 + QD2 LEU 29 OK 42 100 45 93 3.1-4.1 3.5/8073=39...(14) HG2 MET 59 - QD2 LEU 29 far 0 81 0 - 7.7-9.9 HG3 MET 59 - QD2 LEU 29 far 0 73 0 - 7.9-10.5 Violated in 0 structures by 0.00 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 - 8.3-9.8 Violated in 20 structures by 3.16 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 - 8.2-9.0 HB ILE 56 - HG LEU 29 far 0 100 0 - 9.5-10.4 HB2 LYS 34 - HG LEU 29 far 0 73 0 - 9.6-11.3 Violated in 20 structures by 3.94 A. Peak 10535 from aliabs.peaks (2.42, 3.94, 58.31 ppm; 5.08 A): 2 out of 2 assignments used, quality = 0.86: HG3 GLN 25 + HA LEU 29 OK 69 73 100 93 3.6-4.8 8066/372=74...(7) HG2 MET 68 + HA LEU 29 OK 54 99 65 84 4.6-5.5 9915/4.0=56...(7) Violated in 0 structures by 0.00 A. Peak 10536 from aliabs.peaks (2.97, 0.92, 23.00 ppm; 4.85 A): 1 out of 5 assignments used, quality = 0.86: HB3 PHE 67 + QD2 LEU 29 OK 86 93 100 93 4.2-4.9 ~8063=36, ~10844=33...(12) HB2 ASP 30 - QD2 LEU 29 far 0 99 0 - 5.6-7.0 HB3 TYR 27 - QD2 LEU 29 far 0 100 0 - 6.6-7.0 HB2 HIS 14 - QD2 LEU 29 far 0 99 0 - 7.5-15.8 HB2 TYR 115 - QD2 LEU 29 far 0 92 0 - 9.5-10.4 Violated in 2 structures by 0.00 A. Peak 10537 from aliabs.peaks (4.07, 0.92, 23.00 ppm; 3.47 A): 2 out of 3 assignments used, quality = 0.98: HA LEU 26 + QD2 LEU 29 OK 98 99 100 99 2.1-2.6 8060/2.1=66, 9769/2.1=58...(20) HA GLN 25 + QD2 LEU 29 OK 35 95 40 92 3.5-4.0 3.9/8066=32, 10940=31...(13) HA LYS 24 - QD2 LEU 29 far 0 87 0 - 6.6-7.0 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 3 assignments used, quality = 0.96: HB2 ASN 84 + QB ALA 135 OK 96 96 100 100 3.7-3.9 1.8/9645=91, 3.5/8848=86...(8) HB2 ASP 137 - QB ALA 135 far 0 89 0 - 6.0-6.4 HB3 CYS 121 - QB ALA 135 far 0 100 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 10540 from aliabs.peaks (3.04, 2.45, 36.17 ppm; 6.09 A): 1 out of 5 assignments used, quality = 0.93: HB2 TYR 27 + HG3 GLU 28 OK 93 93 100 100 3.5-4.4 1.8/8049=100...(9) HE2 LYS 36 - HG3 GLU 28 far 0 78 0 - 7.8-13.0 HE3 LYS 36 - HG3 GLU 28 far 0 76 0 - 8.4-13.4 HB3 ASP 65 - HG3 GLU 28 far 0 100 0 - 9.4-13.0 HB3 ASP 30 - HG3 GLU 28 far 0 68 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 10541 from aliabs.peaks (0.92, 4.55, 55.40 ppm; 5.68 A increased from 5.35 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 29 + HA GLU 28 OK 100 100 100 100 5.2-5.5 8058=99, 6125/3.6=93...(6) QG1 VAL 63 - HA GLU 28 far 0 95 0 - 8.3-8.7 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 = 0.98: HD2 LYS 24 + HG3 GLU 28 OK 98 99 100 99 3.6-5.3 3.0/8054=78...(7) HB3 LEU 26 - HG3 GLU 28 far 0 71 0 - 7.7-8.6 Violated in 2 structures by 0.01 A. Peak 10543 from aliabs.peaks (1.31, 2.45, 36.17 ppm; 5.21 A): 1 out of 1 assignment used, quality = 0.99: HG3 LYS 24 + HG3 GLU 28 OK 99 99 100 100 2.1-4.3 1.8/8054=94, 11372=94...(9) Violated in 0 structures by 0.00 A. Peak 10544 from aliabs.peaks (0.95, 4.06, 57.28 ppm; 3.51 A): 1 out of 9 assignments used, quality = 0.73: QD1 LEU 29 + HA LEU 26 OK 73 73 100 99 2.0-2.8 2.1/10851=68, 8060=62...(20) QG2 VAL 63 - HA LEU 26 far 5 100 5 - 3.8-4.4 HG3 ARG 35 - HA LEU 26 far 0 98 0 - 4.5-6.5 QG1 VAL 63 - HA LEU 26 far 0 76 0 - 4.7-5.2 HB2 LEU 39 - HA LEU 26 far 0 68 0 - 6.3-7.1 HG3 ARG 35 - HA LYS 34 far 0 82 0 - 6.5-7.7 HB2 LEU 39 - HA LYS 34 far 0 52 0 - 7.5-8.4 QG1 VAL 53 - HA LEU 26 far 0 87 0 - 7.6-8.4 QD1 LEU 29 - HA LYS 34 far 0 56 0 - 8.7-9.4 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 7 assignments used, quality = 0.94: QD2 LEU 29 + HA LEU 26 OK 87 87 100 100 2.1-2.6 2.1/8060=88, 2.1/9769=81...(22) QG2 VAL 80 + HA LEU 132 OK 56 56 100 100 1.9-1.9 8748=99, 8754/2.9=76...(23) QG1 VAL 63 - HA LEU 26 far 0 68 0 - 4.7-5.2 QG2 ILE 56 - HA LEU 26 far 0 90 0 - 5.3-5.9 QG2 ILE 136 - HA LEU 132 far 0 50 0 - 6.7-6.9 HB2 LEU 64 - HA LEU 26 far 0 95 0 - 9.0-9.7 QD1 LEU 97 - HA LEU 26 far 0 97 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 10546 from aliabs.peaks (0.70, 4.06, 57.28 ppm; 5.23 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 39 + HA LEU 26 OK 100 100 100 100 4.2-4.6 8121/3.8=82...(14) QD1 ILE 83 + HA LEU 132 OK 45 45 100 100 3.5-4.0 9984/8748=82...(9) QD2 LEU 66 - HA LEU 26 far 10 97 10 - 4.9-6.3 QD2 LEU 39 - HA LYS 34 far 0 86 0 - 8.0-8.3 QD2 LEU 87 - HA LEU 132 far 0 47 0 - 9.7-12.1 QD1 LEU 87 - HA LEU 132 far 0 30 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 10547 from aliabs.peaks (0.60, 4.06, 57.28 ppm; 6.80 A): 1 out of 4 assignments used, quality = 0.55: QD1 LEU 132 + HA LEU 132 OK 55 55 100 100 2.1-2.3 4.0=100 QD1 LEU 66 - HA LEU 26 poor 20 100 20 - 6.9-7.4 QG1 VAL 71 - HA LYS 34 far 0 85 0 - 9.1-10.2 QG2 ILE 58 - HA LEU 26 far 0 63 0 - 9.2-10.0 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 3 assignments used, quality = 0.63: H LEU 66 + QD1 LEU 26 OK 63 63 100 100 3.0-3.3 10878/2.1=64...(17) H LEU 66 - QD1 LEU 69 far 0 29 0 - 5.4-5.7 H LEU 97 - QD1 LEU 69 far 0 54 0 - 6.1-6.3 Violated in 0 structures by 0.00 A. Peak 10549 from aliabs.peaks (7.32, 1.20, 24.08 ppm; 4.63 A): 2 out of 7 assignments used, quality = 0.95: H PHE 67 + QD1 LEU 26 OK 92 92 100 100 3.5-4.1 8408=81, 11233/2.1=75...(16) QD PHE 43 + QD1 LEU 26 OK 42 73 100 57 4.5-4.8 11523/9863=30...(6) QD TYR 115 - QD1 LEU 26 poor 19 96 20 - 4.7-6.3 H PHE 67 - QD1 LEU 69 far 0 48 0 - 6.1-6.4 QD TYR 115 - QD1 LEU 69 far 0 51 0 - 7.3-7.8 H ASP 30 - QD1 LEU 26 far 0 90 0 - 7.6-8.5 H ASP 30 - QD1 LEU 69 far 0 47 0 - 10.0-10.9 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 3 assignments used, quality = 0.00: QE PHE 67 - QD1 LEU 26 far 0 87 0 - 7.4-8.2 QE PHE 67 - QD1 LEU 69 far 0 44 0 - 8.5-8.8 HZ PHE 67 - QD1 LEU 26 far 0 71 0 - 9.2-10.1 Violated in 20 structures by 1.62 A. Peak 10551 from aliabs.peaks (6.94, 1.20, 24.08 ppm; 6.80 A): 2 out of 3 assignments used, quality = 1.00: QD PHE 23 + QD1 LEU 26 OK 99 100 100 100 3.8-4.8 10555/2.1=83...(8) QD TYR 112 + QD1 LEU 69 OK 53 53 100 100 3.6-3.8 8459/2.1=100...(17) QD TYR 112 - QD1 LEU 26 far 0 97 0 - 8.1-8.8 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 - 8.4-8.6 Violated in 20 structures by 2.83 A. Peak 10553 from aliabs.peaks (4.36, 1.08, 26.57 ppm; 4.14 A): 1 out of 4 assignments used, quality = 1.00: HA ASP 65 + QD2 LEU 26 OK 100 100 100 100 2.2-2.6 10818=96, 10902/2.1=69...(20) HA ILE 56 - QD2 LEU 26 far 0 89 0 - 5.6-6.0 HA ASP 30 - QD2 LEU 26 far 0 60 0 - 8.1-8.6 HA TYR 70 - QD2 LEU 26 far 0 93 0 - 9.4-10.0 Violated in 0 structures by 0.00 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 - 8.4-9.4 Violated in 20 structures by 4.86 A. Peak 10555 from aliabs.peaks (6.95, 1.08, 26.57 ppm; 4.57 A): 1 out of 3 assignments used, quality = 0.88: QD PHE 23 + QD2 LEU 26 OK 88 97 100 90 3.3-4.4 8261/10595=65...(9) QD PHE 38 - QD2 LEU 26 far 0 81 0 - 6.0-6.8 QD TYR 112 - QD2 LEU 26 far 0 71 0 - 7.9-8.9 Violated in 0 structures by 0.00 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 - 7.4-9.3 QE PHE 67 - QD2 LEU 26 far 0 100 0 - 7.5-8.0 Violated in 20 structures by 3.27 A. Peak 10557 from aliabs.peaks (7.33, 1.08, 26.57 ppm; 5.15 A): 1 out of 4 assignments used, quality = 0.65: H PHE 67 + QD2 LEU 26 OK 65 65 100 100 3.3-3.9 10876/2.1=87...(17) QD TYR 115 - QD2 LEU 26 far 0 73 0 - 6.3-7.6 H ASP 30 - QD2 LEU 26 far 0 63 0 - 6.5-6.9 QD PHE 43 - QD2 LEU 26 far 0 96 0 - 6.6-6.9 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 2.0-2.7 10548/2.1=85...(14) H LEU 97 - QD2 LEU 26 far 0 98 0 - 9.0-9.8 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 8 assignments used, quality = 1.00: HA LEU 66 + QD1 LEU 26 OK 100 100 100 100 4.6-5.1 2.8/10875=100...(16) HA LYS 36 + QD1 LEU 26 OK 63 76 95 88 5.6-7.0 9790/10907=79...(6) HA LEU 66 + QD1 LEU 69 OK 58 58 100 100 4.0-4.3 8462/2.1=100...(11) HA MET 68 + QD1 LEU 69 OK 37 37 100 100 5.5-5.6 2.9/8441=89, 3.6/6694=82...(14) HA LEU 72 + QD1 LEU 69 OK 27 28 100 97 6.6-6.8 3.6/9884=54, 2.9/9876=53...(8) HA ALA 104 - QD1 LEU 69 far 0 54 0 - 7.0-7.5 HA MET 68 - QD1 LEU 26 far 0 76 0 - 8.2-8.7 HA THR 110 - QD1 LEU 69 far 0 41 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 10562 from aliabs.peaks (4.36, 1.20, 24.08 ppm; 4.38 A increased from 3.69 A): 1 out of 7 assignments used, quality = 0.98: HA ASP 65 + QD1 LEU 26 OK 98 98 100 100 4.1-4.3 10901/2.1=81...(19) HA ILE 56 - QD1 LEU 26 poor 19 97 20 - 4.6-5.5 HA ASP 65 - QD1 LEU 69 far 0 54 0 - 5.5-5.9 HA TYR 70 - QD1 LEU 69 far 0 55 0 - 5.5-5.6 HA ASN 96 - QD1 LEU 69 far 0 38 0 - 8.1-8.4 HA ILE 56 - QD1 LEU 69 far 0 52 0 - 9.1-9.7 HA TYR 70 - QD1 LEU 26 far 0 99 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 10563 from aliabs.peaks (3.83, 1.08, 26.57 ppm; 5.15 A increased from 4.58 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 66 + QD2 LEU 26 OK 100 100 100 100 4.4-5.0 2.8/11443=91...(14) HA MET 68 - QD2 LEU 26 far 0 65 0 - 7.1-7.9 HA LYS 36 - QD2 LEU 26 far 0 65 0 - 7.1-7.8 Violated in 0 structures by 0.00 A. Peak 10564 from aliabs.peaks (3.04, 1.20, 24.08 ppm; 5.12 A increased from 4.82 A): 1 out of 6 assignments used, quality = 0.91: HB2 PHE 67 + QD1 LEU 26 OK 91 93 100 98 4.4-5.2 3.7/10876=75...(10) HB3 ASP 65 - QD1 LEU 69 poor 19 58 35 93 4.0-6.0 8448/4.7=50, 4.0/9875=35...(10) HB3 ASP 65 - QD1 LEU 26 far 0 100 0 - 5.5-6.7 HB2 TYR 27 - QD1 LEU 26 far 0 83 0 - 6.2-6.5 HB2 PHE 67 - QD1 LEU 69 far 0 49 0 - 7.8-8.1 HE2 LYS 36 - QD1 LEU 26 far 0 90 0 - 9.8-12.1 Violated in 3 structures by 0.01 A. Peak 10565 from aliabs.peaks (3.06, 1.08, 26.57 ppm; 4.86 A): 1 out of 3 assignments used, quality = 0.88: HB3 ASP 65 + QD2 LEU 26 OK 88 89 100 100 3.5-5.0 3.0/10901=81...(15) HB2 TYR 27 - QD2 LEU 26 far 0 100 0 - 6.1-6.4 HB3 ASP 30 - QD2 LEU 26 far 0 93 0 - 7.5-9.4 Violated in 4 structures by 0.02 A. Peak 10566 from aliabs.peaks (3.38, 1.08, 26.57 ppm; 5.65 A): 1 out of 2 assignments used, quality = 0.89: HD2 PRO 57 + QD2 LEU 26 OK 89 95 100 95 5.0-5.6 8253/10595=82...(8) HD3 PRO 57 - QD2 LEU 26 far 0 99 0 - 6.5-7.1 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 7 assignments used, quality = 1.00: HB2 TYR 27 + HA LEU 26 OK 100 100 100 100 5.5-5.7 6096/3.6=99, 290/2.9=46...(12) HB3 ASP 65 + HA LEU 26 OK 88 89 100 100 4.4-6.8 10565/276=93...(9) HE3 LYS 34 + HA LYS 34 OK 86 86 100 100 5.4-6.0 6.2=100 HE2 LYS 34 + HA LYS 34 OK 85 85 100 100 5.5-5.9 6.2=100 HB3 ASP 30 - HA LEU 26 far 0 93 0 - 7.7-9.6 HA2 GLY 78 - HA LEU 132 far 0 37 0 - 8.1-9.4 HB3 ASP 30 - HA LYS 34 far 0 75 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 10568 from aliabs.peaks (2.45, 1.20, 24.08 ppm; 6.65 A): 3 out of 5 assignments used, quality = 0.87: HB2 ASP 65 + QD1 LEU 26 OK 73 73 100 100 6.3-6.7 3.0/10902=99...(15) HG2 MET 68 + QD1 LEU 69 OK 35 35 100 99 6.1-6.3 4.4/8441=75, 1.8/9914=50...(10) HB2 ASP 65 + QD1 LEU 69 OK 28 35 100 78 4.0-5.6 4.0/9875=50, 11446=27...(5) HG2 MET 68 - QD1 LEU 26 far 0 73 0 - 7.0-7.6 HG3 GLU 28 - QD1 LEU 26 far 0 100 0 - 8.1-9.2 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 = 1.00: QD2 LEU 29 + QD2 LEU 26 OK 97 99 100 98 2.0-2.5 10851/3.8=41, ~8075=34...(18) QG1 VAL 63 + QD2 LEU 26 OK 84 93 95 94 3.1-3.8 ~8352=35, ~8353=35...(15) QG2 ILE 56 + QD2 LEU 26 OK 61 63 100 97 2.5-3.1 3.1/10911=53, ~10584=23...(28) QG1 VAL 53 - QD2 LEU 26 far 0 85 0 - 5.3-6.0 HB2 LEU 64 - QD2 LEU 26 far 0 100 0 - 5.7-6.2 QD1 LEU 97 - QD2 LEU 26 far 0 76 0 - 6.3-7.4 QG2 ILE 91 - QD2 LEU 26 far 0 63 0 - 8.0-8.5 QD1 ILE 101 - QD2 LEU 26 far 0 73 0 - 9.0-9.7 HB2 LEU 108 - QD2 LEU 26 far 0 97 0 - 10.0-10.7 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 5 assignments used, quality = 1.00: QD1 LEU 29 + QD2 LEU 26 OK 96 97 100 98 1.9-2.3 8075/2.1=56...(21) QG2 VAL 63 + QD2 LEU 26 OK 92 93 100 98 1.8-2.3 8352/2.1=56, 8353/2.1=55...(17) HG3 ARG 35 - QD2 LEU 26 far 0 100 0 - 5.0-6.8 HB2 LEU 39 - QD2 LEU 26 far 0 96 0 - 6.0-6.6 QG2 ILE 91 - QD2 LEU 26 far 0 76 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 10571 from aliabs.peaks (0.67, 1.08, 26.57 ppm; 3.16 A increased from 2.98 A): 2 out of 5 assignments used, quality = 0.88: QD1 ILE 56 + QD2 LEU 26 OK 73 76 100 96 2.2-3.2 10595=53, 10597/2.1=26...(26) QD2 LEU 39 + QD2 LEU 26 OK 56 71 80 99 3.0-3.5 2.1/10574=48, 8121=36...(29) QD2 LEU 66 - QD2 LEU 26 far 9 90 10 - 2.1-4.0 QD2 LEU 64 - QD2 LEU 26 far 0 87 0 - 5.0-5.6 HB3 LEU 116 - QD2 LEU 26 far 0 100 0 - 8.9-9.8 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 - 4.9-5.7 QG2 ILE 58 - QD2 LEU 26 far 0 100 0 - 6.4-7.1 QD1 LEU 42 - QD2 LEU 26 far 0 83 0 - 7.2-8.1 QG1 VAL 71 - QD2 LEU 26 far 0 68 0 - 9.0-9.6 Violated in 20 structures by 1.19 A. Peak 10573 from aliabs.peaks (0.36, 1.08, 26.57 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.98: QD2 LEU 42 + QD2 LEU 26 OK 98 100 100 98 5.2-6.0 8122/8121=78...(6) 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 = 0.95: QD1 LEU 39 + QD2 LEU 26 OK 95 96 100 100 2.7-3.5 2.1/8121=66, 8113/2.1=54...(27) Violated in 0 structures by 0.00 A. Peak 10575 from aliabs.peaks (0.95, 1.20, 24.08 ppm; 2.99 A): 2 out of 15 assignments used, quality = 0.68: QG2 ILE 91 + QD1 LEU 69 OK 53 57 100 93 1.7-1.8 8971=39, 8970/8595=34...(17) HB2 LEU 108 + QD1 LEU 69 OK 33 38 100 87 2.9-3.3 3.2/3504=47, 3479=19...(15) QG2 VAL 63 - QD1 LEU 26 poor 20 100 20 - 3.0-3.7 QD1 LEU 29 - QD1 LEU 26 far 3 63 5 - 2.9-3.8 QG1 VAL 53 - QD1 LEU 26 far 0 93 0 - 3.3-4.4 QD2 LEU 29 - QD1 LEU 26 far 0 65 0 - 4.1-4.4 QG1 VAL 63 - QD1 LEU 26 far 0 85 0 - 4.9-5.3 QD1 LEU 29 - QD1 LEU 69 far 0 29 0 - 5.6-6.3 HG3 ARG 35 - QD1 LEU 26 far 0 95 0 - 5.7-7.0 QD2 LEU 29 - QD1 LEU 69 far 0 31 0 - 6.1-6.7 QG2 VAL 63 - QD1 LEU 69 far 0 57 0 - 6.6-6.9 QG1 VAL 63 - QD1 LEU 69 far 0 43 0 - 7.9-8.3 QG1 VAL 53 - QD1 LEU 69 far 0 49 0 - 8.7-9.8 QG2 ILE 91 - QD1 LEU 26 far 0 100 0 - 8.8-9.3 QG2 THR 51 - QD1 LEU 26 far 0 85 0 - 9.6-10.1 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 39 + QD1 LEU 26 OK 100 100 100 100 1.9-2.6 8121/2.1=70...(26) QD2 LEU 66 + QD1 LEU 26 OK 99 99 100 100 2.3-2.7 9863=95, 2.1/11467=58...(18) QD2 LEU 66 - QD1 LEU 69 far 0 56 0 - 4.8-6.6 QD2 LEU 87 - QD1 LEU 69 far 0 43 0 - 6.9-8.7 HB3 LEU 116 - QD1 LEU 69 far 0 40 0 - 7.0-7.4 QD2 LEU 39 - QD1 LEU 69 far 0 57 0 - 7.0-7.4 QD1 ILE 83 - QD1 LEU 69 far 0 51 0 - 7.6-8.1 HB3 LEU 116 - QD1 LEU 26 far 0 81 0 - 8.4-8.9 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 3.9-4.4 2.1/9863=86...(17) QD1 LEU 66 + QD1 LEU 69 OK 51 57 90 99 4.2-4.7 8478/2.1=76, 9890/3.2=49...(12) QG1 VAL 71 - QD1 LEU 69 far 0 52 0 - 6.8-7.0 QD1 LEU 132 - QD1 LEU 69 far 0 57 0 - 8.8-9.3 QG1 VAL 71 - QD1 LEU 26 far 0 97 0 - 9.5-10.1 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 1.7-2.9 8112=85, 8113/2.1=74...(26) QD1 LEU 39 - QD1 LEU 69 far 0 57 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 10579 from aliabs.peaks (0.88, 1.69, 26.80 ppm; 4.76 A): 5 out of 13 assignments used, quality = 1.00: QG2 ILE 56 + HG LEU 26 OK 97 97 100 100 2.9-4.0 3.1/11464=73, ~10911=55...(27) QD1 ILE 101 + HG LEU 97 OK 79 79 100 99 4.1-4.6 10179=82, 10178/3.0=78...(7) QD1 LEU 97 + HG LEU 97 OK 78 78 100 100 2.1-2.1 2.1=100 QD2 LEU 97 + HG LEU 97 OK 48 48 100 100 2.1-2.1 2.1=100 QD1 LEU 64 + HG LEU 97 OK 42 82 100 52 4.0-4.8 ~1822=14, 3228/2.1=13...(9) QG2 ILE 136 - HG3 ARG 141 far 0 55 0 - 6.2-9.0 QG2 ILE 101 - HG LEU 97 far 0 82 0 - 6.8-7.7 QD1 LEU 64 - HG LEU 26 far 0 96 0 - 6.9-7.8 QG2 ILE 83 - HG3 ARG 141 far 0 54 0 - 8.4-10.0 QD2 LEU 97 - HG LEU 26 far 0 60 0 - 8.6-9.6 QG2 ILE 56 - HG LEU 97 far 0 84 0 - 8.6-9.5 QD1 LEU 97 - HG LEU 26 far 0 92 0 - 9.1-10.7 HB3 LEU 42 - HG LEU 26 far 0 97 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 10580 from aliabs.peaks (0.94, 1.69, 26.80 ppm; 6.03 A): 6 out of 12 assignments used, quality = 1.00: QG2 VAL 63 + HG LEU 26 OK 97 97 100 100 2.3-3.2 2.1/11455=98...(16) QG1 VAL 63 + HG LEU 26 OK 96 96 100 100 4.0-4.6 11455=93, ~8353=91...(15) QD2 LEU 29 + HG LEU 26 OK 83 83 100 100 4.1-5.0 ~8075=89, ~8075=89...(18) QG1 VAL 53 + HG LEU 26 OK 80 99 100 81 5.3-6.1 10634/10598=65...(5) QG2 ILE 91 + HG LEU 97 OK 67 90 100 75 5.6-5.9 9057/10140=49...(4) HB2 LEU 64 + HG LEU 97 OK 52 58 95 94 4.6-7.0 ~1849=27, ~1814=27...(15) QD2 LEU 29 - HG LEU 97 far 0 69 0 - 7.0-7.6 HG3 ARG 35 - HG LEU 26 far 0 83 0 - 7.2-8.8 QG2 VAL 63 - HG LEU 97 far 0 83 0 - 7.3-8.2 HB2 LEU 108 - HG LEU 97 far 0 78 0 - 7.4-7.8 QG1 VAL 63 - HG LEU 97 far 0 82 0 - 7.9-8.8 HB2 LEU 64 - HG LEU 26 far 0 71 0 - 8.2-9.1 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 3 assignments used, quality = 0.67: HG LEU 29 + HA LEU 26 OK 67 67 100 100 1.9-2.1 2.1/8060=86, 9769=73...(14) HB3 GLN 133 - HA LEU 132 far 0 68 0 - 5.8-5.9 HB2 GLN 133 - HA LEU 132 far 0 69 0 - 5.8-5.9 Violated in 0 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 = 0.87: HG2 GLU 37 + HA LYS 34 OK 87 97 100 90 2.1-4.2 6229/10889=56...(6) HG2 GLU 28 - HA LEU 26 far 0 85 0 - 5.0-8.2 HB2 GLU 28 - HA LEU 26 far 0 86 0 - 6.0-7.4 HG2 MET 113 - HA LEU 132 far 0 41 0 - 7.8-8.6 Violated in 1 structures by 0.00 A. Peak 10583 from aliabs.peaks (2.00, 1.08, 26.57 ppm; 4.65 A increased from 4.13 A): 2 out of 4 assignments used, quality = 1.00: HB VAL 63 + QD2 LEU 26 OK 100 100 100 100 4.0-4.8 ~8352=65, ~8353=64...(12) HB ILE 56 + QD2 LEU 26 OK 35 89 40 100 4.3-5.4 3.2/10911=84...(27) QE MET 59 - QD2 LEU 26 far 0 100 0 - 7.6-8.9 HB2 GLN 111 - QD2 LEU 26 far 0 97 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 10584 from aliabs.peaks (1.97, 1.20, 24.08 ppm; 4.97 A): 1 out of 5 assignments used, quality = 0.83: HB ILE 56 + QD1 LEU 26 OK 83 83 100 100 4.4-5.0 ~10911=59, ~10595=57...(23) HB2 GLN 111 - QD1 LEU 69 poor 19 31 60 - 4.9-5.6 HB2 GLN 111 - QD1 LEU 26 far 0 65 0 - 8.3-9.5 HB ILE 56 - QD1 LEU 69 far 0 41 0 - 9.6-10.6 HB2 LYS 34 - QD1 LEU 26 far 0 100 0 - 9.8-11.1 Violated in 1 structures by 0.00 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 2.4-3.2 9873/2.9=64, 8361/1.8=48...(21) QD2 LEU 29 + HG3 GLN 25 OK 96 97 100 99 1.9-2.8 8066=63, 10936/3.5=50...(16) QG2 VAL 63 + HG3 GLN 25 OK 78 83 95 99 2.7-4.3 9829/2.9=55, 9830/2.9=52...(23) HG3 ARG 35 - HG3 GLN 25 far 0 60 0 - 7.5-9.6 QG2 VAL 80 - HG3 GLN 133 far 0 26 0 - 7.7-7.9 HB2 LEU 64 - HG3 GLN 25 far 0 90 0 - 8.1-9.8 QG1 VAL 53 - HG3 GLN 25 far 0 100 0 - 9.3-10.8 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 1.9-2.3 8361=59, 9873/2.9=57...(21) QG2 VAL 63 + HG2 GLN 25 OK 90 90 100 100 2.8-3.9 9829/2.9=58, 9830/2.9=54...(23) QD2 LEU 29 + HG2 GLN 25 OK 85 92 95 98 3.1-4.1 8066/1.8=54...(14) HB2 LEU 64 - HG2 GLN 25 far 0 83 0 - 8.0-9.3 HG3 ARG 35 - HG2 GLN 25 far 0 71 0 - 9.2-11.2 QG1 VAL 53 - HG2 GLN 25 far 0 100 0 - 9.5-11.2 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 7 assignments used, quality = 1.00: QG1 VAL 63 + HB3 GLN 25 OK 100 100 100 100 1.9-2.5 2.1/9829=96, 9873/1.8=92...(20) QD2 LEU 29 + HB3 GLN 25 OK 96 97 100 99 3.4-4.6 8066/2.9=58...(17) QG2 VAL 63 + HB3 GLN 25 OK 83 83 100 100 2.9-4.1 9829=75, 9830/1.8=72...(24) HG3 ARG 35 - HB3 GLN 25 far 0 60 0 - 8.1-9.7 QG1 VAL 53 - HB3 GLN 25 far 0 100 0 - 8.3-10.8 HB2 LEU 64 - HB3 GLN 25 far 0 90 0 - 8.9-10.5 QG1 VAL 53 - HG2 PRO 118 far 0 73 0 - 9.0-9.6 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 6 assignments used, quality = 1.00: QG1 VAL 63 + HB2 GLN 25 OK 100 100 100 100 1.9-2.7 ~9829=100, ~9867=98...(21) QD2 LEU 29 + HB2 GLN 25 OK 99 99 100 100 3.1-4.7 10936/4.4=93...(14) QG2 VAL 63 + HB2 GLN 25 OK 76 76 100 100 2.7-4.4 2.1/9873=80, 9867/1.8=65...(24) HB2 LEU 64 - HB2 GLN 25 far 0 95 0 - 8.7-10.8 QG1 VAL 53 - HB2 GLN 25 far 0 100 0 - 8.9-10.3 QG2 ILE 91 - HB3 LYS 86 far 0 82 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 10589 from aliabs.peaks (0.93, 4.06, 58.58 ppm; 4.10 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 29 + HA GLN 25 OK 97 99 100 98 3.5-4.0 10851/4.8=45...(14) QG1 VAL 63 + HA GLN 25 OK 90 100 90 100 4.2-4.4 9873/2.9=70, 9832/3.6=50...(17) QG2 VAL 63 - HA GLN 25 far 0 76 0 - 5.1-5.6 QG2 ILE 91 - HA GLU 90 far 0 48 0 - 6.1-6.1 HB2 LEU 108 - HA GLU 90 far 0 57 0 - 9.9-10.3 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 5 assignments used, quality = 0.86: HA ASP 13 + QE MET 11 OK 86 99 100 87 2.1-3.7 3.0/9763=59, 3.0/8007=51...(7) HA HIS 14 - QE MET 11 far 5 90 5 - 4.1-7.3 HA LEU 97 - QE MET 59 far 0 32 0 - 5.3-6.9 HA PRO 98 - QE MET 59 far 0 52 0 - 7.1-8.8 HA LEU 97 - QE MET 11 far 0 63 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 10591 from aliabs.peaks (3.97, 2.00, 16.84 ppm; 6.80 A): 2 out of 6 assignments used, quality = 0.67: HA ALA 60 + QE MET 59 OK 54 55 100 99 5.7-6.6 8309/4.6=82...(9) HA PHE 106 + QE MET 59 OK 29 51 95 59 6.2-7.2 4.8/9250=34, 3.6/9240=31 HA ALA 60 - QE MET 11 far 10 96 10 - 5.9-8.9 HB3 SER 103 - QE MET 59 lone 9 59 90 17 5.2-7.6 7251/9240=9...(3) HA3 GLY 94 - QE MET 59 far 0 55 0 - 8.8-10.8 HA LYS 86 - QE MET 59 far 0 41 0 - 9.4-10.6 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 7 assignments used, quality = 0.78: HA LEU 108 + QE MET 59 OK 61 61 100 100 3.0-3.8 8369/11013=86...(10) HA THR 107 + QE MET 59 OK 44 44 100 100 4.2-5.0 3.0/9249=99, 3.2/9251=51...(12) HA2 GLY 15 - QE MET 11 far 10 97 10 - 6.4-8.8 HA3 GLY 15 - QE MET 11 far 4 85 5 - 6.6-9.8 HA ILE 91 - QE MET 59 far 0 46 0 - 7.6-9.5 HA3 GLY 15 - QE MET 59 far 0 46 0 - 8.9-12.5 HA2 GLY 15 - QE MET 59 far 0 57 0 - 9.3-13.3 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 2 assignments used, quality = 0.00: HD2 HIS 14 - QE MET 11 far 0 100 0 - 4.9-9.5 HZ PHE 23 - QE MET 11 far 0 100 0 - 9.3-13.1 Violated in 20 structures by 2.88 A. Peak 10595 from aliabs.peaks (7.03, 2.00, 16.84 ppm; 4.86 A): 0 out of 2 assignments used, quality = 0.00: HH2 TRP 17 - QE MET 11 far 0 63 0 - 5.3-8.0 HE21 GLN 25 - QE MET 11 far 0 65 0 - 9.4-14.6 Violated in 20 structures by 1.49 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 9 assignments used, quality = 0.82: HG LEU 108 + QE MET 59 OK 57 61 100 94 1.9-3.0 2.1/10170=55...(13) HD2 LYS 61 + QE MET 11 OK 27 99 50 55 2.0-6.1 3.0/9764=21, 3.0/9764=12...(6) HD3 LYS 61 + QE MET 11 OK 24 99 45 55 2.5-5.7 3.0/9764=21...(6) HB2 LEU 97 + QE MET 59 OK 22 61 40 89 3.3-5.2 3225/9129=50...(17) HB3 LEU 64 - QE MET 59 far 0 36 0 - 4.7-5.6 HD3 LYS 61 - QE MET 59 far 0 58 0 - 7.9-11.4 HG3 ARG 109 - QE MET 59 far 0 36 0 - 8.2-9.4 HD2 LYS 61 - QE MET 59 far 0 59 0 - 8.5-11.5 HB2 LEU 66 - QE MET 59 far 0 41 0 - 9.5-10.9 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 3 assignments used, quality = 0.00: HG12 ILE 91 - QE MET 59 far 0 58 0 - 7.2-9.3 HD2 LYS 114 - QE MET 59 far 0 59 0 - 8.6-10.1 HG LEU 116 - QE MET 59 far 0 32 0 - 9.1-10.5 Violated in 20 structures by 3.07 A. Peak 10600 from aliabs.peaks (1.07, 2.00, 16.84 ppm; 3.88 A): 0 out of 5 assignments used, quality = 0.00: QG2 THR 110 - QE MET 59 far 0 38 0 - 6.9-7.6 HG13 ILE 91 - QE MET 59 far 0 61 0 - 7.2-9.1 QD2 LEU 26 - QE MET 59 far 0 49 0 - 7.6-8.9 HB2 LEU 116 - QE MET 59 far 0 54 0 - 9.5-10.5 HG3 LYS 114 - QE MET 59 far 0 52 0 - 9.9-11.4 Violated in 20 structures by 2.37 A. Peak 10601 from aliabs.peaks (0.97, 2.00, 16.84 ppm; 4.66 A): 0 out of 4 assignments used, quality = 0.00: QG2 ILE 91 - QE MET 59 far 0 32 0 - 5.4-6.8 QG2 VAL 63 - QE MET 59 far 0 46 0 - 6.6-7.8 QD1 LEU 29 - QE MET 59 far 0 60 0 - 8.4-9.9 QG2 VAL 63 - QE MET 11 far 0 85 0 - 8.8-11.5 Violated in 20 structures by 0.87 A. Peak 10602 from aliabs.peaks (4.35, 4.53, 53.36 ppm; 5.06 A): 1 out of 1 assignment used, quality = 0.83: HA PRO 12 + HA ASP 13 OK 83 85 100 97 4.4-5.3 6003/2.9=84...(3) Violated in 3 structures by 0.03 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 3 assignments used, quality = 0.00: HA2 GLY 15 - HA ASP 16 lone 1 99 100 1 4.3-5.3 HA3 GLY 15 - HA ASP 16 lone 1 89 100 1 4.4-4.9 HA ILE 91 - HA LEU 87 far 0 46 0 - 7.2-8.6 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 = 0.97: HB2 ARG 35 + HA PRO 33 OK 89 99 100 90 4.7-5.6 4.3/10787=69...(3) HG2 LYS 36 + HA PRO 33 OK 68 98 70 99 3.3-6.4 2.9/9790=81...(6) 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 3 assignments used, quality = 1.00: HG2 LYS 34 + HB3 PRO 33 OK 100 100 100 100 3.4-3.9 6166/6158=80, ~10968=61...(16) HB3 LEU 29 + HG2 MET 68 OK 75 77 100 98 2.3-3.2 3.1/9915=61...(9) HB2 LEU 29 + HG2 MET 68 OK 58 59 100 98 3.4-4.5 3.1/9915=61...(9) 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 2.2-2.5 6166/6159=94...(19) HG2 LYS 34 + HG3 PRO 33 OK 88 88 100 100 4.0-4.3 ~10968=80, ~10995=61...(18) 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 = 0.99: HG3 LYS 34 + HG2 PRO 33 OK 98 98 100 100 3.2-4.0 6167/6159=89, 10968=51...(20) HG3 LYS 34 + HG3 PRO 33 OK 68 85 80 100 4.9-5.5 10968/1.8=90...(18) 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 3.7-5.2 3.7/10995=76, ~10523=76...(13) HE3 LYS 34 + HG2 PRO 33 OK 81 81 100 100 4.0-5.7 3.7/10995=76, ~10523=76...(16) HE2 LYS 34 + HG3 PRO 33 OK 74 74 100 99 5.1-6.7 ~10523=76, ~10807=75...(12) HE3 LYS 36 + HG2 PRO 33 OK 69 92 80 94 4.9-7.6 10798/2.3=45...(8) HE3 LYS 34 + HG3 PRO 33 OK 63 66 95 100 5.4-7.3 ~10523=76, ~10807=75...(15) HE3 LYS 36 + HG3 PRO 33 OK 54 78 75 93 5.2-7.9 10798/2.3=45...(7) HE2 LYS 36 + HG2 PRO 33 OK 44 93 50 95 5.1-8.6 10615/3.8=44, ~10798=43...(9) HE2 LYS 36 + HG3 PRO 33 OK 26 79 35 96 5.3-8.9 10615/3.8=44, ~10798=43...(10) 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=99, 4347/3.0=99...(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 99 4.0-4.4 10276/2.3=85...(6) Violated in 0 structures by 0.00 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 2.0-3.1 10813/1.8=84...(23) 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 = 0.87: HA PRO 33 + HE2 LYS 36 OK 66 87 90 84 2.0-5.8 9790/3.0=40...(10) HA PRO 33 + HE3 LYS 36 OK 63 87 85 85 2.0-4.6 9790/3.0=40...(10) Violated in 1 structures by 0.01 A. Peak 10617 from aliabs.peaks (2.04, 3.02, 42.13 ppm; 5.37 A increased from 4.77 A): 4 out of 8 assignments used, quality = 0.99: HB2 PRO 33 + HE3 LYS 36 OK 87 100 90 97 3.1-5.8 ~9790=53, 2.3/10999=47...(9) HB2 PRO 33 + HE2 LYS 36 OK 78 100 80 97 3.1-6.8 ~9790=53, 2.3/10615=49...(13) HB2 GLU 37 + HE3 LYS 36 OK 48 97 50 99 4.6-7.6 ~10800=52, ~11470=46...(15) HB2 GLU 37 + HE2 LYS 36 OK 34 96 35 99 4.7-7.5 ~10800=52, ~11470=46...(15) HB3 GLU 37 - HE2 LYS 36 far 0 94 0 - 5.8-8.3 HB3 GLU 37 - HE3 LYS 36 far 0 95 0 - 5.8-8.4 HB3 LYS 34 - HE3 LYS 36 far 0 99 0 - 6.6-9.1 HB3 LYS 34 - HE2 LYS 36 far 0 99 0 - 6.7-9.3 Violated in 0 structures by 0.00 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 4 assignments used, quality = 1.00: QG2 VAL 53 + HG3 MET 46 OK 100 100 100 100 3.4-4.0 10699/3.3=98...(25) QD2 LEU 116 + HG3 MET 46 OK 49 99 50 99 5.2-6.2 8143/8151=87...(9) QD1 LEU 116 - HG3 MET 46 far 0 78 0 - 7.8-8.7 HB2 LEU 116 - HG3 MET 46 far 0 65 0 - 8.6-9.9 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 2.7-4.0 8151=98, 10701/3.3=80...(14) Violated in 0 structures by 0.00 A. Peak 10621 from aliabs.peaks (1.79, 0.89, 17.24 ppm; 4.11 A increased from 3.46 A): 1 out of 11 assignments used, quality = 0.99: HG2 PRO 57 + QG2 ILE 56 OK 99 99 100 100 4.0-4.1 11020=99, 2.3/8263=55...(21) HB3 MET 59 - QG2 ILE 101 poor 18 90 20 - 2.7-4.9 HB3 ARG 55 - QG2 ILE 56 far 0 96 0 - 5.5-6.9 HB ILE 83 - QG2 ILE 136 far 0 45 0 - 6.0-6.2 HB3 MET 59 - QG2 ILE 56 far 0 90 0 - 6.1-7.8 HD3 LYS 86 - QG2 ILE 136 far 0 67 0 - 7.6-9.7 HG LEU 39 - QG2 ILE 56 far 0 80 0 - 7.9-8.8 HB3 MET 68 - QG2 ILE 56 far 0 59 0 - 8.1-8.8 HG2 PRO 57 - QG2 ILE 101 far 0 99 0 - 8.7-9.7 HB2 LYS 24 - QG2 ILE 56 far 0 77 0 - 9.6-10.4 HB3 ARG 35 - QG2 ILE 56 far 0 67 0 - 9.8-11.6 Violated in 1 structures by 0.00 A. Peak 10622 from aliabs.peaks (1.62, 0.89, 17.24 ppm; 3.62 A increased from 3.40 A): 1 out of 14 assignments used, quality = 0.47: HB3 LEU 64 + QG2 ILE 56 OK 47 95 100 50 2.8-3.8 1830=37, 3.8/6618=9...(4) HB2 LEU 97 - QG2 ILE 101 far 0 97 0 - 4.6-5.7 HG LEU 108 - QG2 ILE 101 far 0 98 0 - 4.8-5.7 HB3 LEU 26 - QG2 ILE 56 far 0 57 0 - 5.1-5.8 HD2 LYS 61 - QG2 ILE 101 far 0 83 0 - 6.4-10.5 HD3 LYS 61 - QG2 ILE 101 far 0 81 0 - 6.4-10.4 HB3 LEU 64 - QG2 ILE 101 far 0 96 0 - 7.5-9.0 HG2 ARG 141 - QG2 ILE 136 far 0 64 0 - 7.7-9.4 HG3 ARG 144 - QG2 ILE 136 far 0 69 0 - 7.8-14.1 HG2 ARG 144 - QG2 ILE 136 far 0 59 0 - 8.0-14.0 HD2 LYS 24 - QG2 ILE 56 far 0 95 0 - 8.9-11.9 HG LEU 108 - QG2 ILE 56 far 0 98 0 - 9.2-9.8 HB2 LEU 97 - QG2 ILE 56 far 0 96 0 - 9.3-10.3 HB2 LEU 79 - QG2 ILE 136 far 0 49 0 - 9.3-9.6 Violated in 3 structures by 0.02 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 - 5.4-5.6 HD3 LYS 114 - QD2 LEU 64 far 0 99 0 - 6.0-8.8 HB3 LEU 29 - QD2 LEU 64 far 0 100 0 - 8.9-9.6 HG13 ILE 101 - QD2 LEU 64 far 0 98 0 - 9.1-9.6 Violated in 20 structures by 1.56 A. Peak 10624 from aliabs.peaks (1.01, 0.65, 25.42 ppm; 2.97 A): 1 out of 4 assignments used, quality = 0.95: QD2 LEU 69 + QD2 LEU 64 OK 95 96 100 99 1.8-2.0 8478=77, 2.1/11376=52...(23) QD1 LEU 116 - QD2 LEU 64 far 0 100 0 - 4.0-4.6 QD2 LEU 116 - QD2 LEU 64 far 0 68 0 - 5.5-6.1 QG2 VAL 53 - QD2 LEU 64 far 0 83 0 - 6.3-7.2 Violated in 0 structures by 0.00 A. Peak 10625 from aliabs.peaks (1.38, 0.65, 25.42 ppm; 4.32 A increased from 4.06 A): 1 out of 5 assignments used, quality = 0.99: HB2 LEU 69 + QD2 LEU 64 OK 99 99 100 100 4.1-4.2 3.2/11015=83...(14) HG LEU 116 - QD2 LEU 64 far 0 68 0 - 5.0-5.8 HB2 ARG 109 - QD2 LEU 64 far 0 96 0 - 7.7-8.3 HB3 LEU 39 - QD2 LEU 64 far 0 100 0 - 9.6-10.3 HB VAL 82 - QD2 LEU 64 far 0 93 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 10626 from aliabs.peaks (1.52, 0.87, 22.38 ppm; 4.57 A increased from 3.85 A): 1 out of 9 assignments used, quality = 1.00: HG3 PRO 57 + QD1 LEU 64 OK 100 100 100 100 4.1-4.4 11012/2.1=90...(30) HG13 ILE 101 - QD2 LEU 97 far 0 42 0 - 5.3-5.9 HG3 PRO 57 - QD2 LEU 97 far 0 67 0 - 6.7-7.4 HG2 LYS 93 - QD2 LEU 97 far 0 42 0 - 6.8-7.3 HB2 LEU 29 - QD1 LEU 64 far 0 87 0 - 7.6-8.6 HG13 ILE 101 - QD1 LEU 64 far 0 73 0 - 8.3-9.6 HB2 LEU 29 - QD2 LEU 97 far 0 53 0 - 8.4-9.3 HD3 LYS 114 - QD1 LEU 64 far 0 71 0 - 8.4-11.3 HG2 LYS 93 - QD1 LEU 64 far 0 73 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 10627 from aliabs.peaks (1.77, 0.87, 22.38 ppm; 3.13 A): 0 out of 13 assignments used, quality = 0.00: HB3 MET 59 - QD2 LEU 97 poor 13 67 20 - 2.5-4.8 HG LEU 66 - QD1 LEU 64 far 0 93 0 - 3.6-5.5 HG LEU 95 - QD2 LEU 97 far 0 56 0 - 3.7-4.0 HB3 MET 59 - QD1 LEU 64 far 0 100 0 - 4.1-5.6 HG LEU 95 - QD1 LEU 64 far 0 90 0 - 4.2-4.4 HG2 PRO 57 - QD1 LEU 64 far 0 71 0 - 5.0-5.4 HG LEU 72 - QD1 LEU 64 far 0 98 0 - 7.4-7.7 HG LEU 66 - QD2 LEU 97 far 0 58 0 - 8.0-9.7 HG2 PRO 57 - QD2 LEU 97 far 0 41 0 - 8.0-8.8 HG LEU 72 - QD2 LEU 97 far 0 64 0 - 8.1-8.5 HG LEU 39 - QD1 LEU 64 far 0 100 0 - 8.6-9.6 HB3 ARG 35 - QD1 LEU 64 far 0 99 0 - 9.8-11.9 HB2 PRO 12 - QD2 LEU 97 far 0 56 0 - 9.9-14.3 Violated in 16 structures by 0.09 A. Peak 10628 from aliabs.peaks (1.53, 1.15, 27.00 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.99: HG3 PRO 57 + HG LEU 64 OK 99 99 100 100 3.2-3.7 11012/2.1=72, ~9879=52...(28) HB2 LEU 29 - HG LEU 64 far 0 99 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 10629 from aliabs.peaks (1.78, 1.15, 27.00 ppm; 5.29 A): 2 out of 6 assignments used, quality = 0.97: HG LEU 66 + HG LEU 64 OK 87 87 100 100 3.1-4.9 2.1/9857=100...(6) HG2 PRO 57 + HG LEU 64 OK 81 81 100 100 4.3-4.8 1.8/10628=100...(29) HB3 MET 59 - HG LEU 64 far 0 100 0 - 5.7-7.6 HG LEU 95 - HG LEU 64 far 0 83 0 - 7.1-7.6 HG LEU 39 - HG LEU 64 far 0 99 0 - 9.7-10.3 HB3 ARG 55 - HG LEU 64 far 0 100 0 - 9.8-12.3 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 4.3-4.8 2.1/8267=100...(29) QG2 THR 92 - HG2 PRO 57 far 0 87 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 10631 from aliabs.peaks (0.89, 1.80, 27.60 ppm; 4.28 A): 1 out of 6 assignments used, quality = 1.00: QG2 ILE 56 + HG2 PRO 57 OK 100 100 100 100 4.0-4.1 11009=99, 8263/2.3=61...(21) HB2 LEU 64 - HG2 PRO 57 far 3 60 5 - 4.1-6.0 QD1 LEU 64 - HG2 PRO 57 far 0 78 0 - 5.0-5.4 QD1 LEU 97 - HG2 PRO 57 far 0 100 0 - 6.8-7.9 QG2 ILE 101 - HG2 PRO 57 far 0 100 0 - 8.7-9.7 QD1 ILE 101 - HG2 PRO 57 far 0 100 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 10632 from aliabs.peaks (1.61, 2.40, 32.36 ppm; 5.05 A): 5 out of 10 assignments used, quality = 1.00: HB2 LEU 97 + HG3 MET 59 OK 94 99 95 100 3.5-5.4 ~8378=64, ~10109=44...(30) HB2 LEU 97 + HG2 MET 59 OK 75 99 75 100 2.4-6.3 3.1/8378=89, ~10109=44...(27) HG LEU 108 + HG2 MET 59 OK 59 100 60 99 4.9-6.8 ~10170=56, 10565/3.4=45...(13) HB3 LEU 64 + HG2 MET 59 OK 27 89 30 100 3.7-6.4 ~10988=55, ~10634=50...(23) HB3 LEU 64 + HG3 MET 59 OK 22 88 25 100 2.9-6.9 ~10988=55, ~10634=50...(26) HG LEU 108 - HG3 MET 59 poor 20 99 20 - 4.2-6.3 HD2 LYS 61 - HG3 MET 59 far 0 91 0 - 6.5-12.6 HD3 LYS 61 - HG3 MET 59 far 0 89 0 - 6.8-12.3 HD2 LYS 61 - HG2 MET 59 far 0 92 0 - 7.6-12.1 HD3 LYS 61 - HG2 MET 59 far 0 90 0 - 7.7-11.3 Violated in 0 structures by 0.00 A. Peak 10633 from aliabs.peaks (1.99, 4.18, 53.78 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.97: HB VAL 63 + HA LEU 64 OK 87 87 100 100 5.8-6.0 ~1807=90, 2.1/9831=88...(8) QE MET 59 + HA LEU 64 OK 78 78 100 100 4.5-6.1 10634/3.0=98...(8) HB2 GLN 111 - HA LEU 64 far 10 99 10 - 7.1-8.2 HB ILE 56 - HA LEU 64 far 5 100 5 - 7.0-8.1 Violated in 0 structures by 0.00 A. Peak 10634 from aliabs.peaks (1.98, 0.92, 42.22 ppm; 4.63 A): 1 out of 4 assignments used, quality = 0.67: QE MET 59 + HB2 LEU 64 OK 67 68 100 98 3.4-4.5 11013/3.1=70...(17) HB2 GLN 111 - HB2 LEU 64 far 0 96 0 - 5.0-6.2 HB VAL 63 - HB2 LEU 64 far 0 78 0 - 6.3-7.3 HB ILE 56 - HB2 LEU 64 far 0 100 0 - 6.4-8.2 Violated in 0 structures by 0.00 A. Peak 10635 from aliabs.peaks (1.99, 1.63, 42.22 ppm; 5.46 A): 4 out of 9 assignments used, quality = 1.00: QE MET 59 + HB3 LEU 64 OK 85 85 100 100 4.7-5.6 10634/1.8=94...(13) HB2 GLN 111 + HB3 LEU 64 OK 85 100 85 100 4.9-5.9 11023/3.2=76, ~11014=73...(13) HB ILE 56 + HB3 LEU 64 OK 60 100 60 100 5.3-6.6 2.1/11010=99, ~1834=19...(6) HB2 GLU 90 + HB2 LEU 87 OK 55 55 100 100 3.6-5.7 3.0/11492=88...(19) HB VAL 63 - HB3 LEU 64 poor 18 92 20 - 5.6-6.1 HB3 GLU 90 - HB2 LEU 87 far 4 83 5 - 5.0-6.7 HB VAL 63 - HB3 LEU 26 far 0 47 0 - 7.4-8.4 HB ILE 56 - HB3 LEU 26 far 0 56 0 - 7.4-8.1 HB3 GLU 75 - HB2 LEU 87 far 0 88 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 10636 from aliabs.peaks (-1.12, 0.94, 17.96 ppm; 4.44 A increased from 4.18 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 82 + QG2 ILE 91 OK 99 99 100 100 3.7-4.3 8811=88, 11029/2989=87...(22) 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 4.2-4.8 3.0/10067=78...(20) HD3 ARG 109 - HG12 ILE 91 far 0 99 0 - 9.5-12.1 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 4.4-4.8 8985/2.1=100...(36) HD3 ARG 89 - HG12 ILE 91 far 0 63 0 - 7.4-9.3 Violated in 0 structures by 0.00 A. Peak 10639 from aliabs.peaks (3.21, 0.94, 17.96 ppm; 4.76 A): 1 out of 2 assignments used, quality = 0.99: HA VAL 73 + QG2 ILE 91 OK 99 99 100 100 3.1-3.5 3.2/8970=94...(36) HD3 ARG 89 - QG2 ILE 91 far 0 63 0 - 8.1-10.1 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 - 6.4-6.7 HB3 PHE 67 - QG2 ILE 91 far 0 100 0 - 8.1-8.4 HE2 LYS 85 - QG2 ILE 91 far 0 100 0 - 8.7-12.3 HB2 TYR 115 - QG2 ILE 91 far 0 100 0 - 8.9-10.0 HE2 LYS 93 - QG2 ILE 91 far 0 100 0 - 9.1-10.4 HE3 LYS 85 - QG2 ILE 91 far 0 98 0 - 9.2-12.2 HB2 ASP 30 - QG2 ILE 91 far 0 85 0 - 9.9-11.9 HE3 LYS 93 - QG2 ILE 91 far 0 95 0 - 9.9-10.7 Violated in 20 structures by 1.22 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 4.9-5.1 1.8/10637=89...(20) HA2 GLY 78 - HG12 ILE 91 far 0 99 0 - 9.3-10.6 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 3.8-4.4 10647/3.2=99...(19) 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 2.6-2.9 11029/2.1=100...(18) 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 1.9-2.7 8809=100, 11029/2.1=100...(18) 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 2.7-3.1 8812=92, 11036/8977=56...(28) 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 4.0-4.2 2.1/8970=100, 8588=91...(32) Violated in 0 structures by 0.00 A. Peak 10649 from aliabs.peaks (0.78, 1.44, 26.96 ppm; 3.89 A increased from 3.66 A): 2 out of 8 assignments used, quality = 0.99: QG2 VAL 73 + HG12 ILE 91 OK 97 97 100 100 3.7-4.2 8977/2.1=95...(28) QD1 LEU 108 + HG12 ILE 91 OK 75 85 90 98 3.9-4.3 9911/3.0=57...(14) QD2 LEU 108 - HG12 ILE 91 far 0 71 0 - 4.8-5.7 QD1 LEU 72 - HG12 ILE 91 far 0 93 0 - 5.1-5.5 QD2 LEU 95 - HG12 ILE 91 far 0 95 0 - 5.8-6.3 QD2 LEU 72 - HG12 ILE 91 far 0 99 0 - 6.4-6.5 QD1 LEU 79 - HG12 ILE 91 far 0 92 0 - 6.5-6.9 QG2 THR 74 - HG12 ILE 91 far 0 90 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 10650 from aliabs.peaks (0.77, 1.06, 26.96 ppm; 3.94 A): 2 out of 8 assignments used, quality = 1.00: QG2 VAL 73 + HG13 ILE 91 OK 100 100 100 100 2.1-2.7 8977/2.1=95, 8596/1.8=77...(29) QD1 LEU 108 + HG13 ILE 91 OK 83 100 85 98 4.0-4.3 10173/1.8=68...(11) QD2 LEU 108 - HG13 ILE 91 far 0 97 0 - 4.5-5.3 QD1 LEU 79 - HG13 ILE 91 far 0 60 0 - 5.2-5.6 QD1 LEU 72 - HG13 ILE 91 far 0 100 0 - 5.4-5.8 QD2 LEU 95 - HG13 ILE 91 far 0 65 0 - 5.6-6.2 QD2 LEU 72 - HG13 ILE 91 far 0 81 0 - 6.3-6.5 QD1 ILE 136 - HG13 ILE 91 far 0 99 0 - 10.0-10.5 Violated in 0 structures by 0.00 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 3.8-4.1 2.1/8804=99...(32) Violated in 0 structures by 0.00 A. Peak 10653 from aliabs.peaks (-1.12, 0.12, 19.46 ppm; 4.27 A increased from 4.01 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 82 + QG1 VAL 73 OK 100 100 100 100 4.0-4.2 8796=100, 2.1/8585=96...(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 3.0-3.5 2.1/8594=85...(36) QG1 VAL 82 - QD2 LEU 108 far 0 80 0 - 5.4-5.7 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 4.1-4.5 2.1/8583=100...(27) HB2 LEU 69 - HA VAL 73 far 0 97 0 - 7.9-8.0 HB2 ARG 109 - HA VAL 73 far 0 100 0 - 8.9-11.2 HG LEU 116 - HA VAL 73 far 0 97 0 - 9.9-10.7 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 3.8-4.1 3.0/2165=96, 3.0/2249=95...(11) HG3 LYS 85 - HA VAL 73 far 0 78 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 10657 from aliabs.peaks (1.02, 0.12, 19.46 ppm; 5.02 A increased from 4.73 A): 2 out of 5 assignments used, quality = 0.96: QD1 LEU 116 + QG1 VAL 73 OK 91 92 100 99 4.5-5.0 10227/2.1=79...(8) QD2 LEU 69 + QG1 VAL 73 OK 55 100 55 100 5.2-5.4 ~8595=76, 8459/8551=72...(16) QD2 LEU 116 - QG1 VAL 73 far 0 95 0 - 6.0-6.4 HG12 ILE 136 - QG1 VAL 73 far 0 85 0 - 8.5-8.8 QG2 THR 110 - QG1 VAL 73 far 0 76 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 10658 from aliabs.peaks (3.72, 0.86, 16.44 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.93: HA ILE 136 + QG2 ILE 83 OK 93 95 100 99 2.1-2.4 9693/10017=54...(15) HA LEU 108 - QG2 ILE 83 far 0 93 0 - 8.7-9.4 HA THR 107 - QG2 ILE 83 far 0 98 0 - 8.7-9.4 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 3 assignments used, quality = 0.84: HG13 ILE 136 + QG2 ILE 83 OK 84 85 100 99 3.2-3.8 10003/2541=69...(13) HG2 ARG 140 - QG2 ILE 83 far 0 99 0 - 5.3-6.4 HB2 LEU 87 - QG2 ILE 83 far 0 65 0 - 7.3-8.8 Violated in 0 structures by 0.00 A. Peak 10660 from aliabs.peaks (1.37, 0.86, 16.44 ppm; 3.50 A): 0 out of 4 assignments used, quality = 0.00: HB2 ARG 109 - QG2 ILE 83 far 0 92 0 - 4.1-4.8 HG LEU 132 - QG2 ILE 83 far 0 100 0 - 5.2-5.4 HB VAL 82 - QG2 ILE 83 far 0 89 0 - 5.4-5.5 HG2 LYS 86 - QG2 ILE 83 far 0 90 0 - 5.6-6.5 Violated in 20 structures by 0.65 A. Peak 10661 from aliabs.peaks (2.01, 0.89, 16.73 ppm; 3.68 A): 4 out of 10 assignments used, quality = 1.00: QE MET 113 + QG2 ILE 136 OK 100 100 100 100 3.2-3.7 9332=100, 9331/3.0=73...(12) QE MET 59 + QG2 ILE 101 OK 68 69 100 99 1.9-3.8 10197/10328=46...(26) HB VAL 63 + QG2 ILE 56 OK 53 61 100 88 2.4-3.6 ~9866=29, 8356/3.2=28...(14) 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 - 6.4-7.0 QE MET 59 - QG2 ILE 56 far 0 61 0 - 6.6-7.4 HB2 GLN 111 - QG2 ILE 101 far 0 62 0 - 7.7-8.6 HB2 GLU 142 - QG2 ILE 136 far 0 76 0 - 7.7-8.4 QE MET 11 - QG2 ILE 101 far 0 63 0 - 8.3-11.4 QE MET 59 - QG2 ILE 136 far 0 100 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 10662 from aliabs.peaks (0.67, 2.00, 15.64 ppm; 3.47 A increased from 3.27 A): 2 out of 6 assignments used, quality = 0.91: QD1 ILE 83 + QE MET 113 OK 80 90 95 93 3.3-3.8 10004/9329=51...(9) QD2 LEU 79 + QE MET 113 OK 57 60 100 95 3.0-3.5 9317/3722=29...(21) QD2 LEU 64 - QE MET 113 far 0 96 0 - 7.9-8.4 HB3 LEU 116 - QE MET 113 far 0 99 0 - 8.7-9.4 QD1 LEU 126 - QE MET 113 far 0 87 0 - 9.0-10.0 QD2 LEU 66 - QE MET 113 far 0 78 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 10663 from aliabs.peaks (4.33, 4.67, 52.83 ppm; 5.01 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 12 + HA MET 11 OK 100 100 100 100 4.4-4.4 4.8=100 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 3 assignments used, quality = 0.00: HB3 PRO 57 - QE MET 59 far 0 60 0 - 5.6-7.0 HB3 LYS 86 - QE MET 59 far 0 61 0 - 9.7-12.7 HB2 GLN 25 - QE MET 11 far 0 98 0 - 9.9-13.8 Violated in 20 structures by 3.33 A. Peak 10665 from aliabs.peaks (7.30, 1.95, 27.30 ppm; 5.51 A): 1 out of 3 assignments used, quality = 0.97: HZ2 TRP 17 + HG2 PRO 12 OK 97 97 100 100 3.0-5.5 9771/2.3=80...(11) QD TYR 115 - HG2 PRO 52 far 0 84 0 - 7.3-10.2 QE PHE 106 - HG13 ILE 83 far 0 27 0 - 8.8-9.6 Violated in 1 structures by 0.00 A. Peak 10666 from aliabs.peaks (2.43, 1.95, 27.30 ppm; 4.31 A): 1 out of 6 assignments used, quality = 0.97: HG2 MET 11 + HG2 PRO 12 OK 97 97 100 100 4.0-4.4 8014/2.3=62, 3.9/8019=49...(21) HG2 GLN 47 - HG2 PRO 52 poor 20 91 25 87 3.7-7.1 10477/3.8=51, ~10678=32...(9) QE MET 46 - HG2 PRO 52 far 0 89 0 - 5.3-7.0 HG3 GLN 47 - HG2 PRO 52 far 0 91 0 - 5.4-7.2 HG2 MET 46 - HG2 PRO 52 far 0 48 0 - 6.1-7.8 HG3 GLN 25 - HG2 PRO 12 far 0 60 0 - 9.0-15.6 Violated in 4 structures by 0.03 A. Peak 10667 from aliabs.peaks (1.60, 2.72, 40.83 ppm; 6.80 A increased from 6.20 A): 2 out of 2 assignments used, quality = 0.92: HD2 LYS 61 + HB3 ASP 13 OK 79 99 80 100 2.6-7.6 3.6/8021=67, ~8008=52...(15) HD3 LYS 61 + HB3 ASP 13 OK 64 98 65 100 3.2-8.0 3.6/8021=67, 8008/1.8=53...(15) Violated in 0 structures by 0.00 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 3 assignments used, quality = 0.00: QE MET 11 - HB2 HIS 14 far 15 100 15 - 4.3-8.5 HB VAL 63 - HB2 HIS 14 far 5 99 5 - 3.8-12.7 HB ILE 56 - HB2 HIS 14 far 0 97 0 - 6.7-13.7 Violated in 17 structures by 1.60 A. Peak 10671 from aliabs.peaks (1.46, 4.63, 54.27 ppm; 4.41 A increased from 4.15 A): 2 out of 7 assignments used, quality = 1.00: HG LEU 126 + HA ARG 124 OK 99 99 100 100 3.8-4.3 11081/3.0=67...(17) HB3 LYS 123 + HA ARG 124 OK 25 99 30 85 4.6-4.9 7543/3.0=69, ~7542=50 HG12 ILE 91 - HA LEU 87 far 6 63 10 - 4.4-5.8 HG3 LYS 86 - HA ASN 139 far 0 48 0 - 5.4-7.4 HG3 LYS 86 - HA LEU 87 far 0 77 0 - 5.9-6.5 HB2 LYS 76 - HA LEU 87 far 0 61 0 - 5.9-7.2 QB ALA 134 - HA ASN 139 far 0 26 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 10672 from aliabs.peaks (0.64, 4.63, 54.27 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 126 + HA ARG 124 OK 96 96 100 100 4.4-4.8 10342=93, 9495/3.0=82...(18) Violated in 0 structures by 0.00 A. Peak 10673 from aliabs.peaks (0.80, 4.63, 54.27 ppm; 4.81 A increased from 4.05 A): 1 out of 9 assignments used, quality = 0.99: QD2 LEU 126 + HA ARG 124 OK 99 99 100 100 4.5-4.9 9954=88, 2.1/10342=76...(18) QG2 THR 74 - HA ARG 124 poor 20 100 20 - 5.0-5.8 QG2 VAL 73 - HA LEU 87 far 0 43 0 - 7.3-8.3 QD1 ILE 136 - HA ASN 139 far 0 29 0 - 7.9-8.1 QD1 LEU 79 - HA LEU 87 far 0 79 0 - 8.8-9.6 QG1 VAL 80 - HA ASN 139 far 0 48 0 - 9.1-9.7 QD2 LEU 72 - HA LEU 87 far 0 74 0 - 9.4-10.5 QD2 LEU 95 - HA LEU 87 far 0 79 0 - 9.9-10.7 QD1 LEU 95 - HA LEU 87 far 0 41 0 - 9.9-10.6 Violated in 3 structures by 0.01 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 2.0-3.1 10676/1.8=94...(26) HB3 LEU 116 - HG2 ARG 124 far 0 76 0 - 7.8-8.8 QD2 LEU 79 - HG2 ARG 124 far 0 95 0 - 8.5-9.7 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 6 assignments used, quality = 0.98: QG2 THR 74 + HG2 ARG 124 OK 92 99 100 94 1.9-2.9 9481/4208=58...(10) QD2 LEU 126 + HG2 ARG 124 OK 78 92 85 100 3.3-4.5 2.1/11071=65...(28) QG2 VAL 73 - HG2 ARG 124 far 0 85 0 - 7.8-8.9 QD1 LEU 79 - HG2 ARG 124 far 0 99 0 - 8.8-10.0 QD2 LEU 72 - HG2 ARG 124 far 0 100 0 - 9.6-10.4 QD1 LEU 72 - HG2 ARG 124 far 0 78 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 10676 from aliabs.peaks (0.65, 1.58, 26.40 ppm; 4.25 A increased from 4.00 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 126 + HG3 ARG 124 OK 100 100 100 100 3.6-4.3 10257/1.8=88...(27) QD2 LEU 79 - HG3 ARG 109 far 0 65 0 - 4.6-5.5 HB3 LEU 116 - HG3 ARG 124 far 0 68 0 - 8.4-9.8 QD2 LEU 64 - HG3 ARG 109 far 0 68 0 - 8.8-9.9 QD2 LEU 79 - HG3 ARG 124 far 0 97 0 - 9.7-10.7 Violated in 1 structures by 0.00 A. Peak 10677 from aliabs.peaks (0.81, 1.58, 26.40 ppm; 4.05 A increased from 3.81 A): 2 out of 4 assignments used, quality = 0.97: QG2 THR 74 + HG3 ARG 124 OK 91 99 95 97 3.2-4.4 9481/3.0=56...(10) QD1 LEU 79 + HG3 ARG 109 OK 62 66 95 98 3.5-4.8 9271/3.9=45, 2400/1.8=40...(22) QD2 LEU 126 - HG3 ARG 124 far 15 100 15 - 4.2-5.1 QG1 VAL 80 - HG3 ARG 109 far 0 70 0 - 6.7-9.0 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 far 0 78 0 - 6.3-7.0 Violated in 20 structures by 2.31 A. Peak 10679 from aliabs.peaks (1.48, 3.22, 40.91 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.81: HG LEU 126 + HD3 ARG 124 OK 81 81 100 100 2.0-3.7 2.1/10681=86...(21) Violated in 0 structures by 0.00 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 2.4-4.4 ~10256=66, ~9839=62...(16) HA3 GLY 78 - HB3 LEU 79 lone 4 23 100 16 4.7-4.9 8712/8591=11, 8711/2378=5 HA ALA 135 - HB3 LEU 79 far 0 43 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 10681 from aliabs.peaks (3.21, 0.81, 22.01 ppm; 3.88 A): 1 out of 11 assignments used, quality = 0.98: HD3 ARG 124 + QD2 LEU 126 OK 98 98 100 100 2.3-3.6 9479=85, 10255/2.1=61...(18) HD3 ARG 124 - QG2 THR 74 far 4 83 5 - 4.1-4.9 HA VAL 73 - QG2 THR 74 far 0 79 0 - 4.9-5.0 HA VAL 73 - QD2 LEU 72 far 0 58 0 - 6.0-6.0 HA VAL 73 - QD2 LEU 126 far 0 95 0 - 6.6-7.8 HB3 TYR 117 - QG2 THR 74 far 0 87 0 - 8.7-9.1 HA VAL 73 - QG1 VAL 80 far 0 88 0 - 9.1-9.3 HB3 TYR 117 - QG1 VAL 80 far 0 96 0 - 9.5-9.9 HD3 ARG 89 - QD2 LEU 72 far 0 46 0 - 9.8-11.7 HD3 ARG 140 - QG1 VAL 80 far 0 96 0 - 9.8-11.9 HD2 ARG 141 - QG1 VAL 80 far 0 91 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 10682 from aliabs.peaks (3.32, 0.81, 22.01 ppm; 3.80 A): 2 out of 5 assignments used, quality = 1.00: HD2 ARG 124 + QD2 LEU 126 OK 100 100 100 100 1.9-2.8 1.8/10681=72...(19) HD2 ARG 124 + QG2 THR 74 OK 58 88 70 94 3.2-4.5 3.8/9481=41, 9477=34...(10) HD3 ARG 109 - QG1 VAL 80 far 0 93 0 - 6.7-8.6 HB3 PHE 38 - QG2 THR 74 far 0 49 0 - 8.0-9.7 HB2 TRP 88 - QD2 LEU 72 far 0 66 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 10683 from aliabs.peaks (1.99, 1.46, 27.00 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: HB3 ARG 124 + HG LEU 126 OK 100 100 100 100 2.0-2.5 9495/2.1=88, ~9482=51...(24) Violated in 0 structures by 0.00 A. Peak 10684 from aliabs.peaks (2.68, 1.01, 27.97 ppm; 5.34 A increased from 4.75 A): 1 out of 2 assignments used, quality = 0.95: HB3 TYR 115 + QD1 LEU 116 OK 95 95 100 100 3.9-5.2 1.8/10224=91...(26) HB2 PHE 43 - QD1 LEU 116 far 0 98 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 10685 from aliabs.peaks (6.34, 1.01, 27.97 ppm; 6.10 A increased from 5.74 A): 1 out of 1 assignment used, quality = 0.98: QD TYR 119 + QD1 LEU 116 OK 98 98 100 100 5.6-6.1 11087/2.1=99, ~11093=73...(9) Violated in 1 structures by 0.00 A. Peak 10686 from aliabs.peaks (6.35, 1.03, 24.44 ppm; 4.31 A increased from 4.05 A): 1 out of 1 assignment used, quality = 0.93: QD TYR 119 + QD2 LEU 116 OK 93 93 100 99 3.6-4.3 8160/8143=67...(12) Violated in 0 structures by 0.00 A. Peak 10687 from aliabs.peaks (6.70, 1.03, 24.44 ppm; 6.26 A): 1 out of 2 assignments used, quality = 0.64: HZ PHE 43 + QD2 LEU 116 OK 64 95 100 67 5.2-6.2 2.2/4743=28...(5) QE TYR 27 - QD2 LEU 116 far 0 89 0 - 8.7-10.0 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 8 assignments used, quality = 1.00: HB2 LEU 66 + QD1 LEU 116 OK 100 100 100 100 3.5-4.4 1.8/10690=97...(25) HB2 LEU 79 - QD1 LEU 116 far 0 96 0 - 5.8-6.4 HG LEU 108 - QD1 LEU 116 far 0 73 0 - 8.1-8.6 HG3 ARG 124 - QD1 LEU 116 far 0 100 0 - 8.3-9.8 HG2 ARG 109 - QD1 LEU 116 far 0 81 0 - 8.3-8.8 HB2 LEU 126 - QD1 LEU 116 far 0 92 0 - 9.6-11.7 HG3 ARG 109 - QD1 LEU 116 far 0 100 0 - 9.7-10.2 HG3 ARG 55 - QD1 LEU 116 far 0 68 0 - 10.0-13.8 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 2.1-3.0 3.1/9393=70, 3.0/9372=57...(28) HB3 LYS 114 - QD1 LEU 116 far 0 100 0 - 7.4-8.8 HG12 ILE 91 - QD1 LEU 116 far 0 95 0 - 8.5-8.9 HD2 LYS 114 - QD1 LEU 116 far 0 63 0 - 9.0-10.2 HB3 LYS 123 - QD1 LEU 116 far 0 100 0 - 9.3-10.6 HG LEU 126 - QD1 LEU 116 far 0 97 0 - 9.5-10.7 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 3.8-4.8 2.1/9393=98...(20) HG LEU 95 - QD1 LEU 116 far 0 90 0 - 7.9-8.1 HB3 ARG 35 - QD1 LEU 116 far 0 71 0 - 8.6-11.0 HB3 ARG 109 - QD1 LEU 116 far 0 81 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 10692 from aliabs.peaks (3.21, 1.03, 24.44 ppm; 5.19 A increased from 4.89 A): 2 out of 6 assignments used, quality = 0.74: HA LEU 39 + QD2 LEU 116 OK 66 96 100 69 4.7-5.0 11062/9392=38...(6) HG3 MET 46 + QD2 LEU 116 OK 24 100 25 98 5.2-6.2 8151/8143=81...(9) HB3 TYR 117 - QD2 LEU 116 far 0 100 0 - 6.3-6.7 HA VAL 73 - QD2 LEU 116 far 0 97 0 - 8.8-9.2 HD3 ARG 55 - QD2 LEU 116 far 0 92 0 - 9.6-14.5 HD2 ARG 55 - QD2 LEU 116 far 0 97 0 - 9.7-14.2 Violated in 0 structures by 0.00 A. Peak 10694 from aliabs.peaks (3.23, 1.01, 27.97 ppm; 4.22 A): 1 out of 5 assignments used, quality = 0.63: HB2 TYR 112 + QD1 LEU 116 OK 63 63 100 100 3.7-4.2 2.7/9398=76...(21) HA LEU 39 - QD1 LEU 116 far 0 68 0 - 6.3-6.8 HB3 TYR 117 - QD1 LEU 116 far 0 97 0 - 6.5-6.9 HA VAL 73 - QD1 LEU 116 far 0 71 0 - 6.6-7.2 HG3 MET 46 - QD1 LEU 116 far 0 97 0 - 7.8-8.7 Violated in 0 structures by 0.00 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 4.6-5.0 1.8/10694=100...(18) HA THR 74 - QD1 LEU 116 far 0 99 0 - 7.3-8.1 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 2 assignments used, quality = 0.99: HA TYR 112 + QD2 LEU 116 OK 99 99 100 100 4.5-5.0 10289/2.1=100...(17) HA MET 46 - QD2 LEU 116 far 0 97 0 - 7.5-8.0 Violated in 0 structures by 0.00 A. Peak 10697 from aliabs.peaks (2.25, 1.03, 24.44 ppm; 6.80 A increased from 6.64 A): 1 out of 4 assignments used, quality = 0.45: HG2 GLU 120 + QD2 LEU 116 OK 45 57 100 79 5.9-7.0 4.9/9437=76, 2237/9401=6 HG2 MET 113 - QD2 LEU 116 far 0 100 0 - 8.2-8.9 HB3 MET 113 - QD2 LEU 116 far 0 87 0 - 8.3-8.7 HG2 GLU 37 - QD2 LEU 116 far 0 89 0 - 9.7-12.2 Violated in 2 structures by 0.01 A. Peak 10698 from aliabs.peaks (0.25, 1.03, 24.44 ppm; 5.95 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 71 + QD2 LEU 116 OK 100 100 100 100 5.7-6.0 8522/9403=77...(7) Violated in 2 structures by 0.01 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 5.0-5.6 6730/8494=91...(9) Violated in 0 structures by 0.00 A. Peak 10700 from aliabs.peaks (2.40, 1.40, 26.69 ppm; 5.87 A): 4 out of 7 assignments used, quality = 1.00: HG2 MET 46 + HG2 ARG 49 OK 94 96 100 98 4.9-6.1 4.1/8195=78...(5) QE MET 46 + HG LEU 116 OK 75 76 100 98 5.3-6.0 10232/2.1=82...(10) HB3 PRO 118 + HG2 ARG 49 OK 71 83 85 100 4.9-6.7 ~11511=70, ~10983=65...(19) QE MET 46 + HG2 ARG 49 OK 66 69 100 96 4.6-5.0 5.2/8195=65, 10491=60...(7) HG3 GLN 47 - HG2 ARG 49 far 0 62 0 - 6.3-7.3 HG2 GLN 47 - HG2 ARG 49 far 0 62 0 - 7.0-8.3 HG2 MET 46 - HG LEU 116 far 0 100 0 - 7.2-9.0 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 4 assignments used, quality = 1.00: HB3 TYR 115 + HG LEU 116 OK 100 100 100 100 2.6-3.9 9377/2.1=100...(25) HB3 TYR 115 - HG2 ARG 49 far 0 96 0 - 8.4-11.2 HB2 PHE 43 - HG2 ARG 49 far 0 95 0 - 9.7-10.6 HB2 PHE 43 - HG LEU 116 far 0 100 0 - 9.9-11.0 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 2.4-3.3 ~9377=96, 4.7/7444=91...(23) HE3 LYS 48 - HG2 ARG 49 far 0 59 0 - 6.9-9.0 HE2 LYS 48 - HG2 ARG 49 far 0 69 0 - 7.1-9.5 HB3 PHE 67 - HG LEU 116 far 0 78 0 - 8.7-9.1 HB2 TYR 115 - HG2 ARG 49 far 0 69 0 - 9.7-10.6 HA VAL 71 - HG LEU 116 far 0 99 0 - 9.7-10.3 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 4.0-5.0 1.8/11098=85...(11) QD2 LEU 42 + HA TYR 119 OK 67 96 70 100 6.7-7.2 2.1/9421=100, ~8148=87...(16) 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 2.8-3.5 1.8/11097=85...(10) QD2 LEU 132 - HA TYR 119 far 0 99 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 10705 from aliabs.peaks (2.10, 3.10, 61.73 ppm; 5.57 A): 2 out of 3 assignments used, quality = 1.00: HG2 GLU 122 + HA TYR 119 OK 99 99 100 100 3.7-5.6 3.0/3988=90, 3.0/4072=78...(13) HG2 PRO 118 + HA TYR 119 OK 99 99 100 100 4.1-4.3 7465/2.8=82, ~7466=64...(10) HD2 ARG 49 - HA TYR 119 far 4 87 5 - 5.8-7.8 Violated in 0 structures by 0.00 A. Peak 10709 from aliabs.peaks (3.98, 2.94, 38.09 ppm; 6.80 A): 0 out of 5 assignments used, quality = 0.00: HA LEU 69 - HB3 PHE 67 far 0 48 0 - 7.3-7.5 HA GLU 122 - HB2 TYR 119 far 0 68 0 - 7.5-8.0 HA MET 113 - HB2 TYR 119 far 0 96 0 - 8.2-8.7 HA3 GLY 94 - HB3 PHE 67 far 0 37 0 - 8.8-9.5 HA LYS 114 - HB2 TYR 119 far 0 93 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 10711 from aliabs.peaks (0.68, 2.94, 38.09 ppm; 6.80 A): 3 out of 7 assignments used, quality = 1.00: HB3 LEU 116 + HB2 TYR 119 OK 99 99 100 100 3.8-4.8 ~11093=82, ~11087=77...(11) QD2 LEU 39 + HB3 PHE 67 OK 55 55 100 100 3.4-4.0 6652/3.7=84, 8128/3.0=80...(13) QD2 LEU 66 + HB3 PHE 67 OK 53 66 100 79 5.9-6.6 1921/3.7=48...(3) QD2 LEU 66 - HB2 TYR 119 far 0 98 0 - 7.3-9.3 QD2 LEU 39 - HB2 TYR 119 far 0 87 0 - 7.4-8.1 QD2 LEU 64 - HB3 PHE 67 far 0 43 0 - 8.4-8.6 HB3 LEU 116 - HB3 PHE 67 far 0 69 0 - 9.3-10.0 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 2.3-2.3 2.7=100 QD TYR 119 - HB3 PHE 67 far 0 70 0 - 9.5-10.6 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 4.4-4.4 4.5=100 HZ PHE 38 + HB2 TYR 119 OK 76 78 100 97 5.3-5.9 9396/11102=56...(8) HZ PHE 38 + HB3 PHE 67 OK 47 48 100 98 5.8-6.5 ~8396=86, ~8396=82, 8129/8118=25 QE TYR 119 - HB3 PHE 67 far 0 59 0 - 9.3-10.9 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 4.5-4.5 4.5=100 HZ PHE 38 + HB3 TYR 119 OK 84 85 100 98 6.4-7.0 9400/11093=89...(7) 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 2.5-2.7 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 3.5-3.6 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 2.7-3.2 11105/1.8=98...(19) QD1 LEU 42 - HB3 PHE 67 far 0 66 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 10720 from aliabs.peaks (7.14, 1.40, 26.69 ppm; 6.80 A): 0 out of 2 assignments used, quality = 0.00: QD TYR 117 - HG2 ARG 49 far 0 95 0 - 7.4-8.9 QD TYR 117 - HG LEU 116 far 0 100 0 - 7.7-8.0 Violated in 20 structures by 0.32 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 5.8-6.7 ~9400=92, ~9400=90...(9) Violated in 0 structures by 0.00 A. Peak 10723 from aliabs.peaks (0.60, 4.53, 60.60 ppm; 6.27 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 66 + HA TYR 115 OK 100 100 100 100 4.5-5.5 9898/2.9=98, 9897/2.9=98...(15) Violated in 0 structures by 0.00 A. Peak 10724 from aliabs.peaks (0.68, 4.53, 60.60 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 66 + HA TYR 115 OK 99 99 100 100 4.3-6.8 8403/2.9=98, 8404/2.9=93...(20) HB3 LEU 116 + HA TYR 115 OK 98 98 100 100 6.4-6.6 7443/3.6=97, ~9377=76...(23) QD2 LEU 64 - HA TYR 115 far 9 63 15 - 6.9-8.0 QD2 LEU 39 - HA TYR 115 far 0 92 0 - 7.4-8.5 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 3.6-5.0 4.0/7415=92...(10) HB2 TYR 119 - HA TYR 112 far 0 73 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 10727 from aliabs.peaks (2.96, 3.25, 38.88 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.69: HB2 TYR 115 + HB2 TYR 112 OK 69 99 70 99 6.1-7.3 10725/2.9=76...(5) Violated in 9 structures by 0.15 A. Peak 10728 from aliabs.peaks (1.90, 1.39, 29.64 ppm; 6.80 A): 1 out of 9 assignments used, quality = 0.26: HB2 LYS 36 + HB2 ARG 35 OK 26 27 100 94 3.9-5.5 6203/4.3=78...(8) QE MET 68 - HB2 ARG 35 far 0 31 0 - 7.9-9.2 HB3 GLN 111 - HB2 ARG 109 far 0 100 0 - 8.3-9.1 HB2 LYS 86 - HB VAL 82 far 0 39 0 - 8.6-8.8 HB2 LYS 86 - HB2 ARG 109 far 0 71 0 - 9.1-11.7 HB3 LEU 69 - HB VAL 82 far 0 63 0 - 9.1-9.5 HB3 LYS 24 - HB2 ARG 35 far 0 42 0 - 9.6-12.7 HB3 ARG 140 - HB2 ARG 109 far 0 100 0 - 9.7-12.0 HB3 LEU 69 - HB2 ARG 109 far 0 99 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 10730 from aliabs.peaks (1.25, 1.72, 29.64 ppm; 6.80 A): 0 out of 6 assignments used, quality = 0.00: HB3 LEU 87 - HB3 GLU 81 far 6 55 10 - 5.4-8.6 HB3 LEU 87 - HB2 GLU 81 far 2 33 5 - 7.0-10.2 HB2 LEU 132 - HB2 GLU 81 far 0 32 0 - 8.5-8.8 HB3 LEU 87 - HB3 ARG 109 far 0 93 0 - 9.2-13.3 HB2 LEU 132 - HB3 GLU 81 far 0 54 0 - 9.4-9.8 HB2 LEU 132 - HB3 ARG 109 far 0 92 0 - 9.5-10.8 Violated in 18 structures by 0.11 A. Peak 10731 from aliabs.peaks (6.84, 1.58, 26.88 ppm; 6.73 A): 2 out of 4 assignments used, quality = 1.00: HZ2 TRP 88 + HG3 ARG 109 OK 99 99 100 100 3.3-4.8 9267/3.9=94...(18) HZ2 TRP 88 + HG2 ARG 109 OK 70 70 100 100 2.5-4.1 9267/3.9=94...(21) HZ PHE 23 - HG2 ARG 55 poor 8 22 35 - 5.1-9.7 H LYS 76 - HG3 ARG 124 far 0 39 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 10732 from aliabs.peaks (7.12, 1.58, 26.88 ppm; 6.06 A): 1 out of 11 assignments used, quality = 0.80: QD PHE 106 + HG3 ARG 109 OK 80 98 100 82 5.1-6.1 3.7/11591=79, ~3546=10 HZ PHE 106 - HG3 ARG 109 far 5 96 5 - 6.3-8.0 QD PHE 106 - HG2 ARG 109 far 0 69 0 - 6.4-7.3 QD PHE 106 - HG2 ARG 145 far 0 78 0 - 6.6-19.9 QD TYR 117 - HG2 ARG 109 far 0 52 0 - 6.9-8.0 QD PHE 106 - HG3 ARG 145 far 0 78 0 - 7.4-19.5 HZ PHE 106 - HG2 ARG 109 far 0 66 0 - 7.9-9.3 HZ PHE 106 - HG2 ARG 145 far 0 74 0 - 8.2-20.8 HZ PHE 106 - HG3 ARG 145 far 0 74 0 - 8.2-21.6 QD TYR 117 - HG3 ARG 109 far 0 81 0 - 8.3-9.0 QE PHE 45 - HG3 ARG 124 far 0 69 0 - 9.9-11.1 Violated in 1 structures by 0.00 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 14 39 35 - 5.8-9.5 H GLU 81 - HG2 ARG 109 far 0 62 0 - 8.1-10.5 QD TYR 115 - HG2 ARG 109 far 0 71 0 - 8.4-10.2 H GLU 81 - HG3 ARG 109 far 0 92 0 - 8.7-11.2 QD TYR 115 - HG3 ARG 109 far 0 99 0 - 9.7-11.4 Violated in 8 structures by 0.09 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 2.3-4.0 9267/3.0=94...(22) HZ2 TRP 88 - HB3 GLU 81 far 0 55 0 - 8.5-8.8 HZ2 TRP 88 - HB2 GLU 81 far 0 33 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 10735 from aliabs.peaks (6.84, 1.39, 29.64 ppm; 6.41 A): 3 out of 4 assignments used, quality = 1.00: HZ2 TRP 88 + HB2 ARG 109 OK 99 99 100 100 2.1-4.3 9267/3.0=97...(20) HZ2 TRP 88 + HB VAL 82 OK 63 63 100 100 4.0-4.4 8828/2.1=100, ~8925=81...(19) QD PHE 67 + HB2 ARG 35 OK 39 40 100 99 4.3-5.2 9778/3.0=85, ~9776=72...(11) H LYS 76 - HB VAL 82 far 0 36 0 - 6.8-7.0 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 - 7.0-7.4 HZ3 TRP 88 - HD2 ARG 109 far 0 63 0 - 7.9-9.3 Violated in 18 structures by 0.12 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 4.4-5.2 10741/1.8=71...(17) Violated in 0 structures by 0.00 A. Peak 10738 from aliabs.peaks (7.37, 3.11, 43.50 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.73: H LYS 114 + HD2 ARG 109 OK 73 97 80 94 6.2-7.2 3729/9338=63, ~10611=62 Violated in 19 structures by 0.23 A. Peak 10739 from aliabs.peaks (6.42, 3.33, 43.50 ppm; 6.61 A increased from 5.88 A): 1 out of 1 assignment used, quality = 0.96: HH2 TRP 88 + HD3 ARG 109 OK 96 96 100 100 5.2-6.8 2.5/10741=93...(13) Violated in 2 structures by 0.01 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 3.0-5.0 11125/1.8=88...(15) 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 2 assignments used, quality = 1.00: HA THR 110 + HD2 ARG 109 OK 100 100 100 100 3.3-4.8 9337/9338=90...(8) HA GLN 133 + HD2 ARG 109 OK 51 78 70 92 5.6-6.8 9617/10335=48...(8) 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: HA2 GLY 143 - HD2 ARG 145 far 5 99 5 - 5.9-11.4 HA2 GLY 143 - HD3 ARG 145 far 5 99 5 - 6.8-11.4 HA TYR 112 - HD2 ARG 109 far 0 100 0 - 7.2-8.5 HA LYS 86 - HD2 ARG 109 far 0 68 0 - 9.3-10.5 Violated in 18 structures by 0.62 A. Peak 10744 from aliabs.peaks (3.97, 3.33, 43.50 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.96: HA PHE 106 + HD3 ARG 109 OK 92 92 100 100 5.3-6.7 3539/3.6=88...(8) HA MET 113 + HD3 ARG 109 OK 46 63 100 73 4.8-6.7 ~10611=63, 9318/9668=19 HA LYS 86 - HD3 ARG 109 far 0 78 0 - 7.8-10.7 HB3 SER 138 - HD3 ARG 109 far 0 63 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 10745 from aliabs.peaks (3.94, 1.58, 26.88 ppm; 5.21 A increased from 4.91 A): 1 out of 14 assignments used, quality = 0.86: HA PHE 106 + HG3 ARG 109 OK 86 87 100 100 4.4-5.0 3539/2.8=69, 7281/4.3=58...(10) HA2 GLY 143 - HG2 ARG 145 far 4 72 5 - 3.9-10.9 HA2 GLY 143 - HG3 ARG 145 far 4 72 5 - 5.1-10.7 HA3 GLY 143 - HG2 ARG 145 far 3 51 5 - 5.3-10.7 HA PHE 106 - HG2 ARG 109 far 0 57 0 - 5.7-6.0 HB3 SER 103 - HG2 ARG 145 far 0 49 0 - 5.8-25.2 HA3 GLY 143 - HG3 ARG 145 far 0 51 0 - 6.3-10.6 HA TYR 112 - HG2 ARG 109 far 0 68 0 - 6.9-7.8 HB3 SER 103 - HG3 ARG 145 far 0 49 0 - 7.3-24.2 HA LYS 86 - HG3 ARG 109 far 0 97 0 - 7.5-9.1 HA LYS 86 - HG2 ARG 109 far 0 67 0 - 8.2-9.8 HA TYR 112 - HG3 ARG 109 far 0 97 0 - 8.4-9.3 HA3 GLY 143 - HG3 ARG 109 far 0 71 0 - 9.7-16.7 HB3 SER 103 - HG3 ARG 109 far 0 68 0 - 9.8-11.8 Violated in 0 structures by 0.00 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 2.7-4.5 9669/2.1=100...(24) HE2 LYS 86 - HG12 ILE 136 far 0 65 0 - 7.6-8.2 HA ALA 105 - HG12 ILE 136 far 0 93 0 - 9.2-10.6 HE3 LYS 86 - HG12 ILE 136 far 0 63 0 - 9.3-9.8 HB3 TRP 88 - HG12 ILE 136 far 0 87 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 10748 from aliabs.peaks (3.32, 3.71, 64.37 ppm; 6.48 A increased from 6.09 A): 1 out of 1 assignment used, quality = 1.00: HD3 ARG 109 + HA ILE 136 OK 100 100 100 100 4.9-6.5 10237/3.2=95...(10) Violated in 1 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 = 0.67: HD2 ARG 109 + HA ILE 136 OK 67 71 95 100 4.7-6.5 9669/4597=96...(14) HE2 LYS 86 - HA ILE 136 poor 15 73 20 - 6.1-6.6 HE3 LYS 86 - HA ILE 136 far 0 71 0 - 7.7-8.3 HA ALA 105 - HA ILE 136 far 0 89 0 - 9.5-11.1 HB3 TRP 88 - HA ILE 136 far 0 92 0 - 9.8-10.8 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 2 assignments used, quality = 0.92: HD3 ARG 109 + HG13 ILE 136 OK 92 92 100 100 1.8-4.1 ~9669=99, ~9669=97...(14) HB2 TRP 88 - HD3 LYS 93 far 0 94 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 10751 from aliabs.peaks (3.08, 1.67, 28.66 ppm; 6.80 A increased from 5.79 A): 1 out of 7 assignments used, quality = 0.42: HD3 ARG 49 + HD3 LYS 48 OK 42 91 100 46 6.0-6.7 6469/1215=44 HD3 ARG 49 - HD2 LYS 48 poor 8 95 25 33 6.6-8.2 6469/1204=31 HA TYR 119 - HD3 LYS 48 far 0 62 0 - 8.1-10.3 HE2 LYS 86 - HG13 ILE 136 far 0 89 0 - 9.0-9.8 HA TYR 119 - HD2 LYS 48 far 0 66 0 - 9.1-12.0 HA ALA 105 - HG13 ILE 136 far 0 73 0 - 9.4-11.3 HB3 TRP 88 - HD3 LYS 93 far 0 92 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 10752 from aliabs.peaks (2.79, 0.78, 13.00 ppm; 4.43 A): 0 out of 4 assignments used, quality = 0.00: HB3 ASN 139 - QD1 ILE 136 far 0 98 0 - 6.8-7.3 HB3 ASN 84 - QD1 ILE 136 far 0 100 0 - 8.2-8.4 HB2 ASN 130 - QD1 ILE 136 far 0 63 0 - 8.4-8.4 HB2 ASN 128 - QD1 ILE 136 far 0 98 0 - 9.6-9.8 Violated in 20 structures by 1.89 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 4.8-5.1 2.1/9689=100...(16) HA SER 138 - QD1 ILE 136 far 0 99 0 - 7.8-8.1 HA ARG 140 - QD1 ILE 136 far 0 81 0 - 8.0-8.6 HA3 GLY 78 - QD1 ILE 136 far 0 99 0 - 8.8-9.4 HA PRO 118 - QD1 ILE 136 far 0 76 0 - 9.7-10.5 Violated in 0 structures by 0.00 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 6.0-6.2 9592/9685=96...(6) HA ASN 139 - QD1 ILE 136 far 0 100 0 - 7.9-8.1 HA GLN 111 - QD1 ILE 136 far 0 99 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 10759 from aliabs.peaks (1.75, 0.78, 13.00 ppm; 4.03 A increased from 3.58 A): 1 out of 4 assignments used, quality = 0.88: HB ILE 83 + QD1 ILE 136 OK 88 89 100 100 3.9-3.9 9643/9689=58, ~11042=46...(17) HG3 ARG 140 - QD1 ILE 136 far 0 93 0 - 5.6-7.4 HB2 GLU 81 - QD1 ILE 136 far 0 92 0 - 8.7-9.0 HB3 GLU 81 - QD1 ILE 136 far 0 65 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 10760 from aliabs.peaks (1.39, 1.93, 27.86 ppm; 4.36 A): 2 out of 9 assignments used, quality = 1.00: HB VAL 82 + HG13 ILE 83 OK 100 100 100 100 3.1-3.4 6906/6913=67, 11115=63...(16) HG2 LYS 86 + HB2 LYS 86 OK 71 71 100 100 2.3-2.4 2.9=100 HB2 ARG 109 - HG13 ILE 83 far 10 100 10 - 3.7-6.0 HG LEU 132 - HG13 ILE 83 far 0 97 0 - 6.6-6.9 HG2 ARG 49 - HG2 PRO 52 far 0 51 0 - 7.1-8.8 HG2 LYS 86 - HG13 ILE 83 far 0 100 0 - 8.5-9.5 HB VAL 82 - HB2 LYS 86 far 0 71 0 - 8.6-8.8 HB2 ARG 109 - HB2 LYS 86 far 0 71 0 - 9.1-11.7 HB3 ARG 49 - HG2 PRO 52 far 0 33 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 10761 from aliabs.peaks (1.69, 1.93, 27.86 ppm; 5.14 A): 1 out of 8 assignments used, quality = 0.67: HD2 LYS 86 + HB2 LYS 86 OK 67 67 100 100 3.6-4.0 3.5=100 HB2 LYS 85 - HB2 LYS 86 poor 20 39 50 - 5.3-6.2 HG13 ILE 136 - HG13 ILE 83 far 0 71 0 - 5.7-6.2 HG2 ARG 89 - HB2 LYS 86 far 0 41 0 - 5.8-9.9 HD2 LYS 86 - HG13 ILE 83 far 0 98 0 - 6.5-7.0 HB2 LYS 85 - HG13 ILE 83 far 0 65 0 - 7.6-8.6 HD3 LYS 48 - HG2 PRO 52 far 0 40 0 - 8.0-11.5 HD2 LYS 48 - HG2 PRO 52 far 0 30 0 - 8.0-12.4 Violated in 0 structures by 0.00 A. Peak 10762 from aliabs.peaks (3.13, 1.93, 27.86 ppm; 6.80 A): 3 out of 8 assignments used, quality = 1.00: HA VAL 80 + HG13 ILE 83 OK 100 100 100 100 3.5-4.0 8742/2.1=100...(16) HA LEU 79 + HG13 ILE 83 OK 98 99 100 100 3.9-4.3 8794/8806=80...(9) HD2 ARG 109 + HG13 ILE 83 OK 85 85 100 100 4.5-5.9 ~10009=97, ~9274=97...(17) HA ALA 105 - HG13 ILE 83 far 0 65 0 - 7.3-8.1 HA ALA 105 - HB2 LYS 86 far 0 39 0 - 7.3-8.6 HB2 TRP 17 - HG3 PRO 12 far 0 28 0 - 8.4-11.1 HB3 ASN 96 - HG2 PRO 12 far 0 25 0 - 9.1-16.3 HB3 ASN 96 - HG3 PRO 12 far 0 49 0 - 9.7-18.0 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 2 assignments used, quality = 0.00: HE3 LYS 93 - HA THR 99 far 15 100 15 - 6.1-7.9 HE2 LYS 93 - HA THR 99 far 5 100 5 - 6.7-8.8 Violated in 15 structures by 0.17 A. Peak 10764 from aliabs.peaks (4.08, 2.95, 41.80 ppm; 4.45 A): 0 out of 5 assignments used, quality = 0.00: HA GLU 90 - HE3 LYS 93 far 0 92 0 - 5.8-7.5 HA GLU 90 - HE2 LYS 93 far 0 100 0 - 5.8-7.2 HA PRO 52 - HE3 LYS 48 far 0 70 0 - 8.1-10.7 HA PRO 52 - HE2 LYS 48 far 0 71 0 - 8.1-10.5 HA GLU 90 - HE3 LYS 85 far 0 98 0 - 9.8-13.7 Violated in 20 structures by 1.36 A. Peak 10766 from aliabs.peaks (2.02, 1.24, 42.12 ppm; 6.29 A): 2 out of 3 assignments used, quality = 1.00: HB2 GLU 90 + HB3 LEU 87 OK 100 100 100 100 3.6-5.0 8898/3.1=96, ~10973=84...(19) HB3 GLU 90 + HB3 LEU 87 OK 97 97 100 100 4.7-6.6 ~10973=84, ~11492=82...(22) QE MET 59 - HB3 LEU 87 far 0 99 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 10767 from aliabs.peaks (2.28, 1.24, 42.12 ppm; 6.80 A): 2 out of 4 assignments used, quality = 1.00: HG2 GLU 90 + HB3 LEU 87 OK 100 100 100 100 2.4-4.4 ~10973=99, ~11492=98...(22) HG3 GLU 90 + HB3 LEU 87 OK 85 85 100 100 2.0-5.4 8899/3.1=99, ~8893=83...(23) HG3 GLU 81 - HB3 LEU 87 far 0 89 0 - 7.4-9.1 HG3 GLU 75 - HB3 LEU 87 far 0 95 0 - 7.5-9.1 Violated in 0 structures by 0.00 A. Peak 10768 from aliabs.peaks (2.28, 1.62, 42.12 ppm; 6.49 A): 3 out of 6 assignments used, quality = 1.00: HG2 GLU 90 + HB2 LEU 87 OK 99 99 100 100 2.8-5.6 1.8/10973=99...(21) HG3 GLU 90 + HB2 LEU 87 OK 78 78 100 100 3.7-4.0 8899/2803=99, ~8893=79...(24) HG3 GLN 62 + HB3 LEU 64 OK 42 76 100 56 5.6-6.8 8345/3.1=53, 8344/8352=4 HG2 GLN 62 - HB3 LEU 64 poor 13 78 30 57 6.0-8.0 ~8345=56 HG3 GLU 81 - HB2 LEU 87 far 0 93 0 - 7.4-8.4 HG3 GLU 75 - HB2 LEU 87 far 0 97 0 - 7.7-10.1 Violated in 0 structures by 0.00 A. Peak 10769 from aliabs.peaks (2.27, 1.31, 26.06 ppm; 6.37 A): 4 out of 10 assignments used, quality = 1.00: HG3 GLU 90 + HG LEU 87 OK 97 97 100 100 2.4-5.9 8899/2.1=94...(21) HG2 GLU 90 + HG LEU 87 OK 95 100 95 100 3.3-7.4 ~8899=92, ~10973=86...(21) HB3 MET 113 + HG LEU 79 OK 89 89 100 100 4.5-5.1 9323/2.1=100, ~9326=82...(23) HG2 MET 113 + HG LEU 79 OK 74 74 100 100 5.5-6.6 ~8725=93, ~8725=93...(23) HG2 GLU 120 - HG LEU 79 far 8 77 10 - 5.9-8.3 HG3 GLU 81 - HG LEU 87 far 7 71 10 - 6.4-8.1 HG2 GLU 131 - HG LEU 79 far 0 87 0 - 7.1-7.5 HG3 GLU 75 - HG LEU 87 far 0 81 0 - 7.1-10.0 HG3 GLU 120 - HG LEU 79 far 0 66 0 - 7.3-8.5 HG3 GLU 81 - HG LEU 79 far 0 57 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 10770 from aliabs.peaks (1.85, 1.62, 42.12 ppm; 5.10 A): 1 out of 6 assignments used, quality = 0.88: HB3 LYS 85 + HB2 LEU 87 OK 88 97 90 100 3.2-6.4 11673/7001=72, ~10065=65...(25) HB3 LYS 76 - HB2 LEU 87 far 10 100 10 - 4.4-6.7 HG LEU 69 - HB3 LEU 64 far 0 94 0 - 7.5-8.0 HG LEU 69 - HB2 LEU 87 far 0 100 0 - 9.0-12.7 HB2 LYS 93 - HB2 LEU 87 far 0 95 0 - 9.0-10.9 HB VAL 80 - HB2 LEU 87 far 0 65 0 - 9.9-12.0 Violated in 2 structures by 0.12 A. Peak 10771 from aliabs.peaks (1.43, 0.71, 22.08 ppm; 3.84 A increased from 3.61 A): 1 out of 3 assignments used, quality = 0.85: HG12 ILE 91 + QD2 LEU 87 OK 85 99 90 95 3.6-5.2 2.1/10060=44...(10) HB2 ARG 35 - QD2 LEU 39 far 0 38 0 - 6.0-6.7 HG2 LYS 24 - QD2 LEU 39 far 0 67 0 - 9.0-11.2 Violated in 2 structures by 0.13 A. Peak 10772 from aliabs.peaks (1.45, 0.72, 25.72 ppm; 3.64 A): 1 out of 4 assignments used, quality = 0.81: HB2 LYS 76 + QD1 LEU 87 OK 81 81 100 100 1.7-2.1 3.5/8665=52, 2.9/8652=52...(28) HG12 ILE 91 - QD1 LEU 87 far 0 90 0 - 4.7-5.4 HG3 LYS 86 - QD1 LEU 87 far 0 98 0 - 6.3-7.6 HG LEU 126 - QD1 LEU 87 far 0 99 0 - 9.7-11.0 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 4.5-4.8 8742/2.1=99, 2412/3.0=90...(17) HA LEU 79 + HG12 ILE 83 OK 81 100 90 91 5.4-5.8 2398/2401=44...(7) HD2 ARG 109 + HG12 ILE 83 OK 76 76 100 100 3.2-4.8 1.8/10238=86, ~10009=77...(16) HB3 PHE 106 - HG12 ILE 83 far 0 95 0 - 8.7-9.5 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 3.5-4.1 2.6/8832=100, ~8923=79...(14) 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 5.4-5.5 4.0/9988=96, 4.0/9992=94...(15) 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 - 9.6-10.2 Violated in 20 structures by 3.07 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 4.2-5.1 2.6/8836=100, ~8914=85...(13) 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 = 0.61: QD TYR 112 + QD1 ILE 83 OK 61 76 100 81 4.7-4.9 10187/11045=47...(4) Violated in 0 structures by 0.00 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 5.3-5.8 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 4.0-5.0 2.5/10039=100...(16) Violated in 0 structures by 0.00 A. Peak 10782 from aliabs.peaks (6.84, 0.86, 16.44 ppm; 4.95 A increased from 4.40 A): 1 out of 1 assignment used, quality = 1.00: HZ2 TRP 88 + QG2 ILE 83 OK 100 100 100 100 4.2-5.0 10039/2541=88...(19) Violated in 1 structures by 0.00 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 6.2-6.9 2.5/10782=99...(15) Violated in 6 structures by 0.01 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 3.9-4.1 10004/2.1=100...(18) 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 11 assignments used, quality = 1.00: QD1 ILE 136 + HG13 ILE 83 OK 98 98 100 100 4.5-4.8 10759/3.0=86, ~10003=79...(20) QD1 LEU 79 + HG13 ILE 83 OK 93 93 100 100 2.3-2.8 9941/8806=56...(19) QG2 VAL 73 + HG13 ILE 83 OK 93 96 100 98 5.2-5.6 11036/8806=64...(7) QG1 VAL 80 + HG13 ILE 83 OK 78 78 100 100 5.2-5.5 ~9984=81, ~9946=81...(21) QD1 LEU 108 - HG13 ILE 83 far 0 83 0 - 6.6-7.3 QD1 LEU 108 - HB2 LYS 86 far 0 52 0 - 7.6-8.6 QD2 LEU 108 - HG13 ILE 83 far 0 68 0 - 8.0-8.6 QG2 THR 74 - HG13 ILE 83 far 0 92 0 - 8.7-9.2 QD1 LEU 79 - HB2 LYS 86 far 0 61 0 - 9.5-10.1 QG2 VAL 73 - HB2 LYS 86 far 0 64 0 - 9.6-10.3 QD2 LEU 126 - HG13 ILE 83 far 0 78 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 10786 from aliabs.peaks (0.64, 3.84, 56.99 ppm; 5.24 A): 1 out of 3 assignments used, quality = 0.92: QD2 LEU 64 + HA LEU 66 OK 92 92 100 100 3.9-4.0 8478/8462=85...(8) QD1 ILE 56 - HA LEU 66 far 0 97 0 - 5.8-7.2 QD2 LEU 79 - HA LEU 66 far 0 100 0 - 8.9-9.3 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 = 0.81: HZ PHE 38 + HB2 LEU 66 OK 81 81 100 100 4.8-5.8 9400/11090=98...(8) QE TYR 119 - HB2 LEU 66 far 0 93 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 10790 from aliabs.peaks (6.32, 1.47, 43.18 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.75: QE PHE 38 + HB3 LEU 66 OK 75 76 100 99 2.7-3.5 ~10789=68, 8397/6649=44...(12) QD TYR 119 - HB3 LEU 66 far 4 87 5 - 6.8-8.1 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 3.8-5.6 11157/2.1=86...(12) Violated in 0 structures by 0.00 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 4.2-4.8 8112/9863=91, ~11496=87...(33) Violated in 0 structures by 0.00 A. Peak 10794 from aliabs.peaks (7.16, 1.40, 25.32 ppm; 6.27 A increased from 5.90 A): 1 out of 2 assignments used, quality = 0.57: QD TYR 27 + HG2 LYS 36 OK 57 57 100 100 4.5-6.0 2.2/10777=90, ~9779=88...(31) QD PHE 106 - HG2 LYS 86 far 0 30 0 - 7.7-10.2 Violated in 0 structures by 0.00 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 4.3-5.7 9779/710=100...(18) HZ PHE 43 - HD2 LYS 36 far 0 85 0 - 9.9-11.5 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 90 92 100 98 2.9-5.6 ~9790=56, 2.3/10999=48...(11) HB3 PRO 33 + HE2 LYS 36 OK 81 92 90 98 3.2-6.4 ~9790=56, 2.3/10615=50...(15) Violated in 0 structures by 0.00 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 3.0-5.5 11470/3.0=83...(12) HG2 GLU 37 + HE2 LYS 36 OK 94 100 95 100 2.8-6.1 11470/3.0=83...(12) HG2 GLU 28 - HE2 LYS 36 far 0 96 0 - 7.2-13.4 HG2 GLU 28 - HE3 LYS 36 far 0 97 0 - 7.5-13.6 HB2 GLU 28 - HE2 LYS 36 far 0 100 0 - 9.3-13.4 HB2 GLU 28 - HE3 LYS 36 far 0 100 0 - 9.6-13.4 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 = 0.81: HG2 GLU 37 + HD3 LYS 36 OK 81 85 100 96 2.0-3.7 6229/6223=42...(14) HG2 GLU 28 - HD3 LYS 36 far 0 100 0 - 7.7-12.6 HB2 GLU 28 - HD3 LYS 36 far 0 98 0 - 9.8-13.3 Violated in 0 structures by 0.00 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 2.4-2.5 4.0=100 H VAL 82 - HB2 ARG 109 far 0 36 0 - 7.8-10.2 H LEU 66 - HB2 ARG 35 far 0 87 0 - 9.4-10.4 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 4.3-5.2 2.2/11167=82...(11) HZ2 TRP 88 + HB VAL 82 OK 81 81 100 100 4.0-4.4 8828/2.1=100...(18) H LYS 76 + HB VAL 82 OK 62 62 100 100 6.8-7.0 8823/2.1=85, ~8653=82...(9) HZ2 TRP 88 + HB2 ARG 109 OK 42 42 100 100 2.1-4.3 9267/3.0=99...(20) 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 3.4-5.8 11168/1.8=83...(7) HD2 LYS 36 - HB2 ASP 32 lone 3 89 25 13 5.9-9.1 2441/10813=12 HG LEU 39 - HB2 ASP 32 far 0 73 0 - 7.5-9.7 Violated in 2 structures by 0.00 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 2.8-4.9 1.8/10804=95...(9) HG2 LYS 36 - HB2 ASP 32 poor 13 65 20 - 6.6-9.2 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 0 assignments used, quality = 0.00: 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 4.8-5.6 2.1/8046=100, ~11186=34...(12) HB3 ARG 35 + HA TYR 27 OK 83 83 100 100 2.7-5.9 2.9/8044=95, 2.9/8045=66...(11) HB2 LYS 24 - HA TYR 27 far 0 63 0 - 7.3-7.8 HG LEU 66 - HA TYR 27 far 0 65 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 10808 from aliabs.peaks (1.43, 3.78, 61.72 ppm; 5.74 A): 2 out of 3 assignments used, quality = 0.88: HB2 ARG 35 + HA TYR 27 OK 78 78 100 99 3.5-5.6 2.9/8044=89...(11) HG2 LYS 24 + HA TYR 27 OK 48 89 60 90 5.0-7.7 10901/3.0=65, ~11359=31...(6) HG2 LYS 36 - HA TYR 27 far 4 71 5 - 5.7-7.3 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 2.6-3.8 4789/3.0=84...(21) 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 2.1-4.1 3.7/10970=62...(27) H LYS 36 + HB2 LYS 36 OK 71 71 100 100 2.2-2.8 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 1 assignment used, quality = 0.89: QE TYR 27 + HB2 ASP 40 OK 89 90 100 98 3.8-4.7 8137/3.3=83...(6) Violated in 0 structures by 0.00 A. Peak 10816 from aliabs.peaks (6.68, 4.42, 57.18 ppm; 6.80 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 27 + HA ASP 40 OK 100 100 100 100 4.7-5.5 8137/2.9=96...(6) Violated in 0 structures by 0.00 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 5.2-5.7 2.8/757=100...(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 2.2-2.6 10901=100, 2.1/10902=71...(20) HG2 ARG 35 - HA ASP 65 far 0 71 0 - 7.1-9.1 HB2 LEU 116 - HA ASP 65 far 0 68 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 10819 from aliabs.peaks (1.68, 4.36, 52.38 ppm; 6.80 A): 5 out of 8 assignments used, quality = 1.00: HB2 MET 68 + HA ASP 65 OK 100 100 100 100 6.3-6.7 11529/3.0=95, ~11480=84...(11) HB2 LEU 95 + HA ASP 65 OK 97 97 100 100 4.4-4.8 1.8/8385=96, ~9931=77...(18) HG LEU 26 + HA ASP 65 OK 93 93 100 100 4.8-5.6 2.1/11188=100...(13) HB3 LEU 95 + HA ASP 65 OK 65 65 100 100 5.8-6.1 ~9931=77, ~9853=76...(17) HB3 LEU 26 + HA ASP 65 OK 60 60 100 100 5.1-6.1 3.1/10901=100...(18) HG LEU 97 - HA ASP 65 far 0 99 0 - 7.4-8.0 HB2 PRO 57 - HA ASP 65 far 0 87 0 - 8.8-9.4 HB VAL 71 - HA ASP 65 far 0 97 0 - 9.2-9.3 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 4.4-5.0 3.1/8062=100...(18) HB3 LEU 66 + HA ASP 65 OK 89 89 100 100 5.6-5.7 3.9/6634=99, 2.9/8385=97...(8) 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: HB2 TRP 17 - QD PHE 23 far 0 99 0 - 5.9-12.5 HD3 ARG 55 - QD PHE 23 far 0 65 0 - 6.2-11.0 HA LEU 39 - QD PHE 23 far 0 57 0 - 9.5-11.1 Violated in 20 structures by 2.37 A. Peak 10822 from aliabs.peaks (2.75, 6.94, 131.34 ppm; 6.80 A): 0 out of 3 assignments used, quality = 0.00: HB3 ASP 16 - QD PHE 23 far 14 97 15 - 3.8-13.2 HB2 ASN 54 - QD PHE 23 far 5 97 5 - 7.0-12.2 HB3 PHE 43 - QD PHE 23 far 0 98 0 - 8.6-11.4 Violated in 13 structures by 0.96 A. Peak 10823 from aliabs.peaks (3.86, 2.97, 38.91 ppm; 5.66 A): 3 out of 5 assignments used, quality = 0.92: HA LYS 36 + HB3 TYR 27 OK 85 100 85 100 4.6-6.0 11205/4.5=68, ~10970=50...(18) HA MET 68 + HB3 PHE 67 OK 33 33 100 100 4.1-4.4 2.9/6667=78, ~6668=64...(10) HA LEU 66 + HB3 PHE 67 OK 22 23 100 97 5.7-5.9 3.6/6655=78...(6) HA ALA 104 - HB2 PHE 106 far 0 60 0 - 6.1-6.6 HA LYS 36 - HB3 PHE 67 far 0 33 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 10824 from aliabs.peaks (1.59, 2.97, 38.91 ppm; 6.80 A): 2 out of 8 assignments used, quality = 0.76: HG3 LYS 36 + HB3 TYR 27 OK 67 96 70 100 5.7-7.7 9779/4.5=84...(21) HB2 LEU 66 + HB3 PHE 67 OK 28 28 100 99 4.9-5.2 11496/8118=93...(5) HG3 ARG 109 - HB2 PHE 106 far 3 53 5 - 6.8-7.4 HG LEU 108 - HB2 PHE 106 far 0 60 0 - 7.3-7.7 HG3 ARG 144 - HB2 PHE 106 far 0 47 0 - 7.6-17.2 HG2 ARG 145 - HB2 PHE 106 far 0 33 0 - 8.4-23.3 HG2 ARG 144 - HB2 PHE 106 far 0 64 0 - 9.3-16.4 HG3 ARG 145 - HB2 PHE 106 far 0 33 0 - 9.5-22.3 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): 1 out of 4 assignments used, quality = 0.95: QD PHE 43 + HA PHE 43 OK 95 95 100 100 2.0-2.1 3.1=100 H ASP 41 - HA PHE 43 far 0 83 0 - 7.2-7.3 QD PHE 43 - HA PHE 45 far 0 49 0 - 7.7-8.1 H ASP 41 - HA PHE 45 far 0 41 0 - 7.9-8.2 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 = 0.67: QD2 LEU 66 + HA PHE 43 OK 59 73 90 89 5.2-7.9 8394/4.8=44...(6) QD2 LEU 39 + HA PHE 43 OK 21 92 25 91 6.0-6.4 11213/2.8=57...(7) QD2 LEU 66 - HA PHE 45 far 0 35 0 - 10.0-12.9 Violated in 2 structures by 0.01 A. Peak 10828 from aliabs.peaks (1.05, 4.20, 61.03 ppm; 5.35 A): 1 out of 5 assignments used, quality = 0.87: QG2 VAL 53 + HA PHE 43 OK 87 87 100 100 2.0-3.2 10633/3.1=73...(20) QD2 LEU 116 - HA PHE 43 far 0 96 0 - 5.8-6.3 QG2 VAL 53 - HA PHE 45 far 0 43 0 - 7.3-8.1 QD2 LEU 116 - HA PHE 45 far 0 50 0 - 8.7-9.3 HB2 LEU 116 - HA PHE 43 far 0 98 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 10829 from aliabs.peaks (1.29, 4.20, 61.03 ppm; 4.32 A increased from 3.84 A): 1 out of 3 assignments used, quality = 0.76: QB ALA 104 + HA ILE 101 OK 76 76 100 100 4.1-4.2 9199/3.0=81...(23) QG2 THR 102 - HA ILE 101 far 4 43 10 - 4.0-5.5 QG2 THR 99 - HA ILE 101 far 0 41 0 - 6.4-7.1 Violated in 0 structures by 0.00 A. Peak 10830 from aliabs.peaks (1.67, 4.22, 60.96 ppm; 4.09 A): 2 out of 7 assignments used, quality = 1.00: HD3 LYS 48 + HA PHE 45 OK 97 100 100 97 1.9-3.2 3068=53, 3.6/1020=51...(10) HD2 LYS 48 + HA PHE 45 OK 91 99 95 97 2.0-4.5 3.6/1020=51, 1.8/3068=45...(9) HD3 LYS 48 - HA PHE 43 far 0 57 0 - 7.6-9.4 HD2 LYS 48 - HA PHE 43 far 0 55 0 - 7.8-10.2 HG LEU 97 - HA ILE 101 far 0 94 0 - 9.2-9.8 HB3 LEU 26 - HA PHE 43 far 0 32 0 - 9.4-10.1 HG LEU 26 - HA PHE 43 far 0 45 0 - 10.0-10.7 Violated in 0 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 3.5-4.0 4753/2.4=93...(7) 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 2.9-3.1 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 2.7-4.1 1.8/9827=99...(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 4 assignments used, quality = 1.00: HG2 PRO 118 + QE PHE 45 OK 100 100 100 100 1.9-2.0 2.3/9426=95...(15) HG2 GLU 122 + QE PHE 45 OK 98 98 100 100 2.8-5.1 3.0/10247=98...(14) HD2 ARG 49 + QE PHE 45 OK 83 83 100 100 3.1-5.0 1.8/9828=97...(12) HB VAL 53 - QE PHE 45 far 0 65 0 - 8.6-10.5 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 3 assignments used, quality = 1.00: HB2 PRO 118 + QE PHE 45 OK 97 97 100 100 1.9-3.3 4.3/9427=92...(14) HB3 GLU 122 + QE PHE 45 OK 96 96 100 100 3.7-4.5 1.8/9446=100...(15) HB3 PRO 52 - QE PHE 45 far 0 100 0 - 9.9-11.2 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 0 assignments used, quality = 0.00: 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 TYR 112 - HB2 TYR 119 far 0 62 0 - 7.4-8.0 QD PHE 23 - HB3 TYR 27 far 0 33 0 - 7.6-9.0 QD TYR 112 - HB3 PHE 67 far 0 95 0 - 8.8-9.5 QD PHE 23 - HB3 PHE 67 far 0 100 0 - 9.2-10.7 Violated in 20 structures by 1.31 A. Peak 10842 from aliabs.peaks (6.85, 3.02, 38.31 ppm; 6.80 A): 2 out of 2 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 98 4.6-6.4 8415/8445=61...(8) Violated in 0 structures by 0.00 A. Peak 10843 from aliabs.peaks (1.20, 3.02, 38.31 ppm; 6.80 A): 3 out of 9 assignments used, quality = 1.00: QD1 LEU 26 + HB2 PHE 67 OK 100 100 100 100 4.4-5.2 10876/3.7=98, 10564=74...(11) QD1 LEU 26 + HB3 ASP 65 OK 41 41 100 100 5.5-6.7 10902/3.0=100...(15) QD1 LEU 69 + HB3 ASP 65 OK 33 33 100 99 4.0-6.0 9875/4.0=76...(10) QD1 LEU 69 - HB2 PHE 67 far 0 90 0 - 7.8-8.1 HB2 LEU 72 - HB3 ASP 65 far 0 35 0 - 8.5-10.3 QG2 THR 107 - HB3 ASP 65 far 0 30 0 - 9.0-10.9 HG12 ILE 56 - HB2 PHE 67 far 0 98 0 - 9.3-12.2 HG12 ILE 56 - HB3 ASP 65 far 0 39 0 - 9.5-11.9 HG13 ILE 56 - HB3 ASP 65 far 0 41 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 10844 from aliabs.peaks (0.99, 3.02, 38.31 ppm; 4.85 A): 3 out of 8 assignments used, quality = 0.99: QD1 LEU 29 + HB2 PHE 67 OK 97 97 100 99 2.3-3.2 8407/6654=60, ~10536=57...(16) QD1 LEU 29 + HB3 ASP 65 OK 38 38 100 100 1.9-3.9 8065/1.8=95, 8062/3.0=84...(22) HG3 ARG 35 + HB2 PHE 67 OK 30 71 80 54 2.9-5.5 3.9/11622=12...(10) HB2 LEU 39 - HB2 PHE 67 far 5 99 5 - 5.1-5.7 QD1 LEU 116 - HB2 PHE 67 far 0 87 0 - 5.5-6.1 HG3 ARG 35 - HB3 ASP 65 far 0 24 0 - 5.8-8.9 QD1 LEU 116 - HB3 ASP 65 far 0 31 0 - 6.4-6.9 HB2 LEU 39 - HB3 ASP 65 far 0 39 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 10845 from aliabs.peaks (0.55, 1.26, 25.30 ppm; 5.40 A increased from 4.54 A): 2 out of 4 assignments used, quality = 0.98: QG2 ILE 58 + HG3 LYS 61 OK 90 90 100 99 4.3-5.7 8330/3.8=80, 8322/4.9=70...(7) QG2 ILE 58 + HG2 LYS 61 OK 84 85 100 99 4.4-5.5 8330/3.8=80, 8322/4.9=70...(6) QD1 ILE 58 - HG3 LYS 61 far 0 97 0 - 6.3-8.4 QD1 ILE 58 - HG2 LYS 61 far 0 92 0 - 6.5-8.2 Violated in 0 structures by 0.00 A. Peak 10847 from aliabs.peaks (4.13, 1.58, 26.40 ppm; 6.80 A): 3 out of 4 assignments used, quality = 0.95: HA3 GLY 125 + HG3 ARG 124 OK 83 83 100 100 6.4-7.0 3.0/7564=99, ~7562=75...(5) HA LEU 126 + HG3 ARG 124 OK 60 92 65 100 6.8-7.4 4.0/10676=96...(8) HA GLU 120 + HG3 ARG 124 OK 25 57 100 43 4.4-5.2 4299/10676=15...(4) HB THR 110 - HG3 ARG 109 far 2 37 5 - 5.6-7.7 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 3 assignments used, quality = 1.00: * HB THR 18 + QG2 THR 18 OK 100 100 100 100 2.1-2.1 2.1=100 HA ILE 58 - QG2 THR 18 far 0 100 0 - 7.6-14.3 HA PRO 57 - QG2 THR 18 far 0 90 0 - 8.5-15.2 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; 3.27 A increased from 3.08 A): 1 out of 2 assignments used, quality = 0.99: HA THR 18 + QG2 THR 18 OK 99 99 100 100 2.0-3.2 3.2=100 HA PRO 12 - QG2 THR 18 far 0 73 0 - 6.1-11.1 Violated in 0 structures by 0.00 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 2.4-2.9 3.0=100 HA PRO 12 - HB THR 18 far 0 90 0 - 7.2-14.8 HA ILE 56 - HB THR 18 far 0 68 0 - 9.1-18.8 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 4 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 - 6.0-16.8 HG13 ILE 56 - HB THR 18 far 0 95 0 - 7.6-18.5 QD1 LEU 26 - HB THR 18 far 0 97 0 - 8.2-17.7 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 - 8.5-17.5 HG13 ILE 56 - HA THR 18 far 0 78 0 - 9.8-17.2 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 1 assignment used, quality = 1.00: HB THR 18 + HA THR 18 OK 100 100 100 100 2.4-2.9 3.0=100 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 2 assignments used, quality = 0.00: HA3 GLY 15 - QG2 THR 18 poor 14 57 25 - 3.9-10.1 HA2 GLY 15 - QG2 THR 18 lone 0 81 30 1 3.7-10.2 Violated in 14 structures by 1.50 A. Peak 10857 from aliabs.peaks (4.84, 1.18, 21.56 ppm; 5.34 A): 1 out of 2 assignments used, quality = 0.75: HA TRP 17 + QG2 THR 18 OK 75 85 100 89 3.4-5.3 3.6/11271=88, 4.8/4781=2 HA ASN 54 - QG2 THR 18 far 0 76 0 - 8.9-17.3 Violated in 1 structures by 0.00 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 0 assignments used, quality = 0.00: 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 0 65 0 - 6.0-16.2 HB3 GLU 28 - QG2 THR 18 far 0 92 0 - 9.8-20.5 HB2 MET 11 - QG2 THR 18 far 0 68 0 - 9.9-14.7 Violated in 20 structures by 4.45 A. Peak 10864 from aliabs.peaks (2.01, 1.18, 21.56 ppm; 5.52 A): 0 out of 3 assignments used, quality = 0.00: HB VAL 63 - QG2 THR 18 far 5 100 5 - 5.2-13.7 HB ILE 56 - QG2 THR 18 far 4 78 5 - 5.8-14.4 QE MET 11 - QG2 THR 18 far 0 93 0 - 7.6-12.7 Violated in 18 structures by 2.88 A. Peak 10865 from aliabs.peaks (2.12, 1.18, 21.56 ppm; 4.71 A): 0 out of 1 assignment used, quality = 0.00: HB3 GLN 25 - QG2 THR 18 far 0 78 0 - 6.0-15.7 Violated in 20 structures by 6.53 A. Peak 10866 from aliabs.peaks (4.52, 1.25, 25.30 ppm; 5.41 A): 2 out of 6 assignments used, quality = 1.00: HA ASP 13 + HG2 LYS 61 OK 98 98 100 100 2.2-5.6 8005/3.0=91, 8006/3.0=85...(16) HA ASP 13 + HG3 LYS 61 OK 89 94 95 100 3.1-5.8 8005/3.0=91, 8006/3.0=85...(16) HA HIS 14 - HG2 LYS 61 far 5 100 5 - 5.2-9.8 HA HIS 14 - HG3 LYS 61 far 5 97 5 - 5.3-10.2 HA PRO 98 - HG2 LYS 61 far 0 57 0 - 8.7-12.1 HA PRO 98 - HG3 LYS 61 far 0 52 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 10867 from aliabs.peaks (4.37, 0.95, 20.53 ppm; 4.51 A): 2 out of 4 assignments used, quality = 0.97: HA ASP 65 + QG2 VAL 63 OK 96 100 100 96 3.4-3.8 3.0/11453=63...(9) HA ILE 56 + QG2 VAL 63 OK 34 81 45 93 4.6-5.2 4.2/9866=60, 3.0/1804=27...(10) HA ASP 30 - QG2 VAL 63 far 0 71 0 - 9.5-10.5 HA ASN 96 - QG2 VAL 63 far 0 96 0 - 9.8-10.5 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 = 0.94: HB2 TYR 27 + HA LYS 24 OK 94 94 100 100 2.4-3.0 2.6/11340=90...(9) HE2 LYS 36 - HA LYS 24 far 0 75 0 - 9.3-13.2 HE3 LYS 36 - HA LYS 24 far 0 72 0 - 9.9-13.3 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 0 assignments used, quality = 0.00: 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 2.2-3.0 3.0=100 HB2 LYS 36 - HA LYS 24 far 0 75 0 - 7.5-9.2 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 2 assignments used, quality = 0.86: HB2 LYS 24 + HA LYS 24 OK 86 86 100 100 2.3-3.0 3.0=100 HG LEU 39 - HA LYS 24 far 0 70 0 - 9.1-10.0 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 2.0-3.9 11312=98, 11362/3.0=84...(8) HB3 LEU 26 - HA LYS 24 far 0 97 0 - 5.8-6.8 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 2.5-4.1 4.0=98, 3.0/11319=60...(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 2.5-4.2 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): 2 out of 5 assignments used, quality = 0.99: * HA LYS 24 + HB3 LYS 24 OK 99 99 100 100 2.2-3.0 3.0=100 HA GLN 25 + HB3 LYS 24 OK 62 95 95 69 4.2-5.7 ~11373=34, 3.6/11353=24...(5) HA VAL 63 - HB2 GLN 62 far 0 77 0 - 5.7-6.2 HA LEU 26 - HB3 LYS 24 far 0 87 0 - 7.7-8.4 HA GLN 25 - HB2 GLN 62 far 0 94 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 10877 from aliabs.peaks (4.04, 1.81, 32.61 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.99: * HA LYS 24 + HB2 LYS 24 OK 99 99 100 100 2.3-3.0 3.0=100 HA GLN 25 - HB2 LYS 24 far 5 95 5 - 4.6-5.8 HA LEU 26 - HB2 LYS 24 far 0 87 0 - 8.1-8.6 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 4.0-4.5 5.1=100 HE2 LYS 93 + HB3 LYS 93 OK 53 53 100 100 3.9-4.4 5.1=100 HE3 LYS 61 - HB2 GLN 62 lone 1 73 50 4 3.7-9.0 1228/8323=1 HE2 LYS 61 - HB2 GLN 62 lone 1 82 40 3 4.0-8.8 1228/8323=1 HB3 HIS 14 - HB2 GLN 62 lone 1 93 50 2 4.0-12.0 HB3 HIS 14 - HB3 LYS 24 far 0 93 0 - 8.7-18.7 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 3 assignments used, quality = 0.00: HE3 LYS 61 - HB2 MET 11 poor 14 71 20 - 3.8-8.4 HE2 LYS 61 - HB2 MET 11 poor 12 73 30 56 3.7-8.2 9764/43=47, 8447/3.0=9, ~8447=8 HB3 HIS 14 - HB2 MET 11 far 0 72 0 - 7.7-9.5 Violated in 13 structures by 0.49 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 4 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 far 0 40 0 - 4.5-6.4 HB2 GLN 62 - HB2 MET 11 far 0 73 0 - 8.0-13.0 HB2 LYS 36 - HB2 LYS 24 far 0 81 0 - 9.2-11.2 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 2.0-2.5 3.7=100 HB3 LEU 26 - HB2 LYS 24 far 0 89 0 - 8.2-8.9 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 2 assignments used, quality = 0.92: HG3 LYS 24 + HB2 LYS 24 OK 92 92 100 100 2.7-3.0 3.0=100 HG3 LYS 61 - HB2 MET 11 far 2 37 5 - 3.6-9.5 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 6 assignments used, quality = 0.73: HB2 LYS 24 + HB3 LYS 24 OK 73 73 100 100 1.8-1.8 1.8=100 HB3 MET 59 - HB2 GLN 62 far 0 93 0 - 5.8-8.0 HG LEU 72 - HB3 LYS 93 far 0 59 0 - 6.0-6.7 HB2 MET 11 - HB2 GLN 62 far 0 70 0 - 8.0-13.0 HB3 LEU 72 - HB3 LYS 93 far 0 49 0 - 8.1-8.7 HB3 ARG 35 - HB3 LYS 24 far 0 73 0 - 8.3-13.2 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 8 assignments used, quality = 1.00: HD2 LYS 24 + HB3 LYS 24 OK 100 100 100 100 3.0-3.6 3.7=100 HB2 LEU 97 - HB2 GLN 62 far 0 73 0 - 5.5-7.8 HB2 LEU 97 - HB3 LYS 93 far 0 39 0 - 7.6-8.1 HB3 LEU 64 - HB2 GLN 62 far 0 100 0 - 7.9-9.1 HB3 LEU 26 - HB3 LYS 24 far 0 89 0 - 8.0-8.7 HB2 LEU 87 - HB3 LYS 93 far 0 59 0 - 8.8-10.4 HB2 PRO 57 - HB2 GLN 62 far 0 62 0 - 9.7-10.8 HG LEU 108 - HB3 LYS 93 far 0 42 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 10887 from aliabs.peaks (1.42, 1.90, 32.61 ppm; 6.80 A): 2 out of 4 assignments used, quality = 0.93: HG2 LYS 24 + HB3 LYS 24 OK 83 83 100 100 2.2-3.0 3.0=100 HG3 LYS 93 + HB3 LYS 93 OK 58 58 100 100 2.6-2.9 2.9=100 HG12 ILE 91 - HB3 LYS 93 far 5 52 10 - 7.0-7.3 HB2 ARG 35 - HB3 LYS 24 far 0 85 0 - 9.6-12.7 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 4 assignments used, quality = 1.00: HG3 LYS 24 + HB3 LYS 24 OK 100 100 100 100 2.2-2.9 3.0=100 QB ALA 104 - HB3 LYS 93 far 0 59 0 - 7.6-7.8 HG LEU 87 - HB3 LYS 93 far 0 59 0 - 8.5-11.5 QB ALA 104 - HB2 GLN 62 far 0 98 0 - 8.5-10.5 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 = 0.95: * HA LYS 24 + HG3 LYS 24 OK 92 97 95 99 2.5-4.2 4.0=84, 10890/1.8=77...(7) HA GLN 25 + HG3 LYS 24 OK 39 100 70 56 3.3-4.8 2.9/11373=21, ~11360=17...(5) HA LEU 26 - HG3 LYS 24 far 0 100 0 - 7.0-8.7 Violated in 1 structures by 0.01 A. Peak 10890 from aliabs.peaks (4.06, 1.44, 24.16 ppm; 3.71 A): 1 out of 3 assignments used, quality = 0.91: * HA LYS 24 + HG2 LYS 24 OK 91 97 95 99 2.5-4.1 11310=83, 10908/3.0=54...(9) HA GLN 25 - HG2 LYS 24 far 5 100 5 - 3.3-5.5 HA LEU 26 - HG2 LYS 24 far 0 100 0 - 6.9-9.0 Violated in 3 structures by 0.03 A. Peak 10891 from aliabs.peaks (2.92, 1.30, 24.16 ppm; 3.51 A): 0 out of 1 assignment used, quality = 0.00: HB3 HIS 14 - HG3 LYS 24 far 0 100 0 - 9.9-19.6 Violated in 20 structures by 10.76 A. Peak 10892 from aliabs.peaks (2.92, 1.44, 24.16 ppm; 3.52 A): 0 out of 0 assignments used, quality = 0.00: 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 2.2-3.6 8054=96, 10862/1.8=84...(9) Violated in 0 structures by 0.00 A. Peak 10894 from aliabs.peaks (2.44, 1.30, 24.16 ppm; 5.27 A): 1 out of 1 assignment used, quality = 0.92: HG3 GLU 28 + HG3 LYS 24 OK 92 92 100 100 2.1-4.3 10862=87, 8054/1.8=83...(9) Violated in 0 structures by 0.00 A. Peak 10895 from aliabs.peaks (2.21, 1.30, 24.16 ppm; 4.48 A): 2 out of 3 assignments used, quality = 0.88: HB2 GLU 28 + HG3 LYS 24 OK 74 78 95 99 2.8-5.4 3.0/11372=62, ~8054=44...(11) HG2 GLU 28 + HG3 LYS 24 OK 54 90 60 100 3.8-5.9 1.8/11372=76, ~8054=57...(8) HB2 GLN 25 - HG3 LYS 24 far 3 60 5 - 4.8-7.0 Violated in 1 structures by 0.01 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 2.2-2.9 3.0=100 HB2 LYS 36 - HG3 LYS 24 far 0 81 0 - 8.2-11.2 HG3 PRO 12 - HG3 LYS 24 far 0 65 0 - 9.2-19.4 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 2.7-3.0 3.0=100 HB3 ARG 35 - HG3 LYS 24 far 0 73 0 - 8.5-12.3 Violated in 0 structures by 0.00 A. Peak 10898 from aliabs.peaks (1.62, 1.30, 24.16 ppm; 3.13 A increased from 2.95 A): 1 out of 2 assignments used, quality = 0.99: HD2 LYS 24 + HG3 LYS 24 OK 99 99 100 100 2.7-3.0 3.0=100 HB3 LEU 26 - HG3 LYS 24 far 0 71 0 - 7.6-9.5 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 = 0.76: HB2 TYR 27 + HG2 LYS 24 OK 76 81 100 95 2.1-5.0 11314/11310=65...(8) HE2 LYS 36 - HG2 LYS 24 far 0 92 0 - 9.4-13.8 HE3 LYS 36 - HG2 LYS 24 far 0 90 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 10902 from aliabs.peaks (2.21, 1.44, 24.16 ppm; 4.50 A): 2 out of 3 assignments used, quality = 0.93: HB2 GLU 28 + HG2 LYS 24 OK 74 78 95 99 3.1-4.8 3.0/8054=61...(11) HG2 GLU 28 + HG2 LYS 24 OK 72 90 80 100 3.9-5.3 1.8/8054=74, ~11372=57...(11) HB2 GLN 25 - HG2 LYS 24 far 0 60 0 - 5.2-6.9 Violated in 0 structures by 0.00 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 2.2-3.0 3.0=100 HB2 LYS 36 - HG2 LYS 24 far 0 87 0 - 7.4-10.1 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 1 assignment used, quality = 0.99: HB2 LYS 24 + HG2 LYS 24 OK 99 99 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 10905 from aliabs.peaks (1.63, 1.44, 24.16 ppm; 2.98 A increased from 2.80 A): 1 out of 2 assignments used, quality = 1.00: HD2 LYS 24 + HG2 LYS 24 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 LEU 26 - HG2 LYS 24 far 0 89 0 - 6.8-9.5 Violated in 0 structures by 0.00 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; 3.88 A increased from 3.45 A): 1 out of 3 assignments used, quality = 0.97: * HA LYS 24 + HD2 LYS 24 OK 97 97 100 100 2.0-3.9 11319=87, 3.0/11362=74...(8) HA GLN 25 - HD2 LYS 24 far 10 100 10 - 2.8-6.9 HA LEU 26 - HD2 LYS 24 far 0 100 0 - 7.1-9.9 Violated in 2 structures by 0.01 A. Peak 10909 from aliabs.peaks (2.93, 1.63, 29.04 ppm; 2.64 A): 0 out of 0 assignments used, quality = 0.00: Peak 10910 from aliabs.peaks (1.90, 1.63, 29.04 ppm; 3.53 A increased from 2.97 A): 1 out of 2 assignments used, quality = 0.98: HB3 LYS 24 + HD2 LYS 24 OK 98 100 100 99 3.0-3.6 3.7=88, 3.0/10908=49...(11) HB2 LYS 36 - HD2 LYS 24 far 0 63 0 - 7.2-11.4 Violated in 3 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: HG LEU 26 - HD2 LYS 24 far 0 92 0 - 7.6-10.5 HD2 LYS 36 - HD2 LYS 24 far 0 65 0 - 9.3-13.8 Violated in 20 structures by 5.20 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; 3.08 A increased from 2.74 A): 1 out of 3 assignments used, quality = 0.65: HG2 LYS 24 + HD2 LYS 24 OK 65 65 100 100 2.6-3.0 3.0=100 HG2 LYS 36 - HD2 LYS 24 far 0 92 0 - 9.1-13.7 HB2 ARG 35 - HD2 LYS 24 far 0 96 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 10914 from aliabs.peaks (1.30, 1.63, 29.04 ppm; 3.14 A increased from 2.79 A): 1 out of 1 assignment used, quality = 1.00: HG3 LYS 24 + HD2 LYS 24 OK 100 100 100 100 2.7-3.0 3.0=100 Violated in 0 structures by 0.00 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 2.7-3.6 10148=70, 10147/1.8=69...(15) HB THR 107 - HB2 PHE 106 far 0 38 0 - 5.9-6.3 HA LEU 69 - HB3 PHE 67 far 0 32 0 - 7.3-7.5 HA GLU 37 - HB3 TYR 27 far 0 73 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 10916 from aliabs.peaks (1.22, 0.65, 25.42 ppm; 3.66 A increased from 3.45 A): 1 out of 7 assignments used, quality = 0.93: QG2 THR 107 + QD2 LEU 64 OK 93 100 100 93 3.2-3.7 9254/8372=36...(13) QD1 LEU 26 - QD2 LEU 64 far 0 87 0 - 5.4-6.1 HB3 LEU 108 - QD2 LEU 64 far 0 76 0 - 5.4-5.9 HG12 ILE 56 - QD2 LEU 64 far 0 63 0 - 6.1-8.0 HG13 ILE 56 - QD2 LEU 64 far 0 92 0 - 6.2-7.8 HG12 ILE 58 - QD2 LEU 64 far 0 71 0 - 7.1-7.5 HG12 ILE 101 - QD2 LEU 64 far 0 90 0 - 7.8-8.7 Violated in 1 structures by 0.00 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 2.8-3.3 11015/2.1=85...(18) QD1 ILE 56 + QD1 LEU 26 OK 57 58 100 99 1.8-2.2 10595/2.1=76...(21) QD2 LEU 64 - QD1 LEU 26 far 0 56 0 - 5.4-6.1 HB3 LEU 116 - QD1 LEU 69 far 0 71 0 - 7.0-7.4 QD2 LEU 79 - QD1 LEU 69 far 0 97 0 - 7.1-7.3 QD1 ILE 56 - QD1 LEU 69 far 0 100 0 - 7.8-8.7 HB3 LEU 116 - QD1 LEU 26 far 0 34 0 - 8.4-8.9 QD1 LEU 126 - QD1 LEU 69 far 0 100 0 - 8.6-9.1 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 4.5-4.8 8478/3.2=93...(12) QD2 LEU 79 - HB3 LEU 69 far 0 100 0 - 7.1-7.5 QD1 ILE 56 - HB3 LEU 69 far 0 95 0 - 8.4-9.9 QD1 LEU 126 - HB3 LEU 69 far 0 96 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 10919 from aliabs.peaks (0.64, 4.01, 58.18 ppm; 6.03 A): 1 out of 7 assignments used, quality = 0.92: QD2 LEU 64 + HA LEU 69 OK 92 92 100 100 5.6-5.9 8478/3.9=97...(9) QD2 LEU 79 - HA LYS 114 far 3 68 5 - 6.3-6.7 QD1 LEU 126 - HA GLU 122 far 0 95 0 - 7.7-8.5 QD2 LEU 64 - HA LYS 114 far 0 57 0 - 7.9-8.4 QD2 LEU 79 - HA LEU 69 far 0 100 0 - 8.5-8.9 QD1 LEU 126 - HA LEU 69 far 0 98 0 - 8.8-9.5 QD1 ILE 56 - HA LEU 69 far 0 97 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 10920 from aliabs.peaks (2.70, 0.55, 22.76 ppm; 5.05 A increased from 4.49 A): 3 out of 6 assignments used, quality = 0.99: HB3 TYR 115 + QD1 LEU 42 OK 94 95 100 100 3.7-5.1 9377/8143=79...(14) HB3 MET 46 + QD1 LEU 42 OK 80 81 100 100 3.4-5.1 3.0/8151=82...(9) HB3 TYR 70 + QD1 LEU 42 OK 53 71 100 75 4.7-5.2 ~8152=37, ~8152=25...(8) HB3 GLU 120 - QD1 LEU 42 far 0 78 0 - 5.5-6.8 HB2 PHE 43 - QD1 LEU 42 far 0 89 0 - 5.7-6.4 HB3 CYS 121 - QD1 LEU 42 far 0 99 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 10922 from aliabs.peaks (0.95, 4.39, 53.18 ppm; 5.76 A increased from 5.42 A): 2 out of 10 assignments used, quality = 0.87: QD2 LEU 29 + HA ASP 30 OK 68 68 100 100 5.5-5.8 6134/3.0=59, ~6131=59...(14) QD1 LEU 29 + HA ASP 30 OK 60 60 100 100 6.0-6.0 ~6134=63, ~6131=60...(13) HG3 ARG 35 - HA ASP 30 poor 11 93 25 48 5.7-8.3 6135/3.0=30, ~593=11...(4) QD2 LEU 29 - HA ASN 96 far 0 33 0 - 7.5-8.6 QG2 ILE 91 - HA ASN 96 far 0 58 0 - 8.5-8.8 QD1 LEU 29 - HA ASN 96 far 0 28 0 - 9.1-10.0 QG1 VAL 63 - HA ASN 96 far 0 45 0 - 9.2-10.1 QG1 VAL 63 - HA ASP 30 far 0 87 0 - 9.4-10.5 QG2 VAL 63 - HA ASP 30 far 0 100 0 - 9.5-10.5 QG2 VAL 63 - HA ASN 96 far 0 57 0 - 9.8-10.5 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 4.6-4.7 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 2.9-3.1 3.8=100 Violated in 0 structures by 0.00 A. Peak 10928 from aliabs.peaks (2.73, 4.10, 62.20 ppm; 4.91 A increased from 4.62 A): 2 out of 3 assignments used, quality = 0.71: HB3 PHE 43 + HA PRO 52 OK 48 92 100 53 4.5-4.9 8244/3.6=42...(5) HB3 MET 46 + HA PRO 52 OK 44 99 55 81 3.3-5.9 1085/10456=37...(6) HB2 ASN 54 - HA PRO 52 far 0 93 0 - 6.3-8.5 Violated in 0 structures by 0.00 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): 2 out of 4 assignments used, quality = 1.00: HA ALA 60 + HB3 LYS 61 OK 100 100 100 100 3.9-5.4 1644/3.8=98, 8323/1.8=96...(12) HA3 GLY 143 + HB3 GLU 142 OK 61 61 100 100 3.9-5.5 9754/3.0=93, 3.0/7867=91...(9) HD3 PRO 129 - HB2 GLU 131 far 0 94 0 - 7.6-7.7 HA LYS 86 - HB3 GLU 142 far 0 60 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 10931 from aliabs.peaks (4.56, 2.26, 33.54 ppm; 5.09 A): 3 out of 7 assignments used, quality = 0.71: HA LEU 97 + HG2 GLN 62 OK 41 100 85 48 4.0-6.1 9172/10131=29...(3) HA LEU 97 + HG3 GLN 62 OK 39 100 80 49 4.5-5.7 9172/10131=24...(3) HA MET 59 + HG2 GLN 62 OK 21 99 30 70 5.2-7.5 10411/9852=22...(10) HA MET 59 - HG3 GLN 62 far 10 99 10 - 5.1-6.5 HA PRO 98 - HG2 GLN 62 far 0 96 0 - 7.5-10.3 HA TYR 115 - HB3 MET 113 far 0 32 0 - 8.2-8.5 HA PRO 98 - HG3 GLN 62 far 0 96 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 10932 from aliabs.peaks (2.76, 0.93, 21.61 ppm; 4.92 A): 1 out of 11 assignments used, quality = 0.50: HB3 PHE 43 + QG1 VAL 53 OK 50 50 100 100 3.7-4.5 ~10633=61, 4.5/11220=57...(14) HB2 ASN 54 - QG1 VAL 53 far 7 49 15 - 5.1-5.6 HB3 ASP 16 - QG1 VAL 63 far 5 92 5 - 5.0-12.4 HE2 LYS 114 - QG1 VAL 53 far 0 57 0 - 6.6-7.9 HB2 ASN 96 - QG1 VAL 63 far 0 93 0 - 7.8-8.7 HB3 ASP 16 - QG1 VAL 53 far 0 48 0 - 8.1-16.1 HB3 TYR 119 - QG1 VAL 53 far 0 37 0 - 8.7-9.4 HB3 ASP 40 - QG1 VAL 53 far 0 57 0 - 8.8-10.0 HG3 GLN 111 - QG1 VAL 53 far 0 32 0 - 9.0-10.3 HB2 ASP 41 - QG1 VAL 53 far 0 49 0 - 9.5-11.2 HB2 PHE 38 - QG1 VAL 53 far 0 55 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 10933 from aliabs.peaks (2.87, 0.93, 21.61 ppm; 5.01 A increased from 4.72 A): 1 out of 1 assignment used, quality = 0.22: HB3 ASN 54 + QG1 VAL 53 OK 22 37 100 59 4.7-5.0 4.5/10618=56, ~8243=8 Violated in 3 structures by 0.00 A. Peak 10934 from aliabs.peaks (3.02, 0.93, 21.61 ppm; 6.77 A): 1 out of 4 assignments used, quality = 0.77: HB3 ASP 65 + QG1 VAL 63 OK 77 78 100 99 6.2-6.8 ~11306=73, 4.0/11454=67...(7) HB2 PHE 67 - QG1 VAL 53 far 0 56 0 - 8.2-9.3 HB2 PHE 67 - QG1 VAL 63 far 0 99 0 - 8.9-9.6 HB3 ASP 65 - QG1 VAL 53 far 0 38 0 - 9.4-10.8 Violated in 3 structures by 0.01 A. Peak 10935 from aliabs.peaks (3.11, 0.93, 21.61 ppm; 5.90 A): 0 out of 1 assignment used, quality = 0.00: HB3 ASN 96 - QG1 VAL 63 far 0 100 0 - 6.7-7.6 Violated in 20 structures by 1.29 A. Peak 10936 from aliabs.peaks (3.35, 0.93, 21.61 ppm; 5.51 A): 2 out of 4 assignments used, quality = 0.63: HD2 PRO 57 + QG1 VAL 53 OK 45 48 100 93 4.4-5.3 3.8/9876=79...(5) HD3 PRO 57 + QG1 VAL 53 OK 34 38 100 88 4.3-5.5 3.8/9876=79...(5) HD2 PRO 57 - QG1 VAL 63 far 0 92 0 - 6.6-7.0 HD3 PRO 57 - QG1 VAL 63 far 0 78 0 - 7.9-8.3 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 0 100 0 - 5.3-7.1 HG3 GLU 28 - QG1 VAL 63 far 0 78 0 - 6.8-8.6 HB2 ASP 13 - QG1 VAL 63 far 0 68 0 - 7.8-11.2 HB2 ASP 65 - QG1 VAL 53 far 0 58 0 - 10.0-10.9 Violated in 20 structures by 1.26 A. Peak 10938 from aliabs.peaks (4.25, 3.52, 44.28 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.59: HA3 GLY 78 + HA2 GLY 77 OK 59 68 100 87 4.4-4.8 ~6834=52, ~6836=51...(5) Violated in 0 structures by 0.00 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 - 8.6-10.6 Violated in 20 structures by 4.10 A. Peak 10940 from aliabs.peaks (7.07, 0.70, 22.14 ppm; 5.67 A increased from 4.78 A): 1 out of 3 assignments used, quality = 0.97: QE PHE 67 + QD2 LEU 39 OK 97 97 100 99 5.0-5.5 4.4/8118=71, 5.6/8128=58...(10) QD TYR 70 - QD2 LEU 39 far 14 93 15 - 4.5-6.6 QD TYR 70 - QD2 LEU 87 far 0 63 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 10941 from aliabs.peaks (6.86, 0.70, 22.14 ppm; 6.39 A): 2 out of 3 assignments used, quality = 0.84: QD PHE 67 + QD2 LEU 39 OK 76 76 100 100 3.1-3.6 2.6/8118=99, 4.3/6652=93...(18) HZ2 TRP 88 + QD2 LEU 87 OK 34 48 90 79 6.0-9.3 8828/10055=56...(5) HZ PHE 23 - QD2 LEU 39 far 0 97 0 - 8.2-10.5 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 = 0.98: HG2 MET 68 + HA LEU 95 OK 98 100 100 98 3.8-4.6 8428/3152=78...(11) HG3 GLN 133 - HA ALA 135 far 0 71 0 - 7.4-8.5 HB ILE 91 - HA LEU 95 far 0 71 0 - 8.2-8.8 HG3 GLU 131 - HA ALA 135 far 0 45 0 - 8.3-8.6 HG2 GLN 133 - HA ALA 135 far 0 72 0 - 8.9-9.1 Violated in 0 structures by 0.00 A. Peak 10943 from aliabs.peaks (7.51, 0.80, 22.65 ppm; 5.55 A): 3 out of 6 assignments used, quality = 1.00: H TYR 70 + QD2 LEU 95 OK 98 98 100 100 4.7-5.1 6703/8466=94...(13) H TYR 70 + QG2 THR 74 OK 85 87 100 97 5.2-5.4 2.9/8480=90, 4.4/9933=31...(6) H TYR 70 + QD2 LEU 72 OK 74 75 100 99 5.6-5.8 8522/8516=76...(6) HD1 TRP 88 - QD1 LEU 79 far 0 76 0 - 6.1-6.3 H TYR 70 - QD1 LEU 79 far 0 100 0 - 7.1-7.7 HD1 TRP 88 - QD2 LEU 95 far 0 72 0 - 10.0-10.5 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 4.7-4.9 6884/2398=86...(10) H LEU 66 + QD2 LEU 95 OK 98 98 100 100 5.2-5.6 4.4/9931=74, 4.6/8730=71...(8) H LEU 97 + QD2 LEU 95 OK 74 74 100 100 4.9-5.0 7135/7128=69, 11419=68...(10) H VAL 82 - QG2 THR 74 far 0 87 0 - 7.0-7.2 H LEU 97 - QD2 LEU 72 far 0 52 0 - 7.3-7.8 H LEU 66 - QD2 LEU 72 far 0 75 0 - 8.5-8.6 H VAL 82 - QD2 LEU 72 far 0 75 0 - 10.0-10.3 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 4.4-4.7 3.2/10128=99...(34) HA ILE 83 - HB2 LEU 79 far 0 53 0 - 8.2-8.3 HA2 GLY 94 - HB2 LEU 97 far 0 100 0 - 9.3-9.7 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 3.0-3.5 9116/3226=94...(37) HA2 GLY 94 - HB3 LEU 97 far 0 97 0 - 7.8-8.3 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 4 assignments used, quality = 1.00: HB THR 92 + HG LEU 97 OK 100 100 100 100 3.1-3.6 9113/2.1=99, ~9130=85...(37) HA LEU 95 + HG LEU 97 OK 76 76 100 100 4.7-5.2 3.0/10140=69...(17) HA LYS 93 + HG LEU 97 OK 59 60 100 98 4.7-5.2 ~10103=44, ~9034=43...(11) HB THR 99 - HG LEU 97 far 0 90 0 - 6.0-8.6 Violated in 0 structures by 0.00 A. Peak 10948 from aliabs.peaks (4.26, 0.85, 22.49 ppm; 4.42 A increased from 4.16 A): 2 out of 7 assignments used, quality = 1.00: HB THR 92 + QD2 LEU 97 OK 99 99 100 100 4.3-4.6 9113/2.1=89, ~9130=67...(35) HA LEU 95 + QD2 LEU 97 OK 84 89 95 100 4.1-4.9 3.0/10137=63...(21) HA LEU 95 - QD1 LEU 64 far 0 54 0 - 5.0-5.7 HB THR 92 - QD1 LEU 64 far 0 65 0 - 6.0-6.8 HB THR 99 - QD2 LEU 97 far 0 97 0 - 6.4-8.3 HB THR 99 - QD1 LEU 64 far 0 63 0 - 9.0-11.1 HB THR 102 - QD2 LEU 97 far 0 71 0 - 9.9-11.1 Violated in 0 structures by 0.00 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 2.9-4.2 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 0 64 0 - 4.4-4.8 QD1 ILE 58 - QD2 LEU 39 far 0 70 0 - 8.2-9.0 Violated in 20 structures by 1.12 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): 3 out of 7 assignments used, quality = 1.00: HB2 MET 68 + HB2 ASP 65 OK 99 99 100 100 3.5-5.1 1.8/11481=99, 11529=98...(11) HB2 LEU 95 + HB2 ASP 65 OK 95 95 100 100 1.9-2.5 3.1/8382=99, ~8730=88...(15) HB3 LEU 95 + HB2 ASP 65 OK 73 73 100 100 3.6-4.1 3.1/8382=99, ~8730=88...(11) HG LEU 97 - HB2 ASP 65 lone 3 100 100 3 5.4-6.2 HB VAL 71 - HB2 ASP 65 far 0 95 0 - 7.1-8.8 HG LEU 26 - HB2 ASP 65 far 0 97 0 - 7.3-8.6 HB2 PRO 57 - HB2 ASP 65 far 0 81 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 10954 from aliabs.peaks (1.69, 3.04, 38.87 ppm; 6.80 A): 5 out of 11 assignments used, quality = 1.00: HB3 LEU 95 + HB3 ASP 65 OK 92 92 100 100 3.6-5.6 3.1/8384=98, ~8382=87...(8) HB2 MET 68 + HB3 ASP 65 OK 90 90 100 100 3.7-4.8 1.8/11480=100, ~11481=95...(12) HB2 LEU 95 + HB3 ASP 65 OK 78 78 100 100 1.9-3.9 3.1/8384=98, ~8382=87...(11) HG LEU 26 + HB3 ASP 65 OK 60 100 60 100 6.6-8.3 ~10901=88, ~10553=86...(17) HG LEU 26 + HB2 TYR 27 OK 53 61 100 87 6.4-7.0 8113/8115=35, 259/3.9=33...(8) HB VAL 71 - HB2 PHE 67 poor 16 27 60 - 6.9-7.2 HG LEU 97 - HB3 ASP 65 lone 1 100 30 3 5.4-7.7 HB2 MET 68 - HB2 PHE 67 far 0 33 0 - 7.1-7.2 HG LEU 26 - HB2 PHE 67 far 0 41 0 - 7.2-7.8 HB VAL 71 - HB3 ASP 65 far 0 78 0 - 7.4-7.8 HB2 LEU 95 - HB2 PHE 67 far 0 27 0 - 8.3-8.7 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 1.9-2.0 8364=96, 8284/1586=52...(16) HB THR 107 - HA ILE 58 far 0 93 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 10956 from aliabs.peaks (1.71, 4.02, 62.82 ppm; 4.90 A increased from 4.62 A): 1 out of 9 assignments used, quality = 0.76: HB ILE 58 + HA VAL 63 OK 76 76 100 100 4.5-4.8 2.1/8281=91, 3.2/8284=89...(29) HG LEU 26 - HA VAL 63 far 0 85 0 - 6.1-7.0 HB3 ARG 109 - HB2 SER 103 far 0 59 0 - 7.6-8.9 HG3 ARG 89 - HB3 SER 100 far 0 78 0 - 8.0-12.0 HB3 ARG 144 - HB2 SER 103 far 0 47 0 - 8.1-19.5 HB3 LEU 95 - HA VAL 63 far 0 99 0 - 8.1-8.8 HD2 LYS 93 - HB3 SER 100 far 0 92 0 - 8.3-11.1 HG LEU 97 - HA VAL 63 far 0 71 0 - 8.4-9.5 HG LEU 97 - HB3 SER 100 far 0 59 0 - 9.7-12.3 Violated in 0 structures by 0.00 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): 3 out of 5 assignments used, quality = 1.00: QD1 ILE 56 + HG LEU 26 OK 97 97 100 100 1.9-2.5 10595/2.1=96...(24) QD2 LEU 64 + HG LEU 97 OK 70 88 100 79 6.1-6.7 ~1822=25, ~3228=19...(10) QD2 LEU 66 + HG LEU 26 OK 60 60 100 100 3.9-5.1 ~11466=96, ~11467=95...(15) QD2 LEU 64 - HG LEU 26 far 0 100 0 - 7.1-7.9 QD2 LEU 66 - HG LEU 97 far 0 48 0 - 8.0-10.8 Violated in 0 structures by 0.00 A. Peak 10961 from aliabs.peaks (1.56, 1.08, 26.57 ppm; 3.88 A): 1 out of 4 assignments used, quality = 0.86: HB2 LEU 66 + QD2 LEU 26 OK 86 87 100 99 3.1-3.7 2.9/11466=60...(19) HB2 LEU 29 - QD2 LEU 26 far 0 60 0 - 4.6-5.0 HG2 ARG 55 - QD2 LEU 26 far 0 100 0 - 8.7-10.7 HG3 ARG 55 - QD2 LEU 26 far 0 99 0 - 8.8-11.0 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 3 assignments used, quality = 0.99: HZ PHE 43 + QD2 LEU 26 OK 99 100 100 99 4.1-4.6 8260/10595=79...(10) QE TYR 27 - QD2 LEU 26 far 0 65 0 - 5.9-7.2 HZ3 TRP 17 - QD2 LEU 26 far 0 92 0 - 9.2-17.5 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 9 assignments used, quality = 0.00: HB2 LEU 108 - HA LEU 69 far 0 76 0 - 5.7-6.1 QD1 LEU 97 - HA LEU 69 far 0 97 0 - 5.8-6.1 HB2 LEU 64 - HA LEU 69 far 0 95 0 - 7.1-8.3 QD2 LEU 29 - HA LEU 69 far 0 87 0 - 7.6-8.1 QG2 ILE 56 - HA LEU 69 far 0 90 0 - 8.9-9.8 QD1 ILE 101 - HA LEU 69 far 0 96 0 - 9.3-9.6 QG2 ILE 56 - HA LYS 114 far 0 55 0 - 9.5-10.5 QG2 ILE 136 - HA LYS 114 far 0 61 0 - 9.5-10.3 QG2 VAL 80 - HA GLU 122 far 0 98 0 - 9.7-10.5 Violated in 20 structures by 1.34 A. Peak 10964 from aliabs.peaks (1.00, 1.54, 18.21 ppm; 3.99 A increased from 3.36 A): 1 out of 1 assignment used, quality = 0.99: HG12 ILE 136 + QB ALA 135 OK 99 99 100 100 3.6-3.9 2.1/9689=83...(13) Violated in 0 structures by 0.00 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 2.2-3.0 11064/2.1=90...(25) 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 2.2-2.5 6159/6166=77...(19) HG3 PRO 33 + HG2 LYS 34 OK 99 99 100 100 4.0-4.3 ~10968=60, 10997=49...(18) HA ARG 35 - HG2 LYS 34 far 0 68 0 - 6.2-6.3 HB3 LYS 36 - HG2 LYS 34 far 0 100 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 10968 from aliabs.peaks (2.07, 1.63, 25.32 ppm; 4.39 A): 1 out of 7 assignments used, quality = 0.65: HG2 PRO 33 + HG3 LYS 34 OK 65 65 100 100 3.2-4.0 6160/6167=68, 10996=37...(21) HG3 PRO 33 - HG3 LYS 34 far 0 90 0 - 4.9-5.5 HA ARG 35 - HG3 LYS 34 far 0 100 0 - 5.9-6.1 HD2 ARG 49 - HG3 LYS 48 far 0 75 0 - 6.5-9.4 HB2 PRO 52 - HG3 LYS 48 far 0 64 0 - 6.9-9.4 HG2 GLU 122 - HG3 LYS 48 far 0 58 0 - 9.6-12.7 HB3 LYS 36 - HG3 LYS 34 far 0 60 0 - 10.0-10.4 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 4.0-5.8 10813/2.8=97, ~10795=92...(11) HB3 TYR 70 - HA ARG 35 far 0 63 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 10970 from aliabs.peaks (3.80, 1.87, 32.12 ppm; 4.82 A increased from 4.28 A): 1 out of 5 assignments used, quality = 0.92: HA TYR 27 + HB2 LYS 36 OK 92 96 100 96 3.8-4.8 10971/1.8=66...(10) HA GLN 47 - HB3 LYS 48 far 0 93 0 - 5.6-6.0 HA GLN 47 - HB2 LYS 48 far 0 88 0 - 6.5-6.6 HA3 GLY 50 - HB3 LYS 48 far 0 64 0 - 6.7-8.1 HA3 GLY 50 - HB2 LYS 48 far 0 60 0 - 6.7-7.3 Violated in 0 structures by 0.00 A. Peak 10971 from aliabs.peaks (3.79, 2.10, 32.12 ppm; 5.34 A increased from 5.03 A): 1 out of 2 assignments used, quality = 0.99: HA TYR 27 + HB3 LYS 36 OK 99 99 100 100 4.6-5.3 10970/1.8=91, 3.7/682=42...(22) HA2 GLY 125 - HB2 PRO 129 far 0 54 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 10972 from aliabs.peaks (1.19, 2.26, 36.00 ppm; 5.64 A increased from 5.01 A): 1 out of 10 assignments used, quality = 0.73: HG2 LYS 76 + HG3 GLU 90 OK 73 83 100 88 4.0-5.5 9944/9807=34...(7) HG2 LYS 76 - HG2 GLU 90 poor 11 54 20 - 4.7-6.7 HB2 LEU 72 - HG3 GLU 90 far 5 100 5 - 4.5-7.1 HB2 LEU 72 - HG2 GLU 90 far 4 73 5 - 3.7-7.3 QD1 LEU 69 - HG2 GLU 90 far 0 71 0 - 6.6-9.6 QG2 THR 92 - HG2 GLU 90 far 0 39 0 - 6.7-8.6 QG2 THR 92 - HG3 GLU 90 far 0 63 0 - 7.1-8.4 QD1 LEU 69 - HG3 GLU 90 far 0 99 0 - 7.2-9.4 HB3 LEU 108 - HG3 GLU 90 far 0 99 0 - 9.6-11.6 HB3 LEU 108 - HG2 GLU 90 far 0 71 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 10973 from aliabs.peaks (1.61, 2.26, 36.00 ppm; 3.99 A increased from 3.75 A): 1 out of 5 assignments used, quality = 0.98: HB2 LEU 87 + HG3 GLU 90 OK 98 99 100 98 3.7-4.0 2803/8899=40...(24) HB2 LEU 87 - HG2 GLU 90 far 7 71 10 - 2.8-5.6 HG2 ARG 141 - HG3 GLU 142 far 4 43 10 - 3.7-7.2 HG2 ARG 144 - HG3 GLU 142 far 0 40 0 - 4.3-11.8 HG3 ARG 144 - HG3 GLU 142 far 0 45 0 - 4.7-11.5 Violated in 2 structures by 0.01 A. Peak 10974 from aliabs.peaks (3.84, 1.38, 40.66 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.76: HA LYS 36 + HB3 LEU 39 OK 76 76 100 100 4.3-5.1 9790/3.2=89, 6253/3.3=74...(14) HA LEU 66 - HB3 LEU 39 far 0 100 0 - 7.9-8.6 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 6 assignments used, quality = 0.00: HB2 TYR 27 - HG LEU 39 far 0 68 0 - 7.4-8.3 HB3 ASP 30 - HG LEU 39 far 0 93 0 - 7.9-9.6 HA ALA 105 - HG LEU 95 far 0 50 0 - 9.2-9.6 HB3 ASP 30 - HG LEU 95 far 0 59 0 - 9.2-10.8 HB3 ASP 30 - HG LEU 72 far 0 51 0 - 9.3-10.6 HB3 TRP 88 - HG LEU 95 far 0 61 0 - 9.7-10.0 Violated in 4 structures by 0.02 A. Peak 10976 from aliabs.peaks (1.55, 0.03, 26.33 ppm; 6.37 A): 1 out of 2 assignments used, quality = 0.93: HB2 LEU 29 + QD1 LEU 39 OK 93 93 100 100 4.1-5.0 3.2/11064=94...(8) HG3 PRO 57 - QD1 LEU 39 far 0 60 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 10977 from aliabs.peaks (1.42, 0.03, 26.33 ppm; 5.59 A): 1 out of 4 assignments used, quality = 0.93: HB2 ARG 35 + QD1 LEU 39 OK 93 93 100 100 4.0-5.0 2.9/8111=92, 3.0/8100=70...(32) HG2 LYS 36 - QD1 LEU 39 far 0 89 0 - 6.0-6.8 HG2 LYS 24 - QD1 LEU 39 far 0 71 0 - 6.6-9.0 HG LEU 116 - QD1 LEU 39 far 0 90 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 10978 from aliabs.peaks (1.54, 0.70, 22.14 ppm; 4.20 A): 2 out of 10 assignments used, quality = 0.91: HG3 LYS 76 + QD2 LEU 87 OK 72 72 100 100 2.8-3.8 ~9944=55, ~8665=44...(27) HG3 LYS 85 + QD2 LEU 87 OK 69 69 100 100 3.0-3.5 6962/8906=44, ~10065=43...(41) HD2 LYS 85 - QD2 LEU 87 poor 13 38 35 - 3.9-4.9 HD2 LYS 76 - QD2 LEU 87 far 4 71 5 - 4.5-5.3 HB2 LEU 29 - QD2 LEU 39 far 0 100 0 - 5.4-6.0 QB ALA 135 - QD2 LEU 87 far 0 73 0 - 6.5-8.2 HG2 ARG 109 - QD2 LEU 87 far 0 46 0 - 7.6-11.1 HG3 PRO 57 - QD2 LEU 39 far 0 85 0 - 7.8-8.9 HB3 LEU 79 - QD2 LEU 87 far 0 67 0 - 8.0-10.8 HB2 LYS 123 - QD2 LEU 39 far 0 73 0 - 9.8-11.0 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 = 0.99: HG LEU 79 + QD2 LEU 132 OK 99 100 100 100 3.5-3.9 2.1/8738=85, 3.0/9599=57...(18) HG12 ILE 83 - QD2 LEU 132 far 0 87 0 - 6.0-6.4 Violated in 0 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 2.2-3.8 971/3.0=93, 9187/1.8=83...(16) HA PHE 45 + HG3 MET 46 OK 97 97 100 100 4.9-5.3 3.1/8172=96, 3.6/1074=96...(8) Violated in 0 structures by 0.00 A. Peak 10981 from aliabs.peaks (4.09, 2.36, 28.08 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.95: HA PRO 52 + HB2 GLN 47 OK 95 95 100 100 2.2-4.1 2.3/10678=99...(13) HA VAL 53 - HB2 GLN 47 poor 15 97 65 24 6.2-8.1 10626/4.0=21, 9843/1105=1 Violated in 0 structures by 0.00 A. Peak 10982 from aliabs.peaks (4.16, 2.95, 41.80 ppm; 4.26 A): 2 out of 8 assignments used, quality = 0.48: HB3 SER 44 + HE2 LYS 48 OK 31 100 45 70 3.0-6.3 9815=18, ~10461=14...(11) HB3 SER 44 + HE3 LYS 48 OK 24 99 35 70 2.9-7.6 9815/1.8=17, ~10461=14...(11) HB2 SER 44 - HE2 LYS 48 poor 20 100 20 - 4.3-6.6 HB2 SER 44 - HE3 LYS 48 poor 17 99 25 68 3.7-7.8 ~10461=14, ~9815=14...(10) HA LYS 76 - HE2 LYS 85 far 5 100 5 - 4.1-8.4 HA LYS 76 - HE3 LYS 85 far 5 97 5 - 4.3-8.4 HA TRP 88 - HE2 LYS 85 far 0 62 0 - 8.1-11.6 HA TRP 88 - HE3 LYS 85 far 0 58 0 - 8.6-11.7 Violated in 10 structures by 0.40 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 2.1-3.8 2.3/11511=69...(18) HB VAL 53 - HD3 ARG 49 far 0 92 0 - 8.7-11.1 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 2.2-4.7 2.3/10983=87...(19) HB3 GLU 122 - HD3 ARG 49 far 0 85 0 - 6.5-8.9 HB3 PRO 52 - HD3 ARG 49 far 0 100 0 - 8.4-11.2 HG2 PRO 52 - HD3 ARG 49 far 0 100 0 - 8.5-11.0 Violated in 0 structures by 0.00 A. Peak 10985 from aliabs.peaks (2.15, 0.97, 18.95 ppm; 6.75 A): 1 out of 2 assignments used, quality = 0.97: HG3 PRO 118 + QG2 THR 51 OK 97 97 100 100 2.7-4.1 10983/8216=82...(9) HB VAL 53 - QG2 THR 51 poor 19 71 35 78 6.4-7.5 10689/10700=76, 2168/10462=6 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 2.7-3.6 10589/2.3=100, 9352=98...(10) 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 2.2-3.6 9129/4.2=93, ~8378=92...(23) QD1 ILE 101 + HB2 MET 59 OK 96 96 100 100 2.6-4.8 10177/4.8=92, ~10140=71...(23) HB2 LEU 64 + HB2 MET 59 OK 95 95 100 100 2.3-5.7 10988/1.8=91...(15) QG2 ILE 101 + HB2 MET 59 OK 93 93 100 100 2.9-5.9 10140/3.0=89...(21) QG1 VAL 63 + HB2 MET 59 OK 46 68 95 72 6.2-8.3 11451/3.9=46...(5) QG2 ILE 56 + HB2 MET 59 OK 24 90 90 30 5.6-8.3 8297/3.9=22, 10608/10154=7 QD2 LEU 29 - HB2 MET 59 far 0 87 0 - 7.5-10.0 HB2 LEU 108 - HB2 MET 59 far 0 76 0 - 7.9-8.6 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 = 0.72: HB3 MET 59 + HB2 LEU 64 OK 72 81 100 90 2.8-4.7 4.2/10634=50, ~8374=22...(15) HG LEU 95 - HB2 LEU 64 far 0 100 0 - 5.7-7.8 HG LEU 66 - HB2 LEU 64 far 0 100 0 - 5.8-7.8 HB ILE 58 - HB2 LEU 64 far 0 71 0 - 7.1-8.3 HB3 ARG 55 - HB2 LEU 64 far 0 68 0 - 10.0-12.7 Violated in 1 structures by 0.00 A. Peak 10989 from aliabs.peaks (6.96, 1.77, 26.52 ppm; 6.80 A): 4 out of 9 assignments used, quality = 0.99: QD PHE 38 + HG LEU 39 OK 90 90 100 100 2.0-2.3 ~8129=97, 8126/2.1=95...(15) QE PHE 43 + HG LEU 39 OK 65 65 100 100 4.9-5.1 ~8130=93, ~8130=65...(11) QE PHE 43 + HG LEU 66 OK 49 49 100 100 2.9-4.9 8394/2.1=99, 9904/2.1=99...(14) QD TYR 112 + HG LEU 66 OK 29 42 75 92 6.5-7.3 ~9909=65, 9402/11089=62 QD PHE 23 - HG LEU 66 far 7 73 10 - 7.0-8.3 QD PHE 38 - HG LEU 66 far 7 71 10 - 6.6-7.8 QD TYR 112 - HG LEU 95 far 0 32 0 - 8.1-8.6 QD TYR 112 - HG LEU 72 far 0 28 0 - 8.8-9.2 QD PHE 23 - HG LEU 39 far 0 92 0 - 8.9-10.2 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 far 0 89 0 - 4.9-5.5 QD1 LEU 29 - QD1 LEU 66 far 0 99 0 - 5.1-5.5 QG2 ILE 91 - QD1 LEU 66 far 0 68 0 - 6.0-6.3 QG2 THR 51 - QD1 LEU 66 far 0 100 0 - 7.7-8.4 HB2 LEU 39 - QD1 LEU 66 far 0 98 0 - 8.0-8.6 HG3 ARG 35 - QD1 LEU 66 far 0 99 0 - 8.7-10.3 Violated in 20 structures by 1.15 A. Peak 10991 from aliabs.peaks (6.96, 0.69, 24.82 ppm; 6.80 A): 3 out of 3 assignments used, quality = 1.00: QD PHE 38 + QD2 LEU 66 OK 92 92 100 100 5.3-6.8 2.2/11158=87, ~11157=68...(10) QD PHE 23 + QD2 LEU 66 OK 82 90 95 95 5.9-7.2 10430/9901=91...(4) QE PHE 43 + QD2 LEU 66 OK 68 68 100 100 1.9-4.2 2.2/8395=100...(15) 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 3.7-4.5 9915/1.8=84, 9779/2.9=71...(10) QG2 ILE 91 - HG3 MET 68 far 0 90 0 - 6.6-6.8 HG3 ARG 35 - HG3 MET 68 far 0 100 0 - 7.1-9.5 QG2 VAL 63 - HG3 MET 68 far 0 99 0 - 7.7-8.3 QG1 VAL 63 - HG3 MET 68 far 0 57 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 10993 from aliabs.peaks (3.91, 1.18, 23.77 ppm; 4.40 A): 0 out of 3 assignments used, quality = 0.00: HA TYR 112 - QD1 LEU 69 far 0 92 0 - 5.2-5.7 HA TYR 112 - QD1 LEU 26 far 0 48 0 - 8.1-8.6 HD3 PRO 98 - QD1 LEU 69 far 0 89 0 - 8.9-9.5 Violated in 20 structures by 0.97 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 2.1-2.5 2.9/10085=99...(24) HB THR 74 - HB2 LEU 72 far 0 89 0 - 8.3-8.4 Violated in 0 structures by 0.00 A. Peak 10997 from aliabs.peaks (3.99, 1.81, 42.88 ppm; 6.80 A): 1 out of 2 assignments used, quality = 0.92: HA LEU 69 + HB3 LEU 72 OK 92 92 100 100 3.2-3.5 2009=88, 6753/6760=84...(12) HA GLU 75 - HB3 LEU 72 far 0 96 0 - 7.8-7.9 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 = 0.82: HA ILE 91 + HB3 LEU 72 OK 76 76 100 100 2.6-3.2 3.2/8535=95, 4.2/8534=93...(27) HA THR 92 + HB3 LEU 72 OK 23 71 100 33 6.5-6.7 4.9/8963=16, 9075/2130=8...(4) HB THR 74 - HB3 LEU 72 far 0 71 0 - 8.3-8.4 Violated in 0 structures by 0.00 A. Peak 10999 from aliabs.peaks (0.23, 0.80, 22.30 ppm; 4.09 A): 1 out of 5 assignments used, quality = 0.85: QG2 VAL 71 + QD2 LEU 72 OK 85 85 100 100 3.9-4.1 8516=87, 8426/8424=79...(18) QG2 VAL 71 - QG2 THR 74 far 0 95 0 - 4.6-4.8 QG2 VAL 71 - QD2 LEU 95 far 0 58 0 - 5.3-5.5 QG2 VAL 71 - QD2 LEU 126 far 0 79 0 - 7.6-8.8 QG2 VAL 71 - QD1 LEU 79 far 0 78 0 - 8.8-9.4 Violated in 1 structures by 0.00 A. Peak 11000 from aliabs.peaks (0.22, 0.77, 26.47 ppm; 5.64 A increased from 5.02 A): 1 out of 2 assignments used, quality = 0.76: QG2 VAL 71 + QD1 LEU 72 OK 76 76 100 100 5.5-5.7 2.1/10171=96...(17) QG2 VAL 71 - QD1 LEU 108 far 0 72 0 - 9.7-10.0 Violated in 2 structures by 0.01 A. Peak 11001 from aliabs.peaks (4.62, 2.27, 36.46 ppm; 6.80 A): 6 out of 9 assignments used, quality = 0.99: HA PRO 129 + HG2 GLU 131 OK 79 79 100 100 5.7-5.9 10403/7663=95...(5) HA LEU 87 + HG2 GLU 90 OK 60 60 100 100 2.8-5.8 ~10973=91, ~11492=89...(15) HA ASN 139 + HG3 GLU 142 OK 59 60 100 99 3.1-6.2 10379/4836=84...(4) HA ARG 124 + HG2 GLU 120 OK 44 67 85 78 5.4-7.4 10259/9494=45, ~4854=23...(9) HA LEU 87 + HG3 GLU 90 OK 34 34 100 100 3.7-4.4 9775/1.8=97, 4.1/8899=94...(14) HA ARG 124 + HG3 GLU 120 OK 34 51 100 66 5.0-5.9 10259/9494=45...(7) HA PRO 129 - HG3 GLU 120 far 0 49 0 - 8.2-9.8 HA PRO 129 - HG2 GLU 120 far 0 63 0 - 8.2-10.5 HA LEU 87 - HG3 GLU 75 far 0 59 0 - 9.8-11.0 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 2.4-3.9 8692/3.0=97, 8607/1.8=89...(14) HB3 TYR 112 - HA3 GLY 78 far 0 96 0 - 9.1-10.4 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 0 assignments used, quality = 0.00: 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 99 3.9-4.2 2.1/8738=90, ~10979=49...(15) HB2 ARG 109 - QD2 LEU 79 far 0 92 0 - 5.0-5.8 HB VAL 82 - QD2 LEU 79 far 0 95 0 - 5.9-6.0 HG LEU 116 - QD2 LEU 79 far 0 100 0 - 6.4-7.0 HD2 LYS 114 - QD2 LEU 79 far 0 83 0 - 8.0-9.1 HB2 LEU 69 - QD2 LEU 79 far 0 81 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 11005 from aliabs.peaks (1.39, 0.80, 22.65 ppm; 3.57 A increased from 3.17 A): 2 out of 23 assignments used, quality = 1.00: HB2 LEU 69 + QD2 LEU 95 OK 96 97 100 100 3.1-3.6 9073/2.1=57, 3.0/8733=51...(23) HB VAL 82 + QD1 LEU 79 OK 95 100 100 95 3.4-3.6 2.1/9982=56...(13) HB2 ARG 109 - QD1 LEU 79 far 5 100 5 - 3.3-4.8 HG LEU 132 - QD1 LEU 79 far 0 96 0 - 5.5-5.9 HD3 LYS 76 - QD2 LEU 72 far 0 38 0 - 5.8-7.7 HB2 LEU 69 - QD2 LEU 72 far 0 73 0 - 6.0-6.3 HG LEU 116 - QD1 LEU 79 far 0 93 0 - 6.5-7.4 HG3 LYS 93 - QD2 LEU 72 far 0 46 0 - 6.7-7.7 HB2 LEU 69 - QD1 LEU 79 far 0 99 0 - 7.2-7.6 HB VAL 82 - QG2 THR 74 far 0 87 0 - 7.2-7.5 HG LEU 116 - QG2 THR 74 far 0 77 0 - 7.3-7.9 HG3 LYS 93 - QD2 LEU 95 far 0 67 0 - 7.4-7.8 HB2 LEU 69 - QG2 THR 74 far 0 85 0 - 7.5-7.7 HG LEU 116 - QD2 LEU 95 far 0 89 0 - 7.7-8.4 HD3 LYS 76 - QD2 LEU 95 far 0 56 0 - 8.1-10.3 HD3 LYS 76 - QG2 THR 74 far 0 46 0 - 8.3-8.7 HB VAL 82 - QD2 LEU 95 far 0 98 0 - 9.1-9.5 HB VAL 82 - QD2 LEU 72 far 0 75 0 - 9.2-9.6 HD3 LYS 76 - QD1 LEU 79 far 0 60 0 - 9.4-9.8 HB2 ARG 35 - QD2 LEU 95 far 0 86 0 - 9.6-10.6 HB2 ARG 35 - QD2 LEU 72 far 0 62 0 - 9.7-11.1 HG2 LYS 86 - QD1 LEU 79 far 0 100 0 - 9.7-10.5 HG LEU 116 - QD2 LEU 72 far 0 65 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 11006 from aliabs.peaks (1.32, 0.85, 22.49 ppm; 3.25 A): 1 out of 2 assignments used, quality = 0.86: QB ALA 60 + QD2 LEU 97 OK 86 93 100 92 2.9-3.3 9145/9125=37...(13) QB ALA 60 - QD1 LEU 64 far 0 58 0 - 6.0-7.0 Violated in 4 structures by 0.01 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 2.0-3.0 2.2/8717=100, ~8719=91...(12) H LYS 76 - QD2 LEU 79 far 0 65 0 - 9.4-9.7 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 2.8-3.5 2.2/8719=100, ~8717=93...(14) QE TYR 112 + QG2 THR 74 OK 81 87 100 93 3.9-4.2 8492/8480=72...(8) QE TYR 112 + QD2 LEU 95 OK 27 98 100 28 5.7-6.4 8489/10943=21, 2.2/9307=7 QE TYR 112 - QD2 LEU 72 far 0 75 0 - 6.6-7.1 Violated in 0 structures by 0.00 A. Peak 11009 from aliabs.peaks (1.26, 0.44, 24.59 ppm; 3.75 A): 0 out of 2 assignments used, quality = 0.00: HB3 LEU 87 - QG2 VAL 82 far 8 78 10 - 2.2-5.3 HB2 LEU 132 - QG2 VAL 82 far 0 99 0 - 8.9-9.1 Violated in 18 structures by 1.31 A. Peak 11010 from aliabs.peaks (1.74, 0.44, 24.59 ppm; 3.71 A): 1 out of 8 assignments used, quality = 0.94: HB3 GLU 81 + QG2 VAL 82 OK 94 95 100 99 2.9-3.3 4.6/6896=43...(20) HB2 GLU 81 - QG2 VAL 82 far 0 100 0 - 4.2-4.5 HB2 LYS 85 - QG2 VAL 82 far 0 81 0 - 4.4-5.4 HB3 ARG 109 - QG2 VAL 82 far 0 87 0 - 6.8-8.4 HB3 ARG 109 - HG2 LYS 114 far 0 73 0 - 7.5-11.1 HG3 ARG 89 - QG2 VAL 82 far 0 92 0 - 7.6-9.6 HG LEU 95 - QG2 VAL 82 far 0 85 0 - 8.7-9.0 HG LEU 66 - HG2 LYS 114 far 0 67 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 11011 from aliabs.peaks (2.15, 1.57, 28.74 ppm; 4.79 A): 2 out of 2 assignments used, quality = 1.00: HG2 GLU 81 + HD2 LYS 85 OK 99 99 100 100 2.9-4.9 1.8/8786=82, 8779/3.0=82...(19) HG2 GLU 81 + HD3 LYS 85 OK 84 93 90 100 2.9-5.2 8779/3.0=82, ~8786=71...(23) 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 6 assignments used, quality = 1.00: HG3 GLU 81 + HD2 LYS 85 OK 100 100 100 100 2.8-4.7 8786=87, 8787/3.0=81...(24) HG3 GLU 81 + HD3 LYS 85 OK 95 95 100 100 2.8-5.0 8786/1.8=99, 8787/3.0=81...(27) HG2 GLU 90 - HD3 LYS 85 far 0 84 0 - 7.6-10.5 HG2 GLU 90 - HD2 LYS 85 far 0 92 0 - 7.8-10.2 HG3 GLU 75 - HD2 LYS 85 far 0 100 0 - 9.9-12.6 HG3 GLU 75 - HD3 LYS 85 far 0 96 0 - 9.9-11.7 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 5 assignments used, quality = 0.97: QG2 ILE 136 + HG2 ARG 140 OK 97 97 100 100 2.3-3.9 11016/1.8=80...(14) QG2 ILE 83 - HG2 ARG 140 far 0 85 0 - 5.3-6.4 QD1 LEU 97 - HG2 ARG 89 far 0 74 0 - 8.2-9.8 QD1 ILE 101 - HG2 ARG 89 far 0 75 0 - 8.4-9.7 QG2 ILE 101 - HG2 ARG 89 far 0 77 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 11016 from aliabs.peaks (0.88, 1.74, 27.04 ppm; 4.42 A increased from 3.93 A): 1 out of 5 assignments used, quality = 0.97: QG2 ILE 136 + HG3 ARG 140 OK 97 97 100 100 2.1-4.3 11015/1.8=76...(11) QG2 ILE 83 - HG3 ARG 140 far 0 85 0 - 5.9-7.2 QD1 ILE 101 - HG3 ARG 89 far 0 63 0 - 7.0-9.4 QD1 LEU 97 - HG3 ARG 89 far 0 62 0 - 7.1-9.4 QG2 ILE 101 - HG3 ARG 89 far 0 65 0 - 7.8-11.5 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 3 assignments used, quality = 0.99: QD2 LEU 64 + HA LEU 108 OK 99 99 100 100 3.0-3.6 8369=91, 8478/10224=81...(13) QD2 LEU 79 - HA LEU 108 far 0 98 0 - 7.1-7.6 HB3 LEU 116 - HA LEU 108 far 0 65 0 - 9.5-10.1 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 3.8-4.5 2.1/8369=84...(9) QD1 LEU 95 - HA LEU 108 poor 20 76 65 40 5.1-5.6 10116/10224=31...(4) QD2 LEU 97 - HA LEU 108 far 0 100 0 - 7.0-7.8 QG2 ILE 83 - HA LEU 108 far 0 96 0 - 8.7-9.4 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 3 assignments used, quality = 1.00: HG12 ILE 83 + HD3 ARG 109 OK 99 99 100 100 1.8-5.3 2.1/9274=100...(17) HG LEU 79 + HD3 ARG 109 OK 99 99 100 100 3.7-5.9 2.1/9275=49...(22) QB ALA 104 - HD3 ARG 109 far 0 80 0 - 9.9-10.8 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 5 assignments used, quality = 0.84: QD2 LEU 64 + HB2 GLN 111 OK 73 73 100 100 2.2-3.0 2.1/11023=100...(12) QD1 LEU 66 + HB2 GLN 111 OK 39 63 100 62 4.0-4.8 10223/3616=38...(3) QD2 LEU 79 - HB2 GLN 111 far 15 99 15 - 7.0-7.6 QD1 ILE 56 - HB2 GLN 111 far 0 85 0 - 8.6-9.6 QD1 LEU 132 - HB2 GLN 111 far 0 63 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 11023 from aliabs.peaks (0.89, 1.99, 27.32 ppm; 4.89 A increased from 4.35 A): 1 out of 5 assignments used, quality = 0.83: QD1 LEU 64 + HB2 GLN 111 OK 83 83 100 100 4.2-4.8 ~11014=76, 2.1/9880=67...(14) QD1 LEU 97 - HB2 GLN 111 far 0 99 0 - 5.9-6.9 QG2 ILE 56 - HB2 GLN 111 far 0 100 0 - 6.4-7.0 QG2 ILE 101 - HB2 GLN 111 far 0 100 0 - 7.7-8.6 QD1 ILE 101 - HB2 GLN 111 far 0 99 0 - 8.0-8.8 Violated in 0 structures by 0.00 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 1.9-2.8 ~11023=91, 10181/2.9=89...(14) QD1 ILE 56 - HB3 GLN 111 far 0 96 0 - 7.3-8.4 QD2 LEU 79 - HB3 GLN 111 far 0 100 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 11025 from aliabs.peaks (0.88, 1.90, 27.32 ppm; 6.80 A): 2 out of 5 assignments used, quality = 0.93: QD1 LEU 64 + HB3 GLN 111 OK 90 90 100 100 4.4-5.2 11023/1.8=100...(15) QG2 ILE 56 + HB3 GLN 111 OK 25 99 100 25 5.1-6.0 9683/9890=23 QD1 LEU 97 - HB3 GLN 111 lone 9 97 70 14 6.5-7.7 9245/11043=12 QG2 ILE 101 - HB3 GLN 111 far 0 99 0 - 8.4-9.5 QD1 ILE 101 - HB3 GLN 111 far 0 97 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 11028 from aliabs.peaks (7.48, 0.44, 24.59 ppm; 6.57 A increased from 5.53 A): 1 out of 2 assignments used, quality = 1.00: HD1 TRP 88 + QG2 VAL 82 OK 100 100 100 100 5.9-6.4 ~8925=87, ~8830=81...(7) H TYR 70 - QG2 VAL 82 far 0 73 0 - 7.8-8.0 Violated in 0 structures by 0.00 A. Peak 11029 from aliabs.peaks (0.54, 1.40, 26.69 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.98: QD1 LEU 42 + HG LEU 116 OK 98 98 100 100 3.7-4.3 8143/2.1=95, ~9392=68...(21) QD1 LEU 42 - HG2 ARG 49 far 0 92 0 - 6.4-7.5 Violated in 0 structures by 0.00 A. Peak 11030 from aliabs.peaks (0.31, 1.40, 26.69 ppm; 4.52 A): 0 out of 0 assignments used, quality = 0.00: Peak 11031 from aliabs.peaks (6.99, 1.93, 30.04 ppm; 6.80 A): 1 out of 1 assignment used, quality = 0.87: HZ PHE 45 + HB2 PRO 118 OK 87 87 100 100 1.9-2.5 2.2/9426=100, ~10301=84...(17) 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 1.9-2.0 9426/2.3=99...(15) QD TYR 117 + HG2 PRO 118 OK 77 81 100 96 4.6-5.8 ~11703=85, 10235/2.3=38...(5) H MET 68 - HB3 GLN 25 far 0 56 0 - 9.3-11.2 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 2.3-2.7 8149/1.8=99, 8160/2.7=99...(17) 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 2.8-4.5 7533/4079=74...(24) QD2 LEU 132 - HB3 GLU 122 far 0 100 0 - 9.6-11.2 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 4.4-6.2 1.8/11034=100...(26) QD2 LEU 42 - HB3 GLU 122 far 0 76 0 - 8.9-9.8 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 4.4-6.5 1.8/11037=98...(26) QD2 LEU 42 - HB2 GLU 122 far 0 100 0 - 9.1-10.3 Violated in 0 structures by 0.00 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 2.7-4.7 11034/1.8=80...(27) QD2 LEU 132 - HB2 GLU 122 far 0 97 0 - 9.4-11.4 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 = 0.89: HD2 ARG 109 + HA LEU 132 OK 89 97 95 98 6.8-7.3 9669/9667=78...(6) HA2 GLY 78 - HA LEU 132 far 0 76 0 - 8.1-9.4 HB3 ASN 96 - HA LEU 26 far 0 47 0 - 9.7-10.8 Violated in 20 structures by 0.13 A. Peak 11040 from aliabs.peaks (4.36, 4.22, 58.61 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.82: HA ASN 96 + HA LYS 93 OK 82 85 100 97 3.4-4.1 9085=77, 3.0/11692=67...(8) HA TYR 70 - HA PHE 67 far 0 52 0 - 6.0-6.2 HA ASP 65 - HA PHE 67 far 0 55 0 - 6.3-6.6 Violated in 1 structures by 0.01 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 - 7.7-8.2 HA TYR 112 - HB VAL 82 far 0 48 0 - 9.4-10.1 Violated in 20 structures by 1.51 A. Peak 11043 from aliabs.peaks (1.90, 1.22, 21.95 ppm; 4.60 A increased from 4.33 A): 2 out of 5 assignments used, quality = 1.00: HB3 GLN 111 + QG2 THR 107 OK 100 100 100 100 4.1-4.5 3.0/9254=72...(13) HB2 MET 59 + QG2 THR 107 OK 57 95 70 86 4.0-5.2 4.2/10567=50...(8) HB ILE 101 - QG2 THR 107 far 0 100 0 - 5.5-6.5 HB3 LEU 69 - QG2 THR 107 far 0 99 0 - 8.2-8.8 HB2 GLN 62 - QG2 THR 107 far 0 100 0 - 8.9-10.4 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 3 assignments used, quality = 0.89: HA ALA 104 + QG2 THR 107 OK 89 90 100 99 3.8-4.0 3453/2.1=69...(9) HA THR 110 - QG2 THR 107 far 0 95 0 - 6.0-6.5 HA LEU 66 - QG2 THR 107 far 0 99 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 11045 from aliabs.peaks (3.85, 1.48, 17.85 ppm; 5.17 A increased from 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=97, 9614=97...(18) HB2 SER 127 - QB ALA 134 far 0 99 0 - 7.4-8.4 Violated in 0 structures by 0.00 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 4.8-4.9 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 - 7.6-8.2 HB3 PHE 45 - HD2 PRO 118 far 0 100 0 - 8.8-9.1 Violated in 20 structures by 2.27 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 - 9.1-9.7 HB3 PHE 45 - HD3 PRO 118 far 0 100 0 - 9.8-10.3 Violated in 20 structures by 3.13 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 - 9.4-11.9 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 2.8-3.0 4.8=100 Violated in 0 structures by 0.00 A. Peak 11053 from aliabs.peaks (0.34, 4.16, 54.47 ppm; 5.11 A increased from 4.81 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 91 + HA LYS 76 OK 100 100 100 100 4.8-5.1 8980/2285=85...(13) Violated in 0 structures by 0.00 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 2.0-2.2 11568/3.0=89...(22) QG2 VAL 82 - HB3 LYS 85 far 0 89 0 - 5.7-6.6 QG2 VAL 82 - HB2 LYS 93 far 0 50 0 - 9.1-9.5 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 = 0.99: QG2 VAL 82 + HG2 LYS 76 OK 99 99 100 100 3.1-3.5 11568/1.8=92...(21) Violated in 0 structures by 0.00 A. Peak 11056 from aliabs.peaks (0.33, 1.86, 31.66 ppm; 5.98 A): 1 out of 5 assignments used, quality = 0.95: QD1 ILE 91 + HB3 LYS 76 OK 95 95 100 100 3.0-3.4 8658/3.0=98, 8661/3.0=95...(16) QD1 ILE 91 - HB2 LYS 93 poor 18 44 40 - 6.2-6.5 QD1 ILE 91 - HB3 LYS 85 far 0 82 0 - 7.4-8.3 QD2 LEU 42 - HB2 LYS 36 far 0 34 0 - 9.3-9.8 QD2 LEU 42 - HB3 LYS 48 far 0 48 0 - 10.0-11.5 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 4.3-4.7 11568/3.0=81...(13) Violated in 4 structures by 0.02 A. Peak 11058 from aliabs.peaks (0.73, 2.76, 41.80 ppm; 3.30 A): 2 out of 7 assignments used, quality = 0.99: QD1 LEU 87 + HE3 LYS 76 OK 97 98 100 99 1.9-3.2 8665/3.0=51, 8662/3.0=44...(25) QD1 LEU 87 + HE2 LYS 76 OK 57 96 60 99 1.9-4.0 8665/3.0=51, 8662/3.0=44...(22) QD2 LEU 87 - HE3 LYS 76 far 8 81 10 - 1.9-5.3 QD2 LEU 87 - HE2 LYS 76 far 4 78 5 - 3.0-5.1 QD2 LEU 108 - HE2 LYS 114 far 0 73 0 - 8.2-11.8 QD2 LEU 108 - HE2 LYS 76 far 0 70 0 - 8.5-10.4 QD2 LEU 108 - HE3 LYS 76 far 0 73 0 - 8.9-10.8 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 = 0.96: QD1 ILE 91 + HE2 LYS 76 OK 88 98 90 99 2.7-4.2 8983=53, 8979/3.9=48...(22) QD1 ILE 91 + HE3 LYS 76 OK 69 100 70 100 3.0-4.5 8979/3.9=48, 8980/3.9=45...(22) QD2 LEU 42 - HB2 ASP 41 far 0 82 0 - 6.1-7.3 HG2 LYS 123 - HB2 ASP 41 far 0 89 0 - 6.5-8.6 QD2 LEU 42 - HE2 LYS 114 far 0 95 0 - 8.8-10.7 Violated in 2 structures by 0.02 A. Peak 11060 from aliabs.peaks (0.87, 3.33, 43.50 ppm; 4.70 A increased from 4.43 A): 1 out of 3 assignments used, quality = 0.64: QG2 ILE 136 + HD3 ARG 109 OK 64 71 90 100 3.3-5.1 3.0/9668=70, ~9669=57...(21) QG2 ILE 83 - HD3 ARG 109 far 10 100 10 - 3.4-5.6 QD1 LEU 64 - HD3 ARG 109 far 0 100 0 - 9.6-11.4 Violated in 3 structures by 0.04 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 5.3-5.7 11029/2951=100...(11) 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 2.4-2.9 11436=100, 8122/862=99...(10) HG2 LYS 123 - HA LEU 39 far 0 100 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 11063 from aliabs.peaks (0.91, 3.20, 57.29 ppm; 6.80 A): 1 out of 3 assignments used, quality = 0.41: QG1 VAL 53 + HA LEU 39 OK 41 65 100 62 5.7-6.8 11724=47, 9861/822=18 QG2 ILE 56 - HA LEU 39 far 0 83 0 - 8.0-9.0 QD2 LEU 29 - HA LEU 39 far 0 93 0 - 8.1-8.5 Violated in 2 structures by 0.00 A. Peak 11064 from aliabs.peaks (0.90, 0.03, 26.33 ppm; 4.72 A): 1 out of 5 assignments used, quality = 0.83: QD2 LEU 29 + QD1 LEU 39 OK 83 85 100 98 4.0-4.5 3.2/10976=38...(16) QG2 ILE 56 - QD1 LEU 39 far 0 92 0 - 5.5-6.2 QG1 VAL 63 - QD1 LEU 39 far 0 65 0 - 6.2-6.9 QD1 LEU 97 - QD1 LEU 39 far 0 97 0 - 9.1-10.3 HB2 LEU 64 - QD1 LEU 39 far 0 93 0 - 9.4-10.0 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 39 + HB2 LEU 42 OK 96 96 100 100 4.1-4.6 8122/3.1=93...(8) HB3 LEU 116 + HB2 LEU 42 OK 96 96 100 100 6.3-6.9 ~9392=81, ~9391=81...(20) QD2 LEU 66 + HB2 LEU 42 OK 90 100 90 100 5.3-7.7 8405/3.1=100, ~9893=87...(9) Violated in 0 structures by 0.00 A. Average quality of peak assignments : 0.929 Average number of used assignments : 1.472 Average rank of reference assignment: 1.054 Peaks with increased upper limit : 1903 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 6.03 A Atom Residue Shift Peaks Used Expect HE21 GLN 22 6.900 32 4 16 HD2 ARG 35 2.913 19 1 44 HD3 ARG 35 3.015 38 12 44 QE TYR 70 6.704 30 10 50 HG1 THR 92 5.018 10 9 40 HG1 THR 110 4.641 33 8 27 HE21 GLN 111 6.885 20 6 35 Peaks: selected : 15808 in cnoeabs.peaks : 7482 in nnoeabs.peaks : 2339 in aliabs.peaks : 5987 assigned : 15207 unassigned : 601 without assignment possibility : 196 with violation below 0.5 A : 55 with violation between 0.5 and 3.0 A : 271 with violation above 3.0 A : 79 in cnoeabs.peaks : 239 in nnoeabs.peaks : 94 in aliabs.peaks : 268 with diagonal assignment : 1775 Cross peaks: with off-diagonal assignment : 13432 with unique assignment : 8759 with short-range assignment |i-j|<=1: 9473 with medium-range assignment 1<|i-j|<5 : 2027 with long-range assignment |i-j|>=5: 1932 Comparison with reference assignment: Cross peaks with reference assignment : 8801 with identical reference assignment : 5193 with compatible reference assignment : 8379 with incompatible reference assignment : 112 with additional reference assignment : 37 with additional assignment : 4941