Peak 6025 from nnoeabs.peaks (8.14, 8.14, 122.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H VAL 6 + H VAL 6 OK 100 100 - 100 H PHE 79 + H PHE 79 OK 54 54 - 100 Peak 6027 from nnoeabs.peaks (4.33, 8.14, 122.35 ppm; 2.89 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 5 + H VAL 6 OK 100 100 100 100 2.4-2.6 35=97, 33/40=32...(7) HA ALA 3 - H VAL 6 far 0 100 0 - 7.9-9.6 Violated in 0 structures by 0.00 A. Peak 6028 from nnoeabs.peaks (4.19, 8.14, 122.35 ppm; 4.27 A): 1 out of 4 assignments used, quality = 1.00: * HB THR 5 + H VAL 6 OK 100 100 100 100 2.2-2.7 40=100, 33/6027=93...(6) HB THR 74 - H PHE 79 far 0 31 0 - 7.5-8.1 HA ALA 62 - H VAL 6 far 0 100 0 - 8.1-13.7 HA GLN 72 - H PHE 79 far 0 59 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 6029 from nnoeabs.peaks (1.13, 8.14, 122.35 ppm; 4.11 A): 1 out of 5 assignments used, quality = 1.00: * QG2 THR 5 + H VAL 6 OK 100 100 100 100 2.4-3.9 4.1=100 HD3 LYS 98 - H PHE 79 far 0 52 0 - 6.5-9.9 HB2 LYS 98 - H PHE 79 far 0 58 0 - 9.0-12.6 HB VAL 14 - H PHE 79 far 0 59 0 - 9.3-10.3 QD1 LEU 36 - H VAL 6 far 0 96 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 6030 from nnoeabs.peaks (4.10, 8.14, 122.35 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 6 + H VAL 6 OK 100 100 100 100 2.9-2.9 3.0=100 HB THR 8 - H VAL 6 far 5 95 5 - 3.6-7.8 Violated in 0 structures by 0.00 A. Peak 6031 from nnoeabs.peaks (1.99, 8.14, 122.35 ppm; 3.21 A): 1 out of 5 assignments used, quality = 0.98: * HB VAL 6 + H VAL 6 OK 98 100 100 98 2.9-3.4 52=75, 48/3.0=56...(10) HB2 GLN 72 - H PHE 79 far 0 62 0 - 8.9-9.9 HB ILE 90 - H PHE 79 far 0 61 0 - 8.9-18.9 HG3 PRO 100 - H PHE 79 far 0 39 0 - 9.9-14.1 HB2 GLN 27 - H VAL 6 far 0 93 0 - 10.0-14.8 Violated in 19 structures by 0.13 A. Peak 6032 from nnoeabs.peaks (0.84, 8.14, 122.35 ppm; 3.01 A): 2 out of 7 assignments used, quality = 1.00: * QG1 VAL 6 + H VAL 6 OK 97 100 100 97 1.9-3.9 2.1/6031=56...(14) QG2 VAL 6 + H VAL 6 OK 95 100 100 95 3.1-3.9 2.1/6031=56, 4.0=42...(12) QG2 ILE 23 - H PHE 79 far 0 29 0 - 6.8-7.5 QG2 VAL 102 - H PHE 79 far 0 62 0 - 6.9-7.4 HD2 LYS 98 - H PHE 79 far 0 48 0 - 7.3-10.3 QD1 LEU 12 - H PHE 79 far 0 62 0 - 8.7-9.5 HB2 LYS 84 - H PHE 79 far 0 62 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 6033 from nnoeabs.peaks (0.84, 8.14, 122.35 ppm; 3.01 A): 2 out of 7 assignments used, quality = 1.00: QG1 VAL 6 + H VAL 6 OK 97 100 100 97 1.9-3.9 2.1/6031=56...(14) * QG2 VAL 6 + H VAL 6 OK 95 100 100 95 3.1-3.9 2.1/6031=56, 4.0=42...(12) QG2 ILE 23 - H PHE 79 far 0 35 0 - 6.8-7.5 QG2 VAL 102 - H PHE 79 far 0 62 0 - 6.9-7.4 HD2 LYS 98 - H PHE 79 far 0 42 0 - 7.3-10.3 QD1 LEU 12 - H PHE 79 far 0 61 0 - 8.7-9.5 HB2 LYS 84 - H PHE 79 far 0 62 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 6035 from nnoeabs.peaks (8.47, 8.47, 124.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H HIS 7 + H HIS 7 OK 100 100 - 100 Peak 6037 from nnoeabs.peaks (4.10, 8.47, 124.69 ppm; 3.73 A): 2 out of 2 assignments used, quality = 1.00: * HA VAL 6 + H HIS 7 OK 100 100 100 100 2.1-3.5 3.6=100 HB THR 8 + H HIS 7 OK 41 95 70 62 4.0-6.4 96/4.7=34, 100=17...(4) Violated in 0 structures by 0.00 A. Peak 6042 from nnoeabs.peaks (3.10, 8.47, 124.69 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 7 + H HIS 7 OK 100 100 100 100 2.6-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 6043 from nnoeabs.peaks (3.04, 8.47, 124.69 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 7 + H HIS 7 OK 100 100 100 100 2.3-3.1 4.0=100 Violated in 0 structures by 0.00 A. Peak 6047 from nnoeabs.peaks (8.07, 8.07, 118.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 8 + H THR 8 OK 100 100 - 100 Peak 6049 from nnoeabs.peaks (4.68, 8.07, 118.01 ppm; 3.08 A): 1 out of 1 assignment used, quality = 1.00: * HA HIS 7 + H THR 8 OK 100 100 100 100 2.3-3.0 8675=100, 3.0/6050=28...(7) Violated in 0 structures by 0.00 A. Peak 6050 from nnoeabs.peaks (3.10, 8.07, 118.01 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 7 + H THR 8 OK 100 100 100 100 3.9-4.4 4.6=90, 3.0/8675=88...(7) Violated in 0 structures by 0.00 A. Peak 6051 from nnoeabs.peaks (3.04, 8.07, 118.01 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 7 + H THR 8 OK 100 100 100 100 4.4-4.7 4.6=100 Violated in 5 structures by 0.00 A. Peak 6054 from nnoeabs.peaks (4.59, 8.07, 118.01 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 8 + H THR 8 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6055 from nnoeabs.peaks (4.08, 8.07, 118.01 ppm; 3.86 A): 2 out of 2 assignments used, quality = 1.00: * HB THR 8 + H THR 8 OK 100 100 100 100 2.4-3.0 96=100, 97/3.0=75...(9) HA VAL 6 + H THR 8 OK 74 95 100 78 3.5-5.3 8670/8675=38...(6) Violated in 0 structures by 0.00 A. Peak 6056 from nnoeabs.peaks (1.08, 8.07, 118.01 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 8 + H THR 8 OK 100 100 100 100 3.4-3.8 101=87, 94/3.0=72...(9) Violated in 15 structures by 0.09 A. Peak 6057 from nnoeabs.peaks (8.51, 8.07, 118.01 ppm; 5.03 A): 2 out of 3 assignments used, quality = 1.00: * H SER 9 + H THR 8 OK 100 100 100 100 4.2-4.6 4.6=100 H HIS 7 + H THR 8 OK 73 73 100 100 2.6-4.0 4.7=100 H ILE 28 - H THR 8 far 0 98 0 - 6.7-7.9 Violated in 0 structures by 0.00 A. Peak 6058 from nnoeabs.peaks (8.51, 8.51, 118.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H SER 9 + H SER 9 OK 100 100 - 100 H GLU 56 + H GLU 56 OK 28 28 - 100 Peak 6059 from nnoeabs.peaks (8.07, 8.51, 118.95 ppm; 4.92 A): 2 out of 3 assignments used, quality = 1.00: * H THR 8 + H SER 9 OK 100 100 100 100 4.2-4.6 4.6=100 H LYS 52 + H GLU 56 OK 29 46 100 63 5.5-6.2 6654/6690=38...(4) H GLN 50 - H GLU 56 far 0 46 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 6060 from nnoeabs.peaks (4.59, 8.51, 118.95 ppm; 2.84 A): 1 out of 3 assignments used, quality = 0.98: * HA THR 8 + H SER 9 OK 98 100 100 98 2.1-2.2 95=94, 94/6062=39...(9) HA ILE 11 - H SER 9 far 0 87 0 - 8.3-8.7 HB THR 37 - H GLU 56 far 0 56 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 6061 from nnoeabs.peaks (4.08, 8.51, 118.95 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: * HB THR 8 + H SER 9 OK 99 100 100 99 4.0-4.3 2.1/6062=77, 97/6060=75...(7) HA ASP 53 + H GLU 56 OK 44 47 100 95 3.2-3.9 1599=45, 1710/4.0=36...(10) HA LYS 58 - H GLU 56 far 0 42 0 - 7.1-7.4 HA VAL 6 - H SER 9 far 0 95 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 6062 from nnoeabs.peaks (1.08, 8.51, 118.95 ppm; 3.40 A): 1 out of 4 assignments used, quality = 0.99: * QG2 THR 8 + H SER 9 OK 99 100 100 99 2.2-2.7 94/6060=66, 4.1=57...(16) HG12 ILE 11 - H SER 9 far 0 65 0 - 6.2-6.6 HG LEU 51 - H GLU 56 far 0 40 0 - 6.2-8.6 HB2 LEU 51 - H GLU 56 far 0 47 0 - 6.6-8.7 Violated in 0 structures by 0.00 A. Peak 6063 from nnoeabs.peaks (4.47, 8.51, 118.95 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 9 + H SER 9 OK 100 100 100 100 2.9-2.9 2.9=100 HA2 GLY 32 - H SER 9 far 0 94 0 - 7.7-9.3 Violated in 0 structures by 0.00 A. Peak 6064 from nnoeabs.peaks (3.65, 8.51, 118.95 ppm; 3.20 A): 2 out of 5 assignments used, quality = 1.00: * HB2 SER 9 + H SER 9 OK 95 100 100 95 2.3-3.8 4.0=51, 117/2.9=29...(18) HB3 SER 9 + H SER 9 OK 95 100 100 95 3.0-3.8 4.0=51, 117/2.9=29...(17) HA2 GLY 30 - H SER 9 far 0 70 0 - 6.5-8.7 HB3 SER 34 - H SER 9 far 0 100 0 - 6.5-8.2 HA GLU 63 - H GLU 56 far 0 40 0 - 6.6-8.6 Violated in 0 structures by 0.00 A. Peak 6065 from nnoeabs.peaks (3.65, 8.51, 118.95 ppm; 3.20 A): 2 out of 5 assignments used, quality = 1.00: HB2 SER 9 + H SER 9 OK 95 100 100 95 2.3-3.8 4.0=51, 117/2.9=29...(18) * HB3 SER 9 + H SER 9 OK 95 100 100 95 3.0-3.8 4.0=51, 117/2.9=29...(17) HA2 GLY 30 - H SER 9 far 0 65 0 - 6.5-8.7 HB3 SER 34 - H SER 9 far 0 100 0 - 6.5-8.2 HA GLU 63 - H GLU 56 far 0 42 0 - 6.6-8.6 Violated in 0 structures by 0.00 A. Peak 6066 from nnoeabs.peaks (8.17, 8.51, 118.95 ppm; 3.41 A): 2 out of 4 assignments used, quality = 1.00: * H PHE 10 + H SER 9 OK 97 100 100 97 4.3-4.4 6069/2.9=65, 6068=50...(12) H VAL 29 + H SER 9 OK 82 91 100 91 4.3-4.9 8022/6062=31, 6366=28...(11) H VAL 6 - H SER 9 far 0 73 0 - 6.8-9.7 H LEU 70 - H GLU 56 far 0 56 0 - 8.9-9.6 Violated in 20 structures by 0.54 A. Peak 6067 from nnoeabs.peaks (8.17, 8.17, 119.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 10 + H PHE 10 OK 100 100 - 100 Peak 6068 from nnoeabs.peaks (8.51, 8.17, 119.03 ppm; 3.31 A): 2 out of 4 assignments used, quality = 1.00: H ILE 28 + H PHE 10 OK 97 98 100 99 3.7-4.1 8176/3.0=49...(16) * H SER 9 + H PHE 10 OK 97 100 100 97 4.3-4.4 2.9/6069=62, 6066=50...(12) H ILE 67 - H PHE 10 far 0 71 0 - 8.3-9.5 H HIS 7 - H PHE 10 far 0 73 0 - 9.8-11.0 Violated in 20 structures by 0.34 A. Peak 6069 from nnoeabs.peaks (4.47, 8.17, 119.03 ppm; 2.76 A): 1 out of 2 assignments used, quality = 0.98: * HA SER 9 + H PHE 10 OK 98 100 100 98 2.7-2.8 110=82, 8173/8043=22...(15) HA2 GLY 32 - H PHE 10 far 0 94 0 - 9.8-11.9 Violated in 1 structures by 0.00 A. Peak 6070 from nnoeabs.peaks (3.65, 8.17, 119.03 ppm; 3.03 A): 2 out of 3 assignments used, quality = 1.00: HB3 SER 9 + H PHE 10 OK 96 100 100 96 1.8-3.2 3.0/6069=51, 120=42...(16) * HB2 SER 9 + H PHE 10 OK 95 100 100 95 2.1-3.6 3.0/6069=51, 120=42...(16) HB3 SER 34 - H PHE 10 far 0 100 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 6071 from nnoeabs.peaks (3.65, 8.17, 119.03 ppm; 3.03 A): 2 out of 3 assignments used, quality = 1.00: * HB3 SER 9 + H PHE 10 OK 96 100 100 96 1.8-3.2 3.0/6069=51, 120=42...(16) HB2 SER 9 + H PHE 10 OK 95 100 100 95 2.1-3.6 3.0/6069=51, 120=42...(16) HB3 SER 34 - H PHE 10 far 0 100 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 6072 from nnoeabs.peaks (5.32, 8.17, 119.03 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 10 + H PHE 10 OK 100 100 100 100 2.9-2.9 3.0=100 HA ASP 26 - H PHE 10 far 0 100 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 6073 from nnoeabs.peaks (2.82, 8.17, 119.03 ppm; 3.43 A): 1 out of 1 assignment used, quality = 0.99: * HB2 PHE 10 + H PHE 10 OK 99 100 100 99 2.8-3.0 1.8/6074=78, 4.0=62...(8) Violated in 0 structures by 0.00 A. Peak 6074 from nnoeabs.peaks (2.66, 8.17, 119.03 ppm; 3.18 A): 1 out of 3 assignments used, quality = 0.96: * HB3 PHE 10 + H PHE 10 OK 96 100 100 96 3.9-4.0 1.8/6073=62, 137=51...(9) HB3 ASP 65 - H PHE 10 far 0 100 0 - 6.2-7.5 HG3 GLN 72 - H PHE 10 far 0 84 0 - 9.2-10.0 Violated in 20 structures by 0.74 A. Peak 6075 from nnoeabs.peaks (7.04, 8.17, 119.03 ppm; 3.30 A): 1 out of 3 assignments used, quality = 0.99: * QD PHE 10 + H PHE 10 OK 99 100 100 99 2.5-2.8 2.5/6074=61, 2.5/6073=56...(13) HD21 ASN 68 - H PHE 10 poor 13 99 35 38 4.4-9.0 8447/2193=12...(6) HE22 GLN 72 - H PHE 10 far 0 96 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 6078 from nnoeabs.peaks (8.97, 8.17, 119.03 ppm; 3.88 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 11 + H PHE 10 OK 100 100 100 100 4.3-4.4 6081/3.0=78, 6080=69...(15) H ASP 26 - H PHE 10 far 0 73 0 - 6.5-7.1 H GLY 30 - H PHE 10 far 0 75 0 - 9.0-11.0 H ASN 71 - H PHE 10 far 0 81 0 - 9.9-10.7 Violated in 20 structures by 0.51 A. Peak 6079 from nnoeabs.peaks (8.97, 8.97, 120.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 11 + H ILE 11 OK 100 100 - 100 Peak 6080 from nnoeabs.peaks (8.17, 8.97, 120.10 ppm; 4.39 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 10 + H ILE 11 OK 100 100 100 100 4.3-4.4 6078=100, 3.0/6081=90...(15) H VAL 29 - H ILE 11 far 0 91 0 - 7.6-9.0 H LEU 70 - H ILE 11 far 0 100 0 - 7.9-8.7 Violated in 12 structures by 0.01 A. Peak 6081 from nnoeabs.peaks (5.32, 8.97, 120.10 ppm; 2.78 A): 1 out of 2 assignments used, quality = 0.98: * HA PHE 10 + H ILE 11 OK 98 100 100 98 2.2-2.5 128=60, 3.0/6082=32...(26) HA ASP 26 - H ILE 11 far 15 100 15 - 4.2-4.6 Violated in 0 structures by 0.00 A. Peak 6082 from nnoeabs.peaks (2.82, 8.97, 120.10 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 10 + H ILE 11 OK 100 100 100 100 3.4-3.9 1.8/6083=71, 3.0/6081=71...(14) Violated in 7 structures by 0.03 A. Peak 6083 from nnoeabs.peaks (2.66, 8.97, 120.10 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 10 + H ILE 11 OK 100 100 100 100 2.2-2.9 1.8/6082=76, 3.0/6081=73...(15) HG3 GLN 72 - H ILE 11 far 0 84 0 - 7.9-9.3 HB3 ASP 65 - H ILE 11 far 0 100 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 6084 from nnoeabs.peaks (7.04, 8.97, 120.10 ppm; 3.94 A): 2 out of 4 assignments used, quality = 1.00: * QD PHE 10 + H ILE 11 OK 100 100 100 100 3.8-4.3 2.5/6082=71, 2.5/6083=69...(19) HD21 ASN 68 + H ILE 11 OK 42 99 80 53 4.7-11.0 8447/9796=15...(9) HE22 GLN 72 - H ILE 11 far 0 96 0 - 7.1-9.4 QE PHE 40 - H ILE 11 far 0 92 0 - 9.0-10.7 Violated in 7 structures by 0.02 A. Peak 6087 from nnoeabs.peaks (4.57, 8.97, 120.10 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 11 + H ILE 11 OK 100 100 100 100 2.9-2.9 3.0=100 HA ASP 65 - H ILE 11 far 0 88 0 - 7.4-8.6 HA THR 8 - H ILE 11 far 0 87 0 - 9.0-9.3 HB THR 37 - H ILE 11 far 0 90 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 6088 from nnoeabs.peaks (1.63, 8.97, 120.10 ppm; 3.38 A): 1 out of 5 assignments used, quality = 0.99: * HB ILE 11 + H ILE 11 OK 99 100 100 99 3.3-3.7 4.0=62, 2.9/6090=50...(18) HB ILE 28 - H ILE 11 far 0 99 0 - 5.4-6.8 HB2 LEU 55 - H ILE 11 far 0 82 0 - 7.9-9.6 HB3 LYS 13 - H ILE 11 far 0 75 0 - 8.0-9.1 HD2 LYS 58 - H ILE 11 far 0 99 0 - 9.7-12.6 Violated in 13 structures by 0.08 A. Peak 6089 from nnoeabs.peaks (0.85, 8.97, 120.10 ppm; 3.30 A): 2 out of 8 assignments used, quality = 1.00: * QG2 ILE 11 + H ILE 11 OK 100 100 100 100 3.7-4.0 2.1/6088=63, 161=58...(20) QG2 VAL 25 + H ILE 11 OK 89 100 100 89 3.1-4.5 2.1/8756=48, 676=26...(17) QG1 VAL 103 - H ILE 11 far 9 92 10 - 4.7-7.3 QD1 LEU 51 - H ILE 11 far 0 100 0 - 6.0-8.6 QD1 LEU 12 - H ILE 11 far 0 100 0 - 6.0-6.7 QG2 VAL 102 - H ILE 11 far 0 98 0 - 7.9-8.7 QG2 VAL 6 - H ILE 11 far 0 98 0 - 9.2-12.8 QG1 VAL 6 - H ILE 11 far 0 99 0 - 9.7-13.0 Violated in 14 structures by 0.15 A. Peak 6090 from nnoeabs.peaks (1.05, 8.97, 120.10 ppm; 3.59 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 11 + H ILE 11 OK 100 100 100 100 2.4-3.1 2.9/6088=60, 169=56...(21) QG2 THR 33 - H ILE 11 poor 19 75 25 - 4.7-6.0 QG2 THR 8 - H ILE 11 far 0 65 0 - 6.1-6.9 Violated in 0 structures by 0.00 A. Peak 6091 from nnoeabs.peaks (1.42, 8.97, 120.10 ppm; 4.04 A): 2 out of 3 assignments used, quality = 1.00: * HG13 ILE 11 + H ILE 11 OK 100 100 100 100 2.1-2.7 1.8/6090=86, 2.9/6088=73...(22) HB2 LEU 36 + H ILE 11 OK 27 65 65 62 4.9-5.9 8945/8756=26...(9) HG LEU 70 - H ILE 11 far 0 100 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 6092 from nnoeabs.peaks (0.77, 8.97, 120.10 ppm; 3.79 A): 3 out of 9 assignments used, quality = 1.00: * QD1 ILE 11 + H ILE 11 OK 100 100 100 100 3.7-4.1 2.1/6090=74, 187/6088=67...(22) QD2 LEU 36 + H ILE 11 OK 76 87 100 87 3.7-4.8 8238/4.5=36...(17) QG2 VAL 69 + H ILE 11 OK 65 98 70 95 4.7-5.7 9806/6082=42...(14) QG2 ILE 28 - H ILE 11 far 0 96 0 - 5.6-7.2 HB3 LEU 55 - H ILE 11 far 0 100 0 - 8.1-9.7 QD1 ILE 23 - H ILE 11 far 0 98 0 - 8.8-9.6 QG1 VAL 29 - H ILE 11 far 0 97 0 - 9.3-10.3 QG2 ILE 23 - H ILE 11 far 0 63 0 - 9.5-10.2 QD1 ILE 67 - H ILE 11 far 0 68 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 6093 from nnoeabs.peaks (9.16, 8.97, 120.10 ppm; 3.98 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 12 + H ILE 11 OK 100 100 100 100 4.4-4.5 6096/3.0=82, 160/6088=63...(11) H GLN 27 + H ILE 11 OK 93 95 100 98 4.5-5.0 2.9/8065=64...(16) Violated in 19 structures by 0.08 A. Peak 6094 from nnoeabs.peaks (9.16, 9.16, 127.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 12 + H LEU 12 OK 100 100 - 100 Peak 6095 from nnoeabs.peaks (8.97, 9.16, 127.98 ppm; 4.14 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 11 + H LEU 12 OK 100 100 100 100 4.4-4.5 3.0/6096=86, 4.7=71...(11) H ASP 26 + H LEU 12 OK 72 73 100 98 4.1-4.7 10319/3.0=42...(14) H ASN 71 - H LEU 12 far 0 81 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 6096 from nnoeabs.peaks (4.57, 9.16, 127.98 ppm; 2.71 A): 1 out of 2 assignments used, quality = 0.98: * HA ILE 11 + H LEU 12 OK 98 100 100 98 2.5-2.6 152=87, 162/168=35...(12) HA ASP 65 - H LEU 12 far 0 88 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 6097 from nnoeabs.peaks (1.63, 9.16, 127.98 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 11 + H LEU 12 OK 100 100 100 100 2.3-2.6 160=100, 2.1/168=75...(16) HB3 LYS 13 - H LEU 12 far 0 75 0 - 6.3-6.9 HB ILE 28 - H LEU 12 far 0 99 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 6098 from nnoeabs.peaks (0.85, 9.16, 127.98 ppm; 2.98 A): 2 out of 6 assignments used, quality = 1.00: * QG2 ILE 11 + H LEU 12 OK 99 100 100 99 1.9-2.8 168=79, 2.1/160=51...(13) QG2 VAL 25 + H LEU 12 OK 37 100 45 81 4.1-6.5 225=25, 226/3.0=23...(14) QG1 VAL 103 - H LEU 12 poor 16 92 40 43 2.1-5.4 2.1/6104=16, 156/160=10...(8) QG2 VAL 102 - H LEU 12 far 0 98 0 - 4.5-5.2 QD1 LEU 12 - H LEU 12 far 0 100 0 - 4.6-4.7 QD1 LEU 51 - H LEU 12 far 0 100 0 - 6.6-8.2 Violated in 0 structures by 0.00 A. Peak 6099 from nnoeabs.peaks (1.05, 9.16, 127.98 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 11 + H LEU 12 OK 100 100 100 100 4.7-4.9 2.1/6101=74, 2.9/160=71...(11) QG2 THR 33 - H LEU 12 far 0 75 0 - 6.4-7.6 QG2 THR 8 - H LEU 12 far 0 65 0 - 9.7-10.4 Violated in 20 structures by 0.82 A. Peak 6100 from nnoeabs.peaks (1.42, 9.16, 127.98 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 11 + H LEU 12 OK 100 100 100 100 4.4-4.7 1.8/6099=92, 2.1/6101=90...(13) HB2 LEU 36 - H LEU 12 far 0 65 0 - 8.2-9.1 HG LEU 70 - H LEU 12 far 0 100 0 - 9.2-9.9 Violated in 6 structures by 0.01 A. Peak 6101 from nnoeabs.peaks (0.77, 9.16, 127.98 ppm; 3.81 A): 1 out of 6 assignments used, quality = 1.00: * QD1 ILE 11 + H LEU 12 OK 100 100 100 100 4.3-4.5 167/168=76, 187/160=67...(12) QG2 VAL 69 - H LEU 12 far 0 98 0 - 5.7-6.1 QG2 ILE 23 - H LEU 12 far 0 63 0 - 6.9-7.8 QD2 LEU 36 - H LEU 12 far 0 87 0 - 6.9-8.0 QD1 ILE 23 - H LEU 12 far 0 98 0 - 7.1-8.1 QG2 ILE 28 - H LEU 12 far 0 96 0 - 7.9-9.5 Violated in 20 structures by 0.57 A. Peak 6102 from nnoeabs.peaks (4.68, 9.16, 127.98 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 12 + H LEU 12 OK 100 100 100 100 2.9-2.9 3.0=100 HA SER 105 - H LEU 12 far 0 96 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 6103 from nnoeabs.peaks (1.18, 9.16, 127.98 ppm; 3.31 A): 2 out of 4 assignments used, quality = 0.99: * HB2 LEU 12 + H LEU 12 OK 98 100 100 98 3.3-3.5 201=65, 1.8/6104=50...(15) HG2 LYS 13 + H LEU 12 OK 36 73 75 65 4.3-5.4 4.9/6108=22...(12) HG3 LYS 13 - H LEU 12 far 7 73 10 - 4.7-6.6 QD1 LEU 36 - H LEU 12 far 0 75 0 - 9.2-10.0 Violated in 4 structures by 0.01 A. Peak 6104 from nnoeabs.peaks (1.86, 9.16, 127.98 ppm; 3.29 A): 2 out of 3 assignments used, quality = 0.99: * HB3 LEU 12 + H LEU 12 OK 98 100 100 98 2.5-2.7 3.9=60, 1.8/201=55...(15) HB VAL 103 + H LEU 12 OK 43 100 60 72 3.7-5.5 10311/6101=28...(10) HB VAL 76 - H LEU 12 far 0 95 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 6105 from nnoeabs.peaks (1.53, 9.16, 127.98 ppm; 4.40 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 12 + H LEU 12 OK 100 100 100 100 4.1-4.4 2.1/6107=82, 3.0/201=73...(13) QB ALA 73 - H LEU 12 far 0 100 0 - 6.3-6.8 HG LEU 36 - H LEU 12 far 0 61 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 6106 from nnoeabs.peaks (0.85, 9.16, 127.98 ppm; 3.00 A): 2 out of 6 assignments used, quality = 1.00: QG2 ILE 11 + H LEU 12 OK 99 100 100 99 1.9-2.8 168=80, 2.1/160=52...(13) QG2 VAL 25 + H LEU 12 OK 41 100 50 82 4.1-6.5 225=25, 226/3.0=23...(14) QG1 VAL 103 - H LEU 12 poor 15 85 40 44 2.1-5.4 2.1/6104=16, 156/160=10...(8) QG2 VAL 102 - H LEU 12 far 0 100 0 - 4.5-5.2 ! QD1 LEU 12 - H LEU 12 far 0 100 0 - 4.6-4.7 QD1 LEU 51 - H LEU 12 far 0 99 0 - 6.6-8.2 Violated in 0 structures by 0.00 A. Peak 6107 from nnoeabs.peaks (0.63, 9.16, 127.98 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 12 + H LEU 12 OK 100 100 100 100 4.1-4.3 233=74, 2.1/6105=61...(10) Violated in 20 structures by 0.18 A. Peak 6108 from nnoeabs.peaks (8.85, 9.16, 127.98 ppm; 4.48 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 13 + H LEU 12 OK 100 100 100 100 4.0-4.3 4.6=90, 6111/3.0=86...(15) H GLU 101 - H LEU 12 far 0 100 0 - 6.5-8.2 H SER 105 - H LEU 12 far 0 99 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 6109 from nnoeabs.peaks (8.85, 8.85, 126.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 13 + H LYS 13 OK 100 100 - 100 Peak 6110 from nnoeabs.peaks (9.16, 8.85, 126.44 ppm; 5.44 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 12 + H LYS 13 OK 100 100 100 100 4.0-4.3 4.6=100 H GLN 27 - H LYS 13 far 0 95 0 - 7.8-8.4 H TRP 16 - H LYS 13 far 0 97 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 6111 from nnoeabs.peaks (4.68, 8.85, 126.44 ppm; 3.16 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 12 + H LYS 13 OK 100 100 100 100 2.1-2.2 200=96, 3.7/6114=34...(15) HA SER 105 - H LYS 13 far 0 96 0 - 7.7-8.9 HA LEU 36 - H LYS 13 far 0 77 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 6112 from nnoeabs.peaks (1.18, 8.85, 126.44 ppm; 3.96 A): 3 out of 4 assignments used, quality = 1.00: * HB2 LEU 12 + H LYS 13 OK 100 100 100 100 4.0-4.3 3.0/6111=73, 4.5=66...(15) HG2 LYS 13 + H LYS 13 OK 73 73 100 99 2.2-3.8 3.0/6118=59, 4.9=54...(20) HG3 LYS 13 + H LYS 13 OK 73 73 100 99 2.5-4.5 3.0/6118=59, 4.9=54...(17) QD1 LEU 36 - H LYS 13 far 0 75 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 6113 from nnoeabs.peaks (1.86, 8.85, 126.44 ppm; 4.72 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 12 + H LYS 13 OK 100 100 100 100 4.3-4.5 4.5=100 HB VAL 103 + H LYS 13 OK 99 100 100 100 3.6-6.1 10228/2.9=74...(15) HB VAL 76 - H LYS 13 far 0 95 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 6114 from nnoeabs.peaks (1.53, 8.85, 126.44 ppm; 3.73 A): 1 out of 4 assignments used, quality = 0.99: * HG LEU 12 + H LYS 13 OK 99 100 100 99 2.9-3.3 224=80, 3.7/6111=55...(14) QB ALA 73 - H LYS 13 far 0 100 0 - 5.8-6.3 HG LEU 36 - H LYS 13 far 0 61 0 - 8.5-9.8 HG LEU 109 - H LYS 13 far 0 100 0 - 9.9-23.2 Violated in 0 structures by 0.00 A. Peak 6115 from nnoeabs.peaks (0.85, 8.85, 126.44 ppm; 3.21 A): 2 out of 9 assignments used, quality = 1.00: * QD1 LEU 12 + H LYS 13 OK 97 100 100 97 2.8-3.9 232=53, 2.1/6114=51...(15) QG2 VAL 25 + H LYS 13 OK 88 100 95 93 3.5-5.1 232=47, 3.2/10800=36...(12) QG1 VAL 103 - H LYS 13 poor 17 85 20 - 3.0-5.9 QD1 LEU 51 - H LYS 13 far 5 99 5 - 4.5-6.5 QG2 ILE 11 - H LYS 13 far 0 100 0 - 5.3-5.7 QG2 VAL 102 - H LYS 13 far 0 100 0 - 6.0-6.7 HG LEU 15 - H LYS 13 far 0 100 0 - 8.3-10.5 QD1 LEU 109 - H LYS 13 far 0 100 0 - 8.9-17.8 QD1 LEU 17 - H LYS 13 far 0 99 0 - 9.9-11.6 Violated in 9 structures by 0.03 A. Peak 6116 from nnoeabs.peaks (0.63, 8.85, 126.44 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 12 + H LYS 13 OK 100 100 100 100 4.5-4.7 240=96, 2.1/6114=86...(10) Violated in 20 structures by 0.27 A. Peak 6117 from nnoeabs.peaks (5.15, 8.85, 126.44 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 13 + H LYS 13 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 6118 from nnoeabs.peaks (1.31, 8.85, 126.44 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 13 + H LYS 13 OK 100 100 100 100 2.2-3.6 4.0=97, 3.0/274=33...(13) HG12 ILE 28 - H LYS 13 far 0 61 0 - 8.9-11.6 QB ALA 93 - H LYS 13 far 0 100 0 - 9.9-17.1 Violated in 0 structures by 0.00 A. Peak 6119 from nnoeabs.peaks (1.60, 8.85, 126.44 ppm; 4.12 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LYS 13 + H LYS 13 OK 100 100 100 100 2.4-3.7 4.0=100 HB ILE 11 + H LYS 13 OK 71 75 100 95 4.5-4.9 2.1/8739=70, 4.4/6108=40...(12) HG LEU 36 - H LYS 13 far 0 70 0 - 8.5-9.8 HG13 ILE 77 - H LYS 13 far 0 82 0 - 8.6-10.4 HB2 GLN 50 - H LYS 13 far 0 85 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 6120 from nnoeabs.peaks (1.15, 8.85, 126.44 ppm; 3.62 A): 3 out of 6 assignments used, quality = 1.00: * HG2 LYS 13 + H LYS 13 OK 99 100 100 99 2.2-3.8 3.0/6118=49, 274=48...(22) HG3 LYS 13 + H LYS 13 OK 98 100 100 98 2.5-4.5 3.0/6118=49, 285=48...(19) HB2 LEU 12 + H LYS 13 OK 72 73 100 99 4.0-4.3 3.0/6111=63, 3.0/6114=54...(15) HG LEU 51 - H LYS 13 far 0 61 0 - 5.7-8.9 HB VAL 14 - H LYS 13 far 0 84 0 - 5.8-6.5 QD1 LEU 36 - H LYS 13 far 0 100 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 6121 from nnoeabs.peaks (1.15, 8.85, 126.44 ppm; 3.62 A): 3 out of 6 assignments used, quality = 1.00: HG2 LYS 13 + H LYS 13 OK 99 100 100 99 2.2-3.8 3.0/6118=49, 274=48...(22) * HG3 LYS 13 + H LYS 13 OK 98 100 100 98 2.5-4.5 3.0/6118=49, 285=48...(19) HB2 LEU 12 + H LYS 13 OK 72 73 100 99 4.0-4.3 3.0/6111=63, 3.0/6114=54...(15) HG LEU 51 - H LYS 13 far 0 61 0 - 5.7-8.9 HB VAL 14 - H LYS 13 far 0 84 0 - 5.8-6.5 QD1 LEU 36 - H LYS 13 far 0 100 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 6122 from nnoeabs.peaks (1.48, 8.85, 126.44 ppm; 3.75 A): 2 out of 4 assignments used, quality = 1.00: HD3 LYS 13 + H LYS 13 OK 94 100 100 94 2.4-4.9 3.8/6118=44, 3.0/274=29...(15) * HD2 LYS 13 + H LYS 13 OK 94 100 100 94 4.1-5.0 3.8/6118=44, 3.0/285=29...(13) HB2 LEU 36 - H LYS 13 far 0 92 0 - 7.1-8.6 HB3 LEU 51 - H LYS 13 far 0 100 0 - 7.3-8.7 Violated in 19 structures by 0.24 A. Peak 6123 from nnoeabs.peaks (1.48, 8.85, 126.44 ppm; 3.75 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 13 + H LYS 13 OK 94 100 100 94 2.4-4.9 3.8/6118=44, 3.0/274=29...(15) HD2 LYS 13 + H LYS 13 OK 94 100 100 94 4.1-5.0 3.8/6118=44, 3.0/285=29...(13) HB2 LEU 36 - H LYS 13 far 0 92 0 - 7.1-8.6 HB3 LEU 51 - H LYS 13 far 0 100 0 - 7.3-8.7 Violated in 19 structures by 0.24 A. Peak 6126 from nnoeabs.peaks (8.54, 8.85, 126.44 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 14 + H LYS 13 OK 100 100 100 100 4.4-4.6 4.6=100 H ILE 28 - H LYS 13 far 0 85 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 6127 from nnoeabs.peaks (8.54, 8.54, 119.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 14 + H VAL 14 OK 100 100 - 100 Peak 6128 from nnoeabs.peaks (8.85, 8.54, 119.92 ppm; 4.65 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 13 + H VAL 14 OK 100 100 100 100 4.4-4.6 4.6=100 H SER 105 + H VAL 14 OK 97 99 100 99 2.8-4.0 10248=73, 3.6/10803=66...(14) H GLU 101 - H VAL 14 far 0 100 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 6129 from nnoeabs.peaks (5.15, 8.54, 119.92 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 13 + H VAL 14 OK 100 100 100 100 2.1-2.4 3.6=96, 3.0/273=37...(11) Violated in 0 structures by 0.00 A. Peak 6138 from nnoeabs.peaks (5.36, 8.54, 119.92 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 14 + H VAL 14 OK 100 100 100 100 2.9-2.9 3.0=100 HG1 THR 37 - H VAL 14 far 0 100 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 6139 from nnoeabs.peaks (1.12, 8.54, 119.92 ppm; 4.08 A): 3 out of 4 assignments used, quality = 1.00: * HB VAL 14 + H VAL 14 OK 100 100 100 100 2.4-2.9 4.0=100 HG2 LYS 13 + H VAL 14 OK 82 84 100 97 3.8-4.9 3.9/6129=57, 5.0=55...(13) HG3 LYS 13 + H VAL 14 OK 81 84 100 96 3.3-5.2 3.9/6129=57, 5.0=55...(13) HG LEU 51 - H VAL 14 far 0 98 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 6140 from nnoeabs.peaks (0.50, 8.54, 119.92 ppm; 4.35 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 14 + H VAL 14 OK 100 100 100 100 3.0-3.7 4.0=100 QD2 LEU 51 - H VAL 14 far 0 85 0 - 6.9-8.7 HG12 ILE 77 - H VAL 14 far 0 100 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 6141 from nnoeabs.peaks (0.95, 8.54, 119.92 ppm; 4.50 A): 3 out of 4 assignments used, quality = 1.00: * QG1 VAL 14 + H VAL 14 OK 100 100 100 100 3.4-3.9 4.0=100 QG1 VAL 76 + H VAL 14 OK 93 100 100 94 5.0-5.9 10930/4.0=71, 356/352=39...(7) HB2 LEU 15 + H VAL 14 OK 55 99 100 56 5.0-5.8 6148/4.6=26...(7) QG1 VAL 25 - H VAL 14 far 0 82 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 6142 from nnoeabs.peaks (8.89, 8.54, 119.92 ppm; 4.84 A): 3 out of 4 assignments used, quality = 1.00: * H LEU 15 + H VAL 14 OK 100 100 100 100 3.9-4.3 4.6=100 H SER 105 + H VAL 14 OK 78 79 100 99 2.8-4.0 3.6/10803=70, 10248=66...(14) H ALA 24 + H VAL 14 OK 75 82 100 92 4.5-5.0 10317/3.0=38...(11) H GLU 101 - H VAL 14 far 0 59 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 6143 from nnoeabs.peaks (8.89, 8.89, 126.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 15 + H LEU 15 OK 100 100 - 100 Peak 6145 from nnoeabs.peaks (5.36, 8.89, 126.92 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 14 + H LEU 15 OK 100 100 100 100 2.1-2.2 3.6=100 HG1 THR 37 - H LEU 15 far 0 100 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 6146 from nnoeabs.peaks (1.12, 8.89, 126.92 ppm; 4.71 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 14 + H LEU 15 OK 100 100 100 100 4.3-4.5 4.6=100 HG3 LYS 13 - H LEU 15 far 0 84 0 - 6.3-8.3 HG2 LYS 13 - H LEU 15 far 0 84 0 - 7.1-8.2 HG LEU 51 - H LEU 15 far 0 98 0 - 9.5-12.6 HB2 LEU 51 - H LEU 15 far 0 93 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 6147 from nnoeabs.peaks (0.50, 8.89, 126.92 ppm; 5.09 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 14 + H LEU 15 OK 100 100 100 100 3.3-4.1 4.2=100 QD2 LEU 51 - H LEU 15 far 0 85 0 - 7.1-8.8 HG12 ILE 77 - H LEU 15 far 0 100 0 - 7.1-8.1 Violated in 0 structures by 0.00 A. Peak 6148 from nnoeabs.peaks (0.95, 8.89, 126.92 ppm; 3.97 A): 2 out of 4 assignments used, quality = 1.00: HB2 LEU 15 + H LEU 15 OK 99 99 100 100 2.1-2.7 4.0=96, 3.0/6152=42...(14) * QG1 VAL 14 + H LEU 15 OK 99 100 100 99 2.4-3.1 4.2=85, 2.1/357=43...(14) QG1 VAL 76 - H LEU 15 poor 20 100 20 - 5.2-6.6 QG1 VAL 25 - H LEU 15 far 0 82 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 6149 from nnoeabs.peaks (4.96, 8.89, 126.92 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 15 + H LEU 15 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6150 from nnoeabs.peaks (0.96, 8.89, 126.92 ppm; 3.97 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 15 + H LEU 15 OK 100 100 100 100 2.1-2.7 4.0=96, 3.0/6152=42...(14) QG1 VAL 14 + H LEU 15 OK 98 99 100 99 2.4-3.1 4.2=85, 2.1/357=43...(14) QG1 VAL 76 - H LEU 15 poor 19 96 20 - 5.2-6.6 QG1 VAL 25 - H LEU 15 far 0 94 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 6151 from nnoeabs.peaks (1.23, 8.89, 126.92 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 15 + H LEU 15 OK 100 100 100 100 2.8-3.5 4.0=100 HG13 ILE 23 - H LEU 15 far 10 100 10 - 6.0-6.7 Violated in 0 structures by 0.00 A. Peak 6152 from nnoeabs.peaks (0.84, 8.89, 126.92 ppm; 3.63 A): 2 out of 11 assignments used, quality = 0.95: * HG LEU 15 + H LEU 15 OK 91 100 100 91 3.7-4.7 5.0=38, 2.1/404=34...(12) QG2 ILE 23 + H LEU 15 OK 49 61 100 80 3.6-4.1 3.2/8829=34...(10) QD1 LEU 17 - H LEU 15 poor 20 100 20 - 4.8-6.2 QD2 LEU 17 - H LEU 15 far 0 100 0 - 5.6-6.7 QD1 LEU 12 - H LEU 15 far 0 100 0 - 5.9-7.1 QD1 LEU 51 - H LEU 15 far 0 96 0 - 6.8-9.9 QG1 VAL 103 - H LEU 15 far 0 77 0 - 7.0-9.6 QG2 VAL 102 - H LEU 15 far 0 100 0 - 7.8-8.5 QD1 LEU 109 - H LEU 15 far 0 100 0 - 8.0-17.2 QG2 VAL 25 - H LEU 15 far 0 100 0 - 8.3-9.9 QG2 ILE 11 - H LEU 15 far 0 99 0 - 9.9-10.8 Violated in 7 structures by 0.03 A. Peak 6155 from nnoeabs.peaks (9.17, 8.89, 126.92 ppm; 5.36 A): 1 out of 3 assignments used, quality = 1.00: * H TRP 16 + H LEU 15 OK 100 100 100 100 4.3-4.5 4.6=100 HE1 TRP 80 - H LEU 15 far 0 81 0 - 7.7-10.1 H LEU 12 - H LEU 15 far 0 97 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 6156 from nnoeabs.peaks (9.17, 9.17, 129.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TRP 16 + H TRP 16 OK 100 100 - 100 Peak 6157 from nnoeabs.peaks (8.89, 9.17, 129.32 ppm; 6.00 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 15 + H TRP 16 OK 100 100 100 100 4.3-4.5 4.6=100 H SER 105 + H TRP 16 OK 78 79 100 99 3.9-6.1 10733=78, 10249/3.6=53...(13) H ALA 24 - H TRP 16 far 0 82 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 6158 from nnoeabs.peaks (4.96, 9.17, 129.32 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 15 + H TRP 16 OK 100 100 100 100 2.1-2.2 3.6=100 Violated in 0 structures by 0.00 A. Peak 6159 from nnoeabs.peaks (0.96, 9.17, 129.32 ppm; 4.47 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 15 + H TRP 16 OK 99 100 100 99 4.4-4.6 4.6=92, 3.1/411=63...(10) QG1 VAL 14 + H TRP 16 OK 98 99 100 99 3.4-4.0 8833/2.9=70, 8832/4.0=45...(15) QG1 VAL 76 - H TRP 16 far 0 96 0 - 6.5-8.3 Violated in 0 structures by 0.00 A. Peak 6161 from nnoeabs.peaks (0.84, 9.17, 129.32 ppm; 4.79 A): 3 out of 8 assignments used, quality = 1.00: * HG LEU 15 + H TRP 16 OK 95 100 100 95 3.0-5.1 2.1/411=83, 6152/4.6=39...(8) QD2 LEU 17 + H TRP 16 OK 95 100 100 95 4.3-5.7 8845=50, 10210/4.9=29...(11) QD1 LEU 17 + H TRP 16 OK 75 100 80 94 5.5-6.7 2.1/8845=40, 474/4.6=33...(12) QD1 LEU 109 - H TRP 16 far 5 100 5 - 5.8-15.3 QG2 ILE 23 - H TRP 16 far 0 61 0 - 6.7-7.3 QG1 VAL 103 - H TRP 16 far 0 77 0 - 7.6-11.0 QD1 LEU 12 - H TRP 16 far 0 100 0 - 9.2-10.2 QG2 VAL 102 - H TRP 16 far 0 100 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 6163 from nnoeabs.peaks (0.44, 9.17, 129.32 ppm; 5.12 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 15 + H TRP 16 OK 100 100 100 100 2.2-4.5 4.9=100 Violated in 0 structures by 0.00 A. Peak 6165 from nnoeabs.peaks (3.13, 9.17, 129.32 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 16 + H TRP 16 OK 100 100 100 100 2.2-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 6166 from nnoeabs.peaks (3.78, 9.17, 129.32 ppm; 4.25 A): 2 out of 4 assignments used, quality = 1.00: * HB3 TRP 16 + H TRP 16 OK 100 100 100 100 2.1-3.0 4.0=100 HB3 SER 105 + H TRP 16 OK 43 70 80 76 4.5-6.1 3.9/10733=37...(9) HB2 SER 105 - H TRP 16 poor 18 71 35 70 4.7-7.3 3.9/10733=37...(8) HA TRP 80 - H TRP 16 far 0 100 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 6173 from nnoeabs.peaks (6.92, 6.92, 124.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 17 + H LEU 17 OK 100 100 - 100 Peak 6175 from nnoeabs.peaks (4.71, 6.92, 124.25 ppm; 3.98 A): 1 out of 3 assignments used, quality = 1.00: * HA TRP 16 + H LEU 17 OK 100 100 100 100 2.1-2.2 3.6=100 HA ILE 90 - H LEU 17 far 0 79 0 - 6.3-12.8 HA ASN 108 - H LEU 17 far 0 91 0 - 7.6-19.8 Violated in 0 structures by 0.00 A. Peak 6183 from nnoeabs.peaks (5.05, 6.92, 124.25 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 17 + H LEU 17 OK 100 100 100 100 2.8-2.9 3.0=100 HA PHE 40 - H LEU 17 far 0 85 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 6186 from nnoeabs.peaks (1.38, 6.92, 124.25 ppm; 4.59 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 17 + H LEU 17 OK 100 100 100 100 2.7-3.3 466=68, 446/3.0=61...(15) HG3 LYS 84 - H LEU 17 far 0 99 0 - 7.8-12.7 HG LEU 83 - H LEU 17 far 0 73 0 - 8.9-10.9 HD3 LYS 84 - H LEU 17 far 0 98 0 - 9.1-13.1 HB2 LYS 88 - H LEU 17 far 0 99 0 - 9.6-14.7 Violated in 0 structures by 0.00 A. Peak 6187 from nnoeabs.peaks (0.84, 6.92, 124.25 ppm; 4.23 A): 2 out of 7 assignments used, quality = 1.00: * QD1 LEU 17 + H LEU 17 OK 100 100 100 100 3.4-4.2 4.8=69, 475/3.0=67...(20) QD2 LEU 17 + H LEU 17 OK 100 100 100 100 3.5-4.2 483/3.0=79, 4.8=69...(17) HG LEU 15 - H LEU 17 far 5 100 5 - 5.3-7.2 QG2 ILE 23 - H LEU 17 far 0 71 0 - 6.7-7.2 QD1 LEU 109 - H LEU 17 far 0 100 0 - 7.6-18.2 HB2 LYS 84 - H LEU 17 far 0 100 0 - 9.3-12.2 QD1 LEU 12 - H LEU 17 far 0 99 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 6188 from nnoeabs.peaks (0.84, 6.92, 124.25 ppm; 4.23 A): 2 out of 7 assignments used, quality = 1.00: * QD2 LEU 17 + H LEU 17 OK 100 100 100 100 3.5-4.2 483/3.0=79, 4.8=69...(17) QD1 LEU 17 + H LEU 17 OK 99 100 100 100 3.4-4.2 4.8=69, 475/3.0=66...(20) HG LEU 15 - H LEU 17 far 5 100 5 - 5.3-7.2 QG2 ILE 23 - H LEU 17 far 0 57 0 - 6.7-7.2 QD1 LEU 109 - H LEU 17 far 0 100 0 - 7.6-18.2 HB2 LYS 84 - H LEU 17 far 0 100 0 - 9.3-12.2 QD1 LEU 12 - H LEU 17 far 0 100 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 6190 from nnoeabs.peaks (8.40, 8.40, 118.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ASP 18 + H ASP 18 OK 100 100 - 100 H ASP 53 + H ASP 53 OK 85 85 - 100 Peak 6192 from nnoeabs.peaks (5.05, 8.40, 118.06 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 17 + H ASP 18 OK 100 100 100 100 2.4-2.7 3.6=100 Violated in 0 structures by 0.00 A. Peak 6193 from nnoeabs.peaks (1.86, 8.40, 118.06 ppm; 5.19 A): 3 out of 7 assignments used, quality = 1.00: * HB2 LEU 17 + H ASP 18 OK 100 100 100 100 1.9-2.3 4.6=100 HB3 GLU 56 + H ASP 53 OK 71 72 100 99 5.1-6.6 1718/3.0=71, ~1710=63...(8) HG3 GLU 56 + H ASP 53 OK 45 53 85 99 3.8-6.8 ~9528=53, 9529/3.0=50...(10) HB2 GLN 89 - H ASP 18 far 0 100 0 - 6.9-13.9 HB2 GLU 110 - H ASP 18 far 0 73 0 - 7.9-28.3 HB3 GLU 110 - H ASP 18 far 0 77 0 - 8.0-26.6 HB3 ARG 44 - H ASP 18 far 0 84 0 - 9.4-13.4 Violated in 0 structures by 0.00 A. Peak 6194 from nnoeabs.peaks (2.36, 8.40, 118.06 ppm; 4.69 A): 4 out of 6 assignments used, quality = 1.00: * HB3 LEU 17 + H ASP 18 OK 100 100 100 100 3.2-3.7 4.6=100 HG2 GLU 54 + H ASP 53 OK 78 85 100 92 5.7-6.1 1639/6680=74...(6) HG2 GLU 56 + H ASP 53 OK 77 78 100 99 4.2-5.7 9528/3.0=53, ~9529=48...(14) HG2 GLN 50 + H ASP 53 OK 23 69 45 76 5.8-7.4 3.9/1398=57...(3) HG3 GLN 19 - H ASP 18 poor 14 75 50 38 4.4-7.1 8544/3.9=24, ~2005=7...(4) HB2 PHE 41 - H ASP 18 far 0 91 0 - 7.0-11.9 Violated in 0 structures by 0.00 A. Peak 6195 from nnoeabs.peaks (1.38, 8.40, 118.06 ppm; 3.75 A): 2 out of 5 assignments used, quality = 0.98: HB3 LYS 52 + H ASP 53 OK 87 88 100 99 2.2-4.1 1.8/6662=61, 1527=59...(15) * HG LEU 17 + H ASP 18 OK 85 100 100 85 4.4-4.7 446/3.6=38, 6186/4.6=30...(7) HG3 LYS 84 - H ASP 18 far 0 99 0 - 8.1-13.0 HD3 LYS 84 - H ASP 18 far 0 98 0 - 8.2-14.0 HD3 LYS 58 - H ASP 53 far 0 78 0 - 8.5-11.4 Violated in 4 structures by 0.01 A. Peak 6196 from nnoeabs.peaks (0.84, 8.40, 118.06 ppm; 4.36 A): 3 out of 10 assignments used, quality = 1.00: QD2 LEU 17 + H ASP 18 OK 98 100 100 99 2.4-3.3 483/3.6=72, 4.9=72...(8) * QD1 LEU 17 + H ASP 18 OK 98 100 100 98 3.6-4.3 4.9=72, 475/3.6=62...(7) QD1 LEU 51 + H ASP 53 OK 70 79 100 89 4.7-5.8 6643/6653=51...(9) QG2 VAL 25 - H ASP 53 far 0 89 0 - 6.1-7.8 QD1 LEU 109 - H ASP 18 far 0 100 0 - 6.7-19.1 QD1 ILE 67 - H ASP 53 far 0 57 0 - 7.1-10.8 HG LEU 15 - H ASP 18 far 0 100 0 - 7.4-9.7 QD1 LEU 12 - H ASP 53 far 0 89 0 - 8.2-9.2 QG2 ILE 23 - H ASP 18 far 0 71 0 - 9.9-10.6 HB2 LYS 84 - H ASP 18 far 0 100 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 6197 from nnoeabs.peaks (0.84, 8.40, 118.06 ppm; 4.36 A): 3 out of 9 assignments used, quality = 1.00: * QD2 LEU 17 + H ASP 18 OK 99 100 100 99 2.4-3.3 483/3.6=72, 4.9=72...(8) QD1 LEU 17 + H ASP 18 OK 97 100 100 98 3.6-4.3 4.9=72, 475/3.6=61...(7) QD1 LEU 51 + H ASP 53 OK 79 86 100 91 4.7-5.8 6643/6653=59...(9) QG2 VAL 25 - H ASP 53 far 0 92 0 - 6.1-7.8 QD1 LEU 109 - H ASP 18 far 0 100 0 - 6.7-19.1 HG LEU 15 - H ASP 18 far 0 100 0 - 7.4-9.7 QD1 LEU 12 - H ASP 53 far 0 92 0 - 8.2-9.2 QG2 ILE 23 - H ASP 18 far 0 57 0 - 9.9-10.6 HB2 LYS 84 - H ASP 18 far 0 100 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 6199 from nnoeabs.peaks (2.75, 8.40, 118.06 ppm; 4.32 A): 2 out of 4 assignments used, quality = 1.00: * HB2 ASP 18 + H ASP 18 OK 100 100 100 100 2.1-2.5 3.9=100 HB3 ASP 18 + H ASP 18 OK 100 100 100 100 2.9-3.3 3.9=100 HB2 ASN 108 - H ASP 18 far 0 73 0 - 7.2-24.3 HB2 TRP 48 - H ASP 53 far 0 51 0 - 7.4-9.0 Violated in 0 structures by 0.00 A. Peak 6200 from nnoeabs.peaks (2.74, 8.40, 118.06 ppm; 4.32 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ASP 18 + H ASP 18 OK 100 100 100 100 2.9-3.3 3.9=100 HB2 ASP 18 + H ASP 18 OK 100 100 100 100 2.1-2.5 3.9=100 HB2 ASN 108 - H ASP 18 far 0 68 0 - 7.2-24.3 Violated in 0 structures by 0.00 A. Peak 6215 from nnoeabs.peaks (7.63, 7.63, 113.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE21 GLN 19 + HE21 GLN 19 OK 100 100 - 100 HD21 ASN 20 + HD21 ASN 20 OK 99 99 - 100 Peak 6217 from nnoeabs.peaks (4.50, 7.63, 113.29 ppm; 4.84 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 19 + HE21 GLN 19 OK 98 100 100 98 2.5-5.6 5.1=84, 533/3.5=50...(7) HA GLN 19 + HD21 ASN 20 OK 94 99 100 95 3.7-6.3 ~8858=46, ~8857=45...(8) HA GLN 89 - HE21 GLN 19 far 0 100 0 - 7.8-15.0 HA LYS 88 - HE21 GLN 19 far 0 100 0 - 9.6-18.0 Violated in 0 structures by 0.00 A. Peak 6218 from nnoeabs.peaks (2.26, 7.63, 113.29 ppm; 4.36 A): 2 out of 6 assignments used, quality = 1.00: * HB2 GLN 19 + HE21 GLN 19 OK 99 100 100 99 1.9-5.2 4.5=90, 543/3.5=47...(8) HB2 GLN 19 + HD21 ASN 20 OK 97 99 100 98 2.3-5.1 8857/1.7=59, 520=50...(11) HG2 GLN 89 - HE21 GLN 19 far 5 96 5 - 5.7-16.8 HG3 GLN 89 - HE21 GLN 19 far 4 84 5 - 5.4-17.1 HG2 GLN 89 - HD21 ASN 20 far 0 94 0 - 8.2-18.9 HG3 GLN 89 - HD21 ASN 20 far 0 82 0 - 9.5-18.2 Violated in 0 structures by 0.00 A. Peak 6219 from nnoeabs.peaks (1.98, 7.63, 113.29 ppm; 4.89 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLN 19 + HE21 GLN 19 OK 100 100 100 100 2.7-4.7 4.5=100 HB3 GLN 19 + HD21 ASN 20 OK 98 99 100 99 2.2-5.4 8858/1.7=76, ~8857=58...(10) HB3 GLN 89 - HE21 GLN 19 far 0 84 0 - 7.6-15.5 HG13 ILE 90 - HE21 GLN 19 far 0 84 0 - 8.3-19.7 HB ILE 90 - HE21 GLN 19 far 0 100 0 - 8.9-18.1 Violated in 0 structures by 0.00 A. Peak 6220 from nnoeabs.peaks (2.42, 7.63, 113.29 ppm; 3.54 A): 4 out of 6 assignments used, quality = 1.00: * HG2 GLN 19 + HE21 GLN 19 OK 100 100 100 100 2.1-3.7 3.5=100 HB3 ASN 20 + HD21 ASN 20 OK 88 88 100 100 2.2-4.1 3.5=100 HG3 GLN 19 + HE21 GLN 19 OK 75 75 100 100 2.1-4.1 3.5=100 HG2 GLN 19 + HD21 ASN 20 OK 36 99 45 81 4.3-7.3 ~8858=23, ~8857=23...(11) HG3 GLN 19 - HD21 ASN 20 poor 17 73 30 79 4.4-7.0 ~8858=23, ~8857=23...(11) HB3 ASN 20 - HE21 GLN 19 far 9 90 10 - 4.9-9.8 Violated in 0 structures by 0.00 A. Peak 6221 from nnoeabs.peaks (2.39, 7.63, 113.29 ppm; 3.54 A): 4 out of 9 assignments used, quality = 1.00: * HG3 GLN 19 + HE21 GLN 19 OK 100 100 100 100 2.1-4.1 3.5=100 HG2 GLN 19 + HE21 GLN 19 OK 75 75 100 100 2.1-3.7 3.5=100 HG2 GLN 19 + HD21 ASN 20 OK 26 73 45 77 4.3-7.3 ~8858=23, ~8857=22...(10) HG3 GLN 19 + HD21 ASN 20 OK 24 99 30 81 4.4-7.0 ~8858=23, ~8857=22...(11) HB3 LEU 17 - HD21 ASN 20 poor 9 73 30 41 3.7-8.2 8541/5.7=14, ~8595=11...(5) HB2 PHE 41 - HD21 ASN 20 far 5 98 5 - 4.5-9.8 HB3 LEU 17 - HE21 GLN 19 far 0 75 0 - 5.2-9.2 HB2 PHE 41 - HE21 GLN 19 far 0 99 0 - 7.1-16.3 HB2 GLN 81 - HD21 ASN 20 far 0 62 0 - 8.8-13.9 Violated in 0 structures by 0.00 A. Peak 6222 from nnoeabs.peaks (6.94, 7.63, 113.29 ppm; 2.40 A): 1 out of 8 assignments used, quality = 1.00: * HE22 GLN 19 + HE21 GLN 19 OK 100 100 100 100 1.7-1.7 1.7=100 QE PHE 41 - HD21 ASN 20 far 4 73 5 - 3.1-9.0 QD PHE 41 - HD21 ASN 20 far 3 66 5 - 2.6-7.2 HE22 GLN 19 - HD21 ASN 20 far 0 99 0 - 4.0-9.3 QE PHE 41 - HE21 GLN 19 far 0 75 0 - 5.1-12.7 QD PHE 41 - HE21 GLN 19 far 0 68 0 - 5.4-12.6 H LEU 17 - HD21 ASN 20 far 0 95 0 - 6.0-10.2 H LEU 17 - HE21 GLN 19 far 0 97 0 - 7.4-10.2 Violated in 0 structures by 0.00 A. Peak 6223 from nnoeabs.peaks (6.94, 6.94, 113.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 19 + HE22 GLN 19 OK 100 100 - 100 Peak 6226 from nnoeabs.peaks (2.26, 6.94, 113.29 ppm; 6.00 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLN 19 + HE22 GLN 19 OK 100 100 100 100 1.9-5.3 4.5=100 HG2 GLN 89 - HE22 GLN 19 poor 19 96 20 - 5.3-18.4 HG3 GLN 89 - HE22 GLN 19 far 13 84 15 - 5.2-17.9 Violated in 0 structures by 0.00 A. Peak 6227 from nnoeabs.peaks (1.98, 6.94, 113.29 ppm; 6.00 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLN 19 + HE22 GLN 19 OK 100 100 100 100 3.2-5.3 4.5=100 HB3 GLN 89 - HE22 GLN 19 far 4 84 5 - 6.8-17.1 HG13 ILE 90 - HE22 GLN 19 far 0 84 0 - 7.6-19.7 HB ILE 90 - HE22 GLN 19 far 0 100 0 - 7.9-18.3 Violated in 0 structures by 0.00 A. Peak 6228 from nnoeabs.peaks (2.42, 6.94, 113.29 ppm; 4.00 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLN 19 + HE22 GLN 19 OK 100 100 100 100 2.1-4.1 3.5=100 HG3 GLN 19 + HE22 GLN 19 OK 75 75 100 100 3.3-4.1 3.5=100 HB3 ASN 20 - HE22 GLN 19 far 4 90 5 - 4.7-9.9 Violated in 0 structures by 0.00 A. Peak 6229 from nnoeabs.peaks (2.39, 6.94, 113.29 ppm; 3.89 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLN 19 + HE22 GLN 19 OK 100 100 100 100 3.3-4.1 3.5=100 HG2 GLN 19 + HE22 GLN 19 OK 75 75 100 100 2.1-4.1 3.5=100 HB3 LEU 17 - HE22 GLN 19 far 4 75 5 - 5.2-10.0 HB2 PHE 41 - HE22 GLN 19 far 0 99 0 - 5.8-15.9 Violated in 0 structures by 0.00 A. Peak 6230 from nnoeabs.peaks (7.63, 6.94, 113.29 ppm; 2.44 A): 1 out of 4 assignments used, quality = 1.00: * HE21 GLN 19 + HE22 GLN 19 OK 100 100 100 100 1.7-1.7 1.7=100 HD21 ASN 20 - HE22 GLN 19 far 0 100 0 - 4.0-9.3 H LYS 84 - HE22 GLN 19 far 0 82 0 - 8.7-15.0 H ARG 44 - HE22 GLN 19 far 0 63 0 - 9.0-14.8 Violated in 0 structures by 0.00 A. Peak 6231 from nnoeabs.peaks (7.31, 7.31, 113.99 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ASN 20 + H ASN 20 OK 100 100 - 100 HE22 GLN 81 + HE22 GLN 81 OK 38 38 - 100 Peak 6233 from nnoeabs.peaks (4.50, 7.31, 113.99 ppm; 3.60 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 19 + H ASN 20 OK 100 100 100 100 3.1-3.6 3.6=100 HA GLN 19 - HE22 GLN 81 far 0 48 0 - 7.2-14.6 HA GLN 89 - H ASN 20 far 0 100 0 - 8.4-15.0 Violated in 0 structures by 0.00 A. Peak 6234 from nnoeabs.peaks (2.26, 7.31, 113.99 ppm; 3.74 A): 1 out of 7 assignments used, quality = 0.95: * HB2 GLN 19 + H ASN 20 OK 95 100 100 95 1.9-3.8 4.6=54, 1.8/531=54...(13) HG3 GLN 89 - H ASN 20 far 0 84 0 - 6.9-16.6 HG2 GLN 89 - H ASN 20 far 0 96 0 - 7.1-16.4 HG2 GLN 86 - HE22 GLN 81 far 0 37 0 - 8.8-12.8 HB2 GLN 19 - HE22 GLN 81 far 0 48 0 - 9.0-15.8 HG3 GLN 89 - HE22 GLN 81 far 0 34 0 - 9.7-20.0 HG2 GLN 89 - HE22 GLN 81 far 0 42 0 - 10.0-19.1 Violated in 2 structures by 0.01 A. Peak 6235 from nnoeabs.peaks (1.98, 7.31, 113.99 ppm; 4.61 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLN 19 + H ASN 20 OK 100 100 100 100 2.4-4.5 4.6=100 HB3 GLN 19 - HE22 GLN 81 far 0 48 0 - 7.9-15.1 HB3 GLN 89 - H ASN 20 far 0 84 0 - 8.5-16.0 HB ILE 90 - H ASN 20 far 0 100 0 - 8.9-16.7 Violated in 0 structures by 0.00 A. Peak 6236 from nnoeabs.peaks (2.42, 7.31, 113.99 ppm; 3.46 A): 3 out of 6 assignments used, quality = 0.98: * HG2 GLN 19 + H ASN 20 OK 83 100 90 92 3.8-5.1 3.0/6234=48, 3.0/531=37...(11) HB3 ASN 20 + H ASN 20 OK 82 90 100 92 2.3-4.0 1.8/6241=63, 4.1=62...(9) HG3 GLN 19 + H ASN 20 OK 44 75 65 91 3.8-5.7 3.0/6234=48, 3.0/531=37...(9) HB3 ASN 20 - HE22 GLN 81 far 0 38 0 - 8.1-14.7 HG3 GLN 19 - HE22 GLN 81 far 0 30 0 - 9.6-16.9 HG2 GLN 19 - HE22 GLN 81 far 0 48 0 - 9.7-17.3 Violated in 3 structures by 0.03 A. Peak 6237 from nnoeabs.peaks (2.39, 7.31, 113.99 ppm; 3.37 A): 3 out of 8 assignments used, quality = 0.94: HB3 LEU 17 + H ASN 20 OK 65 75 100 86 2.6-4.6 1.8/8115=54...(6) HG2 GLN 19 + H ASN 20 OK 60 75 90 89 3.8-5.1 3.0/6234=46, 3.0/531=35...(10) * HG3 GLN 19 + H ASN 20 OK 58 100 65 90 3.8-5.7 3.0/6234=46, 3.0/531=35...(9) HB2 GLN 81 - HE22 GLN 81 poor 19 24 80 - 2.0-5.2 HB2 PHE 41 - H ASN 20 far 0 99 0 - 5.4-10.9 HB2 GLN 81 - H ASN 20 far 0 63 0 - 9.2-14.1 HG3 GLN 19 - HE22 GLN 81 far 0 48 0 - 9.6-16.9 HG2 GLN 19 - HE22 GLN 81 far 0 30 0 - 9.7-17.3 Violated in 11 structures by 0.12 A. Peak 6239 from nnoeabs.peaks (6.94, 7.31, 113.99 ppm; 6.00 A): 4 out of 4 assignments used, quality = 1.00: * HE22 GLN 19 + H ASN 20 OK 100 100 100 100 3.4-6.5 4.5/6234=85, 4.5/531=77...(8) H LEU 17 + H ASN 20 OK 97 97 100 100 4.3-6.6 4.0/8115=88, 4.0/8541=79...(9) QD PHE 41 + H ASN 20 OK 61 68 100 90 4.9-7.5 8112/6241=50...(8) QE PHE 41 + H ASN 20 OK 50 75 90 73 3.8-8.1 10406/4.1=59...(3) Violated in 0 structures by 0.00 A. Peak 6240 from nnoeabs.peaks (5.11, 7.31, 113.99 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 20 + H ASN 20 OK 100 100 100 100 2.8-2.9 3.0=100 HA ASN 20 - HE22 GLN 81 far 0 48 0 - 6.2-11.7 Violated in 0 structures by 0.00 A. Peak 6241 from nnoeabs.peaks (2.21, 7.31, 113.99 ppm; 3.79 A): 1 out of 6 assignments used, quality = 0.95: * HB2 ASN 20 + H ASN 20 OK 95 100 100 95 2.5-3.9 4.1=81, 1.8/6242=43...(7) HG3 GLN 89 - H ASN 20 far 0 84 0 - 6.9-16.6 HG2 GLN 89 - H ASN 20 far 0 65 0 - 7.1-16.4 HB2 ASN 20 - HE22 GLN 81 far 0 48 0 - 8.3-14.2 HG3 GLN 89 - HE22 GLN 81 far 0 34 0 - 9.7-20.0 HG2 GLN 89 - HE22 GLN 81 far 0 25 0 - 10.0-19.1 Violated in 7 structures by 0.01 A. Peak 6242 from nnoeabs.peaks (2.45, 7.31, 113.99 ppm; 3.61 A): 2 out of 4 assignments used, quality = 0.99: * HB3 ASN 20 + H ASN 20 OK 95 100 100 95 2.3-4.0 4.1=70, 1.8/6241=68...(9) HG2 GLN 19 + H ASN 20 OK 80 90 95 94 3.8-5.1 3.0/6234=53, 3.0/531=41...(11) HB3 ASN 20 - HE22 GLN 81 far 0 48 0 - 8.1-14.7 HG2 GLN 19 - HE22 GLN 81 far 0 38 0 - 9.7-17.3 Violated in 3 structures by 0.01 A. Peak 6245 from nnoeabs.peaks (8.68, 7.31, 113.99 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 21 + H ASN 20 OK 100 100 100 100 4.2-4.5 4.6=100 H VAL 21 - HE22 GLN 81 far 0 48 0 - 7.3-12.4 Violated in 0 structures by 0.00 A. Peak 6246 from nnoeabs.peaks (7.63, 7.63, 113.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD21 ASN 20 + HD21 ASN 20 OK 100 100 - 100 HE21 GLN 19 + HE21 GLN 19 OK 99 99 - 100 Peak 6247 from nnoeabs.peaks (7.31, 7.63, 113.39 ppm; 6.00 A): 2 out of 8 assignments used, quality = 1.00: * H ASN 20 + HD21 ASN 20 OK 100 100 100 100 1.9-4.8 5.7=100 H ASN 20 + HE21 GLN 19 OK 99 99 100 100 3.1-6.5 6234/4.5=85, 531/4.5=77...(11) HE3 TRP 80 - HD21 ASN 20 far 5 99 5 - 6.7-10.3 HE22 GLN 81 - HD21 ASN 20 far 4 90 5 - 6.9-14.9 HH2 TRP 42 - HD21 ASN 20 far 0 68 0 - 7.8-13.4 HE3 TRP 80 - HE21 GLN 19 far 0 98 0 - 8.0-14.1 HZ3 TRP 42 - HD21 ASN 20 far 0 85 0 - 8.7-13.4 HE22 GLN 81 - HE21 GLN 19 far 0 88 0 - 9.9-18.9 Violated in 0 structures by 0.00 A. Peak 6249 from nnoeabs.peaks (2.21, 7.63, 113.39 ppm; 4.32 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ASN 20 + HD21 ASN 20 OK 100 100 100 100 2.1-3.7 3.5=100 HB2 ASN 20 - HE21 GLN 19 far 5 99 5 - 5.1-9.8 HG3 GLN 89 - HE21 GLN 19 far 4 82 5 - 5.4-17.1 HG2 GLN 89 - HE21 GLN 19 far 3 64 5 - 5.7-16.8 HG2 GLN 89 - HD21 ASN 20 far 0 65 0 - 8.2-18.9 HG3 GLN 89 - HD21 ASN 20 far 0 84 0 - 9.5-18.2 Violated in 0 structures by 0.00 A. Peak 6250 from nnoeabs.peaks (2.45, 7.63, 113.39 ppm; 3.82 A): 3 out of 4 assignments used, quality = 1.00: * HB3 ASN 20 + HD21 ASN 20 OK 100 100 100 100 2.2-4.1 3.5=100 HG2 GLN 19 + HE21 GLN 19 OK 88 88 100 100 2.1-3.7 3.5=100 HG2 GLN 19 + HD21 ASN 20 OK 39 90 50 86 4.3-7.3 ~8858=27, ~8857=27...(10) HB3 ASN 20 - HE21 GLN 19 far 10 99 10 - 4.9-9.8 Violated in 0 structures by 0.00 A. Peak 6251 from nnoeabs.peaks (6.53, 7.63, 113.39 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 20 + HD21 ASN 20 OK 100 100 100 100 1.7-1.7 1.7=100 HD22 ASN 20 - HE21 GLN 19 poor 20 99 20 - 3.3-9.4 Violated in 0 structures by 0.00 A. Peak 6252 from nnoeabs.peaks (6.53, 6.53, 113.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 20 + HD22 ASN 20 OK 100 100 - 100 Peak 6255 from nnoeabs.peaks (2.21, 6.53, 113.39 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 20 + HD22 ASN 20 OK 100 100 100 100 2.7-4.1 3.5=100 HG2 GLN 89 - HD22 ASN 20 far 0 65 0 - 9.7-19.7 Violated in 0 structures by 0.00 A. Peak 6256 from nnoeabs.peaks (2.45, 6.53, 113.39 ppm; 6.00 A): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 20 + HD22 ASN 20 OK 100 100 100 100 3.5-4.1 3.5=100 HG2 GLN 19 + HD22 ASN 20 OK 89 90 100 100 4.7-7.3 3.0/8857=84, 3.0/8858=80...(12) Violated in 0 structures by 0.00 A. Peak 6257 from nnoeabs.peaks (7.63, 6.53, 113.39 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 20 + HD22 ASN 20 OK 100 100 100 100 1.7-1.7 1.7=100 HE21 GLN 19 - HD22 ASN 20 poor 20 100 20 - 3.3-9.4 Violated in 0 structures by 0.00 A. Peak 6258 from nnoeabs.peaks (8.68, 8.68, 116.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 21 + H VAL 21 OK 100 100 - 100 Peak 6260 from nnoeabs.peaks (5.11, 8.68, 116.09 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 20 + H VAL 21 OK 100 100 100 100 2.3-2.6 3.6=100 HA ASP 46 - H VAL 21 far 0 90 0 - 8.3-10.3 Violated in 0 structures by 0.00 A. Peak 6261 from nnoeabs.peaks (2.21, 8.68, 116.09 ppm; 4.48 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 20 + H VAL 21 OK 100 100 100 100 2.0-3.6 4.4=100 HG2 GLN 89 - H VAL 21 far 0 65 0 - 7.6-17.6 HG3 GLN 89 - H VAL 21 far 0 84 0 - 9.1-18.1 Violated in 0 structures by 0.00 A. Peak 6262 from nnoeabs.peaks (2.45, 8.68, 116.09 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.97: * HB3 ASN 20 + H VAL 21 OK 97 100 100 97 2.0-3.9 570=94, 4.1/6245=45 HG2 GLN 19 - H VAL 21 far 0 90 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 6265 from nnoeabs.peaks (4.45, 8.68, 116.09 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 21 + H VAL 21 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6267 from nnoeabs.peaks (0.31, 8.68, 116.09 ppm; 3.73 A): 1 out of 2 assignments used, quality = 0.92: * QG1 VAL 21 + H VAL 21 OK 92 100 100 92 2.1-2.7 583=84, 8872/3.6=26...(6) QG2 VAL 76 - H VAL 21 far 0 96 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 6268 from nnoeabs.peaks (0.70, 8.68, 116.09 ppm; 5.21 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 21 + H VAL 21 OK 100 100 100 100 3.8-4.0 4.0=100 QD1 ILE 90 - H VAL 21 far 0 65 0 - 9.2-15.1 Violated in 0 structures by 0.00 A. Peak 6269 from nnoeabs.peaks (8.46, 8.68, 116.09 ppm; 5.22 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 22 + H VAL 21 OK 100 100 100 100 3.8-4.6 4.6=100 H ASN 78 - H VAL 21 far 0 100 0 - 9.6-10.8 H ASP 82 - H VAL 21 far 0 100 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 6270 from nnoeabs.peaks (8.46, 8.46, 129.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 22 + H ALA 22 OK 100 100 - 100 Peak 6272 from nnoeabs.peaks (4.45, 8.46, 129.29 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 21 + H ALA 22 OK 100 100 100 100 2.1-2.4 3.5=100 Violated in 0 structures by 0.00 A. Peak 6275 from nnoeabs.peaks (0.70, 8.46, 129.29 ppm; 4.13 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 21 + H ALA 22 OK 100 100 100 100 1.9-2.8 594=100, 3.2/576=69...(9) QD1 ILE 90 - H ALA 22 far 0 65 0 - 9.6-14.5 Violated in 0 structures by 0.00 A. Peak 6276 from nnoeabs.peaks (5.61, 8.46, 129.29 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 22 + H ALA 22 OK 100 100 100 100 2.9-2.9 3.0=100 HA TRP 42 - H ALA 22 far 5 98 5 - 7.4-8.3 Violated in 0 structures by 0.00 A. Peak 6277 from nnoeabs.peaks (0.13, 8.46, 129.29 ppm; 4.07 A): 2 out of 2 assignments used, quality = 1.00: * QB ALA 22 + H ALA 22 OK 100 100 100 100 2.2-2.6 2.9=100 QD1 LEU 15 + H ALA 22 OK 70 99 75 95 4.2-6.0 ~8125=40, 4.8/11193=32...(16) Violated in 0 structures by 0.00 A. Peak 6278 from nnoeabs.peaks (8.80, 8.46, 129.29 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 23 + H ALA 22 OK 100 100 100 100 4.3-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 6279 from nnoeabs.peaks (8.80, 8.80, 113.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 23 + H ILE 23 OK 100 100 - 100 Peak 6281 from nnoeabs.peaks (5.61, 8.80, 113.81 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 22 + H ILE 23 OK 100 100 100 100 2.2-2.4 598=94, 2.1/602=69...(9) HA TRP 42 - H ILE 23 far 0 98 0 - 6.6-7.8 Violated in 0 structures by 0.00 A. Peak 6282 from nnoeabs.peaks (0.13, 8.80, 113.81 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 22 + H ILE 23 OK 100 100 100 100 2.4-3.1 3.7=100 QD1 LEU 15 - H ILE 23 far 5 99 5 - 4.6-7.7 Violated in 0 structures by 0.00 A. Peak 6283 from nnoeabs.peaks (5.50, 8.80, 113.81 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 23 + H ILE 23 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6284 from nnoeabs.peaks (1.77, 8.80, 113.81 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 23 + H ILE 23 OK 100 100 100 100 3.7-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 6285 from nnoeabs.peaks (0.80, 8.80, 113.81 ppm; 3.92 A): 1 out of 6 assignments used, quality = 1.00: * QG2 ILE 23 + H ILE 23 OK 100 100 100 100 2.9-3.4 4.0=93, 620/3.0=76...(14) QD1 LEU 17 - H ILE 23 far 7 71 10 - 5.2-7.0 HG LEU 15 - H ILE 23 far 0 61 0 - 6.9-8.6 QD2 LEU 17 - H ILE 23 far 0 57 0 - 7.0-9.0 QG2 VAL 102 - H ILE 23 far 0 65 0 - 8.6-9.5 QG2 VAL 69 - H ILE 23 far 0 87 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 6286 from nnoeabs.peaks (1.72, 8.80, 113.81 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 23 + H ILE 23 OK 100 100 100 100 2.4-2.9 627=100, 1.8/635=85...(15) HB VAL 25 - H ILE 23 far 0 98 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 6287 from nnoeabs.peaks (1.23, 8.80, 113.81 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 23 + H ILE 23 OK 100 100 100 100 2.2-2.8 635=100, 1.8/627=71...(14) HB3 LEU 15 - H ILE 23 far 5 100 5 - 5.2-6.8 Violated in 0 structures by 0.00 A. Peak 6288 from nnoeabs.peaks (0.75, 8.80, 113.81 ppm; 4.13 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 23 + H ILE 23 OK 100 100 100 100 3.8-4.1 643=100, 2.1/635=81...(14) QG2 VAL 69 - H ILE 23 far 0 85 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 6290 from nnoeabs.peaks (8.92, 8.92, 123.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 24 + H ALA 24 OK 100 100 - 100 Peak 6291 from nnoeabs.peaks (8.80, 8.92, 123.89 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 23 + H ALA 24 OK 100 100 100 100 4.3-4.5 3.0/6292=78, 4.7=66...(12) Violated in 20 structures by 0.38 A. Peak 6292 from nnoeabs.peaks (5.50, 8.92, 123.89 ppm; 3.06 A): 1 out of 1 assignment used, quality = 0.98: * HA ILE 23 + H ALA 24 OK 98 100 100 98 2.3-2.6 3.6=64, 620/6294=44...(16) Violated in 0 structures by 0.00 A. Peak 6293 from nnoeabs.peaks (1.77, 8.92, 123.89 ppm; 3.70 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 23 + H ALA 24 OK 100 100 100 100 2.0-2.8 618=99, 2.1/6294=77...(20) HB3 LEU 36 - H ALA 24 far 0 81 0 - 8.3-10.3 HG LEU 55 - H ALA 24 far 0 75 0 - 9.3-10.4 HB3 PRO 35 - H ALA 24 far 0 94 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 6294 from nnoeabs.peaks (0.80, 8.92, 123.89 ppm; 3.34 A): 1 out of 10 assignments used, quality = 0.99: * QG2 ILE 23 + H ALA 24 OK 99 100 100 99 3.5-3.8 620/6292=57, 2.1/6293=56...(21) QG2 VAL 69 - H ALA 24 far 0 87 0 - 6.1-7.2 QG2 VAL 102 - H ALA 24 far 0 65 0 - 6.3-7.2 HG LEU 15 - H ALA 24 far 0 61 0 - 7.4-9.5 QD1 LEU 17 - H ALA 24 far 0 71 0 - 8.1-9.9 QD1 ILE 11 - H ALA 24 far 0 63 0 - 8.1-8.7 QD2 LEU 36 - H ALA 24 far 0 98 0 - 8.2-8.7 QD2 LEU 17 - H ALA 24 far 0 57 0 - 9.5-10.9 HG2 LYS 52 - H ALA 24 far 0 99 0 - 9.7-12.2 QG2 ILE 90 - H ALA 24 far 0 90 0 - 9.9-17.7 Violated in 20 structures by 0.24 A. Peak 6295 from nnoeabs.peaks (1.72, 8.92, 123.89 ppm; 4.66 A): 2 out of 5 assignments used, quality = 1.00: * HG12 ILE 23 + H ALA 24 OK 100 100 100 100 3.3-4.3 2.1/650=88, 623/6294=84...(15) HB VAL 25 + H ALA 24 OK 85 98 90 97 5.4-6.4 3.0/10318=57, 665/4.6=49...(13) HB3 LEU 36 - H ALA 24 far 0 84 0 - 8.3-10.3 HG LEU 55 - H ALA 24 far 0 88 0 - 9.3-10.4 HB3 PRO 35 - H ALA 24 far 0 65 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 6297 from nnoeabs.peaks (0.75, 8.92, 123.89 ppm; 4.44 A): 1 out of 6 assignments used, quality = 1.00: * QD1 ILE 23 + H ALA 24 OK 100 100 100 100 3.4-4.4 650=100, 645/6293=76...(19) QG2 VAL 69 - H ALA 24 far 0 85 0 - 6.1-7.2 QD1 ILE 11 - H ALA 24 far 0 98 0 - 8.1-8.7 QD2 LEU 36 - H ALA 24 far 0 65 0 - 8.2-8.7 HG2 LYS 52 - H ALA 24 far 0 59 0 - 9.7-12.2 QG2 ILE 90 - H ALA 24 far 0 82 0 - 9.9-17.7 Violated in 0 structures by 0.00 A. Peak 6298 from nnoeabs.peaks (4.25, 8.92, 123.89 ppm; 4.03 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 24 + H ALA 24 OK 100 100 100 100 2.8-2.9 3.0=100 HA SER 38 - H ALA 24 far 0 98 0 - 6.1-8.3 HA VAL 102 - H ALA 24 far 0 99 0 - 6.7-7.7 HA ALA 47 - H ALA 24 far 0 85 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 6299 from nnoeabs.peaks (0.20, 8.92, 123.89 ppm; 3.76 A): 2 out of 2 assignments used, quality = 1.00: * QB ALA 24 + H ALA 24 OK 100 100 100 100 2.6-2.8 2.9=100 QG1 VAL 102 + H ALA 24 OK 51 79 100 65 4.4-5.0 8527/8937=21...(11) Violated in 0 structures by 0.00 A. Peak 6301 from nnoeabs.peaks (7.45, 7.45, 115.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 25 + H VAL 25 OK 100 100 - 100 Peak 6302 from nnoeabs.peaks (8.92, 7.45, 115.93 ppm; 5.59 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 24 + H VAL 25 OK 100 100 100 100 4.4-4.4 4.6=100 H LEU 15 - H VAL 25 far 0 82 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 6303 from nnoeabs.peaks (4.25, 7.45, 115.93 ppm; 3.30 A): 1 out of 4 assignments used, quality = 0.98: * HA ALA 24 + H VAL 25 OK 98 100 100 98 2.5-2.6 654=86, 2.1/6304=61...(12) HA SER 38 - H VAL 25 poor 14 98 50 29 4.3-5.9 9183/8266=14...(3) HA ALA 47 - H VAL 25 far 0 85 0 - 8.1-9.2 HA VAL 102 - H VAL 25 far 0 99 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 6304 from nnoeabs.peaks (0.20, 7.45, 115.93 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.99: * QB ALA 24 + H VAL 25 OK 99 100 100 99 2.1-2.4 3.5=92, 2.1/654=66...(12) QG1 VAL 102 - H VAL 25 far 0 79 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 6305 from nnoeabs.peaks (5.11, 7.45, 115.93 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 25 + H VAL 25 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6306 from nnoeabs.peaks (1.71, 7.45, 115.93 ppm; 3.50 A): 2 out of 5 assignments used, quality = 0.98: * HB VAL 25 + H VAL 25 OK 98 100 100 98 2.5-2.9 3.8=77, 2.1/6308=35...(13) HB3 LEU 36 + H VAL 25 OK 22 59 55 66 4.2-6.4 4.6/8267=30, 3.1/9146=20...(6) HG12 ILE 23 - H VAL 25 far 0 98 0 - 5.9-6.7 HG LEU 55 - H VAL 25 far 0 65 0 - 6.6-8.0 HB3 ARG 66 - H VAL 25 far 0 100 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 6307 from nnoeabs.peaks (0.85, 7.45, 115.93 ppm; 3.33 A): 3 out of 8 assignments used, quality = 1.00: * QG2 VAL 25 + H VAL 25 OK 98 100 100 98 2.5-3.9 4.0=57, 2.1/6306=50...(15) QD1 LEU 51 + H VAL 25 OK 67 99 90 75 2.4-6.1 671=25, 668/3.8=15...(12) QD1 LEU 12 + H VAL 25 OK 59 100 85 69 4.4-5.0 671=27, 672/3.0=21...(7) QG1 VAL 103 - H VAL 25 far 0 87 0 - 5.8-8.5 QG2 ILE 11 - H VAL 25 far 0 100 0 - 7.5-8.0 QD1 LEU 109 - H VAL 25 far 0 100 0 - 8.4-19.8 QG2 VAL 102 - H VAL 25 far 0 99 0 - 8.8-9.7 HG LEU 15 - H VAL 25 far 0 100 0 - 9.5-12.2 Violated in 4 structures by 0.02 A. Peak 6308 from nnoeabs.peaks (0.97, 7.45, 115.93 ppm; 3.55 A): 2 out of 6 assignments used, quality = 1.00: * QG1 VAL 25 + H VAL 25 OK 99 100 100 99 2.7-3.9 4.0=69, 678/3.0=64...(15) QG2 THR 37 + H VAL 25 OK 88 90 100 99 3.2-4.1 8266=81, 3.0/8959=43...(13) HB2 LEU 15 - H VAL 25 far 0 94 0 - 8.6-9.7 QG1 VAL 76 - H VAL 25 far 0 70 0 - 8.7-10.1 QG1 VAL 14 - H VAL 25 far 0 82 0 - 8.8-9.5 HG13 ILE 28 - H VAL 25 far 0 91 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 6309 from nnoeabs.peaks (9.00, 7.45, 115.93 ppm; 5.56 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 26 + H VAL 25 OK 100 100 100 100 4.3-4.5 4.6=100 H ILE 11 + H VAL 25 OK 62 73 100 85 6.4-7.0 8756/4.0=48, 676/4.0=35...(5) H SER 34 - H VAL 25 far 0 98 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 6310 from nnoeabs.peaks (9.00, 9.00, 126.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 26 + H ASP 26 OK 100 100 - 100 Peak 6312 from nnoeabs.peaks (5.11, 9.00, 126.86 ppm; 2.96 A): 1 out of 1 assignment used, quality = 0.91: * HA VAL 25 + H ASP 26 OK 91 100 100 91 2.2-2.3 3.6=57, 678/6315=44...(11) Violated in 0 structures by 0.00 A. Peak 6313 from nnoeabs.peaks (1.71, 9.00, 126.86 ppm; 4.54 A): 2 out of 5 assignments used, quality = 1.00: * HB VAL 25 + H ASP 26 OK 100 100 100 100 4.1-4.4 4.4=100 HB3 LEU 36 + H ASP 26 OK 57 59 100 95 3.7-4.9 1.8/8983=31, ~11275=29...(14) HG LEU 55 - H ASP 26 far 0 65 0 - 7.2-8.6 HB3 ARG 66 - H ASP 26 far 0 100 0 - 8.6-11.2 HG12 ILE 23 - H ASP 26 far 0 98 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 6314 from nnoeabs.peaks (0.85, 9.00, 126.86 ppm; 3.34 A): 2 out of 7 assignments used, quality = 1.00: * QG2 VAL 25 + H ASP 26 OK 99 100 100 99 2.3-3.7 2.1/6315=72, 676=55...(20) QG2 ILE 11 + H ASP 26 OK 87 100 90 97 4.4-5.0 2.1/8984=41, 8050/4.0=36...(19) QG1 VAL 103 - H ASP 26 far 13 87 15 - 3.9-6.8 QD1 LEU 12 - H ASP 26 far 0 100 0 - 4.9-5.6 QD1 LEU 51 - H ASP 26 far 0 99 0 - 5.2-7.8 QG2 VAL 102 - H ASP 26 far 0 99 0 - 7.8-8.4 QD1 LEU 109 - H ASP 26 far 0 100 0 - 8.9-19.6 Violated in 5 structures by 0.03 A. Peak 6315 from nnoeabs.peaks (0.97, 9.00, 126.86 ppm; 3.09 A): 1 out of 5 assignments used, quality = 0.97: * QG1 VAL 25 + H ASP 26 OK 97 100 100 97 2.1-3.1 682=59, 678/6312=50...(22) QG2 THR 37 - H ASP 26 far 0 90 0 - 4.9-5.7 HG13 ILE 28 - H ASP 26 far 0 91 0 - 5.5-7.8 QG1 VAL 76 - H ASP 26 far 0 70 0 - 9.1-10.6 QG1 VAL 14 - H ASP 26 far 0 82 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 6316 from nnoeabs.peaks (5.31, 9.00, 126.86 ppm; 3.72 A): 2 out of 2 assignments used, quality = 1.00: * HA ASP 26 + H ASP 26 OK 100 100 100 100 2.9-2.9 3.0=100 HA PHE 10 + H ASP 26 OK 92 99 100 93 4.1-4.8 8714/6315=29...(23) Violated in 0 structures by 0.00 A. Peak 6317 from nnoeabs.peaks (2.32, 9.00, 126.86 ppm; 3.50 A): 2 out of 5 assignments used, quality = 0.99: * HB2 ASP 26 + H ASP 26 OK 91 100 100 91 2.3-2.7 4.0=65, 6323/4.7=17...(17) HB3 ASP 26 + H ASP 26 OK 89 100 100 89 3.3-3.7 4.0=65, 8049/8984=17...(15) HG2 GLN 72 - H ASP 26 far 0 82 0 - 7.5-10.7 HG2 GLU 54 - H ASP 26 far 0 84 0 - 8.8-10.5 HB2 GLU 101 - H ASP 26 far 0 70 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 6318 from nnoeabs.peaks (2.33, 9.00, 126.86 ppm; 3.54 A): 2 out of 5 assignments used, quality = 0.99: HB2 ASP 26 + H ASP 26 OK 92 100 100 92 2.3-2.7 4.0=68, 8049/8984=18...(17) * HB3 ASP 26 + H ASP 26 OK 91 100 100 91 3.3-3.7 4.0=68, 8049/8984=19...(15) HG2 GLN 72 - H ASP 26 far 0 73 0 - 7.5-10.7 HG2 GLU 54 - H ASP 26 far 0 91 0 - 8.8-10.5 HB2 GLU 101 - H ASP 26 far 0 79 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 6319 from nnoeabs.peaks (9.18, 9.00, 126.86 ppm; 4.35 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 27 + H ASP 26 OK 100 100 100 100 4.2-4.5 6322/3.0=87, 4.7=82...(15) H LEU 12 + H ASP 26 OK 94 95 100 99 4.1-4.7 3.0/10319=63...(14) Violated in 0 structures by 0.00 A. Peak 6320 from nnoeabs.peaks (9.18, 9.18, 119.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 27 + H GLN 27 OK 100 100 - 100 Peak 6321 from nnoeabs.peaks (9.00, 9.18, 119.24 ppm; 3.34 A): 3 out of 3 assignments used, quality = 1.00: H SER 34 + H GLN 27 OK 98 98 100 100 3.2-3.7 8228=75, 939/9113=39...(20) * H ASP 26 + H GLN 27 OK 94 100 100 94 4.2-4.5 3.0/6322=60, 4.7=37...(15) H ILE 11 + H GLN 27 OK 48 73 75 87 4.5-5.0 8065/2.9=34, 3.6/8730=26...(16) Violated in 8 structures by 0.03 A. Peak 6322 from nnoeabs.peaks (5.31, 9.18, 119.24 ppm; 2.93 A): 1 out of 2 assignments used, quality = 0.97: * HA ASP 26 + H GLN 27 OK 97 100 100 97 2.1-2.4 687=69, 3.0/6323=20...(28) HA PHE 10 - H GLN 27 far 15 99 15 - 4.2-4.9 Violated in 0 structures by 0.00 A. Peak 6323 from nnoeabs.peaks (2.32, 9.18, 119.24 ppm; 3.27 A): 2 out of 3 assignments used, quality = 1.00: HB3 ASP 26 + H GLN 27 OK 96 100 100 97 2.4-3.5 3.0/6322=56, 4.4=40...(21) * HB2 ASP 26 + H GLN 27 OK 94 100 100 94 3.8-4.5 3.0/6322=56, 4.4=40...(22) HG2 GLU 54 - H GLN 27 far 0 84 0 - 9.6-11.3 Violated in 3 structures by 0.02 A. Peak 6324 from nnoeabs.peaks (2.33, 9.18, 119.24 ppm; 3.28 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ASP 26 + H GLN 27 OK 97 100 100 97 2.4-3.5 3.0/6322=57, 4.4=41...(21) HB2 ASP 26 + H GLN 27 OK 94 100 100 94 3.8-4.5 3.0/6322=57, 4.4=41...(22) HG2 GLU 54 - H GLN 27 far 0 91 0 - 9.6-11.3 Violated in 3 structures by 0.02 A. Peak 6325 from nnoeabs.peaks (5.03, 9.18, 119.24 ppm; 3.36 A): 2 out of 2 assignments used, quality = 1.00: * HA GLN 27 + H GLN 27 OK 100 100 100 100 2.9-2.9 2.9=100 HA PRO 35 + H GLN 27 OK 76 93 100 82 3.4-4.0 10941/6322=42...(11) Violated in 0 structures by 0.00 A. Peak 6326 from nnoeabs.peaks (1.97, 9.18, 119.24 ppm; 3.18 A): 2 out of 4 assignments used, quality = 1.00: HB3 GLN 27 + H GLN 27 OK 98 100 100 98 2.1-3.7 4.0=50, 3.0/6329=42...(21) * HB2 GLN 27 + H GLN 27 OK 98 100 100 98 2.4-3.7 4.0=50, 3.0/6329=42...(22) HB VAL 69 - H GLN 27 far 0 100 0 - 8.4-9.1 HB2 GLU 54 - H GLN 27 far 0 94 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 6327 from nnoeabs.peaks (1.98, 9.18, 119.24 ppm; 3.18 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLN 27 + H GLN 27 OK 98 100 100 98 2.1-3.7 4.0=50, 3.0/6329=42...(21) HB2 GLN 27 + H GLN 27 OK 98 100 100 98 2.4-3.7 4.0=50, 3.0/6329=42...(22) HB VAL 69 - H GLN 27 far 0 100 0 - 8.4-9.1 HB2 GLU 54 - H GLN 27 far 0 91 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 6328 from nnoeabs.peaks (2.07, 9.18, 119.24 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 27 + H GLN 27 OK 100 100 100 100 3.1-4.5 1.8/6329=76, 725=63...(18) HG2 PRO 35 - H GLN 27 far 0 99 0 - 5.9-6.7 HG3 GLU 110 - H GLN 27 far 0 91 0 - 9.2-30.3 Violated in 15 structures by 0.47 A. Peak 6329 from nnoeabs.peaks (2.18, 9.18, 119.24 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 27 + H GLN 27 OK 100 100 100 100 2.6-4.4 1.8/6328=71, 734=60...(18) HB2 PRO 35 - H GLN 27 far 0 100 0 - 5.6-6.2 Violated in 17 structures by 0.24 A. Peak 6332 from nnoeabs.peaks (8.52, 9.18, 119.24 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 28 + H GLN 27 OK 100 100 100 100 4.3-4.6 6350=100, 6351/2.9=92...(18) H SER 9 - H GLN 27 far 0 98 0 - 6.9-7.9 Violated in 3 structures by 0.01 A. Peak 6333 from nnoeabs.peaks (7.17, 7.17, 109.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 27 + HE21 GLN 27 OK 100 100 - 100 Peak 6336 from nnoeabs.peaks (1.97, 7.17, 109.31 ppm; 3.73 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLN 27 + HE21 GLN 27 OK 100 100 100 100 1.9-4.2 3.0/6339=66, 3.0/6338=65...(17) HB3 GLN 27 + HE21 GLN 27 OK 100 100 100 100 2.4-4.5 3.0/6339=66, 3.0/6338=65...(17) HB VAL 6 - HE21 GLN 27 far 0 93 0 - 7.5-10.3 HB2 LYS 31 - HE21 GLN 27 far 0 100 0 - 8.4-14.9 HB2 GLU 54 - HE21 GLN 27 far 0 94 0 - 8.7-13.7 Violated in 10 structures by 0.04 A. Peak 6337 from nnoeabs.peaks (1.98, 7.17, 109.31 ppm; 3.73 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLN 27 + HE21 GLN 27 OK 100 100 100 100 2.4-4.5 3.0/6339=66, 3.0/6338=65...(17) HB2 GLN 27 + HE21 GLN 27 OK 100 100 100 100 1.9-4.2 3.0/6339=66, 3.0/6338=65...(17) HB VAL 6 - HE21 GLN 27 far 0 96 0 - 7.5-10.3 HB2 LYS 31 - HE21 GLN 27 far 0 100 0 - 8.4-14.9 HB2 GLU 54 - HE21 GLN 27 far 0 91 0 - 8.7-13.7 Violated in 10 structures by 0.04 A. Peak 6338 from nnoeabs.peaks (2.07, 7.17, 109.31 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 27 + HE21 GLN 27 OK 100 100 100 100 2.1-3.5 3.5=79, 1.8/6339=71...(18) HG2 PRO 35 - HE21 GLN 27 far 0 99 0 - 7.5-9.5 Violated in 1 structures by 0.01 A. Peak 6339 from nnoeabs.peaks (2.18, 7.17, 109.31 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 27 + HE21 GLN 27 OK 100 100 100 100 2.1-3.6 3.5=76, 1.8/6338=69...(17) HB2 PRO 35 - HE21 GLN 27 far 0 100 0 - 9.0-10.7 Violated in 5 structures by 0.06 A. Peak 6340 from nnoeabs.peaks (6.69, 7.17, 109.31 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 27 + HE21 GLN 27 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 6341 from nnoeabs.peaks (6.69, 6.69, 109.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 27 + HE22 GLN 27 OK 100 100 - 100 Peak 6344 from nnoeabs.peaks (1.97, 6.69, 109.31 ppm; 4.02 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLN 27 + HE22 GLN 27 OK 100 100 100 100 3.5-4.5 3.0/6347=71, 3.0/6346=70...(18) HB3 GLN 27 + HE22 GLN 27 OK 100 100 100 100 3.7-4.8 3.0/6347=71, 3.0/6346=70...(18) HB VAL 6 - HE22 GLN 27 far 0 93 0 - 7.3-11.4 HB2 GLU 54 - HE22 GLN 27 far 0 94 0 - 9.0-13.2 HB2 LYS 31 - HE22 GLN 27 far 0 100 0 - 9.4-15.9 Violated in 12 structures by 0.04 A. Peak 6345 from nnoeabs.peaks (1.98, 6.69, 109.31 ppm; 4.02 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLN 27 + HE22 GLN 27 OK 100 100 100 100 3.7-4.8 3.0/6347=71, 3.0/6346=70...(18) HB2 GLN 27 + HE22 GLN 27 OK 100 100 100 100 3.5-4.5 3.0/6347=71, 3.0/6346=70...(18) HB VAL 6 - HE22 GLN 27 far 0 96 0 - 7.3-11.4 HB2 GLU 54 - HE22 GLN 27 far 0 91 0 - 9.0-13.2 HB2 LYS 31 - HE22 GLN 27 far 0 100 0 - 9.4-15.9 Violated in 12 structures by 0.04 A. Peak 6346 from nnoeabs.peaks (2.07, 6.69, 109.31 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 27 + HE22 GLN 27 OK 100 100 100 100 3.4-4.1 3.5=93, 6338/1.7=77...(20) HG2 PRO 35 - HE22 GLN 27 far 0 99 0 - 6.6-9.1 Violated in 19 structures by 0.15 A. Peak 6347 from nnoeabs.peaks (2.18, 6.69, 109.31 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 27 + HE22 GLN 27 OK 100 100 100 100 3.4-4.1 3.5=89, 6339/1.7=77...(19) HB2 PRO 35 - HE22 GLN 27 far 0 100 0 - 8.6-10.8 Violated in 20 structures by 0.36 A. Peak 6348 from nnoeabs.peaks (7.17, 6.69, 109.31 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 27 + HE22 GLN 27 OK 100 100 100 100 1.7-1.7 1.7=100 HD1 TRP 60 - HE22 GLN 27 far 0 91 0 - 6.2-7.7 Violated in 0 structures by 0.00 A. Peak 6349 from nnoeabs.peaks (8.52, 8.52, 126.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 28 + H ILE 28 OK 100 100 - 100 Peak 6350 from nnoeabs.peaks (9.18, 8.52, 126.46 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 27 + H ILE 28 OK 100 100 100 100 4.3-4.6 6332=92, 2.9/6351=89...(18) H LEU 12 - H ILE 28 far 0 95 0 - 7.8-9.2 Violated in 13 structures by 0.05 A. Peak 6351 from nnoeabs.peaks (5.03, 8.52, 126.46 ppm; 2.79 A): 1 out of 2 assignments used, quality = 0.98: * HA GLN 27 + H ILE 28 OK 98 100 100 98 2.1-2.2 706=66, 8045/8176=29...(17) HA PRO 35 - H ILE 28 far 0 93 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 6352 from nnoeabs.peaks (1.97, 8.52, 126.46 ppm; 3.40 A): 2 out of 6 assignments used, quality = 1.00: HB3 GLN 27 + H ILE 28 OK 99 100 100 99 3.0-4.6 3.0/6351=63, 3.0/6354=49...(16) * HB2 GLN 27 + H ILE 28 OK 99 100 100 99 3.1-4.4 3.0/6351=63, 3.0/6354=49...(15) HB VAL 69 - H ILE 28 far 0 100 0 - 8.4-10.1 HB2 LYS 31 - H ILE 28 far 0 100 0 - 9.4-12.0 HB3 GLU 101 - H ILE 28 far 0 81 0 - 9.5-14.0 HB VAL 6 - H ILE 28 far 0 93 0 - 9.8-11.8 Violated in 16 structures by 0.27 A. Peak 6353 from nnoeabs.peaks (1.98, 8.52, 126.46 ppm; 3.40 A): 2 out of 6 assignments used, quality = 1.00: * HB3 GLN 27 + H ILE 28 OK 99 100 100 99 3.0-4.6 3.0/6351=63, 3.0/6354=49...(16) HB2 GLN 27 + H ILE 28 OK 99 100 100 99 3.1-4.4 3.0/6351=63, 3.0/6354=49...(15) HB VAL 69 - H ILE 28 far 0 100 0 - 8.4-10.1 HB2 LYS 31 - H ILE 28 far 0 100 0 - 9.4-12.0 HB3 GLU 101 - H ILE 28 far 0 75 0 - 9.5-14.0 HB VAL 6 - H ILE 28 far 0 96 0 - 9.8-11.8 Violated in 16 structures by 0.27 A. Peak 6354 from nnoeabs.peaks (2.07, 8.52, 126.46 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 27 + H ILE 28 OK 100 100 100 100 3.1-4.2 1.8/6355=72, 726/6351=56...(17) HG2 PRO 35 - H ILE 28 far 0 99 0 - 9.6-10.5 Violated in 8 structures by 0.14 A. Peak 6355 from nnoeabs.peaks (2.18, 8.52, 126.46 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 27 + H ILE 28 OK 100 100 100 100 3.1-4.4 1.8/6354=74, 742=60...(13) HB2 PRO 35 - H ILE 28 far 0 100 0 - 9.6-10.3 Violated in 15 structures by 0.31 A. Peak 6358 from nnoeabs.peaks (4.25, 8.52, 126.46 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 28 + H ILE 28 OK 100 100 100 100 2.8-2.9 3.0=100 HA VAL 29 - H ILE 28 far 0 95 0 - 5.3-5.5 Violated in 0 structures by 0.00 A. Peak 6359 from nnoeabs.peaks (1.62, 8.52, 126.46 ppm; 2.99 A): 1 out of 5 assignments used, quality = 0.99: * HB ILE 28 + H ILE 28 OK 99 100 100 99 2.4-2.6 751=46, 3.0/6361=42...(24) HB ILE 11 - H ILE 28 far 0 99 0 - 6.1-7.4 HB2 LEU 55 - H ILE 28 far 0 96 0 - 8.7-11.8 HD2 LYS 58 - H ILE 28 far 0 100 0 - 9.2-11.9 HB2 ARG 66 - H ILE 28 far 0 75 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 6360 from nnoeabs.peaks (0.78, 8.52, 126.46 ppm; 3.27 A): 3 out of 6 assignments used, quality = 1.00: * QG2 ILE 28 + H ILE 28 OK 100 100 100 100 3.7-3.8 2.1/6359=71, 4.0=53...(23) QD1 ILE 11 + H ILE 28 OK 80 96 85 99 4.0-5.0 8743=46, 167/8735=40...(18) QD2 LEU 36 + H ILE 28 OK 32 99 45 73 4.5-5.4 8238/9030=26...(10) QG1 VAL 29 - H ILE 28 far 0 77 0 - 5.9-6.5 QG2 VAL 69 - H ILE 28 far 0 100 0 - 7.6-8.8 HB3 LEU 55 - H ILE 28 far 0 98 0 - 9.1-11.4 Violated in 20 structures by 0.20 A. Peak 6361 from nnoeabs.peaks (1.27, 8.52, 126.46 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 28 + H ILE 28 OK 100 100 100 100 2.1-3.8 1.8/6362=67, 2.1/6363=60...(26) HB ILE 61 - H ILE 28 far 0 100 0 - 9.9-11.1 Violated in 3 structures by 0.06 A. Peak 6362 from nnoeabs.peaks (0.95, 8.52, 126.46 ppm; 3.43 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 28 + H ILE 28 OK 100 100 100 100 2.4-4.0 1.8/6361=75, 2.1/6363=63...(22) QG1 VAL 25 - H ILE 28 far 0 91 0 - 5.2-6.5 Violated in 10 structures by 0.16 A. Peak 6363 from nnoeabs.peaks (0.68, 8.52, 126.46 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 28 + H ILE 28 OK 100 100 100 100 1.8-4.0 2.1/6361=72, 2.1/6362=69...(25) Violated in 11 structures by 0.20 A. Peak 6364 from nnoeabs.peaks (8.20, 8.52, 126.46 ppm; 4.08 A): 2 out of 2 assignments used, quality = 1.00: * H VAL 29 + H ILE 28 OK 100 100 100 100 4.6-4.6 750/3.0=83, 4.7=67...(12) H PHE 10 + H ILE 28 OK 91 91 100 100 3.7-4.1 3.0/8176=72...(16) Violated in 0 structures by 0.00 A. Peak 6365 from nnoeabs.peaks (8.20, 8.20, 128.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 29 + H VAL 29 OK 100 100 - 100 Peak 6366 from nnoeabs.peaks (8.52, 8.20, 128.13 ppm; 3.95 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 28 + H VAL 29 OK 100 100 100 100 4.6-4.6 3.0/750=80, 6359/6368=62...(12) H SER 9 + H VAL 29 OK 95 98 100 97 4.3-4.9 6066=41, 6062/8022=39...(11) Violated in 20 structures by 0.10 A. Peak 6367 from nnoeabs.peaks (4.25, 8.20, 128.13 ppm; 2.46 A): 2 out of 2 assignments used, quality = 1.00: * HA ILE 28 + H VAL 29 OK 97 100 100 97 2.2-2.3 750=68, 8221/11214=28...(17) HA VAL 29 + H VAL 29 OK 86 95 100 91 2.9-2.9 3.0=58, 3.0/6374=30...(12) Violated in 0 structures by 0.00 A. Peak 6368 from nnoeabs.peaks (1.62, 8.20, 128.13 ppm; 3.74 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 28 + H VAL 29 OK 100 100 100 100 3.7-4.0 3.0/750=73, 757/6372=61...(14) HD3 LYS 31 - H VAL 29 far 0 100 0 - 7.8-9.8 HD2 LYS 31 - H VAL 29 far 0 100 0 - 8.2-10.3 HB ILE 11 - H VAL 29 far 0 99 0 - 8.7-10.0 Violated in 19 structures by 0.11 A. Peak 6369 from nnoeabs.peaks (0.78, 8.20, 128.13 ppm; 2.73 A): 2 out of 5 assignments used, quality = 0.99: * QG2 ILE 28 + H VAL 29 OK 98 100 100 98 1.9-2.2 766=51, 3.2/750=38...(19) QG1 VAL 29 + H VAL 29 OK 73 77 100 95 4.0-4.0 2.1/6374=50, 2.1/803=50...(12) QD1 ILE 11 - H VAL 29 far 0 96 0 - 4.9-6.2 QD2 LEU 36 - H VAL 29 far 0 99 0 - 8.0-8.6 QD2 LEU 109 - H VAL 29 far 0 81 0 - 8.3-23.9 Violated in 0 structures by 0.00 A. Peak 6370 from nnoeabs.peaks (1.27, 8.20, 128.13 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 28 + H VAL 29 OK 100 100 100 100 4.7-5.3 2.1/6372=84, 1.8/6371=78...(15) Violated in 20 structures by 1.10 A. Peak 6371 from nnoeabs.peaks (0.95, 8.20, 128.13 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 28 + H VAL 29 OK 100 100 100 100 4.1-5.2 2.1/6372=81, 1.8/6370=72...(14) QG1 VAL 25 - H VAL 29 far 0 91 0 - 8.8-9.8 Violated in 20 structures by 0.75 A. Peak 6372 from nnoeabs.peaks (0.68, 8.20, 128.13 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 28 + H VAL 29 OK 100 100 100 100 3.5-4.2 749/750=54, 2.1/6371=53...(16) Violated in 20 structures by 0.47 A. Peak 6373 from nnoeabs.peaks (4.24, 8.20, 128.13 ppm; 2.63 A): 2 out of 2 assignments used, quality = 1.00: * HA VAL 29 + H VAL 29 OK 96 100 100 96 2.9-2.9 3.0=70, 3.0/6374=35...(13) HA ILE 28 + H VAL 29 OK 94 95 100 99 2.2-2.3 750=78, 8221/11214=30...(17) Violated in 0 structures by 0.00 A. Peak 6374 from nnoeabs.peaks (1.81, 8.20, 128.13 ppm; 3.05 A): 1 out of 1 assignment used, quality = 1.00: * HB VAL 29 + H VAL 29 OK 100 100 100 100 2.9-3.2 797=90, 2.1/803=61...(11) Violated in 7 structures by 0.02 A. Peak 6375 from nnoeabs.peaks (0.72, 8.20, 128.13 ppm; 2.77 A): 2 out of 3 assignments used, quality = 1.00: * QG2 VAL 29 + H VAL 29 OK 99 100 100 99 2.6-2.9 803=73, 2.1/6374=51...(20) QG1 VAL 29 + H VAL 29 OK 80 82 100 97 4.0-4.0 2.1/6374=51, 2.1/803=51...(14) QD2 LEU 109 - H VAL 29 far 0 79 0 - 8.3-23.9 Violated in 7 structures by 0.02 A. Peak 6376 from nnoeabs.peaks (0.75, 8.20, 128.13 ppm; 2.69 A): 3 out of 6 assignments used, quality = 1.00: * QG1 VAL 29 + H VAL 29 OK 97 100 100 97 4.0-4.0 809=49, 2.1/6374=48...(15) QG2 VAL 29 + H VAL 29 OK 80 82 100 98 2.6-2.9 803=54, 2.1/6374=48...(19) QG2 ILE 28 + H VAL 29 OK 73 77 100 95 1.9-2.2 766=37, 3.2/750=37...(16) QD1 ILE 11 - H VAL 29 far 0 97 0 - 4.9-6.2 QD2 LEU 36 - H VAL 29 far 0 61 0 - 8.0-8.6 QD2 LEU 109 - H VAL 29 far 0 100 0 - 8.3-23.9 Violated in 0 structures by 0.00 A. Peak 6378 from nnoeabs.peaks (8.94, 8.94, 117.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 30 + H GLY 30 OK 100 100 - 100 Peak 6380 from nnoeabs.peaks (4.24, 8.94, 117.10 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 29 + H GLY 30 OK 100 100 100 100 2.1-2.4 3.5=100 HA ILE 28 - H GLY 30 far 0 95 0 - 6.1-6.5 Violated in 0 structures by 0.00 A. Peak 6382 from nnoeabs.peaks (0.72, 8.94, 117.10 ppm; 4.94 A): 2 out of 2 assignments used, quality = 1.00: * QG2 VAL 29 + H GLY 30 OK 100 100 100 100 3.9-4.3 4.2=100 QG1 VAL 29 + H GLY 30 OK 82 82 100 100 1.9-2.5 4.2=100 Violated in 0 structures by 0.00 A. Peak 6383 from nnoeabs.peaks (0.75, 8.94, 117.10 ppm; 5.35 A): 3 out of 4 assignments used, quality = 1.00: * QG1 VAL 29 + H GLY 30 OK 100 100 100 100 1.9-2.5 4.2=100 QG2 VAL 29 + H GLY 30 OK 82 82 100 100 3.9-4.3 4.2=100 QG2 ILE 28 + H GLY 30 OK 57 77 100 73 3.9-4.8 766/4.6=44, 760/3.5=34...(5) QD1 ILE 11 - H GLY 30 far 0 97 0 - 8.4-9.8 Violated in 0 structures by 0.00 A. Peak 6384 from nnoeabs.peaks (3.61, 8.94, 117.10 ppm; 5.34 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 30 + H GLY 30 OK 100 100 100 100 2.3-2.7 2.9=100 HB2 SER 9 - H GLY 30 far 3 70 5 - 6.6-9.1 HB3 SER 9 - H GLY 30 far 0 65 0 - 7.2-9.8 Violated in 0 structures by 0.00 A. Peak 6385 from nnoeabs.peaks (3.92, 8.94, 117.10 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 30 + H GLY 30 OK 100 100 100 100 2.3-2.8 2.9=100 HB THR 33 - H GLY 30 far 0 77 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 6401 from nnoeabs.peaks (8.00, 8.00, 109.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 32 + H GLY 32 OK 100 100 - 100 Peak 6403 from nnoeabs.peaks (4.31, 8.00, 109.20 ppm; 3.20 A): 1 out of 1 assignment used, quality = 0.96: * HA LYS 31 + H GLY 32 OK 96 100 100 96 2.6-3.5 833=73, 826/6405=41...(9) Violated in 16 structures by 0.17 A. Peak 6404 from nnoeabs.peaks (1.98, 8.00, 109.20 ppm; 4.18 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 31 + H GLY 32 OK 100 100 100 100 2.9-4.5 1.8/6405=84, 825/6403=83...(9) HB VAL 6 - H GLY 32 far 0 96 0 - 9.2-14.3 HB3 GLN 27 - H GLY 32 far 0 100 0 - 9.2-11.0 HB2 GLN 27 - H GLY 32 far 0 100 0 - 9.8-11.2 Violated in 1 structures by 0.02 A. Peak 6405 from nnoeabs.peaks (1.67, 8.00, 109.20 ppm; 3.88 A): 1 out of 1 assignment used, quality = 0.99: * HB3 LYS 31 + H GLY 32 OK 99 100 100 99 3.2-4.3 826/6403=73, 1.8/6404=67...(6) Violated in 8 structures by 0.07 A. Peak 6406 from nnoeabs.peaks (1.42, 8.00, 109.20 ppm; 5.75 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 31 + H GLY 32 OK 100 100 100 100 4.9-5.8 857/6403=99, 3.0/6405=96...(6) HG13 ILE 11 - H GLY 32 far 0 100 0 - 9.6-10.7 Violated in 1 structures by 0.00 A. Peak 6407 from nnoeabs.peaks (1.37, 8.00, 109.20 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 31 + H GLY 32 OK 100 100 100 100 4.6-5.0 828/6403=89, 3.0/6405=75...(6) Violated in 20 structures by 0.39 A. Peak 6412 from nnoeabs.peaks (4.45, 8.00, 109.20 ppm; 2.92 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 32 + H GLY 32 OK 100 100 100 100 2.6-3.0 3.0=97, 1.8/6413=70...(9) HA SER 9 - H GLY 32 far 0 94 0 - 9.1-10.9 Violated in 7 structures by 0.01 A. Peak 6413 from nnoeabs.peaks (3.83, 8.00, 109.20 ppm; 2.83 A): 1 out of 1 assignment used, quality = 0.99: * HA3 GLY 32 + H GLY 32 OK 99 100 100 99 2.4-2.9 3.0=88, 1.8/6412=63...(10) Violated in 4 structures by 0.01 A. Peak 6414 from nnoeabs.peaks (8.24, 8.00, 109.20 ppm; 3.48 A): 1 out of 1 assignment used, quality = 0.99: * H THR 33 + H GLY 32 OK 99 100 100 99 2.8-4.1 6416=72, 6418/6413=69...(7) Violated in 19 structures by 0.23 A. Peak 6415 from nnoeabs.peaks (8.24, 8.24, 113.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 33 + H THR 33 OK 100 100 - 100 Peak 6416 from nnoeabs.peaks (8.00, 8.24, 113.07 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 32 + H THR 33 OK 100 100 100 100 2.8-4.1 6414=100, 6413/6418=81...(7) Violated in 6 structures by 0.03 A. Peak 6417 from nnoeabs.peaks (4.45, 8.24, 113.07 ppm; 2.76 A): 1 out of 1 assignment used, quality = 0.95: * HA2 GLY 32 + H THR 33 OK 95 100 100 95 2.2-3.6 925=65, 1.8/6418=64...(7) Violated in 10 structures by 0.23 A. Peak 6418 from nnoeabs.peaks (3.83, 8.24, 113.07 ppm; 2.78 A): 1 out of 1 assignment used, quality = 0.96: * HA3 GLY 32 + H THR 33 OK 96 100 100 96 2.1-3.5 929=69, 1.8/6417=66...(7) Violated in 10 structures by 0.31 A. Peak 6419 from nnoeabs.peaks (5.25, 8.24, 113.07 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 33 + H THR 33 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6420 from nnoeabs.peaks (3.95, 8.24, 113.07 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 33 + H THR 33 OK 100 100 100 100 3.6-3.9 935=78, 2.1/6421=73...(9) HA3 GLY 30 - H THR 33 far 0 77 0 - 6.1-8.0 Violated in 20 structures by 0.36 A. Peak 6421 from nnoeabs.peaks (1.02, 8.24, 113.07 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 33 + H THR 33 OK 100 100 100 100 2.7-3.5 940=90, 941/3.0=57...(10) HG12 ILE 11 - H THR 33 far 0 75 0 - 7.6-9.1 Violated in 19 structures by 0.21 A. Peak 6422 from nnoeabs.peaks (9.01, 8.24, 113.07 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * H SER 34 + H THR 33 OK 100 100 100 100 4.4-4.5 6425/3.0=84, 944/6421=73...(7) Violated in 20 structures by 0.35 A. Peak 6423 from nnoeabs.peaks (9.01, 9.01, 117.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 34 + H SER 34 OK 100 100 - 100 Peak 6425 from nnoeabs.peaks (5.25, 9.01, 117.64 ppm; 2.73 A): 1 out of 1 assignment used, quality = 0.99: * HA THR 33 + H SER 34 OK 99 100 100 99 2.3-2.6 934=78, 941/944=40...(15) Violated in 0 structures by 0.00 A. Peak 6426 from nnoeabs.peaks (3.95, 9.01, 117.64 ppm; 3.07 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 33 + H SER 34 OK 100 100 100 100 2.0-2.6 939=100, 2.1/944=60...(13) HA3 GLY 30 - H SER 34 far 0 77 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 6427 from nnoeabs.peaks (1.02, 9.01, 117.64 ppm; 3.21 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 33 + H SER 34 OK 100 100 100 100 3.2-3.5 944=100, 2.1/939=68...(15) HG12 ILE 11 - H SER 34 far 0 75 0 - 4.8-6.5 QG2 THR 37 - H SER 34 far 0 92 0 - 8.1-8.9 Violated in 19 structures by 0.09 A. Peak 6428 from nnoeabs.peaks (4.97, 9.01, 117.64 ppm; 3.37 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 34 + H SER 34 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 6429 from nnoeabs.peaks (3.74, 9.01, 117.64 ppm; 3.26 A): 2 out of 2 assignments used, quality = 1.00: * HB2 SER 34 + H SER 34 OK 100 100 100 100 2.9-3.6 949=95, 1.8/6430=69...(15) HD3 PRO 35 + H SER 34 OK 75 98 80 95 4.6-4.8 959/2.9=56, 4.8=32...(8) Violated in 5 structures by 0.03 A. Peak 6430 from nnoeabs.peaks (3.65, 9.01, 117.64 ppm; 3.31 A): 1 out of 3 assignments used, quality = 1.00: * HB3 SER 34 + H SER 34 OK 100 100 100 100 2.9-3.4 953=100, 1.8/949=70...(17) HB2 SER 9 - H SER 34 far 0 100 0 - 7.3-9.3 HB3 SER 9 - H SER 34 far 0 100 0 - 7.3-9.6 Violated in 2 structures by 0.01 A. Peak 6431 from nnoeabs.peaks (9.28, 9.28, 125.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 36 + H LEU 36 OK 100 100 - 100 H TRP 42 + H TRP 42 OK 69 69 - 100 Peak 6432 from nnoeabs.peaks (5.05, 9.28, 125.30 ppm; 3.79 A): 2 out of 4 assignments used, quality = 1.00: * HA PRO 35 + H LEU 36 OK 100 100 100 100 2.2-2.3 3.6=100 HA GLN 27 + H LEU 36 OK 41 93 75 58 4.6-5.9 8549/8547=22...(5) HA PHE 40 - H TRP 42 far 0 77 0 - 6.1-6.4 HA LEU 17 - H TRP 42 far 0 85 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 6433 from nnoeabs.peaks (2.18, 9.28, 125.30 ppm; 5.87 A): 3 out of 4 assignments used, quality = 1.00: * HB2 PRO 35 + H LEU 36 OK 100 100 100 100 3.4-4.5 3.9=100 HG3 GLN 27 + H LEU 36 OK 88 100 100 88 4.5-7.3 9164/1057=76...(3) HB2 ASN 20 + H TRP 42 OK 55 65 100 85 3.1-4.8 4.4/8877=65, 8112/4.6=44...(4) HG2 GLU 110 - H LEU 36 far 0 94 0 - 9.6-28.6 Violated in 0 structures by 0.00 A. Peak 6434 from nnoeabs.peaks (1.76, 9.28, 125.30 ppm; 4.86 A): 2 out of 5 assignments used, quality = 1.00: * HB3 PRO 35 + H LEU 36 OK 100 100 100 100 3.6-4.2 3.9=100 HB3 LEU 36 + H LEU 36 OK 99 99 100 100 2.3-2.8 4.0=100 HG12 ILE 23 - H TRP 42 far 0 50 0 - 6.8-8.0 HB ILE 23 - H TRP 42 far 0 77 0 - 8.3-9.6 HG LEU 55 - H LEU 36 far 0 98 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 6439 from nnoeabs.peaks (4.71, 9.28, 125.30 ppm; 4.38 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 36 + H LEU 36 OK 100 100 100 100 2.8-2.9 3.0=100 HA LEU 12 - H LEU 36 far 0 77 0 - 7.4-8.1 HA TRP 16 - H TRP 42 far 0 86 0 - 8.4-10.4 Violated in 0 structures by 0.00 A. Peak 6440 from nnoeabs.peaks (1.46, 9.28, 125.30 ppm; 4.64 A): 3 out of 10 assignments used, quality = 1.00: * HB2 LEU 36 + H LEU 36 OK 100 100 100 100 2.4-2.8 4.0=100 QB ALA 45 + H TRP 42 OK 80 83 100 95 4.7-5.9 ~8294=39, 9261=33...(14) QB ALA 47 + H TRP 42 OK 56 58 100 95 3.7-4.9 9293/8880=35...(14) HD2 LYS 13 - H LEU 36 far 14 92 15 - 5.6-9.2 HG13 ILE 11 - H LEU 36 lone 13 65 100 19 5.2-6.1 10287/8547=18 HD3 LYS 13 - H LEU 36 far 5 92 5 - 5.8-8.6 HG2 PRO 43 - H TRP 42 far 0 72 0 - 6.1-6.7 HB ILE 77 - H TRP 42 far 0 86 0 - 8.5-10.8 HG3 LYS 58 - H LEU 36 far 0 99 0 - 8.9-10.0 HB2 LEU 109 - H LEU 36 far 0 93 0 - 9.3-24.0 Violated in 0 structures by 0.00 A. Peak 6441 from nnoeabs.peaks (1.75, 9.28, 125.30 ppm; 4.73 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 36 + H LEU 36 OK 100 100 100 100 2.3-2.8 4.0=100 HB3 PRO 35 + H LEU 36 OK 99 99 100 100 3.6-4.2 3.9=100 HB VAL 25 - H LEU 36 poor 18 59 30 - 4.7-7.1 HG12 ILE 23 - H TRP 42 far 0 66 0 - 6.8-8.0 HB ILE 23 - H TRP 42 far 0 63 0 - 8.3-9.6 HG LEU 55 - H LEU 36 far 0 100 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 6445 from nnoeabs.peaks (7.82, 9.28, 125.30 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: * H THR 37 + H LEU 36 OK 100 100 100 100 2.2-2.9 6447=100, 8268/3.6=58...(10) H ALA 47 - H TRP 42 far 7 45 15 - 4.3-6.3 Violated in 0 structures by 0.00 A. Peak 6446 from nnoeabs.peaks (7.82, 7.82, 106.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 37 + H THR 37 OK 100 100 - 100 Peak 6447 from nnoeabs.peaks (9.28, 7.82, 106.16 ppm; 3.34 A): 1 out of 1 assignment used, quality = 0.98: * H LEU 36 + H THR 37 OK 98 100 100 98 2.2-2.9 6445=51, 3.6/8268=37...(10) Violated in 0 structures by 0.00 A. Peak 6448 from nnoeabs.peaks (4.71, 7.82, 106.16 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 36 + H THR 37 OK 100 100 100 100 3.6-3.6 3.6=100 HA LEU 12 - H THR 37 far 0 77 0 - 6.8-7.2 Violated in 0 structures by 0.00 A. Peak 6449 from nnoeabs.peaks (1.46, 7.82, 106.16 ppm; 3.80 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LEU 36 + H THR 37 OK 100 100 100 100 1.9-3.5 1032=75, 1.8/1040=71...(11) HD3 LYS 13 - H THR 37 far 0 92 0 - 6.0-9.0 HD2 LYS 13 - H THR 37 far 0 92 0 - 6.3-9.3 HG13 ILE 11 - H THR 37 far 0 65 0 - 6.3-7.6 HG3 LYS 58 - H THR 37 far 0 99 0 - 7.7-9.6 HB3 LEU 51 - H THR 37 far 0 84 0 - 7.8-9.6 QB ALA 57 - H THR 37 far 0 95 0 - 8.7-9.4 QB ALA 47 - H THR 37 far 0 75 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 6450 from nnoeabs.peaks (1.75, 7.82, 106.16 ppm; 3.27 A): 2 out of 6 assignments used, quality = 0.99: * HB3 LEU 36 + H THR 37 OK 99 100 100 99 1.9-3.4 1040=58, 1.8/6449=56...(12) HB VAL 25 + H THR 37 OK 45 59 90 84 2.7-5.2 3.8/8267=32, 2.1/9195=31...(10) HB3 PRO 35 - H THR 37 far 0 99 0 - 4.9-6.0 HG LEU 55 - H THR 37 far 0 100 0 - 6.7-8.0 HG12 ILE 23 - H THR 37 far 0 84 0 - 8.6-9.9 HB ILE 23 - H THR 37 far 0 81 0 - 8.8-10.0 Violated in 4 structures by 0.01 A. Peak 6451 from nnoeabs.peaks (1.57, 7.82, 106.16 ppm; 4.19 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 36 + H THR 37 OK 100 100 100 100 3.1-4.0 2.1/1064=75, 2.1/1056=71...(12) HB3 LYS 13 - H THR 37 far 0 70 0 - 7.0-8.9 HB2 LEU 55 - H THR 37 far 0 61 0 - 7.5-9.4 HG LEU 109 - H THR 37 far 0 75 0 - 8.8-25.3 HG LEU 12 - H THR 37 far 0 61 0 - 9.2-10.0 HB2 ARG 66 - H THR 37 far 0 88 0 - 9.6-10.6 HB3 LYS 58 - H THR 37 far 0 98 0 - 9.6-10.8 HB3 LEU 109 - H THR 37 far 0 99 0 - 9.6-26.2 Violated in 0 structures by 0.00 A. Peak 6452 from nnoeabs.peaks (0.79, 7.82, 106.16 ppm; 4.31 A): 1 out of 8 assignments used, quality = 1.00: * QD2 LEU 36 + H THR 37 OK 100 100 100 100 3.6-4.4 1056=100, 2.1/1064=79...(15) QD1 ILE 11 - H THR 37 far 0 87 0 - 6.6-8.2 QG2 VAL 69 - H THR 37 far 0 99 0 - 6.9-7.7 QD2 LEU 109 - H THR 37 far 0 65 0 - 7.6-21.2 QD1 ILE 23 - H THR 37 far 0 65 0 - 8.4-9.1 HB3 LEU 55 - H THR 37 far 0 91 0 - 8.4-9.6 QG2 ILE 23 - H THR 37 far 0 98 0 - 9.3-10.3 QG2 ILE 28 - H THR 37 far 0 99 0 - 9.9-10.9 Violated in 1 structures by 0.00 A. Peak 6453 from nnoeabs.peaks (1.15, 7.82, 106.16 ppm; 4.67 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 36 + H THR 37 OK 100 100 100 100 4.1-4.4 1064=100, 1058/3.6=87...(13) HG3 LYS 13 + H THR 37 OK 24 100 50 48 5.1-9.2 10801/9179=34, 8540/9194=21 HG LEU 51 - H THR 37 poor 18 59 30 - 5.8-9.3 HG2 LYS 13 - H THR 37 far 5 100 5 - 5.9-8.4 HB2 LEU 12 - H THR 37 far 0 75 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 6454 from nnoeabs.peaks (4.88, 7.82, 106.16 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 37 + H THR 37 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6455 from nnoeabs.peaks (4.59, 7.82, 106.16 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 37 + H THR 37 OK 100 100 100 100 3.8-3.9 3.9=100 HA ILE 11 - H THR 37 far 0 90 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 6456 from nnoeabs.peaks (1.00, 7.82, 106.16 ppm; 3.22 A): 2 out of 4 assignments used, quality = 1.00: * QG2 THR 37 + H THR 37 OK 99 100 100 99 2.3-2.8 1075=81, 1076/3.0=53...(14) QG1 VAL 25 + H THR 37 OK 79 90 95 93 1.9-4.9 2.1/9195=30, 4.0/8267=30...(16) QG2 THR 33 - H THR 37 far 0 92 0 - 8.2-9.0 HB3 GLN 50 - H THR 37 far 0 71 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 6458 from nnoeabs.peaks (8.28, 8.28, 114.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 38 + H SER 38 OK 100 100 - 100 Peak 6459 from nnoeabs.peaks (7.82, 8.28, 114.78 ppm; 5.44 A): 1 out of 1 assignment used, quality = 1.00: * H THR 37 + H SER 38 OK 100 100 100 100 4.4-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 6460 from nnoeabs.peaks (4.88, 8.28, 114.78 ppm; 3.34 A): 1 out of 1 assignment used, quality = 0.98: * HA THR 37 + H SER 38 OK 98 100 100 98 2.2-2.6 3.6=82, 3.0/1074=46...(7) Violated in 0 structures by 0.00 A. Peak 6461 from nnoeabs.peaks (4.59, 8.28, 114.78 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * HB THR 37 + H SER 38 OK 100 100 100 100 2.0-3.2 1074=100, 2.1/1079=63...(10) Violated in 0 structures by 0.00 A. Peak 6462 from nnoeabs.peaks (1.00, 8.28, 114.78 ppm; 3.90 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 37 + H SER 38 OK 100 100 100 100 3.6-4.1 1079=100, 2.1/1074=75...(11) QG1 VAL 25 - H SER 38 poor 15 90 30 57 4.7-7.9 6456/4.6=20...(6) HB3 GLN 50 - H SER 38 far 0 71 0 - 6.3-9.9 Violated in 2 structures by 0.01 A. Peak 6463 from nnoeabs.peaks (4.24, 8.28, 114.78 ppm; 4.18 A): 2 out of 3 assignments used, quality = 1.00: * HA SER 38 + H SER 38 OK 100 100 100 100 2.7-2.9 3.0=100 HA ALA 24 + H SER 38 OK 53 98 90 60 4.4-6.4 9182/1074=25...(7) HA ALA 47 - H SER 38 far 0 98 0 - 8.0-10.4 Violated in 0 structures by 0.00 A. Peak 6464 from nnoeabs.peaks (3.49, 8.28, 114.78 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 38 + H SER 38 OK 100 100 100 100 2.3-2.5 1085=100, 1.8/1090=83...(9) HA LEU 51 - H SER 38 far 0 93 0 - 5.6-8.1 Violated in 0 structures by 0.00 A. Peak 6465 from nnoeabs.peaks (3.70, 8.28, 114.78 ppm; 4.12 A): 1 out of 4 assignments used, quality = 1.00: * HB3 SER 38 + H SER 38 OK 100 100 100 100 2.6-3.3 3.9=100 HA GLN 50 - H SER 38 far 0 100 0 - 7.6-10.9 HA LEU 55 - H SER 38 far 0 100 0 - 8.9-10.1 HD2 PRO 35 - H SER 38 far 0 100 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 6467 from nnoeabs.peaks (7.71, 7.71, 115.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 39 + H TYR 39 OK 100 100 - 100 Peak 6469 from nnoeabs.peaks (4.24, 7.71, 115.30 ppm; 3.73 A): 2 out of 4 assignments used, quality = 1.00: * HA SER 38 + H TYR 39 OK 100 100 100 100 2.4-3.5 3.6=100 HA ALA 24 + H TYR 39 OK 36 98 45 82 4.7-5.7 ~9199=32, 8954/3.0=32...(7) HA LEU 109 - H TYR 39 far 0 92 0 - 6.8-20.8 HA ALA 47 - H TYR 39 far 0 98 0 - 7.7-9.3 Violated in 0 structures by 0.00 A. Peak 6470 from nnoeabs.peaks (3.49, 7.71, 115.30 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 38 + H TYR 39 OK 100 100 100 100 1.9-3.8 1089=100, 1.8/1094=91...(6) HA LEU 51 - H TYR 39 far 0 93 0 - 7.2-9.9 Violated in 0 structures by 0.00 A. Peak 6471 from nnoeabs.peaks (3.70, 7.71, 115.30 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * HB3 SER 38 + H TYR 39 OK 100 100 100 100 3.4-3.6 1094=100, 1.8/1089=79...(6) HA GLN 50 - H TYR 39 far 0 100 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 6472 from nnoeabs.peaks (4.52, 7.71, 115.30 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 39 + H TYR 39 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6473 from nnoeabs.peaks (2.03, 7.71, 115.30 ppm; 4.38 A): 1 out of 3 assignments used, quality = 1.00: * HB2 TYR 39 + H TYR 39 OK 100 100 100 100 2.3-3.6 4.0=100 HG3 GLN 50 - H TYR 39 far 0 99 0 - 8.8-11.8 HG2 PRO 35 - H TYR 39 far 0 79 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 6474 from nnoeabs.peaks (2.51, 7.71, 115.30 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 39 + H TYR 39 OK 100 100 100 100 2.1-4.1 4.0=100 HE3 LYS 13 - H TYR 39 far 0 85 0 - 6.7-10.5 Violated in 0 structures by 0.00 A. Peak 6475 from nnoeabs.peaks (6.60, 7.71, 115.30 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 39 + H TYR 39 OK 100 100 100 100 1.8-3.8 4.5=100 Violated in 0 structures by 0.00 A. Peak 6478 from nnoeabs.peaks (9.07, 9.07, 121.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 40 + H PHE 40 OK 100 100 - 100 Peak 6479 from nnoeabs.peaks (7.71, 9.07, 121.99 ppm; 5.64 A): 2 out of 2 assignments used, quality = 1.00: * H TYR 39 + H PHE 40 OK 100 100 100 100 4.3-4.6 4.6=100 H LEU 51 + H PHE 40 OK 35 96 45 81 6.7-7.8 4.6/9210=33...(8) Violated in 0 structures by 0.00 A. Peak 6480 from nnoeabs.peaks (4.52, 9.07, 121.99 ppm; 2.93 A): 1 out of 2 assignments used, quality = 0.94: * HA TYR 39 + H PHE 40 OK 94 100 100 94 2.1-2.4 1101=69, 9199/8279=29...(9) HA ALA 45 - H PHE 40 far 0 98 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 6481 from nnoeabs.peaks (2.03, 9.07, 121.99 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: * HB2 TYR 39 + H PHE 40 OK 100 100 100 100 3.3-4.4 3.0/6480=87, 4.6=86...(4) HG3 GLN 50 - H PHE 40 far 0 99 0 - 7.0-8.9 HB2 GLN 49 - H PHE 40 far 0 84 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 6482 from nnoeabs.peaks (2.51, 9.07, 121.99 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 39 + H PHE 40 OK 100 100 100 100 2.6-4.4 4.6=100 HE3 LYS 13 - H PHE 40 far 0 85 0 - 7.1-11.3 Violated in 0 structures by 0.00 A. Peak 6483 from nnoeabs.peaks (6.60, 9.07, 121.99 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 39 + H PHE 40 OK 100 100 100 100 3.3-4.4 4.6=86, 3.7/6480=73...(9) Violated in 3 structures by 0.00 A. Peak 6485 from nnoeabs.peaks (5.03, 9.07, 121.99 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 40 + H PHE 40 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6486 from nnoeabs.peaks (2.66, 9.07, 121.99 ppm; 3.89 A): 1 out of 1 assignment used, quality = 0.99: * HB2 PHE 40 + H PHE 40 OK 99 100 100 99 2.4-3.0 4.1=88, 2.5/6488=72...(12) Violated in 0 structures by 0.00 A. Peak 6487 from nnoeabs.peaks (3.40, 9.07, 121.99 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 40 + H PHE 40 OK 100 100 100 100 3.6-3.9 4.1=100 HB3 TRP 48 - H PHE 40 far 0 100 0 - 8.6-10.5 HA ILE 77 - H PHE 40 far 0 100 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 6488 from nnoeabs.peaks (7.13, 9.07, 121.99 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.98: * QD PHE 40 + H PHE 40 OK 98 100 100 98 2.4-3.6 2.5/6486=55, 10749=52...(15) HZ PHE 40 - H PHE 40 far 0 61 0 - 5.8-6.7 Violated in 2 structures by 0.01 A. Peak 6491 from nnoeabs.peaks (9.31, 9.07, 121.99 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 41 + H PHE 40 OK 100 100 100 100 4.0-4.5 4.7=100 H TRP 42 - H PHE 40 far 0 100 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 6492 from nnoeabs.peaks (9.31, 9.31, 123.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 41 + H PHE 41 OK 100 100 - 100 Peak 6493 from nnoeabs.peaks (9.07, 9.31, 123.27 ppm; 5.35 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 40 + H PHE 41 OK 100 100 100 100 4.0-4.5 4.7=100 Violated in 0 structures by 0.00 A. Peak 6494 from nnoeabs.peaks (5.03, 9.31, 123.27 ppm; 3.19 A): 1 out of 2 assignments used, quality = 0.94: * HA PHE 40 + H PHE 41 OK 94 100 100 94 2.1-2.3 1123=77, 3.0/6496=33...(6) HA LEU 17 - H PHE 41 far 0 85 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 6495 from nnoeabs.peaks (2.66, 9.31, 123.27 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 40 + H PHE 41 OK 100 100 100 100 3.6-4.4 4.5=100 Violated in 0 structures by 0.00 A. Peak 6496 from nnoeabs.peaks (3.40, 9.31, 123.27 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 40 + H PHE 41 OK 100 100 100 100 2.7-3.7 4.5=87, 3.0/6494=80...(6) HB3 TRP 48 - H PHE 41 far 0 100 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 6497 from nnoeabs.peaks (7.13, 9.31, 123.27 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.99: * QD PHE 40 + H PHE 41 OK 99 100 100 99 3.4-4.3 4.6=78, 3.7/6494=67...(8) HZ PHE 40 - H PHE 41 far 0 61 0 - 7.6-8.4 Violated in 5 structures by 0.01 A. Peak 6500 from nnoeabs.peaks (4.61, 9.31, 123.27 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 41 + H PHE 41 OK 100 100 100 100 2.9-2.9 3.0=100 HB THR 37 - H PHE 41 far 0 90 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 6501 from nnoeabs.peaks (2.38, 9.31, 123.27 ppm; 3.92 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PHE 41 + H PHE 41 OK 100 100 100 100 2.1-3.6 4.0=96, 1.8/6502=82...(8) HG2 GLN 50 - H PHE 41 far 15 100 15 - 5.2-8.6 HB3 LEU 17 - H PHE 41 far 0 91 0 - 7.7-10.2 HG2 GLU 54 - H PHE 41 far 0 63 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 6502 from nnoeabs.peaks (3.03, 9.31, 123.27 ppm; 3.65 A): 1 out of 1 assignment used, quality = 0.99: * HB3 PHE 41 + H PHE 41 OK 99 100 100 99 2.1-3.6 4.0=78, 2.5/6503=67...(9) Violated in 0 structures by 0.00 A. Peak 6503 from nnoeabs.peaks (6.90, 9.31, 123.27 ppm; 3.40 A): 1 out of 3 assignments used, quality = 0.94: * QD PHE 41 + H PHE 41 OK 94 100 100 94 2.2-4.2 2.5/6502=54, 2.5/6501=49...(7) H LEU 17 - H PHE 41 far 0 88 0 - 8.8-11.6 HE22 GLN 19 - H PHE 41 far 0 63 0 - 8.8-17.7 Violated in 6 structures by 0.06 A. Peak 6506 from nnoeabs.peaks (9.30, 9.31, 123.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: H PHE 41 + H PHE 41 OK 100 100 - 100 Reference assignment not found: H TRP 42 - H PHE 41 Peak 6507 from nnoeabs.peaks (9.30, 9.30, 125.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H TRP 42 + H TRP 42 OK 100 100 - 100 H LEU 36 + H LEU 36 OK 69 69 - 100 Peak 6508 from nnoeabs.peaks (9.31, 9.30, 125.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: H TRP 42 + H TRP 42 OK 100 100 - 100 H LEU 36 + H LEU 36 OK 58 58 - 100 Reference assignment not found: H PHE 41 - H TRP 42 Peak 6509 from nnoeabs.peaks (4.61, 9.30, 125.35 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.96: * HA PHE 41 + H TRP 42 OK 96 100 100 96 2.2-2.3 3.6=88, 8132/9236=30...(8) HB THR 37 - H LEU 36 far 0 72 0 - 6.1-6.7 Violated in 0 structures by 0.00 A. Peak 6511 from nnoeabs.peaks (3.03, 9.30, 125.35 ppm; 5.64 A): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 41 + H TRP 42 OK 100 100 100 100 2.7-4.3 4.6=100 HE3 LYS 58 + H LEU 36 OK 37 69 55 96 6.5-8.1 8242/4.7=73, 9554/4.7=65...(4) Violated in 0 structures by 0.00 A. Peak 6515 from nnoeabs.peaks (5.62, 9.30, 125.35 ppm; 4.01 A): 2 out of 2 assignments used, quality = 1.00: * HA TRP 42 + H TRP 42 OK 100 100 100 100 2.8-2.9 3.0=100 HA ALA 22 + H TRP 42 OK 93 98 100 95 3.2-4.2 2.1/9236=57...(9) Violated in 0 structures by 0.00 A. Peak 6516 from nnoeabs.peaks (3.17, 9.30, 125.35 ppm; 3.86 A): 2 out of 3 assignments used, quality = 1.00: HB3 TRP 42 + H TRP 42 OK 100 100 100 100 2.7-3.0 3.8=100 * HB2 TRP 42 + H TRP 42 OK 100 100 100 100 3.7-4.0 3.8=100 HB3 ASP 46 - H TRP 42 far 0 100 0 - 8.0-9.9 Violated in 0 structures by 0.00 A. Peak 6517 from nnoeabs.peaks (3.17, 9.30, 125.35 ppm; 3.86 A): 2 out of 3 assignments used, quality = 1.00: * HB3 TRP 42 + H TRP 42 OK 100 100 100 100 2.7-3.0 3.8=100 HB2 TRP 42 + H TRP 42 OK 100 100 100 100 3.7-4.0 3.8=100 HB3 ASP 46 - H TRP 42 far 0 100 0 - 8.0-9.9 Violated in 0 structures by 0.00 A. Peak 6523 from nnoeabs.peaks (7.59, 7.59, 125.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 44 + H ARG 44 OK 100 100 - 100 Peak 6524 from nnoeabs.peaks (3.52, 7.59, 125.96 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 43 + H ARG 44 OK 100 100 100 100 3.3-3.4 3.6=100 HD2 PRO 43 + H ARG 44 OK 95 97 100 98 2.8-4.0 1.8/6530=73, 2.3/6528=49...(9) Violated in 0 structures by 0.00 A. Peak 6526 from nnoeabs.peaks (1.64, 7.59, 125.96 ppm; 3.68 A): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 43 + H ARG 44 OK 100 100 100 100 3.8-4.4 3.7=99, 3.0/6530=44...(8) HB2 ARG 44 + H ARG 44 OK 92 92 100 100 2.4-3.7 3.9=84, 1.8/1269=73...(16) Violated in 0 structures by 0.00 A. Peak 6527 from nnoeabs.peaks (1.48, 7.59, 125.96 ppm; 4.29 A): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 43 + H ARG 44 OK 99 100 100 99 3.0-3.2 4.8=73, 2.3/6530=68...(12) QB ALA 45 + H ARG 44 OK 92 98 100 94 5.0-5.4 2.9/6540=72, 8293/3.9=45...(7) Violated in 0 structures by 0.00 A. Peak 6528 from nnoeabs.peaks (1.92, 7.59, 125.96 ppm; 3.79 A): 2 out of 2 assignments used, quality = 0.98: * HG3 PRO 43 + H ARG 44 OK 95 100 100 95 4.4-4.5 2.3/6530=53, 4.8=51...(7) HB3 ARG 44 + H ARG 44 OK 61 61 100 100 2.2-3.6 3.9=91, 1.8/6532=45...(15) Violated in 0 structures by 0.00 A. Peak 6529 from nnoeabs.peaks (3.53, 7.59, 125.96 ppm; 4.49 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 43 + H ARG 44 OK 99 100 100 99 2.8-4.0 1.8/6530=80, 2.3/6528=52...(9) HA PRO 43 + H ARG 44 OK 97 97 100 100 3.3-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 6530 from nnoeabs.peaks (3.86, 7.59, 125.96 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.99: * HD3 PRO 43 + H ARG 44 OK 99 100 100 99 2.8-4.0 2.3/6528=51, 1210=47...(10) Violated in 0 structures by 0.00 A. Peak 6531 from nnoeabs.peaks (3.77, 7.59, 125.96 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 44 + H ARG 44 OK 100 100 100 100 2.6-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 6532 from nnoeabs.peaks (1.62, 7.59, 125.96 ppm; 3.36 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 44 + H ARG 44 OK 99 100 100 99 2.4-3.7 3.9=64, 1.8/1269=62...(16) HB3 PRO 43 + H ARG 44 OK 89 92 100 96 3.8-4.4 3.7=75, 3.0/6530=36...(8) Violated in 0 structures by 0.00 A. Peak 6533 from nnoeabs.peaks (1.89, 7.59, 125.96 ppm; 3.36 A): 2 out of 3 assignments used, quality = 0.99: * HB3 ARG 44 + H ARG 44 OK 98 100 100 98 2.2-3.6 1269=76, 1.8/6532=37...(13) HG3 PRO 43 + H ARG 44 OK 53 61 100 87 4.4-4.5 2.3/6530=40, 4.8=35...(7) HB2 LEU 17 - H ARG 44 far 0 84 0 - 8.7-10.9 Violated in 8 structures by 0.04 A. Peak 6534 from nnoeabs.peaks (1.57, 7.59, 125.96 ppm; 3.49 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 44 + H ARG 44 OK 98 100 100 98 1.8-4.7 2.9/1269=52, 1255/3.0=32...(18) HG3 ARG 44 + H ARG 44 OK 98 100 100 98 2.2-4.5 2.9/1269=52, 1255/3.0=32...(17) HG13 ILE 77 - H ARG 44 far 0 100 0 - 9.8-12.2 Violated in 7 structures by 0.15 A. Peak 6535 from nnoeabs.peaks (1.57, 7.59, 125.96 ppm; 3.49 A): 2 out of 3 assignments used, quality = 1.00: HG2 ARG 44 + H ARG 44 OK 98 100 100 98 1.8-4.7 2.9/1269=52, 1256/3.0=32...(18) * HG3 ARG 44 + H ARG 44 OK 98 100 100 98 2.2-4.5 2.9/1269=52, 1256/3.0=32...(17) HG13 ILE 77 - H ARG 44 far 0 100 0 - 9.8-12.2 Violated in 7 structures by 0.15 A. Peak 6536 from nnoeabs.peaks (2.97, 7.59, 125.96 ppm; 4.69 A): 2 out of 3 assignments used, quality = 1.00: HD3 ARG 44 + H ARG 44 OK 100 100 100 100 2.6-5.8 3.5/1269=74, 6.0=47...(17) * HD2 ARG 44 + H ARG 44 OK 100 100 100 100 2.7-5.4 3.5/1269=74, 6.0=47...(17) HB3 HIS 111 - H ARG 44 far 0 92 0 - 9.5-35.3 Violated in 0 structures by 0.00 A. Peak 6537 from nnoeabs.peaks (2.97, 7.59, 125.96 ppm; 4.69 A): 2 out of 3 assignments used, quality = 1.00: * HD3 ARG 44 + H ARG 44 OK 100 100 100 100 2.6-5.8 3.5/1269=74, 6.0=47...(17) HD2 ARG 44 + H ARG 44 OK 100 100 100 100 2.7-5.4 3.5/1269=74, 6.0=47...(17) HB3 HIS 111 - H ARG 44 far 0 91 0 - 9.5-35.3 Violated in 0 structures by 0.00 A. Peak 6538 from nnoeabs.peaks (8.73, 7.59, 125.96 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 45 + H ARG 44 OK 100 100 100 100 3.0-3.6 6540=100, 6542/3.9=51...(12) Violated in 0 structures by 0.00 A. Peak 6539 from nnoeabs.peaks (8.73, 8.73, 120.28 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ALA 45 + H ALA 45 OK 100 100 - 100 H ASN 85 + H ASN 85 OK 21 21 - 100 Peak 6540 from nnoeabs.peaks (7.59, 8.73, 120.28 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.99: * H ARG 44 + H ALA 45 OK 99 100 100 99 3.0-3.6 6538=85, 3.9/6542=46...(12) H GLN 49 - H ALA 45 far 0 87 0 - 7.6-8.7 Violated in 0 structures by 0.00 A. Peak 6541 from nnoeabs.peaks (3.77, 8.73, 120.28 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 44 + H ALA 45 OK 100 100 100 100 3.5-3.6 3.6=100 HA TRP 80 - H ASN 85 far 0 36 0 - 6.7-7.6 HB2 PHE 79 - H ASN 85 far 0 30 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 6542 from nnoeabs.peaks (1.62, 8.73, 120.28 ppm; 3.69 A): 1 out of 3 assignments used, quality = 0.98: * HB2 ARG 44 + H ALA 45 OK 98 100 100 98 2.0-3.5 4.1=71, 8293/2.9=45...(15) HB3 PRO 43 - H ALA 45 far 14 92 15 - 5.1-6.1 HB2 GLN 50 - H ALA 45 far 0 100 0 - 7.4-9.4 Violated in 0 structures by 0.00 A. Peak 6543 from nnoeabs.peaks (1.89, 8.73, 120.28 ppm; 4.27 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 44 + H ALA 45 OK 100 100 100 100 1.9-4.0 4.1=100 HG3 PRO 43 - H ALA 45 far 0 61 0 - 6.8-7.4 HB2 GLN 89 - H ASN 85 far 0 26 0 - 6.8-12.3 HB2 LEU 17 - H ALA 45 far 0 84 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 6544 from nnoeabs.peaks (1.57, 8.73, 120.28 ppm; 3.64 A): 2 out of 4 assignments used, quality = 0.99: * HG2 ARG 44 + H ALA 45 OK 91 100 100 91 2.8-4.6 5.1/6540=29, 1255/3.6=29...(11) HG3 ARG 44 + H ALA 45 OK 91 100 100 91 3.2-4.7 5.1/6540=29, 1255/3.6=29...(11) HB3 LEU 83 - H ASN 85 far 3 32 10 - 5.0-5.7 HG13 ILE 77 - H ALA 45 far 0 100 0 - 9.4-11.8 Violated in 15 structures by 0.09 A. Peak 6545 from nnoeabs.peaks (1.57, 8.73, 120.28 ppm; 3.64 A): 2 out of 4 assignments used, quality = 0.99: HG2 ARG 44 + H ALA 45 OK 91 100 100 91 2.8-4.6 5.1/6540=29, 1256/3.6=29...(11) * HG3 ARG 44 + H ALA 45 OK 91 100 100 91 3.2-4.7 5.1/6540=29, 1256/3.6=29...(11) HB3 LEU 83 - H ASN 85 far 3 33 10 - 5.0-5.7 HG13 ILE 77 - H ALA 45 far 0 100 0 - 9.4-11.8 Violated in 15 structures by 0.09 A. Peak 6547 from nnoeabs.peaks (2.97, 8.73, 120.28 ppm; 5.16 A): 2 out of 4 assignments used, quality = 1.00: * HD3 ARG 44 + H ALA 45 OK 100 100 100 100 4.4-6.1 3.5/6542=84, 1313=50...(8) HD2 ARG 44 + H ALA 45 OK 100 100 100 100 4.7-6.0 3.5/6542=84, 1313=50...(8) HB3 ASP 82 - H ASN 85 poor 19 24 100 82 5.1-6.1 3.0/10391=75...(5) HB3 HIS 111 - H ALA 45 far 0 91 0 - 9.5-33.8 Violated in 0 structures by 0.00 A. Peak 6548 from nnoeabs.peaks (4.51, 8.73, 120.28 ppm; 3.57 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 45 + H ALA 45 OK 100 100 100 100 2.9-2.9 3.0=100 HA GLN 89 - H ASN 85 far 0 35 0 - 7.3-10.7 HA LYS 88 - H ASN 85 far 0 33 0 - 7.9-8.4 HA GLN 19 - H ASN 85 far 0 32 0 - 8.4-11.7 HA TYR 39 - H ALA 45 far 0 98 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 6549 from nnoeabs.peaks (1.47, 8.73, 120.28 ppm; 3.07 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 45 + H ALA 45 OK 100 100 100 100 2.4-2.7 2.9=100 HG2 PRO 43 - H ALA 45 far 0 98 0 - 5.7-6.2 Violated in 0 structures by 0.00 A. Peak 6550 from nnoeabs.peaks (8.51, 8.73, 120.28 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 46 + H ALA 45 OK 100 100 100 100 2.1-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 6551 from nnoeabs.peaks (8.51, 8.51, 117.72 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ASP 46 + H ASP 46 OK 100 100 - 100 H ILE 67 + H ILE 67 OK 60 60 - 100 Peak 6553 from nnoeabs.peaks (4.51, 8.51, 117.72 ppm; 3.27 A): 2 out of 3 assignments used, quality = 0.99: * HA ALA 45 + H ASP 46 OK 99 100 100 99 2.1-3.2 1317=95, 2.1/6554=70, ~8298=19 HA ASP 65 + H ILE 67 OK 30 46 90 73 4.3-4.9 3.6/6865=35, 3.0/6849=32...(7) HA ASN 68 - H ILE 67 far 0 79 0 - 5.1-5.5 Violated in 0 structures by 0.00 A. Peak 6554 from nnoeabs.peaks (1.47, 8.51, 117.72 ppm; 3.04 A): 1 out of 5 assignments used, quality = 0.97: * QB ALA 45 + H ASP 46 OK 97 100 100 97 2.4-3.4 1321=86, 2.1/1317=55...(7) HG2 PRO 43 - H ASP 46 far 0 98 0 - 5.7-8.9 HB3 LEU 51 - H ILE 67 far 0 72 0 - 8.1-11.4 HB3 LEU 51 - H ASP 46 far 0 96 0 - 9.0-11.3 HG3 LYS 58 - H ILE 67 far 0 79 0 - 9.8-13.4 Violated in 12 structures by 0.07 A. Peak 6555 from nnoeabs.peaks (5.13, 8.51, 117.72 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 46 + H ASP 46 OK 100 100 100 100 2.3-2.8 3.0=100 HA ASN 20 - H ASP 46 far 0 90 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 6556 from nnoeabs.peaks (2.58, 8.51, 117.72 ppm; 3.69 A): 1 out of 2 assignments used, quality = 0.97: * HB2 ASP 46 + H ASP 46 OK 97 100 100 97 2.1-3.8 3.9=85, 1.8/6557=56...(4) HB3 ASP 53 - H ASP 46 far 0 91 0 - 8.8-11.8 Violated in 2 structures by 0.01 A. Peak 6557 from nnoeabs.peaks (3.17, 8.51, 117.72 ppm; 3.75 A): 2 out of 4 assignments used, quality = 0.99: * HB3 ASP 46 + H ASP 46 OK 98 100 100 98 2.2-4.0 3.9=90, 1.8/6556=76...(5) HB2 TRP 42 + H ASP 46 OK 28 100 50 56 2.7-6.0 1325/3.0=21...(6) HB3 TRP 42 - H ASP 46 far 10 100 10 - 4.0-7.6 HA LYS 52 - H ILE 67 far 0 74 0 - 6.4-7.8 Violated in 0 structures by 0.00 A. Peak 6558 from nnoeabs.peaks (7.86, 8.51, 117.72 ppm; 3.85 A): 2 out of 3 assignments used, quality = 0.99: * H ALA 47 + H ASP 46 OK 98 100 100 98 2.9-4.3 6561/3.0=71, 4.6=58...(9) H ARG 66 + H ILE 67 OK 60 60 100 100 2.3-2.5 6865=70, 6854/6849=39...(26) HE22 GLN 49 - H ASP 46 far 0 85 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 6559 from nnoeabs.peaks (7.86, 7.86, 125.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 47 + H ALA 47 OK 100 100 - 100 Peak 6560 from nnoeabs.peaks (8.51, 7.86, 125.61 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 46 + H ALA 47 OK 100 100 100 100 2.9-4.3 4.6=100 Violated in 0 structures by 0.00 A. Peak 6561 from nnoeabs.peaks (5.13, 7.86, 125.61 ppm; 3.13 A): 1 out of 2 assignments used, quality = 0.98: * HA ASP 46 + H ALA 47 OK 98 100 100 98 2.2-2.5 1326=91, 9274/2.9=40...(11) HA ASN 20 - H ALA 47 far 0 90 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 6563 from nnoeabs.peaks (3.17, 7.86, 125.61 ppm; 4.13 A): 3 out of 3 assignments used, quality = 1.00: * HB3 ASP 46 + H ALA 47 OK 99 100 100 99 3.8-4.7 3.0/6561=78, 4.6=73...(10) HB2 TRP 42 + H ALA 47 OK 95 100 100 95 1.9-3.2 4.2/9263=49, 8308/2.9=38...(12) HB3 TRP 42 + H ALA 47 OK 93 100 100 93 2.1-4.5 4.2/9263=49, 8308/2.9=38...(11) Violated in 0 structures by 0.00 A. Peak 6564 from nnoeabs.peaks (4.23, 7.86, 125.61 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 47 + H ALA 47 OK 100 100 100 100 2.7-2.9 2.9=100 HA ALA 24 - H ALA 47 far 0 85 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 6565 from nnoeabs.peaks (1.43, 7.86, 125.61 ppm; 3.12 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 47 + H ALA 47 OK 100 100 100 100 2.0-2.3 2.9=100 HB ILE 77 - H ALA 47 far 0 70 0 - 7.4-8.6 HB3 LYS 52 - H ALA 47 far 0 73 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 6566 from nnoeabs.peaks (6.75, 6.75, 115.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 49 + HE21 GLN 49 OK 100 100 - 100 Peak 6567 from nnoeabs.peaks (3.46, 6.75, 115.43 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 49 + HE21 GLN 49 OK 100 100 100 100 3.0-3.7 3.0/6569=79, 6574/1.7=76...(19) HA LEU 51 - HE21 GLN 49 far 0 97 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 6568 from nnoeabs.peaks (2.06, 6.75, 115.43 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLN 49 + HE21 GLN 49 OK 100 100 100 100 4.8-4.8 4.5=100 HG3 GLN 50 - HE21 GLN 49 far 0 95 0 - 6.9-8.6 Violated in 20 structures by 0.13 A. Peak 6569 from nnoeabs.peaks (2.25, 6.75, 115.43 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 49 + HE21 GLN 49 OK 100 100 100 100 3.4-3.6 6576/1.7=73, 1375/3.5=56...(14) HG3 GLU 54 - HE21 GLN 49 far 0 99 0 - 8.8-11.5 Violated in 20 structures by 0.18 A. Peak 6570 from nnoeabs.peaks (2.30, 6.75, 115.43 ppm; 3.20 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 49 + HE21 GLN 49 OK 100 100 100 100 3.7-3.8 3.5=77, 6577/1.7=72...(17) HG3 GLU 54 - HE21 GLN 49 far 0 63 0 - 8.8-11.5 Violated in 20 structures by 0.56 A. Peak 6571 from nnoeabs.peaks (2.45, 6.75, 115.43 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 49 + HE21 GLN 49 OK 100 100 100 100 4.0-4.1 3.5=93, 1.8/6570=77...(18) HB2 ASP 53 - HE21 GLN 49 far 8 79 10 - 4.2-10.1 Violated in 20 structures by 0.67 A. Peak 6572 from nnoeabs.peaks (7.83, 6.75, 115.43 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HE22 GLN 49 + HE21 GLN 49 OK 100 100 100 100 1.7-1.7 1.7=100 H ALA 47 - HE21 GLN 49 far 0 85 0 - 6.7-10.0 Violated in 0 structures by 0.00 A. Peak 6573 from nnoeabs.peaks (7.83, 7.83, 115.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 49 + HE22 GLN 49 OK 100 100 - 100 Peak 6574 from nnoeabs.peaks (3.46, 7.83, 115.43 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 49 + HE22 GLN 49 OK 100 100 100 100 1.9-2.8 3.0/6576=82, 6567/1.7=80...(17) HA LEU 51 - HE22 GLN 49 far 0 97 0 - 7.6-9.1 Violated in 0 structures by 0.00 A. Peak 6575 from nnoeabs.peaks (2.06, 7.83, 115.43 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLN 49 + HE22 GLN 49 OK 100 100 100 100 3.3-3.6 1.8/6576=96, 4.5=87...(15) HG3 GLN 50 - HE22 GLN 49 far 5 95 5 - 5.2-7.8 Violated in 0 structures by 0.00 A. Peak 6576 from nnoeabs.peaks (2.25, 7.83, 115.43 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 49 + HE22 GLN 49 OK 100 100 100 100 1.8-2.3 6569/1.7=69...(12) HG3 GLU 54 - HE22 GLN 49 far 0 99 0 - 8.6-11.1 Violated in 0 structures by 0.00 A. Peak 6577 from nnoeabs.peaks (2.30, 7.83, 115.43 ppm; 3.14 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 49 + HE22 GLN 49 OK 100 100 100 100 2.8-3.0 1379=77, 6570/1.7=68...(16) HG3 GLU 54 - HE22 GLN 49 far 0 63 0 - 8.6-11.1 Violated in 0 structures by 0.00 A. Peak 6578 from nnoeabs.peaks (2.45, 7.83, 115.43 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 49 + HE22 GLN 49 OK 100 100 100 100 3.4-3.5 1387=85, 1.8/6577=73...(16) HB2 ASP 53 - HE22 GLN 49 far 12 79 15 - 3.8-8.7 Violated in 20 structures by 0.25 A. Peak 6579 from nnoeabs.peaks (6.75, 7.83, 115.43 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 49 + HE22 GLN 49 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 6580 from nnoeabs.peaks (8.05, 8.05, 116.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 50 + H GLN 50 OK 100 100 - 100 Peak 6581 from nnoeabs.peaks (4.23, 8.05, 116.44 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.98: * HA ALA 47 + H GLN 50 OK 98 100 100 98 3.2-3.9 1340=56, 10414/6592=45...(10) HA ALA 24 - H GLN 50 far 0 85 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 6582 from nnoeabs.peaks (3.46, 8.05, 116.44 ppm; 4.14 A): 2 out of 2 assignments used, quality = 1.00: * HA GLN 49 + H GLN 50 OK 100 100 100 100 3.5-3.6 3.6=100 HA LEU 51 + H GLN 50 OK 94 97 100 97 5.2-5.6 3.6/6597=74, 2.9/6617=73...(7) Violated in 0 structures by 0.00 A. Peak 6583 from nnoeabs.peaks (2.06, 8.05, 116.44 ppm; 3.25 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 49 + H GLN 50 OK 97 100 100 97 2.4-2.8 1.8/6584=59, 1364=48...(10) HG3 GLN 50 + H GLN 50 OK 95 95 100 100 1.9-3.2 1.8/6592=70, 1430=63...(16) Violated in 0 structures by 0.00 A. Peak 6584 from nnoeabs.peaks (2.25, 8.05, 116.44 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.98: * HB3 GLN 49 + H GLN 50 OK 98 100 100 98 2.8-4.1 4.3=62, 1.8/1364=60...(7) HG3 GLU 54 - H GLN 50 far 0 99 0 - 6.3-8.6 Violated in 17 structures by 0.21 A. Peak 6585 from nnoeabs.peaks (2.30, 8.05, 116.44 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 49 + H GLN 50 OK 100 100 100 100 3.9-4.8 1.8/6586=85, 1375/4.3=62...(8) HG3 GLU 54 - H GLN 50 far 0 63 0 - 6.3-8.6 Violated in 18 structures by 0.17 A. Peak 6586 from nnoeabs.peaks (2.45, 8.05, 116.44 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.99: * HG3 GLN 49 + H GLN 50 OK 99 100 100 99 2.4-4.6 1.8/6585=64, 2.9/6584=58...(9) HB2 ASP 53 - H GLN 50 far 12 79 15 - 4.5-6.5 Violated in 3 structures by 0.13 A. Peak 6589 from nnoeabs.peaks (3.70, 8.05, 116.44 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 50 + H GLN 50 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 6590 from nnoeabs.peaks (1.63, 8.05, 116.44 ppm; 3.53 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLN 50 + H GLN 50 OK 100 100 100 100 3.5-3.6 4.0=68, 1.8/6591=66...(13) HB2 LEU 70 - H GLN 50 far 0 93 0 - 8.6-9.7 HB2 ARG 44 - H GLN 50 far 0 100 0 - 8.8-11.3 HB3 PRO 43 - H GLN 50 far 0 96 0 - 9.4-11.6 HB2 LEU 55 - H GLN 50 far 0 91 0 - 9.5-11.6 Violated in 20 structures by 0.05 A. Peak 6591 from nnoeabs.peaks (1.03, 8.05, 116.44 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 50 + H GLN 50 OK 100 100 100 100 2.3-2.8 4.0=84, 1.8/6590=80...(15) QG2 THR 37 - H GLN 50 far 0 71 0 - 6.9-8.6 Violated in 0 structures by 0.00 A. Peak 6592 from nnoeabs.peaks (2.39, 8.05, 116.44 ppm; 3.26 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 50 + H GLN 50 OK 100 100 100 100 2.4-3.2 1421=68, 1.8/1430=57...(14) HG2 GLU 56 - H GLN 50 far 0 100 0 - 9.1-10.5 HB2 PHE 41 - H GLN 50 far 0 100 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 6593 from nnoeabs.peaks (2.04, 8.05, 116.44 ppm; 3.25 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 50 + H GLN 50 OK 100 100 100 100 1.9-3.2 1.8/6592=70, 1430=66...(16) HB2 GLN 49 + H GLN 50 OK 92 95 100 97 2.4-2.8 1.8/6584=59, 1364=46...(10) Violated in 0 structures by 0.00 A. Peak 6595 from nnoeabs.peaks (7.35, 8.05, 116.44 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * HE22 GLN 50 + H GLN 50 OK 100 100 100 100 4.1-4.9 3.5/6592=81...(9) HZ3 TRP 42 - H GLN 50 far 0 96 0 - 7.3-9.5 HZ2 TRP 48 - H GLN 50 far 0 75 0 - 9.4-10.0 Violated in 13 structures by 0.06 A. Peak 6596 from nnoeabs.peaks (7.70, 8.05, 116.44 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 51 + H GLN 50 OK 100 100 100 100 2.6-3.1 6617=100, 6637/6597=60...(13) H TYR 39 - H GLN 50 far 0 96 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 6597 from nnoeabs.peaks (8.09, 8.05, 116.44 ppm; 2.78 A): 0 out of 1 assignment used, quality = 0.00: ! H LYS 52 - H GLN 50 poor 18 100 20 92 4.2-4.9 6635=83, 6637/6617=29...(7) Violated in 20 structures by 1.81 A. Peak 6598 from nnoeabs.peaks (6.37, 6.37, 109.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 50 + HE21 GLN 50 OK 100 100 - 100 Peak 6600 from nnoeabs.peaks (3.70, 6.37, 109.01 ppm; 5.02 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 50 + HE21 GLN 50 OK 100 100 100 100 4.9-5.4 6608/1.7=90, 1431/3.5=83...(6) HB3 SER 38 - HE21 GLN 50 far 0 100 0 - 8.7-12.5 Violated in 15 structures by 0.11 A. Peak 6603 from nnoeabs.peaks (2.39, 6.37, 109.01 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 50 + HE21 GLN 50 OK 100 100 100 100 3.6-4.1 3.5=100 HB2 PHE 41 - HE21 GLN 50 far 0 100 0 - 6.8-11.0 Violated in 4 structures by 0.00 A. Peak 6604 from nnoeabs.peaks (2.04, 6.37, 109.01 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLN 50 + HE21 GLN 50 OK 100 100 100 100 3.5-3.7 3.5=100 HB2 GLN 49 - HE21 GLN 50 far 0 95 0 - 6.4-8.3 HB2 TYR 39 - HE21 GLN 50 far 0 99 0 - 9.2-13.8 Violated in 3 structures by 0.00 A. Peak 6605 from nnoeabs.peaks (7.35, 6.37, 109.01 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 50 + HE21 GLN 50 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 6606 from nnoeabs.peaks (7.35, 7.35, 109.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 50 + HE22 GLN 50 OK 100 100 - 100 Peak 6608 from nnoeabs.peaks (3.70, 7.35, 109.01 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 50 + HE22 GLN 50 OK 100 100 100 100 4.4-4.7 1396=99, 1431/6612=73...(6) HB3 SER 38 - HE22 GLN 50 far 0 100 0 - 8.6-13.1 Violated in 19 structures by 0.05 A. Peak 6609 from nnoeabs.peaks (1.63, 7.35, 109.01 ppm; 5.46 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLN 50 + HE22 GLN 50 OK 100 100 100 100 2.1-4.3 4.5=100 HB2 ARG 44 - HE22 GLN 50 far 0 100 0 - 7.0-8.7 HB3 PRO 43 - HE22 GLN 50 far 0 96 0 - 8.6-11.5 Violated in 0 structures by 0.00 A. Peak 6610 from nnoeabs.peaks (1.03, 7.35, 109.01 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 50 + HE22 GLN 50 OK 100 100 100 100 2.6-4.6 4.5=100 QG2 THR 37 - HE22 GLN 50 far 0 71 0 - 7.1-10.6 Violated in 0 structures by 0.00 A. Peak 6611 from nnoeabs.peaks (2.39, 7.35, 109.01 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 50 + HE22 GLN 50 OK 100 100 100 100 2.5-3.6 3.5=100 HB2 PHE 41 - HE22 GLN 50 far 0 100 0 - 6.4-10.3 Violated in 0 structures by 0.00 A. Peak 6612 from nnoeabs.peaks (2.04, 7.35, 109.01 ppm; 3.48 A): 1 out of 3 assignments used, quality = 0.99: * HG3 GLN 50 + HE22 GLN 50 OK 99 100 100 99 2.3-2.7 3.5=96, 1431/6608=33...(5) HB2 GLN 49 - HE22 GLN 50 far 14 95 15 - 4.9-7.0 HB2 TYR 39 - HE22 GLN 50 far 0 99 0 - 9.1-13.7 Violated in 0 structures by 0.00 A. Peak 6613 from nnoeabs.peaks (6.37, 7.35, 109.01 ppm; 2.51 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 50 + HE22 GLN 50 OK 100 100 100 100 1.7-1.7 1.7=100 QE TYR 39 - HE22 GLN 50 far 0 91 0 - 8.0-14.6 Violated in 0 structures by 0.00 A. Peak 6614 from nnoeabs.peaks (7.70, 7.70, 120.84 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 51 + H LEU 51 OK 100 100 - 100 H LYS 84 + H LYS 84 OK 25 25 - 100 Peak 6615 from nnoeabs.peaks (4.23, 7.70, 120.84 ppm; 5.24 A): 2 out of 3 assignments used, quality = 1.00: * HA ALA 47 + H LEU 51 OK 100 100 100 100 3.9-4.6 6581/6617=82...(13) HA ALA 24 + H LEU 51 OK 41 85 80 60 5.7-7.3 8148/4.6=19...(9) HA SER 38 - H LEU 51 far 0 98 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 6616 from nnoeabs.peaks (3.46, 7.70, 120.84 ppm; 3.65 A): 2 out of 5 assignments used, quality = 1.00: HA LEU 51 + H LEU 51 OK 97 97 100 100 2.8-2.9 2.9=100 * HA GLN 49 + H LEU 51 OK 87 100 100 87 3.8-4.6 3.6/6617=50, 1439=35...(11) HB3 TRP 80 - H LYS 84 far 0 42 0 - 5.8-7.2 HA ARG 66 - H LEU 51 far 0 100 0 - 8.7-10.8 HB2 SER 38 - H LEU 51 far 0 71 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 6617 from nnoeabs.peaks (8.05, 7.70, 120.84 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 50 + H LEU 51 OK 100 100 100 100 2.6-3.1 6596=94, 6597/6637=58...(13) H LYS 88 - H LYS 84 far 0 48 0 - 5.4-6.0 Violated in 0 structures by 0.00 A. Peak 6618 from nnoeabs.peaks (3.70, 7.70, 120.84 ppm; 4.80 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 50 + H LEU 51 OK 100 100 100 100 3.4-3.6 3.6=100 HA LEU 83 + H LYS 84 OK 45 45 100 100 3.4-3.5 3.6=100 HB3 PHE 79 - H LYS 84 far 0 29 0 - 8.0-9.0 HA LEU 55 - H LEU 51 far 0 99 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 6619 from nnoeabs.peaks (1.63, 7.70, 120.84 ppm; 4.03 A): 1 out of 4 assignments used, quality = 0.99: * HB2 GLN 50 + H LEU 51 OK 99 100 100 99 3.2-3.9 4.6=66, 6590/6617=61...(9) HB2 LEU 70 - H LEU 51 far 0 93 0 - 7.1-8.2 HB2 LEU 55 - H LEU 51 far 0 91 0 - 7.3-9.4 HB2 ARG 66 - H LEU 51 far 0 65 0 - 8.1-9.9 Violated in 0 structures by 0.00 A. Peak 6620 from nnoeabs.peaks (1.03, 7.70, 120.84 ppm; 4.24 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 50 + H LEU 51 OK 100 100 100 100 2.3-3.2 1.8/6619=82, 4.6=77...(10) QG2 THR 37 + H LEU 51 OK 24 71 50 66 4.9-6.5 9185/2.9=21, ~9190=17...(10) Violated in 0 structures by 0.00 A. Peak 6625 from nnoeabs.peaks (3.47, 7.70, 120.84 ppm; 3.65 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 51 + H LEU 51 OK 100 100 100 100 2.8-2.9 2.9=100 HA GLN 49 + H LEU 51 OK 85 97 100 87 3.8-4.6 3.6/6617=50, 1439=36...(11) HB3 TRP 80 - H LYS 84 far 0 48 0 - 5.8-7.2 HA ARG 66 - H LEU 51 far 0 98 0 - 8.7-10.8 HB2 SER 38 - H LEU 51 far 0 93 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 6626 from nnoeabs.peaks (1.10, 7.70, 120.84 ppm; 3.30 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 51 + H LEU 51 OK 99 100 100 99 2.1-3.5 4.0=57, 1.8/6627=53...(22) HG LEU 51 + H LEU 51 OK 98 100 100 99 2.1-4.5 2.1/6629=52, 2.1/6630=39...(17) HG3 ARG 66 - H LEU 51 far 0 81 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 6627 from nnoeabs.peaks (1.48, 7.70, 120.84 ppm; 3.46 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LEU 51 + H LEU 51 OK 100 100 100 100 2.1-3.5 4.0=66, 1477/6629=48...(22) HB3 LYS 84 + H LYS 84 OK 25 27 100 92 2.1-3.1 4.0=64, 4.7/7462=19...(17) HD2 LYS 88 - H LYS 84 far 0 25 0 - 6.4-9.4 QB ALA 45 - H LEU 51 far 0 96 0 - 6.4-7.8 HD3 LYS 88 - H LYS 84 far 0 25 0 - 6.6-9.2 HB2 LEU 36 - H LEU 51 far 0 84 0 - 9.1-12.6 HB ILE 77 - H LEU 51 far 0 88 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 6628 from nnoeabs.peaks (1.11, 7.70, 120.84 ppm; 3.30 A): 2 out of 5 assignments used, quality = 1.00: HB2 LEU 51 + H LEU 51 OK 99 100 100 99 2.1-3.5 4.0=57, 1.8/6627=53...(22) * HG LEU 51 + H LEU 51 OK 99 100 100 99 2.1-4.5 2.1/6629=52, 1466=39...(17) HG3 ARG 66 - H LEU 51 far 0 91 0 - 9.5-11.5 QD1 LEU 36 - H LEU 51 far 0 59 0 - 9.5-10.6 HG3 LYS 13 - H LEU 51 far 0 61 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 6629 from nnoeabs.peaks (0.48, 7.70, 120.84 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 51 + H LEU 51 OK 100 100 100 100 3.6-4.3 1474=67, 1475/2.9=60...(22) HB2 LYS 52 - H LEU 51 far 0 100 0 - 6.1-6.4 QG2 VAL 14 - H LEU 51 far 0 85 0 - 8.8-9.8 HG12 ILE 77 - H LEU 51 far 0 88 0 - 8.9-10.2 Violated in 17 structures by 0.25 A. Peak 6630 from nnoeabs.peaks (0.86, 7.70, 120.84 ppm; 3.69 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 51 + H LEU 51 OK 100 100 100 100 1.8-4.3 2.1/6629=65, 1482=62...(24) HB2 LYS 84 + H LYS 84 OK 40 41 100 97 2.1-3.6 4.0=78, 1.8/3227=42...(17) QG2 VAL 25 - H LEU 51 poor 20 99 20 - 4.9-6.5 QD1 LEU 12 - H LEU 51 far 0 99 0 - 5.5-6.6 QG1 VAL 69 - H LEU 51 far 0 68 0 - 7.8-9.5 Violated in 0 structures by 0.00 A. Peak 6631 from nnoeabs.peaks (8.09, 7.70, 120.84 ppm; 3.40 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 52 + H LEU 51 OK 100 100 100 100 2.5-2.9 6637=97, 6597/6596=52...(16) H ASN 87 + H LYS 84 OK 25 49 80 66 4.7-5.3 10051/2.9=43...(4) Violated in 0 structures by 0.00 A. Peak 6632 from nnoeabs.peaks (8.38, 7.70, 120.84 ppm; 4.66 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 53 + H LEU 51 OK 100 100 100 100 3.8-4.5 6658=100, 6660/6637=80...(12) H TRP 48 + H LEU 51 OK 73 79 100 92 4.6-5.5 3.0/9404=66, 3.6/6615=35...(9) H ALA 73 - H LEU 51 far 0 100 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 6633 from nnoeabs.peaks (8.09, 8.09, 121.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 52 + H LYS 52 OK 100 100 - 100 Peak 6634 from nnoeabs.peaks (3.46, 8.09, 121.12 ppm; 3.60 A): 2 out of 3 assignments used, quality = 1.00: * HA GLN 49 + H LYS 52 OK 99 100 100 99 3.3-3.7 3.6/6597=58, 1354=48...(14) HA LEU 51 + H LYS 52 OK 97 97 100 100 3.5-3.6 3.6=100 HA ARG 66 - H LYS 52 far 0 100 0 - 7.1-8.8 Violated in 0 structures by 0.00 A. Peak 6635 from nnoeabs.peaks (8.05, 8.09, 121.12 ppm; 2.97 A): 1 out of 1 assignment used, quality = 0.20: * H GLN 50 + H LYS 52 OK 20 100 20 100 4.2-4.9 6597=100, 6617/6637=34...(7) Violated in 20 structures by 1.63 A. Peak 6637 from nnoeabs.peaks (7.70, 8.09, 121.12 ppm; 3.43 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 51 + H LYS 52 OK 100 100 100 100 2.5-2.9 6631=80, 6617/6597=55...(17) H VAL 69 - H LYS 52 far 0 98 0 - 8.1-10.1 Violated in 0 structures by 0.00 A. Peak 6638 from nnoeabs.peaks (3.47, 8.09, 121.12 ppm; 3.60 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 51 + H LYS 52 OK 100 100 100 100 3.5-3.6 3.6=100 HA GLN 49 + H LYS 52 OK 96 97 100 99 3.3-3.7 3.6/6597=58, 1354=46...(14) HA ARG 66 - H LYS 52 far 0 98 0 - 7.1-8.8 Violated in 0 structures by 0.00 A. Peak 6639 from nnoeabs.peaks (1.10, 8.09, 121.12 ppm; 3.51 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 51 + H LYS 52 OK 99 100 100 99 2.4-4.2 1.8/6640=72, 4.2=57...(18) HG LEU 51 + H LYS 52 OK 94 100 95 99 2.5-5.0 2.1/6643=59, 3.0/6640=54...(15) HG3 ARG 66 - H LYS 52 far 0 81 0 - 6.8-9.3 Violated in 1 structures by 0.01 A. Peak 6640 from nnoeabs.peaks (1.48, 8.09, 121.12 ppm; 3.51 A): 1 out of 4 assignments used, quality = 0.99: * HB3 LEU 51 + H LYS 52 OK 99 100 100 99 2.4-3.8 1465=60, 3.1/6643=47...(16) QB ALA 45 - H LYS 52 far 0 96 0 - 8.4-9.9 HB2 LEU 36 - H LYS 52 far 0 84 0 - 9.4-12.4 HG3 LYS 58 - H LYS 52 far 0 94 0 - 9.5-12.9 Violated in 4 structures by 0.06 A. Peak 6641 from nnoeabs.peaks (1.11, 8.09, 121.12 ppm; 3.51 A): 2 out of 4 assignments used, quality = 1.00: HB2 LEU 51 + H LYS 52 OK 99 100 100 99 2.4-4.2 1.8/6640=72, 4.2=57...(18) * HG LEU 51 + H LYS 52 OK 94 100 95 99 2.5-5.0 2.1/6643=59, 3.0/6640=54...(15) HG3 ARG 66 - H LYS 52 far 0 91 0 - 6.8-9.3 QD1 LEU 36 - H LYS 52 far 0 59 0 - 9.2-10.2 Violated in 1 structures by 0.01 A. Peak 6642 from nnoeabs.peaks (0.48, 8.09, 121.12 ppm; 3.10 A): 2 out of 3 assignments used, quality = 1.00: HB2 LYS 52 + H LYS 52 OK 99 100 100 99 3.5-3.6 1.8/6646=63, 4.0=46...(19) * QD2 LEU 51 + H LYS 52 OK 89 100 90 99 3.8-4.8 2.1/6643=46...(18) QG2 VAL 14 - H LYS 52 far 0 85 0 - 9.8-10.7 Violated in 20 structures by 0.28 A. Peak 6643 from nnoeabs.peaks (0.86, 8.09, 121.12 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.99: * QD1 LEU 51 + H LYS 52 OK 99 100 100 99 2.9-4.5 3.1/6640=61, 2.1/1481=58...(14) QG2 VAL 25 - H LYS 52 far 10 99 10 - 4.5-6.1 QD1 LEU 12 - H LYS 52 far 0 99 0 - 6.1-7.0 QG1 VAL 69 - H LYS 52 far 0 68 0 - 6.7-8.5 Violated in 13 structures by 0.18 A. Peak 6644 from nnoeabs.peaks (3.15, 8.09, 121.12 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 52 + H LYS 52 OK 100 100 100 100 2.8-2.8 3.0=100 HB3 ASP 46 - H LYS 52 far 0 97 0 - 7.0-9.1 HB2 TRP 42 - H LYS 52 far 0 96 0 - 9.5-11.5 HB3 TRP 42 - H LYS 52 far 0 96 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 6645 from nnoeabs.peaks (0.47, 8.09, 121.12 ppm; 3.10 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 52 + H LYS 52 OK 99 100 100 99 3.5-3.6 1.8/6646=63, 4.0=46...(19) QD2 LEU 51 + H LYS 52 OK 89 100 90 99 3.8-4.8 2.1/6643=46...(18) QG2 VAL 14 - H LYS 52 far 0 79 0 - 9.8-10.7 Violated in 20 structures by 0.28 A. Peak 6646 from nnoeabs.peaks (1.40, 8.09, 121.12 ppm; 3.29 A): 1 out of 4 assignments used, quality = 0.99: * HB3 LYS 52 + H LYS 52 OK 99 100 100 99 2.2-2.8 4.0=55, 2.9/6648=41...(24) HG LEU 70 - H LYS 52 far 11 73 15 - 4.3-6.0 QB ALA 47 - H LYS 52 far 0 73 0 - 6.3-6.9 HD3 LYS 58 - H LYS 52 far 0 70 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 6647 from nnoeabs.peaks (0.79, 8.09, 121.12 ppm; 3.80 A): 2 out of 7 assignments used, quality = 1.00: * HG2 LYS 52 + H LYS 52 OK 100 100 100 100 1.8-2.9 1.8/6648=69, 2.9/6646=67...(23) QG2 VAL 69 + H LYS 52 OK 54 97 60 92 4.3-6.0 8577/8327=50...(16) QD1 ILE 23 - H LYS 52 poor 17 59 35 81 5.0-5.8 8058/9424=35...(10) HB3 LEU 55 - H LYS 52 far 0 87 0 - 5.3-7.4 QD1 ILE 67 - H LYS 52 far 0 99 0 - 6.3-10.1 QD2 LEU 36 - H LYS 52 far 0 100 0 - 7.3-8.7 QG2 ILE 23 - H LYS 52 far 0 99 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 6648 from nnoeabs.peaks (0.94, 8.09, 121.12 ppm; 3.98 A): 1 out of 5 assignments used, quality = 1.00: * HG3 LYS 52 + H LYS 52 OK 100 100 100 100 2.8-4.1 2.9/6646=72, 2.9/6650=63...(17) QG1 VAL 25 - H LYS 52 far 0 68 0 - 6.1-7.4 QG2 ILE 67 - H LYS 52 far 0 57 0 - 7.8-9.5 QG2 THR 74 - H LYS 52 far 0 90 0 - 9.5-10.2 QG1 VAL 76 - H LYS 52 far 0 100 0 - 9.6-12.0 Violated in 3 structures by 0.01 A. Peak 6649 from nnoeabs.peaks (1.24, 8.09, 121.12 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 52 + H LYS 52 OK 100 100 100 100 3.6-4.2 1.8/6650=86, 1550=78...(16) HG13 ILE 23 - H LYS 52 far 0 96 0 - 8.0-9.0 HG2 LYS 58 - H LYS 52 far 0 63 0 - 9.7-12.2 HG12 ILE 67 - H LYS 52 far 0 100 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 6650 from nnoeabs.peaks (1.16, 8.09, 121.12 ppm; 3.81 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 52 + H LYS 52 OK 100 100 100 100 3.3-4.2 1.8/6649=63, 3.4/6646=59...(15) HG3 ARG 66 - H LYS 52 far 0 84 0 - 6.8-9.3 HB2 LEU 12 - H LYS 52 far 0 88 0 - 8.1-9.8 QD1 LEU 36 - H LYS 52 far 0 99 0 - 9.2-10.2 Violated in 10 structures by 0.06 A. Peak 6653 from nnoeabs.peaks (8.38, 8.09, 121.12 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 53 + H LYS 52 OK 100 100 100 100 2.6-2.9 6660=100, 6680/6654=43...(13) H TRP 48 - H LYS 52 far 0 79 0 - 5.9-6.8 H ALA 73 - H LYS 52 far 0 100 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 6654 from nnoeabs.peaks (7.64, 8.09, 121.12 ppm; 3.89 A): 1 out of 1 assignment used, quality = 0.95: * H GLU 54 + H LYS 52 OK 95 100 100 95 3.8-4.2 6680/6660=66...(12) Violated in 16 structures by 0.14 A. Peak 6655 from nnoeabs.peaks (8.38, 8.38, 117.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ASP 53 + H ASP 53 OK 100 100 - 100 H ASP 18 + H ASP 18 OK 85 85 - 100 Peak 6656 from nnoeabs.peaks (3.46, 8.38, 117.91 ppm; 3.97 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 49 + H ASP 53 OK 98 100 100 98 3.4-4.6 1356/1527=42...(15) HA LEU 51 + H ASP 53 OK 96 97 100 98 4.2-4.9 3.6/6660=61...(14) HA ARG 66 - H ASP 53 far 0 100 0 - 8.4-10.1 HB3 TRP 80 - H ASP 18 far 0 83 0 - 8.5-12.1 Violated in 7 structures by 0.03 A. Peak 6657 from nnoeabs.peaks (3.70, 8.38, 117.91 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.98: * HA GLN 50 + H ASP 53 OK 98 100 100 98 3.5-4.1 1398=79, 3.6/6658=50...(8) HA LEU 55 - H ASP 53 far 0 99 0 - 6.9-7.2 HA GLU 63 - H ASP 53 far 0 85 0 - 9.8-11.8 Violated in 1 structures by 0.00 A. Peak 6658 from nnoeabs.peaks (7.70, 8.38, 117.91 ppm; 4.22 A): 1 out of 2 assignments used, quality = 0.98: * H LEU 51 + H ASP 53 OK 98 100 100 98 3.8-4.5 6637/6660=69...(13) HE3 TRP 16 - H ASP 18 far 0 86 0 - 6.2-9.5 Violated in 10 structures by 0.07 A. Peak 6659 from nnoeabs.peaks (3.47, 8.38, 117.91 ppm; 3.97 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 51 + H ASP 53 OK 99 100 100 99 4.2-4.9 3.6/6660=61...(14) HA GLN 49 + H ASP 53 OK 95 97 100 98 3.4-4.6 1356/1527=41...(15) HA ARG 66 - H ASP 53 far 0 98 0 - 8.4-10.1 HB3 TRP 80 - H ASP 18 far 0 92 0 - 8.5-12.1 Violated in 7 structures by 0.03 A. Peak 6660 from nnoeabs.peaks (8.09, 8.38, 117.91 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 52 + H ASP 53 OK 100 100 100 100 2.6-2.9 6653=96, 6654/6680=42...(13) H LEU 109 - H ASP 18 far 0 53 0 - 8.6-24.2 Violated in 0 structures by 0.00 A. Peak 6661 from nnoeabs.peaks (3.15, 8.38, 117.91 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 52 + H ASP 53 OK 100 100 100 100 3.5-3.6 3.6=100 HB2 TRP 16 - H ASP 18 far 0 84 0 - 6.3-8.1 HB3 ASP 46 - H ASP 53 far 0 97 0 - 7.3-9.6 Violated in 0 structures by 0.00 A. Peak 6662 from nnoeabs.peaks (0.47, 8.38, 117.91 ppm; 3.76 A): 1 out of 4 assignments used, quality = 0.99: * HB2 LYS 52 + H ASP 53 OK 99 100 100 99 3.3-4.1 1.8/1527=57, 4.7=53...(11) QD2 LEU 15 - H ASP 18 far 0 62 0 - 5.6-8.6 QD2 LEU 51 - H ASP 53 far 0 100 0 - 6.0-6.8 QG2 VAL 14 - H ASP 18 far 0 67 0 - 10.0-11.2 Violated in 3 structures by 0.04 A. Peak 6663 from nnoeabs.peaks (1.40, 8.38, 117.91 ppm; 3.56 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LYS 52 + H ASP 53 OK 99 100 100 99 2.2-4.1 1.8/6662=67...(15) HG LEU 17 + H ASP 18 OK 70 88 100 79 4.4-4.7 446/3.6=33, 6186/4.6=25...(7) HG LEU 70 - H ASP 53 far 0 73 0 - 6.7-7.7 QB ALA 47 - H ASP 53 far 0 73 0 - 7.7-8.4 HG3 LYS 84 - H ASP 18 far 0 80 0 - 8.1-13.0 HD3 LYS 84 - H ASP 18 far 0 75 0 - 8.2-14.0 HD3 LYS 58 - H ASP 53 far 0 70 0 - 8.5-11.4 Violated in 8 structures by 0.06 A. Peak 6664 from nnoeabs.peaks (0.79, 8.38, 117.91 ppm; 4.92 A): 2 out of 9 assignments used, quality = 1.00: * HG2 LYS 52 + H ASP 53 OK 100 100 100 100 1.9-4.2 4.8=100 HB3 LEU 55 + H ASP 53 OK 60 87 75 93 5.6-7.3 4.0/6674=83...(7) QG2 VAL 69 - H ASP 53 poor 18 97 25 75 6.1-7.6 8577/9843=31...(7) QG2 ILE 90 - H ASP 18 far 13 88 15 - 4.7-12.6 QD2 LEU 109 - H ASP 18 far 0 49 0 - 6.8-21.1 QD1 ILE 23 - H ASP 53 far 0 59 0 - 6.8-7.9 QD1 ILE 67 - H ASP 53 far 0 99 0 - 7.1-10.8 QD2 LEU 36 - H ASP 53 far 0 100 0 - 7.6-9.2 QG2 ILE 23 - H ASP 18 far 0 89 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 6665 from nnoeabs.peaks (0.94, 8.38, 117.91 ppm; 4.74 A): 1 out of 6 assignments used, quality = 1.00: * HG3 LYS 52 + H ASP 53 OK 100 100 100 100 2.1-5.0 4.8=95, 2.9/6662=83...(10) QG1 VAL 25 - H ASP 53 far 0 68 0 - 7.0-8.6 QG1 VAL 14 - H ASP 18 far 0 90 0 - 8.3-9.0 HB2 LEU 15 - H ASP 18 far 0 84 0 - 8.5-9.3 QG2 ILE 67 - H ASP 53 far 0 57 0 - 9.1-10.7 QG1 VAL 76 - H ASP 18 far 0 92 0 - 10.0-12.5 Violated in 10 structures by 0.08 A. Peak 6667 from nnoeabs.peaks (1.16, 8.38, 117.91 ppm; 4.79 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 52 + H ASP 53 OK 100 100 100 100 4.2-5.1 1571=100, 6650/6660=77...(12) HG3 ARG 66 - H ASP 53 far 0 84 0 - 7.3-9.8 QD1 LEU 36 - H ASP 53 far 0 99 0 - 9.1-10.1 Violated in 5 structures by 0.03 A. Peak 6670 from nnoeabs.peaks (4.10, 8.38, 117.91 ppm; 3.18 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 53 + H ASP 53 OK 100 100 100 100 2.8-2.9 3.0=100 HA GLU 110 - H ASP 18 far 0 74 0 - 8.0-27.5 Violated in 0 structures by 0.00 A. Peak 6671 from nnoeabs.peaks (2.48, 8.38, 117.91 ppm; 3.20 A): 1 out of 4 assignments used, quality = 0.95: * HB2 ASP 53 + H ASP 53 OK 95 100 100 95 2.1-3.4 1.8/6672=70, 1603=65...(6) HG3 GLN 49 - H ASP 53 poor 18 79 35 64 4.1-7.2 3.5/9363=27, 3.5/9448=26...(6) HB3 ASN 20 - H ASP 18 far 9 62 15 - 4.3-7.4 HB3 TYR 39 - H ASP 18 far 0 67 0 - 9.7-13.0 Violated in 8 structures by 0.03 A. Peak 6672 from nnoeabs.peaks (2.56, 8.38, 117.91 ppm; 3.18 A): 1 out of 2 assignments used, quality = 0.93: * HB3 ASP 53 + H ASP 53 OK 93 100 100 93 2.1-3.3 1609=60, 1.8/6671=58...(4) HB2 ASP 46 - H ASP 53 far 0 91 0 - 7.0-9.0 Violated in 4 structures by 0.01 A. Peak 6673 from nnoeabs.peaks (7.64, 8.38, 117.91 ppm; 3.21 A): 1 out of 4 assignments used, quality = 1.00: * H GLU 54 + H ASP 53 OK 100 100 100 100 2.5-2.8 6680=100, 6696/6674=52...(16) HD21 ASN 20 - H ASP 18 far 14 92 15 - 4.0-8.7 HE21 GLN 19 - H ASP 18 poor 8 91 30 31 3.9-7.5 10305/3.9=15...(7) HD21 ASN 108 - H ASP 18 far 0 92 0 - 9.8-24.3 Violated in 0 structures by 0.00 A. Peak 6674 from nnoeabs.peaks (8.44, 8.38, 117.91 ppm; 2.91 A): 1 out of 3 assignments used, quality = 0.88: * H LEU 55 + H ASP 53 OK 88 100 100 88 4.0-4.4 6694=53, 6696/6680=40...(10) H ALA 22 - H ASP 18 far 0 86 0 - 7.2-7.7 H TRP 48 - H ASP 53 far 0 79 0 - 7.8-8.6 Violated in 20 structures by 1.27 A. Peak 6675 from nnoeabs.peaks (7.64, 7.64, 120.64 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLU 54 + H GLU 54 OK 100 100 - 100 H LYS 84 + H LYS 84 OK 76 76 - 100 Peak 6676 from nnoeabs.peaks (3.70, 7.64, 120.64 ppm; 3.85 A): 3 out of 4 assignments used, quality = 1.00: HA LEU 55 + H GLU 54 OK 97 99 100 98 5.1-5.3 3.0/6696=70, 3.6/6690=47...(9) HA LEU 83 + H LYS 84 OK 84 84 100 100 3.4-3.5 3.6=100 * HA GLN 50 + H GLU 54 OK 84 100 100 84 3.9-4.8 6657/6680=54...(4) HB3 PHE 79 - H LYS 84 far 0 59 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 6677 from nnoeabs.peaks (3.47, 7.64, 120.64 ppm; 3.81 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 51 + H GLU 54 OK 100 100 100 100 3.3-3.7 1447=99, 1448/6685=50...(16) HB3 TRP 80 - H LYS 84 far 0 88 0 - 5.8-7.2 HA GLN 49 - H GLU 54 far 0 97 0 - 5.9-6.9 HA ARG 66 - H GLU 54 far 0 98 0 - 8.0-9.3 HB2 SER 38 - H GLU 54 far 0 93 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 6678 from nnoeabs.peaks (8.09, 7.64, 120.64 ppm; 4.27 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 52 + H GLU 54 OK 100 100 100 100 3.8-4.2 6654=100, 6660/6680=76...(12) H ASN 87 + H LYS 84 OK 79 89 100 90 4.7-5.3 10051/2.9=67...(7) Violated in 0 structures by 0.00 A. Peak 6680 from nnoeabs.peaks (8.38, 7.64, 120.64 ppm; 3.08 A): 1 out of 2 assignments used, quality = 0.99: * H ASP 53 + H GLU 54 OK 99 100 100 99 2.5-2.8 6673=82, 6674/6696=48...(16) H TRP 48 - H GLU 54 far 0 79 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 6681 from nnoeabs.peaks (4.10, 7.64, 120.64 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 53 + H GLU 54 OK 100 100 100 100 3.5-3.5 3.6=87, 3.0/6680=59...(8) HA LYS 58 - H GLU 54 far 0 100 0 - 9.0-9.6 Violated in 20 structures by 0.08 A. Peak 6682 from nnoeabs.peaks (2.48, 7.64, 120.64 ppm; 3.52 A): 2 out of 6 assignments used, quality = 0.99: * HB2 ASP 53 + H GLU 54 OK 98 100 100 98 2.9-3.6 1.8/6683=74, 1607=70...(5) HG3 GLN 86 + H LYS 84 OK 35 70 95 53 4.4-5.0 10026/3.6=24...(6) HG3 GLN 81 - H LYS 84 poor 16 80 20 - 4.5-6.9 HG3 GLN 49 - H GLU 54 far 0 79 0 - 6.0-9.5 HE2 LYS 98 - H LYS 84 far 0 50 0 - 8.7-13.5 HE3 LYS 98 - H LYS 84 far 0 56 0 - 8.8-13.2 Violated in 0 structures by 0.00 A. Peak 6683 from nnoeabs.peaks (2.56, 7.64, 120.64 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.97: * HB3 ASP 53 + H GLU 54 OK 97 100 100 97 2.8-3.5 1613=58, 1.8/1607=58...(5) HB2 ASP 46 - H GLU 54 far 0 91 0 - 8.6-10.5 Violated in 7 structures by 0.01 A. Peak 6684 from nnoeabs.peaks (4.04, 7.64, 120.64 ppm; 3.13 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 54 + H GLU 54 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6685 from nnoeabs.peaks (1.96, 7.64, 120.64 ppm; 3.01 A): 1 out of 7 assignments used, quality = 0.99: * HB2 GLU 54 + H GLU 54 OK 99 100 100 99 2.1-3.6 1.8/6686=70, 1624=50...(18) HB3 GLN 89 - H LYS 84 far 0 88 0 - 6.0-11.9 HB3 GLN 19 - H LYS 84 far 0 73 0 - 8.0-12.3 HG13 ILE 90 - H LYS 84 far 0 88 0 - 8.1-14.3 HB ILE 90 - H LYS 84 far 0 62 0 - 8.7-14.5 HB VAL 69 - H GLU 54 far 0 96 0 - 9.0-10.2 HB3 LEU 70 - H GLU 54 far 0 99 0 - 9.5-10.3 Violated in 18 structures by 0.41 A. Peak 6686 from nnoeabs.peaks (2.14, 7.64, 120.64 ppm; 2.95 A): 1 out of 2 assignments used, quality = 0.99: * HB3 GLU 54 + H GLU 54 OK 99 100 100 99 2.1-3.4 1.8/6685=65, 1632=52...(17) HG12 ILE 90 - H LYS 84 far 0 87 0 - 8.3-14.9 Violated in 2 structures by 0.04 A. Peak 6687 from nnoeabs.peaks (2.35, 7.64, 120.64 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 54 + H GLU 54 OK 100 100 100 100 3.7-3.8 1639=98, 1.8/6688=73...(14) HG2 GLU 56 - H GLU 54 far 6 61 10 - 4.9-6.2 HB2 GLN 81 - H LYS 84 far 0 86 0 - 5.4-6.0 Violated in 20 structures by 0.06 A. Peak 6688 from nnoeabs.peaks (2.26, 7.64, 120.64 ppm; 3.68 A): 1 out of 8 assignments used, quality = 1.00: * HG3 GLU 54 + H GLU 54 OK 100 100 100 100 2.5-3.8 1646=91, 1.8/6687=74...(13) HG2 GLN 89 - H LYS 84 far 8 82 10 - 4.3-11.7 HG3 GLN 89 - H LYS 84 far 4 70 5 - 3.7-13.1 HB2 GLN 86 - H LYS 84 far 0 88 0 - 5.3-6.9 HG2 GLN 86 - H LYS 84 far 0 72 0 - 6.1-6.8 HB3 GLN 49 - H GLU 54 far 0 99 0 - 6.5-8.8 HG2 GLN 49 - H GLU 54 far 0 63 0 - 7.5-9.5 HB2 GLN 19 - H LYS 84 far 0 89 0 - 8.0-12.6 Violated in 2 structures by 0.01 A. Peak 6689 from nnoeabs.peaks (8.44, 7.64, 120.64 ppm; 2.97 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 55 + H GLU 54 OK 100 100 100 100 2.4-2.7 6696=81, 6674/6680=46...(15) H ASP 82 + H LYS 84 OK 33 79 100 42 3.7-4.0 10361/4.5=20...(6) H TRP 48 - H GLU 54 far 0 79 0 - 9.3-9.8 H ASN 78 - H LYS 84 far 0 86 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 6690 from nnoeabs.peaks (8.54, 7.64, 120.64 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 56 + H GLU 54 OK 100 100 100 100 3.9-4.3 6713=80, 6715/6696=74...(13) Violated in 5 structures by 0.03 A. Peak 6691 from nnoeabs.peaks (8.44, 8.44, 116.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 55 + H LEU 55 OK 100 100 - 100 H ASN 78 + H ASN 78 OK 97 97 - 100 Peak 6692 from nnoeabs.peaks (3.47, 8.44, 116.32 ppm; 5.35 A): 3 out of 4 assignments used, quality = 1.00: * HA LEU 51 + H LEU 55 OK 100 100 100 100 3.9-5.1 6677/6696=90...(15) HA ARG 66 + H LEU 55 OK 92 98 95 98 6.1-7.2 8421/6706=46...(17) HB3 TRP 80 + H ASN 78 OK 88 99 95 94 4.9-7.3 2428/3.6=84...(5) HA GLN 49 - H LEU 55 far 0 97 0 - 7.4-8.3 Violated in 0 structures by 0.00 A. Peak 6693 from nnoeabs.peaks (3.15, 8.44, 116.32 ppm; 4.90 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 52 + H LEU 55 OK 100 100 100 100 3.1-3.7 1501=100, 3.6/6674=89...(11) HB3 PHE 99 - H ASN 78 far 0 67 0 - 9.0-10.7 HB3 TRP 42 - H ASN 78 far 0 93 0 - 9.3-10.7 HB2 TRP 42 - H ASN 78 far 0 93 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 6694 from nnoeabs.peaks (8.38, 8.44, 116.32 ppm; 3.20 A): 2 out of 4 assignments used, quality = 1.00: * H ASP 53 + H LEU 55 OK 100 100 100 100 4.0-4.4 6674=100, 6680/6696=49...(10) H ILE 77 + H ASN 78 OK 42 59 100 72 2.5-2.8 4.7=32, 2438/3.9=19...(13) H ALA 73 - H ASN 78 far 0 99 0 - 7.7-8.0 H TRP 48 - H ASN 78 far 0 76 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 6695 from nnoeabs.peaks (4.10, 8.44, 116.32 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 53 + H LEU 55 OK 100 100 100 100 4.0-4.5 3.0/6674=88...(6) HA LYS 58 - H LEU 55 far 0 100 0 - 7.6-8.1 Violated in 2 structures by 0.01 A. Peak 6696 from nnoeabs.peaks (7.64, 8.44, 116.32 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 54 + H LEU 55 OK 100 100 100 100 2.4-2.7 6689=75, 6680/6674=53...(16) H LYS 84 - H ASN 78 far 0 88 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 6697 from nnoeabs.peaks (4.04, 8.44, 116.32 ppm; 3.88 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 54 + H LEU 55 OK 100 100 100 100 3.5-3.6 3.6=100 HA GLU 75 + H ASN 78 OK 92 95 100 97 3.3-3.6 2357=48, 2359/4.1=44...(13) Violated in 0 structures by 0.00 A. Peak 6698 from nnoeabs.peaks (1.96, 8.44, 116.32 ppm; 3.53 A): 1 out of 6 assignments used, quality = 1.00: * HB2 GLU 54 + H LEU 55 OK 100 100 100 100 3.1-3.7 1630=99, 1.8/1638=67...(17) HB VAL 69 - H LEU 55 far 0 96 0 - 8.3-8.9 HB2 GLN 72 - H ASN 78 far 0 65 0 - 8.3-9.3 HB3 LEU 70 - H LEU 55 far 0 99 0 - 8.5-9.7 HB3 GLN 27 - H LEU 55 far 0 91 0 - 9.0-10.7 HB2 GLN 27 - H LEU 55 far 0 94 0 - 9.0-10.4 Violated in 4 structures by 0.01 A. Peak 6699 from nnoeabs.peaks (2.14, 8.44, 116.32 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 54 + H LEU 55 OK 100 100 100 100 2.7-3.4 1638=100, 1.8/6698=84...(16) HG3 GLU 63 - H LEU 55 far 0 79 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 6702 from nnoeabs.peaks (3.71, 8.44, 116.32 ppm; 3.48 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 55 + H LEU 55 OK 100 100 100 100 2.9-2.9 3.0=100 HA GLN 50 - H LEU 55 far 0 99 0 - 6.4-7.1 HA GLU 63 - H LEU 55 far 0 70 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 6703 from nnoeabs.peaks (1.60, 8.44, 116.32 ppm; 3.42 A): 4 out of 9 assignments used, quality = 1.00: * HB2 LEU 55 + H LEU 55 OK 99 100 100 99 2.5-3.7 4.0=63, 3.0/6705=57...(18) HB2 ARG 66 + H LEU 55 OK 60 96 75 83 4.5-5.5 1673/4.0=18...(19) HG13 ILE 77 + H ASN 78 OK 42 72 75 78 4.4-5.2 2423/3.6=30, 2.1/2469=21...(9) HD2 LYS 58 + H LEU 55 OK 27 95 35 82 4.4-7.7 ~9565=25, ~9564=17...(18) HG LEU 36 - H LEU 55 far 0 61 0 - 5.3-6.6 HB2 GLN 50 - H LEU 55 far 0 91 0 - 7.0-8.1 HB2 LEU 70 - H LEU 55 far 0 100 0 - 8.4-9.3 HG13 ILE 67 - H LEU 55 far 0 100 0 - 9.0-10.6 QB ALA 62 - H LEU 55 far 0 81 0 - 9.4-10.0 Violated in 3 structures by 0.00 A. Peak 6704 from nnoeabs.peaks (0.77, 8.44, 116.32 ppm; 3.69 A): 2 out of 9 assignments used, quality = 1.00: * HB3 LEU 55 + H LEU 55 OK 100 100 100 100 2.5-3.7 4.0=79, 3.0/6705=65...(18) QD2 LEU 36 + H LEU 55 OK 63 91 80 87 4.7-5.8 8248/6707=34...(15) QG2 VAL 69 - H LEU 55 far 0 99 0 - 5.3-5.8 HG2 LYS 52 - H LEU 55 far 0 87 0 - 5.5-6.2 QG2 ILE 23 - H ASN 78 far 0 67 0 - 5.8-6.7 QD1 ILE 23 - H ASN 78 far 0 94 0 - 6.6-7.4 QD1 ILE 67 - H LEU 55 far 0 73 0 - 6.8-9.7 QD1 ILE 23 - H LEU 55 far 0 96 0 - 8.2-8.8 QG2 ILE 90 - H ASN 78 far 0 96 0 - 8.8-17.3 Violated in 0 structures by 0.00 A. Peak 6705 from nnoeabs.peaks (1.74, 8.44, 116.32 ppm; 3.21 A): 1 out of 7 assignments used, quality = 0.99: * HG LEU 55 + H LEU 55 OK 99 100 100 99 1.9-2.5 2.1/6706=58, 2.1/6707=57...(19) HB3 ARG 66 - H LEU 55 far 0 79 0 - 4.7-6.3 HB VAL 25 - H LEU 55 far 0 65 0 - 5.9-6.6 HB3 LEU 36 - H LEU 55 far 0 100 0 - 7.1-9.0 HB ILE 23 - H ASN 78 far 0 72 0 - 8.7-9.8 HG12 ILE 23 - H ASN 78 far 0 85 0 - 9.7-10.7 HG12 ILE 23 - H LEU 55 far 0 88 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 6706 from nnoeabs.peaks (0.43, 8.44, 116.32 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 55 + H LEU 55 OK 100 100 100 100 3.6-3.9 2.1/6705=72, 2.1/6707=66...(21) QD1 LEU 70 - H LEU 55 far 5 99 5 - 4.9-6.1 Violated in 20 structures by 0.27 A. Peak 6707 from nnoeabs.peaks (0.33, 8.44, 116.32 ppm; 3.46 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 55 + H LEU 55 OK 100 100 100 100 2.3-3.7 1695=72, 2.1/6705=72...(26) QG2 ILE 61 - H LEU 55 far 0 100 0 - 5.0-5.9 QG2 VAL 76 - H ASN 78 far 0 61 0 - 5.1-5.4 QG1 VAL 21 - H ASN 78 far 0 87 0 - 5.5-6.2 HB2 LYS 58 - H LEU 55 far 0 92 0 - 6.3-8.2 Violated in 2 structures by 0.02 A. Peak 6708 from nnoeabs.peaks (8.54, 8.44, 116.32 ppm; 3.15 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 56 + H LEU 55 OK 100 100 100 100 2.2-2.5 6715=100, 6690/6696=34...(18) H ILE 67 - H LEU 55 far 0 100 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 6709 from nnoeabs.peaks (6.98, 8.44, 116.32 ppm; 4.49 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 57 + H LEU 55 OK 100 100 100 100 3.5-3.8 6731=100, 6733/6715=85...(14) H LYS 58 + H LEU 55 OK 71 73 100 97 4.9-5.3 3.7/9533=53, 9561/3.0=52...(11) H ILE 61 - H LEU 55 far 0 100 0 - 8.4-9.1 HZ3 TRP 48 - H LEU 55 far 0 59 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 6710 from nnoeabs.peaks (8.54, 8.54, 118.78 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLU 56 + H GLU 56 OK 100 100 - 100 H SER 9 + H SER 9 OK 28 28 - 100 Peak 6711 from nnoeabs.peaks (3.15, 8.54, 118.78 ppm; 5.14 A): 1 out of 3 assignments used, quality = 0.96: * HA LYS 52 + H GLU 56 OK 96 100 100 96 3.3-4.1 1501/6715=78...(9) HB2 HIS 59 - H GLU 56 far 0 82 0 - 9.6-10.8 HB3 HIS 59 - H GLU 56 far 0 79 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 6712 from nnoeabs.peaks (4.10, 8.54, 118.78 ppm; 3.83 A): 2 out of 4 assignments used, quality = 1.00: * HA ASP 53 + H GLU 56 OK 100 100 100 100 3.2-3.9 1599=84, 1718/6724=51...(10) HB THR 8 + H SER 9 OK 45 47 100 97 4.0-4.3 4.2=76, 97/3.6=58...(7) HA LYS 58 - H GLU 56 far 0 100 0 - 7.1-7.4 HA VAL 6 - H SER 9 far 0 56 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 6713 from nnoeabs.peaks (7.64, 8.54, 118.78 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 54 + H GLU 56 OK 100 100 100 100 3.9-4.3 6690=100, 6696/6715=81...(13) Violated in 0 structures by 0.00 A. Peak 6715 from nnoeabs.peaks (8.44, 8.54, 118.78 ppm; 3.12 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 55 + H GLU 56 OK 100 100 100 100 2.2-2.5 6708=97, 6696/6690=33...(18) H HIS 7 - H SER 9 far 0 36 0 - 6.1-7.5 Violated in 0 structures by 0.00 A. Peak 6716 from nnoeabs.peaks (3.71, 8.54, 118.78 ppm; 3.96 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 55 + H GLU 56 OK 100 100 100 100 3.5-3.6 3.6=100 HA GLU 63 - H GLU 56 far 0 70 0 - 6.6-8.6 HB2 SER 34 - H SER 9 far 0 35 0 - 7.0-8.2 HA GLN 50 - H GLU 56 far 0 99 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 6717 from nnoeabs.peaks (1.60, 8.54, 118.78 ppm; 3.71 A): 4 out of 13 assignments used, quality = 1.00: * HB2 LEU 55 + H GLU 56 OK 98 100 100 98 2.3-4.2 4.6=51, 4.0/6715=50...(17) HB2 ARG 66 + H GLU 56 OK 86 96 95 94 3.9-5.2 1.8/2051=28, 2041=19...(20) HB ILE 28 + H SER 9 OK 50 50 100 99 1.7-2.1 8704/2.9=57, 751=39...(18) HD2 LYS 58 + H GLU 56 OK 20 95 30 70 4.6-8.0 6751/9577=34...(11) HG LEU 36 - H GLU 56 far 0 61 0 - 7.2-8.4 QB ALA 62 - H SER 9 far 0 39 0 - 7.4-8.7 HG13 ILE 67 - H GLU 56 far 0 100 0 - 7.9-9.9 HB2 LEU 70 - H GLU 56 far 0 100 0 - 8.6-9.6 QB ALA 62 - H GLU 56 far 0 81 0 - 8.6-9.5 HD2 LYS 31 - H SER 9 far 0 47 0 - 8.7-13.6 HB2 GLN 50 - H GLU 56 far 0 91 0 - 8.8-9.9 HB ILE 11 - H SER 9 far 0 40 0 - 9.2-9.6 HD3 LYS 31 - H SER 9 far 0 47 0 - 9.8-14.1 Violated in 0 structures by 0.00 A. Peak 6718 from nnoeabs.peaks (0.77, 8.54, 118.78 ppm; 3.86 A): 2 out of 11 assignments used, quality = 0.99: * HB3 LEU 55 + H GLU 56 OK 99 100 100 99 2.3-4.0 4.6=58, 4.0/6715=54...(17) QG2 ILE 28 + H SER 9 OK 52 52 100 99 2.6-3.1 759=37, 2.1/751=35...(18) QG1 VAL 29 - H SER 9 poor 20 49 40 - 5.2-6.0 HG2 LYS 52 - H GLU 56 far 0 87 0 - 5.4-6.7 QD1 ILE 67 - H GLU 56 far 0 73 0 - 5.9-9.0 QD2 LEU 36 - H GLU 56 far 0 91 0 - 6.0-6.9 QD1 ILE 11 - H SER 9 far 0 56 0 - 6.2-6.8 QG2 VAL 69 - H GLU 56 far 0 99 0 - 6.3-6.8 QD2 LEU 36 - H SER 9 far 0 46 0 - 6.6-7.4 QG2 VAL 69 - H SER 9 far 0 54 0 - 9.6-10.2 QD1 ILE 23 - H GLU 56 far 0 96 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 6719 from nnoeabs.peaks (1.74, 8.54, 118.78 ppm; 3.85 A): 2 out of 5 assignments used, quality = 0.99: * HG LEU 55 + H GLU 56 OK 99 100 100 99 3.3-4.3 6705/6715=67, 1686=41...(15) HB3 ARG 66 + H GLU 56 OK 48 79 65 95 4.6-5.8 2051=29, 1.8/6717=27...(18) HB VAL 25 - H GLU 56 far 0 65 0 - 8.1-8.7 HB3 LEU 36 - H SER 9 far 0 56 0 - 8.1-10.4 HB3 LEU 36 - H GLU 56 far 0 100 0 - 9.2-10.7 Violated in 6 structures by 0.05 A. Peak 6720 from nnoeabs.peaks (0.43, 8.54, 118.78 ppm; 4.14 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 55 + H GLU 56 OK 100 100 100 100 4.1-4.6 6706/6715=70, 4.7=68...(17) QD1 LEU 70 + H GLU 56 OK 73 99 85 87 4.7-5.8 9502/6711=22...(14) QD1 LEU 55 - H SER 9 far 0 56 0 - 8.4-10.1 Violated in 16 structures by 0.10 A. Peak 6721 from nnoeabs.peaks (0.33, 8.54, 118.78 ppm; 4.40 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 55 + H GLU 56 OK 100 100 100 100 4.1-4.8 4.7=82, 1696/3.6=77...(18) QG2 ILE 61 + H GLU 56 OK 92 100 100 92 4.1-5.4 1659/3.6=36, 1693/4.7=28...(14) HB2 LYS 58 - H GLU 56 far 0 92 0 - 5.9-7.8 QG2 ILE 61 - H SER 9 far 0 55 0 - 7.1-9.2 QD2 LEU 55 - H SER 9 far 0 56 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 6722 from nnoeabs.peaks (3.54, 8.54, 118.78 ppm; 3.26 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 56 + H GLU 56 OK 100 100 100 100 2.8-2.9 3.0=100 HA ILE 67 - H GLU 56 far 0 94 0 - 7.9-9.2 HB3 TRP 60 - H SER 9 far 0 36 0 - 9.3-11.3 HA TRP 48 - H GLU 56 far 0 65 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 6723 from nnoeabs.peaks (1.91, 8.54, 118.78 ppm; 2.87 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 56 + H GLU 56 OK 98 100 100 98 2.3-3.6 1.8/6724=61, 1711=49...(16) HG3 GLU 56 + H GLU 56 OK 95 96 100 98 1.9-3.6 1.8/6725=55, 1733=51...(16) HB3 LEU 70 - H GLU 56 far 0 68 0 - 8.5-9.8 HB3 GLU 63 - H GLU 56 far 0 79 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 6724 from nnoeabs.peaks (1.83, 8.54, 118.78 ppm; 3.05 A): 1 out of 3 assignments used, quality = 0.99: * HB3 GLU 56 + H GLU 56 OK 99 100 100 99 2.8-3.6 1719=65, 1.8/1711=52...(12) HB VAL 29 - H SER 9 far 0 48 0 - 6.3-6.9 HB ILE 67 - H GLU 56 far 0 91 0 - 9.9-11.2 Violated in 19 structures by 0.48 A. Peak 6725 from nnoeabs.peaks (2.38, 8.54, 118.78 ppm; 3.26 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 56 + H GLU 56 OK 100 100 100 100 2.0-2.9 1726=82, 1.8/1733=62...(16) HG2 GLU 54 - H GLU 56 far 0 61 0 - 7.1-7.5 HG2 GLN 50 - H GLU 56 far 0 100 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 6726 from nnoeabs.peaks (1.90, 8.54, 118.78 ppm; 2.87 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 56 + H GLU 56 OK 99 100 100 99 1.9-3.6 1.8/6725=55, 1733=53...(16) HB2 GLU 56 + H GLU 56 OK 95 96 100 98 2.3-3.6 1.8/6724=61, 1711=47...(17) Violated in 0 structures by 0.00 A. Peak 6727 from nnoeabs.peaks (6.98, 8.54, 118.78 ppm; 3.12 A): 2 out of 5 assignments used, quality = 1.00: * H ALA 57 + H GLU 56 OK 100 100 100 100 2.4-2.7 6733=100, 6740/9534=43...(16) H LYS 58 + H GLU 56 OK 62 73 95 89 4.2-4.7 3.7/9534=31, 4.5/6733=28...(16) HD2 HIS 7 - H SER 9 far 0 45 0 - 5.1-7.7 H ILE 61 - H GLU 56 far 0 100 0 - 7.5-7.9 HZ3 TRP 48 - H GLU 56 far 0 59 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 6728 from nnoeabs.peaks (6.98, 6.98, 118.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 57 + H ALA 57 OK 100 100 - 100 Peak 6729 from nnoeabs.peaks (4.10, 6.98, 118.03 ppm; 3.77 A): 2 out of 2 assignments used, quality = 1.00: * HA ASP 53 + H ALA 57 OK 98 100 100 98 3.8-4.2 1599/6733=51...(11) HA LYS 58 + H ALA 57 OK 92 100 95 97 5.1-5.3 4.4/6740=51, 3.0/9538=27...(23) Violated in 19 structures by 0.15 A. Peak 6730 from nnoeabs.peaks (4.04, 6.98, 118.03 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 54 + H ALA 57 OK 100 100 100 100 3.7-4.1 1744/6740=79, 1621=63...(11) Violated in 19 structures by 0.20 A. Peak 6731 from nnoeabs.peaks (8.44, 6.98, 118.03 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 55 + H ALA 57 OK 100 100 100 100 3.5-3.8 6715/6733=78...(14) Violated in 0 structures by 0.00 A. Peak 6732 from nnoeabs.peaks (3.71, 6.98, 118.03 ppm; 4.44 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 55 + H ALA 57 OK 100 100 100 100 3.7-3.9 3.6/6733=76, 3.0/6731=68...(21) HA GLN 50 - H ALA 57 far 0 99 0 - 8.2-8.9 HA GLU 63 - H ALA 57 far 0 70 0 - 8.3-10.1 Violated in 0 structures by 0.00 A. Peak 6733 from nnoeabs.peaks (8.54, 6.98, 118.03 ppm; 3.10 A): 1 out of 2 assignments used, quality = 0.99: * H GLU 56 + H ALA 57 OK 99 100 100 99 2.4-2.7 6727=60, 9534/6740=43...(16) H ILE 67 - H ALA 57 far 0 100 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 6734 from nnoeabs.peaks (3.54, 6.98, 118.03 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 56 + H ALA 57 OK 100 100 100 100 3.4-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 6735 from nnoeabs.peaks (1.91, 6.98, 118.03 ppm; 3.43 A): 2 out of 2 assignments used, quality = 0.99: * HB2 GLU 56 + H ALA 57 OK 98 100 100 98 3.1-4.4 1.8/6736=64, 4.3=49...(11) HG3 GLU 56 + H ALA 57 OK 37 96 40 97 2.7-5.2 1736/6736=49...(11) Violated in 1 structures by 0.02 A. Peak 6736 from nnoeabs.peaks (1.83, 6.98, 118.03 ppm; 3.72 A): 1 out of 1 assignment used, quality = 0.99: * HB3 GLU 56 + H ALA 57 OK 99 100 100 99 3.2-4.0 6724/6733=66, 4.3=62...(9) Violated in 18 structures by 0.18 A. Peak 6737 from nnoeabs.peaks (2.38, 6.98, 118.03 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 56 + H ALA 57 OK 100 100 100 100 4.1-5.0 6725/6733=84...(10) HG2 GLU 54 - H ALA 57 far 0 61 0 - 7.0-7.4 Violated in 17 structures by 0.22 A. Peak 6738 from nnoeabs.peaks (1.90, 6.98, 118.03 ppm; 3.43 A): 2 out of 2 assignments used, quality = 0.97: HB2 GLU 56 + H ALA 57 OK 95 96 100 98 3.1-4.4 1.8/6736=64, 4.3=49...(11) * HG3 GLU 56 + H ALA 57 OK 39 100 40 97 2.7-5.2 1736/6736=51...(11) Violated in 1 structures by 0.02 A. Peak 6739 from nnoeabs.peaks (4.17, 6.98, 118.03 ppm; 3.00 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 57 + H ALA 57 OK 100 100 100 100 2.8-2.9 3.0=100 HA ALA 62 - H ALA 57 far 0 93 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 6740 from nnoeabs.peaks (1.44, 6.98, 118.03 ppm; 2.49 A): 1 out of 4 assignments used, quality = 0.91: * QB ALA 57 + H ALA 57 OK 91 100 100 91 2.0-2.1 1745=62, 1744/6730=23...(17) HG3 LYS 58 - H ALA 57 far 0 85 0 - 4.2-6.5 HG LEU 70 - H ALA 57 far 0 97 0 - 9.3-10.4 HB2 LEU 36 - H ALA 57 far 0 95 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 6741 from nnoeabs.peaks (7.01, 6.98, 118.03 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: H ALA 57 + H ALA 57 OK 73 73 - 100 Reference assignment not found: H LYS 58 - H ALA 57 Peak 6742 from nnoeabs.peaks (7.01, 7.01, 118.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 58 + H LYS 58 OK 100 100 - 100 Peak 6743 from nnoeabs.peaks (6.98, 7.01, 118.78 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: H LYS 58 + H LYS 58 OK 73 73 - 100 Reference assignment not found: H ALA 57 - H LYS 58 Peak 6744 from nnoeabs.peaks (4.17, 7.01, 118.78 ppm; 3.39 A): 1 out of 2 assignments used, quality = 0.94: * HA ALA 57 + H LYS 58 OK 94 100 100 94 3.5-3.6 3.6=86, 2.1/1748=46...(5) HA ALA 62 - H LYS 58 far 0 93 0 - 8.3-9.6 Violated in 20 structures by 0.12 A. Peak 6745 from nnoeabs.peaks (1.44, 7.01, 118.78 ppm; 2.86 A): 2 out of 3 assignments used, quality = 0.99: * QB ALA 57 + H LYS 58 OK 96 100 100 96 2.6-2.9 1748=57, 2.1/6744=47...(20) HG3 LYS 58 + H LYS 58 OK 84 85 100 98 2.5-4.1 3.0/6748=41, 1.8/6749=37...(19) HB2 LEU 36 - H LYS 58 far 0 95 0 - 9.0-9.9 Violated in 1 structures by 0.00 A. Peak 6746 from nnoeabs.peaks (4.11, 7.01, 118.78 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 58 + H LYS 58 OK 100 100 100 100 2.8-2.9 3.0=100 HA ASP 53 - H LYS 58 far 0 100 0 - 6.3-6.8 Violated in 0 structures by 0.00 A. Peak 6747 from nnoeabs.peaks (0.35, 7.01, 118.78 ppm; 3.34 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 58 + H LYS 58 OK 100 100 100 100 2.8-3.6 1.8/6748=76, 3.7=74...(18) QG2 ILE 61 + H LYS 58 OK 22 98 25 92 4.2-5.2 1921/9545=43...(18) QD2 LEU 55 - H LYS 58 far 0 92 0 - 5.0-5.5 Violated in 17 structures by 0.14 A. Peak 6748 from nnoeabs.peaks (1.55, 7.01, 118.78 ppm; 3.14 A): 1 out of 4 assignments used, quality = 0.99: * HB3 LYS 58 + H LYS 58 OK 99 100 100 99 2.4-3.6 3.7=61, 1.8/6747=52...(21) HG LEU 36 - H LYS 58 far 0 98 0 - 6.7-7.7 HB2 ARG 66 - H LYS 58 far 0 65 0 - 6.8-8.2 QB ALA 62 - H LYS 58 far 0 88 0 - 8.5-9.2 Violated in 4 structures by 0.06 A. Peak 6749 from nnoeabs.peaks (1.28, 7.01, 118.78 ppm; 3.25 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 58 + H LYS 58 OK 100 100 100 100 1.7-3.3 3.0/6748=53, 3.0/6751=45...(22) HB ILE 61 + H LYS 58 OK 48 99 55 88 3.9-5.2 3.2/9545=38...(14) HG2 ARG 66 - H LYS 58 far 0 99 0 - 7.7-9.1 Violated in 0 structures by 0.00 A. Peak 6750 from nnoeabs.peaks (1.47, 7.01, 118.78 ppm; 2.96 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 58 + H LYS 58 OK 99 100 100 99 2.5-4.1 3.0/6748=44, 1.8/6749=40...(20) QB ALA 57 + H LYS 58 OK 82 85 100 96 2.6-2.9 3.7=50, 2.1/6744=50...(20) HB2 LEU 36 - H LYS 58 far 0 99 0 - 9.0-9.9 HB3 LEU 51 - H LYS 58 far 0 94 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 6751 from nnoeabs.peaks (1.62, 7.01, 118.78 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 58 + H LYS 58 OK 100 100 100 100 2.1-4.4 1807/6748=73...(25) HB2 LEU 55 - H LYS 58 poor 19 95 20 - 5.0-6.0 HB2 ARG 66 - H LYS 58 far 0 73 0 - 6.8-8.2 Violated in 8 structures by 0.18 A. Peak 6752 from nnoeabs.peaks (1.36, 7.01, 118.78 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 58 + H LYS 58 OK 100 100 100 100 2.6-4.5 1.8/6751=79, 3.6/6748=59...(24) HB3 LYS 52 - H LYS 58 far 0 70 0 - 9.2-10.5 Violated in 5 structures by 0.12 A. Peak 6753 from nnoeabs.peaks (2.86, 7.01, 118.78 ppm; 5.01 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 58 + H LYS 58 OK 100 100 100 100 3.9-5.2 3.0/6751=89, 3.0/6752=86...(18) Violated in 10 structures by 0.06 A. Peak 6773 from nnoeabs.peaks (6.88, 6.88, 115.11 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H TRP 60 + H TRP 60 OK 100 100 - 100 H ASP 65 + H ASP 65 OK 75 75 - 100 Peak 6775 from nnoeabs.peaks (4.21, 6.88, 115.11 ppm; 4.26 A): 2 out of 4 assignments used, quality = 1.00: * HA HIS 59 + H TRP 60 OK 100 100 100 100 3.2-3.3 3.6=100 HA ALA 62 + H ASP 65 OK 60 60 100 100 4.3-4.6 2.1/8386=95...(8) HA ALA 62 - H TRP 60 far 0 88 0 - 7.1-7.5 HB THR 5 - H ASP 65 far 0 63 0 - 9.0-15.7 Violated in 0 structures by 0.00 A. Peak 6776 from nnoeabs.peaks (3.18, 6.88, 115.11 ppm; 4.34 A): 2 out of 3 assignments used, quality = 1.00: * HB2 HIS 59 + H TRP 60 OK 96 100 100 96 3.6-4.4 4.6=82, 1850/3.6=39...(5) HB3 HIS 59 + H TRP 60 OK 96 100 100 96 3.6-4.4 4.6=82, 1851/3.6=39...(5) HA LYS 52 - H ASP 65 far 0 55 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 6777 from nnoeabs.peaks (3.18, 6.88, 115.11 ppm; 4.34 A): 2 out of 3 assignments used, quality = 1.00: * HB3 HIS 59 + H TRP 60 OK 96 100 100 96 3.6-4.4 4.6=82, 1851/3.6=39...(5) HB2 HIS 59 + H TRP 60 OK 96 100 100 96 3.6-4.4 4.6=82, 1850/3.6=39...(5) HA LYS 52 - H ASP 65 far 0 52 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 6780 from nnoeabs.peaks (4.51, 6.88, 115.11 ppm; 3.50 A): 2 out of 5 assignments used, quality = 1.00: * HA TRP 60 + H TRP 60 OK 100 100 100 100 2.9-2.9 3.0=100 HA ASP 65 + H ASP 65 OK 40 40 100 100 2.8-2.9 3.0=100 HA ASN 68 - H ASP 65 far 0 75 0 - 6.8-7.9 HA TRP 60 - H ASP 65 far 0 75 0 - 9.8-10.4 HA SER 4 - H TRP 60 far 0 93 0 - 9.9-19.7 Violated in 0 structures by 0.00 A. Peak 6781 from nnoeabs.peaks (2.97, 6.88, 115.11 ppm; 3.65 A): 1 out of 5 assignments used, quality = 1.00: * HB2 TRP 60 + H TRP 60 OK 100 100 100 100 2.9-3.1 1871/3.0=78, 4.0=73...(8) HB3 ASN 68 - H ASP 65 poor 17 42 40 - 4.9-8.1 HB2 ASN 68 - H ASP 65 far 0 42 0 - 5.3-6.9 HE3 LYS 58 - H TRP 60 far 0 65 0 - 6.6-7.8 HB2 ASN 71 - H ASP 65 far 0 61 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 6782 from nnoeabs.peaks (3.58, 6.88, 115.11 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: * HB3 TRP 60 + H TRP 60 OK 100 100 100 100 3.7-3.7 4.0=87, 1.8/6781=80...(9) HA ILE 67 - H ASP 65 far 0 69 0 - 6.4-6.7 HA GLU 56 - H TRP 60 far 0 73 0 - 7.0-7.5 HA GLU 56 - H ASP 65 far 0 48 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 6783 from nnoeabs.peaks (7.19, 6.88, 115.11 ppm; 3.31 A): 1 out of 4 assignments used, quality = 0.98: * HD1 TRP 60 + H TRP 60 OK 98 100 100 98 2.6-2.9 9579=71, 1873/3.0=40...(12) HZ3 TRP 60 - H TRP 60 far 0 84 0 - 6.3-6.7 HE21 GLN 27 - H TRP 60 far 0 92 0 - 8.2-9.6 HZ3 TRP 60 - H ASP 65 far 0 56 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 6784 from nnoeabs.peaks (7.30, 6.88, 115.11 ppm; 3.48 A): 1 out of 4 assignments used, quality = 0.94: * HE3 TRP 60 + H TRP 60 OK 94 100 100 94 4.5-4.9 1874/3.0=48...(9) HZ PHE 10 - H TRP 60 far 0 92 0 - 6.1-7.3 HZ PHE 10 - H ASP 65 far 0 63 0 - 6.1-7.2 HE3 TRP 60 - H ASP 65 far 0 75 0 - 8.6-9.7 Violated in 20 structures by 1.20 A. Peak 6788 from nnoeabs.peaks (6.97, 6.88, 115.11 ppm; 3.24 A): 1 out of 6 assignments used, quality = 1.00: * H ILE 61 + H TRP 60 OK 100 100 100 100 1.9-2.4 6790=100, 6804/10455=31...(14) H LYS 58 - H TRP 60 far 0 61 0 - 5.0-5.2 H ALA 57 - H TRP 60 far 0 100 0 - 7.4-7.6 H ILE 61 - H ASP 65 far 0 75 0 - 8.3-8.7 HD2 HIS 7 - H ASP 65 far 0 67 0 - 8.9-15.3 HE21 GLN 72 - H ASP 65 far 0 68 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 6789 from nnoeabs.peaks (6.97, 6.97, 123.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 61 + H ILE 61 OK 100 100 - 100 Peak 6790 from nnoeabs.peaks (6.88, 6.97, 123.95 ppm; 3.16 A): 1 out of 2 assignments used, quality = 0.99: * H TRP 60 + H ILE 61 OK 99 100 100 99 1.9-2.4 6788=93, 10455/6804=29...(14) H ASP 65 - H ILE 61 far 0 100 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 6792 from nnoeabs.peaks (2.97, 6.97, 123.95 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 60 + H ILE 61 OK 100 100 100 100 4.2-4.5 4.3=100 HE3 LYS 58 - H ILE 61 far 0 65 0 - 6.8-8.1 Violated in 0 structures by 0.00 A. Peak 6793 from nnoeabs.peaks (3.58, 6.97, 123.95 ppm; 4.60 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TRP 60 + H ILE 61 OK 100 100 100 100 4.1-4.4 4.3=100 HA GLU 56 - H ILE 61 lone 2 73 45 5 5.7-6.5 10440/9618=4 Violated in 0 structures by 0.00 A. Peak 6794 from nnoeabs.peaks (7.19, 6.97, 123.95 ppm; 4.16 A): 2 out of 3 assignments used, quality = 1.00: * HD1 TRP 60 + H ILE 61 OK 100 100 100 100 4.3-4.9 6783/6790=73, 9578=58...(16) HZ3 TRP 60 + H ILE 61 OK 35 84 45 92 5.2-6.2 2.5/6795=37...(16) HE21 GLN 27 - H ILE 61 far 0 92 0 - 8.1-9.6 Violated in 19 structures by 0.28 A. Peak 6795 from nnoeabs.peaks (7.30, 6.97, 123.95 ppm; 4.25 A): 2 out of 2 assignments used, quality = 1.00: * HE3 TRP 60 + H ILE 61 OK 100 100 100 100 3.8-4.6 6784/6790=72...(16) HZ PHE 10 + H ILE 61 OK 75 92 100 81 4.8-5.6 9639/6804=33...(9) Violated in 2 structures by 0.00 A. Peak 6799 from nnoeabs.peaks (3.90, 6.97, 123.95 ppm; 3.39 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 61 + H ILE 61 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 6800 from nnoeabs.peaks (1.27, 6.97, 123.95 ppm; 2.93 A): 1 out of 3 assignments used, quality = 0.96: * HB ILE 61 + H ILE 61 OK 96 100 100 96 2.1-2.8 1907=46, 1913/6804=41...(15) HG2 LYS 58 - H ILE 61 far 0 99 0 - 5.1-6.2 HG2 ARG 66 - H ILE 61 far 0 94 0 - 7.2-8.5 Violated in 0 structures by 0.00 A. Peak 6801 from nnoeabs.peaks (0.34, 6.97, 123.95 ppm; 3.17 A): 2 out of 3 assignments used, quality = 1.00: * QG2 ILE 61 + H ILE 61 OK 100 100 100 100 3.3-3.8 2.1/6800=69...(20) HB2 LYS 58 + H ILE 61 OK 80 98 100 82 2.4-4.7 1.8/9618=34...(16) QD2 LEU 55 - H ILE 61 far 0 100 0 - 5.9-7.4 Violated in 10 structures by 0.08 A. Peak 6802 from nnoeabs.peaks (0.04, 6.97, 123.95 ppm; 3.05 A): 2 out of 2 assignments used, quality = 1.00: HG13 ILE 61 + H ILE 61 OK 98 100 100 98 2.4-4.2 2.1/6804=62, 3.0/6800=49...(18) * HG12 ILE 61 + H ILE 61 OK 83 100 85 98 1.9-4.6 2.1/6804=62, 3.0/6800=49...(18) Violated in 5 structures by 0.11 A. Peak 6803 from nnoeabs.peaks (0.03, 6.97, 123.95 ppm; 3.05 A): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 61 + H ILE 61 OK 98 100 100 98 2.4-4.2 2.1/6804=62, 3.0/6800=49...(17) HG12 ILE 61 + H ILE 61 OK 83 100 85 98 1.9-4.6 2.1/6804=62, 3.0/6800=49...(17) Violated in 5 structures by 0.11 A. Peak 6804 from nnoeabs.peaks (0.10, 6.97, 123.95 ppm; 3.06 A): 1 out of 1 assignment used, quality = 0.99: * QD1 ILE 61 + H ILE 61 OK 99 100 100 99 2.2-3.8 1913/6800=47...(23) Violated in 19 structures by 0.35 A. Peak 6805 from nnoeabs.peaks (9.34, 6.97, 123.95 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 62 + H ILE 61 OK 100 100 100 100 4.4-4.6 6807=89, 6808/2.9=86...(15) Violated in 20 structures by 0.47 A. Peak 6806 from nnoeabs.peaks (9.34, 9.34, 132.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 62 + H ALA 62 OK 100 100 - 100 Peak 6807 from nnoeabs.peaks (6.97, 9.34, 132.16 ppm; 4.26 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 61 + H ALA 62 OK 100 100 100 100 4.4-4.6 6805=100, 2.9/6808=89...(15) H LYS 58 - H ALA 62 far 0 61 0 - 7.5-8.2 H ALA 57 - H ALA 62 far 0 100 0 - 8.4-9.4 HD2 HIS 7 - H ALA 62 far 0 96 0 - 8.9-13.9 Violated in 20 structures by 0.31 A. Peak 6808 from nnoeabs.peaks (3.90, 9.34, 132.16 ppm; 2.69 A): 1 out of 1 assignment used, quality = 0.98: * HA ILE 61 + H ALA 62 OK 98 100 100 98 2.2-2.7 1906=80, 8389/6815=36...(19) Violated in 2 structures by 0.00 A. Peak 6809 from nnoeabs.peaks (1.27, 9.34, 132.16 ppm; 4.16 A): 2 out of 4 assignments used, quality = 1.00: * HB ILE 61 + H ALA 62 OK 100 100 100 100 2.6-4.2 2.1/6810=93, 4.4=87...(19) HG2 ARG 66 + H ALA 62 OK 56 94 95 62 4.1-5.9 9711/6810=59, 331/9654=5 HG2 LYS 58 - H ALA 62 far 0 99 0 - 7.9-9.3 HG12 ILE 67 - H ALA 62 far 0 85 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 6810 from nnoeabs.peaks (0.34, 9.34, 132.16 ppm; 3.08 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 61 + H ALA 62 OK 100 100 100 100 1.7-2.2 1922=83, 1902/6808=53...(23) QD2 LEU 55 - H ALA 62 far 0 100 0 - 5.0-7.2 HB2 LYS 58 - H ALA 62 far 0 98 0 - 5.8-8.0 Violated in 0 structures by 0.00 A. Peak 6811 from nnoeabs.peaks (0.04, 9.34, 132.16 ppm; 3.78 A): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 61 + H ALA 62 OK 99 100 100 99 3.2-5.0 2.1/6813=66, 3.2/6810=66...(16) HG13 ILE 61 + H ALA 62 OK 99 100 100 99 3.4-5.1 2.1/6813=66, 3.2/6810=66...(16) Violated in 13 structures by 0.29 A. Peak 6812 from nnoeabs.peaks (0.03, 9.34, 132.16 ppm; 3.78 A): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 61 + H ALA 62 OK 99 100 100 99 3.4-5.1 2.1/6813=66, 3.2/6810=66...(16) HG12 ILE 61 + H ALA 62 OK 99 100 100 99 3.2-5.0 2.1/6813=66, 3.2/6810=66...(16) Violated in 13 structures by 0.29 A. Peak 6813 from nnoeabs.peaks (0.10, 9.34, 132.16 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 61 + H ALA 62 OK 100 100 100 100 3.6-4.7 1921/6810=77...(18) Violated in 10 structures by 0.27 A. Peak 6814 from nnoeabs.peaks (4.19, 9.34, 132.16 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 62 + H ALA 62 OK 100 100 100 100 2.9-2.9 3.0=100 HA HIS 59 - H ALA 62 far 0 88 0 - 7.1-8.0 HB THR 5 - H ALA 62 far 0 100 0 - 7.2-15.3 Violated in 0 structures by 0.00 A. Peak 6815 from nnoeabs.peaks (1.58, 9.34, 132.16 ppm; 2.60 A): 1 out of 6 assignments used, quality = 0.99: * QB ALA 62 + H ALA 62 OK 99 100 100 99 2.2-2.6 1951=93, 8389/6808=33...(12) HB2 ARG 66 - H ALA 62 far 0 98 0 - 4.4-6.5 HB2 LEU 55 - H ALA 62 far 0 81 0 - 4.6-7.7 HB3 LYS 58 - H ALA 62 far 0 88 0 - 6.1-7.1 HG13 ILE 67 - H ALA 62 far 0 90 0 - 7.0-7.7 HG LEU 36 - H ALA 62 far 0 99 0 - 9.1-10.1 Violated in 2 structures by 0.00 A. Peak 6816 from nnoeabs.peaks (8.80, 9.34, 132.16 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 63 + H ALA 62 OK 100 100 100 100 4.2-4.6 4.6=94, 6820/6815=93...(8) Violated in 5 structures by 0.00 A. Peak 6817 from nnoeabs.peaks (8.80, 8.80, 123.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 63 + H GLU 63 OK 100 100 - 100 Peak 6818 from nnoeabs.peaks (9.34, 8.80, 123.94 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 62 + H GLU 63 OK 100 100 100 100 4.2-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 6819 from nnoeabs.peaks (4.19, 8.80, 123.94 ppm; 2.86 A): 1 out of 2 assignments used, quality = 0.98: * HA ALA 62 + H GLU 63 OK 98 100 100 98 2.2-2.3 1950=81, 2.1/6820=55...(9) HA HIS 59 - H GLU 63 far 0 88 0 - 7.9-9.1 Violated in 0 structures by 0.00 A. Peak 6820 from nnoeabs.peaks (1.58, 8.80, 123.94 ppm; 3.04 A): 1 out of 5 assignments used, quality = 1.00: * QB ALA 62 + H GLU 63 OK 100 100 100 100 2.7-3.0 1954=91, 2.1/6819=66...(12) HG13 ILE 67 - H GLU 63 far 0 90 0 - 5.0-5.9 HB2 ARG 66 - H GLU 63 far 0 98 0 - 5.9-7.2 HB2 LEU 55 - H GLU 63 far 0 81 0 - 7.4-8.8 HB3 LYS 58 - H GLU 63 far 0 88 0 - 8.7-10.3 Violated in 1 structures by 0.00 A. Peak 6821 from nnoeabs.peaks (3.67, 8.80, 123.94 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 63 + H GLU 63 OK 100 100 100 100 2.7-2.8 3.0=100 HA LEU 55 - H GLU 63 far 0 70 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 6822 from nnoeabs.peaks (2.10, 8.80, 123.94 ppm; 3.26 A): 1 out of 1 assignment used, quality = 0.99: * HB2 GLU 63 + H GLU 63 OK 99 100 100 99 2.3-2.6 1.8/6823=69...(12) Violated in 0 structures by 0.00 A. Peak 6823 from nnoeabs.peaks (1.94, 8.80, 123.94 ppm; 3.30 A): 1 out of 2 assignments used, quality = 0.99: * HB3 GLU 63 + H GLU 63 OK 99 100 100 99 2.5-2.8 1.8/6822=72...(12) HB2 GLU 56 - H GLU 63 far 0 79 0 - 7.7-11.0 Violated in 0 structures by 0.00 A. Peak 6826 from nnoeabs.peaks (8.85, 8.80, 123.94 ppm; 3.16 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 64 + H GLU 63 OK 100 100 100 100 3.0-3.2 6829=100, 10459/6820=51...(11) Violated in 6 structures by 0.02 A. Peak 6828 from nnoeabs.peaks (8.85, 8.85, 117.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 64 + H ALA 64 OK 100 100 - 100 Peak 6829 from nnoeabs.peaks (8.80, 8.85, 117.44 ppm; 2.83 A): 1 out of 1 assignment used, quality = 0.98: * H GLU 63 + H ALA 64 OK 98 100 100 98 3.0-3.2 6826=72, 6820/10459=41...(11) Violated in 20 structures by 0.29 A. Peak 6830 from nnoeabs.peaks (3.67, 8.85, 117.44 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 63 + H ALA 64 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 6831 from nnoeabs.peaks (2.10, 8.85, 117.44 ppm; 3.27 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 63 + H ALA 64 OK 100 100 100 100 3.4-3.7 1971=78, 1.8/6832=77...(19) Violated in 20 structures by 0.23 A. Peak 6832 from nnoeabs.peaks (1.94, 8.85, 117.44 ppm; 3.03 A): 1 out of 3 assignments used, quality = 0.99: * HB3 GLU 63 + H ALA 64 OK 99 100 100 99 1.9-2.2 1.8/6831=61, 1978=51...(18) HB3 LEU 70 - H ALA 64 far 0 100 0 - 9.1-9.7 HB2 GLU 56 - H ALA 64 far 0 79 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 6833 from nnoeabs.peaks (2.17, 8.85, 117.44 ppm; 3.19 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 63 + H ALA 64 OK 100 100 100 100 3.0-3.7 3.0/6832=52, 3.0/6831=49...(21) HG3 GLU 63 + H ALA 64 OK 99 100 100 99 4.1-4.4 3.0/6832=52, 3.0/6831=49...(22) Violated in 14 structures by 0.04 A. Peak 6834 from nnoeabs.peaks (2.17, 8.85, 117.44 ppm; 3.19 A): 2 out of 2 assignments used, quality = 1.00: HG2 GLU 63 + H ALA 64 OK 100 100 100 100 3.0-3.7 3.0/6832=52, 3.0/6831=49...(21) * HG3 GLU 63 + H ALA 64 OK 99 100 100 99 4.1-4.4 3.0/6832=52, 3.0/6831=49...(22) Violated in 14 structures by 0.04 A. Peak 6835 from nnoeabs.peaks (3.99, 8.85, 117.44 ppm; 2.80 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 64 + H ALA 64 OK 100 100 100 100 2.7-2.8 3.0=86, 2.1/6836=69...(15) Violated in 0 structures by 0.00 A. Peak 6836 from nnoeabs.peaks (1.38, 8.85, 117.44 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.99: * QB ALA 64 + H ALA 64 OK 99 100 100 99 2.2-2.2 1999=81, 2.1/6835=43...(17) QB ALA 3 - H ALA 64 far 0 99 0 - 8.9-19.5 Violated in 0 structures by 0.00 A. Peak 6837 from nnoeabs.peaks (6.88, 8.85, 117.44 ppm; 2.98 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 65 + H ALA 64 OK 100 100 100 100 2.7-2.9 6842=96, 6844/6836=60...(12) Violated in 0 structures by 0.00 A. Peak 6838 from nnoeabs.peaks (7.83, 8.85, 117.44 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 66 + H ALA 64 OK 100 100 100 100 4.3-4.6 6852=100, 6848/6837=85...(13) Violated in 20 structures by 0.28 A. Peak 6839 from nnoeabs.peaks (6.88, 6.88, 115.50 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ASP 65 + H ASP 65 OK 100 100 - 100 H TRP 60 + H TRP 60 OK 75 75 - 100 Peak 6840 from nnoeabs.peaks (8.80, 6.88, 115.50 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 63 + H ASP 65 OK 100 100 100 100 3.7-4.1 6829/6837=86...(7) H GLU 63 - H TRP 60 far 0 75 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 6841 from nnoeabs.peaks (3.67, 6.88, 115.50 ppm; 4.82 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 63 + H ASP 65 OK 100 100 100 100 3.9-4.2 3.6/6837=87, 9668=84...(13) HA LEU 55 - H TRP 60 far 0 45 0 - 6.7-7.4 HB3 SER 9 - H ASP 65 far 0 85 0 - 7.9-10.1 HB2 SER 9 - H ASP 65 far 0 82 0 - 8.2-10.7 HA LEU 55 - H ASP 65 far 0 70 0 - 9.1-9.8 HA GLU 63 - H TRP 60 far 0 75 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 6842 from nnoeabs.peaks (8.85, 6.88, 115.50 ppm; 3.02 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 64 + H ASP 65 OK 100 100 100 100 2.7-2.9 6837=100, 6836/6844=61...(11) Violated in 0 structures by 0.00 A. Peak 6843 from nnoeabs.peaks (3.99, 6.88, 115.50 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 64 + H ASP 65 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 6844 from nnoeabs.peaks (1.38, 6.88, 115.50 ppm; 2.82 A): 1 out of 5 assignments used, quality = 0.98: * QB ALA 64 + H ASP 65 OK 98 100 100 98 2.7-2.9 2002=73, 6836/6837=51...(9) HD3 LYS 58 - H TRP 60 far 0 69 0 - 5.0-6.4 QB ALA 3 - H TRP 60 far 0 72 0 - 8.5-18.7 QB ALA 3 - H ASP 65 far 0 99 0 - 9.8-18.7 HD3 LYS 58 - H ASP 65 far 0 97 0 - 9.8-13.1 Violated in 14 structures by 0.05 A. Peak 6845 from nnoeabs.peaks (4.55, 6.88, 115.50 ppm; 3.07 A): 2 out of 4 assignments used, quality = 1.00: * HA ASP 65 + H ASP 65 OK 100 100 100 100 2.8-2.9 3.0=100 HA TRP 60 + H TRP 60 OK 40 40 100 100 2.9-2.9 3.0=100 HA ASN 68 - H ASP 65 far 0 61 0 - 6.8-7.9 HA TRP 60 - H ASP 65 far 0 63 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 6846 from nnoeabs.peaks (2.46, 6.88, 115.50 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.98: * HB2 ASP 65 + H ASP 65 OK 98 100 100 98 3.3-3.5 1.8/6847=74, 2011=70...(7) HB2 ASP 65 - H TRP 60 far 0 75 0 - 8.9-9.3 Violated in 20 structures by 0.14 A. Peak 6847 from nnoeabs.peaks (2.65, 6.88, 115.50 ppm; 3.04 A): 1 out of 3 assignments used, quality = 0.98: * HB3 ASP 65 + H ASP 65 OK 98 100 100 98 2.1-2.2 1.8/6846=63, 2016=51...(10) HB3 PHE 10 - H ASP 65 far 0 100 0 - 7.6-8.5 HB3 ASP 65 - H TRP 60 far 0 75 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 6848 from nnoeabs.peaks (7.83, 6.88, 115.50 ppm; 2.78 A): 1 out of 2 assignments used, quality = 0.99: * H ARG 66 + H ASP 65 OK 99 100 100 99 2.5-2.6 6854=87, 6857/6847=32...(12) H ARG 66 - H TRP 60 far 0 75 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 6849 from nnoeabs.peaks (8.54, 6.88, 115.50 ppm; 4.08 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 67 + H ASP 65 OK 100 100 100 100 3.6-4.0 6870=81, 6865/6848=77...(11) H GLU 56 - H TRP 60 far 0 74 0 - 8.6-8.9 H GLU 56 - H ASP 65 far 0 100 0 - 9.4-10.5 H SER 9 - H ASP 65 far 0 71 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 6850 from nnoeabs.peaks (7.83, 7.83, 120.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 66 + H ARG 66 OK 100 100 - 100 Peak 6851 from nnoeabs.peaks (3.67, 7.83, 120.22 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 63 + H ARG 66 OK 100 100 100 100 3.3-3.5 1962=95, 1964/6860=60...(22) HA LEU 55 - H ARG 66 far 0 70 0 - 7.0-7.6 HB3 SER 9 - H ARG 66 far 0 85 0 - 8.5-10.4 HB2 SER 9 - H ARG 66 far 0 82 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 6852 from nnoeabs.peaks (8.85, 7.83, 120.22 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 64 + H ARG 66 OK 100 100 100 100 4.3-4.6 6838=93, 6837/6848=82...(13) Violated in 20 structures by 0.37 A. Peak 6853 from nnoeabs.peaks (3.99, 7.83, 120.22 ppm; 5.01 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 64 + H ARG 66 OK 100 100 100 100 4.2-4.8 2.1/9725=94, 3.6/6848=92...(14) Violated in 0 structures by 0.00 A. Peak 6854 from nnoeabs.peaks (6.88, 7.83, 120.22 ppm; 2.91 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 65 + H ARG 66 OK 100 100 100 100 2.5-2.6 6848=100, 6847/6857=36...(13) H TRP 60 - H ARG 66 far 0 100 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 6855 from nnoeabs.peaks (4.55, 7.83, 120.22 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * HA ASP 65 + H ARG 66 OK 100 100 100 100 3.5-3.6 3.6=100 HA ASN 68 - H ARG 66 far 0 61 0 - 6.7-7.2 HA ILE 11 - H ARG 66 far 0 88 0 - 9.2-10.2 HA TRP 60 - H ARG 66 far 0 63 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 6856 from nnoeabs.peaks (2.46, 7.83, 120.22 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 65 + H ARG 66 OK 100 100 100 100 2.8-3.4 1.8/6857=80, 2015=79...(9) Violated in 0 structures by 0.00 A. Peak 6857 from nnoeabs.peaks (2.65, 7.83, 120.22 ppm; 3.55 A): 1 out of 3 assignments used, quality = 0.99: * HB3 ASP 65 + H ARG 66 OK 99 100 100 99 2.8-3.2 6847/6848=67...(10) HB3 PHE 10 - H ARG 66 far 0 100 0 - 6.2-7.1 HG3 GLN 72 - H ARG 66 far 0 93 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 6858 from nnoeabs.peaks (3.46, 7.83, 120.22 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 66 + H ARG 66 OK 100 100 100 100 2.9-2.9 3.0=100 HA LEU 51 - H ARG 66 far 0 98 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 6859 from nnoeabs.peaks (1.59, 7.83, 120.22 ppm; 3.08 A): 3 out of 8 assignments used, quality = 1.00: * HB2 ARG 66 + H ARG 66 OK 97 100 100 97 2.7-3.6 1.8/6860=63, 2033=53...(14) QB ALA 62 + H ARG 66 OK 95 98 100 98 3.7-4.4 8386/6848=51, 9646=46...(12) HG13 ILE 67 + H ARG 66 OK 94 99 100 95 3.7-4.1 2124/6865=41, 9737=27...(22) HB2 LEU 55 - H ARG 66 far 0 96 0 - 4.8-6.0 HB2 LEU 70 - H ARG 66 far 0 95 0 - 8.0-9.0 HB3 LYS 58 - H ARG 66 far 0 65 0 - 8.2-9.7 HD2 LYS 58 - H ARG 66 far 0 73 0 - 8.4-11.3 HG LEU 36 - H ARG 66 far 0 88 0 - 9.6-11.1 Violated in 18 structures by 0.07 A. Peak 6860 from nnoeabs.peaks (1.71, 7.83, 120.22 ppm; 3.25 A): 1 out of 3 assignments used, quality = 0.99: * HB3 ARG 66 + H ARG 66 OK 99 100 100 99 2.3-3.6 2043=65, 1.8/2033=55...(17) HG LEU 55 - H ARG 66 far 0 79 0 - 6.6-7.5 HB VAL 25 - H ARG 66 far 0 100 0 - 9.5-10.2 Violated in 2 structures by 0.03 A. Peak 6861 from nnoeabs.peaks (1.29, 7.83, 120.22 ppm; 3.93 A): 2 out of 4 assignments used, quality = 1.00: * HG2 ARG 66 + H ARG 66 OK 100 100 100 100 1.9-2.8 2.9/6860=72, 2052=69...(13) HB ILE 61 + H ARG 66 OK 32 94 35 96 5.1-6.7 2.1/8418=81, ~9624=34...(12) HG2 LYS 58 - H ARG 66 far 0 99 0 - 9.6-11.5 HG12 ILE 28 - H ARG 66 far 0 91 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 6862 from nnoeabs.peaks (1.13, 7.83, 120.22 ppm; 4.26 A): 1 out of 6 assignments used, quality = 1.00: * HG3 ARG 66 + H ARG 66 OK 100 100 100 100 2.0-3.9 2.9/6860=81, 4.6=78...(16) QG2 THR 5 - H ARG 66 far 0 100 0 - 7.1-15.7 QD1 LEU 36 - H ARG 66 far 0 94 0 - 7.9-9.2 HG LEU 51 - H ARG 66 far 0 91 0 - 8.2-11.1 HB2 LEU 51 - H ARG 66 far 0 81 0 - 8.5-12.0 HD3 LYS 52 - H ARG 66 far 0 84 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 6865 from nnoeabs.peaks (8.54, 7.83, 120.22 ppm; 3.29 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 67 + H ARG 66 OK 100 100 100 100 2.3-2.5 6872=56, 6875/6860=44...(26) H GLU 56 - H ARG 66 far 0 100 0 - 7.1-8.1 H ILE 28 - H ARG 66 far 0 91 0 - 9.5-10.4 H SER 9 - H ARG 66 far 0 71 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 6867 from nnoeabs.peaks (8.54, 8.54, 117.57 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ILE 67 + H ILE 67 OK 100 100 - 100 H ASP 46 + H ASP 46 OK 60 60 - 100 Peak 6868 from nnoeabs.peaks (3.67, 8.54, 117.57 ppm; 4.91 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 63 + H ILE 67 OK 100 100 100 100 3.3-4.1 10457=98, 1964/6875=79...(18) HA GLN 50 - H ASP 46 far 0 61 0 - 6.6-8.4 HA LEU 55 - H ILE 67 far 0 70 0 - 8.0-9.1 HB3 SER 9 - H ILE 67 far 0 85 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 6869 from nnoeabs.peaks (3.99, 8.54, 117.57 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 64 + H ILE 67 OK 100 100 100 100 3.2-3.9 1997=100, 1998/6881=73...(14) Violated in 0 structures by 0.00 A. Peak 6870 from nnoeabs.peaks (6.88, 8.54, 117.57 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 65 + H ILE 67 OK 100 100 100 100 3.6-4.0 6849=100, 6848/6865=84...(11) QD PHE 41 - H ASP 46 far 0 68 0 - 6.8-9.1 Violated in 0 structures by 0.00 A. Peak 6871 from nnoeabs.peaks (4.55, 8.54, 117.57 ppm; 4.16 A): 3 out of 4 assignments used, quality = 0.99: * HA ASP 65 + H ILE 67 OK 98 100 100 98 4.3-4.9 3.6/6865=66, 3.0/6849=63...(8) HA ASN 68 + H ILE 67 OK 60 61 100 98 5.1-5.5 3.0/6893=78...(9) HA ALA 45 + H ASP 46 OK 46 46 100 100 2.1-3.2 3.6=100 HA ILE 11 - H ILE 67 far 0 88 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 6872 from nnoeabs.peaks (7.83, 8.54, 117.57 ppm; 3.46 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 66 + H ILE 67 OK 100 100 100 100 2.3-2.5 6865=100, 6860/6875=49...(26) H ALA 47 + H ASP 46 OK 55 60 100 91 2.9-4.3 6561/3.0=50, 4.6=42...(9) HE22 GLN 49 - H ASP 46 far 0 79 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 6873 from nnoeabs.peaks (3.46, 8.54, 117.57 ppm; 4.40 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 66 + H ILE 67 OK 100 100 100 100 3.5-3.5 3.6=100 HA GLN 49 - H ASP 46 far 0 79 0 - 7.4-8.4 HA LEU 51 - H ASP 46 far 0 75 0 - 9.5-11.5 HA LEU 51 - H ILE 67 far 0 98 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 6874 from nnoeabs.peaks (1.59, 8.54, 117.57 ppm; 3.04 A): 2 out of 11 assignments used, quality = 1.00: HG13 ILE 67 + H ILE 67 OK 99 99 100 100 2.1-2.4 2124=84, 1.8/2116=60...(28) * HB2 ARG 66 + H ILE 67 OK 95 100 100 95 3.8-4.2 1.8/6875=54...(17) HB2 ARG 44 - H ASP 46 far 3 51 5 - 3.8-6.9 HG2 ARG 44 - H ASP 46 far 0 72 0 - 4.9-8.4 HG3 ARG 44 - H ASP 46 far 0 70 0 - 5.0-8.9 QB ALA 62 - H ILE 67 far 0 98 0 - 5.3-5.8 HB2 LEU 55 - H ILE 67 far 0 96 0 - 5.8-7.0 HB2 GLN 50 - H ASP 46 far 0 45 0 - 6.1-8.4 HB2 LEU 70 - H ILE 67 far 0 95 0 - 6.4-7.1 HB3 LYS 58 - H ILE 67 far 0 65 0 - 10.0-11.8 HD2 LYS 58 - H ILE 67 far 0 73 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 6875 from nnoeabs.peaks (1.71, 8.54, 117.57 ppm; 3.53 A): 1 out of 4 assignments used, quality = 0.99: * HB3 ARG 66 + H ILE 67 OK 99 100 100 99 2.9-4.1 6860/6865=54...(22) HG LEU 55 - H ILE 67 far 0 79 0 - 6.9-7.9 HG12 ILE 23 - H ASP 46 far 0 78 0 - 8.4-9.8 HB VAL 25 - H ILE 67 far 0 100 0 - 9.8-10.6 Violated in 14 structures by 0.21 A. Peak 6876 from nnoeabs.peaks (1.29, 8.54, 117.57 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 66 + H ILE 67 OK 100 100 100 100 1.8-3.3 2060=83, 11166/2132=74...(19) HB ILE 61 - H ILE 67 far 0 94 0 - 7.1-8.9 Violated in 0 structures by 0.00 A. Peak 6877 from nnoeabs.peaks (1.13, 8.54, 117.57 ppm; 5.02 A): 1 out of 8 assignments used, quality = 1.00: * HG3 ARG 66 + H ILE 67 OK 100 100 100 100 2.1-4.1 1.8/6876=96, 2.9/6875=92...(21) HG LEU 51 - H ILE 67 far 0 91 0 - 7.9-11.0 HD3 LYS 52 - H ILE 67 far 0 84 0 - 8.0-10.3 HB2 LEU 51 - H ILE 67 far 0 81 0 - 8.0-11.6 QG2 THR 5 - H ILE 67 far 0 100 0 - 8.9-17.2 HB2 LEU 51 - H ASP 46 far 0 57 0 - 8.9-12.3 QD1 LEU 36 - H ILE 67 far 0 94 0 - 9.4-10.8 HD3 LYS 52 - H ASP 46 far 0 60 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 6880 from nnoeabs.peaks (3.56, 8.54, 117.57 ppm; 3.46 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 67 + H ILE 67 OK 100 100 100 100 2.7-2.9 3.0=100 HD2 PRO 43 - H ASP 46 far 0 48 0 - 6.2-9.8 HA GLU 56 - H ILE 67 far 0 94 0 - 7.4-8.7 HA TRP 48 - H ASP 46 far 0 70 0 - 8.0-8.8 Violated in 0 structures by 0.00 A. Peak 6881 from nnoeabs.peaks (1.81, 8.54, 117.57 ppm; 3.04 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 67 + H ILE 67 OK 100 100 100 100 2.4-2.8 2100=84, 2.1/6882=54...(23) HB3 GLU 56 - H ILE 67 far 0 91 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 6882 from nnoeabs.peaks (0.90, 8.54, 117.57 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 67 + H ILE 67 OK 100 100 100 100 3.7-3.8 2108=98, 2.1/6881=72...(25) QG1 VAL 69 - H ILE 67 far 10 99 10 - 4.5-5.1 HG3 LYS 52 - H ILE 67 far 0 57 0 - 6.6-10.0 Violated in 20 structures by 0.42 A. Peak 6883 from nnoeabs.peaks (1.25, 8.54, 117.57 ppm; 3.38 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 67 + H ILE 67 OK 100 100 100 100 3.5-3.7 2116=100, 1.8/2124=75...(20) HB ILE 61 - H ILE 67 far 0 85 0 - 7.1-8.9 HG13 ILE 23 - H ASP 46 far 0 69 0 - 7.6-9.5 HD2 LYS 52 - H ILE 67 far 0 100 0 - 9.1-10.8 HD2 LYS 52 - H ASP 46 far 0 79 0 - 9.4-10.6 Violated in 20 structures by 0.26 A. Peak 6884 from nnoeabs.peaks (1.60, 8.54, 117.57 ppm; 3.04 A): 2 out of 10 assignments used, quality = 1.00: * HG13 ILE 67 + H ILE 67 OK 100 100 100 100 2.1-2.4 2124=84, 1.8/2116=60...(28) HB2 ARG 66 + H ILE 67 OK 94 99 100 95 3.8-4.2 1.8/6875=54...(17) HB2 ARG 44 - H ASP 46 far 3 64 5 - 3.8-6.9 HG2 ARG 44 - H ASP 46 far 0 61 0 - 4.9-8.4 HG3 ARG 44 - H ASP 46 far 0 59 0 - 5.0-8.9 QB ALA 62 - H ILE 67 far 0 90 0 - 5.3-5.8 HB2 LEU 55 - H ILE 67 far 0 100 0 - 5.8-7.0 HB2 GLN 50 - H ASP 46 far 0 59 0 - 6.1-8.4 HB2 LEU 70 - H ILE 67 far 0 99 0 - 6.4-7.1 HD2 LYS 58 - H ILE 67 far 0 88 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 6885 from nnoeabs.peaks (0.80, 8.54, 117.57 ppm; 3.52 A): 2 out of 9 assignments used, quality = 1.00: * QD1 ILE 67 + H ILE 67 OK 100 100 100 100 1.9-3.6 2132=100, 2.1/2124=74...(32) QG2 VAL 69 + H ILE 67 OK 79 90 100 88 4.3-4.9 2182/6922=30...(17) HB3 LEU 55 - H ILE 67 far 0 73 0 - 5.6-6.8 QD2 LEU 36 - H ILE 67 far 0 99 0 - 7.6-8.7 HG2 LYS 52 - H ILE 67 far 0 99 0 - 8.0-10.3 QG2 ILE 23 - H ASP 46 far 0 79 0 - 8.1-10.1 QG2 VAL 6 - H ILE 67 far 0 63 0 - 8.5-14.9 QD1 LEU 17 - H ASP 46 far 0 46 0 - 9.2-11.9 HG2 LYS 52 - H ASP 46 far 0 78 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 6886 from nnoeabs.peaks (7.59, 8.54, 117.57 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 68 + H ILE 67 OK 100 100 100 100 2.5-2.9 6893=100, 6895/6881=59...(16) H ARG 44 - H ASP 46 far 8 79 10 - 3.9-7.3 H GLN 49 - H ASP 46 far 0 63 0 - 5.6-6.1 Violated in 0 structures by 0.00 A. Peak 6887 from nnoeabs.peaks (7.68, 8.54, 117.57 ppm; 4.92 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 69 + H ILE 67 OK 100 100 100 100 4.4-4.8 6922=100, 6905/6893=92...(12) H LEU 51 - H ASP 46 far 0 75 0 - 7.3-8.9 Violated in 0 structures by 0.00 A. Peak 6888 from nnoeabs.peaks (7.59, 7.59, 117.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 68 + H ASN 68 OK 100 100 - 100 Peak 6889 from nnoeabs.peaks (3.99, 7.59, 117.20 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 64 + H ASN 68 OK 100 100 100 100 3.4-4.6 9696=100, 1998/6895=78...(11) Violated in 1 structures by 0.01 A. Peak 6890 from nnoeabs.peaks (4.55, 7.59, 117.20 ppm; 3.25 A): 2 out of 3 assignments used, quality = 0.95: * HA ASP 65 + H ASN 68 OK 87 100 100 87 3.8-4.2 3.6/6891=34, 2008=31...(10) HA ASN 68 + H ASN 68 OK 61 61 100 100 2.7-2.8 3.0=100 HA ILE 11 - H ASN 68 far 0 88 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 6891 from nnoeabs.peaks (7.83, 7.59, 117.20 ppm; 4.02 A): 1 out of 1 assignment used, quality = 0.99: * H ARG 66 + H ASN 68 OK 99 100 100 99 4.0-4.5 6865/6893=69...(12) Violated in 19 structures by 0.14 A. Peak 6893 from nnoeabs.peaks (8.54, 7.59, 117.20 ppm; 3.21 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 67 + H ASN 68 OK 100 100 100 100 2.5-2.9 6886=76, 6881/6895=49...(16) H GLU 56 - H ASN 68 far 0 100 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 6894 from nnoeabs.peaks (3.56, 7.59, 117.20 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 67 + H ASN 68 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 6895 from nnoeabs.peaks (1.81, 7.59, 117.20 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 67 + H ASN 68 OK 100 100 100 100 2.4-2.7 2107=71, 2.1/2115=56...(14) Violated in 0 structures by 0.00 A. Peak 6896 from nnoeabs.peaks (0.90, 7.59, 117.20 ppm; 3.18 A): 2 out of 3 assignments used, quality = 1.00: * QG2 ILE 67 + H ASN 68 OK 100 100 100 100 3.1-3.6 2115=72, 2.1/6895=62...(15) QG1 VAL 69 + H ASN 68 OK 93 99 100 93 3.8-4.3 2188/6905=55...(14) HG3 LYS 52 - H ASN 68 far 0 57 0 - 8.3-11.6 Violated in 17 structures by 0.13 A. Peak 6897 from nnoeabs.peaks (1.25, 7.59, 117.20 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 67 + H ASN 68 OK 100 100 100 100 4.8-5.0 2123=100, 1.8/6898=94...(12) HB ILE 61 - H ASN 68 far 0 85 0 - 9.2-10.7 HG12 ILE 28 - H ASN 68 far 0 90 0 - 9.6-11.7 Violated in 20 structures by 0.33 A. Peak 6898 from nnoeabs.peaks (1.60, 7.59, 117.20 ppm; 3.83 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 67 + H ASN 68 OK 100 100 100 100 3.9-4.3 2131=72, 3.0/6895=69...(13) HB2 ARG 66 - H ASN 68 far 0 99 0 - 5.6-6.3 QB ALA 62 - H ASN 68 far 0 90 0 - 6.3-7.2 HB2 LEU 70 - H ASN 68 far 0 99 0 - 6.7-7.0 HB2 LEU 55 - H ASN 68 far 0 100 0 - 7.7-8.6 Violated in 20 structures by 0.33 A. Peak 6899 from nnoeabs.peaks (0.80, 7.59, 117.20 ppm; 3.92 A): 2 out of 8 assignments used, quality = 1.00: * QD1 ILE 67 + H ASN 68 OK 100 100 100 100 4.1-4.7 2139=81, 2135/2115=74...(15) QG2 VAL 69 + H ASN 68 OK 89 90 100 99 4.2-4.8 2182/6905=62...(18) HB3 LEU 55 - H ASN 68 far 0 73 0 - 7.5-8.5 QD2 LEU 36 - H ASN 68 far 0 99 0 - 8.0-9.2 QG2 VAL 102 - H ASN 68 far 0 61 0 - 8.8-10.1 QG2 VAL 6 - H ASN 68 far 0 63 0 - 8.9-15.0 HG2 LYS 52 - H ASN 68 far 0 99 0 - 9.4-11.7 QD1 ILE 11 - H ASN 68 far 0 68 0 - 10.0-11.1 Violated in 14 structures by 0.04 A. Peak 6900 from nnoeabs.peaks (4.51, 7.59, 117.20 ppm; 3.03 A): 2 out of 2 assignments used, quality = 1.00: * HA ASN 68 + H ASN 68 OK 100 100 100 100 2.7-2.8 3.0=100 HA ASP 65 + H ASN 68 OK 45 61 100 73 3.8-4.2 3.6/6891=29, 2140=22...(11) Violated in 0 structures by 0.00 A. Peak 6901 from nnoeabs.peaks (3.00, 7.59, 117.20 ppm; 2.56 A): 2 out of 2 assignments used, quality = 0.99: HB3 ASN 68 + H ASN 68 OK 93 100 100 93 2.1-3.6 2159=42, 1.8/2159=29...(20) * HB2 ASN 68 + H ASN 68 OK 92 100 100 92 2.4-3.1 2151=42, 1.8/2159=29...(19) Violated in 1 structures by 0.01 A. Peak 6902 from nnoeabs.peaks (3.00, 7.59, 117.20 ppm; 2.56 A): 2 out of 2 assignments used, quality = 0.99: * HB3 ASN 68 + H ASN 68 OK 93 100 100 93 2.1-3.6 2159=42, 1.8/2159=29...(20) HB2 ASN 68 + H ASN 68 OK 92 100 100 92 2.4-3.1 2151=42, 1.8/2159=29...(19) Violated in 1 structures by 0.01 A. Peak 6904 from nnoeabs.peaks (7.99, 7.59, 117.20 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 68 + H ASN 68 OK 100 100 100 100 1.8-4.0 6914=100, 1.7/6908=74...(12) Violated in 0 structures by 0.00 A. Peak 6905 from nnoeabs.peaks (7.68, 7.59, 117.20 ppm; 3.06 A): 1 out of 1 assignment used, quality = 0.89: * H VAL 69 + H ASN 68 OK 89 100 100 89 2.9-3.2 6941/6939=29, 4.6=29...(11) Violated in 3 structures by 0.01 A. Peak 6906 from nnoeabs.peaks (8.17, 7.59, 117.20 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 70 + H ASN 68 OK 100 100 100 100 4.0-4.1 6939=100, 6941/6905=88...(13) H PHE 10 - H ASN 68 far 0 100 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 6907 from nnoeabs.peaks (7.05, 7.05, 114.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD21 ASN 68 + HD21 ASN 68 OK 100 100 - 100 HE21 GLN 81 + HE21 GLN 81 OK 32 32 - 100 Peak 6908 from nnoeabs.peaks (7.59, 7.05, 114.06 ppm; 4.49 A): 1 out of 4 assignments used, quality = 1.00: * H ASN 68 + HD21 ASN 68 OK 100 100 100 100 2.8-5.4 6914/1.7=86, 3.0/6909=55...(12) H GLN 86 - HE21 GLN 81 far 0 27 0 - 6.7-10.8 H ARG 44 - HE21 GLN 81 far 0 48 0 - 8.9-14.8 HD21 ASN 78 - HE21 GLN 81 far 0 31 0 - 9.6-11.8 Violated in 17 structures by 0.68 A. Peak 6909 from nnoeabs.peaks (4.51, 7.05, 114.06 ppm; 4.17 A): 2 out of 4 assignments used, quality = 1.00: * HA ASN 68 + HD21 ASN 68 OK 100 100 100 100 3.5-4.9 4.4=82, 2145/1.7=61...(15) HA ASP 65 + HD21 ASN 68 OK 26 61 60 71 2.4-6.8 10463/1.7=31...(8) HA GLN 19 - HE21 GLN 81 far 0 45 0 - 7.0-13.4 HA PRO 100 - HD21 ASN 68 far 0 99 0 - 9.9-15.4 Violated in 17 structures by 0.33 A. Peak 6910 from nnoeabs.peaks (3.00, 7.05, 114.06 ppm; 3.05 A): 2 out of 2 assignments used, quality = 1.00: HB3 ASN 68 + HD21 ASN 68 OK 98 100 100 98 3.5-4.1 3.5=66, 6917/1.7=38...(16) * HB2 ASN 68 + HD21 ASN 68 OK 98 100 100 98 3.5-4.1 3.5=66, 6916/1.7=38...(16) Violated in 20 structures by 0.27 A. Peak 6911 from nnoeabs.peaks (3.00, 7.05, 114.06 ppm; 3.05 A): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 68 + HD21 ASN 68 OK 98 100 100 98 3.5-4.1 3.5=66, 6917/1.7=38...(16) HB2 ASN 68 + HD21 ASN 68 OK 98 100 100 98 3.5-4.1 3.5=66, 6916/1.7=38...(16) Violated in 20 structures by 0.27 A. Peak 6912 from nnoeabs.peaks (7.99, 7.05, 114.06 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 68 + HD21 ASN 68 OK 100 100 100 100 1.7-1.7 1.7=100 HD22 ASN 85 - HE21 GLN 81 far 2 41 5 - 3.2-8.5 Violated in 0 structures by 0.00 A. Peak 6913 from nnoeabs.peaks (7.99, 7.99, 114.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 68 + HD22 ASN 68 OK 100 100 - 100 Peak 6914 from nnoeabs.peaks (7.59, 7.99, 114.06 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 68 + HD22 ASN 68 OK 100 100 100 100 1.8-4.0 6904=86, 6908/1.7=68...(12) Violated in 0 structures by 0.00 A. Peak 6915 from nnoeabs.peaks (4.51, 7.99, 114.06 ppm; 3.98 A): 2 out of 2 assignments used, quality = 1.00: * HA ASN 68 + HD22 ASN 68 OK 100 100 100 100 2.1-4.2 2145=74, 3.0/6914=57...(13) HA ASP 65 + HD22 ASN 68 OK 50 61 100 81 2.7-5.4 10463=33, 4.6/9775=32...(9) Violated in 1 structures by 0.00 A. Peak 6916 from nnoeabs.peaks (3.00, 7.99, 114.06 ppm; 2.81 A): 2 out of 2 assignments used, quality = 1.00: HB3 ASN 68 + HD22 ASN 68 OK 95 100 100 95 2.2-3.5 3.5=52, 6911/1.7=30...(13) * HB2 ASN 68 + HD22 ASN 68 OK 94 100 100 94 2.3-3.5 3.5=52, 6911/1.7=30...(13) Violated in 1 structures by 0.00 A. Peak 6917 from nnoeabs.peaks (3.00, 7.99, 114.06 ppm; 2.81 A): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 68 + HD22 ASN 68 OK 95 100 100 95 2.2-3.5 3.5=52, 6911/1.7=30...(13) HB2 ASN 68 + HD22 ASN 68 OK 94 100 100 94 2.3-3.5 3.5=52, 6911/1.7=30...(13) Violated in 1 structures by 0.00 A. Peak 6918 from nnoeabs.peaks (7.05, 7.99, 114.06 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HD21 ASN 68 + HD22 ASN 68 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 72 - HD22 ASN 68 far 0 100 0 - 4.6-6.6 QD PHE 10 - HD22 ASN 68 far 0 98 0 - 4.6-8.1 Violated in 0 structures by 0.00 A. Peak 6919 from nnoeabs.peaks (7.68, 7.68, 117.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 69 + H VAL 69 OK 100 100 - 100 Peak 6920 from nnoeabs.peaks (4.55, 7.68, 117.25 ppm; 4.00 A): 2 out of 3 assignments used, quality = 0.93: * HA ASP 65 + H VAL 69 OK 82 100 90 91 4.5-5.7 6890/6905=42, 10464=38...(12) HA ASN 68 + H VAL 69 OK 61 61 100 100 3.6-3.6 3.6=100 HA ILE 11 - H VAL 69 far 4 88 5 - 5.3-6.0 Violated in 0 structures by 0.00 A. Peak 6921 from nnoeabs.peaks (3.46, 7.68, 117.25 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 66 + H VAL 69 OK 100 100 100 100 3.6-4.1 8454/2188=82, 2030=81...(10) HA LEU 51 - H VAL 69 far 0 98 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 6922 from nnoeabs.peaks (8.54, 7.68, 117.25 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 67 + H VAL 69 OK 100 100 100 100 4.4-4.8 6887=90, 6893/6905=89...(12) H ILE 28 - H VAL 69 far 0 91 0 - 8.8-10.1 H GLU 56 - H VAL 69 far 0 100 0 - 9.5-10.5 Violated in 2 structures by 0.00 A. Peak 6924 from nnoeabs.peaks (7.59, 7.68, 117.25 ppm; 3.13 A): 1 out of 1 assignment used, quality = 0.91: * H ASN 68 + H VAL 69 OK 91 100 100 91 2.9-3.2 6939/6941=31, 4.6=31...(11) Violated in 2 structures by 0.00 A. Peak 6925 from nnoeabs.peaks (4.51, 7.68, 117.25 ppm; 3.71 A): 2 out of 2 assignments used, quality = 1.00: * HA ASN 68 + H VAL 69 OK 100 100 100 100 3.6-3.6 3.6=100 HA ASP 65 + H VAL 69 OK 35 61 80 72 4.5-5.7 6900/6905=21, 10464=19...(12) Violated in 0 structures by 0.00 A. Peak 6926 from nnoeabs.peaks (3.00, 7.68, 117.25 ppm; 2.98 A): 2 out of 2 assignments used, quality = 1.00: HB3 ASN 68 + H VAL 69 OK 96 100 100 96 2.5-3.4 2157=47, 3.8/6905=34...(14) * HB2 ASN 68 + H VAL 69 OK 95 100 100 95 2.1-4.0 2157=46, 3.8/6905=34...(15) Violated in 0 structures by 0.00 A. Peak 6927 from nnoeabs.peaks (3.00, 7.68, 117.25 ppm; 2.98 A): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 68 + H VAL 69 OK 96 100 100 96 2.5-3.4 2157=47, 3.8/6905=34...(14) HB2 ASN 68 + H VAL 69 OK 95 100 100 95 2.1-4.0 2157=46, 3.8/6905=34...(15) Violated in 0 structures by 0.00 A. Peak 6928 from nnoeabs.peaks (7.05, 7.68, 117.25 ppm; 4.63 A): 3 out of 4 assignments used, quality = 1.00: * HD21 ASN 68 + H VAL 69 OK 100 100 100 100 3.1-5.8 9780=68, 6908/6905=66...(13) HE22 GLN 72 + H VAL 69 OK 99 100 100 99 4.5-5.2 9876/3.0=76...(8) QD PHE 10 + H VAL 69 OK 79 98 90 89 5.5-6.2 8459/2188=48...(11) QE PHE 40 - H VAL 69 far 0 99 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 6930 from nnoeabs.peaks (3.86, 7.68, 117.25 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 69 + H VAL 69 OK 100 100 100 100 2.7-2.8 3.0=100 HA ILE 61 - H VAL 69 far 0 65 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 6931 from nnoeabs.peaks (1.97, 7.68, 117.25 ppm; 3.10 A): 1 out of 9 assignments used, quality = 1.00: * HB VAL 69 + H VAL 69 OK 100 100 100 100 3.5-3.6 2176=100, 2.1/2188=71...(13) HB3 LEU 70 - H VAL 69 far 0 88 0 - 4.7-5.3 HB2 GLN 72 - H VAL 69 far 0 92 0 - 6.4-7.5 HB3 GLU 101 - H VAL 69 far 0 85 0 - 7.1-8.7 HG2 PRO 100 - H VAL 69 far 0 99 0 - 9.3-13.2 HB3 GLU 63 - H VAL 69 far 0 79 0 - 9.4-10.2 HB2 GLN 27 - H VAL 69 far 0 100 0 - 9.7-10.7 HB3 GLN 27 - H VAL 69 far 0 100 0 - 9.8-11.8 HG3 PRO 100 - H VAL 69 far 0 99 0 - 9.8-14.9 Violated in 20 structures by 0.47 A. Peak 6932 from nnoeabs.peaks (0.78, 7.68, 117.25 ppm; 3.38 A): 1 out of 9 assignments used, quality = 1.00: * QG2 VAL 69 + H VAL 69 OK 100 100 100 100 2.4-2.9 2182=100, 2.1/2188=80...(26) QD1 ILE 67 - H VAL 69 far 0 90 0 - 5.5-6.7 QD2 LEU 36 - H VAL 69 far 0 99 0 - 6.4-7.6 HB3 LEU 55 - H VAL 69 far 0 99 0 - 7.1-7.9 QD1 ILE 23 - H VAL 69 far 0 85 0 - 7.8-8.6 QD1 ILE 11 - H VAL 69 far 0 98 0 - 8.2-8.9 HG2 LYS 52 - H VAL 69 far 0 97 0 - 8.7-11.1 QG2 ILE 23 - H VAL 69 far 0 87 0 - 9.3-10.1 QG2 ILE 28 - H VAL 69 far 0 100 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 6933 from nnoeabs.peaks (0.89, 7.68, 117.25 ppm; 2.88 A): 1 out of 5 assignments used, quality = 1.00: * QG1 VAL 69 + H VAL 69 OK 100 100 100 100 1.7-2.0 2188=100, 2.1/2176=54...(20) QG2 ILE 67 - H VAL 69 far 0 99 0 - 5.0-5.5 QD1 LEU 51 - H VAL 69 far 0 68 0 - 5.4-8.6 QG1 VAL 103 - H VAL 69 far 0 91 0 - 8.0-11.0 QG2 VAL 103 - H VAL 69 far 0 100 0 - 8.0-9.3 Violated in 0 structures by 0.00 A. Peak 6934 from nnoeabs.peaks (8.17, 7.68, 117.25 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 70 + H VAL 69 OK 100 100 100 100 2.6-2.8 6941=100, 2181/2176=45...(13) H PHE 10 - H VAL 69 far 0 100 0 - 6.0-6.8 Violated in 0 structures by 0.00 A. Peak 6935 from nnoeabs.peaks (8.94, 7.68, 117.25 ppm; 4.43 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 71 + H VAL 69 OK 100 100 100 100 4.0-4.2 6957=100, 6959/6941=80...(9) H ILE 11 - H VAL 69 far 4 81 5 - 5.9-6.8 H ALA 24 - H VAL 69 far 0 92 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 6936 from nnoeabs.peaks (8.17, 8.17, 121.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 70 + H LEU 70 OK 100 100 - 100 Peak 6938 from nnoeabs.peaks (3.56, 8.17, 121.05 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 67 + H LEU 70 OK 100 100 100 100 3.2-3.6 2096=83, 2098/2214=43...(14) HA TRP 48 - H LEU 70 far 0 94 0 - 7.1-8.0 HA THR 74 - H LEU 70 far 0 94 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 6939 from nnoeabs.peaks (7.59, 8.17, 121.05 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 68 + H LEU 70 OK 100 100 100 100 4.0-4.1 6905/6941=81, 6906=80...(13) H GLN 49 - H LEU 70 far 0 87 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 6940 from nnoeabs.peaks (4.51, 8.17, 121.05 ppm; 6.00 A): 2 out of 2 assignments used, quality = 1.00: * HA ASN 68 + H LEU 70 OK 100 100 100 100 4.1-4.4 3.6/6941=99...(15) HA ASP 65 + H LEU 70 OK 43 61 90 77 6.8-7.6 2008/6939=32...(7) Violated in 0 structures by 0.00 A. Peak 6941 from nnoeabs.peaks (7.68, 8.17, 121.05 ppm; 3.13 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 69 + H LEU 70 OK 100 100 100 100 2.6-2.8 6934=91, 2176/2181=42...(13) H LEU 51 - H LEU 70 far 0 98 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 6942 from nnoeabs.peaks (3.86, 8.17, 121.05 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 69 + H LEU 70 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 6943 from nnoeabs.peaks (1.97, 8.17, 121.05 ppm; 3.12 A): 2 out of 7 assignments used, quality = 1.00: * HB VAL 69 + H LEU 70 OK 99 100 100 99 3.9-4.1 2181=70, 2.1/2187=54...(13) HB3 LEU 70 + H LEU 70 OK 88 88 100 99 2.3-2.8 1.8/6947=62, 2.9/6949=49...(17) HB2 GLN 72 - H LEU 70 far 0 92 0 - 6.6-7.3 HB3 GLU 101 - H LEU 70 far 0 85 0 - 8.1-9.7 HB3 GLU 63 - H LEU 70 far 0 79 0 - 9.9-10.3 HB2 GLU 54 - H LEU 70 far 0 96 0 - 10.0-10.9 HG2 PRO 100 - H LEU 70 far 0 99 0 - 10.0-14.1 Violated in 0 structures by 0.00 A. Peak 6944 from nnoeabs.peaks (0.78, 8.17, 121.05 ppm; 3.40 A): 2 out of 7 assignments used, quality = 1.00: * QG2 VAL 69 + H LEU 70 OK 100 100 100 100 1.9-2.1 2187=93, 2.1/2181=63...(25) QD1 ILE 67 + H LEU 70 OK 66 90 80 93 4.6-6.4 2133/6938=42...(13) HG2 LYS 52 - H LEU 70 far 0 97 0 - 6.4-9.0 QD1 ILE 23 - H LEU 70 far 0 85 0 - 6.5-7.1 HB3 LEU 55 - H LEU 70 far 0 99 0 - 6.8-7.7 QD2 LEU 36 - H LEU 70 far 0 99 0 - 7.2-8.3 QG2 ILE 23 - H LEU 70 far 0 87 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 6945 from nnoeabs.peaks (0.89, 8.17, 121.05 ppm; 3.27 A): 2 out of 5 assignments used, quality = 1.00: * QG1 VAL 69 + H LEU 70 OK 100 100 100 100 3.3-3.8 2.1/2187=60, 2.1/2181=58...(20) QG2 ILE 67 + H LEU 70 OK 96 99 100 97 3.9-4.7 2109/6938=45...(19) QD1 LEU 51 - H LEU 70 far 7 68 10 - 4.4-7.7 QG2 VAL 103 - H LEU 70 far 0 100 0 - 8.9-10.7 QG1 VAL 103 - H LEU 70 far 0 91 0 - 9.0-12.0 Violated in 18 structures by 0.16 A. Peak 6946 from nnoeabs.peaks (3.95, 8.17, 121.05 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 70 + H LEU 70 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6947 from nnoeabs.peaks (1.61, 8.17, 121.05 ppm; 3.36 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 70 + H LEU 70 OK 100 100 100 100 3.6-3.6 4.0=59, 2.9/6949=57...(16) HB2 ARG 66 - H LEU 70 far 0 95 0 - 4.9-6.6 HG13 ILE 67 - H LEU 70 far 0 99 0 - 5.9-6.5 HB2 LEU 55 - H LEU 70 far 0 100 0 - 6.8-8.3 QB ALA 62 - H LEU 70 far 0 77 0 - 8.9-9.5 HB ILE 11 - H LEU 70 far 0 85 0 - 9.6-10.0 HG13 ILE 77 - H LEU 70 far 0 71 0 - 9.7-11.9 Violated in 20 structures by 0.23 A. Peak 6948 from nnoeabs.peaks (1.95, 8.17, 121.05 ppm; 2.94 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LEU 70 + H LEU 70 OK 99 100 100 99 2.3-2.8 1.8/6947=55, 2.9/6949=44...(17) HB VAL 69 + H LEU 70 OK 84 88 100 96 3.9-4.1 2181=52, 2.1/2187=48...(12) HB3 GLU 101 - H LEU 70 far 0 100 0 - 8.1-9.7 HB3 GLU 63 - H LEU 70 far 0 100 0 - 9.9-10.3 HB2 GLU 56 - H LEU 70 far 0 68 0 - 9.9-11.6 HB2 GLU 54 - H LEU 70 far 0 99 0 - 10.0-10.9 HG2 PRO 100 - H LEU 70 far 0 98 0 - 10.0-14.1 Violated in 0 structures by 0.00 A. Peak 6949 from nnoeabs.peaks (1.43, 8.17, 121.05 ppm; 3.14 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 70 + H LEU 70 OK 100 100 100 100 2.0-2.6 2.1/6950=54, 2222=52...(20) HB3 LYS 52 - H LEU 70 far 0 73 0 - 5.4-8.9 QB ALA 47 - H LEU 70 far 0 100 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 6950 from nnoeabs.peaks (-0.14, 8.17, 121.05 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 70 + H LEU 70 OK 100 100 100 100 2.6-3.8 2230=90, 2.1/6949=75...(22) Violated in 13 structures by 0.11 A. Peak 6951 from nnoeabs.peaks (0.42, 8.17, 121.05 ppm; 3.18 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 70 + H LEU 70 OK 100 100 100 100 3.3-3.7 2.1/6949=64, 2.1/6950=56...(18) QD1 LEU 55 + H LEU 70 OK 94 99 100 94 3.8-4.6 10472/2181=36...(16) Violated in 20 structures by 0.14 A. Peak 6952 from nnoeabs.peaks (8.94, 8.17, 121.05 ppm; 3.29 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 71 + H LEU 70 OK 100 100 100 100 2.4-2.5 6959=100, 6961/6947=36...(22) H ILE 11 - H LEU 70 far 0 81 0 - 7.9-8.7 H ALA 24 - H LEU 70 far 0 92 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 6953 from nnoeabs.peaks (7.77, 8.17, 121.05 ppm; 4.28 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 72 + H LEU 70 OK 100 100 100 100 4.2-4.4 6988=84, 6990/6959=75...(12) HD22 ASN 71 + H LEU 70 OK 27 90 35 87 5.3-6.3 8440/9732=42...(7) Violated in 0 structures by 0.00 A. Peak 6954 from nnoeabs.peaks (8.94, 8.94, 120.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 71 + H ASN 71 OK 100 100 - 100 Peak 6955 from nnoeabs.peaks (3.56, 8.94, 120.78 ppm; 4.48 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 67 + H ASN 71 OK 100 100 100 100 3.9-4.5 9741=99, 6938/6959=73...(11) HA THR 74 - H ASN 71 far 0 94 0 - 7.3-7.6 HA TRP 48 - H ASN 71 far 0 94 0 - 8.0-8.7 Violated in 1 structures by 0.00 A. Peak 6956 from nnoeabs.peaks (4.51, 8.94, 120.78 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 68 + H ASN 71 OK 100 100 100 100 3.3-3.6 2147=95, 2148/6967=72...(12) HA ASP 65 - H ASN 71 far 0 61 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 6957 from nnoeabs.peaks (7.68, 8.94, 120.78 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 69 + H ASN 71 OK 100 100 100 100 4.0-4.2 6935=88, 6941/6959=76...(9) H LEU 51 - H ASN 71 far 0 98 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 6959 from nnoeabs.peaks (8.17, 8.94, 120.78 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 70 + H ASN 71 OK 100 100 100 100 2.4-2.5 6952=100, 6947/6961=36...(22) H PHE 10 - H ASN 71 far 0 100 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 6960 from nnoeabs.peaks (3.95, 8.94, 120.78 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 70 + H ASN 71 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 6961 from nnoeabs.peaks (1.61, 8.94, 120.78 ppm; 4.04 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 70 + H ASN 71 OK 100 100 100 100 3.7-4.1 1.8/6962=85...(10) HG13 ILE 67 - H ASN 71 far 0 99 0 - 6.6-7.2 HB2 ARG 66 - H ASN 71 far 0 95 0 - 7.2-8.8 HB2 LEU 55 - H ASN 71 far 0 100 0 - 9.1-10.7 HG13 ILE 77 - H ASN 71 far 0 71 0 - 9.4-11.7 Violated in 5 structures by 0.01 A. Peak 6962 from nnoeabs.peaks (1.95, 8.94, 120.78 ppm; 3.67 A): 1 out of 5 assignments used, quality = 0.99: * HB3 LEU 70 + H ASN 71 OK 99 100 100 99 2.7-3.0 1.8/6961=63, 4.6=50...(12) HB VAL 69 - H ASN 71 far 0 88 0 - 5.5-5.8 HB3 GLU 101 - H ASN 71 far 0 100 0 - 7.1-9.4 HG3 PRO 100 - H ASN 71 far 0 98 0 - 8.6-14.4 HG2 PRO 100 - H ASN 71 far 0 98 0 - 8.8-12.7 Violated in 0 structures by 0.00 A. Peak 6963 from nnoeabs.peaks (1.43, 8.94, 120.78 ppm; 4.72 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 70 + H ASN 71 OK 100 100 100 100 3.9-4.6 2229=100, 6949/6959=86...(14) HB3 LYS 52 - H ASN 71 far 0 73 0 - 7.2-10.5 HB ILE 77 - H ASN 71 far 0 70 0 - 9.7-10.2 QB ALA 47 - H ASN 71 far 0 100 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 6964 from nnoeabs.peaks (-0.14, 8.94, 120.78 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 70 + H ASN 71 OK 100 100 100 100 4.3-4.9 2237=93, 2231/3.6=85...(18) Violated in 15 structures by 0.09 A. Peak 6965 from nnoeabs.peaks (0.42, 8.94, 120.78 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 70 + H ASN 71 OK 100 100 100 100 4.5-4.8 2.1/2229=72, 3.1/6962=71...(14) QD1 LEU 55 - H ASN 71 far 10 99 10 - 5.7-6.6 Violated in 20 structures by 0.35 A. Peak 6966 from nnoeabs.peaks (4.59, 8.94, 120.78 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 71 + H ASN 71 OK 100 100 100 100 2.8-2.9 2.9=100 HA ILE 11 - H ASN 71 far 0 85 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 6967 from nnoeabs.peaks (2.94, 8.94, 120.78 ppm; 3.25 A): 1 out of 2 assignments used, quality = 0.99: * HB2 ASN 71 + H ASN 71 OK 99 100 100 99 2.1-3.1 2256=83, 1.8/6968=74...(11) HE2 LYS 52 - H ASN 71 far 0 100 0 - 7.4-10.2 Violated in 0 structures by 0.00 A. Peak 6968 from nnoeabs.peaks (3.11, 8.94, 120.78 ppm; 3.12 A): 1 out of 1 assignment used, quality = 0.99: * HB3 ASN 71 + H ASN 71 OK 99 100 100 99 2.1-3.3 2264=72, 1.8/6967=65...(10) Violated in 17 structures by 0.06 A. Peak 6971 from nnoeabs.peaks (7.77, 8.94, 120.78 ppm; 3.14 A): 2 out of 3 assignments used, quality = 1.00: * H GLN 72 + H ASN 71 OK 100 100 100 100 2.5-2.7 6990=92, 6993/6968=42...(14) HD22 ASN 71 + H ASN 71 OK 83 90 100 93 3.5-4.3 3.5/6968=42, 3.5/6967=41...(9) H VAL 102 - H ASN 71 far 0 100 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 6972 from nnoeabs.peaks (8.38, 8.94, 120.78 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 73 + H ASN 71 OK 100 100 100 100 3.8-4.1 7024=99, 7003/6990=78...(14) H ILE 77 - H ASN 71 far 0 70 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 6973 from nnoeabs.peaks (6.80, 6.80, 111.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 71 + HD21 ASN 71 OK 100 100 - 100 Peak 6974 from nnoeabs.peaks (8.94, 6.80, 111.21 ppm; 5.43 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 71 + HD21 ASN 71 OK 100 100 100 100 4.9-5.4 6968/3.5=95, 6967/3.5=94...(9) Violated in 0 structures by 0.00 A. Peak 6975 from nnoeabs.peaks (4.59, 6.80, 111.21 ppm; 5.04 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 71 + HD21 ASN 71 OK 100 100 100 100 4.0-4.3 4.4=100 Violated in 0 structures by 0.00 A. Peak 6976 from nnoeabs.peaks (2.94, 6.80, 111.21 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 71 + HD21 ASN 71 OK 100 100 100 100 3.4-3.8 3.5=100 HE2 LYS 52 - HD21 ASN 71 far 0 100 0 - 9.6-12.5 Violated in 1 structures by 0.01 A. Peak 6977 from nnoeabs.peaks (3.11, 6.80, 111.21 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 71 + HD21 ASN 71 OK 100 100 100 100 3.5-4.0 3.5=100 Violated in 19 structures by 0.18 A. Peak 6978 from nnoeabs.peaks (7.79, 6.80, 111.21 ppm; 2.44 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 71 + HD21 ASN 71 OK 100 100 100 100 1.7-1.7 1.7=100 H GLN 72 - HD21 ASN 71 far 0 90 0 - 6.2-6.4 Violated in 0 structures by 0.00 A. Peak 6979 from nnoeabs.peaks (7.79, 7.79, 111.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 71 + HD22 ASN 71 OK 100 100 - 100 Peak 6980 from nnoeabs.peaks (8.94, 7.79, 111.21 ppm; 5.11 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 71 + HD22 ASN 71 OK 100 100 100 100 3.5-4.3 6968/3.5=91, 6967/3.5=89...(10) Violated in 0 structures by 0.00 A. Peak 6981 from nnoeabs.peaks (4.59, 7.79, 111.21 ppm; 5.49 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 71 + HD22 ASN 71 OK 100 100 100 100 3.6-4.2 4.4=100 Violated in 0 structures by 0.00 A. Peak 6982 from nnoeabs.peaks (2.94, 7.79, 111.21 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 71 + HD22 ASN 71 OK 100 100 100 100 2.1-3.0 3.5=100 HE2 LYS 52 - HD22 ASN 71 far 0 100 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 6983 from nnoeabs.peaks (3.11, 7.79, 111.21 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 71 + HD22 ASN 71 OK 100 100 100 100 2.2-3.3 3.5=100 Violated in 0 structures by 0.00 A. Peak 6984 from nnoeabs.peaks (6.80, 7.79, 111.21 ppm; 2.49 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 71 + HD22 ASN 71 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 6985 from nnoeabs.peaks (7.77, 7.77, 120.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 72 + H GLN 72 OK 100 100 - 100 Peak 6986 from nnoeabs.peaks (4.51, 7.77, 120.55 ppm; 4.78 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 68 + H GLN 72 OK 100 100 100 100 4.0-4.5 2148/6992=87...(9) HA ASP 65 - H GLN 72 far 0 61 0 - 9.1-10.0 HA PRO 100 - H GLN 72 far 0 99 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 6987 from nnoeabs.peaks (3.86, 7.77, 120.55 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 69 + H GLN 72 OK 100 100 100 100 3.6-3.8 2172=71, 7022/7003=50...(17) Violated in 20 structures by 0.15 A. Peak 6988 from nnoeabs.peaks (8.17, 7.77, 120.55 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 70 + H GLN 72 OK 100 100 100 100 4.2-4.4 6959/6990=81, 6953=79...(12) Violated in 0 structures by 0.00 A. Peak 6989 from nnoeabs.peaks (3.95, 7.77, 120.55 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 70 + H GLN 72 OK 100 100 100 100 4.3-4.8 7023/7003=84...(8) Violated in 1 structures by 0.00 A. Peak 6990 from nnoeabs.peaks (8.94, 7.77, 120.55 ppm; 3.24 A): 1 out of 3 assignments used, quality = 0.98: * H ASN 71 + H GLN 72 OK 98 100 100 98 2.5-2.7 6971=55, 6968/6993=45...(14) H ILE 11 - H GLN 72 far 0 81 0 - 9.2-10.0 H ALA 24 - H GLN 72 far 0 92 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 6991 from nnoeabs.peaks (4.59, 7.77, 120.55 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 71 + H GLN 72 OK 100 100 100 100 3.5-3.6 3.6=100 HA ILE 11 - H GLN 72 far 0 85 0 - 7.4-8.2 Violated in 0 structures by 0.00 A. Peak 6992 from nnoeabs.peaks (2.94, 7.77, 120.55 ppm; 3.52 A): 1 out of 2 assignments used, quality = 0.97: * HB2 ASN 71 + H GLN 72 OK 97 100 100 97 2.9-3.3 1.8/6993=73...(6) HE2 LYS 52 - H GLN 72 far 0 100 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 6993 from nnoeabs.peaks (3.11, 7.77, 120.55 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.97: * HB3 ASN 71 + H GLN 72 OK 97 100 100 97 2.6-3.4 1.8/6992=71...(8) HB3 PHE 99 - H GLN 72 far 0 100 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 6996 from nnoeabs.peaks (4.18, 7.77, 120.55 ppm; 3.21 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 72 + H GLN 72 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 6997 from nnoeabs.peaks (1.99, 7.77, 120.55 ppm; 3.27 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLN 72 + H GLN 72 OK 100 100 100 100 2.8-3.6 1.8/2294=63, 3.0/7000=54...(20) HB VAL 69 - H GLN 72 far 0 92 0 - 5.5-5.7 HG3 PRO 100 - H GLN 72 far 0 77 0 - 6.2-12.1 HG2 PRO 100 - H GLN 72 far 0 77 0 - 6.3-10.4 HB3 PRO 100 - H GLN 72 far 0 100 0 - 8.1-12.7 Violated in 19 structures by 0.29 A. Peak 6998 from nnoeabs.peaks (2.28, 7.77, 120.55 ppm; 2.84 A): 2 out of 6 assignments used, quality = 1.00: * HB3 GLN 72 + H GLN 72 OK 99 100 100 99 2.6-3.6 1.8/6997=54, 2294=52...(23) HG2 GLN 72 + H GLN 72 OK 95 96 100 99 3.3-3.5 1.8/7000=59, 2303=54...(21) HB2 GLU 75 - H GLN 72 far 0 99 0 - 5.7-7.5 HB3 GLU 75 - H GLN 72 far 0 100 0 - 5.8-7.5 HG3 GLU 101 - H GLN 72 far 0 100 0 - 6.5-7.7 HG2 GLU 101 - H GLN 72 far 0 100 0 - 7.3-8.7 Violated in 1 structures by 0.01 A. Peak 6999 from nnoeabs.peaks (2.29, 7.77, 120.55 ppm; 2.84 A): 2 out of 6 assignments used, quality = 1.00: * HG2 GLN 72 + H GLN 72 OK 99 100 100 99 3.3-3.5 1.8/7000=59, 2303=56...(21) HB3 GLN 72 + H GLN 72 OK 94 96 100 99 2.6-3.6 1.8/6997=54, 2294=50...(23) HB2 GLU 75 - H GLN 72 far 0 87 0 - 5.7-7.5 HB3 GLU 75 - H GLN 72 far 0 88 0 - 5.8-7.5 HG3 GLU 101 - H GLN 72 far 0 99 0 - 6.5-7.7 HG2 GLU 101 - H GLN 72 far 0 98 0 - 7.3-8.7 Violated in 1 structures by 0.01 A. Peak 7000 from nnoeabs.peaks (2.63, 7.77, 120.55 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 72 + H GLN 72 OK 100 100 100 100 1.7-2.0 2312=77, 1.8/2303=59...(22) HB3 PHE 10 - H GLN 72 far 0 84 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 7002 from nnoeabs.peaks (7.06, 7.77, 120.55 ppm; 4.29 A): 2 out of 5 assignments used, quality = 1.00: * HE22 GLN 72 + H GLN 72 OK 100 100 100 100 2.3-3.1 7019/7000=79...(14) HD21 ASN 68 + H GLN 72 OK 48 100 55 88 5.6-8.3 4.4/6986=40...(7) QE PHE 99 - H GLN 72 far 0 98 0 - 6.4-8.8 HH2 TRP 48 - H GLN 72 far 0 96 0 - 9.4-10.2 QD PHE 10 - H GLN 72 far 0 94 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 7003 from nnoeabs.peaks (8.38, 7.77, 120.55 ppm; 3.00 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 73 + H GLN 72 OK 100 100 100 100 2.5-2.6 7026=90, 2.9/9857=36...(19) H ILE 77 - H GLN 72 far 0 70 0 - 7.6-8.2 H VAL 103 - H GLN 72 far 0 100 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 7004 from nnoeabs.peaks (8.47, 7.77, 120.55 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: * H THR 74 + H GLN 72 OK 100 100 100 100 4.1-4.4 7036/7003=83...(7) H ASN 78 - H GLN 72 far 0 91 0 - 9.3-9.6 Violated in 1 structures by 0.00 A. Peak 7005 from nnoeabs.peaks (6.96, 6.96, 110.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 72 + HE21 GLN 72 OK 100 100 - 100 Peak 7008 from nnoeabs.peaks (1.99, 6.96, 110.41 ppm; 4.45 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLN 72 + HE21 GLN 72 OK 100 100 100 100 3.2-4.6 4.5=94, 7016/1.7=87...(16) HB VAL 69 + HE21 GLN 72 OK 83 92 90 100 3.8-6.0 2.1/9798=87, 2.1/8460=74...(10) HG2 PRO 100 - HE21 GLN 72 far 4 77 5 - 5.0-9.0 HG3 PRO 100 - HE21 GLN 72 far 4 77 5 - 5.6-10.7 HB3 PRO 100 - HE21 GLN 72 far 0 100 0 - 6.6-10.7 Violated in 0 structures by 0.00 A. Peak 7009 from nnoeabs.peaks (2.28, 6.96, 110.41 ppm; 3.56 A): 2 out of 6 assignments used, quality = 1.00: * HB3 GLN 72 + HE21 GLN 72 OK 100 100 100 100 3.2-4.4 4.5=48, ~7016=41...(17) HG2 GLN 72 + HE21 GLN 72 OK 96 96 100 100 4.1-4.1 3.5=100 HG3 GLU 101 - HE21 GLN 72 far 15 100 15 - 3.8-6.9 HG2 GLU 101 - HE21 GLN 72 far 10 100 10 - 4.4-7.0 HB3 GLU 75 - HE21 GLN 72 far 0 100 0 - 8.1-10.4 HB2 GLU 75 - HE21 GLN 72 far 0 99 0 - 8.2-10.1 Violated in 1 structures by 0.01 A. Peak 7010 from nnoeabs.peaks (2.29, 6.96, 110.41 ppm; 3.56 A): 2 out of 8 assignments used, quality = 1.00: * HG2 GLN 72 + HE21 GLN 72 OK 100 100 100 100 4.1-4.1 3.5=100 HB3 GLN 72 + HE21 GLN 72 OK 95 96 100 99 3.2-4.4 4.5=48, ~7016=41...(17) HG3 GLU 101 - HE21 GLN 72 far 15 99 15 - 3.8-6.9 HG2 GLU 101 - HE21 GLN 72 far 10 98 10 - 4.4-7.0 HB2 ASP 26 - HE21 GLN 72 far 0 82 0 - 7.6-11.1 HB3 GLU 75 - HE21 GLN 72 far 0 88 0 - 8.1-10.4 HB2 GLU 75 - HE21 GLN 72 far 0 87 0 - 8.2-10.1 HB3 ASP 26 - HE21 GLN 72 far 0 73 0 - 9.2-12.3 Violated in 1 structures by 0.01 A. Peak 7011 from nnoeabs.peaks (2.63, 6.96, 110.41 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 72 + HE21 GLN 72 OK 100 100 100 100 3.7-3.7 3.5=100 HB3 PHE 10 - HE21 GLN 72 far 0 84 0 - 6.9-8.6 Violated in 20 structures by 0.10 A. Peak 7012 from nnoeabs.peaks (7.06, 6.96, 110.41 ppm; 2.40 A): 2 out of 4 assignments used, quality = 1.00: * HE22 GLN 72 + HE21 GLN 72 OK 100 100 100 100 1.7-1.7 1.7=100 HD21 ASN 68 + HE21 GLN 72 OK 48 100 85 57 2.7-6.5 9784=25, 1.7/11263=22...(7) QE PHE 99 - HE21 GLN 72 far 0 98 0 - 7.5-10.0 QD PHE 10 - HE21 GLN 72 far 0 94 0 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 7013 from nnoeabs.peaks (7.06, 7.06, 110.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 72 + HE22 GLN 72 OK 100 100 - 100 Peak 7014 from nnoeabs.peaks (7.77, 7.06, 110.41 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 72 + HE22 GLN 72 OK 100 100 100 100 2.3-3.1 7000/7019=88...(14) HD22 ASN 71 - HE22 GLN 72 lone 17 90 95 20 5.5-7.9 9849/2144=17, 9783/2163=3 H VAL 102 - HE22 GLN 72 far 10 100 10 - 6.1-7.4 Violated in 0 structures by 0.00 A. Peak 7015 from nnoeabs.peaks (4.18, 7.06, 110.41 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 72 + HE22 GLN 72 OK 100 100 100 100 3.5-4.5 2276/7019=88...(16) Violated in 0 structures by 0.00 A. Peak 7016 from nnoeabs.peaks (1.99, 7.06, 110.41 ppm; 4.04 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLN 72 + HE22 GLN 72 OK 100 100 100 100 1.8-3.5 3.0/7019=74, 4.5=70...(13) HB VAL 69 - HE22 GLN 72 far 5 92 5 - 3.7-6.2 HG2 PRO 100 - HE22 GLN 72 far 4 77 5 - 4.7-9.5 HG3 PRO 100 - HE22 GLN 72 far 4 77 5 - 4.9-11.1 HB3 PRO 100 - HE22 GLN 72 far 0 100 0 - 6.3-11.2 Violated in 0 structures by 0.00 A. Peak 7017 from nnoeabs.peaks (2.28, 7.06, 110.41 ppm; 3.23 A): 2 out of 6 assignments used, quality = 1.00: * HB3 GLN 72 + HE22 GLN 72 OK 97 100 100 97 1.8-3.4 3.0/7019=51, 1.8/7016=48...(12) HG2 GLN 72 + HE22 GLN 72 OK 95 96 100 99 3.5-3.5 3.5=77, 1.8/7019=70...(13) HG3 GLU 101 - HE22 GLN 72 far 15 100 15 - 4.3-6.9 HG2 GLU 101 - HE22 GLN 72 far 0 100 0 - 5.1-7.5 HB3 GLU 75 - HE22 GLN 72 far 0 100 0 - 6.6-9.1 HB2 GLU 75 - HE22 GLN 72 far 0 99 0 - 6.6-8.5 Violated in 0 structures by 0.00 A. Peak 7018 from nnoeabs.peaks (2.29, 7.06, 110.41 ppm; 3.23 A): 2 out of 7 assignments used, quality = 1.00: * HG2 GLN 72 + HE22 GLN 72 OK 99 100 100 99 3.5-3.5 3.5=77, 1.8/7019=70...(13) HB3 GLN 72 + HE22 GLN 72 OK 93 96 100 97 1.8-3.4 3.0/7019=51, 1.8/7016=48...(12) HG3 GLU 101 - HE22 GLN 72 far 15 99 15 - 4.3-6.9 HG2 GLU 101 - HE22 GLN 72 far 0 98 0 - 5.1-7.5 HB3 GLU 75 - HE22 GLN 72 far 0 88 0 - 6.6-9.1 HB2 GLU 75 - HE22 GLN 72 far 0 87 0 - 6.6-8.5 HB2 ASP 26 - HE22 GLN 72 far 0 82 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 7019 from nnoeabs.peaks (2.63, 7.06, 110.41 ppm; 3.22 A): 1 out of 2 assignments used, quality = 0.99: * HG3 GLN 72 + HE22 GLN 72 OK 99 100 100 99 2.7-2.8 3.5=77, 3.0/7016=38...(15) HB3 PHE 10 - HE22 GLN 72 far 0 84 0 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 7020 from nnoeabs.peaks (6.96, 7.06, 110.41 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 72 + HE22 GLN 72 OK 100 100 100 100 1.7-1.7 1.7=100 HZ PHE 99 - HE22 GLN 72 far 0 85 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 7021 from nnoeabs.peaks (8.38, 8.38, 120.97 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ALA 73 + H ALA 73 OK 100 100 - 100 H GLU 110 + H GLU 110 OK 51 51 - 100 Peak 7022 from nnoeabs.peaks (3.86, 8.38, 120.97 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 69 + H ALA 73 OK 100 100 100 100 4.0-4.2 9789=62, 6987/7003=61...(17) HB3 SER 107 - H GLU 110 far 0 62 0 - 5.9-11.3 HB2 SER 107 - H GLU 110 far 0 47 0 - 6.4-11.4 HA3 GLY 32 - H GLU 110 far 0 47 0 - 6.9-28.8 Violated in 20 structures by 0.36 A. Peak 7023 from nnoeabs.peaks (3.95, 8.38, 120.97 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 70 + H ALA 73 OK 100 100 100 100 3.4-3.6 2202=65, 2327/2.9=65...(14) HB THR 33 - H GLU 110 far 0 68 0 - 7.7-24.4 Violated in 0 structures by 0.00 A. Peak 7024 from nnoeabs.peaks (8.94, 8.38, 120.97 ppm; 4.20 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 71 + H ALA 73 OK 100 100 100 100 3.8-4.1 6972=100, 6990/7003=78...(14) H ALA 24 - H ALA 73 far 0 92 0 - 7.5-8.7 H ILE 11 - H ALA 73 far 0 81 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 7025 from nnoeabs.peaks (4.59, 8.38, 120.97 ppm; 5.25 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 71 + H ALA 73 OK 100 100 100 100 4.3-4.7 3.6/7003=93, 10490=90...(10) HA ILE 11 - H ALA 73 far 0 85 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 7026 from nnoeabs.peaks (7.77, 8.38, 120.97 ppm; 3.11 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 72 + H ALA 73 OK 100 100 100 100 2.5-2.6 7003=100, 9857/2.9=39...(19) HD22 ASN 71 - H ALA 73 far 0 90 0 - 7.0-7.7 H VAL 102 - H ALA 73 far 0 100 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 7027 from nnoeabs.peaks (4.18, 8.38, 120.97 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 72 + H ALA 73 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 7028 from nnoeabs.peaks (1.99, 8.38, 120.97 ppm; 3.58 A): 2 out of 6 assignments used, quality = 1.00: * HB2 GLN 72 + H ALA 73 OK 100 100 100 100 3.5-4.0 2292=83, 6997/7003=60...(18) HB VAL 69 + H ALA 73 OK 22 92 25 97 4.9-5.4 3.0/7022=52...(14) HG2 PRO 100 - H ALA 73 far 0 77 0 - 7.2-11.3 HG3 PRO 100 - H ALA 73 far 0 77 0 - 7.3-12.9 HB3 PRO 100 - H ALA 73 far 0 100 0 - 9.5-13.4 HB3 GLN 27 - H GLU 110 far 0 62 0 - 9.9-29.5 Violated in 10 structures by 0.04 A. Peak 7029 from nnoeabs.peaks (2.28, 8.38, 120.97 ppm; 3.23 A): 2 out of 7 assignments used, quality = 1.00: * HB3 GLN 72 + H ALA 73 OK 99 100 100 99 2.5-4.1 1.8/2292=54...(21) HG2 GLN 72 + H ALA 73 OK 90 96 95 99 2.8-5.0 1.8/7031=45...(20) HB2 GLU 75 - H ALA 73 far 0 99 0 - 5.4-7.3 HB3 GLU 75 - H ALA 73 far 0 100 0 - 5.6-7.3 HG3 GLU 101 - H ALA 73 far 0 100 0 - 7.8-8.8 HG2 GLU 101 - H ALA 73 far 0 100 0 - 8.7-10.3 HB2 GLN 19 - H GLU 110 far 0 61 0 - 9.3-29.9 Violated in 0 structures by 0.00 A. Peak 7030 from nnoeabs.peaks (2.29, 8.38, 120.97 ppm; 3.23 A): 2 out of 9 assignments used, quality = 1.00: HB3 GLN 72 + H ALA 73 OK 95 96 100 99 2.5-4.1 1.8/2292=54...(21) * HG2 GLN 72 + H ALA 73 OK 94 100 95 99 2.8-5.0 2303/7003=47...(20) HB2 GLU 75 - H ALA 73 far 0 87 0 - 5.4-7.3 HB3 GLU 75 - H ALA 73 far 0 88 0 - 5.6-7.3 HG3 GLU 101 - H ALA 73 far 0 99 0 - 7.8-8.8 HB3 ASP 26 - H GLU 110 far 0 42 0 - 8.1-25.2 HG2 GLU 101 - H ALA 73 far 0 98 0 - 8.7-10.3 HB2 ASP 26 - H GLU 110 far 0 49 0 - 9.0-24.8 HB2 GLN 19 - H GLU 110 far 0 42 0 - 9.3-29.9 Violated in 0 structures by 0.00 A. Peak 7031 from nnoeabs.peaks (2.63, 8.38, 120.97 ppm; 4.13 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLN 72 + H ALA 73 OK 100 100 100 100 2.0-4.0 2320=98, 7000/7003=79...(18) HE2 LYS 13 - H GLU 110 far 0 34 0 - 8.0-21.7 HB3 PHE 10 - H ALA 73 far 0 84 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 7034 from nnoeabs.peaks (3.81, 8.38, 120.97 ppm; 3.22 A): 1 out of 7 assignments used, quality = 1.00: * HA ALA 73 + H ALA 73 OK 100 100 100 100 2.8-2.8 3.0=100 HB3 SER 107 - H GLU 110 far 0 36 0 - 5.9-11.3 HA3 GLY 32 - H GLU 110 far 0 53 0 - 6.9-28.8 HB3 SER 105 - H GLU 110 far 0 68 0 - 8.1-16.6 HB2 SER 105 - H GLU 110 far 0 68 0 - 8.9-14.9 HB3 TRP 16 - H GLU 110 far 0 41 0 - 9.2-19.5 HB2 PHE 79 - H ALA 73 far 0 90 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 7035 from nnoeabs.peaks (1.52, 8.38, 120.97 ppm; 2.68 A): 2 out of 4 assignments used, quality = 0.99: * QB ALA 73 + H ALA 73 OK 99 100 100 99 2.0-2.2 2.9=77, 7045/7036=31...(27) HB3 LEU 109 + H GLU 110 OK 25 45 90 61 1.9-4.4 3.0/3002=28, 4.2=26...(7) HG LEU 109 - H GLU 110 poor 16 65 45 56 4.0-5.3 3.7/3002=22, 3021/4.2=17...(6) HG LEU 12 - H ALA 73 far 0 100 0 - 5.0-5.6 Violated in 0 structures by 0.00 A. Peak 7036 from nnoeabs.peaks (8.47, 8.38, 120.97 ppm; 3.17 A): 1 out of 3 assignments used, quality = 0.99: * H THR 74 + H ALA 73 OK 99 100 100 99 2.6-2.8 7043=73, 7045/2.9=47...(15) H ASN 78 - H ALA 73 far 0 91 0 - 7.7-8.0 H ALA 22 - H GLU 110 far 0 60 0 - 9.6-23.8 Violated in 0 structures by 0.00 A. Peak 7037 from nnoeabs.peaks (7.53, 8.38, 120.97 ppm; 5.01 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 75 + H ALA 73 OK 100 100 100 100 4.1-4.5 7049/7036=86...(10) HD21 ASN 78 - H ALA 73 far 0 75 0 - 8.5-9.2 H GLN 49 - H ALA 73 far 0 63 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 7038 from nnoeabs.peaks (8.47, 8.47, 115.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 74 + H THR 74 OK 100 100 - 100 Peak 7040 from nnoeabs.peaks (4.59, 8.47, 115.55 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 71 + H THR 74 OK 100 100 100 100 3.6-3.9 10488=99, 2254/7047=85...(10) Violated in 0 structures by 0.00 A. Peak 7042 from nnoeabs.peaks (4.18, 8.47, 115.55 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 72 + H THR 74 OK 100 100 100 100 4.1-4.5 9887=77, 3.6/7036=72...(13) Violated in 5 structures by 0.02 A. Peak 7043 from nnoeabs.peaks (8.38, 8.47, 115.55 ppm; 3.32 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 73 + H THR 74 OK 100 100 100 100 2.6-2.8 7036=100, 2.9/7045=52...(15) H ILE 77 - H THR 74 poor 20 70 40 71 4.7-5.1 7100=18, 2337/3.0=17...(11) H TRP 48 - H THR 74 far 0 71 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 7044 from nnoeabs.peaks (3.81, 8.47, 115.55 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 73 + H THR 74 OK 100 100 100 100 3.5-3.6 3.6=100 HB2 PHE 79 - H THR 74 far 0 90 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 7045 from nnoeabs.peaks (1.52, 8.47, 115.55 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 73 + H THR 74 OK 100 100 100 100 2.5-2.7 2331=99, 2.9/7036=57...(18) HG LEU 12 - H THR 74 far 0 100 0 - 7.3-7.6 Violated in 0 structures by 0.00 A. Peak 7046 from nnoeabs.peaks (3.54, 8.47, 115.55 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: * HA THR 74 + H THR 74 OK 100 100 100 100 2.8-2.8 3.0=100 HA TRP 48 - H THR 74 far 0 65 0 - 5.9-6.8 HA VAL 76 - H THR 74 far 0 85 0 - 7.0-7.2 HA ILE 67 - H THR 74 far 0 94 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 7047 from nnoeabs.peaks (4.23, 8.47, 115.55 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 74 + H THR 74 OK 100 100 100 100 2.4-2.6 2340=89, 2.1/7048=54...(16) HA VAL 102 - H THR 74 far 0 96 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 7048 from nnoeabs.peaks (0.96, 8.47, 115.55 ppm; 3.75 A): 1 out of 5 assignments used, quality = 1.00: * QG2 THR 74 + H THR 74 OK 100 100 100 100 3.7-3.8 4.0=84, 2.1/7047=79...(15) QG1 VAL 76 - H THR 74 far 5 91 5 - 3.9-6.7 HG3 LYS 52 - H THR 74 far 0 90 0 - 8.1-11.5 QG1 VAL 14 - H THR 74 far 0 97 0 - 8.2-9.3 QG1 VAL 25 - H THR 74 far 0 98 0 - 8.3-10.7 Violated in 15 structures by 0.01 A. Peak 7049 from nnoeabs.peaks (7.53, 8.47, 115.55 ppm; 3.69 A): 1 out of 4 assignments used, quality = 0.99: * H GLU 75 + H THR 74 OK 99 100 100 99 2.6-2.8 7058/7047=53, 4.6=50...(16) HD21 ASN 78 - H THR 74 far 0 75 0 - 6.1-6.9 H GLN 49 - H THR 74 far 0 63 0 - 8.9-9.5 HZ2 TRP 42 - H THR 74 far 0 87 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 7051 from nnoeabs.peaks (7.53, 7.53, 118.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLU 75 + H GLU 75 OK 100 100 - 100 H LEU 83 + H LEU 83 OK 97 97 - 100 Peak 7053 from nnoeabs.peaks (4.18, 7.53, 118.75 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 72 + H GLU 75 OK 100 100 100 100 3.3-3.5 2280=100, 10922/7063=60...(12) Violated in 0 structures by 0.00 A. Peak 7054 from nnoeabs.peaks (8.38, 7.53, 118.75 ppm; 4.74 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 73 + H GLU 75 OK 100 100 100 100 4.1-4.5 7037=84, 7036/7049=80...(10) H ILE 77 + H GLU 75 OK 67 70 100 96 3.9-4.3 4.6/7072=53...(11) H TRP 48 - H GLU 75 far 0 71 0 - 9.5-10.1 H ILE 77 - H LEU 83 far 0 66 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 7055 from nnoeabs.peaks (3.81, 7.53, 118.75 ppm; 4.97 A): 3 out of 4 assignments used, quality = 1.00: * HA ALA 73 + H GLU 75 OK 100 100 100 100 4.1-4.5 3.6/7049=80, 3.0/7037=67...(11) HA LYS 84 + H LEU 83 OK 88 98 100 90 5.2-5.4 2.9/10560=48, 10664=38...(9) HB2 PHE 79 + H LEU 83 OK 49 86 70 82 4.9-6.7 2.4/10560=36...(10) HB2 PHE 79 - H GLU 75 far 0 90 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 7056 from nnoeabs.peaks (8.47, 7.53, 118.75 ppm; 3.64 A): 3 out of 4 assignments used, quality = 1.00: * H THR 74 + H GLU 75 OK 100 100 100 100 2.6-2.8 7049=96, 7047/7058=51...(15) H ASP 82 + H LEU 83 OK 92 95 100 97 2.5-2.7 10361=78, 10363/10374=51...(9) H ASN 78 + H GLU 75 OK 65 91 100 71 4.5-4.8 2357/3.0=24, 2332/3.6=17...(11) H ASN 78 - H LEU 83 far 0 87 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 7057 from nnoeabs.peaks (3.54, 7.53, 118.75 ppm; 4.67 A): 2 out of 4 assignments used, quality = 1.00: * HA THR 74 + H GLU 75 OK 100 100 100 100 3.5-3.6 3.6=100 HA VAL 76 + H GLU 75 OK 83 85 100 97 5.2-5.3 3.0/7072=73...(7) HA VAL 76 - H LEU 83 far 0 82 0 - 8.1-9.0 HA TRP 48 - H GLU 75 far 0 65 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 7058 from nnoeabs.peaks (4.23, 7.53, 118.75 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.99: * HB THR 74 + H GLU 75 OK 99 100 100 99 2.5-2.9 2344=68, 2.1/7059=61...(14) HA VAL 102 - H GLU 75 far 0 96 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 7059 from nnoeabs.peaks (0.96, 7.53, 118.75 ppm; 3.88 A): 1 out of 6 assignments used, quality = 1.00: * QG2 THR 74 + H GLU 75 OK 100 100 100 100 3.3-3.6 4.2=82, 2.1/7058=76...(18) QG1 VAL 76 - H GLU 75 far 5 91 5 - 3.7-5.9 QG1 VAL 76 - H LEU 83 far 0 87 0 - 7.4-9.6 QG1 VAL 14 - H GLU 75 far 0 97 0 - 8.0-8.9 QG1 VAL 14 - H LEU 83 far 0 94 0 - 8.2-9.8 QG1 VAL 25 - H GLU 75 far 0 98 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 7060 from nnoeabs.peaks (4.05, 7.53, 118.75 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 75 + H GLU 75 OK 100 100 100 100 2.8-2.9 3.0=100 HA GLU 75 - H LEU 83 far 0 99 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 7061 from nnoeabs.peaks (2.27, 7.53, 118.75 ppm; 3.38 A): 2 out of 10 assignments used, quality = 1.00: * HB2 GLU 75 + H GLU 75 OK 99 100 100 99 2.3-3.6 4.0=62, 3.0/7063=48...(23) HB3 GLU 75 + H GLU 75 OK 99 100 100 99 2.7-3.6 4.0=62, 3.0/7063=48...(21) HB2 GLN 86 - H LEU 83 far 5 98 5 - 4.8-6.4 HG3 GLN 89 - H LEU 83 far 0 66 0 - 5.0-12.6 HB3 GLN 72 - H GLU 75 far 0 99 0 - 5.0-5.8 HG2 GLN 89 - H LEU 83 far 0 83 0 - 5.1-11.4 HG2 GLN 86 - H LEU 83 far 0 93 0 - 5.5-6.1 HG2 GLN 72 - H GLU 75 far 0 87 0 - 5.9-6.4 HG3 GLU 101 - H GLU 75 far 0 98 0 - 8.0-10.3 HG2 GLU 101 - H GLU 75 far 0 98 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 7062 from nnoeabs.peaks (2.27, 7.53, 118.75 ppm; 3.38 A): 2 out of 10 assignments used, quality = 1.00: HB2 GLU 75 + H GLU 75 OK 99 100 100 99 2.3-3.6 4.0=62, 3.0/7063=48...(23) * HB3 GLU 75 + H GLU 75 OK 99 100 100 99 2.7-3.6 4.0=62, 3.0/7063=48...(21) HB2 GLN 86 - H LEU 83 far 5 98 5 - 4.8-6.4 HG3 GLN 89 - H LEU 83 far 0 64 0 - 5.0-12.6 HB3 GLN 72 - H GLU 75 far 0 100 0 - 5.0-5.8 HG2 GLN 89 - H LEU 83 far 0 82 0 - 5.1-11.4 HG2 GLN 86 - H LEU 83 far 0 94 0 - 5.5-6.1 HG2 GLN 72 - H GLU 75 far 0 88 0 - 5.9-6.4 HG3 GLU 101 - H GLU 75 far 0 98 0 - 8.0-10.3 HG2 GLU 101 - H GLU 75 far 0 99 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 7063 from nnoeabs.peaks (2.37, 7.53, 118.75 ppm; 3.60 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 75 + H GLU 75 OK 100 100 100 100 1.9-3.2 2376=84, 1.8/7064=73...(16) HB2 GLN 81 - H LEU 83 far 0 92 0 - 5.2-6.5 HB2 GLU 101 - H GLU 75 far 0 93 0 - 8.2-12.7 HB2 PRO 100 - H GLU 75 far 0 100 0 - 9.6-13.7 HB2 GLN 81 - H GLU 75 far 0 95 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 7064 from nnoeabs.peaks (2.59, 7.53, 118.75 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 75 + H GLU 75 OK 100 100 100 100 2.0-3.3 2383=80, 1.8/7063=73...(16) Violated in 0 structures by 0.00 A. Peak 7065 from nnoeabs.peaks (7.94, 7.53, 118.75 ppm; 4.25 A): 2 out of 2 assignments used, quality = 1.00: * H VAL 76 + H GLU 75 OK 100 100 100 100 2.6-2.7 7072=100, 2406/11257=53...(13) HD22 ASN 85 + H LEU 83 OK 25 70 55 66 4.9-6.1 10389/3.6=59...(3) Violated in 0 structures by 0.00 A. Peak 7067 from nnoeabs.peaks (7.94, 7.94, 119.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 76 + H VAL 76 OK 100 100 - 100 Peak 7068 from nnoeabs.peaks (4.18, 7.94, 119.98 ppm; 5.26 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 72 + H VAL 76 OK 100 100 100 100 3.8-4.5 2280/7072=71...(11) Violated in 0 structures by 0.00 A. Peak 7069 from nnoeabs.peaks (3.81, 7.94, 119.98 ppm; 4.50 A): 2 out of 3 assignments used, quality = 1.00: * HA ALA 73 + H VAL 76 OK 100 100 100 100 3.4-3.8 2325=86, 2399/2400=70...(14) HB2 PHE 79 + H VAL 76 OK 87 90 100 97 5.1-6.0 2501/3.0=59, ~2398=54...(7) HA LYS 98 - H VAL 76 far 0 100 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 7072 from nnoeabs.peaks (7.53, 7.94, 119.98 ppm; 4.20 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 75 + H VAL 76 OK 100 100 100 100 2.6-2.7 7065=77, 11257/2406=52...(13) HD21 ASN 78 - H VAL 76 far 0 75 0 - 5.9-6.5 HZ2 TRP 42 - H VAL 76 far 0 87 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 7074 from nnoeabs.peaks (2.27, 7.94, 119.98 ppm; 3.95 A): 2 out of 6 assignments used, quality = 1.00: * HB2 GLU 75 + H VAL 76 OK 99 100 100 99 2.2-3.7 4.6=62, 3.0/2389=46...(18) HB3 GLU 75 + H VAL 76 OK 98 100 100 98 2.3-3.8 4.6=62, 3.0/2389=46...(16) HB3 GLN 72 - H VAL 76 far 10 99 10 - 4.2-6.0 HG2 GLN 72 - H VAL 76 far 0 87 0 - 5.6-6.4 HG3 GLU 101 - H VAL 76 far 0 98 0 - 7.5-9.6 HG2 GLU 101 - H VAL 76 far 0 98 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 7075 from nnoeabs.peaks (2.27, 7.94, 119.98 ppm; 3.95 A): 2 out of 6 assignments used, quality = 1.00: HB2 GLU 75 + H VAL 76 OK 99 100 100 99 2.2-3.7 4.6=62, 3.0/2389=46...(18) * HB3 GLU 75 + H VAL 76 OK 98 100 100 98 2.3-3.8 4.6=62, 3.0/2389=46...(16) HB3 GLN 72 - H VAL 76 far 10 100 10 - 4.2-6.0 HG2 GLN 72 - H VAL 76 far 0 88 0 - 5.6-6.4 HG3 GLU 101 - H VAL 76 far 0 98 0 - 7.5-9.6 HG2 GLU 101 - H VAL 76 far 0 99 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 7078 from nnoeabs.peaks (3.52, 7.94, 119.98 ppm; 4.03 A): 2 out of 2 assignments used, quality = 1.00: * HA VAL 76 + H VAL 76 OK 100 100 100 100 2.8-2.8 3.0=100 HA THR 74 + H VAL 76 OK 77 85 100 90 4.6-5.0 3.6/7072=50, 2390=42...(8) Violated in 0 structures by 0.00 A. Peak 7079 from nnoeabs.peaks (1.85, 7.94, 119.98 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 76 + H VAL 76 OK 100 100 100 100 2.3-3.6 2400=100, 2.1/2406=76...(14) HB3 LEU 12 - H VAL 76 far 0 95 0 - 7.1-7.7 Violated in 0 structures by 0.00 A. Peak 7080 from nnoeabs.peaks (0.29, 7.94, 119.98 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 76 + H VAL 76 OK 100 100 100 100 2.1-2.5 2406=100, 2.1/2400=66...(17) QG1 VAL 21 - H VAL 76 far 0 96 0 - 7.1-7.8 Violated in 0 structures by 0.00 A. Peak 7081 from nnoeabs.peaks (0.94, 7.94, 119.98 ppm; 4.12 A): 2 out of 4 assignments used, quality = 1.00: * QG1 VAL 76 + H VAL 76 OK 100 100 100 100 2.2-3.8 3.9=100 QG2 THR 74 + H VAL 76 OK 88 91 100 97 5.1-5.4 9938/3.6=56, 4.2/7072=46...(9) QG1 VAL 14 - H VAL 76 far 0 100 0 - 6.0-6.9 QG1 VAL 25 - H VAL 76 far 0 70 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 7082 from nnoeabs.peaks (8.35, 7.94, 119.98 ppm; 4.03 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 77 + H VAL 76 OK 100 100 100 100 2.7-3.0 7089=100, 7091/2400=58...(10) H ALA 73 + H VAL 76 OK 62 70 100 89 4.8-5.0 3.0/2325=48, 3.6/7068=36...(8) H VAL 103 - H VAL 76 far 0 82 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 7084 from nnoeabs.peaks (8.35, 8.35, 120.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 77 + H ILE 77 OK 100 100 - 100 Peak 7086 from nnoeabs.peaks (3.54, 8.35, 120.11 ppm; 4.26 A): 2 out of 4 assignments used, quality = 1.00: * HA THR 74 + H ILE 77 OK 100 100 100 100 3.8-4.2 2338/7095=66...(15) HA VAL 76 + H ILE 77 OK 85 85 100 100 3.5-3.6 3.6=100 HA TRP 48 - H ILE 77 far 0 65 0 - 7.3-8.5 HA PRO 43 - H ILE 77 far 0 77 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 7089 from nnoeabs.peaks (7.94, 8.35, 120.11 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.97: * H VAL 76 + H ILE 77 OK 97 100 100 97 2.7-3.0 4.6=61, 2400/7091=56...(10) Violated in 0 structures by 0.00 A. Peak 7090 from nnoeabs.peaks (3.52, 8.35, 120.11 ppm; 4.21 A): 2 out of 3 assignments used, quality = 1.00: * HA VAL 76 + H ILE 77 OK 100 100 100 100 3.5-3.6 3.6=100 HA THR 74 + H ILE 77 OK 85 85 100 99 3.8-4.2 2338/7095=55...(15) HA PRO 43 - H ILE 77 far 0 100 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 7091 from nnoeabs.peaks (1.85, 8.35, 120.11 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.98: * HB VAL 76 + H ILE 77 OK 98 100 100 98 2.3-3.8 2405=74, 2.1/2417=51...(13) HB3 LEU 12 - H ILE 77 far 0 95 0 - 8.1-9.0 Violated in 1 structures by 0.01 A. Peak 7092 from nnoeabs.peaks (0.29, 8.35, 120.11 ppm; 3.94 A): 2 out of 2 assignments used, quality = 1.00: * QG2 VAL 76 + H ILE 77 OK 100 100 100 100 3.7-4.0 4.2=80, 2.1/7091=76...(17) QG1 VAL 21 + H ILE 77 OK 67 96 70 99 4.8-5.7 8511/3.0=63...(12) Violated in 0 structures by 0.00 A. Peak 7093 from nnoeabs.peaks (0.94, 8.35, 120.11 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: * QG1 VAL 76 + H ILE 77 OK 100 100 100 100 2.1-3.6 4.2=91, 2.1/7091=81...(15) QG2 THR 74 + H ILE 77 OK 82 91 100 90 4.8-5.4 3.2/2337=35, 2417=27...(11) QG1 VAL 14 - H ILE 77 poor 20 100 25 78 5.4-6.4 2.1/7097=35, 9983/3.0=25...(7) Violated in 0 structures by 0.00 A. Peak 7094 from nnoeabs.peaks (3.40, 8.35, 120.11 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 77 + H ILE 77 OK 100 100 100 100 2.7-2.9 3.0=100 HB3 TRP 48 - H ILE 77 far 0 100 0 - 6.1-9.0 Violated in 0 structures by 0.00 A. Peak 7095 from nnoeabs.peaks (1.46, 8.35, 120.11 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 77 + H ILE 77 OK 100 100 100 100 2.3-2.5 2430=81, 2.1/2438=58...(15) QB ALA 47 - H ILE 77 far 0 70 0 - 6.4-7.4 HB3 LEU 51 - H ILE 77 far 0 88 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 7096 from nnoeabs.peaks (-0.33, 8.35, 120.11 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 77 + H ILE 77 OK 100 100 100 100 3.7-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 7097 from nnoeabs.peaks (0.50, 8.35, 120.11 ppm; 4.00 A): 2 out of 4 assignments used, quality = 1.00: * HG12 ILE 77 + H ILE 77 OK 100 100 100 100 2.2-3.9 2446=88, 1.8/7098=81...(16) QG2 VAL 14 + H ILE 77 OK 92 100 100 92 4.2-5.0 9955/4.2=40, 356/4.2=28...(12) QD2 LEU 51 - H ILE 77 far 0 88 0 - 6.7-7.7 HG3 LYS 98 - H ILE 77 far 0 85 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 7098 from nnoeabs.peaks (1.57, 8.35, 120.11 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 77 + H ILE 77 OK 100 100 100 100 2.1-3.8 2454=79, 2.1/2462=75...(16) HB2 LEU 70 - H ILE 77 far 0 71 0 - 9.2-9.8 Violated in 1 structures by 0.00 A. Peak 7099 from nnoeabs.peaks (0.58, 8.35, 120.11 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 77 + H ILE 77 OK 100 100 100 100 3.5-3.7 2462=100, 2.1/7098=68...(17) QD1 LEU 83 - H ILE 77 far 0 96 0 - 7.7-8.7 QD2 LEU 83 - H ILE 77 far 0 88 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 7100 from nnoeabs.peaks (8.45, 8.35, 120.11 ppm; 3.83 A): 2 out of 5 assignments used, quality = 0.99: * H ASN 78 + H ILE 77 OK 96 100 100 96 2.5-2.8 7107=62, 3.9/2438=45...(13) H THR 74 + H ILE 77 OK 73 91 100 81 4.7-5.1 3.0/2337=32...(11) H TRP 48 - H ILE 77 far 0 59 0 - 7.5-8.6 H ALA 22 - H ILE 77 far 0 100 0 - 8.1-9.7 H ASP 82 - H ILE 77 far 0 99 0 - 8.2-9.2 Violated in 0 structures by 0.00 A. Peak 7102 from nnoeabs.peaks (8.45, 8.45, 116.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ASN 78 + H ASN 78 OK 100 100 - 100 H LEU 55 + H LEU 55 OK 97 97 - 100 Peak 7104 from nnoeabs.peaks (4.05, 8.45, 116.32 ppm; 3.94 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 75 + H ASN 78 OK 98 100 100 98 3.3-3.6 2357=52, 2359/4.1=46...(13) HA GLU 54 + H LEU 55 OK 95 95 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 7106 from nnoeabs.peaks (3.52, 8.45, 116.32 ppm; 4.86 A): 3 out of 3 assignments used, quality = 1.00: * HA VAL 76 + H ASN 78 OK 95 100 100 95 4.0-4.3 7135/7119=65...(11) HA THR 74 + H ASN 78 OK 83 85 100 97 4.0-4.5 9907/3.9=57, 2338/4.5=56...(11) HA GLU 56 + H LEU 55 OK 82 82 100 100 4.9-5.1 3.0/6715=92, 3.6/6731=69...(9) Violated in 0 structures by 0.00 A. Peak 7107 from nnoeabs.peaks (8.35, 8.45, 116.32 ppm; 3.48 A): 2 out of 3 assignments used, quality = 0.96: * H ILE 77 + H ASN 78 OK 90 100 100 90 2.5-2.8 7100=42, 2438/3.9=37...(13) H ASP 53 + H LEU 55 OK 55 59 100 93 4.0-4.4 6674=61, 3.0/6695=38...(9) H ALA 73 - H ASN 78 far 0 70 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 7109 from nnoeabs.peaks (1.46, 8.45, 116.32 ppm; 4.23 A): 3 out of 8 assignments used, quality = 1.00: * HB ILE 77 + H ASN 78 OK 99 100 100 99 2.8-3.0 4.5=83, 7095/4.7=49...(9) QB ALA 57 + H LEU 55 OK 89 89 100 100 4.1-4.6 9533=86, 1744/3.6=67...(15) HG3 LYS 58 + H LEU 55 OK 22 98 25 91 4.9-8.0 9564/3.0=55, ~9563=38...(11) HB3 LEU 51 - H LEU 55 poor 11 85 25 53 4.9-6.9 3.1/9505=34, 3.0/6692=15...(4) HG LEU 70 - H LEU 55 far 0 67 0 - 6.2-7.7 HB2 LEU 36 - H LEU 55 far 0 99 0 - 6.9-9.3 QB ALA 47 - H ASN 78 far 0 70 0 - 7.6-8.9 QB ALA 47 - H LEU 55 far 0 67 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 7110 from nnoeabs.peaks (-0.33, 8.45, 116.32 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 77 + H ASN 78 OK 100 100 100 100 3.4-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 7112 from nnoeabs.peaks (1.57, 8.45, 116.32 ppm; 3.56 A): 3 out of 9 assignments used, quality = 0.96: HB2 LEU 55 + H LEU 55 OK 72 72 100 100 2.5-3.7 4.0=71, 3.0/6705=59...(17) * HG13 ILE 77 + H ASN 78 OK 65 100 75 87 4.4-5.2 2423/3.6=43, 7098/4.7=32...(9) HB2 ARG 66 + H LEU 55 OK 63 93 80 84 4.5-5.5 2036/6705=18...(19) HG LEU 36 - H LEU 55 far 0 98 0 - 5.3-6.6 HB3 LYS 58 - H LEU 55 far 0 89 0 - 6.0-7.8 HB2 LEU 70 - H LEU 55 far 0 69 0 - 8.4-9.3 HG13 ILE 67 - H LEU 55 far 0 82 0 - 9.0-10.6 QB ALA 62 - H LEU 55 far 0 99 0 - 9.4-10.0 HB3 LEU 83 - H ASN 78 far 0 96 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 7114 from nnoeabs.peaks (4.38, 8.45, 116.32 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 78 + H ASN 78 OK 100 100 100 100 2.9-2.9 2.9=100 HA ASP 82 - H ASN 78 far 0 65 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 7115 from nnoeabs.peaks (2.84, 8.45, 116.32 ppm; 4.41 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ASN 78 + H ASN 78 OK 100 100 100 100 2.1-2.4 4.1=100 HE2 LYS 58 + H LEU 55 OK 37 89 45 93 4.3-7.2 9557/9176=45...(13) HB2 PHE 10 - H LEU 55 far 0 82 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 7116 from nnoeabs.peaks (2.90, 8.45, 116.32 ppm; 4.41 A): 3 out of 4 assignments used, quality = 1.00: * HB3 ASN 78 + H ASN 78 OK 100 100 100 100 3.4-3.6 4.1=100 HD3 ARG 66 + H LEU 55 OK 94 99 100 95 4.4-5.7 9718/6706=30...(18) HE2 LYS 58 + H LEU 55 OK 22 57 45 87 4.3-7.2 ~9565=32, 9557/9176=29...(13) HB3 ASP 82 - H ASN 78 far 0 63 0 - 6.8-8.9 Violated in 0 structures by 0.00 A. Peak 7119 from nnoeabs.peaks (8.16, 8.45, 116.32 ppm; 4.32 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 79 + H ASN 78 OK 100 100 100 100 2.4-2.5 4.6=82, 7141/4.1=56...(12) H LEU 70 - H LEU 55 far 0 95 0 - 8.4-9.0 HE3 TRP 42 - H ASN 78 far 0 100 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 7121 from nnoeabs.peaks (7.57, 7.57, 111.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 78 + HD21 ASN 78 OK 100 100 - 100 Peak 7122 from nnoeabs.peaks (8.45, 7.57, 111.17 ppm; 4.85 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 78 + HD21 ASN 78 OK 100 100 100 100 3.8-4.3 2.9/2474=74, 2478/3.5=73...(10) H THR 74 - HD21 ASN 78 far 14 91 15 - 6.1-6.9 H ASP 82 - HD21 ASN 78 far 0 99 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 7124 from nnoeabs.peaks (2.84, 7.57, 111.17 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 78 + HD21 ASN 78 OK 100 100 100 100 2.2-2.4 3.5=100 Violated in 0 structures by 0.00 A. Peak 7125 from nnoeabs.peaks (2.90, 7.57, 111.17 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 78 + HD21 ASN 78 OK 100 100 100 100 2.7-3.0 3.5=100 HB3 ASP 82 - HD21 ASN 78 far 0 63 0 - 7.7-10.4 Violated in 0 structures by 0.00 A. Peak 7126 from nnoeabs.peaks (6.75, 7.57, 111.17 ppm; 2.49 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 78 + HD21 ASN 78 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 7127 from nnoeabs.peaks (6.75, 6.75, 111.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 78 + HD22 ASN 78 OK 100 100 - 100 Peak 7128 from nnoeabs.peaks (8.45, 6.75, 111.17 ppm; 5.07 A): 2 out of 4 assignments used, quality = 1.00: * H ASN 78 + HD22 ASN 78 OK 100 100 100 100 4.4-5.0 7122/1.7=86, 2478/3.5=78...(8) H THR 74 + HD22 ASN 78 OK 30 91 35 95 6.3-7.4 4.0/8473=84...(6) H ASP 82 - HD22 ASN 78 far 0 99 0 - 8.7-10.0 H TRP 48 - HD22 ASN 78 far 0 59 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 7130 from nnoeabs.peaks (2.84, 6.75, 111.17 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 78 + HD22 ASN 78 OK 100 100 100 100 3.5-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 7131 from nnoeabs.peaks (2.90, 6.75, 111.17 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 78 + HD22 ASN 78 OK 100 100 100 100 3.7-3.8 3.5=100 HB3 ASP 82 - HD22 ASN 78 far 0 63 0 - 8.4-11.2 Violated in 20 structures by 0.05 A. Peak 7132 from nnoeabs.peaks (7.57, 6.75, 111.17 ppm; 2.49 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 78 + HD22 ASN 78 OK 100 100 100 100 1.7-1.7 1.7=100 H GLU 75 - HD22 ASN 78 far 0 75 0 - 5.3-6.4 Violated in 0 structures by 0.00 A. Peak 7133 from nnoeabs.peaks (8.16, 8.16, 121.94 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H PHE 79 + H PHE 79 OK 100 100 - 100 H VAL 6 + H VAL 6 OK 54 54 - 100 H LEU 109 + H LEU 109 OK 40 40 - 100 Peak 7134 from nnoeabs.peaks (4.05, 8.16, 121.94 ppm; 6.00 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 75 + H PHE 79 OK 100 100 100 100 3.7-4.4 10497=100, 2359/7141=92...(6) HB THR 8 + H VAL 6 OK 27 41 95 69 3.6-7.8 8688/4.0=34, 8688/4.0=32...(4) Violated in 0 structures by 0.00 A. Peak 7135 from nnoeabs.peaks (3.52, 8.16, 121.94 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 76 + H PHE 79 OK 100 100 100 100 3.2-3.5 2396=87, 2398/7146=57...(10) HA THR 74 - H PHE 79 far 0 85 0 - 6.3-6.8 HB2 SER 38 - H LEU 109 far 0 41 0 - 9.3-22.7 Violated in 0 structures by 0.00 A. Peak 7136 from nnoeabs.peaks (8.35, 8.16, 121.94 ppm; 4.15 A): 2 out of 3 assignments used, quality = 0.97: * H ILE 77 + H PHE 79 OK 91 100 100 91 3.9-4.4 3.6/7135=58, 4.7/7119=40...(6) H GLU 110 + H LEU 109 OK 63 64 100 99 2.6-4.6 7357/3.0=77, 4.7=71...(8) H ALA 73 - H PHE 79 far 0 70 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 7137 from nnoeabs.peaks (3.40, 8.16, 121.94 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 77 + H PHE 79 OK 100 100 100 100 4.1-4.8 7153/7150=96...(5) HB3 TRP 48 - H PHE 79 far 0 100 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 7138 from nnoeabs.peaks (8.45, 8.16, 121.94 ppm; 3.64 A): 3 out of 4 assignments used, quality = 0.99: * H ASN 78 + H PHE 79 OK 96 100 100 96 2.4-2.5 7119=60, 4.1/7141=40...(11) H ASP 82 + H PHE 79 OK 54 99 70 78 4.8-5.7 10634/3.0=28...(7) H HIS 7 + H VAL 6 OK 42 51 100 83 1.8-4.4 4.5=53, 4.5/52=35...(5) H THR 74 - H PHE 79 far 0 91 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 7139 from nnoeabs.peaks (4.38, 8.16, 121.94 ppm; 5.37 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 78 + H PHE 79 OK 100 100 100 100 3.5-3.6 3.6=100 HA ASP 82 - H PHE 79 far 0 65 0 - 7.2-8.4 Violated in 0 structures by 0.00 A. Peak 7140 from nnoeabs.peaks (2.84, 8.16, 121.94 ppm; 3.80 A): 2 out of 3 assignments used, quality = 0.99: * HB2 ASN 78 + H PHE 79 OK 98 100 100 98 2.6-3.1 1.8/7141=75, 2484=56...(6) HB3 ASN 108 + H LEU 109 OK 49 59 100 83 2.1-4.7 4.2=72, 10735/4.7=31 HE2 LYS 88 - H PHE 79 far 0 65 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 7141 from nnoeabs.peaks (2.90, 8.16, 121.94 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.96: * HB3 ASN 78 + H PHE 79 OK 96 100 100 96 3.1-3.8 2492=62, 1.8/2484=52...(7) HB3 ASP 82 - H PHE 79 poor 13 63 20 - 5.0-6.8 HE2 LYS 88 - H PHE 79 far 0 88 0 - 9.9-13.2 Violated in 3 structures by 0.01 A. Peak 7144 from nnoeabs.peaks (4.74, 8.16, 121.94 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 79 + H PHE 79 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 7145 from nnoeabs.peaks (3.79, 8.16, 121.94 ppm; 3.21 A): 1 out of 7 assignments used, quality = 0.98: * HB2 PHE 79 + H PHE 79 OK 98 100 100 98 2.3-3.1 1.8/7146=66, 2502=55...(12) HA TRP 80 - H PHE 79 far 0 94 0 - 5.1-5.4 HB2 SER 105 - H LEU 109 far 0 53 0 - 7.3-12.2 HA ALA 73 - H PHE 79 far 0 90 0 - 7.3-7.7 HD3 PRO 35 - H LEU 109 far 0 33 0 - 7.3-19.7 HB3 SER 105 - H LEU 109 far 0 52 0 - 7.8-13.5 HB3 TRP 16 - H LEU 109 far 0 63 0 - 9.1-18.1 Violated in 0 structures by 0.00 A. Peak 7146 from nnoeabs.peaks (3.67, 8.16, 121.94 ppm; 3.35 A): 1 out of 6 assignments used, quality = 0.99: * HB3 PHE 79 + H PHE 79 OK 99 100 100 99 2.1-2.8 1.8/7145=75, 2511=58...(7) HD2 PRO 35 - H LEU 109 far 0 45 0 - 6.7-21.1 HB3 SER 38 - H LEU 109 far 0 39 0 - 7.9-21.5 HB2 SER 9 - H VAL 6 far 0 52 0 - 8.6-11.6 HA LEU 83 - H PHE 79 far 0 92 0 - 8.8-9.8 HB3 SER 9 - H VAL 6 far 0 54 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 7147 from nnoeabs.peaks (7.68, 8.16, 121.94 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: * QD PHE 79 + H PHE 79 OK 100 100 100 100 4.0-4.2 2.4/7145=81, 2.4/7146=78...(9) H TYR 39 - H LEU 109 far 0 46 0 - 7.8-19.5 H LYS 84 - H PHE 79 far 0 85 0 - 8.0-8.7 HE3 TRP 16 - H PHE 79 far 0 100 0 - 8.8-10.3 Violated in 20 structures by 0.14 A. Peak 7150 from nnoeabs.peaks (8.88, 8.16, 121.94 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * H TRP 80 + H PHE 79 OK 100 100 100 100 2.5-2.8 7156=93, 7159/7146=42...(12) H SER 105 - H LEU 109 far 0 57 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 7151 from nnoeabs.peaks (8.88, 8.88, 119.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TRP 80 + H TRP 80 OK 100 100 - 100 Peak 7152 from nnoeabs.peaks (3.52, 8.88, 119.68 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.96: * HA VAL 76 + H TRP 80 OK 96 100 100 96 3.8-4.3 7135/7150=47...(12) HA THR 74 - H TRP 80 far 0 85 0 - 8.0-8.6 Violated in 20 structures by 0.44 A. Peak 7153 from nnoeabs.peaks (3.40, 8.88, 119.68 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.95: * HA ILE 77 + H TRP 80 OK 95 100 100 95 3.6-4.0 2426=51, 2428/7165=49...(10) Violated in 14 structures by 0.08 A. Peak 7154 from nnoeabs.peaks (8.45, 8.88, 119.68 ppm; 4.70 A): 2 out of 4 assignments used, quality = 1.00: H ASP 82 + H TRP 80 OK 97 99 100 98 4.0-4.4 10616=57, 10358/10356=57...(9) * H ASN 78 + H TRP 80 OK 96 100 100 96 3.9-4.4 3.6/7153=72...(10) H ALA 22 - H TRP 80 far 0 100 0 - 8.4-10.1 H THR 74 - H TRP 80 far 0 91 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 7156 from nnoeabs.peaks (8.16, 8.88, 119.68 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 79 + H TRP 80 OK 100 100 100 100 2.5-2.8 7150=100, 7146/7159=44...(12) Violated in 0 structures by 0.00 A. Peak 7157 from nnoeabs.peaks (4.74, 8.88, 119.68 ppm; 5.39 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 79 + H TRP 80 OK 100 100 100 100 3.5-3.6 3.6=100 HA TRP 16 - H TRP 80 far 0 77 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 7158 from nnoeabs.peaks (3.79, 8.88, 119.68 ppm; 3.28 A): 2 out of 5 assignments used, quality = 1.00: * HB2 PHE 79 + H TRP 80 OK 98 100 100 98 2.2-4.1 1.8/7159=55...(20) HA TRP 80 + H TRP 80 OK 94 94 100 100 2.8-2.8 2.9=100 HA ALA 73 - H TRP 80 far 0 90 0 - 7.8-8.5 HA LYS 84 - H TRP 80 far 0 96 0 - 8.4-9.2 HB3 TRP 16 - H TRP 80 far 0 99 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 7159 from nnoeabs.peaks (3.67, 8.88, 119.68 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 79 + H TRP 80 OK 100 100 100 100 2.4-3.8 7146/7150=60, 2518=59...(15) HA LEU 83 - H TRP 80 far 0 92 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 7160 from nnoeabs.peaks (7.68, 8.88, 119.68 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 79 + H TRP 80 OK 100 100 100 100 2.8-4.3 4.5=79, 2.4/7159=75...(21) H LYS 84 - H TRP 80 far 0 85 0 - 6.3-7.0 HE3 TRP 16 - H TRP 80 far 0 100 0 - 6.5-7.9 Violated in 5 structures by 0.01 A. Peak 7163 from nnoeabs.peaks (3.77, 8.88, 119.68 ppm; 3.43 A): 2 out of 4 assignments used, quality = 1.00: * HA TRP 80 + H TRP 80 OK 100 100 100 100 2.8-2.8 2.9=100 HB2 PHE 79 + H TRP 80 OK 93 94 100 99 2.2-4.1 1.8/7159=60, 2.4/7160=45...(20) HA LYS 84 - H TRP 80 far 0 70 0 - 8.4-9.2 HB3 TRP 16 - H TRP 80 far 0 100 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 7164 from nnoeabs.peaks (3.24, 8.88, 119.68 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 80 + H TRP 80 OK 100 100 100 100 2.1-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 7165 from nnoeabs.peaks (3.47, 8.88, 119.68 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.98: * HB3 TRP 80 + H TRP 80 OK 98 100 100 98 2.1-3.4 3.6=88, 2428/7153=38...(12) HA ALA 95 - H TRP 80 far 0 100 0 - 8.2-17.6 Violated in 0 structures by 0.00 A. Peak 7167 from nnoeabs.peaks (7.30, 8.88, 119.68 ppm; 4.52 A): 2 out of 7 assignments used, quality = 0.98: * HE3 TRP 80 + H TRP 80 OK 95 100 100 95 3.9-5.4 4.2/7165=63, 5.9=44...(9) QE PHE 79 + H TRP 80 OK 64 100 65 99 4.5-6.4 2.2/7160=80, 4.4/7159=55...(15) QD PHE 99 - H TRP 80 far 0 100 0 - 6.1-7.2 QE PHE 104 - H TRP 80 far 0 99 0 - 6.5-9.0 HE22 GLN 81 - H TRP 80 far 0 71 0 - 6.7-9.3 HE22 GLN 86 - H TRP 80 far 0 81 0 - 6.8-8.0 HH2 TRP 42 - H TRP 80 far 0 87 0 - 8.9-10.9 Violated in 7 structures by 0.07 A. Peak 7171 from nnoeabs.peaks (8.27, 8.27, 119.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 93 + H ALA 93 OK 100 100 - 100 Peak 7172 from nnoeabs.peaks (4.01, 8.27, 119.85 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 93 + H ALA 93 OK 100 100 100 100 2.8-2.9 3.0=100 HA2 GLY 106 - H ALA 93 far 0 100 0 - 6.8-12.2 Violated in 0 structures by 0.00 A. Peak 7173 from nnoeabs.peaks (1.31, 8.27, 119.85 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 93 + H ALA 93 OK 100 100 100 100 2.1-2.2 2.9=100 HB3 LYS 98 - H ALA 93 far 0 100 0 - 6.7-10.1 HG3 LYS 88 - H ALA 93 far 0 99 0 - 7.1-16.2 Violated in 0 structures by 0.00 A. Peak 7174 from nnoeabs.peaks (7.65, 8.27, 119.85 ppm; 4.34 A): 1 out of 4 assignments used, quality = 1.00: * H GLU 94 + H ALA 93 OK 100 100 100 100 2.5-2.9 7177=100, 7179/2.9=85...(7) HE22 GLN 96 - H ALA 93 far 10 100 10 - 4.4-8.7 HE3 TRP 16 - H ALA 93 far 0 70 0 - 7.6-13.6 HD21 ASN 108 - H ALA 93 far 0 100 0 - 8.9-18.9 Violated in 0 structures by 0.00 A. Peak 7176 from nnoeabs.peaks (7.65, 7.65, 119.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 94 + H GLU 94 OK 100 100 - 100 Peak 7177 from nnoeabs.peaks (8.27, 7.65, 119.59 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.98: * H ALA 93 + H GLU 94 OK 98 100 100 98 2.5-2.9 7174=78, 2.9/7179=76...(7) Violated in 0 structures by 0.00 A. Peak 7178 from nnoeabs.peaks (4.01, 7.65, 119.59 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 93 + H GLU 94 OK 100 100 100 100 3.4-3.6 3.6=100 HA2 GLY 106 - H GLU 94 far 0 100 0 - 7.0-13.5 Violated in 0 structures by 0.00 A. Peak 7179 from nnoeabs.peaks (1.31, 7.65, 119.59 ppm; 3.09 A): 1 out of 4 assignments used, quality = 0.98: * QB ALA 93 + H GLU 94 OK 98 100 100 98 2.2-2.9 2587=81, 10095/3.0=39...(9) HB3 LYS 98 - H GLU 94 far 0 100 0 - 6.2-8.8 HG3 LYS 88 - H GLU 94 far 0 99 0 - 7.3-14.3 HG LEU 83 - H GLU 94 far 0 59 0 - 10.0-14.2 Violated in 0 structures by 0.00 A. Peak 7180 from nnoeabs.peaks (3.87, 7.65, 119.59 ppm; 3.34 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 94 + H GLU 94 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 7181 from nnoeabs.peaks (1.98, 7.65, 119.59 ppm; 3.28 A): 1 out of 5 assignments used, quality = 0.98: * HB2 GLU 94 + H GLU 94 OK 98 100 100 98 2.4-3.6 3.9=61, 3.0/7184=50...(11) HB ILE 90 - H GLU 94 poor 14 100 30 46 3.4-9.0 3.2/10108=28...(5) HG13 ILE 90 - H GLU 94 poor 9 84 25 43 4.1-10.7 2.1/10108=33...(4) HB3 GLN 89 - H GLU 94 far 0 84 0 - 5.9-12.9 HB3 PRO 100 - H GLU 94 far 0 96 0 - 8.6-15.1 Violated in 14 structures by 0.21 A. Peak 7182 from nnoeabs.peaks (2.15, 7.65, 119.59 ppm; 2.92 A): 2 out of 4 assignments used, quality = 1.00: HG2 GLU 94 + H GLU 94 OK 99 100 100 99 1.9-2.8 2609=57, 1.8/7184=54...(13) * HB3 GLU 94 + H GLU 94 OK 98 100 100 98 2.3-3.6 1632=46, 1.8/7181=46...(14) HG12 ILE 90 - H GLU 94 far 10 96 10 - 4.0-9.9 HB VAL 102 - H GLU 94 far 0 59 0 - 8.1-12.6 Violated in 0 structures by 0.00 A. Peak 7183 from nnoeabs.peaks (2.15, 7.65, 119.59 ppm; 2.92 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLU 94 + H GLU 94 OK 99 100 100 99 1.9-2.8 2609=57, 1.8/7184=54...(13) HB3 GLU 94 + H GLU 94 OK 97 100 100 98 2.3-3.6 1632=46, 1.8/7181=46...(14) HG12 ILE 90 - H GLU 94 far 10 99 10 - 4.0-9.9 Violated in 0 structures by 0.00 A. Peak 7184 from nnoeabs.peaks (2.25, 7.65, 119.59 ppm; 3.36 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLU 94 + H GLU 94 OK 100 100 100 100 2.9-3.4 2616=80, 1.8/2609=67...(11) HG2 GLN 96 - H GLU 94 far 0 98 0 - 5.5-7.1 HG3 GLN 89 - H GLU 94 far 0 95 0 - 6.1-14.3 HG2 GLN 89 - H GLU 94 far 0 100 0 - 7.7-13.8 HB2 GLN 86 - H GLU 94 far 0 98 0 - 9.6-17.3 Violated in 2 structures by 0.01 A. Peak 7185 from nnoeabs.peaks (7.54, 7.65, 119.59 ppm; 3.32 A): 1 out of 1 assignment used, quality = 0.99: * H ALA 95 + H GLU 94 OK 99 100 100 99 2.4-3.0 7190=88, 2615/2609=32...(9) Violated in 0 structures by 0.00 A. Peak 7186 from nnoeabs.peaks (7.97, 7.65, 119.59 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.99: * H GLN 96 + H GLU 94 OK 99 100 100 99 3.8-4.3 7203/7185=78...(5) Violated in 0 structures by 0.00 A. Peak 7187 from nnoeabs.peaks (7.54, 7.54, 124.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 95 + H ALA 95 OK 100 100 - 100 Peak 7190 from nnoeabs.peaks (7.65, 7.54, 124.41 ppm; 3.46 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 94 + H ALA 95 OK 100 100 100 100 2.4-3.0 7185=100, 2609/2615=35...(9) HE22 GLN 96 - H ALA 95 far 0 100 0 - 5.3-7.9 HE3 TRP 16 - H ALA 95 far 0 70 0 - 5.8-12.3 Violated in 0 structures by 0.00 A. Peak 7191 from nnoeabs.peaks (3.87, 7.54, 124.41 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 94 + H ALA 95 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 7192 from nnoeabs.peaks (1.98, 7.54, 124.41 ppm; 4.39 A): 3 out of 5 assignments used, quality = 1.00: * HB2 GLU 94 + H ALA 95 OK 100 100 100 100 2.3-4.0 4.2=100 HG13 ILE 90 + H ALA 95 OK 54 84 65 98 2.4-10.3 2.1/11184=60, ~8522=45...(11) HB ILE 90 + H ALA 95 OK 48 100 50 96 2.6-9.8 3.2/11184=51, ~8522=32...(12) HB3 GLN 89 - H ALA 95 far 4 84 5 - 5.6-13.4 HB3 PRO 100 - H ALA 95 far 0 96 0 - 8.9-12.9 Violated in 0 structures by 0.00 A. Peak 7193 from nnoeabs.peaks (2.15, 7.54, 124.41 ppm; 4.04 A): 3 out of 4 assignments used, quality = 1.00: * HB3 GLU 94 + H ALA 95 OK 100 100 100 100 2.2-4.0 4.2=88, 3.9/7185=58...(11) HG2 GLU 94 + H ALA 95 OK 100 100 100 100 3.9-4.5 2615=79, 2610/3.6=66...(11) HG12 ILE 90 + H ALA 95 OK 42 96 45 96 2.9-9.8 2.1/11184=50, ~8522=38...(10) HB VAL 102 - H ALA 95 far 0 59 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 7194 from nnoeabs.peaks (2.15, 7.54, 124.41 ppm; 4.04 A): 3 out of 3 assignments used, quality = 1.00: * HG2 GLU 94 + H ALA 95 OK 100 100 100 100 3.9-4.5 2615=79, 2610/3.6=66...(11) HB3 GLU 94 + H ALA 95 OK 100 100 100 100 2.2-4.0 4.2=88, 3.9/7185=58...(11) HG12 ILE 90 + H ALA 95 OK 43 99 45 96 2.9-9.8 2.1/11184=50, ~8522=38...(10) Violated in 0 structures by 0.00 A. Peak 7196 from nnoeabs.peaks (3.47, 7.54, 124.41 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 95 + H ALA 95 OK 100 100 100 100 2.8-2.9 2.9=100 HB3 TRP 80 - H ALA 95 far 0 100 0 - 9.3-15.9 Violated in 0 structures by 0.00 A. Peak 7197 from nnoeabs.peaks (-0.02, 7.54, 124.41 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 95 + H ALA 95 OK 100 100 100 100 2.0-2.2 2.9=100 Violated in 0 structures by 0.00 A. Peak 7198 from nnoeabs.peaks (7.97, 7.54, 124.41 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 96 + H ALA 95 OK 100 100 100 100 2.4-2.8 7203=100, 7205/2.9=62...(4) Violated in 0 structures by 0.00 A. Peak 7199 from nnoeabs.peaks (7.97, 7.97, 115.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 96 + H GLN 96 OK 100 100 - 100 Peak 7200 from nnoeabs.peaks (4.01, 7.97, 115.44 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.99: * HA ALA 93 + H GLN 96 OK 99 100 100 99 3.0-3.9 2581=72, 2583/7208=62...(7) HA2 GLY 106 - H GLN 96 far 0 100 0 - 8.3-12.3 Violated in 0 structures by 0.00 A. Peak 7201 from nnoeabs.peaks (7.65, 7.97, 115.44 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 94 + H GLN 96 OK 98 100 100 98 3.8-4.3 7186=64, 7185/7203=62...(5) HE22 GLN 96 + H GLN 96 OK 92 100 95 97 3.4-5.7 3.5/7209=55, 3.5/7210=54...(7) HE3 TRP 16 - H GLN 96 far 0 70 0 - 6.7-12.3 Violated in 0 structures by 0.00 A. Peak 7203 from nnoeabs.peaks (7.54, 7.97, 115.44 ppm; 3.75 A): 1 out of 1 assignment used, quality = 0.98: * H ALA 95 + H GLN 96 OK 98 100 100 98 2.4-2.8 7198=92, 2.9/7205=59...(4) Violated in 0 structures by 0.00 A. Peak 7204 from nnoeabs.peaks (3.47, 7.97, 115.44 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 95 + H GLN 96 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 7205 from nnoeabs.peaks (-0.02, 7.97, 115.44 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.99: * QB ALA 95 + H GLN 96 OK 99 100 100 99 2.4-2.9 3.7=96, 2.9/7203=55 Violated in 0 structures by 0.00 A. Peak 7206 from nnoeabs.peaks (3.70, 7.97, 115.44 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 96 + H GLN 96 OK 100 100 100 100 2.7-2.9 3.0=100 HA2 GLY 97 - H GLN 96 far 12 77 15 - 4.5-5.5 Violated in 0 structures by 0.00 A. Peak 7207 from nnoeabs.peaks (1.72, 7.97, 115.44 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLN 96 + H GLN 96 OK 100 100 100 100 2.1-3.4 4.0=78, 1.8/7208=78...(9) HB3 LYS 88 - H GLN 96 far 0 70 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 7208 from nnoeabs.peaks (1.87, 7.97, 115.44 ppm; 3.59 A): 1 out of 4 assignments used, quality = 0.99: * HB3 GLN 96 + H GLN 96 OK 99 100 100 99 2.1-3.6 4.0=70, 1.8/7207=69...(8) HB2 GLN 89 - H GLN 96 far 0 97 0 - 8.9-13.0 HB VAL 103 - H GLN 96 far 0 100 0 - 9.4-12.9 HB VAL 76 - H GLN 96 far 0 82 0 - 9.5-14.0 Violated in 1 structures by 0.00 A. Peak 7209 from nnoeabs.peaks (2.27, 7.97, 115.44 ppm; 4.05 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 96 + H GLN 96 OK 100 100 100 100 2.5-4.3 1.8/7210=73, 3.0/7208=68...(9) HG3 GLU 94 - H GLN 96 far 0 98 0 - 6.0-6.8 HG3 GLN 89 - H GLN 96 far 0 79 0 - 9.1-14.7 Violated in 3 structures by 0.02 A. Peak 7210 from nnoeabs.peaks (2.20, 7.97, 115.44 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLN 96 + H GLN 96 OK 100 100 100 100 1.9-4.4 2669=86, 1.8/7209=79...(9) HB VAL 102 - H GLN 96 far 0 99 0 - 7.6-10.2 HG3 GLN 89 - H GLN 96 far 0 65 0 - 9.1-14.7 Violated in 1 structures by 0.01 A. Peak 7213 from nnoeabs.peaks (7.43, 7.97, 115.44 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.99: * H GLY 97 + H GLN 96 OK 99 100 100 99 2.3-3.0 7231=90, 4.1/7208=45...(8) HZ3 TRP 16 - H GLN 96 far 0 96 0 - 6.9-12.8 HE22 GLN 89 - H GLN 96 far 0 100 0 - 9.6-16.4 Violated in 0 structures by 0.00 A. Peak 7214 from nnoeabs.peaks (7.92, 7.92, 117.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 96 + HE21 GLN 96 OK 100 100 - 100 Peak 7219 from nnoeabs.peaks (2.27, 7.92, 117.56 ppm; 6.00 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLN 96 + HE21 GLN 96 OK 100 100 100 100 3.2-4.1 3.5=100 HG2 GLU 101 - HE21 GLN 96 far 0 95 0 - 7.8-16.1 HG3 GLU 101 - HE21 GLN 96 far 0 94 0 - 8.0-15.8 HG3 GLU 94 - HE21 GLN 96 far 0 98 0 - 9.0-12.0 HG2 GLN 72 - HE21 GLN 96 far 0 79 0 - 9.6-18.4 Violated in 0 structures by 0.00 A. Peak 7220 from nnoeabs.peaks (2.20, 7.92, 117.56 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 96 + HE21 GLN 96 OK 100 100 100 100 2.1-4.1 3.5=100 HB VAL 102 - HE21 GLN 96 far 5 99 5 - 5.4-13.2 Violated in 0 structures by 0.00 A. Peak 7221 from nnoeabs.peaks (7.64, 7.92, 117.56 ppm; 3.02 A): 1 out of 2 assignments used, quality = 1.00: * HE22 GLN 96 + HE21 GLN 96 OK 100 100 100 100 1.7-1.7 1.7=100 H GLU 94 - HE21 GLN 96 far 0 100 0 - 6.4-9.7 Violated in 0 structures by 0.00 A. Peak 7222 from nnoeabs.peaks (7.64, 7.64, 117.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 96 + HE22 GLN 96 OK 100 100 - 100 Peak 7227 from nnoeabs.peaks (2.27, 7.64, 117.56 ppm; 4.10 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLN 96 + HE22 GLN 96 OK 100 100 100 100 2.1-4.0 3.5=100 HG3 GLU 101 - HE22 GLN 96 far 0 94 0 - 7.7-16.3 HG2 GLU 101 - HE22 GLN 96 far 0 95 0 - 7.8-16.7 HG3 GLU 94 - HE22 GLN 96 far 0 98 0 - 7.9-11.2 HB3 GLN 72 - HE22 GLN 96 far 0 98 0 - 9.9-19.4 Violated in 0 structures by 0.00 A. Peak 7228 from nnoeabs.peaks (2.20, 7.64, 117.56 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 96 + HE22 GLN 96 OK 100 100 100 100 2.5-3.6 3.5=100 HB VAL 102 - HE22 GLN 96 far 0 99 0 - 5.6-14.5 Violated in 0 structures by 0.00 A. Peak 7229 from nnoeabs.peaks (7.92, 7.64, 117.56 ppm; 2.83 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 96 + HE22 GLN 96 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 7230 from nnoeabs.peaks (7.43, 7.43, 103.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 97 + H GLY 97 OK 100 100 - 100 Peak 7231 from nnoeabs.peaks (7.97, 7.43, 103.99 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 96 + H GLY 97 OK 100 100 100 100 2.3-3.0 7213=100, 7208/4.1=48...(8) Violated in 0 structures by 0.00 A. Peak 7232 from nnoeabs.peaks (3.70, 7.43, 103.99 ppm; 3.49 A): 2 out of 2 assignments used, quality = 1.00: * HA GLN 96 + H GLY 97 OK 98 100 100 98 3.4-3.6 3.6=94, 3.0/7213=49...(8) HA2 GLY 97 + H GLY 97 OK 77 77 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 7233 from nnoeabs.peaks (1.72, 7.43, 103.99 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 96 + H GLY 97 OK 100 100 100 100 2.7-4.2 4.1=100 Violated in 0 structures by 0.00 A. Peak 7234 from nnoeabs.peaks (1.87, 7.43, 103.99 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 96 + H GLY 97 OK 100 100 100 100 2.5-4.3 4.1=100 HB2 GLN 89 - H GLY 97 far 0 97 0 - 9.9-15.3 Violated in 0 structures by 0.00 A. Peak 7235 from nnoeabs.peaks (2.27, 7.43, 103.99 ppm; 5.37 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 96 + H GLY 97 OK 100 100 100 100 2.4-5.4 4.9=100 HG3 GLU 94 + H GLY 97 OK 88 98 100 90 5.9-6.7 2617/10140=85, 10116/10139=31 Violated in 0 structures by 0.00 A. Peak 7236 from nnoeabs.peaks (2.20, 7.43, 103.99 ppm; 5.21 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 96 + H GLY 97 OK 100 100 100 100 2.5-5.2 4.9=100 HB VAL 102 - H GLY 97 far 0 99 0 - 8.0-9.0 Violated in 2 structures by 0.00 A. Peak 7239 from nnoeabs.peaks (3.67, 7.43, 103.99 ppm; 3.27 A): 2 out of 2 assignments used, quality = 1.00: * HA2 GLY 97 + H GLY 97 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 96 + H GLY 97 OK 71 77 100 92 3.4-3.6 3.6=77, 3.0/7213=43...(8) Violated in 0 structures by 0.00 A. Peak 7240 from nnoeabs.peaks (3.77, 7.43, 103.99 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 97 + H GLY 97 OK 100 100 100 100 2.3-2.8 3.0=100 HB3 TRP 16 - H GLY 97 far 0 99 0 - 8.6-12.8 Violated in 0 structures by 0.00 A. Peak 7241 from nnoeabs.peaks (7.11, 7.43, 103.99 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 98 + H GLY 97 OK 100 100 100 100 1.9-2.7 7243=100, 10142/10141=36...(4) Violated in 0 structures by 0.00 A. Peak 7242 from nnoeabs.peaks (7.11, 7.11, 120.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 98 + H LYS 98 OK 100 100 - 100 Peak 7243 from nnoeabs.peaks (7.43, 7.11, 120.34 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.92: * H GLY 97 + H LYS 98 OK 92 100 100 92 1.9-2.7 7241=84, 10141/10142=31...(4) HZ3 TRP 16 - H LYS 98 far 0 96 0 - 7.8-12.0 Violated in 0 structures by 0.00 A. Peak 7244 from nnoeabs.peaks (3.67, 7.11, 120.34 ppm; 3.67 A): 2 out of 3 assignments used, quality = 1.00: * HA2 GLY 97 + H LYS 98 OK 100 100 100 100 2.9-3.5 3.6=100 HA GLN 96 + H LYS 98 OK 42 77 100 54 3.9-4.8 3.6/7243=51, 11258/4.7=5 HB3 PHE 79 - H LYS 98 far 0 100 0 - 8.5-11.4 Violated in 0 structures by 0.00 A. Peak 7245 from nnoeabs.peaks (3.77, 7.11, 120.34 ppm; 3.60 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 97 + H LYS 98 OK 100 100 100 100 3.0-3.5 3.6=100 HB2 PHE 79 - H LYS 98 far 0 91 0 - 8.5-11.9 HB3 TRP 16 - H LYS 98 far 0 99 0 - 8.6-12.9 Violated in 0 structures by 0.00 A. Peak 7246 from nnoeabs.peaks (3.81, 7.11, 120.34 ppm; 3.18 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 98 + H LYS 98 OK 100 100 100 100 2.8-2.9 2.9=100 HB2 PHE 79 - H LYS 98 far 0 90 0 - 8.5-11.9 HB3 TRP 16 - H LYS 98 far 0 71 0 - 8.6-12.9 Violated in 0 structures by 0.00 A. Peak 7247 from nnoeabs.peaks (1.15, 7.11, 120.34 ppm; 3.24 A): 1 out of 3 assignments used, quality = 0.99: * HB2 LYS 98 + H LYS 98 OK 99 100 100 99 2.1-3.1 2696=88, 1.8/7248=72...(12) HD3 LYS 98 - H LYS 98 far 7 71 10 - 4.5-5.4 HB VAL 14 - H LYS 98 far 0 87 0 - 8.6-10.6 Violated in 0 structures by 0.00 A. Peak 7248 from nnoeabs.peaks (1.31, 7.11, 120.34 ppm; 3.18 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 98 + H LYS 98 OK 100 100 100 100 2.2-3.0 2706=97, 1.8/7247=68...(12) QB ALA 93 - H LYS 98 far 5 100 5 - 3.4-7.6 Violated in 0 structures by 0.00 A. Peak 7249 from nnoeabs.peaks (0.25, 7.11, 120.34 ppm; 5.00 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 98 + H LYS 98 OK 100 100 100 100 3.9-4.7 4.9=100 QG1 VAL 102 - H LYS 98 far 0 87 0 - 7.4-8.2 Violated in 0 structures by 0.00 A. Peak 7250 from nnoeabs.peaks (0.47, 7.11, 120.34 ppm; 5.41 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 98 + H LYS 98 OK 100 100 100 100 4.3-4.8 4.9=100 QG2 VAL 14 - H LYS 98 far 0 82 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 7255 from nnoeabs.peaks (8.85, 8.85, 115.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 101 + H GLU 101 OK 100 100 - 100 Peak 7256 from nnoeabs.peaks (4.50, 8.85, 115.51 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 100 + H GLU 101 OK 100 100 100 100 3.5-3.5 3.5=100 HA ASN 68 - H GLU 101 far 0 99 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 7257 from nnoeabs.peaks (2.37, 8.85, 115.51 ppm; 2.98 A): 2 out of 3 assignments used, quality = 1.00: * HB2 PRO 100 + H GLU 101 OK 95 100 100 95 2.1-4.2 3.9=43, 3.0/7262=38...(11) HB2 GLU 101 + H GLU 101 OK 91 96 100 94 3.6-3.8 2843=45, 1.8/2850=33...(14) HG2 GLU 75 - H GLU 101 far 0 100 0 - 8.6-10.7 Violated in 19 structures by 0.15 A. Peak 7258 from nnoeabs.peaks (1.99, 8.85, 115.51 ppm; 2.79 A): 3 out of 5 assignments used, quality = 0.99: * HB3 PRO 100 + H GLU 101 OK 89 100 100 89 3.4-4.2 3.9=35, 3.0/7262=33...(10) HG2 PRO 100 + H GLU 101 OK 63 71 100 88 1.7-2.6 2.3/7262=39, 2.3/7261=35...(10) HG3 PRO 100 + H GLU 101 OK 63 71 100 88 3.3-4.1 2.3/7262=39, 2.3/7261=35...(10) HB2 GLN 72 - H GLU 101 far 0 100 0 - 4.8-5.6 HB VAL 69 - H GLU 101 far 0 88 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 7259 from nnoeabs.peaks (1.96, 8.85, 115.51 ppm; 2.65 A): 3 out of 6 assignments used, quality = 1.00: * HG2 PRO 100 + H GLU 101 OK 88 100 100 88 1.7-2.6 2.3/7262=34, 2.3/7261=30...(13) HG3 PRO 100 + H GLU 101 OK 87 100 100 87 3.3-4.1 2.3/7262=34, 2.3/7261=30...(11) HB3 GLU 101 + H GLU 101 OK 85 96 100 89 2.9-3.2 2850=33, 1.8/2843=31...(14) HB3 PRO 100 - H GLU 101 far 11 71 15 - 3.4-4.2 HB2 GLN 72 - H GLU 101 far 0 77 0 - 4.8-5.6 HB VAL 69 - H GLU 101 far 0 99 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 7260 from nnoeabs.peaks (1.96, 8.85, 115.51 ppm; 2.65 A): 3 out of 6 assignments used, quality = 1.00: HG2 PRO 100 + H GLU 101 OK 88 100 100 88 1.7-2.6 2.3/7262=34, 2.3/7261=30...(13) * HG3 PRO 100 + H GLU 101 OK 87 100 100 87 3.3-4.1 2.3/7262=34, 2.3/7261=30...(11) HB3 GLU 101 + H GLU 101 OK 85 96 100 89 2.9-3.2 2850=33, 1.8/2843=31...(14) HB3 PRO 100 - H GLU 101 far 11 71 15 - 3.4-4.2 HB2 GLN 72 - H GLU 101 far 0 77 0 - 4.8-5.6 HB VAL 69 - H GLU 101 far 0 99 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 7261 from nnoeabs.peaks (3.27, 8.85, 115.51 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 100 + H GLU 101 OK 100 100 100 100 2.6-4.1 1.8/7262=80, 2787=69...(12) Violated in 1 structures by 0.02 A. Peak 7262 from nnoeabs.peaks (3.63, 8.85, 115.51 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 100 + H GLU 101 OK 100 100 100 100 3.3-3.9 2795=76, 1.8/7261=66...(12) Violated in 19 structures by 0.26 A. Peak 7263 from nnoeabs.peaks (4.42, 8.85, 115.51 ppm; 2.95 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 101 + H GLU 101 OK 100 100 100 100 2.9-2.9 3.0=100 HA VAL 103 - H GLU 101 far 0 70 0 - 6.9-7.2 Violated in 0 structures by 0.00 A. Peak 7264 from nnoeabs.peaks (2.35, 8.85, 115.51 ppm; 2.98 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 101 + H GLU 101 OK 95 100 100 95 3.6-3.8 2843=47, 1.8/2850=33...(14) HB2 PRO 100 + H GLU 101 OK 92 96 100 95 2.1-4.2 3.9=43, 3.0/7262=38...(11) HG2 GLU 75 - H GLU 101 far 0 93 0 - 8.6-10.7 Violated in 19 structures by 0.15 A. Peak 7265 from nnoeabs.peaks (1.95, 8.85, 115.51 ppm; 2.65 A): 3 out of 4 assignments used, quality = 1.00: * HB3 GLU 101 + H GLU 101 OK 89 100 100 89 2.9-3.2 2850=34, 1.8/2843=31...(14) HG2 PRO 100 + H GLU 101 OK 85 96 100 88 1.7-2.6 2.3/7262=34, 2.3/7261=30...(13) HG3 PRO 100 + H GLU 101 OK 83 96 100 86 3.3-4.1 2.3/7262=34, 2.3/7261=30...(11) HB VAL 69 - H GLU 101 far 0 85 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 7266 from nnoeabs.peaks (2.28, 8.85, 115.51 ppm; 2.73 A): 2 out of 8 assignments used, quality = 0.99: * HG2 GLU 101 + H GLU 101 OK 92 100 100 92 2.4-2.9 2857=41, 1.8/2864=29...(16) HG3 GLU 101 + H GLU 101 OK 91 100 100 91 1.9-2.4 2864=41, 1.8/2857=30...(15) HB3 GLN 72 - H GLU 101 far 0 100 0 - 4.5-6.7 HG2 GLN 72 - H GLU 101 far 0 98 0 - 5.2-6.9 HB3 GLU 75 - H GLU 101 far 0 99 0 - 7.1-9.2 HB2 GLU 75 - H GLU 101 far 0 98 0 - 7.3-9.4 HG2 GLN 96 - H GLU 101 far 0 95 0 - 7.5-12.8 HG3 GLU 94 - H GLU 101 far 0 79 0 - 8.2-15.5 Violated in 0 structures by 0.00 A. Peak 7267 from nnoeabs.peaks (2.28, 8.85, 115.51 ppm; 2.73 A): 2 out of 8 assignments used, quality = 0.99: HG2 GLU 101 + H GLU 101 OK 92 100 100 92 2.4-2.9 2857=41, 1.8/2864=29...(16) * HG3 GLU 101 + H GLU 101 OK 91 100 100 91 1.9-2.4 2864=41, 1.8/2857=30...(15) HB3 GLN 72 - H GLU 101 far 0 100 0 - 4.5-6.7 HG2 GLN 72 - H GLU 101 far 0 99 0 - 5.2-6.9 HB3 GLU 75 - H GLU 101 far 0 98 0 - 7.1-9.2 HB2 GLU 75 - H GLU 101 far 0 98 0 - 7.3-9.4 HG2 GLN 96 - H GLU 101 far 0 94 0 - 7.5-12.8 HG3 GLU 94 - H GLU 101 far 0 77 0 - 8.2-15.5 Violated in 0 structures by 0.00 A. Peak 7268 from nnoeabs.peaks (7.76, 8.85, 115.51 ppm; 2.82 A): 1 out of 2 assignments used, quality = 0.94: * H VAL 102 + H GLU 101 OK 94 100 100 94 1.9-2.5 7270=52, 2842/3.0=34...(15) H GLN 72 - H GLU 101 far 0 100 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 7269 from nnoeabs.peaks (7.76, 7.76, 123.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 102 + H VAL 102 OK 100 100 - 100 Peak 7270 from nnoeabs.peaks (8.85, 7.76, 123.66 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 101 + H VAL 102 OK 100 100 100 100 1.9-2.5 7268=100, 3.0/2842=54...(15) H LYS 13 - H VAL 102 far 0 100 0 - 8.3-8.9 H SER 105 - H VAL 102 far 0 99 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 7271 from nnoeabs.peaks (4.42, 7.76, 123.66 ppm; 4.22 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 101 + H VAL 102 OK 100 100 100 100 3.2-3.3 3.6=100 HA VAL 103 + H VAL 102 OK 39 70 100 57 4.7-5.5 ~2876=33, ~8587=24...(4) Violated in 0 structures by 0.00 A. Peak 7272 from nnoeabs.peaks (2.35, 7.76, 123.66 ppm; 4.85 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 101 + H VAL 102 OK 100 100 100 100 4.4-4.6 4.1=100 HB2 PRO 100 + H VAL 102 OK 96 96 100 99 4.0-5.5 3.9/7268=83...(6) HG2 GLU 75 - H VAL 102 far 0 93 0 - 9.2-11.2 HB2 ASP 26 - H VAL 102 far 0 70 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 7273 from nnoeabs.peaks (1.95, 7.76, 123.66 ppm; 4.55 A): 3 out of 6 assignments used, quality = 1.00: * HB3 GLU 101 + H VAL 102 OK 100 100 100 100 3.4-3.8 4.1=100 HG2 PRO 100 + H VAL 102 OK 87 96 100 90 2.5-4.9 3.8/10172=54...(7) HG3 PRO 100 + H VAL 102 OK 64 96 80 84 4.2-6.1 3.8/10172=54...(4) HB VAL 69 - H VAL 102 far 0 85 0 - 8.6-9.6 HG13 ILE 90 - H VAL 102 far 0 100 0 - 9.1-19.5 HB2 GLU 94 - H VAL 102 far 0 71 0 - 9.4-13.3 Violated in 0 structures by 0.00 A. Peak 7274 from nnoeabs.peaks (2.28, 7.76, 123.66 ppm; 4.27 A): 4 out of 9 assignments used, quality = 1.00: * HG2 GLU 101 + H VAL 102 OK 99 100 100 99 4.5-4.8 3.0/2856=66, 4.0/2842=58...(11) HG3 GLU 101 + H VAL 102 OK 99 100 100 99 4.0-4.2 3.0/2856=66, 4.0/2842=58...(10) HB3 GLN 72 + H VAL 102 OK 66 100 75 88 4.8-6.0 10491/7268=58...(7) HG2 GLN 72 + H VAL 102 OK 51 98 90 58 5.0-5.9 9880/8785=23...(5) HG2 GLN 96 - H VAL 102 far 0 95 0 - 5.9-12.6 HG3 GLU 94 - H VAL 102 far 0 79 0 - 6.7-15.1 HB3 GLU 75 - H VAL 102 far 0 99 0 - 7.4-9.6 HB2 GLU 75 - H VAL 102 far 0 98 0 - 7.6-9.9 HB2 ASP 26 - H VAL 102 far 0 59 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 7275 from nnoeabs.peaks (2.28, 7.76, 123.66 ppm; 4.27 A): 4 out of 9 assignments used, quality = 1.00: HG2 GLU 101 + H VAL 102 OK 99 100 100 99 4.5-4.8 3.0/2856=66, 4.0/2842=58...(11) * HG3 GLU 101 + H VAL 102 OK 99 100 100 99 4.0-4.2 3.0/2856=66, 4.0/2842=58...(10) HB3 GLN 72 + H VAL 102 OK 66 100 75 88 4.8-6.0 10491/7268=58...(7) HG2 GLN 72 + H VAL 102 OK 51 99 90 58 5.0-5.9 9880/8785=23...(5) HG2 GLN 96 - H VAL 102 far 0 94 0 - 5.9-12.6 HG3 GLU 94 - H VAL 102 far 0 77 0 - 6.7-15.1 HB3 GLU 75 - H VAL 102 far 0 98 0 - 7.4-9.6 HB2 GLU 75 - H VAL 102 far 0 98 0 - 7.6-9.9 HB2 ASP 26 - H VAL 102 far 0 61 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 7276 from nnoeabs.peaks (4.24, 7.76, 123.66 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 102 + H VAL 102 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 7277 from nnoeabs.peaks (2.19, 7.76, 123.66 ppm; 3.67 A): 1 out of 3 assignments used, quality = 0.97: * HB VAL 102 + H VAL 102 OK 97 100 100 97 2.7-3.0 4.0=80, 2.1/7279=63...(7) HG3 GLN 96 - H VAL 102 far 0 99 0 - 7.5-12.7 HB3 GLU 94 - H VAL 102 far 0 59 0 - 8.1-13.5 Violated in 0 structures by 0.00 A. Peak 7278 from nnoeabs.peaks (0.23, 7.76, 123.66 ppm; 4.44 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 102 + H VAL 102 OK 100 100 100 100 3.8-3.9 4.0=100 HG2 LYS 98 - H VAL 102 far 0 87 0 - 7.5-10.5 QB ALA 24 - H VAL 102 far 0 79 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 7279 from nnoeabs.peaks (0.84, 7.76, 123.66 ppm; 3.43 A): 1 out of 7 assignments used, quality = 0.99: * QG2 VAL 102 + H VAL 102 OK 99 100 100 99 2.0-2.8 2889=70, 2.1/7277=60...(18) QG2 ILE 11 - H VAL 102 poor 17 98 25 70 4.8-5.8 8061/3.0=46, 8736/4.7=25...(6) QG1 VAL 103 - H VAL 102 far 4 73 5 - 4.9-6.9 QD1 LEU 12 - H VAL 102 far 0 100 0 - 7.1-7.8 HD2 LYS 98 - H VAL 102 far 0 81 0 - 7.9-9.6 QG2 ILE 23 - H VAL 102 far 0 65 0 - 8.0-8.7 QG2 VAL 25 - H VAL 102 far 0 99 0 - 8.2-11.0 Violated in 0 structures by 0.00 A. Peak 7281 from nnoeabs.peaks (8.37, 8.37, 126.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 103 + H VAL 103 OK 100 100 - 100 Peak 7283 from nnoeabs.peaks (4.24, 8.37, 126.73 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 102 + H VAL 103 OK 100 100 100 100 2.1-2.4 3.5=100 HA ALA 24 - H VAL 103 far 0 99 0 - 8.6-9.5 HA ILE 28 - H VAL 103 far 0 99 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 7285 from nnoeabs.peaks (0.23, 8.37, 126.73 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.99: * QG1 VAL 102 + H VAL 103 OK 99 100 100 99 2.0-3.2 4.3=85, 3.2/2876=68...(9) QB ALA 24 - H VAL 103 far 0 79 0 - 6.4-7.3 Violated in 0 structures by 0.00 A. Peak 7286 from nnoeabs.peaks (0.84, 8.37, 126.73 ppm; 3.90 A): 3 out of 9 assignments used, quality = 1.00: * QG2 VAL 102 + H VAL 103 OK 99 100 100 99 4.0-4.4 4.3=74, 2.1/7285=66...(9) QG2 ILE 11 + H VAL 103 OK 92 98 100 93 2.7-4.3 8736=72, 8061/3.5=51...(9) QG1 VAL 103 + H VAL 103 OK 73 73 100 100 1.8-3.9 3.9=100 QD1 LEU 12 - H VAL 103 far 10 100 10 - 5.3-5.9 QG2 VAL 25 - H VAL 103 far 0 99 0 - 5.9-8.2 QG2 ILE 23 - H VAL 103 far 0 65 0 - 6.2-7.8 QD1 LEU 51 - H VAL 103 far 0 94 0 - 8.1-9.5 QD1 LEU 109 - H VAL 103 far 0 100 0 - 9.4-18.2 HG LEU 15 - H VAL 103 far 0 100 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 7287 from nnoeabs.peaks (4.39, 8.37, 126.73 ppm; 4.70 A): 2 out of 2 assignments used, quality = 1.00: * HA VAL 103 + H VAL 103 OK 100 100 100 100 2.8-2.9 3.0=100 HA GLU 101 + H VAL 103 OK 43 70 95 64 5.3-6.6 2842/4.7=42...(3) Violated in 0 structures by 0.00 A. Peak 7288 from nnoeabs.peaks (1.87, 8.37, 126.73 ppm; 3.91 A): 2 out of 4 assignments used, quality = 1.00: * HB VAL 103 + H VAL 103 OK 100 100 100 100 2.4-3.6 2900=100, 2.1/2910=50...(12) HB3 LEU 12 + H VAL 103 OK 82 100 100 82 3.6-4.1 11265/2876=33, 10856=23...(9) HB VAL 76 - H VAL 103 far 0 87 0 - 7.2-8.5 HB3 GLN 96 - H VAL 103 far 0 100 0 - 7.9-14.2 Violated in 0 structures by 0.00 A. Peak 7289 from nnoeabs.peaks (0.87, 8.37, 126.73 ppm; 3.56 A): 4 out of 10 assignments used, quality = 1.00: * QG1 VAL 103 + H VAL 103 OK 99 100 100 99 1.8-3.9 3.9=76, 2.1/2900=60...(13) QG2 VAL 103 + H VAL 103 OK 86 87 100 99 1.8-2.9 3.9=76, 2.1/2900=60...(13) QG2 ILE 11 + H VAL 103 OK 77 92 100 83 2.7-4.3 8736=51, 8061/3.5=40...(8) QG2 VAL 102 + H VAL 103 OK 69 73 100 94 4.0-4.4 4.3=57, 2.1/7285=55...(9) QD1 LEU 12 - H VAL 103 far 0 85 0 - 5.3-5.9 QG2 VAL 25 - H VAL 103 far 0 87 0 - 5.9-8.2 QG1 VAL 69 - H VAL 103 far 0 91 0 - 6.3-7.2 QD1 LEU 51 - H VAL 103 far 0 97 0 - 8.1-9.5 QD1 LEU 109 - H VAL 103 far 0 77 0 - 9.4-18.2 HG LEU 15 - H VAL 103 far 0 77 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 7290 from nnoeabs.peaks (0.90, 8.37, 126.73 ppm; 3.58 A): 2 out of 4 assignments used, quality = 1.00: * QG2 VAL 103 + H VAL 103 OK 100 100 100 100 1.8-2.9 3.9=77, 2.1/2900=61...(13) QG1 VAL 103 + H VAL 103 OK 86 87 100 99 1.8-3.9 3.9=77, 2.1/2900=61...(12) QG1 VAL 69 - H VAL 103 far 0 100 0 - 6.3-7.2 QD1 LEU 51 - H VAL 103 far 0 61 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 7291 from nnoeabs.peaks (8.86, 8.86, 116.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 105 + H SER 105 OK 100 100 - 100 Peak 7292 from nnoeabs.peaks (5.25, 8.86, 116.56 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 104 + H SER 105 OK 100 100 100 100 2.1-2.2 2921=100, 10731/3.0=41...(10) Violated in 0 structures by 0.00 A. Peak 7293 from nnoeabs.peaks (2.93, 8.86, 116.56 ppm; 4.54 A): 2 out of 2 assignments used, quality = 1.00: * HB2 PHE 104 + H SER 105 OK 100 100 100 100 3.9-4.4 4.4=100 HB3 PHE 104 + H SER 105 OK 100 100 100 100 3.0-3.5 4.4=100 Violated in 0 structures by 0.00 A. Peak 7294 from nnoeabs.peaks (2.94, 8.86, 116.56 ppm; 4.54 A): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 104 + H SER 105 OK 100 100 100 100 3.0-3.5 4.4=100 HB2 PHE 104 + H SER 105 OK 100 100 100 100 3.9-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 7298 from nnoeabs.peaks (4.67, 8.86, 116.56 ppm; 5.15 A): 1 out of 3 assignments used, quality = 1.00: * HA SER 105 + H SER 105 OK 100 100 100 100 2.8-2.9 3.0=100 HA ASN 108 - H SER 105 far 0 93 0 - 7.9-12.2 HA LEU 12 - H SER 105 far 0 96 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 7299 from nnoeabs.peaks (3.81, 8.86, 116.56 ppm; 4.00 A): 2 out of 4 assignments used, quality = 1.00: * HB2 SER 105 + H SER 105 OK 100 100 100 100 2.1-3.2 3.9=100 HB3 SER 105 + H SER 105 OK 100 100 100 100 2.1-3.1 3.9=100 HB3 TRP 16 - H SER 105 far 7 71 10 - 5.0-8.3 HB3 SER 107 - H SER 105 far 0 63 0 - 6.5-11.0 Violated in 0 structures by 0.00 A. Peak 7300 from nnoeabs.peaks (3.81, 8.86, 116.56 ppm; 4.00 A): 2 out of 4 assignments used, quality = 1.00: * HB3 SER 105 + H SER 105 OK 100 100 100 100 2.1-3.1 3.9=100 HB2 SER 105 + H SER 105 OK 100 100 100 100 2.1-3.2 3.9=100 HB3 TRP 16 - H SER 105 far 7 70 10 - 5.0-8.3 HB3 SER 107 - H SER 105 far 0 65 0 - 6.5-11.0 Violated in 0 structures by 0.00 A. Peak 7302 from nnoeabs.peaks (8.66, 8.66, 111.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 106 + H GLY 106 OK 100 100 - 100 Peak 7304 from nnoeabs.peaks (4.67, 8.66, 111.12 ppm; 4.94 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 105 + H GLY 106 OK 100 100 100 100 2.1-2.6 3.6=100 HA ASN 108 - H GLY 106 lone 0 93 40 1 4.5-8.6 Violated in 0 structures by 0.00 A. Peak 7329 from nnoeabs.peaks (7.64, 7.64, 112.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 108 + HD21 ASN 108 OK 100 100 - 100 Peak 7332 from nnoeabs.peaks (2.78, 7.64, 112.30 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 108 + HD21 ASN 108 OK 100 100 100 100 2.1-3.5 3.5=100 HB2 ASP 18 - HD21 ASN 108 far 0 73 0 - 9.5-25.2 Violated in 0 structures by 0.00 A. Peak 7333 from nnoeabs.peaks (2.83, 7.64, 112.30 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 108 + HD21 ASN 108 OK 100 100 100 100 2.3-4.0 3.5=100 Violated in 1 structures by 0.00 A. Peak 7334 from nnoeabs.peaks (6.96, 7.64, 112.30 ppm; 2.89 A): 1 out of 3 assignments used, quality = 1.00: * HD22 ASN 108 + HD21 ASN 108 OK 100 100 100 100 1.7-1.7 1.7=100 QE PHE 41 - HD21 ASN 108 far 0 98 0 - 7.8-21.1 H LEU 17 - HD21 ASN 108 far 0 71 0 - 9.8-22.0 Violated in 0 structures by 0.00 A. Peak 7335 from nnoeabs.peaks (6.96, 6.96, 112.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 108 + HD22 ASN 108 OK 100 100 - 100 Peak 7338 from nnoeabs.peaks (2.78, 6.96, 112.30 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 108 + HD22 ASN 108 OK 100 100 100 100 2.1-4.1 3.5=100 HB2 ASP 18 - HD22 ASN 108 far 0 73 0 - 9.7-24.8 Violated in 1 structures by 0.00 A. Peak 7339 from nnoeabs.peaks (2.83, 6.96, 112.30 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 108 + HD22 ASN 108 OK 100 100 100 100 3.4-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 7340 from nnoeabs.peaks (7.64, 6.96, 112.30 ppm; 2.81 A): 1 out of 3 assignments used, quality = 1.00: * HD21 ASN 108 + HD22 ASN 108 OK 100 100 100 100 1.7-1.7 1.7=100 H GLU 94 - HD22 ASN 108 far 0 100 0 - 9.2-21.8 HE3 TRP 16 - HD22 ASN 108 far 0 59 0 - 9.3-21.0 Violated in 0 structures by 0.00 A. Peak 7341 from nnoeabs.peaks (8.13, 8.13, 121.76 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 109 + H LEU 109 OK 100 100 - 100 H PHE 79 + H PHE 79 OK 40 40 - 100 Peak 7343 from nnoeabs.peaks (4.69, 8.13, 121.76 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 108 + H LEU 109 OK 100 100 100 100 2.3-3.6 3.6=100 HA SER 105 - H LEU 109 far 0 93 0 - 6.9-12.7 Violated in 0 structures by 0.00 A. Peak 7348 from nnoeabs.peaks (4.26, 8.13, 121.76 ppm; 4.44 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 109 + H LEU 109 OK 100 100 100 100 2.8-2.9 3.0=100 HA3 GLY 106 - H LEU 109 far 4 84 5 - 5.9-10.4 HB THR 74 - H PHE 79 far 0 40 0 - 7.5-8.1 HA SER 38 - H LEU 109 far 0 92 0 - 8.1-20.4 Violated in 0 structures by 0.00 A. Peak 7349 from nnoeabs.peaks (1.48, 8.13, 121.76 ppm; 3.64 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 109 + H LEU 109 OK 100 100 100 100 2.7-3.7 4.0=75, 2997/3.0=63...(13) HB ILE 77 - H PHE 79 poor 12 59 50 42 5.0-5.3 4.5/7119=22, 3.9/7136=9...(4) HD3 LYS 13 - H LEU 109 far 0 100 0 - 7.9-17.2 HD2 LYS 13 - H LEU 109 far 0 100 0 - 8.0-16.2 Violated in 5 structures by 0.00 A. Peak 7350 from nnoeabs.peaks (1.55, 8.13, 121.76 ppm; 3.48 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 109 + H LEU 109 OK 99 100 100 99 2.2-3.8 4.0=65, 3.0/3019=45...(14) HG LEU 109 + H LEU 109 OK 89 92 100 97 3.7-4.2 3019=60, 3021/4.0=32...(12) HG13 ILE 77 - H PHE 79 far 0 57 0 - 5.8-6.9 QB ALA 73 - H PHE 79 far 0 44 0 - 7.6-8.0 HB3 LEU 83 - H PHE 79 far 0 66 0 - 7.9-9.7 HB3 LYS 84 - H PHE 79 far 0 35 0 - 8.8-10.4 HD3 LYS 88 - H PHE 79 far 0 39 0 - 9.4-13.9 HD2 LYS 88 - H PHE 79 far 0 39 0 - 9.4-13.4 Violated in 3 structures by 0.01 A. Peak 7351 from nnoeabs.peaks (1.53, 8.13, 121.76 ppm; 3.48 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 109 + H LEU 109 OK 98 100 100 98 3.7-4.2 3019=65, 3021/4.0=35...(12) HB3 LEU 109 + H LEU 109 OK 90 92 100 98 2.2-3.8 4.0=65, 3.0/3019=45...(14) HG13 ILE 77 - H PHE 79 far 0 33 0 - 5.8-6.9 QB ALA 73 - H PHE 79 far 0 63 0 - 7.6-8.0 HB3 LEU 83 - H PHE 79 far 0 53 0 - 7.9-9.7 HB3 LYS 84 - H PHE 79 far 0 58 0 - 8.8-10.4 HD3 LYS 88 - H PHE 79 far 0 61 0 - 9.4-13.9 HD2 LYS 88 - H PHE 79 far 0 61 0 - 9.4-13.4 Violated in 3 structures by 0.01 A. Peak 7353 from nnoeabs.peaks (0.84, 8.13, 121.76 ppm; 4.84 A): 1 out of 10 assignments used, quality = 1.00: * QD1 LEU 109 + H LEU 109 OK 100 100 100 100 1.8-3.8 4.7=100 QD2 LEU 17 - H LEU 109 far 5 100 5 - 4.1-17.6 HG LEU 15 - H LEU 109 far 5 100 5 - 5.8-15.6 QD1 LEU 17 - H LEU 109 far 5 100 5 - 5.2-18.7 QG2 ILE 23 - H PHE 79 far 0 33 0 - 6.8-7.5 QG2 VAL 102 - H PHE 79 far 0 66 0 - 6.9-7.4 HD2 LYS 98 - H PHE 79 far 0 49 0 - 7.3-10.3 QG1 VAL 103 - H LEU 109 far 0 77 0 - 7.6-15.9 QD1 LEU 12 - H PHE 79 far 0 65 0 - 8.7-9.5 HB2 LYS 84 - H PHE 79 far 0 66 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 7355 from nnoeabs.peaks (8.36, 8.36, 120.67 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H GLU 110 + H GLU 110 OK 100 100 - 100 H ALA 73 + H ALA 73 OK 51 51 - 100 H GLN 89 + H GLN 89 OK 32 32 - 100 Peak 7356 from nnoeabs.peaks (8.13, 8.36, 120.67 ppm; 4.50 A): 2 out of 5 assignments used, quality = 1.00: * H LEU 109 + H GLU 110 OK 100 100 100 100 2.6-4.6 4.7=91, 3.0/7357=86...(8) H HIS 111 + H GLU 110 OK 97 99 100 98 2.6-4.6 4.6=92, 4.7/3057=44...(6) H ASN 87 - H GLN 89 poor 13 29 45 - 3.8-7.2 H LYS 52 - H ALA 73 far 0 36 0 - 8.5-10.0 H PHE 79 - H ALA 73 far 0 41 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 7357 from nnoeabs.peaks (4.26, 8.36, 120.67 ppm; 3.22 A): 1 out of 7 assignments used, quality = 0.99: * HA LEU 109 + H GLU 110 OK 99 100 100 99 2.2-3.5 3002=93, 3.0/7358=48...(9) HA ASN 87 - H GLN 89 poor 15 43 35 - 3.1-6.7 HB THR 74 - H ALA 73 far 0 41 0 - 4.8-5.0 HA VAL 102 - H ALA 73 far 0 59 0 - 6.3-6.9 HA SER 38 - H GLU 110 far 0 92 0 - 7.8-24.3 HA3 GLY 106 - H GLU 110 far 0 84 0 - 8.7-13.2 HA ALA 24 - H ALA 73 far 0 66 0 - 9.2-9.9 Violated in 1 structures by 0.01 A. Peak 7358 from nnoeabs.peaks (1.48, 8.36, 120.67 ppm; 3.37 A): 1 out of 6 assignments used, quality = 0.91: * HB2 LEU 109 + H GLU 110 OK 91 100 100 91 2.1-3.5 3.0/7357=54, 4.2=51...(6) HB ILE 77 - H ALA 73 far 0 61 0 - 6.7-7.2 HD2 LYS 13 - H GLU 110 far 0 100 0 - 6.9-20.0 HB3 LEU 51 - H ALA 73 far 0 66 0 - 7.1-8.4 HD3 LYS 13 - H GLU 110 far 0 100 0 - 7.5-21.0 HD3 LYS 13 - H ALA 73 far 0 68 0 - 9.7-12.9 Violated in 8 structures by 0.03 A. Peak 7359 from nnoeabs.peaks (1.55, 8.36, 120.67 ppm; 3.32 A): 3 out of 10 assignments used, quality = 0.98: * HB3 LEU 109 + H GLU 110 OK 88 100 100 88 1.9-4.4 3.0/7357=53, 4.2=49...(8) HG LEU 109 + H GLU 110 OK 64 92 85 82 4.0-5.3 3.7/7357=43, 3021/4.2=27...(6) QB ALA 73 + H ALA 73 OK 45 45 100 100 2.0-2.2 2.9=100 HD3 LYS 88 - H GLN 89 poor 18 30 60 - 4.0-6.0 HB3 LEU 83 - H GLN 89 poor 13 52 60 43 2.0-6.9 11175/4.4=21, ~10582=7...(8) HD2 LYS 88 - H GLN 89 poor 6 30 20 - 3.2-6.0 HG LEU 12 - H ALA 73 far 0 49 0 - 5.0-5.6 HG13 ILE 77 - H ALA 73 far 0 59 0 - 5.9-8.3 HB3 LYS 84 - H GLN 89 far 0 27 0 - 7.0-11.7 HB2 ARG 66 - H ALA 73 far 0 40 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 7360 from nnoeabs.peaks (1.53, 8.36, 120.67 ppm; 3.32 A): 4 out of 9 assignments used, quality = 0.99: HB3 LEU 109 + H GLU 110 OK 81 92 100 88 1.9-4.4 3.0/7357=53, 4.2=49...(8) * HG LEU 109 + H GLU 110 OK 71 100 85 83 4.0-5.3 3.7/7357=43, 3021/4.2=29...(6) QB ALA 73 + H ALA 73 OK 65 65 100 100 2.0-2.2 2.9=100 HD3 LYS 88 + H GLN 89 OK 22 48 60 78 4.0-6.0 3.7/3423=24, 3.0/3434=23...(9) HB3 LEU 83 - H GLN 89 poor 11 42 60 44 2.0-6.9 11175/4.4=19, 3397/3.6=7...(8) HD2 LYS 88 - H GLN 89 poor 10 48 20 - 3.2-6.0 HG LEU 12 - H ALA 73 far 0 66 0 - 5.0-5.6 HG13 ILE 77 - H ALA 73 far 0 34 0 - 5.9-8.3 HB3 LYS 84 - H GLN 89 far 0 46 0 - 7.0-11.7 Violated in 0 structures by 0.00 A. Peak 7361 from nnoeabs.peaks (0.75, 8.36, 120.67 ppm; 4.17 A): 3 out of 9 assignments used, quality = 1.00: * QD2 LEU 109 + H GLU 110 OK 99 100 100 99 3.1-4.5 3028/7357=79...(6) QD1 ILE 23 + H ALA 73 OK 66 68 100 98 4.8-5.3 8919/3.0=63, 8057/2.9=62...(19) QG2 VAL 69 + H ALA 73 OK 50 51 100 98 4.6-4.9 8449/2.9=62, 3.2/9789=39...(16) QG2 ILE 90 - H GLN 89 poor 14 37 80 47 3.0-6.7 3549/4.6=21, 3.2/9486=15...(6) QD1 ILE 11 - H GLU 110 far 0 98 0 - 7.7-20.6 HG2 LYS 52 - H ALA 73 far 0 33 0 - 8.3-11.2 QG2 ILE 28 - H GLU 110 far 0 81 0 - 8.5-24.8 QG2 VAL 29 - H GLU 110 far 0 79 0 - 9.4-24.7 QD2 LEU 36 - H ALA 73 far 0 37 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 7362 from nnoeabs.peaks (0.84, 8.36, 120.67 ppm; 4.01 A): 3 out of 16 assignments used, quality = 1.00: * QD1 LEU 109 + H GLU 110 OK 99 100 100 99 2.4-5.1 3037/7358=76...(7) QD1 LEU 12 + H ALA 73 OK 67 67 100 100 3.0-3.9 8069/3.0=65, ~8078=41...(30) QG2 VAL 102 + H ALA 73 OK 67 68 100 99 3.9-5.0 10711/3.0=58, 2894=36...(17) QD2 LEU 17 - H GLU 110 far 10 100 10 - 3.9-18.7 QG2 VAL 25 - H ALA 73 far 3 67 5 - 5.5-8.6 QD1 LEU 51 - H ALA 73 far 3 61 5 - 5.4-7.4 QG2 ILE 23 - H ALA 73 far 2 34 5 - 5.4-6.0 QD1 LEU 17 - H GLU 110 far 0 100 0 - 6.1-19.6 HG LEU 15 - H GLU 110 far 0 100 0 - 6.5-17.3 QG1 VAL 103 - H GLU 110 far 0 77 0 - 6.9-18.9 HB2 LYS 84 - H GLN 89 far 0 52 0 - 7.3-11.9 QG2 ILE 11 - H ALA 73 far 0 65 0 - 7.7-8.6 QD1 ILE 67 - H ALA 73 far 0 32 0 - 7.9-9.7 QG1 VAL 103 - H ALA 73 far 0 45 0 - 8.0-10.5 QG2 ILE 11 - H GLU 110 far 0 99 0 - 8.1-21.2 HD2 LYS 98 - H GLN 89 far 0 38 0 - 9.7-15.0 Violated in 0 structures by 0.00 A. Peak 7363 from nnoeabs.peaks (4.13, 8.36, 120.67 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 110 + H GLU 110 OK 100 100 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 7364 from nnoeabs.peaks (1.89, 8.36, 120.67 ppm; 3.52 A): 3 out of 6 assignments used, quality = 1.00: * HB2 GLU 110 + H GLU 110 OK 100 100 100 100 3.3-3.9 3.6=90, 1.8/3057=57...(11) HB3 LEU 12 + H ALA 73 OK 45 47 100 94 4.6-5.0 3.1/8488=24, ~8078=19...(26) HB2 GLN 89 + H GLN 89 OK 29 32 100 91 2.3-4.0 4.0=68, 1.8/3508=45...(9) HG3 PRO 35 - H GLU 110 far 5 99 5 - 4.6-23.9 HB2 LEU 17 - H GLU 110 far 0 73 0 - 7.6-24.4 HB VAL 103 - H ALA 73 far 0 56 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 7365 from nnoeabs.peaks (1.83, 8.36, 120.67 ppm; 3.34 A): 3 out of 7 assignments used, quality = 0.99: * HB3 GLU 110 + H GLU 110 OK 99 100 100 99 2.1-3.5 3.6=78, 3067/7366=43...(11) HB2 GLN 89 + H GLN 89 OK 30 34 100 88 2.3-4.0 4.0=58, 1.8/3508=40...(11) HB3 LEU 12 + H ALA 73 OK 27 40 75 92 4.6-5.0 3.1/8488=22, 2326/3.0=20...(26) HB3 GLN 86 - H GLN 89 poor 18 52 35 - 4.6-6.4 HB VAL 76 - H ALA 73 far 3 60 5 - 4.8-6.7 HB2 LEU 17 - H GLU 110 far 0 77 0 - 7.6-24.4 HB ILE 67 - H ALA 73 far 0 60 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 7366 from nnoeabs.peaks (2.17, 8.36, 120.67 ppm; 3.96 A): 1 out of 6 assignments used, quality = 1.00: * HG2 GLU 110 + H GLU 110 OK 100 100 100 100 3.8-4.1 3064=80, 3047/2.9=72...(9) HG12 ILE 90 - H GLN 89 poor 12 34 35 - 3.8-7.9 HB2 PRO 35 - H GLU 110 far 5 94 5 - 4.1-24.8 HB3 GLU 94 - H GLN 89 far 0 47 0 - 6.2-15.7 HG2 GLU 94 - H GLN 89 far 0 44 0 - 6.8-13.6 HB VAL 102 - H ALA 73 far 0 52 0 - 7.1-8.1 Violated in 15 structures by 0.03 A. Peak 7367 from nnoeabs.peaks (2.09, 8.36, 120.67 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 110 + H GLU 110 OK 100 100 100 100 2.3-3.7 3071=100, 1.8/7366=83...(9) HG2 PRO 35 - H GLU 110 far 0 77 0 - 6.2-25.6 Violated in 0 structures by 0.00 A. Peak 7368 from nnoeabs.peaks (8.13, 8.36, 120.67 ppm; 4.50 A): 3 out of 4 assignments used, quality = 1.00: H LEU 109 + H GLU 110 OK 99 99 100 100 2.6-4.6 4.7=91, 3.0/7357=86...(8) * H HIS 111 + H GLU 110 OK 98 100 100 98 2.6-4.6 4.6=92, 4.7/3057=44...(6) H LEU 70 + H ALA 73 OK 33 33 100 99 4.6-4.9 3.0/2202=59, 3.6/9789=42...(12) H PHE 79 - H ALA 73 far 0 51 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 7369 from nnoeabs.peaks (8.13, 8.13, 119.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H HIS 111 + H HIS 111 OK 100 100 - 100 Peak 7371 from nnoeabs.peaks (4.13, 8.13, 119.55 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 110 + H HIS 111 OK 100 100 100 100 2.1-3.0 3.6=100 Violated in 0 structures by 0.00 A. Peak 7378 from nnoeabs.peaks (2.95, 8.13, 119.55 ppm; 5.41 A): 1 out of 3 assignments used, quality = 1.00: * HB3 HIS 111 + H HIS 111 OK 100 100 100 100 2.3-3.8 3.9=100 HD2 ARG 44 - H HIS 111 far 0 92 0 - 9.1-36.2 HD3 ARG 44 - H HIS 111 far 0 91 0 - 9.8-36.6 Violated in 0 structures by 0.00 A. Peak 7416 from nnoeabs.peaks (7.87, 7.87, 125.86 ppm; diagonal): 1 out of 1 assignment used, quality = 0.86: H ALA 47 + H ALA 47 OK 86 86 - 100 Peak 7418 from nnoeabs.peaks (4.53, 7.87, 125.86 ppm; 2.79 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 45 - H ALA 47 far 0 84 0 - 4.8-5.7 HA TYR 39 - H ALA 47 far 0 89 0 - 8.4-9.6 Violated in 20 structures by 2.45 A. Peak 7420 from nnoeabs.peaks (2.95, 7.87, 125.86 ppm; 3.07 A): 0 out of 3 assignments used, quality = 0.00: HD2 ARG 44 - H ALA 47 far 0 79 0 - 7.9-10.7 HD3 ARG 44 - H ALA 47 far 0 78 0 - 8.1-10.7 HE2 LYS 52 - H ALA 47 far 0 88 0 - 9.8-11.2 Violated in 20 structures by 5.11 A. Peak 7421 from nnoeabs.peaks (4.34, 7.87, 125.86 ppm; 3.31 A): 0 out of 0 assignments used, quality = 0.00: Peak 7422 from nnoeabs.peaks (3.07, 7.87, 125.86 ppm; 3.73 A): 0 out of 0 assignments used, quality = 0.00: Peak 7423 from nnoeabs.peaks (2.95, 7.87, 125.86 ppm; 3.18 A): 0 out of 3 assignments used, quality = 0.00: HD2 ARG 44 - H ALA 47 far 0 83 0 - 7.9-10.7 HD3 ARG 44 - H ALA 47 far 0 82 0 - 8.1-10.7 HE2 LYS 52 - H ALA 47 far 0 86 0 - 9.8-11.2 Violated in 20 structures by 5.01 A. Peak 7447 from nnoeabs.peaks (7.66, 7.66, 120.53 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H LYS 84 + H LYS 84 OK 100 100 - 100 H GLU 54 + H GLU 54 OK 76 76 - 100 H LEU 51 + H LEU 51 OK 25 25 - 100 Peak 7448 from nnoeabs.peaks (1.35, 7.66, 120.53 ppm; 3.84 A): 3 out of 5 assignments used, quality = 1.00: * HG LEU 83 + H LYS 84 OK 98 100 100 98 3.9-4.3 3.0/10558=53...(17) HG3 LYS 84 + H LYS 84 OK 86 87 100 99 2.2-4.6 3.0/3227=56, 5.1=44...(18) HD3 LYS 84 + H LYS 84 OK 77 92 85 99 4.0-5.8 3.8/3227=46, 3.8/7452=31...(19) HG3 LYS 88 - H LYS 84 far 0 77 0 - 6.1-8.6 HD3 LYS 58 - H GLU 54 far 0 86 0 - 6.4-9.1 Violated in 0 structures by 0.00 A. Peak 7449 from nnoeabs.peaks (0.56, 7.66, 120.53 ppm; 4.39 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 83 + H LYS 84 OK 100 100 100 100 4.3-4.9 10579/3.6=81, 4.9=70...(17) QD1 LEU 83 + H LYS 84 OK 59 59 100 100 4.4-4.9 4.9=70, 3.1/10558=66...(15) QD1 ILE 77 - H LEU 51 far 2 38 5 - 5.9-6.9 QD1 ILE 77 - H GLU 54 far 0 73 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 7450 from nnoeabs.peaks (0.60, 7.66, 120.53 ppm; 4.18 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 83 + H LYS 84 OK 99 100 100 99 4.4-4.9 4.9=61, 3.1/10558=60...(15) QD2 LEU 83 + H LYS 84 OK 59 59 100 99 4.3-4.9 4.9=61, 3.1/10558=60...(17) QD1 ILE 77 - H LEU 51 far 0 43 0 - 5.9-6.9 QD2 LEU 12 - H LEU 51 far 0 35 0 - 7.8-8.9 QD1 ILE 77 - H GLU 54 far 0 81 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 7451 from nnoeabs.peaks (3.81, 7.66, 120.53 ppm; 3.37 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 84 + H LYS 84 OK 100 100 100 100 2.8-2.8 2.9=100 HA TRP 80 + H LYS 84 OK 37 70 75 70 4.3-5.2 10980/4.5=19...(9) HB2 PHE 79 - H LYS 84 far 0 96 0 - 7.2-9.0 HA ALA 73 - H LEU 51 far 0 48 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 7452 from nnoeabs.peaks (0.84, 7.66, 120.53 ppm; 3.39 A): 3 out of 10 assignments used, quality = 0.99: * HB2 LYS 84 + H LYS 84 OK 97 100 100 97 2.1-3.6 4.0=60, 1.8/3227=55...(17) QD1 LEU 51 + H LEU 51 OK 40 41 100 97 1.8-4.3 4.6=41, 1483/2.9=39...(19) QD1 LEU 51 + H GLU 54 OK 31 78 45 89 3.8-5.7 3.9/1447=32...(13) QG2 VAL 25 - H LEU 51 far 2 47 5 - 4.9-6.5 QG2 VAL 25 - H GLU 54 far 0 86 0 - 5.2-6.7 QD1 LEU 12 - H LEU 51 far 0 47 0 - 5.5-6.6 QG2 ILE 23 - H LEU 51 far 0 26 0 - 7.1-7.6 QD1 ILE 67 - H GLU 54 far 0 50 0 - 8.0-11.4 QD1 LEU 12 - H GLU 54 far 0 87 0 - 8.1-8.7 QD1 ILE 67 - H LEU 51 far 0 25 0 - 8.6-12.2 Violated in 0 structures by 0.00 A. Peak 7453 from nnoeabs.peaks (1.52, 7.66, 120.53 ppm; 3.20 A): 3 out of 10 assignments used, quality = 0.98: * HB3 LYS 84 + H LYS 84 OK 94 100 100 94 2.1-3.1 3227=52, 1.8/7452=37...(19) HB3 LEU 83 + H LYS 84 OK 53 59 100 89 3.0-4.2 4.2=45, 3.1/10590=23...(13) HB3 LEU 51 + H LEU 51 OK 26 27 100 94 2.1-3.5 4.0=52, 1477/4.6=21...(18) HB3 LEU 51 - H GLU 54 far 0 56 0 - 5.0-5.9 QB ALA 73 - H LEU 51 far 0 47 0 - 5.8-6.5 HD2 LYS 88 - H LYS 84 far 0 100 0 - 6.4-9.4 HD3 LYS 88 - H LYS 84 far 0 100 0 - 6.6-9.2 HB3 LYS 58 - H GLU 54 far 0 54 0 - 8.0-9.6 QB ALA 73 - H GLU 54 far 0 87 0 - 8.6-9.2 HG LEU 12 - H LEU 51 far 0 46 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 7454 from nnoeabs.peaks (1.21, 7.66, 120.53 ppm; 3.88 A): 3 out of 8 assignments used, quality = 1.00: * HG2 LYS 84 + H LYS 84 OK 99 100 100 99 2.0-4.6 3.0/3227=57, 5.1=45...(17) HD2 LYS 84 + H LYS 84 OK 74 100 75 99 4.2-5.9 3.8/3227=47, 3.8/7452=32...(19) HB2 LEU 83 + H LYS 84 OK 73 73 100 99 2.7-4.2 4.2=80, 1.8/10558=68...(13) HD2 LYS 52 - H LEU 51 poor 9 24 40 - 4.9-5.9 HG2 LYS 88 - H LYS 84 far 0 99 0 - 5.8-7.1 HG13 ILE 23 - H LEU 51 far 0 38 0 - 6.2-6.9 HD2 LYS 52 - H GLU 54 far 0 49 0 - 6.5-7.6 HB2 LEU 12 - H LEU 51 far 0 36 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 7455 from nnoeabs.peaks (1.38, 7.66, 120.53 ppm; 3.90 A): 5 out of 7 assignments used, quality = 1.00: * HG3 LYS 84 + H LYS 84 OK 99 100 100 99 2.2-4.6 3.0/3227=57, 5.1=46...(18) HG LEU 83 + H LYS 84 OK 85 87 100 98 3.9-4.3 3.0/10558=55...(17) HD3 LYS 84 + H LYS 84 OK 84 100 85 99 4.0-5.8 3.8/3227=48, 3212/2.9=33...(19) HB3 LYS 52 + H GLU 54 OK 35 77 55 83 4.5-5.8 4.0/6654=42...(10) HB3 LYS 52 + H LEU 51 OK 31 40 95 82 4.7-5.6 6646/4.6=36, 4.7/6658=23...(11) HD3 LYS 58 - H GLU 54 far 0 83 0 - 6.4-9.1 HB2 LYS 88 - H LYS 84 far 0 96 0 - 7.4-8.6 Violated in 0 structures by 0.00 A. Peak 7456 from nnoeabs.peaks (1.20, 7.66, 120.53 ppm; 4.23 A): 3 out of 6 assignments used, quality = 1.00: HG2 LYS 84 + H LYS 84 OK 99 100 100 100 2.0-4.6 3.0/3227=66, 5.1=58...(17) * HD2 LYS 84 + H LYS 84 OK 80 100 80 100 4.2-5.9 3.8/3227=56, 3.8/7452=37...(19) HB2 LEU 83 + H LYS 84 OK 63 63 100 100 2.7-4.2 4.2=100 HG2 LYS 88 - H LYS 84 far 0 100 0 - 5.8-7.1 HG13 ILE 23 - H LEU 51 far 0 33 0 - 6.2-6.9 HB2 LEU 12 - H LEU 51 far 0 40 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 7457 from nnoeabs.peaks (1.37, 7.66, 120.53 ppm; 3.90 A): 5 out of 7 assignments used, quality = 1.00: HG3 LYS 84 + H LYS 84 OK 99 100 100 99 2.2-4.6 3.0/3227=57, 5.1=46...(18) HG LEU 83 + H LYS 84 OK 90 92 100 98 3.9-4.3 3.0/10558=55...(17) * HD3 LYS 84 + H LYS 84 OK 84 100 85 99 4.0-5.8 3.8/3227=48, 3212/2.9=33...(19) HB3 LYS 52 + H GLU 54 OK 32 72 55 82 4.5-5.8 4.0/6654=42, 4.7/6673=37...(10) HB3 LYS 52 + H LEU 51 OK 28 37 95 80 4.7-5.6 4.0/6637=32, 4.7/6658=23...(11) HD3 LYS 58 - H GLU 54 far 0 86 0 - 6.4-9.1 HB2 LYS 88 - H LYS 84 far 0 92 0 - 7.4-8.6 Violated in 0 structures by 0.00 A. Peak 7460 from nnoeabs.peaks (8.77, 7.66, 120.53 ppm; 3.61 A): 1 out of 4 assignments used, quality = 0.95: * H ASN 85 + H LYS 84 OK 95 100 100 95 2.6-2.7 7462=81, 7464/4.0=33...(8) H ILE 23 - H LEU 51 far 0 25 0 - 7.4-8.4 H ILE 90 - H LYS 84 far 0 92 0 - 7.8-11.3 H ALA 45 - H LEU 51 far 0 27 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 7461 from nnoeabs.peaks (8.77, 8.77, 119.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 85 + H ASN 85 OK 100 100 - 100 Peak 7462 from nnoeabs.peaks (7.66, 8.77, 119.80 ppm; 3.87 A): 1 out of 5 assignments used, quality = 1.00: * H LYS 84 + H ASN 85 OK 100 100 100 100 2.6-2.7 7460=100, 4.0/7464=38...(8) QD PHE 79 - H ASN 85 far 0 81 0 - 7.2-8.9 HD21 ASN 20 - H ALA 45 far 0 26 0 - 8.1-9.8 HE21 GLN 19 - H ASN 85 far 0 82 0 - 8.4-16.1 HE3 TRP 16 - H ASN 85 far 0 90 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 7463 from nnoeabs.peaks (3.81, 8.77, 119.80 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 84 + H ASN 85 OK 100 100 100 100 3.5-3.5 3.6=100 HA TRP 80 - H ASN 85 far 0 69 0 - 6.7-7.6 HB2 PHE 79 - H ASN 85 far 0 96 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 7464 from nnoeabs.peaks (0.84, 8.77, 119.80 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.99: * HB2 LYS 84 + H ASN 85 OK 99 100 100 99 2.7-4.3 4.7=91, 4.0/7460=64, 1.8/7465=57 QD1 LEU 17 - H ALA 45 far 0 35 0 - 6.3-9.0 QD1 LEU 51 - H ALA 45 far 0 29 0 - 8.0-11.6 QD2 LEU 17 - H ALA 45 far 0 35 0 - 8.5-11.6 Violated in 0 structures by 0.00 A. Peak 7465 from nnoeabs.peaks (1.52, 8.77, 119.80 ppm; 4.24 A): 2 out of 4 assignments used, quality = 0.98: * HB3 LYS 84 + H ASN 85 OK 97 100 100 97 2.7-4.1 4.7=76, 1.8/7464=70...(4) HB3 LEU 83 + H ASN 85 OK 48 59 100 80 5.0-5.7 4.2/7460=55...(5) HD2 LYS 88 - H ASN 85 far 0 100 0 - 6.4-9.2 HD3 LYS 88 - H ASN 85 far 0 100 0 - 6.6-8.7 Violated in 0 structures by 0.00 A. Peak 7472 from nnoeabs.peaks (4.36, 8.77, 119.80 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 85 + H ASN 85 OK 100 100 100 100 2.9-2.9 2.9=100 HA ASN 78 - H ASN 85 far 0 90 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 7473 from nnoeabs.peaks (2.90, 8.77, 119.80 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 85 + H ASN 85 OK 100 100 100 100 2.5-3.7 3311=100, 7493/7491=46...(4) HE2 LYS 88 - H ASN 85 far 0 92 0 - 7.9-9.7 HE3 LYS 88 - H ASN 85 far 0 96 0 - 8.1-9.7 Violated in 0 structures by 0.00 A. Peak 7474 from nnoeabs.peaks (3.19, 8.77, 119.80 ppm; 4.00 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASN 85 + H ASN 85 OK 100 100 100 100 2.9-3.8 4.0=100 HB2 TRP 42 - H ALA 45 poor 18 30 100 62 3.4-4.2 3.0/9240=24...(7) HB3 TRP 42 - H ALA 45 poor 17 30 100 59 4.0-4.8 3.0/9240=24...(6) HB3 ASP 46 - H ALA 45 far 1 29 5 - 5.1-7.1 Violated in 0 structures by 0.00 A. Peak 7477 from nnoeabs.peaks (7.56, 8.77, 119.80 ppm; 3.80 A): 2 out of 4 assignments used, quality = 1.00: * H GLN 86 + H ASN 85 OK 100 100 100 100 2.0-2.2 7491=100, 7493/3311=40...(9) H LEU 83 + H ASN 85 OK 53 65 100 81 4.2-4.5 3.6/10391=43...(8) HD22 ASN 87 - H ASN 85 far 0 98 0 - 6.7-7.3 H GLN 49 - H ALA 45 far 0 33 0 - 7.6-8.7 Violated in 0 structures by 0.00 A. Peak 7478 from nnoeabs.peaks (7.21, 7.21, 111.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 85 + HD21 ASN 85 OK 100 100 - 100 Peak 7481 from nnoeabs.peaks (2.90, 7.21, 111.36 ppm; 4.14 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASN 85 + HD21 ASN 85 OK 100 100 100 100 2.3-4.0 3.5=100 HE2 LYS 88 - HD21 ASN 85 far 0 92 0 - 8.3-11.8 HB3 ASN 78 - HD21 ASN 85 far 0 100 0 - 8.4-10.8 HE3 LYS 88 - HD21 ASN 85 far 0 96 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 7482 from nnoeabs.peaks (3.19, 7.21, 111.36 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 85 + HD21 ASN 85 OK 100 100 100 100 3.4-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 7483 from nnoeabs.peaks (7.98, 7.21, 111.36 ppm; 3.02 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 85 + HD21 ASN 85 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 7484 from nnoeabs.peaks (7.98, 7.98, 111.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 85 + HD22 ASN 85 OK 100 100 - 100 Peak 7487 from nnoeabs.peaks (2.90, 7.98, 111.36 ppm; 3.85 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASN 85 + HD22 ASN 85 OK 100 100 100 100 2.1-3.5 3.5=100 HE2 LYS 88 - HD22 ASN 85 far 0 92 0 - 8.7-12.5 HB3 ASN 78 - HD22 ASN 85 far 0 100 0 - 9.0-11.4 HE3 LYS 88 - HD22 ASN 85 far 0 96 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 7488 from nnoeabs.peaks (3.19, 7.98, 111.36 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 85 + HD22 ASN 85 OK 100 100 100 100 2.1-4.1 3.5=100 Violated in 1 structures by 0.00 A. Peak 7489 from nnoeabs.peaks (7.21, 7.98, 111.36 ppm; 2.94 A): 1 out of 3 assignments used, quality = 1.00: * HD21 ASN 85 + HD22 ASN 85 OK 100 100 100 100 1.7-1.7 1.7=100 HZ3 TRP 80 - HD22 ASN 85 far 0 100 0 - 7.6-10.0 HZ PHE 79 - HD22 ASN 85 far 0 61 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 7490 from nnoeabs.peaks (7.56, 7.56, 116.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 86 + H GLN 86 OK 100 100 - 100 Peak 7491 from nnoeabs.peaks (8.77, 7.56, 116.39 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.96: * H ASN 85 + H GLN 86 OK 96 100 100 96 2.0-2.2 7477=61, 3311/7493=39...(9) H ILE 90 - H GLN 86 far 0 92 0 - 8.3-11.5 Violated in 0 structures by 0.00 A. Peak 7492 from nnoeabs.peaks (4.36, 7.56, 116.39 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 85 + H GLN 86 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 7493 from nnoeabs.peaks (2.90, 7.56, 116.39 ppm; 4.28 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 85 + H GLN 86 OK 100 100 100 100 2.7-4.3 4.4=92, 1.8/7494=79...(8) HE2 LYS 88 - H GLN 86 far 0 92 0 - 6.1-8.0 HE3 LYS 88 - H GLN 86 far 0 96 0 - 6.2-7.8 Violated in 1 structures by 0.00 A. Peak 7494 from nnoeabs.peaks (3.19, 7.56, 116.39 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.99: * HB3 ASN 85 + H GLN 86 OK 99 100 100 99 3.4-4.2 4.4=86, 1.8/7493=74...(4) Violated in 1 structures by 0.00 A. Peak 7497 from nnoeabs.peaks (4.31, 7.56, 116.39 ppm; 3.14 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 86 + H GLN 86 OK 100 100 100 100 2.9-2.9 3.0=100 HA ASN 87 - H GLN 86 far 0 82 0 - 4.7-4.8 Violated in 0 structures by 0.00 A. Peak 7498 from nnoeabs.peaks (2.27, 7.56, 116.39 ppm; 3.27 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLN 86 + H GLN 86 OK 99 100 100 99 2.7-3.6 1.8/7499=68, 4.0=55...(17) HG2 GLN 86 + H GLN 86 OK 92 92 100 100 3.1-3.4 1.8/7501=66, 3352=64...(17) HG3 GLN 89 - H GLN 86 far 0 79 0 - 5.3-12.1 HG2 GLN 89 - H GLN 86 far 0 93 0 - 5.8-10.6 Violated in 0 structures by 0.00 A. Peak 7499 from nnoeabs.peaks (1.83, 7.56, 116.39 ppm; 3.34 A): 1 out of 2 assignments used, quality = 0.99: * HB3 GLN 86 + H GLN 86 OK 99 100 100 99 2.5-3.6 4.0=59, 3.0/7501=51...(18) HB2 GLN 89 - H GLN 86 far 0 82 0 - 6.7-11.1 Violated in 1 structures by 0.01 A. Peak 7500 from nnoeabs.peaks (2.29, 7.56, 116.39 ppm; 3.17 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLN 86 + H GLN 86 OK 99 100 100 99 3.1-3.4 3352=64, 1.8/7501=62...(17) HB2 GLN 86 + H GLN 86 OK 91 92 100 99 2.7-3.6 1.8/7499=65, 4.0=51...(17) HG2 GLN 89 - H GLN 86 far 0 59 0 - 5.8-10.6 Violated in 0 structures by 0.00 A. Peak 7501 from nnoeabs.peaks (2.50, 7.56, 116.39 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 86 + H GLN 86 OK 100 100 100 100 1.9-2.2 1.8/3352=64, 3330/3.0=57...(17) HG3 GLN 81 - H GLN 86 far 0 99 0 - 7.2-9.8 Violated in 0 structures by 0.00 A. Peak 7503 from nnoeabs.peaks (7.27, 7.56, 116.39 ppm; 5.03 A): 1 out of 4 assignments used, quality = 1.00: * HE22 GLN 86 + H GLN 86 OK 100 100 100 100 3.4-3.9 7519/7501=89...(9) QE PHE 79 - H GLN 86 far 0 70 0 - 7.1-8.8 HE3 TRP 80 - H GLN 86 far 0 79 0 - 7.5-10.2 HZ PHE 79 - H GLN 86 far 0 88 0 - 7.8-9.8 Violated in 0 structures by 0.00 A. Peak 7504 from nnoeabs.peaks (8.09, 7.56, 116.39 ppm; 3.15 A): 1 out of 1 assignment used, quality = 0.95: * H ASN 87 + H GLN 86 OK 95 100 100 95 2.4-2.5 7522=53, 7525/7499=30...(9) Violated in 0 structures by 0.00 A. Peak 7505 from nnoeabs.peaks (6.76, 6.76, 112.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE21 GLN 86 + HE21 GLN 86 OK 100 100 - 100 HE21 GLN 89 + HE21 GLN 89 OK 42 42 - 100 Peak 7506 from nnoeabs.peaks (7.56, 6.76, 112.58 ppm; 3.52 A): 1 out of 7 assignments used, quality = 0.59: H LEU 83 + HE21 GLN 86 OK 59 65 100 90 3.7-3.8 3.0/10138=37...(10) ! H GLN 86 - HE21 GLN 86 far 15 100 15 - 4.9-5.4 H GLN 86 - HE21 GLN 89 far 0 55 0 - 5.6-13.1 HD22 ASN 87 - HE21 GLN 89 far 0 52 0 - 5.8-13.7 H LEU 83 - HE21 GLN 89 far 0 29 0 - 6.0-12.9 H ALA 95 - HE21 GLN 86 far 0 88 0 - 6.8-15.8 H ALA 95 - HE21 GLN 89 far 0 43 0 - 7.9-15.4 Violated in 20 structures by 0.24 A. Peak 7508 from nnoeabs.peaks (2.27, 6.76, 112.58 ppm; 3.54 A): 4 out of 11 assignments used, quality = 1.00: * HB2 GLN 86 + HE21 GLN 86 OK 99 100 100 99 3.7-4.5 3.0/7511=60, 4.6=47...(16) HG2 GLN 86 + HE21 GLN 86 OK 92 92 100 100 4.0-4.1 3.5=100 HG2 GLN 89 + HE21 GLN 89 OK 46 46 100 100 2.1-3.6 3.5=100 HG3 GLN 89 + HE21 GLN 89 OK 37 37 100 100 2.1-3.6 3.5=100 HG3 GLU 94 - HE21 GLN 89 far 3 51 5 - 4.6-17.4 HB2 GLN 86 - HE21 GLN 89 far 0 55 0 - 7.3-11.9 HG2 GLN 89 - HE21 GLN 86 far 0 93 0 - 7.5-11.4 HG3 GLN 89 - HE21 GLN 86 far 0 79 0 - 7.6-13.0 HB2 GLN 19 - HE21 GLN 89 far 0 55 0 - 7.9-18.7 HG2 GLN 86 - HE21 GLN 89 far 0 45 0 - 8.3-14.0 HG3 GLU 94 - HE21 GLN 86 far 0 98 0 - 8.4-16.9 Violated in 0 structures by 0.00 A. Peak 7509 from nnoeabs.peaks (1.83, 6.76, 112.58 ppm; 4.55 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLN 86 + HE21 GLN 86 OK 100 100 100 100 3.5-4.4 4.6=100 HB2 GLN 89 + HE21 GLN 89 OK 39 39 100 100 2.1-4.6 4.5=100 HB3 GLN 86 - HE21 GLN 89 far 3 55 5 - 5.9-11.1 HB2 LEU 17 - HE21 GLN 89 far 0 39 0 - 6.8-18.4 HB2 GLN 89 - HE21 GLN 86 far 0 82 0 - 8.5-12.3 Violated in 0 structures by 0.00 A. Peak 7510 from nnoeabs.peaks (2.29, 6.76, 112.58 ppm; 3.36 A): 3 out of 9 assignments used, quality = 1.00: * HG2 GLN 86 + HE21 GLN 86 OK 100 100 100 100 4.0-4.1 3.5=87, 1.8/7511=74...(15) HB2 GLN 86 + HE21 GLN 86 OK 90 92 100 98 3.7-4.5 3.0/7511=55, 4.6=40...(16) HG2 GLN 89 + HE21 GLN 89 OK 24 26 100 94 2.1-3.6 3.5=90, 3512/4.5=10...(9) HG3 GLU 94 - HE21 GLN 89 far 2 33 5 - 4.6-17.4 HB2 GLN 86 - HE21 GLN 89 far 0 45 0 - 7.3-11.9 HG2 GLN 89 - HE21 GLN 86 far 0 59 0 - 7.5-11.4 HB2 GLN 19 - HE21 GLN 89 far 0 43 0 - 7.9-18.7 HG2 GLN 86 - HE21 GLN 89 far 0 55 0 - 8.3-14.0 HG3 GLU 94 - HE21 GLN 86 far 0 73 0 - 8.4-16.9 Violated in 0 structures by 0.00 A. Peak 7511 from nnoeabs.peaks (2.50, 6.76, 112.58 ppm; 3.25 A): 1 out of 4 assignments used, quality = 0.99: * HG3 GLN 86 + HE21 GLN 86 OK 99 100 100 99 3.4-3.6 3.5=78, 7519/1.7=71...(13) HG3 GLN 86 - HE21 GLN 89 far 0 55 0 - 7.1-13.5 HG3 GLN 81 - HE21 GLN 89 far 0 53 0 - 8.1-19.3 HG3 GLN 81 - HE21 GLN 86 far 0 99 0 - 8.2-10.1 Violated in 20 structures by 0.26 A. Peak 7512 from nnoeabs.peaks (7.27, 6.76, 112.58 ppm; 2.40 A): 1 out of 12 assignments used, quality = 1.00: * HE22 GLN 86 + HE21 GLN 86 OK 100 100 100 100 1.7-1.7 1.7=100 QE PHE 79 - HE21 GLN 86 lone 7 70 80 12 2.2-4.3 10587/10583=6...(4) HZ PHE 79 - HE21 GLN 86 lone 1 88 25 7 3.1-6.0 10587/10583=3...(3) HE3 TRP 80 - HE21 GLN 89 far 0 37 0 - 6.0-17.1 H ASN 20 - HE21 GLN 89 far 0 26 0 - 6.1-18.1 HE22 GLN 86 - HE21 GLN 89 far 0 55 0 - 7.1-12.5 HE3 TRP 80 - HE21 GLN 86 far 0 79 0 - 8.2-10.6 QE PHE 79 - HE21 GLN 89 far 0 31 0 - 8.6-12.6 QD PHE 99 - HE21 GLN 86 far 0 79 0 - 8.9-11.1 QE PHE 104 - HE21 GLN 89 far 0 26 0 - 9.0-15.0 HZ PHE 79 - HE21 GLN 89 far 0 43 0 - 9.2-14.2 QE PHE 104 - HE21 GLN 86 far 0 59 0 - 9.3-13.4 Violated in 0 structures by 0.00 A. Peak 7513 from nnoeabs.peaks (7.27, 7.27, 112.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 86 + HE22 GLN 86 OK 100 100 - 100 Peak 7515 from nnoeabs.peaks (4.31, 7.27, 112.58 ppm; 4.91 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 86 + HE22 GLN 86 OK 100 100 100 100 4.8-5.2 3330/7519=89...(10) HA ASN 87 - HE22 GLN 86 far 0 82 0 - 6.5-8.1 Violated in 18 structures by 0.15 A. Peak 7516 from nnoeabs.peaks (2.27, 7.27, 112.58 ppm; 3.62 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLN 86 + HE22 GLN 86 OK 99 100 100 99 2.7-4.2 3.0/7519=63, 4.6=50...(14) HG2 GLN 86 + HE22 GLN 86 OK 92 92 100 100 3.3-3.6 3.5=100 HG3 GLN 89 - HE22 GLN 86 far 0 79 0 - 6.1-12.6 HG2 GLN 89 - HE22 GLN 86 far 0 93 0 - 6.2-11.0 HG3 GLU 94 - HE22 GLN 86 far 0 98 0 - 9.3-17.5 Violated in 0 structures by 0.00 A. Peak 7517 from nnoeabs.peaks (1.83, 7.27, 112.58 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 86 + HE22 GLN 86 OK 100 100 100 100 2.1-3.8 4.6=100 HB2 GLN 89 - HE22 GLN 86 far 0 82 0 - 7.4-12.1 Violated in 0 structures by 0.00 A. Peak 7518 from nnoeabs.peaks (2.29, 7.27, 112.58 ppm; 3.36 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLN 86 + HE22 GLN 86 OK 100 100 100 100 3.3-3.6 3.5=87, 1.8/7519=75...(18) HB2 GLN 86 + HE22 GLN 86 OK 89 92 100 97 2.7-4.2 3.0/7519=55, 4.6=40...(14) HG2 GLN 89 - HE22 GLN 86 far 0 59 0 - 6.2-11.0 HG3 GLU 94 - HE22 GLN 86 far 0 73 0 - 9.3-17.5 Violated in 0 structures by 0.00 A. Peak 7519 from nnoeabs.peaks (2.50, 7.27, 112.58 ppm; 3.23 A): 1 out of 2 assignments used, quality = 0.99: * HG3 GLN 86 + HE22 GLN 86 OK 99 100 100 99 2.1-2.6 3.5=77, 7511/1.7=70...(14) HG3 GLN 81 - HE22 GLN 86 far 0 99 0 - 7.2-9.3 Violated in 0 structures by 0.00 A. Peak 7520 from nnoeabs.peaks (6.76, 7.27, 112.58 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 86 + HE22 GLN 86 OK 100 100 100 100 1.7-1.7 1.7=100 HE21 GLN 89 - HE22 GLN 86 far 0 87 0 - 7.1-12.5 Violated in 0 structures by 0.00 A. Peak 7521 from nnoeabs.peaks (8.09, 8.09, 117.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 87 + H ASN 87 OK 100 100 - 100 Peak 7522 from nnoeabs.peaks (7.56, 8.09, 117.37 ppm; 3.15 A): 2 out of 3 assignments used, quality = 1.00: * H GLN 86 + H ASN 87 OK 100 100 100 100 2.4-2.5 7504=100, 3.0/7523=29...(9) HD22 ASN 87 + H ASN 87 OK 88 99 100 89 4.2-4.5 7545/3377=44...(6) H LEU 83 - H ASN 87 far 0 65 0 - 5.7-6.7 Violated in 0 structures by 0.00 A. Peak 7523 from nnoeabs.peaks (4.31, 8.09, 117.37 ppm; 2.81 A): 2 out of 2 assignments used, quality = 0.99: * HA GLN 86 + H ASN 87 OK 92 100 100 92 3.3-3.4 3.6=49, 3.0/7504=39...(11) HA ASN 87 + H ASN 87 OK 82 82 100 99 2.3-2.3 2.9=88, 3376/7549=40...(13) Violated in 0 structures by 0.00 A. Peak 7524 from nnoeabs.peaks (2.27, 8.09, 117.37 ppm; 4.33 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLN 86 + H ASN 87 OK 100 100 100 100 3.1-4.3 3342=96, 1.8/7525=77...(10) HG2 GLN 86 + H ASN 87 OK 92 92 100 100 5.0-5.1 3360=79, 1.8/3369=72...(9) HG3 GLN 89 - H ASN 87 poor 20 79 25 - 4.4-10.5 HG2 GLN 89 - H ASN 87 lone 4 93 30 15 4.4-8.8 10069/7549=11, 3360=3 HB2 GLN 19 - H ASN 87 far 0 100 0 - 8.9-15.2 Violated in 0 structures by 0.00 A. Peak 7525 from nnoeabs.peaks (1.83, 8.09, 117.37 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 86 + H ASN 87 OK 100 100 100 100 3.1-4.2 4.6=82, 7499/7504=77...(10) HB2 GLN 89 - H ASN 87 far 8 82 10 - 5.0-9.5 Violated in 0 structures by 0.00 A. Peak 7526 from nnoeabs.peaks (2.29, 8.09, 117.37 ppm; 4.28 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLN 86 + H ASN 87 OK 100 100 100 100 5.0-5.1 3360=83, 1.8/3369=70...(9) HB2 GLN 86 + H ASN 87 OK 92 92 100 100 3.1-4.3 3342=85, 1.8/7525=76...(10) HG2 GLN 89 - H ASN 87 poor 18 59 30 - 4.4-8.8 HB2 GLN 19 - H ASN 87 far 0 88 0 - 8.9-15.2 Violated in 0 structures by 0.00 A. Peak 7527 from nnoeabs.peaks (2.50, 8.09, 117.37 ppm; 5.19 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 86 + H ASN 87 OK 100 100 100 100 4.1-4.5 4.9=100 HG3 GLN 81 - H ASN 87 far 0 99 0 - 8.8-11.4 Violated in 0 structures by 0.00 A. Peak 7530 from nnoeabs.peaks (4.28, 8.09, 117.37 ppm; 2.67 A): 2 out of 2 assignments used, quality = 1.00: * HA ASN 87 + H ASN 87 OK 99 100 100 99 2.3-2.3 3370=91, 3376/7549=44...(13) HA GLN 86 + H ASN 87 OK 73 82 100 89 3.3-3.4 3.6=42, 3.0/7504=35...(11) Violated in 0 structures by 0.00 A. Peak 7531 from nnoeabs.peaks (2.69, 8.09, 117.37 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 87 + H ASN 87 OK 100 100 100 100 3.1-3.2 3377=100, 1.8/3384=71...(8) HB2 ASP 82 - H ASN 87 far 0 98 0 - 6.8-8.9 HE2 LYS 84 - H ASN 87 far 0 100 0 - 7.7-9.4 Violated in 0 structures by 0.00 A. Peak 7532 from nnoeabs.peaks (3.11, 8.09, 117.37 ppm; 3.59 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 87 + H ASN 87 OK 100 100 100 100 4.0-4.1 3384=100, 1.8/3377=82...(9) Violated in 20 structures by 0.46 A. Peak 7535 from nnoeabs.peaks (8.04, 8.09, 117.37 ppm; 2.65 A): 1 out of 1 assignment used, quality = 0.85: * H LYS 88 + H ASN 87 OK 85 100 100 85 2.6-2.7 3376/2.9=39...(11) Violated in 7 structures by 0.01 A. Peak 7536 from nnoeabs.peaks (6.82, 6.82, 112.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 87 + HD21 ASN 87 OK 100 100 - 100 Peak 7537 from nnoeabs.peaks (8.09, 6.82, 112.57 ppm; 4.94 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 87 + HD21 ASN 87 OK 100 100 100 100 5.1-5.2 3377/7539=87...(7) Violated in 20 structures by 0.20 A. Peak 7538 from nnoeabs.peaks (4.28, 6.82, 112.57 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 87 + HD21 ASN 87 OK 100 100 100 100 4.1-4.3 4.4=100 HA GLN 86 - HD21 ASN 87 far 0 82 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 7539 from nnoeabs.peaks (2.69, 6.82, 112.57 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 87 + HD21 ASN 87 OK 100 100 100 100 3.4-3.4 3.5=95, 7545/1.7=79...(8) HE2 LYS 84 - HD21 ASN 87 far 0 100 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 7540 from nnoeabs.peaks (3.11, 6.82, 112.57 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 87 + HD21 ASN 87 OK 100 100 100 100 3.9-4.0 3.5=94, 7546/1.7=78...(9) Violated in 20 structures by 0.48 A. Peak 7541 from nnoeabs.peaks (7.55, 6.82, 112.57 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 87 + HD21 ASN 87 OK 100 100 100 100 1.7-1.7 1.7=100 H GLN 86 - HD21 ASN 87 far 0 99 0 - 7.0-7.3 Violated in 0 structures by 0.00 A. Peak 7542 from nnoeabs.peaks (7.55, 7.55, 112.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 87 + HD22 ASN 87 OK 100 100 - 100 Peak 7543 from nnoeabs.peaks (8.09, 7.55, 112.57 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 87 + HD22 ASN 87 OK 100 100 100 100 4.2-4.5 3377/7545=85...(6) Violated in 0 structures by 0.00 A. Peak 7544 from nnoeabs.peaks (4.28, 7.55, 112.57 ppm; 4.28 A): 2 out of 2 assignments used, quality = 1.00: * HA ASN 87 + HD22 ASN 87 OK 100 100 100 100 3.7-4.1 4.4=91, 3385/7546=81...(7) HA GLN 86 + HD22 ASN 87 OK 51 82 100 62 4.9-5.6 3.6/7543=49, 3378/7545=25 Violated in 0 structures by 0.00 A. Peak 7545 from nnoeabs.peaks (2.69, 7.55, 112.57 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 87 + HD22 ASN 87 OK 100 100 100 100 2.1-2.1 3382=86, 1.8/7546=70...(7) HE2 LYS 84 - HD22 ASN 87 far 0 100 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 7546 from nnoeabs.peaks (3.11, 7.55, 112.57 ppm; 3.22 A): 1 out of 1 assignment used, quality = 0.99: * HB3 ASN 87 + HD22 ASN 87 OK 99 100 100 99 3.1-3.3 3.5=77, 1.8/7545=70...(6) Violated in 10 structures by 0.01 A. Peak 7547 from nnoeabs.peaks (6.82, 7.55, 112.57 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 87 + HD22 ASN 87 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 7548 from nnoeabs.peaks (8.04, 8.04, 118.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 88 + H LYS 88 OK 100 100 - 100 Peak 7549 from nnoeabs.peaks (8.09, 8.04, 118.59 ppm; 2.60 A): 1 out of 1 assignment used, quality = 0.84: * H ASN 87 + H LYS 88 OK 84 100 100 84 2.6-2.7 2.9/3376=37...(11) Violated in 19 structures by 0.04 A. Peak 7550 from nnoeabs.peaks (4.28, 8.04, 118.59 ppm; 3.25 A): 2 out of 2 assignments used, quality = 1.00: * HA ASN 87 + H LYS 88 OK 100 100 100 100 3.0-3.2 3376=100, 3370/7549=67...(9) HA GLN 86 + H LYS 88 OK 63 82 100 77 4.2-4.2 3.6/7549=50...(6) Violated in 0 structures by 0.00 A. Peak 7551 from nnoeabs.peaks (2.69, 8.04, 118.59 ppm; 4.64 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 87 + H LYS 88 OK 100 100 100 100 3.9-4.2 4.3=100 HB2 ASP 82 - H LYS 88 far 0 98 0 - 6.4-9.1 HE2 LYS 84 - H LYS 88 far 0 100 0 - 8.7-10.9 Violated in 0 structures by 0.00 A. Peak 7552 from nnoeabs.peaks (3.11, 8.04, 118.59 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 87 + H LYS 88 OK 100 100 100 100 3.9-4.2 4.3=100 HB2 TRP 16 - H LYS 88 far 0 84 0 - 8.4-13.8 Violated in 0 structures by 0.00 A. Peak 7555 from nnoeabs.peaks (4.50, 8.04, 118.59 ppm; 4.01 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 88 + H LYS 88 OK 100 100 100 100 2.7-2.9 3.0=100 HA GLN 89 + H LYS 88 OK 55 100 60 92 4.9-5.8 2.9/7566=49, ~3401=30...(12) HA GLN 19 - H LYS 88 far 0 100 0 - 8.6-13.8 Violated in 0 structures by 0.00 A. Peak 7556 from nnoeabs.peaks (1.39, 8.04, 118.59 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 88 + H LYS 88 OK 100 100 100 100 3.3-3.6 3402=77, 1.8/3413=71...(20) HD3 LYS 84 - H LYS 88 far 0 92 0 - 6.8-10.4 HG3 LYS 84 - H LYS 88 far 0 96 0 - 7.3-8.7 Violated in 19 structures by 0.08 A. Peak 7557 from nnoeabs.peaks (1.69, 8.04, 118.59 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 88 + H LYS 88 OK 100 100 100 100 2.4-3.6 3413=100, 1.8/7556=80...(22) Violated in 0 structures by 0.00 A. Peak 7558 from nnoeabs.peaks (1.20, 8.04, 118.59 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 88 + H LYS 88 OK 100 100 100 100 2.0-2.5 3424=98, 1.8/7559=85...(25) HG2 LYS 84 - H LYS 88 far 0 99 0 - 7.2-9.3 HD2 LYS 84 - H LYS 88 far 0 100 0 - 8.4-10.5 Violated in 0 structures by 0.00 A. Peak 7559 from nnoeabs.peaks (1.32, 8.04, 118.59 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 88 + H LYS 88 OK 100 100 100 100 2.3-3.6 3435=82, 3437/7556=66...(23) HG LEU 83 - H LYS 88 far 0 77 0 - 5.6-6.5 Violated in 0 structures by 0.00 A. Peak 7560 from nnoeabs.peaks (1.52, 8.04, 118.59 ppm; 4.66 A): 3 out of 4 assignments used, quality = 1.00: HD3 LYS 88 + H LYS 88 OK 100 100 100 100 3.9-4.7 3.0/7559=81, 3.0/7558=75...(27) * HD2 LYS 88 + H LYS 88 OK 100 100 100 100 3.9-4.7 3.0/7559=81, 3.0/7558=75...(27) HB3 LEU 83 + H LYS 88 OK 65 65 100 99 3.0-4.9 3.1/10594=73...(14) HB3 LYS 84 - H LYS 88 far 0 100 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 7561 from nnoeabs.peaks (1.52, 8.04, 118.59 ppm; 4.66 A): 3 out of 4 assignments used, quality = 1.00: * HD3 LYS 88 + H LYS 88 OK 100 100 100 100 3.9-4.7 3.0/7559=81, 3.0/7558=75...(27) HD2 LYS 88 + H LYS 88 OK 100 100 100 100 3.9-4.7 3.0/7559=81, 3.0/7558=75...(27) HB3 LEU 83 + H LYS 88 OK 65 65 100 99 3.0-4.9 3.1/10594=73...(14) HB3 LYS 84 - H LYS 88 far 0 100 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 7564 from nnoeabs.peaks (8.32, 8.04, 118.59 ppm; 5.25 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 89 + H LYS 88 OK 100 100 100 100 2.5-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 7565 from nnoeabs.peaks (8.32, 8.32, 121.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLN 89 + H GLN 89 OK 100 100 - 100 H GLU 110 + H GLU 110 OK 32 32 - 100 Peak 7566 from nnoeabs.peaks (8.04, 8.32, 121.01 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 88 + H GLN 89 OK 100 100 100 100 2.5-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 7567 from nnoeabs.peaks (4.50, 8.32, 121.01 ppm; 3.11 A): 2 out of 5 assignments used, quality = 1.00: HA GLN 89 + H GLN 89 OK 100 100 100 100 2.3-2.9 2.9=100 * HA LYS 88 + H GLN 89 OK 97 100 100 97 2.4-3.6 3401=79, 3.0/7569=35...(16) HA SER 107 - H GLU 110 far 0 46 0 - 5.3-10.4 HA GLN 19 - H GLN 89 far 0 100 0 - 7.7-14.8 HA TYR 39 - H GLU 110 far 0 38 0 - 9.3-23.6 Violated in 0 structures by 0.00 A. Peak 7568 from nnoeabs.peaks (1.39, 8.32, 121.01 ppm; 4.50 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 88 + H GLN 89 OK 100 100 100 100 1.9-4.3 4.4=100 HG3 LYS 84 - H GLN 89 far 0 96 0 - 6.2-12.4 HG LEU 17 - H GLU 110 far 0 51 0 - 6.4-21.6 HD3 LYS 84 - H GLN 89 far 0 92 0 - 6.8-13.7 Violated in 0 structures by 0.00 A. Peak 7569 from nnoeabs.peaks (1.69, 8.32, 121.01 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 88 + H GLN 89 OK 100 100 100 100 1.9-3.6 3423=96, 3.0/3401=71...(14) Violated in 0 structures by 0.00 A. Peak 7570 from nnoeabs.peaks (1.20, 8.32, 121.01 ppm; 4.60 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 88 + H GLN 89 OK 100 100 100 100 3.7-4.8 3434=97, 3395/3401=77...(12) HB3 LEU 15 - H GLU 110 far 2 36 5 - 5.9-19.7 HG2 LYS 84 - H GLN 89 far 0 99 0 - 7.7-12.6 HD2 LYS 84 - H GLN 89 far 0 100 0 - 7.7-12.8 Violated in 7 structures by 0.03 A. Peak 7571 from nnoeabs.peaks (1.32, 8.32, 121.01 ppm; 4.65 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 88 + H GLN 89 OK 100 100 100 100 3.7-5.2 3445=84, 1.8/7570=80...(12) HG LEU 83 + H GLN 89 OK 23 77 50 58 4.6-8.5 3418/7569=22, ~10582=19...(7) QB ALA 93 - H GLN 89 far 0 99 0 - 7.8-11.9 HB3 LYS 98 - H GLN 89 far 0 99 0 - 9.2-12.6 HB2 LYS 13 - H GLU 110 far 0 48 0 - 9.9-22.6 Violated in 6 structures by 0.01 A. Peak 7572 from nnoeabs.peaks (1.52, 8.32, 121.01 ppm; 4.14 A): 5 out of 6 assignments used, quality = 0.98: HD3 LYS 88 + H GLN 89 OK 78 100 80 98 4.0-6.0 3.7/7569=53, 3.0/7570=53...(9) * HD2 LYS 88 + H GLN 89 OK 59 100 60 98 3.2-6.0 3.7/7569=53, 3.0/7570=53...(9) HG LEU 109 + H GLU 110 OK 43 48 100 91 4.0-5.3 3.7/3002=47, 3021/4.2=45...(6) HB3 LEU 83 + H GLN 89 OK 40 65 90 67 2.0-6.9 11175/7569=24...(10) HB3 LEU 109 + H GLU 110 OK 29 30 100 99 1.9-4.4 4.2=95, 3.0/3002=55...(8) HB3 LYS 84 - H GLN 89 far 0 100 0 - 7.0-11.7 Violated in 0 structures by 0.00 A. Peak 7573 from nnoeabs.peaks (1.52, 8.32, 121.01 ppm; 4.14 A): 5 out of 6 assignments used, quality = 0.98: * HD3 LYS 88 + H GLN 89 OK 78 100 80 98 4.0-6.0 3.7/7569=53, 3.0/7570=53...(9) HD2 LYS 88 + H GLN 89 OK 59 100 60 98 3.2-6.0 3.7/7569=53, 3.0/7570=53...(9) HG LEU 109 + H GLU 110 OK 43 48 100 91 4.0-5.3 3.7/3002=47, 3021/4.2=45...(6) HB3 LEU 83 + H GLN 89 OK 40 65 90 67 2.0-6.9 11175/7569=24...(10) HB3 LEU 109 + H GLU 110 OK 29 30 100 99 1.9-4.4 4.2=95, 3.0/3002=55...(8) HB3 LYS 84 - H GLN 89 far 0 100 0 - 7.0-11.7 Violated in 0 structures by 0.00 A. Peak 7576 from nnoeabs.peaks (4.50, 8.32, 121.01 ppm; 3.11 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 89 + H GLN 89 OK 100 100 100 100 2.3-2.9 2.9=100 HA LYS 88 + H GLN 89 OK 97 100 100 97 2.4-3.6 3401=79, 3.0/7569=35...(16) HA SER 107 - H GLU 110 far 0 42 0 - 5.3-10.4 HA GLN 19 - H GLN 89 far 0 100 0 - 7.7-14.8 HA TYR 39 - H GLU 110 far 0 42 0 - 9.3-23.6 Violated in 0 structures by 0.00 A. Peak 7577 from nnoeabs.peaks (1.86, 8.32, 121.01 ppm; 3.56 A): 4 out of 5 assignments used, quality = 0.99: * HB2 GLN 89 + H GLN 89 OK 97 100 100 97 2.3-4.0 3499=71, 1.8/3508=63...(11) HB3 GLU 110 + H GLU 110 OK 34 34 100 99 2.1-3.5 3.6=93, 3046/2.9=37...(11) HB2 GLU 110 + H GLU 110 OK 32 32 100 100 3.3-3.9 3.6=93, 1.8/3057=43...(11) HB3 GLN 86 + H GLN 89 OK 22 82 35 76 4.6-6.4 10087/7569=27...(9) HB2 LEU 17 - H GLU 110 far 0 52 0 - 7.6-24.4 Violated in 0 structures by 0.00 A. Peak 7578 from nnoeabs.peaks (1.95, 8.32, 121.01 ppm; 3.67 A): 1 out of 5 assignments used, quality = 0.99: * HB3 GLN 89 + H GLN 89 OK 99 100 100 99 2.7-4.0 3508=83, 1.8/3499=65...(10) HG13 ILE 90 - H GLN 89 poor 12 100 25 49 3.0-8.1 3563/4.6=17, ~9612=16...(7) HB ILE 90 - H GLN 89 poor 8 71 30 37 4.5-7.4 ~9612=20, 3.0/9486=10...(5) HB2 GLU 94 - H GLN 89 far 0 84 0 - 6.3-14.8 HB3 GLN 27 - H GLU 110 far 0 40 0 - 9.9-29.5 Violated in 7 structures by 0.03 A. Peak 7579 from nnoeabs.peaks (2.25, 8.32, 121.01 ppm; 3.87 A): 2 out of 8 assignments used, quality = 1.00: * HG2 GLN 89 + H GLN 89 OK 99 100 100 99 1.9-4.5 3.0/3508=57, 3.0/3499=56...(14) HG3 GLN 89 + H GLN 89 OK 97 99 100 98 2.5-4.8 3.0/3508=57, 3.0/3499=56...(13) HB2 GLN 86 - H GLN 89 far 5 93 5 - 5.2-7.0 HG3 GLU 94 - H GLN 89 far 0 100 0 - 6.9-14.4 HG2 GLN 86 - H GLN 89 far 0 59 0 - 7.5-9.1 HG2 GLN 96 - H GLN 89 far 0 93 0 - 9.3-15.8 HB2 GLN 19 - H GLU 110 far 0 46 0 - 9.3-29.9 HB2 GLN 19 - H GLN 89 far 0 96 0 - 9.7-16.8 Violated in 2 structures by 0.01 A. Peak 7580 from nnoeabs.peaks (2.24, 8.32, 121.01 ppm; 3.83 A): 2 out of 7 assignments used, quality = 1.00: * HG3 GLN 89 + H GLN 89 OK 98 100 100 98 2.5-4.8 3.0/3508=56, 3.0/3499=55...(13) HG2 GLN 89 + H GLN 89 OK 97 99 100 98 1.9-4.5 3.0/3508=56, 3.0/3499=55...(13) HB2 GLN 86 - H GLN 89 far 4 79 5 - 5.2-7.0 HG3 GLU 94 - H GLN 89 far 0 95 0 - 6.9-14.4 HG2 GLN 96 - H GLN 89 far 0 79 0 - 9.3-15.8 HB2 GLN 19 - H GLU 110 far 0 38 0 - 9.3-29.9 HB2 GLN 19 - H GLN 89 far 0 84 0 - 9.7-16.8 Violated in 2 structures by 0.01 A. Peak 7583 from nnoeabs.peaks (8.79, 8.32, 121.01 ppm; 5.51 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 90 + H GLN 89 OK 100 100 100 100 1.9-4.6 4.6=100 H ASN 85 - H GLN 89 lone 1 91 30 5 5.9-9.9 7465/7573=4 Violated in 0 structures by 0.00 A. Peak 7584 from nnoeabs.peaks (6.74, 6.74, 112.17 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE21 GLN 89 + HE21 GLN 89 OK 100 100 - 100 HE21 GLN 86 + HE21 GLN 86 OK 42 42 - 100 Peak 7586 from nnoeabs.peaks (4.50, 6.74, 112.17 ppm; 5.40 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 89 + HE21 GLN 89 OK 99 100 100 99 2.4-5.9 5.9=77, 3495/3.5=45...(11) HA LYS 88 + HE21 GLN 89 OK 67 100 80 84 3.7-8.1 3401/6.9=43, 3509/4.5=23...(10) HA GLN 19 - HE21 GLN 89 far 15 100 15 - 5.1-17.2 HA LYS 88 - HE21 GLN 86 far 3 54 5 - 6.6-8.1 HA GLN 89 - HE21 GLN 86 far 0 55 0 - 6.9-10.3 Violated in 0 structures by 0.00 A. Peak 7589 from nnoeabs.peaks (2.25, 6.74, 112.17 ppm; 4.22 A): 4 out of 12 assignments used, quality = 1.00: * HG2 GLN 89 + HE21 GLN 89 OK 100 100 100 100 2.1-3.6 3.5=100 HG3 GLN 89 + HE21 GLN 89 OK 99 99 100 100 2.1-3.6 3.5=100 HB2 GLN 86 + HE21 GLN 86 OK 46 46 100 100 3.7-4.5 4.6=79, ~7519=51...(16) HG2 GLN 86 + HE21 GLN 86 OK 26 26 100 100 4.0-4.1 3.5=100 HG3 GLU 94 - HE21 GLN 89 far 15 100 15 - 4.6-17.4 HB2 GLN 86 - HE21 GLN 89 far 0 93 0 - 7.3-11.9 HG2 GLN 89 - HE21 GLN 86 far 0 55 0 - 7.5-11.4 HG3 GLN 89 - HE21 GLN 86 far 0 52 0 - 7.6-13.0 HB2 GLN 19 - HE21 GLN 89 far 0 96 0 - 7.9-18.7 HG2 GLN 86 - HE21 GLN 89 far 0 59 0 - 8.3-14.0 HG3 GLU 94 - HE21 GLN 86 far 0 54 0 - 8.4-16.9 HB2 ASN 20 - HE21 GLN 89 far 0 65 0 - 9.0-20.6 Violated in 0 structures by 0.00 A. Peak 7590 from nnoeabs.peaks (2.24, 6.74, 112.17 ppm; 3.99 A): 3 out of 10 assignments used, quality = 1.00: * HG3 GLN 89 + HE21 GLN 89 OK 100 100 100 100 2.1-3.6 3.5=100 HG2 GLN 89 + HE21 GLN 89 OK 99 99 100 100 2.1-3.6 3.5=100 HB2 GLN 86 + HE21 GLN 86 OK 36 37 100 98 3.7-4.5 4.6=67, ~7519=45...(16) HG3 GLU 94 - HE21 GLN 89 far 9 95 10 - 4.6-17.4 HB2 GLN 86 - HE21 GLN 89 far 0 79 0 - 7.3-11.9 HG2 GLN 89 - HE21 GLN 86 far 0 52 0 - 7.5-11.4 HG3 GLN 89 - HE21 GLN 86 far 0 55 0 - 7.6-13.0 HB2 GLN 19 - HE21 GLN 89 far 0 84 0 - 7.9-18.7 HG3 GLU 94 - HE21 GLN 86 far 0 48 0 - 8.4-16.9 HB2 ASN 20 - HE21 GLN 89 far 0 84 0 - 9.0-20.6 Violated in 0 structures by 0.00 A. Peak 7591 from nnoeabs.peaks (7.43, 6.74, 112.17 ppm; 2.51 A): 1 out of 5 assignments used, quality = 1.00: * HE22 GLN 89 + HE21 GLN 89 OK 100 100 100 100 1.7-1.7 1.7=100 HZ2 TRP 16 - HE21 GLN 89 far 3 59 5 - 3.0-14.0 HZ3 TRP 16 - HE21 GLN 89 far 0 99 0 - 6.4-17.0 HZ2 TRP 16 - HE21 GLN 86 far 0 26 0 - 7.2-8.6 HZ3 TRP 16 - HE21 GLN 86 far 0 52 0 - 7.7-11.3 Violated in 0 structures by 0.00 A. Peak 7592 from nnoeabs.peaks (7.43, 7.43, 112.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 89 + HE22 GLN 89 OK 100 100 - 100 Peak 7597 from nnoeabs.peaks (2.25, 7.43, 112.17 ppm; 3.86 A): 2 out of 7 assignments used, quality = 1.00: * HG2 GLN 89 + HE22 GLN 89 OK 100 100 100 100 3.4-4.1 3.5=100 HG3 GLN 89 + HE22 GLN 89 OK 99 99 100 100 3.4-4.1 3.5=100 HG3 GLU 94 - HE22 GLN 89 far 15 100 15 - 4.7-18.6 HB2 GLN 19 - HE22 GLN 89 far 0 96 0 - 7.0-20.2 HB2 GLN 86 - HE22 GLN 89 far 0 93 0 - 7.7-12.8 HB2 ASN 20 - HE22 GLN 89 far 0 65 0 - 8.0-21.5 HG2 GLN 86 - HE22 GLN 89 far 0 59 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 7598 from nnoeabs.peaks (2.24, 7.43, 112.17 ppm; 3.58 A): 2 out of 6 assignments used, quality = 1.00: * HG3 GLN 89 + HE22 GLN 89 OK 100 100 100 100 3.4-4.1 3.5=100 HG2 GLN 89 + HE22 GLN 89 OK 99 99 100 100 3.4-4.1 3.5=100 HG3 GLU 94 - HE22 GLN 89 far 9 95 10 - 4.7-18.6 HB2 GLN 19 - HE22 GLN 89 far 0 84 0 - 7.0-20.2 HB2 GLN 86 - HE22 GLN 89 far 0 79 0 - 7.7-12.8 HB2 ASN 20 - HE22 GLN 89 far 0 84 0 - 8.0-21.5 Violated in 0 structures by 0.00 A. Peak 7599 from nnoeabs.peaks (6.74, 7.43, 112.17 ppm; 2.53 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 89 + HE22 GLN 89 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 7600 from nnoeabs.peaks (8.79, 8.79, 119.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 90 + H ILE 90 OK 100 100 - 100 Peak 7602 from nnoeabs.peaks (4.50, 8.79, 119.01 ppm; 4.12 A): 2 out of 3 assignments used, quality = 1.00: * HA GLN 89 + H ILE 90 OK 100 100 100 100 2.1-3.6 3.6=100 HA LYS 88 + H ILE 90 OK 46 100 55 85 3.8-7.1 3401/4.6=49...(7) HA GLN 19 - H ILE 90 far 0 100 0 - 8.4-13.4 Violated in 0 structures by 0.00 A. Peak 7604 from nnoeabs.peaks (1.95, 8.79, 119.01 ppm; 4.28 A): 3 out of 4 assignments used, quality = 1.00: HG13 ILE 90 + H ILE 90 OK 98 100 100 98 1.9-4.9 4.7=78, 2.1/3570=62...(8) * HB3 GLN 89 + H ILE 90 OK 96 100 100 96 2.0-4.5 3516=89, 3508/4.6=47...(5) HB ILE 90 + H ILE 90 OK 71 71 100 100 2.5-3.9 4.0=100 HB2 GLU 94 - H ILE 90 poor 17 84 20 - 5.0-11.6 Violated in 0 structures by 0.00 A. Peak 7609 from nnoeabs.peaks (4.68, 8.79, 119.01 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 90 + H ILE 90 OK 100 100 100 100 2.7-2.9 3.0=100 HA TRP 16 - H ILE 90 far 0 79 0 - 6.0-10.5 Violated in 0 structures by 0.00 A. Peak 7610 from nnoeabs.peaks (1.99, 8.79, 119.01 ppm; 4.14 A): 3 out of 4 assignments used, quality = 1.00: * HB ILE 90 + H ILE 90 OK 100 100 100 100 2.5-3.9 4.0=100 HG13 ILE 90 + H ILE 90 OK 69 71 100 96 1.9-4.9 4.7=70, 2.1/3570=58...(8) HB3 GLN 89 + H ILE 90 OK 60 71 100 84 2.0-4.5 4.7=71, 3508/4.6=32...(5) HB2 GLU 94 - H ILE 90 poor 20 100 20 - 5.0-11.6 Violated in 0 structures by 0.00 A. Peak 7611 from nnoeabs.peaks (0.78, 8.79, 119.01 ppm; 5.00 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 90 + H ILE 90 OK 100 100 100 100 1.9-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 7612 from nnoeabs.peaks (2.13, 8.79, 119.01 ppm; 5.19 A): 3 out of 3 assignments used, quality = 1.00: * HG12 ILE 90 + H ILE 90 OK 100 100 100 100 2.0-5.0 4.7=100 HB3 GLU 94 + H ILE 90 OK 52 96 70 78 4.2-12.6 2568/3570=27...(9) HG2 GLU 94 + H ILE 90 OK 42 99 45 95 5.2-10.3 10114/4.0=70...(8) Violated in 0 structures by 0.00 A. Peak 7613 from nnoeabs.peaks (1.95, 8.79, 119.01 ppm; 4.28 A): 3 out of 4 assignments used, quality = 1.00: * HG13 ILE 90 + H ILE 90 OK 98 100 100 98 1.9-4.9 4.7=78, 2.1/3570=62...(8) HB3 GLN 89 + H ILE 90 OK 96 100 100 96 2.0-4.5 3516=89, 3508/4.6=47...(5) HB ILE 90 + H ILE 90 OK 71 71 100 100 2.5-3.9 4.0=100 HB2 GLU 94 - H ILE 90 poor 17 84 20 - 5.0-11.6 Violated in 0 structures by 0.00 A. Peak 7880 from nnoeabs.peaks (7.26, 7.26, 115.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 99 + H PHE 99 OK 100 100 - 100 Peak 7881 from nnoeabs.peaks (7.11, 7.26, 115.86 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 98 + H PHE 99 OK 100 100 100 100 2.0-2.7 10142=100, 7248/4.2=54...(9) Violated in 0 structures by 0.00 A. Peak 7882 from nnoeabs.peaks (3.81, 7.26, 115.86 ppm; 4.54 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 98 + H PHE 99 OK 100 100 100 100 3.2-3.6 3.6=100 HB2 PHE 79 - H PHE 99 far 0 90 0 - 8.5-9.8 HB3 TRP 16 - H PHE 99 far 0 71 0 - 9.3-12.9 Violated in 0 structures by 0.00 A. Peak 7883 from nnoeabs.peaks (1.15, 7.26, 115.86 ppm; 4.61 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 98 + H PHE 99 OK 100 100 100 100 3.5-4.3 4.2=100 HD3 LYS 98 + H PHE 99 OK 70 71 100 97 3.0-5.8 2747/3.6=55, ~10160=47...(12) HB VAL 14 - H PHE 99 far 0 87 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 7884 from nnoeabs.peaks (1.31, 7.26, 115.86 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 98 + H PHE 99 OK 100 100 100 100 2.3-3.9 4.2=100 QB ALA 93 - H PHE 99 far 5 100 5 - 3.7-9.0 Violated in 0 structures by 0.00 A. Peak 7891 from nnoeabs.peaks (5.11, 7.26, 115.86 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 99 + H PHE 99 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 7893 from nnoeabs.peaks (3.12, 7.26, 115.86 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 99 + H PHE 99 OK 100 100 100 100 3.2-3.9 3.3=100 HB2 TRP 16 - H PHE 99 far 0 96 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 8034 from nnoeabs.peaks (0.78, 8.51, 118.95 ppm; 4.20 A): 3 out of 11 assignments used, quality = 1.00: QG2 ILE 28 + H SER 9 OK 100 100 100 100 2.6-3.1 2.1/751=45, 759=45...(18) QG1 VAL 29 + H SER 9 OK 63 82 90 85 5.2-6.0 9061/6062=51...(8) HB3 LEU 55 + H GLU 56 OK 53 54 100 98 2.3-4.0 4.6=75, 4.0/6708=38...(17) HG2 LYS 52 - H GLU 56 far 8 52 15 - 5.4-6.7 QD1 ILE 67 - H GLU 56 far 0 45 0 - 5.9-9.0 QD2 LEU 36 - H GLU 56 far 0 53 0 - 6.0-6.9 QD1 ILE 11 - H SER 9 far 0 98 0 - 6.2-6.8 QG2 VAL 69 - H GLU 56 far 0 56 0 - 6.3-6.8 QD2 LEU 36 - H SER 9 far 0 99 0 - 6.6-7.4 QG2 VAL 69 - H SER 9 far 0 100 0 - 9.6-10.2 QD1 ILE 23 - H GLU 56 far 0 42 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 8035 from nnoeabs.peaks (1.62, 8.51, 118.95 ppm; 3.97 A): 3 out of 10 assignments used, quality = 1.00: HB ILE 28 + H SER 9 OK 100 100 100 100 1.7-2.1 8704/2.9=66...(18) HB2 LEU 55 + H GLU 56 OK 44 47 100 93 2.3-4.2 4.6=63, 4.0/6708=35...(16) HB2 ARG 66 + H GLU 56 OK 28 31 100 91 3.9-5.2 ~9525=23, 1.8/2051=23...(18) HD2 LYS 58 - H GLU 56 poor 14 56 40 64 4.6-8.0 6751/8699=25...(11) HG13 ILE 67 - H GLU 56 far 0 41 0 - 7.9-9.9 HB2 LEU 70 - H GLU 56 far 0 49 0 - 8.6-9.6 HD2 LYS 31 - H SER 9 far 0 100 0 - 8.7-13.6 HB2 GLN 50 - H GLU 56 far 0 56 0 - 8.8-9.9 HB ILE 11 - H SER 9 far 0 100 0 - 9.2-9.6 HD3 LYS 31 - H SER 9 far 0 100 0 - 9.8-14.1 Violated in 0 structures by 0.00 A. Peak 8042 from nnoeabs.peaks (1.09, 8.17, 119.03 ppm; 3.52 A): 2 out of 2 assignments used, quality = 0.80: HG12 ILE 11 + H PHE 10 OK 59 61 100 96 3.9-4.6 3.8/8725=36, 3.2/8737=35...(18) QG2 THR 8 + H PHE 10 OK 52 100 55 95 4.7-5.4 10280/6069=50...(11) Violated in 20 structures by 0.52 A. Peak 8043 from nnoeabs.peaks (0.67, 8.17, 119.03 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.98: QD1 ILE 28 + H PHE 10 OK 98 98 100 100 2.9-4.5 2.1/8707=72...(22) Violated in 8 structures by 0.11 A. Peak 8065 from nnoeabs.peaks (5.04, 8.97, 120.10 ppm; 3.71 A): 1 out of 2 assignments used, quality = 0.97: HA GLN 27 + H ILE 11 OK 97 100 100 98 3.5-3.8 8045/6081=62...(17) HA PRO 35 - H ILE 11 far 0 98 0 - 7.1-7.9 Violated in 11 structures by 0.02 A. Peak 8067 from nnoeabs.peaks (4.27, 9.16, 127.98 ppm; 5.02 A): 1 out of 3 assignments used, quality = 0.72: HA VAL 102 + H LEU 12 OK 72 73 100 98 2.9-3.5 8061/168=77...(13) HA ALA 24 - H LEU 12 far 0 91 0 - 7.9-8.1 HA ILE 28 - H LEU 12 far 0 90 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 8114 from nnoeabs.peaks (6.83, 7.31, 113.99 ppm; 3.45 A): 1 out of 5 assignments used, quality = 0.42: HZ2 TRP 80 + H ASN 20 OK 42 92 55 84 2.3-6.6 2.8/8861=33...(8) HZ2 TRP 80 - HE22 GLN 81 poor 10 39 25 - 3.4-10.7 HZ PHE 41 - H ASN 20 far 0 100 0 - 5.7-10.0 HD1 TRP 42 - H ASN 20 far 0 100 0 - 5.8-7.5 HD1 TRP 42 - HE22 GLN 81 far 0 48 0 - 6.6-12.5 Violated in 15 structures by 1.29 A. Peak 8115 from nnoeabs.peaks (1.87, 7.31, 113.99 ppm; 4.00 A): 1 out of 5 assignments used, quality = 0.94: HB2 LEU 17 + H ASN 20 OK 94 98 100 96 2.7-4.3 1.8/8541=56, 8843=49...(9) HB3 ARG 44 - H ASN 20 far 0 97 0 - 7.1-10.7 HB2 GLN 89 - H ASN 20 far 0 98 0 - 8.1-17.1 HB2 GLU 110 - H ASN 20 far 0 92 0 - 8.8-29.6 HB3 GLN 86 - HE22 GLN 81 far 0 22 0 - 9.6-12.8 Violated in 3 structures by 0.02 A. Peak 8116 from nnoeabs.peaks (0.85, 7.31, 113.99 ppm; 3.78 A): 2 out of 6 assignments used, quality = 0.96: QD1 LEU 17 + H ASN 20 OK 92 96 100 96 3.4-5.0 3.1/8115=52, 10300=49...(12) QD2 LEU 17 + H ASN 20 OK 52 99 55 95 4.6-5.8 3.1/8115=52...(14) HB2 LYS 84 - HE22 GLN 81 poor 20 44 45 - 3.1-6.8 HB2 LYS 84 - H ASN 20 far 0 98 0 - 7.2-10.9 HG LEU 15 - H ASN 20 far 0 99 0 - 9.0-12.0 QD1 LEU 17 - HE22 GLN 81 far 0 43 0 - 9.9-14.5 Violated in 11 structures by 0.21 A. Peak 8168 from nnoeabs.peaks (1.11, 7.17, 109.31 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.84: QG2 THR 8 + HE21 GLN 27 OK 84 85 100 99 1.8-3.9 10325/1.7=74...(11) QG2 THR 5 - HE21 GLN 27 far 0 85 0 - 6.8-14.1 HG3 ARG 66 - HE21 GLN 27 far 0 88 0 - 9.7-14.7 Violated in 0 structures by 0.00 A. Peak 8169 from nnoeabs.peaks (0.74, 7.17, 109.31 ppm; 3.55 A): 2 out of 4 assignments used, quality = 0.99: QG2 VAL 29 + HE21 GLN 27 OK 98 98 100 100 2.4-4.7 9075=81, 9074/1.7=58...(13) QG1 VAL 29 + HE21 GLN 27 OK 76 96 80 98 3.3-6.6 2.1/9075=62...(9) QD1 ILE 11 - HE21 GLN 27 far 0 79 0 - 7.6-9.0 HB3 LEU 55 - HE21 GLN 27 far 0 73 0 - 9.6-12.5 Violated in 3 structures by 0.10 A. Peak 8176 from nnoeabs.peaks (5.31, 8.52, 126.46 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.98: HA PHE 10 + H ILE 28 OK 98 99 100 100 1.9-3.2 8045/6351=55...(26) HA ASP 26 - H ILE 28 far 0 100 0 - 5.6-6.2 Violated in 0 structures by 0.00 A. Peak 8181 from nnoeabs.peaks (5.26, 8.20, 128.13 ppm; 3.04 A): 1 out of 1 assignment used, quality = 0.99: HA THR 33 + H VAL 29 OK 99 100 100 100 1.9-2.9 8226=73, 941/11214=46...(16) Violated in 0 structures by 0.00 A. Peak 8208 from nnoeabs.peaks (3.95, 8.00, 109.20 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.64: HA3 GLY 30 + H GLY 32 OK 64 68 100 95 3.3-4.5 1.8/8209=70, 8185=43...(6) HB THR 33 - H GLY 32 far 0 100 0 - 6.2-6.9 Violated in 3 structures by 0.02 A. Peak 8209 from nnoeabs.peaks (3.64, 8.00, 109.20 ppm; 4.60 A): 1 out of 4 assignments used, quality = 0.74: HA2 GLY 30 + H GLY 32 OK 74 77 100 96 3.4-5.3 1.8/8208=85...(5) HB3 SER 34 - H GLY 32 far 10 99 10 - 5.6-7.7 HB2 SER 9 - H GLY 32 far 0 100 0 - 6.5-10.0 HB3 SER 9 - H GLY 32 far 0 100 0 - 7.7-10.7 Violated in 3 structures by 0.05 A. Peak 8210 from nnoeabs.peaks (0.75, 8.00, 109.20 ppm; 3.57 A): 3 out of 5 assignments used, quality = 0.99: QG1 VAL 29 + H GLY 32 OK 94 100 95 99 3.3-5.3 809/10813=51...(13) QG2 VAL 29 + H GLY 32 OK 60 90 70 96 4.1-5.5 803/10813=50, 9084=43...(11) QG2 ILE 28 + H GLY 32 OK 47 68 100 69 3.0-4.7 4.1/10813=41, 10336=21...(6) QD1 ILE 11 - H GLY 32 far 0 93 0 - 6.8-8.4 QD2 LEU 109 - H GLY 32 far 0 100 0 - 6.9-25.1 Violated in 5 structures by 0.05 A. Peak 8212 from nnoeabs.peaks (0.74, 8.24, 113.07 ppm; 4.18 A): 3 out of 4 assignments used, quality = 0.99: QG2 VAL 29 + H THR 33 OK 94 95 100 99 3.8-5.2 8186/3.0=66...(13) QG1 VAL 29 + H THR 33 OK 73 99 75 98 5.0-6.5 809/11215=52...(9) QD1 ILE 11 + H THR 33 OK 59 87 85 80 5.3-6.7 11213/3.0=42...(5) QD2 LEU 109 - H THR 33 far 5 98 5 - 5.4-21.9 Violated in 8 structures by 0.07 A. Peak 8215 from nnoeabs.peaks (0.73, 9.01, 117.64 ppm; 3.43 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 29 + H SER 34 OK 100 100 100 100 2.9-3.7 8183=72, 8188/6430=53...(18) QD1 ILE 11 + H SER 34 OK 44 65 95 71 2.7-5.2 11213/6425=20...(14) QG1 VAL 29 - H SER 34 far 0 90 0 - 5.6-6.4 QD2 LEU 109 - H SER 34 far 0 87 0 - 8.0-20.6 Violated in 0 structures by 0.00 A. Peak 8216 from nnoeabs.peaks (2.34, 9.01, 117.64 ppm; 3.86 A): 2 out of 2 assignments used, quality = 0.97: HB3 ASP 26 + H SER 34 OK 95 98 100 97 2.9-4.0 8217/939=70, 4.4/8228=43...(11) HB2 ASP 26 + H SER 34 OK 38 95 50 81 4.6-5.8 4.4/8228=43, 8978/939=26...(9) Violated in 2 structures by 0.01 A. Peak 8220 from nnoeabs.peaks (4.27, 9.01, 117.64 ppm; 3.92 A): 1 out of 3 assignments used, quality = 0.95: HA ILE 28 + H SER 34 OK 95 95 100 100 2.8-3.4 9023=90, 8221/944=70...(14) HA VAL 29 - H SER 34 far 0 70 0 - 5.9-6.7 HA LEU 109 - H SER 34 far 0 99 0 - 9.3-24.1 Violated in 0 structures by 0.00 A. Peak 8228 from nnoeabs.peaks (9.19, 9.01, 117.64 ppm; 3.59 A): 1 out of 2 assignments used, quality = 0.94: H GLN 27 + H SER 34 OK 94 95 100 100 3.2-3.7 9113/939=45, 8227/944=44...(20) H LEU 12 - H SER 34 far 0 70 0 - 8.8-10.1 Violated in 5 structures by 0.02 A. Peak 8256 from nnoeabs.peaks (2.20, 7.82, 106.16 ppm; 5.53 A): 1 out of 2 assignments used, quality = 0.98: HB2 PRO 35 + H THR 37 OK 98 98 100 100 4.8-6.2 2.3/8268=99, 1.8/9139=96...(4) HG3 GLN 27 - H THR 37 far 15 98 15 - 6.5-8.8 Violated in 18 structures by 0.51 A. Peak 8267 from nnoeabs.peaks (7.46, 7.82, 106.16 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.99: H VAL 25 + H THR 37 OK 99 100 100 99 2.8-3.9 8971=63, 8266/1075=58...(11) HZ2 TRP 60 - H THR 37 far 0 100 0 - 7.2-8.5 Violated in 0 structures by 0.00 A. Peak 8268 from nnoeabs.peaks (5.04, 7.82, 106.16 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.96: HA PRO 35 + H THR 37 OK 96 100 100 96 4.2-4.6 3.6/6447=58, 2.3/9139=50...(7) HA GLN 27 - H THR 37 far 0 97 0 - 6.1-7.2 HA PHE 40 - H THR 37 far 0 98 0 - 9.9-10.8 Violated in 20 structures by 0.54 A. Peak 8269 from nnoeabs.peaks (7.08, 8.28, 114.78 ppm; 4.55 A): 2 out of 3 assignments used, quality = 1.00: QE PHE 40 + H SER 38 OK 95 97 100 98 3.3-4.9 8272/1090=63...(10) HZ PHE 40 + H SER 38 OK 90 99 100 91 2.7-5.0 2.2/10881=53...(8) QD PHE 10 - H SER 38 far 0 63 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 8279 from nnoeabs.peaks (0.20, 9.07, 121.99 ppm; 3.73 A): 1 out of 2 assignments used, quality = 0.96: QB ALA 24 + H PHE 40 OK 96 100 100 96 3.1-4.1 8145=66, 9199/6480=59...(8) QG1 VAL 102 - H PHE 40 far 0 82 0 - 8.2-8.8 Violated in 2 structures by 0.02 A. Peak 8280 from nnoeabs.peaks (0.13, 9.07, 121.99 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 22 + H PHE 40 OK 100 100 100 100 2.8-3.5 8137=97, 602/8562=57...(13) QD1 LEU 15 - H PHE 40 far 10 96 10 - 4.2-8.1 Violated in 0 structures by 0.00 A. Peak 8281 from nnoeabs.peaks (1.24, 9.07, 121.99 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.96: HG13 ILE 23 + H PHE 40 OK 96 96 100 100 4.1-4.9 8905=96, 1.8/9212=91...(11) HB3 LEU 15 - H PHE 40 poor 16 93 25 67 6.0-7.5 8128/8280=45...(4) Violated in 0 structures by 0.00 A. Peak 8285 from nnoeabs.peaks (0.14, 9.31, 123.27 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 22 + H PHE 41 OK 99 99 100 100 3.4-4.3 8132/3.0=90...(11) QD1 LEU 15 - H PHE 41 far 0 93 0 - 6.6-9.7 Violated in 0 structures by 0.00 A. Peak 8294 from nnoeabs.peaks (5.62, 8.73, 120.28 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.96: HA TRP 42 + H ALA 45 OK 96 100 100 96 1.9-2.7 9255/6540=45, 9240=39...(15) HA ALA 22 - H ALA 45 far 0 98 0 - 6.3-7.4 Violated in 0 structures by 0.00 A. Peak 8318 from nnoeabs.peaks (1.25, 6.75, 115.43 ppm; 3.52 A): 1 out of 2 assignments used, quality = 0.99: HD2 LYS 52 + HE21 GLN 49 OK 99 100 100 100 2.4-4.2 8319/1.7=64, 1.8/9376=60...(13) HG13 ILE 23 - HE21 GLN 49 far 0 90 0 - 9.8-12.5 Violated in 11 structures by 0.11 A. Peak 8319 from nnoeabs.peaks (1.25, 7.83, 115.43 ppm; 3.84 A): 1 out of 1 assignment used, quality = 0.98: HD2 LYS 52 + HE22 GLN 49 OK 98 99 100 100 2.2-4.2 8318/1.7=83, 1.8/9377=58...(13) Violated in 3 structures by 0.04 A. Peak 8320 from nnoeabs.peaks (7.57, 8.05, 116.44 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.95: H GLN 49 + H GLN 50 OK 95 100 100 95 2.5-2.9 4.6=49, 9367/6584=45...(8) H ARG 44 - H GLN 50 far 0 79 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 8327 from nnoeabs.peaks (-0.14, 8.09, 121.12 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 70 + H LYS 52 OK 100 100 100 100 1.9-3.4 9838=85, 8464/3.0=58...(30) Violated in 0 structures by 0.00 A. Peak 8410 from nnoeabs.peaks (1.59, 8.85, 117.44 ppm; 3.02 A): 2 out of 4 assignments used, quality = 1.00: QB ALA 62 + H ALA 64 OK 98 99 100 100 3.2-3.5 10459=98, 8392/6836=56...(11) HG13 ILE 67 + H ALA 64 OK 78 99 80 99 3.4-4.9 11216/6835=33...(25) HB2 ARG 66 - H ALA 64 far 0 100 0 - 6.8-7.7 HB2 LEU 55 - H ALA 64 far 0 95 0 - 8.8-9.8 Violated in 19 structures by 0.14 A. Peak 8411 from nnoeabs.peaks (1.81, 8.85, 117.44 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: HB ILE 67 + H ALA 64 OK 100 100 100 100 4.5-5.3 1998/6835=81...(23) HB3 GLU 56 - H ALA 64 far 0 85 0 - 10.0-12.8 Violated in 20 structures by 0.63 A. Peak 8412 from nnoeabs.peaks (1.58, 6.88, 115.50 ppm; 2.80 A): 2 out of 10 assignments used, quality = 1.00: QB ALA 62 + H ASP 65 OK 99 100 100 99 2.3-2.6 8386=77, 8392/6844=43...(13) HB3 LYS 58 + H TRP 60 OK 35 59 100 59 2.5-3.7 9618/6790=19...(9) HG13 ILE 67 - H ASP 65 poor 18 91 30 65 4.0-5.2 2124/6849=23...(6) HB2 ARG 66 - H ASP 65 far 0 98 0 - 5.1-6.3 QB ALA 62 - H TRP 60 far 0 75 0 - 6.9-7.3 HB2 LEU 55 - H ASP 65 far 0 82 0 - 7.1-8.4 HB2 LEU 55 - H TRP 60 far 0 55 0 - 7.4-9.4 HB2 ARG 66 - H TRP 60 far 0 71 0 - 8.4-10.6 HG LEU 36 - H TRP 60 far 0 71 0 - 9.0-10.2 HB3 LYS 58 - H ASP 65 far 0 87 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 8413 from nnoeabs.peaks (0.33, 6.88, 115.50 ppm; 3.66 A): 2 out of 6 assignments used, quality = 0.99: QG2 ILE 61 + H ASP 65 OK 97 98 100 99 4.2-4.6 8418/6848=63...(10) HB2 LYS 58 + H TRP 60 OK 44 57 100 76 2.4-3.3 3.0/10752=31...(6) QG2 ILE 61 - H TRP 60 poor 14 71 20 - 4.9-5.4 QD2 LEU 55 - H ASP 65 far 0 100 0 - 6.8-8.3 QD2 LEU 55 - H TRP 60 far 0 74 0 - 6.8-8.4 HB2 LYS 58 - H ASP 65 far 0 85 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 8418 from nnoeabs.peaks (0.33, 7.83, 120.22 ppm; 3.43 A): 1 out of 3 assignments used, quality = 0.98: QG2 ILE 61 + H ARG 66 OK 98 99 100 100 2.9-3.7 8384=81, 9624/3.0=43...(19) QD2 LEU 55 - H ARG 66 far 5 100 5 - 4.9-6.4 HB2 LYS 58 - H ARG 66 far 0 87 0 - 8.0-11.1 Violated in 4 structures by 0.03 A. Peak 8446 from nnoeabs.peaks (1.09, 7.05, 114.06 ppm; 4.41 A): 0 out of 4 assignments used, quality = 0.00: HG3 ARG 66 - HD21 ASN 68 far 0 61 0 - 6.5-9.5 QG2 THR 8 - HD21 ASN 68 far 0 99 0 - 8.1-11.2 HG LEU 51 - HD21 ASN 68 far 0 95 0 - 8.4-12.8 HB2 LEU 51 - HD21 ASN 68 far 0 99 0 - 8.7-15.1 Violated in 20 structures by 2.91 A. Peak 8447 from nnoeabs.peaks (0.88, 7.05, 114.06 ppm; 4.33 A): 1 out of 9 assignments used, quality = 0.89: QG1 VAL 69 + HD21 ASN 68 OK 89 99 90 100 2.1-6.3 9798/9784=58...(19) QG2 VAL 25 - HD21 ASN 68 poor 15 70 75 29 5.0-9.9 1482/9780=10...(7) QG2 ILE 11 - HD21 ASN 68 poor 15 77 85 23 3.8-10.3 4.0/6084=16, 8737/6075=5 QG2 ILE 67 - HD21 ASN 68 far 14 93 15 - 3.4-7.6 QD1 LEU 12 - HD21 ASN 68 far 0 68 0 - 6.0-10.1 QG2 VAL 103 - HD21 ASN 68 far 0 97 0 - 6.3-12.1 QG1 VAL 103 - HD21 ASN 68 far 0 99 0 - 6.5-12.4 QD1 LEU 51 - HD21 ASN 68 far 0 87 0 - 7.0-12.2 QG1 VAL 6 - HD21 ASN 68 far 0 61 0 - 8.5-14.3 Violated in 3 structures by 0.23 A. Peak 8448 from nnoeabs.peaks (0.90, 7.99, 114.06 ppm; 4.71 A): 1 out of 6 assignments used, quality = 0.98: QG1 VAL 69 + HD22 ASN 68 OK 98 99 100 100 1.7-5.4 2.1/9773=77...(14) QG2 ILE 67 - HD22 ASN 68 poor 20 100 20 - 2.5-6.6 QG2 VAL 103 - HD22 ASN 68 far 0 99 0 - 7.3-11.5 QG1 VAL 103 - HD22 ASN 68 far 0 73 0 - 7.6-12.0 QG1 VAL 76 - HD22 ASN 68 far 0 61 0 - 9.2-13.4 HG3 LYS 52 - HD22 ASN 68 far 0 63 0 - 9.6-12.9 Violated in 2 structures by 0.06 A. Peak 8472 from nnoeabs.peaks (0.90, 6.80, 111.21 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: QG2 ILE 67 + HD21 ASN 71 OK 100 100 100 100 3.0-3.5 8437=100, 8440/1.7=65...(10) QG1 VAL 69 - HD21 ASN 71 far 0 99 0 - 8.6-9.0 Violated in 17 structures by 0.08 A. Peak 8473 from nnoeabs.peaks (0.97, 6.75, 111.17 ppm; 3.11 A): 1 out of 2 assignments used, quality = 0.98: QG2 THR 74 + HD22 ASN 78 OK 98 99 100 99 1.9-3.0 8482=95, 8515/1.7=66...(11) QG1 VAL 76 - HD22 ASN 78 far 0 75 0 - 7.0-8.7 Violated in 0 structures by 0.00 A. Peak 8475 from nnoeabs.peaks (0.90, 7.79, 111.21 ppm; 3.48 A): 1 out of 3 assignments used, quality = 1.00: QG2 ILE 67 + HD22 ASN 71 OK 100 100 100 100 2.3-2.8 8440=100, 8437/1.7=81...(12) QG1 VAL 69 - HD22 ASN 71 far 0 100 0 - 7.2-7.6 QD1 LEU 51 - HD22 ASN 71 far 0 61 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 8487 from nnoeabs.peaks (0.84, 8.38, 120.97 ppm; 3.54 A): 3 out of 14 assignments used, quality = 1.00: QD1 LEU 12 + H ALA 73 OK 100 100 100 100 3.0-3.9 2.1/8488=71, 8069/3.0=52...(30) QG2 VAL 102 + H ALA 73 OK 98 100 100 98 3.9-5.0 10212/8488=54...(17) QD1 LEU 109 + H GLU 110 OK 58 68 95 90 2.4-5.1 3036/3.6=46, 3037/4.2=46...(7) QD2 LEU 17 - H GLU 110 far 7 68 10 - 3.9-18.7 QD1 LEU 51 - H ALA 73 far 0 96 0 - 5.4-7.4 QG2 ILE 23 - H ALA 73 far 0 61 0 - 5.4-6.0 QG2 VAL 25 - H ALA 73 far 0 100 0 - 5.5-8.6 QD1 LEU 17 - H GLU 110 far 0 67 0 - 6.1-19.6 HG LEU 15 - H GLU 110 far 0 68 0 - 6.5-17.3 QG1 VAL 103 - H GLU 110 far 0 45 0 - 6.9-18.9 QG2 ILE 11 - H ALA 73 far 0 99 0 - 7.7-8.6 QD1 ILE 67 - H ALA 73 far 0 57 0 - 7.9-9.7 QG1 VAL 103 - H ALA 73 far 0 77 0 - 8.0-10.5 QG2 ILE 11 - H GLU 110 far 0 65 0 - 8.1-21.2 Violated in 0 structures by 0.00 A. Peak 8488 from nnoeabs.peaks (0.62, 8.38, 120.97 ppm; 3.41 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 12 + H ALA 73 OK 99 99 100 100 2.1-2.7 8078/3.0=57...(31) QD1 ILE 77 - H ALA 73 far 0 73 0 - 5.1-5.8 Violated in 0 structures by 0.00 A. Peak 8515 from nnoeabs.peaks (0.98, 7.57, 111.17 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.92: QG2 THR 74 + HD21 ASN 78 OK 92 97 100 94 2.3-3.0 8482/1.7=75, 2349=31...(11) QG1 VAL 76 - HD21 ASN 78 far 0 68 0 - 6.7-8.0 Violated in 0 structures by 0.00 A. Peak 8525 from nnoeabs.peaks (0.86, 8.85, 115.51 ppm; 3.56 A): 1 out of 8 assignments used, quality = 0.85: QG2 VAL 102 + H GLU 101 OK 85 87 100 98 2.9-3.7 10301=62, 4.0/7268=49...(12) QG2 ILE 11 - H GLU 101 far 0 98 0 - 5.7-7.0 QG2 VAL 103 - H GLU 101 far 0 73 0 - 6.1-7.3 QG1 VAL 103 - H GLU 101 far 0 99 0 - 6.5-8.4 HD2 LYS 98 - H GLU 101 far 0 100 0 - 7.4-9.8 QG1 VAL 69 - H GLU 101 far 0 79 0 - 7.8-9.5 QD1 LEU 12 - H GLU 101 far 0 95 0 - 8.0-9.3 QG2 VAL 25 - H GLU 101 far 0 96 0 - 8.9-12.4 Violated in 17 structures by 0.07 A. Peak 8562 from nnoeabs.peaks (8.80, 9.07, 121.99 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.99: H ILE 23 + H PHE 40 OK 99 100 100 99 2.1-3.2 8895=67, 602/8280=46...(13) Violated in 0 structures by 0.00 A. Peak 8597 from nnoeabs.peaks (4.39, 8.62, 127.23 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 103 + H PHE 104 OK 100 100 100 100 2.2-2.3 3.6=100 HA GLU 101 - H PHE 104 far 0 70 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 8598 from nnoeabs.peaks (8.62, 8.62, 127.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 104 + H PHE 104 OK 100 100 - 100 Peak 8599 from nnoeabs.peaks (2.94, 8.62, 127.23 ppm; 4.14 A): 2 out of 2 assignments used, quality = 1.00: HB3 PHE 104 + H PHE 104 OK 100 100 100 100 3.5-3.8 4.1=100 HB2 PHE 104 + H PHE 104 OK 99 99 100 100 2.2-2.8 4.1=100 Violated in 0 structures by 0.00 A. Peak 8600 from nnoeabs.peaks (2.78, 8.41, 115.44 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 48 + H TRP 48 OK 100 100 100 100 2.3-2.8 4.0=100 HE3 LYS 52 - H TRP 48 far 0 92 0 - 7.9-9.7 Violated in 0 structures by 0.00 A. Peak 8601 from nnoeabs.peaks (3.39, 8.41, 115.44 ppm; 4.19 A): 2 out of 3 assignments used, quality = 1.00: * HB3 TRP 48 + H TRP 48 OK 100 100 100 100 2.3-2.8 4.0=100 HB3 PHE 40 + H TRP 48 OK 29 100 35 82 5.3-6.6 9214/3.6=56, 9223/3.6=52...(5) HA ILE 77 - H TRP 48 far 0 100 0 - 7.3-8.7 Violated in 0 structures by 0.00 A. Peak 8606 from nnoeabs.peaks (8.41, 8.41, 115.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TRP 48 + H TRP 48 OK 100 100 - 100 Peak 8607 from nnoeabs.peaks (7.57, 7.57, 118.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 49 + H GLN 49 OK 100 100 - 100 Peak 8608 from nnoeabs.peaks (3.46, 7.57, 118.11 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 49 + H GLN 49 OK 100 100 100 100 2.8-2.9 3.0=100 HA LEU 51 - H GLN 49 far 0 97 0 - 6.5-7.2 Violated in 0 structures by 0.00 A. Peak 8610 from nnoeabs.peaks (9.46, 9.45, 118.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 81 + H GLN 81 OK 100 100 - 100 Peak 8614 from nnoeabs.peaks (6.81, 9.20, 127.20 ppm; 3.84 A): 1 out of 3 assignments used, quality = 1.00: * HZ2 TRP 80 + HE1 TRP 80 OK 100 100 100 100 2.8-2.8 2.8=100 HD1 TRP 42 - HE1 TRP 80 poor 13 94 35 39 2.8-7.3 10712/5.9=18, ~10269=10...(5) HZ PHE 41 - HE1 TRP 80 far 0 90 0 - 9.2-14.0 Violated in 0 structures by 0.00 A. Peak 8617 from nnoeabs.peaks (9.74, 9.74, 130.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 16 + HE1 TRP 16 OK 100 100 - 100 Peak 8618 from nnoeabs.peaks (7.16, 9.74, 130.22 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HD1 TRP 16 + HE1 TRP 16 OK 100 100 100 100 2.6-2.6 2.6=100 QD PHE 104 - HE1 TRP 16 poor 12 95 30 41 2.7-9.7 10867/5.3=16, 426/5.3=8...(6) Violated in 0 structures by 0.00 A. Peak 8619 from nnoeabs.peaks (7.47, 9.74, 130.22 ppm; 5.04 A): 2 out of 3 assignments used, quality = 1.00: * HZ2 TRP 16 + HE1 TRP 16 OK 100 100 100 100 2.8-2.8 2.8=100 HZ3 TRP 16 + HE1 TRP 16 OK 55 87 100 63 5.9-5.9 5.9=62 HE22 GLN 89 - HE1 TRP 16 poor 17 69 25 - 3.0-14.9 Violated in 0 structures by 0.00 A. Peak 8637 from nnoeabs.peaks (9.51, 9.51, 130.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 48 + HE1 TRP 48 OK 100 100 - 100 Peak 8638 from nnoeabs.peaks (7.32, 9.51, 130.48 ppm; 3.11 A): 1 out of 2 assignments used, quality = 1.00: * HZ2 TRP 48 + HE1 TRP 48 OK 100 100 100 100 2.8-2.8 2.8=100 HZ3 TRP 42 - HE1 TRP 48 far 0 96 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 8639 from nnoeabs.peaks (6.70, 9.51, 130.48 ppm; 2.88 A): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 48 + HE1 TRP 48 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 8642 from nnoeabs.peaks (10.44, 10.44, 130.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 60 + HE1 TRP 60 OK 100 100 - 100 Peak 8643 from nnoeabs.peaks (7.46, 10.44, 130.59 ppm; 3.03 A): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 60 + HE1 TRP 60 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 8644 from nnoeabs.peaks (7.19, 10.44, 130.59 ppm; 2.71 A): 1 out of 3 assignments used, quality = 1.00: * HD1 TRP 60 + HE1 TRP 60 OK 100 100 100 100 2.6-2.6 2.6=100 HE21 GLN 27 - HE1 TRP 60 far 0 92 0 - 5.5-7.9 HZ3 TRP 60 - HE1 TRP 60 far 0 84 0 - 5.9-5.9 Violated in 0 structures by 0.00 A. Peak 8657 from nnoeabs.peaks (9.52, 8.47, 115.55 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.98: HE1 TRP 48 + H THR 74 OK 98 98 100 100 2.9-3.5 9307=97, 9345/3.6=69...(12) Violated in 0 structures by 0.00 A. Peak 8671 from nnoeabs.peaks (4.72, 8.14, 122.35 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.56: HA PHE 79 + H PHE 79 OK 56 56 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 8699 from nnoeabs.peaks (7.00, 8.51, 118.95 ppm; 4.23 A): 2 out of 3 assignments used, quality = 0.74: H LYS 58 + H GLU 56 OK 53 54 100 98 4.2-4.7 9560/3.0=60, 9561/3.6=55...(16) H ALA 57 + H GLU 56 OK 45 45 100 100 2.4-2.7 4.5=80, 6736/4.0=50...(16) H ILE 61 - H GLU 56 far 0 39 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 8707 from nnoeabs.peaks (0.97, 8.17, 119.03 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.89: HG13 ILE 28 + H PHE 10 OK 89 94 95 100 2.6-5.6 2.1/8043=70, 3.0/8710=49...(21) QG1 VAL 25 - H PHE 10 far 0 100 0 - 5.5-7.2 QG2 THR 37 - H PHE 10 far 0 85 0 - 8.9-9.8 Violated in 12 structures by 0.33 A. Peak 8708 from nnoeabs.peaks (0.88, 8.17, 119.03 ppm; 4.09 A): 2 out of 9 assignments used, quality = 1.00: QG1 VAL 69 + H PHE 10 OK 98 99 100 99 4.1-4.7 9803/3.0=68...(10) QG2 ILE 11 + H PHE 10 OK 75 75 100 100 4.5-5.1 3.2/8725=57, 8737=51...(18) QG2 VAL 25 - H PHE 10 far 0 68 0 - 5.8-7.7 QG2 VAL 103 - H PHE 10 far 0 98 0 - 7.1-7.6 QG1 VAL 6 - H PHE 10 far 0 59 0 - 7.2-10.4 QG1 VAL 103 - H PHE 10 far 0 99 0 - 7.4-9.8 QD1 LEU 51 - H PHE 10 far 0 85 0 - 8.6-11.6 QD1 LEU 12 - H PHE 10 far 0 65 0 - 8.9-9.3 QG2 ILE 67 - H PHE 10 far 0 94 0 - 9.5-10.4 Violated in 7 structures by 0.02 A. Peak 8709 from nnoeabs.peaks (0.78, 8.17, 119.03 ppm; 4.16 A): 2 out of 7 assignments used, quality = 1.00: QG2 ILE 28 + H PHE 10 OK 100 100 100 100 4.5-5.5 2.1/8710=61, 3.2/8707=61...(22) QD1 ILE 11 + H PHE 10 OK 82 97 85 100 5.0-5.7 167/8737=55, 4.2/8725=47...(20) QD2 LEU 36 - H PHE 10 far 0 99 0 - 5.9-6.4 QG2 VAL 69 - H PHE 10 far 0 100 0 - 6.4-7.1 QG1 VAL 29 - H PHE 10 far 0 81 0 - 8.6-9.4 HB3 LEU 55 - H PHE 10 far 0 99 0 - 8.9-10.7 QD1 ILE 67 - H PHE 10 far 0 91 0 - 9.2-11.0 Violated in 20 structures by 0.26 A. Peak 8710 from nnoeabs.peaks (1.62, 8.17, 119.03 ppm; 4.64 A): 1 out of 4 assignments used, quality = 1.00: HB ILE 28 + H PHE 10 OK 100 100 100 100 3.5-4.4 8704/6069=85...(19) HB ILE 11 - H PHE 10 far 0 98 0 - 6.5-6.7 HB2 ARG 66 - H PHE 10 far 0 77 0 - 8.3-9.8 HB2 LEU 55 - H PHE 10 far 0 96 0 - 8.5-11.2 Violated in 0 structures by 0.00 A. Peak 8725 from nnoeabs.peaks (4.60, 8.17, 119.03 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.78: HA ILE 11 + H PHE 10 OK 78 79 100 98 4.7-4.8 3.0/6078=66, 3.2/8737=50...(12) HA THR 8 - H PHE 10 far 0 100 0 - 6.4-6.4 Violated in 20 structures by 0.63 A. Peak 8726 from nnoeabs.peaks (7.24, 8.17, 119.03 ppm; 4.33 A): 1 out of 3 assignments used, quality = 0.99: QE PHE 10 + H PHE 10 OK 99 100 100 99 4.7-4.9 2.2/6075=81, 4.4/6074=58...(10) HZ3 TRP 60 - H PHE 10 far 0 88 0 - 6.9-8.2 HH2 TRP 60 - H PHE 10 far 0 96 0 - 7.5-9.0 Violated in 20 structures by 0.46 A. Peak 8734 from nnoeabs.peaks (8.52, 8.97, 120.10 ppm; 4.29 A): 1 out of 4 assignments used, quality = 1.00: H ILE 28 + H ILE 11 OK 100 100 100 100 3.8-5.2 8176/6081=77...(18) H SER 9 - H ILE 11 far 0 99 0 - 7.0-7.4 H ILE 67 - H ILE 11 far 0 88 0 - 9.4-10.2 H VAL 14 - H ILE 11 far 0 82 0 - 9.7-10.2 Violated in 9 structures by 0.17 A. Peak 8748 from nnoeabs.peaks (2.33, 8.97, 120.10 ppm; 5.14 A): 2 out of 4 assignments used, quality = 1.00: HB3 ASP 26 + H ILE 11 OK 97 100 100 98 3.8-4.6 8049/6088=46...(14) HB2 ASP 26 + H ILE 11 OK 97 98 100 98 3.2-4.3 11205/4.0=44...(17) HG2 GLN 72 - H ILE 11 far 0 59 0 - 7.4-10.0 HB2 GLU 101 - H ILE 11 far 0 90 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 8756 from nnoeabs.peaks (0.98, 8.97, 120.10 ppm; 3.29 A): 2 out of 4 assignments used, quality = 0.97: QG1 VAL 25 + H ILE 11 OK 96 99 100 96 2.4-4.4 8154/6082=42...(20) HG13 ILE 28 + H ILE 11 OK 34 79 50 86 3.3-6.6 8707/6078=31...(11) QG2 THR 33 - H ILE 11 far 3 70 5 - 4.7-6.0 QG2 THR 37 - H ILE 11 far 0 97 0 - 5.9-6.9 Violated in 5 structures by 0.06 A. Peak 8792 from nnoeabs.peaks (0.50, 8.85, 126.44 ppm; 4.61 A): 2 out of 3 assignments used, quality = 0.99: QG2 VAL 14 + H LYS 13 OK 98 100 100 98 4.2-5.0 8813/2.9=69, 352/4.6=55...(10) QD2 LEU 51 + H LYS 13 OK 74 91 100 81 3.9-6.0 10911/8805=34...(7) HG12 ILE 77 - H LYS 13 far 0 100 0 - 8.7-10.5 Violated in 1 structures by 0.00 A. Peak 8793 from nnoeabs.peaks (0.19, 8.85, 126.44 ppm; 4.43 A): 2 out of 2 assignments used, quality = 0.99: QB ALA 24 + H LYS 13 OK 98 100 100 98 2.9-3.3 4.4/10800=52...(18) QG1 VAL 102 + H LYS 13 OK 64 70 100 93 4.0-4.6 8073/6116=51...(15) Violated in 0 structures by 0.00 A. Peak 8805 from nnoeabs.peaks (0.96, 8.85, 126.44 ppm; 4.67 A): 1 out of 6 assignments used, quality = 0.95: QG1 VAL 25 + H LYS 13 OK 95 96 100 99 4.4-5.4 3.2/10800=74...(10) QG1 VAL 76 - H LYS 13 far 0 93 0 - 6.3-7.4 QG2 THR 37 - H LYS 13 far 0 63 0 - 6.4-7.0 QG1 VAL 14 - H LYS 13 far 0 98 0 - 6.5-6.7 HB2 LEU 15 - H LYS 13 far 0 100 0 - 7.5-8.4 HG13 ILE 28 - H LYS 13 far 0 100 0 - 8.8-11.5 Violated in 19 structures by 0.41 A. Peak 8808 from nnoeabs.peaks (0.20, 8.54, 119.92 ppm; 5.53 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 24 + H VAL 14 OK 99 100 100 99 4.5-5.4 10866/4.6=58...(16) QG1 VAL 102 + H VAL 14 OK 85 85 100 100 2.8-3.8 10219=85, 8527/352=78...(19) Violated in 0 structures by 0.00 A. Peak 8810 from nnoeabs.peaks (0.88, 8.54, 119.92 ppm; 4.45 A): 3 out of 10 assignments used, quality = 0.97: QG2 VAL 103 + H VAL 14 OK 82 96 85 100 3.9-6.4 2.1/8531=86...(12) QG1 VAL 103 + H VAL 14 OK 74 99 75 100 3.8-6.3 2.1/8531=86, 10234=84...(13) QD1 LEU 12 + H VAL 14 OK 29 70 70 60 5.2-6.2 232/4.6=22, 8782/3.0=15...(7) HG LEU 15 - H VAL 14 poor 18 59 30 - 5.2-7.5 QG2 ILE 11 - H VAL 14 far 0 79 0 - 6.9-7.5 QG2 VAL 25 - H VAL 14 far 0 71 0 - 7.2-8.9 QD1 LEU 51 - H VAL 14 far 0 88 0 - 7.4-9.2 QD1 LEU 109 - H VAL 14 far 0 59 0 - 8.3-16.0 QD2 LEU 17 - H VAL 14 far 0 63 0 - 8.3-9.6 QG1 VAL 69 - H VAL 14 far 0 98 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 8811 from nnoeabs.peaks (1.89, 8.54, 119.92 ppm; 5.21 A): 1 out of 3 assignments used, quality = 0.94: HB VAL 103 + H VAL 14 OK 94 94 100 100 4.2-5.7 8531=94, 2.1/10234=83...(11) HB3 LEU 12 - H VAL 14 far 9 85 10 - 6.1-7.0 HB3 GLN 96 - H VAL 14 far 0 96 0 - 7.9-14.3 Violated in 8 structures by 0.07 A. Peak 8820 from nnoeabs.peaks (8.43, 8.89, 126.92 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.78: H ALA 22 + H LEU 15 OK 78 79 100 99 3.0-3.8 2.9/8887=81, 11193=62...(13) H ASP 18 - H LEU 15 far 0 82 0 - 9.2-9.9 H TRP 48 - H LEU 15 far 0 97 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 8828 from nnoeabs.peaks (5.13, 8.89, 126.92 ppm; 4.45 A): 1 out of 3 assignments used, quality = 0.29: HA LYS 13 + H LEU 15 OK 29 91 45 71 5.7-6.3 6129/4.6=44, 8813/4.2=44 HA VAL 25 - H LEU 15 far 0 87 0 - 9.1-9.7 HA ASN 20 - H LEU 15 far 0 87 0 - 9.4-10.2 Violated in 20 structures by 1.55 A. Peak 8829 from nnoeabs.peaks (5.49, 8.89, 126.92 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.98: HA ILE 23 + H LEU 15 OK 98 99 100 100 2.8-3.5 620/10804=65...(12) Violated in 0 structures by 0.00 A. Peak 8841 from nnoeabs.peaks (4.46, 6.92, 124.25 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.89: HA VAL 21 + H LEU 17 OK 89 96 100 93 2.5-3.6 10792/11124=45, 8698=42...(8) HA GLN 19 - H LEU 17 far 3 68 5 - 6.3-8.3 Violated in 0 structures by 0.00 A. Peak 8861 from nnoeabs.peaks (9.20, 7.31, 113.99 ppm; 4.85 A): 1 out of 3 assignments used, quality = 0.64: HE1 TRP 80 + H ASN 20 OK 64 100 65 98 3.1-8.3 2.8/8114=91, ~10512=37...(7) HE1 TRP 80 - HE22 GLN 81 poor 12 48 25 - 3.8-11.6 H TRP 16 - H ASN 20 far 0 77 0 - 8.5-10.7 Violated in 12 structures by 1.26 A. Peak 8862 from nnoeabs.peaks (2.75, 7.31, 113.99 ppm; 5.01 A): 3 out of 4 assignments used, quality = 0.98: HB3 ASP 18 + H ASN 20 OK 92 99 100 92 4.0-5.3 8847/4.6=53...(10) HB2 ASP 18 + H ASN 20 OK 71 100 100 71 4.7-6.1 8848/8115=32...(7) HG2 GLN 81 + HE22 GLN 81 OK 33 33 100 100 2.1-4.0 3.5=100 HG2 GLN 81 - H ASN 20 far 0 81 0 - 9.5-13.5 Violated in 0 structures by 0.00 A. Peak 8864 from nnoeabs.peaks (0.84, 7.63, 113.39 ppm; 5.95 A): 3 out of 9 assignments used, quality = 0.99: QD1 LEU 17 + HD21 ASN 20 OK 96 100 100 96 2.5-6.9 8595/3.5=63...(7) QD2 LEU 17 + HD21 ASN 20 OK 71 100 80 88 4.9-8.9 ~8595=49, 8596/3.5=36...(8) QD2 LEU 17 + HE21 GLN 19 OK 27 99 55 49 3.5-9.6 8849/10305=18...(7) QD1 LEU 17 - HE21 GLN 19 poor 16 99 45 37 4.1-9.7 10300/6247=27...(4) HG LEU 15 - HD21 ASN 20 far 5 100 5 - 7.3-14.0 HB2 LYS 84 - HE21 GLN 19 far 5 99 5 - 7.0-14.8 QG2 ILE 23 - HD21 ASN 20 far 0 61 0 - 8.0-10.7 HB2 LYS 84 - HD21 ASN 20 far 0 100 0 - 8.1-12.6 QD1 LEU 109 - HE21 GLN 19 far 0 99 0 - 9.9-23.5 Violated in 0 structures by 0.00 A. Peak 8877 from nnoeabs.peaks (9.29, 8.68, 116.09 ppm; 5.25 A): 1 out of 2 assignments used, quality = 0.90: H TRP 42 + H VAL 21 OK 90 99 100 91 3.3-4.3 8880/6267=65, 9241=48...(5) H PHE 41 - H VAL 21 far 0 95 0 - 7.4-8.6 Violated in 0 structures by 0.00 A. Peak 8895 from nnoeabs.peaks (9.08, 8.80, 113.81 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.99: H PHE 40 + H ILE 23 OK 99 99 100 100 2.1-3.2 8562=99, 8280/602=59...(13) Violated in 0 structures by 0.00 A. Peak 8923 from nnoeabs.peaks (4.61, 8.80, 113.81 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.94: HA PHE 41 + H ILE 23 OK 94 100 100 94 3.4-5.2 8132/602=75...(3) HB THR 37 - H ILE 23 far 0 90 0 - 7.9-9.6 Violated in 10 structures by 0.13 A. Peak 8924 from nnoeabs.peaks (4.54, 8.80, 113.81 ppm; 5.27 A): 1 out of 2 assignments used, quality = 0.90: HA TYR 39 + H ILE 23 OK 90 91 100 100 3.0-4.9 3.6/8562=86, 10354=81...(5) HA ALA 45 - H ILE 23 far 0 71 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 8937 from nnoeabs.peaks (0.51, 8.92, 123.89 ppm; 4.37 A): 2 out of 3 assignments used, quality = 0.99: QG2 VAL 14 + H ALA 24 OK 97 98 100 99 3.2-4.1 8084/6292=63...(19) QD2 LEU 51 + H ALA 24 OK 57 63 100 90 2.9-4.9 8144/650=23...(19) HG12 ILE 77 - H ALA 24 far 0 97 0 - 6.6-8.0 Violated in 0 structures by 0.00 A. Peak 8938 from nnoeabs.peaks (0.84, 8.92, 123.89 ppm; 3.30 A): 4 out of 10 assignments used, quality = 0.99: QD1 LEU 12 + H ALA 24 OK 94 99 100 95 2.2-3.2 10845=60, 8155/6292=31...(22) QG2 ILE 23 + H ALA 24 OK 66 68 100 98 3.5-3.8 2.1/6293=55, 3.2/6292=52...(19) QG2 VAL 25 + H ALA 24 OK 48 99 60 80 4.1-6.0 3.2/10318=27, 10845=20...(13) QD1 LEU 51 + H ALA 24 OK 36 93 55 70 3.3-5.6 10845=19, 2.1/8937=15...(15) QG1 VAL 103 - H ALA 24 far 0 71 0 - 5.2-8.0 QG2 VAL 102 - H ALA 24 far 0 100 0 - 6.3-7.2 HG LEU 15 - H ALA 24 far 0 100 0 - 7.4-9.5 QG2 ILE 11 - H ALA 24 far 0 98 0 - 7.4-8.1 QD1 LEU 17 - H ALA 24 far 0 100 0 - 8.1-9.9 QD2 LEU 17 - H ALA 24 far 0 100 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 8940 from nnoeabs.peaks (1.16, 8.92, 123.89 ppm; 5.82 A): 3 out of 4 assignments used, quality = 1.00: HG2 LYS 13 + H ALA 24 OK 96 96 100 100 4.4-6.3 3.0/8941=78, ~10866=51...(15) HG3 LYS 13 + H ALA 24 OK 96 96 100 100 3.8-6.1 3.0/8941=78, ~10866=51...(14) HB2 LEU 12 + H ALA 24 OK 94 95 100 99 4.9-5.6 3.1/10845=60...(19) QD1 LEU 36 - H ALA 24 far 0 97 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 8941 from nnoeabs.peaks (1.60, 8.92, 123.89 ppm; 5.41 A): 1 out of 5 assignments used, quality = 0.97: HB3 LYS 13 + H ALA 24 OK 97 100 100 97 3.4-5.0 ~10866=55, 8797/2.9=55...(10) HG13 ILE 77 - H ALA 24 poor 19 77 25 - 6.5-7.9 HB ILE 11 - H ALA 24 far 0 81 0 - 7.3-7.7 HB2 GLN 50 - H ALA 24 far 0 90 0 - 8.3-10.4 HG LEU 36 - H ALA 24 far 0 63 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 8959 from nnoeabs.peaks (5.39, 7.45, 115.93 ppm; 4.22 A): 1 out of 2 assignments used, quality = 0.70: HG1 THR 37 + H VAL 25 OK 70 71 100 98 1.8-2.8 3.0/8266=70, 8955/654=55...(11) HA VAL 14 - H VAL 25 far 0 75 0 - 7.4-8.2 Violated in 0 structures by 0.00 A. Peak 8963 from nnoeabs.peaks (6.35, 8.92, 123.89 ppm; 5.41 A): 1 out of 1 assignment used, quality = 0.25: QE TYR 39 + H ALA 24 OK 25 100 25 99 5.1-9.0 8972/2.9=75, ~8147=59...(9) Violated in 18 structures by 2.52 A. Peak 8965 from nnoeabs.peaks (5.12, 8.92, 123.89 ppm; 6.00 A): 2 out of 2 assignments used, quality = 1.00: HA VAL 25 + H ALA 24 OK 99 99 100 100 4.6-4.8 10318=85, ~6304=70...(18) HA LYS 13 + H ALA 24 OK 65 65 100 99 4.1-4.8 3.0/8941=82, ~10866=54...(11) Violated in 0 structures by 0.00 A. Peak 8971 from nnoeabs.peaks (7.84, 7.45, 115.93 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.88: H THR 37 + H VAL 25 OK 88 88 100 100 2.8-3.9 8267=88, 1075/8266=62...(11) Violated in 0 structures by 0.00 A. Peak 8976 from nnoeabs.peaks (8.87, 9.00, 126.86 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.94: H LYS 13 + H ASP 26 OK 94 96 100 98 3.8-4.7 10800/6312=60...(13) H SER 105 - H ASP 26 far 0 100 0 - 9.9-11.4 Violated in 12 structures by 0.15 A. Peak 8980 from nnoeabs.peaks (3.95, 9.18, 119.24 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: HB THR 33 + H GLN 27 OK 100 100 100 100 4.4-5.7 9113=100, 2.1/8227=84...(9) Violated in 16 structures by 0.28 A. Peak 8981 from nnoeabs.peaks (3.71, 9.18, 119.24 ppm; 5.20 A): 2 out of 4 assignments used, quality = 0.99: HD2 PRO 35 + H GLN 27 OK 97 97 100 100 5.4-6.0 4.8/8228=65...(9) HB2 SER 34 + H GLN 27 OK 77 77 100 100 3.3-5.6 1.8/9115=93, 8229=77...(9) HA LEU 55 - H GLN 27 far 0 100 0 - 8.6-9.5 HB3 SER 38 - H GLN 27 far 0 99 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 8982 from nnoeabs.peaks (1.16, 9.00, 126.86 ppm; 4.33 A): 3 out of 6 assignments used, quality = 1.00: HG2 LYS 13 + H ASP 26 OK 97 99 100 98 3.6-5.6 8787=53, 4.9/8976=43...(17) HB2 LEU 12 + H ASP 26 OK 84 90 100 94 4.9-5.4 3.0/10319=62...(11) HG3 LYS 13 + H ASP 26 OK 82 99 85 97 3.8-7.2 4.9/8976=43, 8787=42...(15) QD1 LEU 36 - H ASP 26 far 10 99 10 - 5.6-6.4 HB VAL 14 - H ASP 26 far 0 65 0 - 9.4-10.6 HG3 ARG 66 - H ASP 26 far 0 82 0 - 9.9-11.8 Violated in 3 structures by 0.03 A. Peak 8983 from nnoeabs.peaks (1.44, 9.00, 126.86 ppm; 4.38 A): 4 out of 7 assignments used, quality = 1.00: HB2 LEU 36 + H ASP 26 OK 92 96 100 96 4.0-5.1 9140/4.7=41...(14) HG13 ILE 11 + H ASP 26 OK 92 92 100 100 2.2-3.3 2.9/8984=64, 3.2/6314=36...(20) HD3 LYS 13 + H ASP 26 OK 39 65 70 85 3.2-6.4 3.0/8787=35, 5.8/8976=34...(11) HD2 LYS 13 + H ASP 26 OK 22 65 40 85 3.8-7.2 3.0/8787=35, 5.8/8976=34...(10) HG LEU 70 - H ASP 26 far 0 96 0 - 8.6-9.9 QB ALA 47 - H ASP 26 far 0 96 0 - 9.7-10.6 HG3 LYS 58 - H ASP 26 far 0 87 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 8984 from nnoeabs.peaks (1.64, 9.00, 126.86 ppm; 4.38 A): 1 out of 5 assignments used, quality = 0.99: HB ILE 11 + H ASP 26 OK 99 100 100 99 2.9-3.9 2.1/6314=44, 8059/3.0=33...(22) HB3 LYS 13 - H ASP 26 far 0 63 0 - 5.9-7.3 HB ILE 28 - H ASP 26 far 0 95 0 - 7.7-8.4 HB2 LEU 55 - H ASP 26 far 0 71 0 - 7.9-10.1 HD2 LYS 58 - H ASP 26 far 0 96 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 8996 from nnoeabs.peaks (1.75, 9.18, 119.24 ppm; 4.88 A): 2 out of 3 assignments used, quality = 1.00: HB3 LEU 36 + H GLN 27 OK 100 100 100 100 1.9-3.7 9141=99, 1.8/8997=89...(16) HB3 PRO 35 + H GLN 27 OK 99 99 100 99 5.6-6.3 11001=78, 9132/6322=72...(5) HG LEU 55 - H GLN 27 far 0 100 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 8997 from nnoeabs.peaks (1.47, 9.18, 119.24 ppm; 4.46 A): 1 out of 5 assignments used, quality = 0.98: HB2 LEU 36 + H GLN 27 OK 98 99 100 100 2.0-4.1 9140=93, 1.8/9141=68...(17) HD2 LYS 13 - H GLN 27 far 0 99 0 - 6.1-9.4 HD3 LYS 13 - H GLN 27 far 0 99 0 - 6.7-8.8 HG3 LYS 58 - H GLN 27 far 0 100 0 - 8.6-10.0 HB2 LEU 109 - H GLN 27 far 0 99 0 - 9.9-24.9 Violated in 0 structures by 0.00 A. Peak 8998 from nnoeabs.peaks (1.15, 9.18, 119.24 ppm; 4.69 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 36 + H GLN 27 OK 100 100 100 100 3.5-4.1 9142=99, 3.1/8997=67...(24) HG3 LYS 13 - H GLN 27 far 0 100 0 - 6.6-9.5 HG2 LYS 13 - H GLN 27 far 0 100 0 - 6.6-8.5 HG LEU 51 - H GLN 27 far 0 65 0 - 8.7-12.2 HB2 LEU 12 - H GLN 27 far 0 70 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 8999 from nnoeabs.peaks (1.01, 9.18, 119.24 ppm; 4.11 A): 4 out of 4 assignments used, quality = 0.98: QG2 THR 33 + H GLN 27 OK 85 100 85 100 4.9-5.8 8227=100, 2.1/9113=72...(13) QG2 THR 37 + H GLN 27 OK 55 96 70 82 5.4-5.9 8260/9142=39...(8) QG1 VAL 25 + H GLN 27 OK 54 61 100 89 3.7-5.2 8974=24, 4.1/6319=23...(15) HG12 ILE 11 + H GLN 27 OK 41 68 65 93 4.9-5.9 2.1/192=32, 1.8/184=31...(14) Violated in 1 structures by 0.01 A. Peak 9000 from nnoeabs.peaks (0.78, 9.18, 119.24 ppm; 4.53 A): 2 out of 7 assignments used, quality = 1.00: QD1 ILE 11 + H GLN 27 OK 98 99 100 99 3.8-5.4 8743/6350=52, 192=45...(16) QD2 LEU 36 + H GLN 27 OK 97 97 100 100 3.4-3.9 2.1/9142=78, 3.1/8997=63...(24) QG2 ILE 28 - H GLN 27 far 0 100 0 - 6.5-6.8 QG1 VAL 29 - H GLN 27 far 0 87 0 - 7.3-7.9 QG2 VAL 69 - H GLN 27 far 0 100 0 - 7.8-8.2 QD2 LEU 109 - H GLN 27 far 0 90 0 - 8.3-20.4 HB3 LEU 55 - H GLN 27 far 0 100 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 9020 from nnoeabs.peaks (8.99, 8.52, 126.46 ppm; 4.17 A): 2 out of 3 assignments used, quality = 0.99: H SER 34 + H ILE 28 OK 93 94 100 99 4.3-4.8 9023/3.0=64, 8228/4.5=45...(16) H ILE 11 + H ILE 28 OK 84 84 100 100 3.8-5.2 8734=77, 3.6/8176=64...(18) H ASP 26 - H ILE 28 far 10 100 10 - 5.6-6.6 Violated in 3 structures by 0.03 A. Peak 9030 from nnoeabs.peaks (7.04, 8.52, 126.46 ppm; 4.87 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 10 + H ILE 28 OK 100 100 100 100 3.9-4.5 9015/6351=87...(15) HD21 ASN 68 - H ILE 28 far 0 99 0 - 7.4-12.6 Violated in 0 structures by 0.00 A. Peak 9035 from nnoeabs.peaks (4.47, 8.52, 126.46 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: HA SER 9 + H ILE 28 OK 100 100 100 100 4.1-4.7 8704/6359=75...(13) HA2 GLY 32 - H ILE 28 far 0 93 0 - 8.1-9.0 Violated in 17 structures by 0.18 A. Peak 9049 from nnoeabs.peaks (3.66, 8.52, 126.46 ppm; 3.89 A): 3 out of 4 assignments used, quality = 1.00: HB2 SER 9 + H ILE 28 OK 96 99 100 97 3.2-5.3 3.0/9035=50...(16) HB3 SER 9 + H ILE 28 OK 87 99 90 97 3.8-5.5 3.0/9035=50...(15) HB3 SER 34 + H ILE 28 OK 23 100 25 94 4.8-6.7 8557/6354=43...(9) HD2 PRO 35 - H ILE 28 far 0 59 0 - 8.3-9.1 Violated in 2 structures by 0.03 A. Peak 9060 from nnoeabs.peaks (1.02, 8.20, 128.13 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 33 + H VAL 29 OK 100 100 100 100 2.8-4.3 11214=100, 8221/750=63...(18) HG12 ILE 11 - H VAL 29 far 0 85 0 - 6.0-7.7 Violated in 7 structures by 0.14 A. Peak 9067 from nnoeabs.peaks (3.95, 8.20, 128.13 ppm; 4.17 A): 2 out of 2 assignments used, quality = 1.00: HB THR 33 + H VAL 29 OK 100 100 100 100 4.4-5.4 2.1/11214=89...(10) HA3 GLY 30 + H VAL 29 OK 59 70 90 94 5.1-5.9 8208/10813=53...(6) Violated in 20 structures by 0.21 A. Peak 9068 from nnoeabs.peaks (3.84, 8.20, 128.13 ppm; 5.04 A): 1 out of 1 assignment used, quality = 1.00: HA3 GLY 32 + H VAL 29 OK 100 100 100 100 4.1-4.8 6413/10813=93...(7) Violated in 0 structures by 0.00 A. Peak 9070 from nnoeabs.peaks (4.44, 8.20, 128.13 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.99: HA2 GLY 32 + H VAL 29 OK 99 99 100 100 4.1-5.2 3.0/10813=88...(7) HA SER 9 - H VAL 29 far 0 82 0 - 7.1-7.7 Violated in 9 structures by 0.07 A. Peak 9079 from nnoeabs.peaks (8.01, 8.20, 128.13 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.98: H GLY 32 + H VAL 29 OK 98 99 100 100 3.0-4.0 10813=99, 9084/803=54...(10) Violated in 0 structures by 0.00 A. Peak 9080 from nnoeabs.peaks (9.02, 8.20, 128.13 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.99: H SER 34 + H VAL 29 OK 99 99 100 100 4.0-4.7 6425/8181=78...(13) H ASP 26 - H VAL 29 far 0 91 0 - 9.4-9.9 Violated in 20 structures by 0.39 A. Peak 9081 from nnoeabs.peaks (8.21, 9.01, 117.64 ppm; 3.90 A): 2 out of 3 assignments used, quality = 0.99: H VAL 29 + H SER 34 OK 94 94 100 100 4.0-4.7 9080=90, 8181/6425=73...(13) H THR 33 + H SER 34 OK 82 82 100 99 4.4-4.5 3.0/6425=80, 6422=73...(7) H PHE 10 - H SER 34 far 0 59 0 - 7.8-8.4 Violated in 9 structures by 0.03 A. Peak 9096 from nnoeabs.peaks (1.01, 8.00, 109.20 ppm; 5.25 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 33 + H GLY 32 OK 100 100 100 100 4.3-5.1 6421/6414=92...(6) HG12 ILE 11 - H GLY 32 far 0 68 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 9102 from nnoeabs.peaks (1.82, 8.00, 109.20 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: HB VAL 29 + H GLY 32 OK 100 100 100 100 2.6-4.6 6374/10813=85...(7) Violated in 0 structures by 0.00 A. Peak 9119 from nnoeabs.peaks (2.21, 9.01, 117.64 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.87: HG3 GLN 27 + H SER 34 OK 87 87 100 100 2.7-5.0 1.8/10349=86...(14) HB2 PRO 35 - H SER 34 far 0 85 0 - 6.2-7.0 Violated in 4 structures by 0.06 A. Peak 9120 from nnoeabs.peaks (1.98, 9.01, 117.64 ppm; 4.10 A): 2 out of 3 assignments used, quality = 0.98: HB3 GLN 27 + H SER 34 OK 94 100 95 99 3.8-5.6 3.0/10349=58...(13) HB2 GLN 27 + H SER 34 OK 69 100 70 99 4.9-5.9 3.0/10349=58...(13) HB2 LYS 31 - H SER 34 far 0 100 0 - 7.4-11.0 Violated in 11 structures by 0.23 A. Peak 9121 from nnoeabs.peaks (1.84, 9.01, 117.64 ppm; 5.16 A): 1 out of 3 assignments used, quality = 0.85: HB VAL 29 + H SER 34 OK 85 85 100 100 4.8-5.7 2.1/8183=97, 4.0/9080=74...(6) HB3 GLU 110 - H SER 34 far 0 99 0 - 7.1-27.7 HB VAL 103 - H SER 34 far 0 75 0 - 8.3-9.9 Violated in 12 structures by 0.15 A. Peak 9152 from nnoeabs.peaks (5.32, 9.28, 125.30 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 26 + H LEU 36 OK 100 100 100 100 1.8-2.5 8547=97, 9179/6447=59...(12) HA PHE 10 - H LEU 36 far 0 100 0 - 6.3-7.4 Violated in 0 structures by 0.00 A. Peak 9179 from nnoeabs.peaks (5.32, 7.82, 106.16 ppm; 3.82 A): 1 out of 2 assignments used, quality = 0.98: HA ASP 26 + H THR 37 OK 98 100 100 98 2.8-4.1 8977=57, 8547/6447=50...(15) HA PHE 10 - H THR 37 far 0 100 0 - 7.4-8.2 Violated in 2 structures by 0.02 A. Peak 9194 from nnoeabs.peaks (0.21, 7.82, 106.16 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.89: QB ALA 24 + H THR 37 OK 89 99 100 91 3.9-5.1 3.5/8267=74...(8) QG1 VAL 102 - H THR 37 far 0 94 0 - 9.6-10.3 Violated in 1 structures by 0.01 A. Peak 9195 from nnoeabs.peaks (0.86, 7.82, 106.16 ppm; 4.33 A): 2 out of 8 assignments used, quality = 0.95: QG2 VAL 25 + H THR 37 OK 93 95 100 98 2.7-5.4 2.1/8970=59, 4.0/8267=55...(12) QD1 LEU 51 + H THR 37 OK 29 100 40 72 5.0-8.3 9193/3.9=26...(8) QD1 LEU 109 - H THR 37 far 0 88 0 - 6.6-20.0 QG1 VAL 103 - H THR 37 far 0 100 0 - 6.6-9.6 QG1 VAL 69 - H THR 37 far 0 81 0 - 6.6-7.5 QG2 VAL 103 - H THR 37 far 0 75 0 - 7.0-9.1 QD1 LEU 12 - H THR 37 far 0 94 0 - 7.1-7.7 QG2 ILE 11 - H THR 37 far 0 98 0 - 8.1-8.8 Violated in 18 structures by 0.31 A. Peak 9209 from nnoeabs.peaks (0.77, 9.07, 121.99 ppm; 4.86 A): 2 out of 5 assignments used, quality = 0.98: QD1 ILE 23 + H PHE 40 OK 92 92 100 100 4.8-5.4 2.1/9212=81, 2.1/8905=76...(13) QG2 ILE 23 + H PHE 40 OK 78 79 100 99 4.9-5.4 4.0/8562=72, 3.2/9212=68...(7) QG2 VAL 69 - H PHE 40 far 0 100 0 - 8.8-9.5 QD2 LEU 36 - H PHE 40 far 0 96 0 - 9.7-10.6 QD2 LEU 109 - H PHE 40 far 0 92 0 - 9.7-22.0 Violated in 0 structures by 0.00 A. Peak 9210 from nnoeabs.peaks (0.86, 9.07, 121.99 ppm; 4.89 A): 2 out of 8 assignments used, quality = 0.94: QD1 LEU 51 + H PHE 40 OK 80 100 85 94 3.5-6.9 9220/6488=63...(14) QD1 LEU 12 + H PHE 40 OK 68 96 85 84 5.9-6.6 8155/8896=37...(10) QD1 LEU 17 - H PHE 40 poor 9 84 30 37 5.5-7.9 8126/8280=26...(4) HG LEU 15 - H PHE 40 far 0 91 0 - 6.7-8.9 QG2 VAL 25 - H PHE 40 far 0 96 0 - 6.7-8.2 QD2 LEU 17 - H PHE 40 far 0 93 0 - 7.2-9.8 QG2 VAL 103 - H PHE 40 far 0 71 0 - 8.6-11.8 QG1 VAL 103 - H PHE 40 far 0 99 0 - 8.9-11.9 Violated in 10 structures by 0.37 A. Peak 9211 from nnoeabs.peaks (1.42, 9.07, 121.99 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 47 + H PHE 40 OK 100 100 100 100 3.1-4.1 10401/3.0=67...(15) HG LEU 17 - H PHE 40 far 0 61 0 - 7.3-9.7 Violated in 0 structures by 0.00 A. Peak 9212 from nnoeabs.peaks (1.72, 9.07, 121.99 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: HG12 ILE 23 + H PHE 40 OK 100 100 100 100 3.3-4.1 8906=77, 1.8/8905=73...(16) HB VAL 25 - H PHE 40 far 0 98 0 - 7.4-8.7 Violated in 0 structures by 0.00 A. Peak 9221 from nnoeabs.peaks (4.25, 9.07, 121.99 ppm; 4.10 A): 2 out of 3 assignments used, quality = 1.00: HA ALA 24 + H PHE 40 OK 99 100 100 99 3.5-4.4 2.1/8279=79, 8973=60...(14) HA ALA 47 + H PHE 40 OK 75 84 95 94 4.4-5.7 2.1/9211=61, 9223/4.1=39...(11) HA SER 38 - H PHE 40 far 0 97 0 - 5.8-7.0 Violated in 1 structures by 0.00 A. Peak 9225 from nnoeabs.peaks (5.60, 9.07, 121.99 ppm; 4.66 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 22 + H PHE 40 OK 100 100 100 100 3.8-4.9 2.1/8280=90...(9) HA TRP 42 - H PHE 40 far 0 94 0 - 7.9-8.4 Violated in 2 structures by 0.01 A. Peak 9232 from nnoeabs.peaks (1.61, 9.31, 123.27 ppm; 4.97 A): 1 out of 3 assignments used, quality = 0.94: HB2 ARG 44 + H PHE 41 OK 94 100 100 95 4.0-6.3 10899/6502=65...(6) HB2 GLN 50 - H PHE 41 far 0 99 0 - 6.6-7.6 HB3 PRO 43 - H PHE 41 far 0 82 0 - 9.5-10.0 Violated in 7 structures by 0.27 A. Peak 9233 from nnoeabs.peaks (1.44, 9.31, 123.27 ppm; 3.93 A): 2 out of 2 assignments used, quality = 0.98: QB ALA 47 + H PHE 41 OK 96 99 100 97 3.5-4.9 8314=50, 10401/6494=48...(11) QB ALA 45 + H PHE 41 OK 55 77 100 71 3.0-4.2 9261=23, 8293/9232=21...(8) Violated in 0 structures by 0.00 A. Peak 9235 from nnoeabs.peaks (0.30, 9.30, 125.35 ppm; 4.61 A): 1 out of 3 assignments used, quality = 0.99: QG1 VAL 21 + H TRP 42 OK 99 100 100 99 3.0-4.9 8880=78, 6267/8877=47...(9) QD2 LEU 55 - H LEU 36 poor 16 68 35 69 5.7-6.5 8248/4.7=37, 8250/4.7=35...(5) QG2 ILE 61 - H LEU 36 far 0 57 0 - 8.4-10.1 Violated in 6 structures by 0.05 A. Peak 9236 from nnoeabs.peaks (0.12, 9.30, 125.35 ppm; 4.60 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 22 + H TRP 42 OK 99 100 100 99 3.3-4.1 8132/6509=74...(10) QD1 LEU 15 - H TRP 42 far 0 100 0 - 6.6-9.9 QD1 ILE 61 - H LEU 36 far 0 72 0 - 6.8-7.8 QD1 LEU 15 - H LEU 36 far 0 86 0 - 9.5-13.5 Violated in 0 structures by 0.00 A. Peak 9237 from nnoeabs.peaks (1.44, 9.30, 125.35 ppm; 4.13 A): 3 out of 6 assignments used, quality = 1.00: QB ALA 47 + H TRP 42 OK 97 99 100 97 3.7-4.9 8314=49, 9293/8880=35...(14) HB2 LEU 36 + H LEU 36 OK 71 71 100 100 2.4-2.8 4.0=100 QB ALA 45 + H TRP 42 OK 54 71 85 88 4.7-5.9 ~8294=30, 9261=27...(14) HG13 ILE 11 - H LEU 36 poor 7 81 40 23 5.2-6.1 10287/8547=22 HB ILE 77 - H TRP 42 far 0 84 0 - 8.5-10.8 HG3 LYS 58 - H LEU 36 far 0 58 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 9241 from nnoeabs.peaks (8.70, 9.30, 125.35 ppm; 5.52 A): 2 out of 2 assignments used, quality = 0.97: H VAL 21 + H TRP 42 OK 92 93 100 99 3.3-4.3 8877=92, 4.0/8880=66...(5) H ALA 45 + H TRP 42 OK 59 61 100 96 3.6-4.7 8294/3.0=57, 2.9/9261=44...(9) Violated in 0 structures by 0.00 A. Peak 9255 from nnoeabs.peaks (5.62, 7.59, 125.96 ppm; 4.22 A): 1 out of 2 assignments used, quality = 0.89: HA TRP 42 + H ARG 44 OK 89 100 100 89 2.3-2.5 8294/6540=56...(7) HA ALA 22 - H ARG 44 far 0 96 0 - 6.6-8.1 Violated in 0 structures by 0.00 A. Peak 9260 from nnoeabs.peaks (9.32, 8.73, 120.28 ppm; 5.10 A): 2 out of 2 assignments used, quality = 0.98: H TRP 42 + H ALA 45 OK 91 92 100 99 3.6-4.7 3.0/8294=87, 4.8/9267=42...(9) H PHE 41 + H ALA 45 OK 81 98 100 83 4.2-5.0 9232/6542=60...(6) Violated in 0 structures by 0.00 A. Peak 9263 from nnoeabs.peaks (8.16, 7.86, 125.61 ppm; 3.85 A): 1 out of 1 assignment used, quality = 0.95: HE3 TRP 42 + H ALA 47 OK 95 100 100 95 2.3-4.0 9262/6561=52...(10) Violated in 2 structures by 0.01 A. Peak 9264 from nnoeabs.peaks (7.34, 7.86, 125.61 ppm; 4.86 A): 2 out of 2 assignments used, quality = 0.99: HZ3 TRP 42 + H ALA 47 OK 98 99 100 99 4.1-6.2 2.5/9263=90...(7) HE22 GLN 50 + H ALA 47 OK 42 100 70 60 5.4-7.2 9394/8301=60 Violated in 17 structures by 0.19 A. Peak 9267 from nnoeabs.peaks (3.52, 8.73, 120.28 ppm; 4.77 A): 2 out of 2 assignments used, quality = 0.99: HA PRO 43 + H ALA 45 OK 99 100 100 99 3.7-4.5 2.5/8294=86, 3.6/6540=74...(9) HD2 PRO 43 + H ALA 45 OK 26 98 35 77 5.7-7.0 4.6/8294=58...(4) Violated in 0 structures by 0.00 A. Peak 9268 from nnoeabs.peaks (3.16, 8.73, 120.28 ppm; 4.64 A): 3 out of 4 assignments used, quality = 1.00: HB2 TRP 42 + H ALA 45 OK 95 100 100 95 3.4-4.2 3.0/8294=76, 4.7/9267=36...(9) HB3 TRP 42 + H ALA 45 OK 94 100 100 94 4.0-4.8 3.0/8294=76, 4.7/9267=36...(8) HB3 ASN 85 + H ASN 85 OK 28 28 100 100 2.9-3.8 4.0=100 HB3 ASP 46 - H ALA 45 far 10 100 10 - 5.1-7.1 Violated in 0 structures by 0.00 A. Peak 9287 from nnoeabs.peaks (8.44, 7.86, 125.61 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.74: H TRP 48 + H ALA 47 OK 74 79 100 94 2.4-3.1 4.6=92, ~9315=28, 8081/8969=1 H ALA 22 - H ALA 47 far 0 97 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 9290 from nnoeabs.peaks (5.63, 7.86, 125.61 ppm; 5.37 A): 2 out of 2 assignments used, quality = 0.97: HA TRP 42 + H ALA 47 OK 94 96 100 99 3.0-4.7 4.7/9263=70, 8313/2.9=42...(11) HA ALA 22 + H ALA 47 OK 43 79 100 55 5.3-6.9 8313/2.9=41, ~9283=18...(4) Violated in 0 structures by 0.00 A. Peak 9294 from nnoeabs.peaks (3.58, 8.41, 115.44 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: * HA TRP 48 + H TRP 48 OK 100 100 100 100 2.7-2.8 3.0=100 HA THR 74 - H TRP 48 far 0 68 0 - 6.4-7.4 Violated in 0 structures by 0.00 A. Peak 9303 from nnoeabs.peaks (7.58, 8.41, 115.44 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.99: H GLN 49 + H TRP 48 OK 99 99 100 100 2.8-3.0 4.6=100 H ARG 44 - H TRP 48 far 0 97 0 - 8.1-9.7 Violated in 0 structures by 0.00 A. Peak 9306 from nnoeabs.peaks (8.96, 9.51, 130.48 ppm; 4.68 A): 1 out of 2 assignments used, quality = 0.96: H ASN 71 + HE1 TRP 48 OK 96 96 100 100 4.3-5.1 9847=81, 3.6/9341=75...(13) H ALA 24 - HE1 TRP 48 far 0 65 0 - 9.0-10.8 Violated in 1 structures by 0.02 A. Peak 9307 from nnoeabs.peaks (8.48, 9.51, 130.48 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.98: H THR 74 + HE1 TRP 48 OK 98 99 100 99 2.9-3.5 8657=58, 3.6/9345=53...(12) H ASN 78 - HE1 TRP 48 far 0 73 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 9308 from nnoeabs.peaks (8.38, 9.51, 130.48 ppm; 4.29 A): 1 out of 4 assignments used, quality = 1.00: H ALA 73 + HE1 TRP 48 OK 100 100 100 100 4.2-4.7 2.9/9345=81...(16) H TRP 48 - HE1 TRP 48 far 0 71 0 - 6.8-7.0 H ILE 77 - HE1 TRP 48 far 0 70 0 - 6.9-7.7 H ASP 53 - HE1 TRP 48 far 0 100 0 - 8.6-10.0 Violated in 18 structures by 0.18 A. Peak 9309 from nnoeabs.peaks (8.17, 9.51, 130.48 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.99: H LEU 70 + HE1 TRP 48 OK 99 99 100 100 4.6-5.8 9830=98, 3.0/9341=80...(16) HE3 TRP 42 - HE1 TRP 48 far 0 100 0 - 9.4-11.3 Violated in 20 structures by 0.47 A. Peak 9310 from nnoeabs.peaks (7.08, 9.51, 130.48 ppm; 4.37 A): 1 out of 5 assignments used, quality = 0.89: HH2 TRP 48 + HE1 TRP 48 OK 89 100 100 89 5.0-5.0 5.0=68, 9331/9846=35...(5) HE22 GLN 72 - HE1 TRP 48 far 0 96 0 - 7.3-8.3 QE PHE 40 - HE1 TRP 48 far 0 99 0 - 9.1-10.9 HD21 ASN 68 - HE1 TRP 48 far 0 90 0 - 9.5-11.4 QE PHE 99 - HE1 TRP 48 far 0 81 0 - 9.7-11.4 Violated in 20 structures by 0.60 A. Peak 9312 from nnoeabs.peaks (1.42, 8.41, 115.44 ppm; 4.70 A): 1 out of 3 assignments used, quality = 0.98: QB ALA 47 + H TRP 48 OK 98 98 100 100 2.0-2.6 3.6=100 HB3 LYS 52 - H TRP 48 far 0 92 0 - 7.2-8.4 HG LEU 70 - H TRP 48 far 0 98 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 9313 from nnoeabs.peaks (0.60, 8.41, 115.44 ppm; 5.17 A): 1 out of 3 assignments used, quality = 0.96: QD1 ILE 77 + H TRP 48 OK 96 96 100 100 2.7-3.7 10789/3.6=87...(12) HB2 PRO 43 - H TRP 48 far 0 95 0 - 7.2-9.2 QD2 LEU 12 - H TRP 48 far 0 82 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 9339 from nnoeabs.peaks (4.61, 9.51, 130.48 ppm; 5.03 A): 1 out of 1 assignment used, quality = 0.95: HA ASN 71 + HE1 TRP 48 OK 95 95 100 100 3.7-4.5 2.9/9306=74...(6) Violated in 0 structures by 0.00 A. Peak 9340 from nnoeabs.peaks (4.24, 9.51, 130.48 ppm; 4.52 A): 1 out of 3 assignments used, quality = 0.99: HB THR 74 + HE1 TRP 48 OK 99 99 100 100 3.8-4.8 7047/9307=72...(14) HA ALA 47 - HE1 TRP 48 far 0 99 0 - 9.5-9.9 HA ALA 24 - HE1 TRP 48 far 0 96 0 - 9.6-11.2 Violated in 3 structures by 0.02 A. Peak 9341 from nnoeabs.peaks (3.96, 9.51, 130.48 ppm; 3.59 A): 1 out of 1 assignment used, quality = 0.98: HA LEU 70 + HE1 TRP 48 OK 98 98 100 100 2.1-3.4 9831=63, 2.9/9344=56...(20) Violated in 0 structures by 0.00 A. Peak 9342 from nnoeabs.peaks (3.57, 9.51, 130.48 ppm; 4.01 A): 2 out of 3 assignments used, quality = 0.99: HA TRP 48 + HE1 TRP 48 OK 95 99 100 96 4.8-5.2 9298/2.6=61...(14) HA THR 74 + HE1 TRP 48 OK 80 81 100 100 3.7-4.6 3.0/9307=67, 9914/2.6=54...(15) HA ILE 67 - HE1 TRP 48 far 0 99 0 - 5.9-7.0 Violated in 15 structures by 0.08 A. Peak 9343 from nnoeabs.peaks (1.94, 9.51, 130.48 ppm; 3.69 A): 1 out of 3 assignments used, quality = 0.99: HB3 LEU 70 + HE1 TRP 48 OK 99 99 100 100 3.2-4.7 1.8/9344=77, 2.9/9341=59...(28) HB VAL 69 - HE1 TRP 48 far 0 73 0 - 6.7-8.1 HB3 GLU 101 - HE1 TRP 48 far 0 100 0 - 10.0-12.9 Violated in 10 structures by 0.15 A. Peak 9344 from nnoeabs.peaks (1.61, 9.51, 130.48 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.99: HB2 LEU 70 + HE1 TRP 48 OK 99 99 100 100 2.0-3.2 1.8/9343=69, 9835=55...(25) HB2 ARG 66 - HE1 TRP 48 far 0 85 0 - 8.7-10.3 HG13 ILE 67 - HE1 TRP 48 far 0 96 0 - 8.8-9.9 HB2 LEU 55 - HE1 TRP 48 far 0 99 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 9345 from nnoeabs.peaks (1.54, 9.51, 130.48 ppm; 3.23 A): 1 out of 3 assignments used, quality = 0.94: QB ALA 73 + HE1 TRP 48 OK 94 95 100 99 2.5-3.5 8501=56, 8478/2.6=53...(20) HG13 ILE 77 - HE1 TRP 48 far 0 75 0 - 6.6-8.3 HG LEU 12 - HE1 TRP 48 far 0 97 0 - 7.9-9.1 Violated in 6 structures by 0.03 A. Peak 9346 from nnoeabs.peaks (1.42, 9.51, 130.48 ppm; 4.08 A): 1 out of 3 assignments used, quality = 0.93: HG LEU 70 + HE1 TRP 48 OK 93 98 95 100 4.4-5.6 2.1/9350=83, 2.9/9344=70...(24) HB3 LYS 52 - HE1 TRP 48 far 14 92 15 - 5.2-8.5 QB ALA 47 - HE1 TRP 48 far 0 98 0 - 7.1-7.7 Violated in 20 structures by 0.84 A. Peak 9347 from nnoeabs.peaks (0.97, 9.51, 130.48 ppm; 4.53 A): 2 out of 6 assignments used, quality = 0.99: QG2 THR 74 + HE1 TRP 48 OK 99 99 100 100 4.1-4.9 2.1/9340=74...(12) HG3 LYS 52 + HE1 TRP 48 OK 32 75 50 86 4.8-8.5 9414/9350=40...(10) QG1 VAL 76 - HE1 TRP 48 far 0 77 0 - 6.5-8.9 QG1 VAL 25 - HE1 TRP 48 far 0 100 0 - 7.8-10.0 QG2 THR 37 - HE1 TRP 48 far 0 84 0 - 9.3-10.9 QG1 VAL 14 - HE1 TRP 48 far 0 88 0 - 9.7-11.3 Violated in 4 structures by 0.03 A. Peak 9348 from nnoeabs.peaks (0.78, 9.51, 130.48 ppm; 5.26 A): 4 out of 6 assignments used, quality = 1.00: QG2 VAL 69 + HE1 TRP 48 OK 100 100 100 100 4.8-6.0 8449/9345=86...(11) QD1 ILE 23 + HE1 TRP 48 OK 78 79 100 99 4.8-5.8 8746/2.6=69...(10) QD1 ILE 67 + HE1 TRP 48 OK 76 94 85 96 6.0-8.7 10468/9350=65...(7) HG2 LYS 52 + HE1 TRP 48 OK 63 99 65 99 4.8-8.2 9413/9350=72...(13) QG2 ILE 23 - HE1 TRP 48 far 5 92 5 - 6.6-7.6 HB3 LEU 55 - HE1 TRP 48 far 0 97 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 9349 from nnoeabs.peaks (0.44, 9.51, 130.48 ppm; 3.84 A): 2 out of 4 assignments used, quality = 0.97: QD1 LEU 70 + HE1 TRP 48 OK 95 95 100 100 4.0-5.0 2.1/9350=77, 2.1/9346=64...(25) QD2 LEU 51 + HE1 TRP 48 OK 37 61 70 86 3.4-6.0 9410/9350=38...(11) QD1 LEU 55 - HE1 TRP 48 far 0 99 0 - 6.2-7.9 HB2 LYS 52 - HE1 TRP 48 far 0 70 0 - 6.3-8.4 Violated in 18 structures by 0.23 A. Peak 9350 from nnoeabs.peaks (-0.13, 9.51, 130.48 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 70 + HE1 TRP 48 OK 100 100 100 100 2.5-3.7 9845=79, 2.1/9346=54...(28) Violated in 3 structures by 0.01 A. Peak 9351 from nnoeabs.peaks (8.06, 7.57, 118.11 ppm; 4.09 A): 2 out of 2 assignments used, quality = 0.99: H GLN 50 + H GLN 49 OK 98 98 100 100 2.5-2.9 8320=98, 6584/9367=55...(7) H LYS 52 + H GLN 49 OK 64 77 100 82 4.7-5.2 6635/8320=53...(5) Violated in 0 structures by 0.00 A. Peak 9352 from nnoeabs.peaks (7.29, 7.57, 118.11 ppm; 4.15 A): 1 out of 3 assignments used, quality = 0.96: HE3 TRP 48 + H GLN 49 OK 96 98 100 99 3.0-3.9 8316/3.0=64, 11077=54...(9) HH2 TRP 42 - H GLN 49 far 0 99 0 - 7.4-9.6 HZ2 TRP 48 - H GLN 49 far 0 68 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 9353 from nnoeabs.peaks (8.43, 7.57, 118.11 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.95: H TRP 48 + H GLN 49 OK 95 98 100 98 2.8-3.0 4.6=90, 4.0/10817=52...(5) H LEU 55 - H GLN 49 far 0 96 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 9363 from nnoeabs.peaks (8.40, 6.75, 115.43 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.91: H ASP 53 + HE21 GLN 49 OK 91 98 95 98 4.1-7.8 9448/1.7=73...(8) H TRP 48 - HE21 GLN 49 far 5 95 5 - 5.3-8.7 Violated in 17 structures by 0.26 A. Peak 9365 from nnoeabs.peaks (2.79, 7.57, 118.11 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: HB2 TRP 48 + H GLN 49 OK 100 100 100 100 2.2-3.9 4.6=100 HE3 LYS 52 - H GLN 49 poor 20 98 20 - 6.1-7.6 Violated in 0 structures by 0.00 A. Peak 9366 from nnoeabs.peaks (2.45, 7.57, 118.11 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLN 49 + H GLN 49 OK 100 100 100 100 1.8-4.3 9361=99, 1.8/9360=87...(13) HB2 ASP 53 - H GLN 49 far 4 77 5 - 6.0-8.6 Violated in 0 structures by 0.00 A. Peak 9367 from nnoeabs.peaks (2.25, 7.57, 118.11 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 49 + H GLN 49 OK 100 100 100 100 2.7-3.6 3.9=88, 1.8/9356=71...(10) HG3 GLU 54 - H GLN 49 far 0 99 0 - 8.6-10.8 Violated in 0 structures by 0.00 A. Peak 9368 from nnoeabs.peaks (2.06, 7.57, 118.11 ppm; 4.02 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 49 + H GLN 49 OK 100 100 100 100 2.1-3.2 3.9=100 HG3 GLN 50 + H GLN 49 OK 56 96 90 65 4.3-5.6 1430/8320=53...(4) Violated in 0 structures by 0.00 A. Peak 9376 from nnoeabs.peaks (1.18, 6.75, 115.43 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.87: HD3 LYS 52 + HE21 GLN 49 OK 87 87 100 100 2.1-4.9 1.8/8318=86, 9436=66...(14) Violated in 11 structures by 0.19 A. Peak 9377 from nnoeabs.peaks (1.18, 7.83, 115.43 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.92: HD3 LYS 52 + HE22 GLN 49 OK 92 92 100 100 2.5-4.6 1.8/8319=91, 9376/1.7=89...(13) Violated in 2 structures by 0.01 A. Peak 9378 from nnoeabs.peaks (0.96, 6.75, 115.43 ppm; 6.00 A): 1 out of 3 assignments used, quality = 0.92: HG3 LYS 52 + HE21 GLN 49 OK 92 92 100 100 2.2-6.6 2.9/8318=100...(12) QG2 THR 74 - HE21 GLN 49 far 0 100 0 - 7.7-11.1 QG2 THR 37 - HE21 GLN 49 far 0 63 0 - 9.7-11.5 Violated in 1 structures by 0.03 A. Peak 9379 from nnoeabs.peaks (3.58, 7.57, 118.11 ppm; 4.87 A): 1 out of 2 assignments used, quality = 1.00: HA TRP 48 + H GLN 49 OK 100 100 100 100 3.5-3.6 3.6=100 HA THR 74 - H GLN 49 far 0 63 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 9380 from nnoeabs.peaks (1.40, 6.75, 115.43 ppm; 5.45 A): 1 out of 3 assignments used, quality = 1.00: HB3 LYS 52 + HE21 GLN 49 OK 100 100 100 100 2.5-6.4 3.4/8318=92, 3.4/9376=87...(13) QB ALA 47 - HE21 GLN 49 far 0 75 0 - 7.1-9.2 HG LEU 70 - HE21 GLN 49 far 0 75 0 - 8.4-9.6 Violated in 5 structures by 0.08 A. Peak 9381 from nnoeabs.peaks (1.39, 7.83, 115.43 ppm; 5.59 A): 1 out of 3 assignments used, quality = 1.00: HB3 LYS 52 + HE22 GLN 49 OK 100 100 100 100 3.4-5.9 3.4/8319=90, 9380/1.7=85...(11) QB ALA 47 - HE22 GLN 49 far 0 68 0 - 7.3-8.2 HG LEU 70 - HE22 GLN 49 far 0 68 0 - 8.4-9.8 Violated in 4 structures by 0.05 A. Peak 9382 from nnoeabs.peaks (8.41, 8.05, 116.44 ppm; 5.00 A): 2 out of 3 assignments used, quality = 0.99: H TRP 48 + H GLN 50 OK 96 100 100 96 4.3-4.7 3.6/6581=76, 4.6/8320=66...(5) H ASP 53 + H GLN 50 OK 88 88 100 99 4.7-5.2 6660/6597=83...(7) H LEU 55 - H GLN 50 far 0 68 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 9383 from nnoeabs.peaks (7.11, 8.05, 116.44 ppm; 4.92 A): 2 out of 3 assignments used, quality = 0.98: QD PHE 40 + H GLN 50 OK 98 99 100 99 4.3-5.7 10752/6590=60...(14) HZ PHE 40 + H GLN 50 OK 21 85 30 81 6.0-7.8 9385/6590=25...(9) HH2 TRP 48 - H GLN 50 far 0 61 0 - 8.8-9.7 Violated in 7 structures by 0.11 A. Peak 9389 from nnoeabs.peaks (7.12, 6.37, 109.01 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.86: QD PHE 40 + HE21 GLN 50 OK 86 100 90 96 3.3-6.5 9390/1.7=69...(8) HZ PHE 40 - HE21 GLN 50 far 12 79 15 - 4.6-9.3 Violated in 9 structures by 0.47 A. Peak 9390 from nnoeabs.peaks (7.12, 7.35, 109.01 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.89: QD PHE 40 + HE22 GLN 50 OK 89 100 90 99 2.4-6.5 9389/1.7=86...(8) HZ PHE 40 - HE22 GLN 50 poor 20 79 25 - 4.1-9.5 Violated in 9 structures by 0.43 A. Peak 9393 from nnoeabs.peaks (1.48, 6.37, 109.01 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.98: QB ALA 45 + HE21 GLN 50 OK 98 99 100 99 2.3-4.0 8296=94, 9394/1.7=69...(7) HB3 LEU 51 - HE21 GLN 50 far 0 99 0 - 8.4-10.8 QB ALA 57 - HE21 GLN 50 far 0 68 0 - 9.4-10.5 Violated in 14 structures by 0.22 A. Peak 9394 from nnoeabs.peaks (1.48, 7.35, 109.01 ppm; 3.53 A): 1 out of 3 assignments used, quality = 0.97: QB ALA 45 + HE22 GLN 50 OK 97 99 100 98 2.2-3.5 8297=83, 9393/1.7=76...(8) HB3 LEU 51 - HE22 GLN 50 far 0 99 0 - 6.8-10.3 QB ALA 57 - HE22 GLN 50 far 0 68 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 9395 from nnoeabs.peaks (1.45, 8.05, 116.44 ppm; 4.30 A): 3 out of 5 assignments used, quality = 0.99: QB ALA 45 + H GLN 50 OK 85 96 95 93 4.8-6.0 8297/6595=45...(8) QB ALA 47 + H GLN 50 OK 81 84 100 96 4.4-4.9 2.1/6581=80, 8306/4.0=45...(6) HB3 LEU 51 + H GLN 50 OK 56 75 80 93 4.6-6.4 4.2/6597=65, 4.0/6617=61...(6) HG LEU 70 - H GLN 50 far 0 84 0 - 8.3-10.1 QB ALA 57 - H GLN 50 far 0 98 0 - 9.2-9.8 Violated in 5 structures by 0.01 A. Peak 9397 from nnoeabs.peaks (0.77, 7.70, 120.84 ppm; 4.67 A): 3 out of 8 assignments used, quality = 1.00: QD1 ILE 23 + H LEU 51 OK 97 97 100 100 3.9-4.6 8907=93, 8058/9404=60...(15) HG2 LYS 52 + H LEU 51 OK 82 85 100 96 3.5-4.7 4.9/6637=56, 4.8/6658=50...(14) QG2 VAL 69 + H LEU 51 OK 53 99 55 97 5.5-7.0 11169/6629=80...(11) QG2 ILE 90 - H LYS 84 far 0 45 0 - 6.2-11.3 QG2 ILE 23 - H LEU 51 far 0 68 0 - 7.1-7.6 HB3 LEU 55 - H LEU 51 far 0 100 0 - 7.2-9.2 QD2 LEU 36 - H LEU 51 far 0 90 0 - 7.6-9.4 QD1 ILE 67 - H LEU 51 far 0 71 0 - 8.6-12.2 Violated in 0 structures by 0.00 A. Peak 9404 from nnoeabs.peaks (3.58, 7.70, 120.84 ppm; 4.63 A): 1 out of 3 assignments used, quality = 1.00: HA TRP 48 + H LEU 51 OK 100 100 100 100 3.6-4.2 9301=79, 9424/6637=63...(11) HA ILE 67 - H LEU 51 far 0 96 0 - 9.5-11.0 HA THR 74 - H LEU 51 far 0 71 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 9424 from nnoeabs.peaks (3.58, 8.09, 121.12 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.98: HA TRP 48 + H LYS 52 OK 98 100 100 98 3.9-5.1 9404/6637=54...(13) HA ILE 67 - H LYS 52 far 0 95 0 - 7.0-8.8 HA GLU 56 - H LYS 52 far 0 68 0 - 8.1-8.8 HA THR 74 - H LYS 52 far 0 68 0 - 9.5-10.6 Violated in 12 structures by 0.17 A. Peak 9448 from nnoeabs.peaks (7.83, 8.38, 117.91 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.93: HE22 GLN 49 + H ASP 53 OK 93 100 95 98 3.7-6.6 1.7/9363=82...(6) H ALA 47 - H ASP 53 far 0 77 0 - 9.1-9.8 Violated in 17 structures by 0.53 A. Peak 9451 from nnoeabs.peaks (1.94, 8.38, 117.91 ppm; 4.91 A): 2 out of 7 assignments used, quality = 0.99: HB2 GLU 54 + H ASP 53 OK 98 99 100 100 4.6-6.3 6685/6680=91...(7) HB2 GLU 56 + H ASP 53 OK 61 73 85 98 4.4-6.5 1710/3.0=58, ~1718=56...(10) HB3 GLN 19 - H ASP 18 poor 18 59 50 63 5.6-6.9 8847/3.9=57, ~2005=6...(4) HG13 ILE 90 - H ASP 18 far 0 90 0 - 6.8-15.9 HB3 GLN 89 - H ASP 18 far 0 90 0 - 6.9-13.7 HB3 LEU 70 - H ASP 53 far 0 100 0 - 8.5-9.5 HB VAL 69 - H ASP 53 far 0 84 0 - 9.0-11.0 Violated in 1 structures by 0.04 A. Peak 9452 from nnoeabs.peaks (7.09, 7.64, 120.64 ppm; 4.08 A): 2 out of 5 assignments used, quality = 0.96: QE PHE 40 + H GLU 54 OK 81 90 100 90 4.5-5.6 10885/6686=39...(12) HZ PHE 40 + H GLU 54 OK 79 100 85 93 4.6-5.7 10764/6687=43...(8) QD PHE 40 - H GLU 54 far 0 61 0 - 6.5-7.2 QE PHE 99 - H LYS 84 far 0 47 0 - 9.2-11.0 HH2 TRP 48 - H GLU 54 far 0 99 0 - 10.0-11.6 Violated in 20 structures by 0.55 A. Peak 9453 from nnoeabs.peaks (6.98, 7.64, 120.64 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: H ALA 57 + H GLU 54 OK 100 100 100 100 4.6-5.0 6730/3.0=71...(12) H LYS 58 - H GLU 54 far 0 77 0 - 6.4-6.9 Violated in 20 structures by 0.51 A. Peak 9469 from nnoeabs.peaks (1.74, 7.64, 120.64 ppm; 4.57 A): 1 out of 5 assignments used, quality = 0.96: HG LEU 55 + H GLU 54 OK 96 100 100 96 3.6-4.4 6705/6696=83...(10) HB VAL 25 - H GLU 54 far 0 77 0 - 6.3-7.2 HB3 ARG 66 - H GLU 54 far 0 88 0 - 6.8-8.6 HB3 LEU 36 - H GLU 54 far 0 99 0 - 8.4-10.3 HG12 ILE 23 - H GLU 54 far 0 95 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 9470 from nnoeabs.peaks (0.81, 7.64, 120.64 ppm; 3.83 A): 2 out of 8 assignments used, quality = 0.80: HB2 LYS 84 + H LYS 84 OK 71 72 100 99 2.1-3.6 4.0=87, 1.8/3227=64...(17) HG2 LYS 52 + H GLU 54 OK 31 91 45 77 4.4-5.9 4.8/6680=41, 4.9/6654=34...(9) QG2 VAL 25 - H GLU 54 far 7 71 10 - 5.2-6.7 QD2 LEU 36 - H GLU 54 far 0 87 0 - 6.1-7.4 QG2 VAL 69 - H GLU 54 far 0 68 0 - 6.2-7.1 QG2 ILE 90 - H LYS 84 far 0 57 0 - 6.2-11.3 QD1 ILE 67 - H GLU 54 far 0 98 0 - 8.0-11.4 QD1 LEU 12 - H GLU 54 far 0 73 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 9471 from nnoeabs.peaks (0.45, 7.64, 120.64 ppm; 4.92 A): 4 out of 4 assignments used, quality = 1.00: QD1 LEU 55 + H GLU 54 OK 95 96 100 100 4.9-5.5 2.1/9469=83...(12) HB2 LYS 52 + H GLU 54 OK 80 84 100 96 5.1-5.8 4.7/6680=70, 4.0/6654=70...(7) QD2 LEU 51 + H GLU 54 OK 67 77 95 92 6.0-6.4 3.9/6677=72...(8) QD1 LEU 70 + H GLU 54 OK 41 85 65 74 5.9-6.6 10482/6654=31...(7) Violated in 0 structures by 0.00 A. Peak 9505 from nnoeabs.peaks (0.86, 8.44, 116.32 ppm; 3.97 A): 2 out of 9 assignments used, quality = 0.60: QD1 LEU 51 + H LEU 55 OK 40 100 45 89 3.6-6.6 8344/1652=37...(15) QG2 VAL 25 + H LEU 55 OK 33 99 40 84 4.2-6.3 8071/6707=50...(8) QG1 VAL 69 - H LEU 55 far 0 65 0 - 6.6-7.5 QG2 VAL 102 - H ASN 78 far 0 92 0 - 6.8-7.4 QD1 LEU 12 - H ASN 78 far 0 97 0 - 7.4-8.3 QD1 LEU 12 - H LEU 55 far 0 99 0 - 7.9-8.7 QD1 LEU 51 - H ASN 78 far 0 99 0 - 8.9-11.8 HD2 LYS 98 - H ASN 78 far 0 96 0 - 9.2-12.2 HB2 LYS 84 - H ASN 78 far 0 91 0 - 10.0-12.3 Violated in 13 structures by 0.55 A. Peak 9512 from nnoeabs.peaks (1.44, 8.54, 118.78 ppm; 3.87 A): 1 out of 7 assignments used, quality = 1.00: QB ALA 57 + H GLU 56 OK 100 100 100 100 4.0-4.3 9534=97, 6740/6733=80...(11) HG3 LYS 58 - H GLU 56 far 13 87 15 - 5.0-8.2 HG LEU 70 - H GLU 56 far 0 96 0 - 6.7-7.8 HG13 ILE 11 - H SER 9 far 0 47 0 - 7.0-8.0 HB2 LEU 36 - H SER 9 far 0 50 0 - 8.3-10.4 HB2 LEU 36 - H GLU 56 far 0 96 0 - 9.0-10.9 HG2 LYS 31 - H SER 9 far 0 48 0 - 9.3-12.9 Violated in 20 structures by 0.29 A. Peak 9535 from nnoeabs.peaks (7.66, 6.98, 118.03 ppm; 5.69 A): 1 out of 2 assignments used, quality = 0.92: H GLU 54 + H ALA 57 OK 92 92 100 100 4.6-5.0 3.0/6730=97...(12) H LEU 51 - H ALA 57 far 0 61 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 9538 from nnoeabs.peaks (1.57, 6.98, 118.03 ppm; 4.29 A): 2 out of 5 assignments used, quality = 0.93: HB3 LYS 58 + H ALA 57 OK 81 96 85 99 4.6-6.2 6748/4.5=51, 3.0/9539=43...(24) HB2 LEU 55 + H ALA 57 OK 63 65 100 97 4.6-5.4 3.0/6732=60, 4.6/6733=55...(12) HB2 ARG 66 - H ALA 57 far 0 91 0 - 6.2-7.5 HG LEU 36 - H ALA 57 far 0 100 0 - 7.3-8.3 QB ALA 62 - H ALA 57 far 0 99 0 - 9.4-10.1 Violated in 18 structures by 0.13 A. Peak 9539 from nnoeabs.peaks (1.28, 6.98, 118.03 ppm; 4.42 A): 2 out of 3 assignments used, quality = 1.00: HG2 LYS 58 + H ALA 57 OK 100 100 100 100 3.5-5.3 9543/6740=88...(23) HB ILE 61 + H ALA 57 OK 40 98 60 68 5.3-6.3 2.1/9540=20, 6749/4.5=19...(11) HG2 ARG 66 - H ALA 57 far 0 100 0 - 7.4-8.8 Violated in 15 structures by 0.27 A. Peak 9540 from nnoeabs.peaks (0.33, 6.98, 118.03 ppm; 4.90 A): 3 out of 3 assignments used, quality = 1.00: QD2 LEU 55 + H ALA 57 OK 100 100 100 100 4.9-5.6 1696/6732=74...(16) HB2 LYS 58 + H ALA 57 OK 93 94 100 100 5.0-6.2 3.0/9539=53, 1.8/9538=51...(18) QG2 ILE 61 + H ALA 57 OK 88 100 100 88 5.0-6.0 6721/6733=35...(13) Violated in 0 structures by 0.00 A. Peak 9545 from nnoeabs.peaks (0.09, 7.01, 118.78 ppm; 3.89 A): 1 out of 1 assignment used, quality = 0.96: QD1 ILE 61 + H LYS 58 OK 96 96 100 100 3.1-4.6 9396/6751=51...(21) Violated in 13 structures by 0.18 A. Peak 9560 from nnoeabs.peaks (3.55, 7.01, 118.78 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.90: HA GLU 56 + H LYS 58 OK 90 100 100 90 3.9-4.4 3.0/9577=61...(10) HB3 TRP 60 - H LYS 58 far 0 87 0 - 8.2-8.5 Violated in 7 structures by 0.04 A. Peak 9561 from nnoeabs.peaks (3.72, 7.01, 118.78 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.97: HA LEU 55 + H LYS 58 OK 97 98 100 99 3.4-3.8 3.6/9577=50...(15) Violated in 0 structures by 0.00 A. Peak 9577 from nnoeabs.peaks (8.56, 7.01, 118.78 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.97: H GLU 56 + H LYS 58 OK 97 97 100 99 4.2-4.7 3.0/9560=64, 9534/3.7=63...(16) Violated in 12 structures by 0.07 A. Peak 9581 from nnoeabs.peaks (7.00, 10.44, 130.59 ppm; 4.67 A): 2 out of 4 assignments used, quality = 1.00: H LYS 58 + HE1 TRP 60 OK 100 100 100 100 5.3-5.7 3.0/9585=69, 3.7/9600=65...(13) H ILE 61 + HE1 TRP 60 OK 71 71 100 99 5.0-5.9 9578/2.6=75...(13) QD PHE 10 - HE1 TRP 60 far 0 63 0 - 7.5-8.8 H ALA 57 - HE1 TRP 60 far 0 82 0 - 7.6-8.3 Violated in 20 structures by 0.20 A. Peak 9582 from nnoeabs.peaks (6.90, 10.44, 130.59 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.93: H TRP 60 + HE1 TRP 60 OK 93 93 100 100 4.1-4.4 6783/2.6=84, 10270=58...(11) Violated in 0 structures by 0.00 A. Peak 9583 from nnoeabs.peaks (7.28, 10.44, 130.59 ppm; 3.69 A): 1 out of 3 assignments used, quality = 0.83: HH2 TRP 60 + HE1 TRP 60 OK 83 93 100 89 5.0-5.0 5.0=41, 9587/9598=34...(13) HE3 TRP 60 - HE1 TRP 60 far 0 88 0 - 5.3-5.3 QE PHE 10 - HE1 TRP 60 far 0 82 0 - 5.5-6.9 Violated in 20 structures by 1.28 A. Peak 9585 from nnoeabs.peaks (4.09, 10.44, 130.59 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.99: HA LYS 58 + HE1 TRP 60 OK 99 99 100 100 3.6-4.3 3.0/9600=68, 9568/2.6=65...(18) HB THR 8 - HE1 TRP 60 far 0 96 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 9591 from nnoeabs.peaks (3.00, 10.44, 130.59 ppm; 4.55 A): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 58 + HE1 TRP 60 OK 100 100 100 100 3.2-5.4 3.0/9594=75, 3.0/9596=70...(21) HB2 TRP 60 + HE1 TRP 60 OK 71 71 100 99 4.8-4.8 5.3=64, 1883/2.6=62...(9) Violated in 0 structures by 0.00 A. Peak 9592 from nnoeabs.peaks (2.87, 10.44, 130.59 ppm; 5.48 A): 1 out of 2 assignments used, quality = 0.99: HE2 LYS 58 + HE1 TRP 60 OK 99 99 100 100 3.5-5.0 10759=98, 3.0/9594=93...(22) HD3 ARG 66 - HE1 TRP 60 far 0 71 0 - 8.6-11.7 Violated in 0 structures by 0.00 A. Peak 9593 from nnoeabs.peaks (3.57, 10.44, 130.59 ppm; 5.73 A): 1 out of 2 assignments used, quality = 1.00: HB3 TRP 60 + HE1 TRP 60 OK 100 100 100 100 5.2-5.3 5.3=100 HA GLU 56 - HE1 TRP 60 far 0 81 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 9594 from nnoeabs.peaks (1.60, 10.44, 130.59 ppm; 3.91 A): 1 out of 5 assignments used, quality = 0.94: HD2 LYS 58 + HE1 TRP 60 OK 94 94 100 100 1.9-4.9 1.8/9596=67, 3.0/9595=57...(25) HG LEU 36 - HE1 TRP 60 far 0 63 0 - 6.1-8.0 HB2 LEU 55 - HE1 TRP 60 far 0 100 0 - 7.3-10.4 QB ALA 62 - HE1 TRP 60 far 0 82 0 - 9.1-9.7 HB2 ARG 66 - HE1 TRP 60 far 0 97 0 - 9.5-11.4 Violated in 12 structures by 0.53 A. Peak 9595 from nnoeabs.peaks (1.47, 10.44, 130.59 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: HG3 LYS 58 + HE1 TRP 60 OK 100 100 100 100 1.7-4.4 3.0/9594=63, 3.0/9600=59...(25) QB ALA 57 - HE1 TRP 60 far 0 73 0 - 5.9-6.4 HB2 LEU 36 - HE1 TRP 60 far 0 96 0 - 7.5-9.7 Violated in 4 structures by 0.04 A. Peak 9596 from nnoeabs.peaks (1.36, 10.44, 130.59 ppm; 4.20 A): 1 out of 1 assignment used, quality = 1.00: HD3 LYS 58 + HE1 TRP 60 OK 100 100 100 100 2.0-4.8 1.8/9594=83...(25) Violated in 14 structures by 0.19 A. Peak 9597 from nnoeabs.peaks (1.29, 10.44, 130.59 ppm; 4.48 A): 2 out of 2 assignments used, quality = 0.99: HG2 LYS 58 + HE1 TRP 60 OK 98 98 100 100 2.8-4.6 1.8/9595=87, 3.0/9594=74...(21) HB ILE 61 + HE1 TRP 60 OK 23 92 25 99 5.2-7.5 3.2/9601=71, ~9603=31...(16) Violated in 1 structures by 0.00 A. Peak 9598 from nnoeabs.peaks (1.16, 10.44, 130.59 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 36 + HE1 TRP 60 OK 100 100 100 100 3.7-5.2 8239/2.8=76, 10352=63...(15) QG2 THR 5 - HE1 TRP 60 far 0 91 0 - 8.6-15.7 HG3 ARG 66 - HE1 TRP 60 far 0 88 0 - 9.7-13.3 Violated in 19 structures by 0.68 A. Peak 9599 from nnoeabs.peaks (0.79, 10.44, 130.59 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.50: QD2 LEU 36 + HE1 TRP 60 OK 50 100 50 100 5.3-6.9 2.1/9598=91...(15) HB3 LEU 55 - HE1 TRP 60 far 0 90 0 - 8.3-10.1 QG1 VAL 29 - HE1 TRP 60 far 0 59 0 - 8.5-10.5 Violated in 20 structures by 1.54 A. Peak 9600 from nnoeabs.peaks (0.37, 10.44, 130.59 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.96: HB2 LYS 58 + HE1 TRP 60 OK 96 96 100 100 2.0-4.1 3.0/9595=62, 3.6/9594=56...(19) QD2 LEU 55 - HE1 TRP 60 far 0 65 0 - 6.0-7.8 QG2 ILE 61 - HE1 TRP 60 far 0 79 0 - 6.0-6.9 Violated in 1 structures by 0.00 A. Peak 9601 from nnoeabs.peaks (0.09, 10.44, 130.59 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 61 + HE1 TRP 60 OK 100 100 100 100 3.1-4.2 8251/9598=57...(22) Violated in 6 structures by 0.04 A. Peak 9618 from nnoeabs.peaks (1.56, 6.97, 123.95 ppm; 3.98 A): 2 out of 5 assignments used, quality = 0.95: HB3 LYS 58 + H ILE 61 OK 93 98 100 94 2.6-3.7 1.8/6801=41...(16) QB ALA 62 + H ILE 61 OK 34 99 35 99 5.3-5.7 8389/2.9=69...(11) HB2 LEU 55 - H ILE 61 far 0 59 0 - 6.0-8.0 HB2 ARG 66 - H ILE 61 far 0 87 0 - 6.6-8.8 HG LEU 36 - H ILE 61 far 0 100 0 - 8.4-9.7 Violated in 0 structures by 0.00 A. Peak 9628 from nnoeabs.peaks (4.21, 6.97, 123.95 ppm; 4.22 A): 2 out of 3 assignments used, quality = 1.00: HA HIS 59 + H ILE 61 OK 98 100 100 98 3.4-3.9 10443=84, 3.6/6790=70...(5) HA ALA 62 + H ILE 61 OK 86 87 100 99 5.1-5.5 3.0/6805=64, 9633/2.9=59...(8) HB THR 5 - H ILE 61 far 0 91 0 - 9.6-15.9 Violated in 0 structures by 0.00 A. Peak 9642 from nnoeabs.peaks (6.90, 9.34, 132.16 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.93: H ASP 65 + H ALA 62 OK 93 93 100 100 3.9-4.4 9699=92, 8386/6815=86...(8) H TRP 60 - H ALA 62 far 0 91 0 - 6.4-6.8 Violated in 0 structures by 0.00 A. Peak 9643 from nnoeabs.peaks (7.33, 9.34, 132.16 ppm; 4.62 A): 2 out of 2 assignments used, quality = 0.98: HZ PHE 10 + H ALA 62 OK 92 100 100 92 3.0-4.0 11038/6810=44...(11) HE3 TRP 60 + H ALA 62 OK 73 85 95 90 4.7-6.1 10891/6808=36...(10) Violated in 0 structures by 0.00 A. Peak 9644 from nnoeabs.peaks (7.24, 9.34, 132.16 ppm; 5.08 A): 3 out of 3 assignments used, quality = 0.99: QE PHE 10 + H ALA 62 OK 95 99 100 96 3.4-4.2 2.2/9643=47...(10) HZ3 TRP 60 + H ALA 62 OK 77 92 95 88 4.8-6.6 11085/3.6=46...(9) HH2 TRP 60 + H ALA 62 OK 24 94 30 83 6.4-8.0 9610/6813=44...(8) Violated in 0 structures by 0.00 A. Peak 9653 from nnoeabs.peaks (2.67, 9.34, 132.16 ppm; 4.68 A): 1 out of 2 assignments used, quality = 0.98: HB3 ASP 65 + H ALA 62 OK 98 98 100 100 2.3-3.0 8390/6815=85...(11) HB3 PHE 10 - H ALA 62 far 0 100 0 - 7.1-8.1 Violated in 0 structures by 0.00 A. Peak 9654 from nnoeabs.peaks (2.46, 9.34, 132.16 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: HB2 ASP 65 + H ALA 62 OK 100 100 100 100 2.8-3.5 8372/6810=86...(11) Violated in 0 structures by 0.00 A. Peak 9659 from nnoeabs.peaks (1.38, 8.80, 123.94 ppm; 4.37 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 64 + H GLU 63 OK 99 99 100 100 4.4-4.7 6836/6829=95...(9) QB ALA 3 - H GLU 63 far 0 100 0 - 7.9-19.1 HD3 LYS 58 - H GLU 63 far 0 90 0 - 10.0-12.8 Violated in 20 structures by 0.23 A. Peak 9664 from nnoeabs.peaks (2.17, 8.80, 123.94 ppm; 3.44 A): 2 out of 2 assignments used, quality = 1.00: HG2 GLU 63 + H GLU 63 OK 99 100 100 99 4.4-4.6 3.0/6822=56, 3.0/6823=55...(11) HG3 GLU 63 + H GLU 63 OK 99 100 100 99 4.3-4.5 3.0/6822=56, 3.0/6823=55...(11) Violated in 20 structures by 0.52 A. Peak 9682 from nnoeabs.peaks (0.82, 8.85, 117.44 ppm; 4.74 A): 1 out of 4 assignments used, quality = 0.91: QD1 ILE 67 + H ALA 64 OK 91 91 100 100 3.2-5.7 8441=91, 8403/6835=87...(27) QG1 VAL 6 - H ALA 64 far 0 91 0 - 6.4-12.8 QG2 VAL 6 - H ALA 64 far 0 96 0 - 7.4-14.2 QD2 LEU 36 - H ALA 64 far 0 73 0 - 9.9-10.7 Violated in 12 structures by 0.47 A. Peak 9689 from nnoeabs.peaks (1.71, 8.85, 117.44 ppm; 4.65 A): 0 out of 1 assignment used, quality = 0.00: HB3 ARG 66 - H ALA 64 far 5 100 5 - 6.1-7.4 Violated in 20 structures by 1.86 A. Peak 9690 from nnoeabs.peaks (2.66, 8.85, 117.44 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.98: HB3 ASP 65 + H ALA 64 OK 98 99 100 100 4.5-4.8 6847/6837=91...(8) Violated in 0 structures by 0.00 A. Peak 9692 from nnoeabs.peaks (4.20, 8.85, 117.44 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.96: HA ALA 62 + H ALA 64 OK 96 96 100 100 4.6-5.0 2.1/10459=91...(9) Violated in 20 structures by 0.78 A. Peak 9698 from nnoeabs.peaks (8.54, 8.85, 117.44 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: H ILE 67 + H ALA 64 OK 100 100 100 100 4.6-4.7 9739=100, 1997/6835=82...(11) Violated in 4 structures by 0.00 A. Peak 9699 from nnoeabs.peaks (9.35, 6.88, 115.50 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.99: H ALA 62 + H ASP 65 OK 99 99 100 100 3.9-4.4 6815/8386=92, 9642=82...(8) H ALA 62 - H TRP 60 far 0 73 0 - 6.4-6.8 Violated in 0 structures by 0.00 A. Peak 9702 from nnoeabs.peaks (0.43, 7.83, 120.22 ppm; 4.53 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 55 + H ARG 66 OK 100 100 100 100 3.8-4.7 9488=52, 8421/3.0=42...(22) QD1 LEU 70 + H ARG 66 OK 99 100 100 99 4.7-5.8 9488=42, 8421/3.0=38...(18) Violated in 0 structures by 0.00 A. Peak 9703 from nnoeabs.peaks (0.79, 7.83, 120.22 ppm; 4.61 A): 3 out of 5 assignments used, quality = 1.00: QD1 ILE 67 + H ARG 66 OK 100 100 100 100 3.4-5.3 2132/6865=81...(23) QG2 VAL 69 + H ARG 66 OK 96 96 100 100 4.6-5.5 8455/3.0=55, ~8454=53...(18) HB3 LEU 55 + H ARG 66 OK 84 85 100 99 4.7-5.8 3.1/9488=34...(18) QD2 LEU 36 - H ARG 66 far 0 100 0 - 6.4-7.4 HG2 LYS 52 - H ARG 66 far 0 100 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 9704 from nnoeabs.peaks (0.90, 7.83, 120.22 ppm; 4.54 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 67 + H ARG 66 OK 100 100 100 100 5.6-5.7 6882/6865=80...(14) QG1 VAL 69 + H ARG 66 OK 98 99 100 99 4.4-5.2 8454/3.0=83, ~2175=46...(11) HG3 LYS 52 - H ARG 66 far 0 61 0 - 7.7-10.7 Violated in 15 structures by 0.10 A. Peak 9725 from nnoeabs.peaks (1.39, 7.83, 120.22 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 64 + H ARG 66 OK 99 99 100 100 4.5-4.9 6844/6848=81, 9694=77...(16) HB3 LYS 52 - H ARG 66 far 0 99 0 - 7.5-10.6 HD3 LYS 58 - H ARG 66 far 0 87 0 - 8.3-11.5 Violated in 20 structures by 0.77 A. Peak 9738 from nnoeabs.peaks (8.17, 8.54, 117.57 ppm; 5.30 A): 2 out of 3 assignments used, quality = 1.00: H LEU 70 + H ILE 67 OK 100 100 100 100 4.7-5.0 6938/3.0=94...(12) HE3 TRP 42 + H ASP 46 OK 77 77 100 100 3.9-5.7 9262/3.0=87, 9263/4.6=68...(9) H PHE 10 - H ILE 67 far 0 100 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 9739 from nnoeabs.peaks (8.85, 8.54, 117.57 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: H ALA 64 + H ILE 67 OK 100 100 100 100 4.6-4.7 9698=100, 6835/1997=82...(11) Violated in 4 structures by 0.01 A. Peak 9740 from nnoeabs.peaks (8.72, 8.54, 117.57 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.72: H ALA 45 + H ASP 46 OK 72 72 100 100 2.1-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 9743 from nnoeabs.peaks (3.00, 8.54, 117.57 ppm; 4.59 A): 2 out of 5 assignments used, quality = 1.00: HB2 ASN 68 + H ILE 67 OK 99 100 100 99 4.5-5.8 3.8/6893=75, 8442=54...(11) HB3 ASN 68 + H ILE 67 OK 90 100 90 100 4.3-6.4 3.8/6893=75, 4.4/6922=47...(12) HB3 PHE 41 - H ASP 46 far 6 61 10 - 5.5-8.6 HD3 ARG 44 - H ASP 46 far 0 50 0 - 6.7-10.0 HD2 ARG 44 - H ASP 46 far 0 48 0 - 6.9-9.9 Violated in 2 structures by 0.02 A. Peak 9751 from nnoeabs.peaks (0.42, 8.54, 117.57 ppm; 4.38 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 70 + H ILE 67 OK 100 100 100 100 3.4-4.3 9754/2116=58...(27) QD1 LEU 55 + H ILE 67 OK 98 99 100 99 4.4-4.8 8421/3.6=35...(19) Violated in 0 structures by 0.00 A. Peak 9752 from nnoeabs.peaks (2.18, 8.54, 117.57 ppm; 5.29 A): 2 out of 3 assignments used, quality = 1.00: HG2 GLU 63 + H ILE 67 OK 100 100 100 100 4.0-5.3 8400/9693=72...(13) HG3 GLU 63 + H ILE 67 OK 100 100 100 100 4.2-5.2 4.1/10457=67, 9665=50...(13) HB2 ASN 20 - H ASP 46 far 0 48 0 - 7.5-12.7 Violated in 0 structures by 0.00 A. Peak 9760 from nnoeabs.peaks (1.39, 7.59, 117.20 ppm; 4.45 A): 2 out of 3 assignments used, quality = 0.99: QB ALA 64 + H ASN 68 OK 98 98 100 100 4.3-5.2 2.1/9696=78...(11) HG LEU 70 + H ASN 68 OK 46 59 100 77 4.4-5.9 5.0/6939=42, 9758/3.6=34...(6) HB3 LYS 52 - H ASN 68 far 0 100 0 - 7.9-11.6 Violated in 2 structures by 0.02 A. Peak 9770 from nnoeabs.peaks (1.38, 7.05, 114.06 ppm; 4.35 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 64 - HD21 ASN 68 far 15 100 15 - 3.2-8.6 HD3 LYS 84 - HE21 GLN 81 poor 15 46 75 42 2.3-8.0 ~10975=13, 3.8/9772=8...(9) HG3 LYS 84 - HE21 GLN 81 poor 10 48 55 39 3.0-7.1 ~10978=16, 3.0/9772=10...(7) HG LEU 83 - HE21 GLN 81 far 0 31 0 - 7.4-9.9 Violated in 6 structures by 0.37 A. Peak 9771 from nnoeabs.peaks (2.65, 7.05, 114.06 ppm; 4.99 A): 3 out of 5 assignments used, quality = 0.97: HG3 GLN 72 + HD21 ASN 68 OK 79 96 85 96 4.7-8.7 3.5/9784=80...(8) HB3 PHE 10 + HD21 ASN 68 OK 73 99 85 87 4.4-9.7 8718/8447=50...(8) HB3 GLN 81 + HE21 GLN 81 OK 41 41 100 100 3.3-5.4 4.6=100 HB3 ASP 65 - HD21 ASN 68 far 5 100 5 - 5.1-9.2 HB2 ASP 82 - HE21 GLN 81 far 2 31 5 - 5.7-9.7 Violated in 1 structures by 0.00 A. Peak 9772 from nnoeabs.peaks (0.80, 7.05, 114.06 ppm; 4.72 A): 1 out of 11 assignments used, quality = 0.78: QG2 VAL 69 + HD21 ASN 68 OK 78 92 85 100 4.5-7.3 9773/1.7=81, 8444/3.5=68...(18) QG2 VAL 102 - HD21 ASN 68 poor 17 57 30 - 5.8-10.4 HB2 LYS 84 - HE21 GLN 81 poor 16 23 100 72 3.0-5.9 3.8/9770=36, 3.0/9770=30...(8) QD1 ILE 67 - HD21 ASN 68 far 15 100 15 - 5.0-8.8 QD1 ILE 11 - HD21 ASN 68 far 7 71 10 - 5.9-12.2 QD2 LEU 36 - HD21 ASN 68 far 0 99 0 - 6.8-10.8 QG2 ILE 28 - HD21 ASN 68 far 0 95 0 - 7.4-11.8 QG2 ILE 23 - HE21 GLN 81 far 0 48 0 - 8.9-12.2 QG2 ILE 23 - HD21 ASN 68 far 0 100 0 - 9.4-14.1 QG2 VAL 6 - HD21 ASN 68 far 0 59 0 - 9.5-14.6 HB3 LEU 55 - HD21 ASN 68 far 0 77 0 - 9.5-11.1 Violated in 11 structures by 0.38 A. Peak 9773 from nnoeabs.peaks (0.80, 7.99, 114.06 ppm; 4.64 A): 1 out of 10 assignments used, quality = 0.87: QG2 VAL 69 + HD22 ASN 68 OK 87 87 100 100 3.6-6.0 2.1/8448=73, 8444/3.5=65...(14) QD1 ILE 67 - HD22 ASN 68 far 15 100 15 - 4.4-7.5 QD2 LEU 36 - HD22 ASN 68 far 0 98 0 - 6.2-10.2 QG2 VAL 102 - HD22 ASN 68 far 0 65 0 - 6.8-9.8 QD1 ILE 11 - HD22 ASN 68 far 0 63 0 - 6.9-11.8 QG2 ILE 28 - HD22 ASN 68 far 0 91 0 - 7.9-12.0 HB3 LEU 55 - HD22 ASN 68 far 0 70 0 - 8.0-9.8 QG2 VAL 6 - HD22 ASN 68 far 0 68 0 - 8.8-14.1 QG1 VAL 6 - HD22 ASN 68 far 0 57 0 - 9.0-13.8 QG2 ILE 23 - HD22 ASN 68 far 0 100 0 - 9.9-12.8 Violated in 3 structures by 0.16 A. Peak 9774 from nnoeabs.peaks (1.09, 7.99, 114.06 ppm; 4.39 A): 0 out of 4 assignments used, quality = 0.00: HG12 ILE 11 - HD22 ASN 68 far 0 61 0 - 6.2-11.9 QG2 THR 8 - HD22 ASN 68 far 0 100 0 - 7.7-11.1 HB2 LEU 51 - HD22 ASN 68 far 0 94 0 - 7.9-13.4 HG LEU 51 - HD22 ASN 68 far 0 85 0 - 8.0-11.1 Violated in 20 structures by 2.18 A. Peak 9775 from nnoeabs.peaks (1.39, 7.99, 114.06 ppm; 4.97 A): 1 out of 3 assignments used, quality = 0.31: QB ALA 64 + HD22 ASN 68 OK 31 99 40 78 3.8-7.5 9695/6914=52...(3) HG13 ILE 11 - HD22 ASN 68 far 0 63 0 - 7.1-12.4 HB3 LYS 52 - HD22 ASN 68 far 0 99 0 - 8.9-13.1 Violated in 18 structures by 1.45 A. Peak 9777 from nnoeabs.peaks (3.88, 7.05, 114.06 ppm; 4.94 A): 2 out of 4 assignments used, quality = 0.89: HA VAL 69 + HD21 ASN 68 OK 83 98 85 100 3.0-7.7 9874/9784=63...(18) HA GLN 81 + HE21 GLN 81 OK 35 45 100 78 2.1-4.5 5.9=59, 10659/1.7=31...(6) HD3 PRO 43 - HE21 GLN 81 far 4 45 10 - 5.1-12.8 HA ILE 61 - HD21 ASN 68 far 0 87 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 9778 from nnoeabs.peaks (7.05, 7.59, 117.20 ppm; 4.89 A): 2 out of 4 assignments used, quality = 1.00: HD21 ASN 68 + H ASN 68 OK 100 100 100 100 2.8-5.4 6908=100, 1.7/6914=94...(12) HE22 GLN 72 + H ASN 68 OK 45 98 65 71 5.9-6.9 9870/6896=29...(5) QD PHE 10 - H ASN 68 poor 16 100 25 64 6.2-7.1 10466/6890=29...(4) HH2 TRP 48 - H ASN 68 far 0 79 0 - 9.6-11.0 Violated in 17 structures by 0.13 A. Peak 9780 from nnoeabs.peaks (7.69, 7.05, 114.06 ppm; 5.06 A): 1 out of 4 assignments used, quality = 1.00: H VAL 69 + HD21 ASN 68 OK 100 100 100 100 3.1-5.8 6905/6908=76...(13) H LYS 84 - HE21 GLN 81 poor 12 33 70 53 4.4-7.3 6.2/9770=24, 5.1/9770=22...(6) QD PHE 79 - HE21 GLN 81 far 0 48 0 - 7.7-10.8 HE3 TRP 16 - HE21 GLN 81 far 0 48 0 - 9.4-14.2 Violated in 2 structures by 0.06 A. Peak 9781 from nnoeabs.peaks (7.72, 7.99, 114.06 ppm; 4.66 A): 1 out of 1 assignment used, quality = 0.71: H VAL 69 + HD22 ASN 68 OK 71 71 100 99 1.8-4.4 4.0/9773=54, 4.0/8448=53...(10) Violated in 0 structures by 0.00 A. Peak 9784 from nnoeabs.peaks (6.94, 7.05, 114.06 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.77: HE21 GLN 72 + HD21 ASN 68 OK 77 98 85 93 2.7-6.5 9785/1.7=68, 7012=32...(9) HE22 GLN 19 - HE21 GLN 81 far 0 47 0 - 9.7-16.6 Violated in 3 structures by 0.35 A. Peak 9785 from nnoeabs.peaks (6.94, 7.99, 114.06 ppm; 4.00 A): 1 out of 1 assignment used, quality = 0.88: HE21 GLN 72 + HD22 ASN 68 OK 88 98 95 94 3.8-5.7 9784/1.7=82...(4) Violated in 17 structures by 0.29 A. Peak 9810 from nnoeabs.peaks (0.44, 7.68, 117.25 ppm; 5.04 A): 3 out of 4 assignments used, quality = 1.00: QD1 LEU 55 + H VAL 69 OK 99 99 100 100 4.1-4.5 8451/2188=98...(13) QD1 LEU 70 + H VAL 69 OK 94 95 100 99 4.9-5.4 4.4/6941=76...(8) QD2 LEU 51 + H VAL 69 OK 38 61 100 62 5.1-6.2 11169/2182=40...(4) HB2 LYS 52 - H VAL 69 far 0 70 0 - 7.4-10.1 Violated in 0 structures by 0.00 A. Peak 9824 from nnoeabs.peaks (2.98, 8.17, 121.05 ppm; 4.60 A): 3 out of 4 assignments used, quality = 0.99: HB3 ASN 68 + H LEU 70 OK 84 84 100 100 4.8-5.4 4.4/6941=67, 3.8/6939=60...(11) HB2 ASN 68 + H LEU 70 OK 83 84 100 99 4.6-5.8 4.4/6941=67, 3.8/6939=60...(11) HB2 ASN 71 + H LEU 70 OK 71 73 100 97 4.2-5.4 4.1/6959=70, 4.4/6988=50...(7) HE2 LYS 52 - H LEU 70 far 0 73 0 - 7.1-9.7 Violated in 0 structures by 0.00 A. Peak 9825 from nnoeabs.peaks (3.13, 8.17, 121.05 ppm; 5.13 A): 2 out of 2 assignments used, quality = 0.98: HB3 ASN 71 + H LEU 70 OK 94 95 100 99 4.2-5.7 2264/6959=85...(6) HA LYS 52 + H LEU 70 OK 57 87 70 94 5.7-6.9 8330/6950=74...(7) Violated in 15 structures by 0.06 A. Peak 9830 from nnoeabs.peaks (9.50, 8.17, 121.05 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 48 + H LEU 70 OK 100 100 100 100 4.6-5.8 9309=99, 9341/3.0=80...(16) Violated in 20 structures by 0.44 A. Peak 9847 from nnoeabs.peaks (9.51, 8.94, 120.78 ppm; 4.94 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 48 + H ASN 71 OK 100 100 100 100 4.3-5.1 9306=95, 9341/3.6=80...(13) Violated in 1 structures by 0.01 A. Peak 9848 from nnoeabs.peaks (4.51, 6.80, 111.21 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: HA ASN 68 + HD21 ASN 71 OK 100 100 100 100 4.8-5.2 9849/1.7=78, 2148/3.5=76...(7) HA ASP 65 - HD21 ASN 71 far 0 63 0 - 9.9-10.6 Violated in 20 structures by 0.72 A. Peak 9849 from nnoeabs.peaks (4.51, 7.79, 111.21 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.99: HA ASN 68 + HD22 ASN 71 OK 99 100 100 100 3.1-3.5 9848/1.7=76, 2148/3.5=75...(9) HA ASP 65 - HD22 ASN 71 far 0 73 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 9850 from nnoeabs.peaks (2.63, 8.94, 120.78 ppm; 5.00 A): 1 out of 3 assignments used, quality = 1.00: HG3 GLN 72 + H ASN 71 OK 100 100 100 100 3.6-3.9 7000/6990=93, 9889=91...(9) HB3 PHE 10 - H ASN 71 far 0 81 0 - 8.6-9.6 HB3 ASP 65 - H ASN 71 far 0 91 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 9851 from nnoeabs.peaks (0.89, 8.94, 120.78 ppm; 3.97 A): 2 out of 6 assignments used, quality = 1.00: QG1 VAL 69 + H ASN 71 OK 99 100 100 99 4.9-5.3 2188/6957=56...(13) QG2 ILE 67 + H ASN 71 OK 97 98 100 100 3.5-4.0 9742=76, 2109/6955=49...(15) QD1 LEU 51 - H ASN 71 far 0 77 0 - 6.1-9.1 QG2 ILE 11 - H ASN 71 far 0 65 0 - 8.5-9.3 QG1 VAL 103 - H ASN 71 far 0 96 0 - 9.7-12.5 QG2 VAL 103 - H ASN 71 far 0 99 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 9852 from nnoeabs.peaks (0.81, 8.94, 120.78 ppm; 4.91 A): 3 out of 9 assignments used, quality = 0.99: QD1 ILE 67 + H ASN 71 OK 95 100 95 100 5.0-6.6 2135/9742=84...(12) QG2 VAL 69 + H ASN 71 OK 81 81 100 100 4.0-4.2 4.2/6959=74, 4.0/6957=64...(18) QD1 LEU 12 + H ASN 71 OK 39 59 95 69 5.2-6.5 2.1/10846=31...(8) QG2 VAL 25 - H ASN 71 poor 8 57 35 41 6.1-8.9 8468/6964=13...(9) QG2 VAL 102 - H ASN 71 far 0 73 0 - 6.6-7.7 HG2 LYS 52 - H ASN 71 far 0 97 0 - 7.7-10.4 QG2 ILE 23 - H ASN 71 far 0 100 0 - 8.6-9.1 HB3 LEU 55 - H ASN 71 far 0 61 0 - 9.2-10.0 QD2 LEU 36 - H ASN 71 far 0 95 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 9857 from nnoeabs.peaks (1.52, 7.77, 120.55 ppm; 3.77 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 73 + H GLN 72 OK 100 100 100 100 4.0-4.2 2.9/7003=72, 9896=61...(18) HG LEU 12 - H GLN 72 far 0 100 0 - 6.7-7.3 HB3 LEU 51 - H GLN 72 far 0 59 0 - 8.6-10.3 Violated in 20 structures by 0.34 A. Peak 9858 from nnoeabs.peaks (0.88, 7.77, 120.55 ppm; 4.18 A): 3 out of 8 assignments used, quality = 0.99: QG1 VAL 69 + H GLN 72 OK 97 98 100 100 5.4-5.5 2189/6987=74...(12) QD1 LEU 12 + H GLN 72 OK 70 71 100 98 4.6-5.6 2.1/9877=69, ~9878=37...(12) QG2 ILE 67 + H GLN 72 OK 30 91 35 95 5.5-5.9 9742/6990=51...(6) QG2 VAL 25 - H GLN 72 far 0 73 0 - 6.3-9.3 QD1 LEU 51 - H GLN 72 far 0 90 0 - 6.9-9.2 QG2 ILE 11 - H GLN 72 far 0 81 0 - 7.3-8.3 QG1 VAL 103 - H GLN 72 far 0 99 0 - 8.5-11.1 QG2 VAL 103 - H GLN 72 far 0 96 0 - 8.5-9.9 Violated in 20 structures by 0.31 A. Peak 9859 from nnoeabs.peaks (0.79, 7.77, 120.55 ppm; 4.39 A): 1 out of 7 assignments used, quality = 0.99: QG2 VAL 69 + H GLN 72 OK 99 99 100 100 4.9-5.2 2183/6987=77...(14) QD1 ILE 23 - H GLN 72 far 0 71 0 - 6.8-7.4 QD1 ILE 67 - H GLN 72 far 0 97 0 - 7.3-8.4 QG2 ILE 23 - H GLN 72 far 0 96 0 - 7.5-8.1 HG2 LYS 52 - H GLN 72 far 0 100 0 - 9.2-12.2 QD2 LEU 36 - H GLN 72 far 0 100 0 - 9.8-10.9 QD1 ILE 11 - H GLN 72 far 0 91 0 - 9.9-10.7 Violated in 20 structures by 0.69 A. Peak 9869 from nnoeabs.peaks (0.88, 6.96, 110.41 ppm; 4.28 A): 2 out of 9 assignments used, quality = 0.98: QG1 VAL 69 + HE21 GLN 72 OK 95 95 100 100 3.8-4.5 9798=95, 9870/1.7=79...(12) QG2 VAL 102 + HE21 GLN 72 OK 53 65 100 81 4.0-5.6 10830=26, 9863/4.5=26...(10) QG2 ILE 11 - HE21 GLN 72 lone 6 87 70 9 3.8-6.5 8447/9784=6, 9867/3.5=2 QG2 VAL 103 - HE21 GLN 72 far 5 92 5 - 5.0-7.8 QG2 VAL 25 - HE21 GLN 72 far 4 81 5 - 5.5-9.2 QD1 LEU 12 - HE21 GLN 72 far 4 79 5 - 4.5-7.0 QG1 VAL 103 - HE21 GLN 72 far 0 100 0 - 5.8-10.0 QG2 ILE 67 - HE21 GLN 72 far 0 85 0 - 6.3-8.2 QD1 LEU 51 - HE21 GLN 72 far 0 94 0 - 8.2-10.5 Violated in 0 structures by 0.00 A. Peak 9870 from nnoeabs.peaks (0.88, 7.06, 110.41 ppm; 4.20 A): 1 out of 8 assignments used, quality = 0.97: QG1 VAL 69 + HE22 GLN 72 OK 97 98 100 100 4.2-5.3 9798/1.7=84...(14) QG2 ILE 11 - HE22 GLN 72 far 4 81 5 - 5.2-7.4 QG2 VAL 25 - HE22 GLN 72 far 4 73 5 - 5.4-9.7 QD1 LEU 12 - HE22 GLN 72 far 4 71 5 - 3.7-6.6 QG2 VAL 103 - HE22 GLN 72 far 0 96 0 - 5.9-8.5 QG2 ILE 67 - HE22 GLN 72 far 0 91 0 - 6.0-7.5 QG1 VAL 103 - HE22 GLN 72 far 0 99 0 - 7.0-10.5 QD1 LEU 51 - HE22 GLN 72 far 0 90 0 - 7.5-10.3 Violated in 19 structures by 0.93 A. Peak 9874 from nnoeabs.peaks (3.87, 6.96, 110.41 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 69 + HE21 GLN 72 OK 100 100 100 100 2.5-3.7 9876/1.7=88...(15) Violated in 0 structures by 0.00 A. Peak 9876 from nnoeabs.peaks (3.87, 7.06, 110.41 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 69 + HE22 GLN 72 OK 100 100 100 100 1.9-3.9 9874/1.7=63...(18) Violated in 0 structures by 0.00 A. Peak 9877 from nnoeabs.peaks (0.63, 7.77, 120.55 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 12 + H GLN 72 OK 100 100 100 100 3.6-4.3 8488/7003=74...(14) Violated in 0 structures by 0.00 A. Peak 9885 from nnoeabs.peaks (0.79, 6.96, 110.41 ppm; 4.81 A): 1 out of 7 assignments used, quality = 0.99: QG2 VAL 69 + HE21 GLN 72 OK 99 99 100 100 5.0-6.0 8460=99, 2.1/9798=94...(12) QD1 ILE 11 - HE21 GLN 72 far 0 87 0 - 6.4-9.1 QG2 ILE 23 - HE21 GLN 72 far 0 98 0 - 7.6-10.2 QD1 ILE 23 - HE21 GLN 72 far 0 65 0 - 7.7-9.6 QD1 ILE 67 - HE21 GLN 72 far 0 99 0 - 8.5-9.3 QD2 LEU 36 - HE21 GLN 72 far 0 100 0 - 8.7-10.4 QG2 ILE 28 - HE21 GLN 72 far 0 99 0 - 9.4-10.9 Violated in 20 structures by 1.02 A. Peak 9886 from nnoeabs.peaks (0.81, 7.06, 110.41 ppm; 4.51 A): 2 out of 7 assignments used, quality = 0.90: QG2 VAL 69 + HE22 GLN 72 OK 73 77 95 100 4.4-6.0 2.1/9870=81, 3.2/9876=70...(14) QG2 VAL 102 + HE22 GLN 72 OK 63 77 100 82 3.6-5.0 9862/7016=27...(9) QD1 LEU 12 - HE22 GLN 72 far 10 63 15 - 3.7-6.6 QG2 VAL 25 - HE22 GLN 72 far 3 61 5 - 5.4-9.7 QG2 ILE 23 - HE22 GLN 72 far 0 100 0 - 6.7-9.4 QD1 ILE 67 - HE22 GLN 72 far 0 99 0 - 8.2-8.8 QD2 LEU 36 - HE22 GLN 72 far 0 93 0 - 9.1-11.1 Violated in 3 structures by 0.03 A. Peak 9894 from nnoeabs.peaks (6.71, 8.38, 120.97 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: HD1 TRP 48 + H ALA 73 OK 100 100 100 100 4.2-5.0 8478/2.9=82, 2.6/9308=71...(12) HD22 ASN 78 - H ALA 73 far 0 59 0 - 8.8-10.0 Violated in 17 structures by 0.20 A. Peak 9895 from nnoeabs.peaks (9.52, 8.38, 120.97 ppm; 5.33 A): 1 out of 1 assignment used, quality = 0.95: HE1 TRP 48 + H ALA 73 OK 95 95 100 100 4.2-4.7 9308=95, 9345/2.9=93...(16) Violated in 0 structures by 0.00 A. Peak 9901 from nnoeabs.peaks (0.49, 8.38, 120.97 ppm; 4.56 A): 2 out of 4 assignments used, quality = 0.98: QD2 LEU 51 + H ALA 73 OK 96 96 100 99 4.4-5.2 8466/7023=63...(13) QG2 VAL 14 + H ALA 73 OK 61 99 70 88 5.7-6.3 8090/2.9=40...(11) HG12 ILE 77 - H ALA 73 far 15 99 15 - 5.8-8.0 HB2 LYS 52 - H ALA 73 far 0 93 0 - 9.0-11.3 Violated in 9 structures by 0.06 A. Peak 9902 from nnoeabs.peaks (-0.15, 8.38, 120.97 ppm; 5.18 A): 1 out of 1 assignment used, quality = 0.93: QD2 LEU 70 + H ALA 73 OK 93 93 100 100 4.9-5.3 8496/2.9=88...(13) Violated in 7 structures by 0.03 A. Peak 9908 from nnoeabs.peaks (0.61, 8.47, 115.55 ppm; 5.29 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 12 + H THR 74 OK 97 97 100 100 4.2-4.5 8488/7036=94...(9) QD1 ILE 77 + H THR 74 OK 81 81 100 100 4.0-4.8 8497/3.0=77, 9978/3.6=61...(15) Violated in 0 structures by 0.00 A. Peak 9910 from nnoeabs.peaks (2.27, 8.47, 115.55 ppm; 5.18 A): 4 out of 5 assignments used, quality = 1.00: HB3 GLN 72 + H THR 74 OK 100 100 100 100 5.0-6.2 3.0/7042=82, 4.6/7036=75...(7) HB2 GLU 75 + H THR 74 OK 99 100 100 99 4.9-6.4 4.0/7049=78...(15) HB3 GLU 75 + H THR 74 OK 99 100 100 99 5.0-6.4 4.0/7049=78...(13) HG2 GLN 72 + H THR 74 OK 87 93 95 99 5.4-6.7 2304/7042=72...(7) HG3 GLU 101 - H THR 74 far 0 99 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 9913 from nnoeabs.peaks (6.71, 8.47, 115.55 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.98: HD1 TRP 48 + H THR 74 OK 98 98 100 100 3.0-3.9 2.6/9307=82, 9914/3.0=72...(9) HD22 ASN 78 - H THR 74 far 0 75 0 - 6.3-7.4 HE21 GLN 49 - H THR 74 far 0 70 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 9944 from nnoeabs.peaks (6.74, 7.53, 118.75 ppm; 5.03 A): 2 out of 3 assignments used, quality = 1.00: HD22 ASN 78 + H GLU 75 OK 100 100 100 100 5.3-6.4 8482/7059=84...(13) HE21 GLN 86 + H LEU 83 OK 92 92 100 100 3.7-3.8 7506=78, 10138/3.0=70...(12) HE21 GLN 89 - H LEU 83 far 10 98 10 - 6.0-12.9 Violated in 0 structures by 0.00 A. Peak 9986 from nnoeabs.peaks (4.05, 7.57, 111.17 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 75 + HD21 ASN 78 OK 100 100 100 100 2.7-3.4 10496/1.7=80...(15) Violated in 0 structures by 0.00 A. Peak 9987 from nnoeabs.peaks (4.05, 6.75, 111.17 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 75 + HD22 ASN 78 OK 100 100 100 100 4.1-4.9 10496=100, 9986/1.7=99...(12) Violated in 0 structures by 0.00 A. Peak 9988 from nnoeabs.peaks (0.98, 8.45, 116.32 ppm; 5.07 A): 3 out of 4 assignments used, quality = 1.00: QG2 THR 37 + H LEU 55 OK 95 95 100 100 3.9-4.6 9176=97, 8258/6707=86...(15) QG1 VAL 25 + H LEU 55 OK 93 97 100 95 4.7-5.8 2.1/9505=42...(11) QG2 THR 74 + H ASN 78 OK 89 90 100 99 4.1-4.6 8515/7122=68...(14) QG1 VAL 14 - H ASN 78 far 0 65 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 9993 from nnoeabs.peaks (6.95, 8.16, 121.94 ppm; 4.54 A): 2 out of 6 assignments used, quality = 0.97: HZ PHE 99 + H PHE 79 OK 96 97 100 99 3.7-5.7 9992/7146=63...(6) HD22 ASN 108 + H LEU 109 OK 33 64 100 52 3.1-5.8 10741/4.7=37, 3.5/7140=23 HD2 HIS 7 - H VAL 6 far 3 60 5 - 5.1-8.7 QE PHE 41 - H LEU 109 far 0 54 0 - 6.6-20.7 H ILE 61 - H VAL 6 far 0 46 0 - 8.4-13.8 H LEU 17 - H LEU 109 far 0 51 0 - 9.5-21.3 Violated in 0 structures by 0.00 A. Peak 9994 from nnoeabs.peaks (7.58, 8.16, 121.94 ppm; 5.13 A): 1 out of 1 assignment used, quality = 0.92: HD21 ASN 78 + H PHE 79 OK 92 92 100 100 5.0-5.3 3.5/7141=83, 3.5/2484=71...(5) Violated in 15 structures by 0.05 A. Peak 9996 from nnoeabs.peaks (9.45, 8.16, 121.94 ppm; 5.35 A): 1 out of 1 assignment used, quality = 0.97: H GLN 81 + H PHE 79 OK 97 100 100 98 3.8-4.3 10356/7150=82...(6) Violated in 0 structures by 0.00 A. Peak 10001 from nnoeabs.peaks (0.94, 8.88, 119.68 ppm; 4.97 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 76 + H TRP 80 OK 100 100 100 100 3.5-5.3 3.2/7152=86...(15) QG1 VAL 14 + H TRP 80 OK 68 100 90 75 5.6-6.6 9983/7153=30...(9) QG2 THR 74 - H TRP 80 far 0 94 0 - 7.6-8.2 Violated in 0 structures by 0.00 A. Peak 10002 from nnoeabs.peaks (0.61, 8.88, 119.68 ppm; 5.31 A): 2 out of 3 assignments used, quality = 0.98: QD1 LEU 83 + H TRP 80 OK 98 98 100 100 3.8-4.6 11198/11037=72...(17) QD1 ILE 77 + H TRP 80 OK 22 81 30 90 6.7-7.0 3.9/7153=81...(4) QD2 LEU 12 - H TRP 80 far 0 97 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 10003 from nnoeabs.peaks (0.31, 8.88, 119.68 ppm; 4.53 A): 2 out of 2 assignments used, quality = 1.00: QG1 VAL 21 + H TRP 80 OK 99 100 100 99 4.9-5.5 8511/7153=67...(14) QG2 VAL 76 + H TRP 80 OK 94 95 100 99 5.3-5.8 3.2/7152=76...(11) Violated in 20 structures by 0.17 A. Peak 10009 from nnoeabs.peaks (8.88, 9.45, 118.83 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: * H TRP 80 + H GLN 81 OK 100 100 100 100 2.7-2.9 4.6=100 Violated in 0 structures by 0.00 A. Peak 10012 from nnoeabs.peaks (2.50, 7.21, 111.36 ppm; 4.89 A): 2 out of 2 assignments used, quality = 0.95: HG3 GLN 86 + HD21 ASN 85 OK 87 100 100 87 3.3-6.3 10013/1.7=41...(7) HG3 GLN 81 + HD21 ASN 85 OK 63 100 80 79 3.1-7.2 1.8/10650=35...(6) Violated in 0 structures by 0.00 A. Peak 10013 from nnoeabs.peaks (2.50, 7.98, 111.36 ppm; 5.16 A): 2 out of 2 assignments used, quality = 0.99: HG3 GLN 86 + HD22 ASN 85 OK 96 100 100 96 2.8-5.4 10012/1.7=51, 10644=47...(9) HG3 GLN 81 + HD22 ASN 85 OK 76 99 90 85 4.1-7.0 10644=42, 10012/1.7=36...(6) Violated in 0 structures by 0.00 A. Peak 10014 from nnoeabs.peaks (4.41, 7.21, 111.36 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 82 + HD21 ASN 85 OK 100 100 100 100 2.0-4.2 10386=96, 10389/1.7=90...(9) HA ASN 78 - HD21 ASN 85 far 0 71 0 - 8.3-10.5 Violated in 0 structures by 0.00 A. Peak 10015 from nnoeabs.peaks (4.42, 7.98, 111.36 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.98: HA ASP 82 + HD22 ASN 85 OK 98 99 100 99 2.3-3.5 10389=93, 10386/1.7=72...(9) Violated in 0 structures by 0.00 A. Peak 10020 from nnoeabs.peaks (3.81, 7.56, 116.39 ppm; 4.81 A): 1 out of 3 assignments used, quality = 0.99: HA LYS 84 + H GLN 86 OK 99 100 100 99 4.3-4.8 10051/7504=77...(6) HA TRP 80 - H GLN 86 far 0 68 0 - 7.4-8.0 HB2 PHE 79 - H GLN 86 far 0 95 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 10021 from nnoeabs.peaks (3.69, 7.56, 116.39 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.97: HA LEU 83 + H GLN 86 OK 97 100 100 98 2.7-3.2 10025/7499=55...(11) Violated in 0 structures by 0.00 A. Peak 10029 from nnoeabs.peaks (2.90, 6.76, 112.58 ppm; 4.53 A): 2 out of 7 assignments used, quality = 0.99: HE3 LYS 88 + HE21 GLN 86 OK 89 98 100 90 4.1-5.4 10084/10583=32...(9) HE2 LYS 88 + HE21 GLN 86 OK 87 96 95 96 3.4-6.1 10083/4.6=38...(11) HB2 ASN 85 - HE21 GLN 86 far 0 100 0 - 6.5-8.6 HE3 LYS 88 - HE21 GLN 89 far 0 51 0 - 6.9-11.2 HE2 LYS 88 - HE21 GLN 89 far 0 49 0 - 7.8-11.5 HB2 ASN 85 - HE21 GLN 89 far 0 54 0 - 8.0-16.7 HB3 ASN 78 - HE21 GLN 86 far 0 100 0 - 8.3-11.0 Violated in 2 structures by 0.01 A. Peak 10030 from nnoeabs.peaks (3.69, 7.27, 112.58 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 83 + HE22 GLN 86 OK 100 100 100 100 1.9-2.1 10138/1.7=78, ~7506=58...(18) HB3 PHE 79 - HE22 GLN 86 far 0 82 0 - 7.0-8.8 Violated in 0 structures by 0.00 A. Peak 10031 from nnoeabs.peaks (2.92, 7.27, 112.58 ppm; 4.94 A): 3 out of 4 assignments used, quality = 0.98: HB3 ASP 82 + HE22 GLN 86 OK 91 92 100 99 2.0-4.4 1.8/10032=87, ~10033=70...(5) HE3 LYS 88 + HE22 GLN 86 OK 63 65 100 96 4.7-6.0 ~10029=33, 10029/1.7=33...(12) HB2 ASN 85 + HE22 GLN 86 OK 41 92 55 80 5.0-7.3 4.4/7503=51...(5) HB3 ASN 78 - HE22 GLN 86 far 0 95 0 - 8.6-10.8 Violated in 0 structures by 0.00 A. Peak 10032 from nnoeabs.peaks (2.69, 7.27, 112.58 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.94: HB2 ASP 82 + HE22 GLN 86 OK 94 96 100 98 2.2-4.0 10033/1.7=85, 10379=56...(6) HB2 ASN 87 - HE22 GLN 86 far 0 100 0 - 7.1-8.4 HE2 LYS 84 - HE22 GLN 86 far 0 100 0 - 8.2-10.8 Violated in 0 structures by 0.00 A. Peak 10033 from nnoeabs.peaks (2.69, 6.76, 112.58 ppm; 4.39 A): 1 out of 6 assignments used, quality = 0.93: HB2 ASP 82 + HE21 GLN 86 OK 93 96 100 97 2.3-4.3 10032/1.7=72...(8) HB2 ASN 87 - HE21 GLN 89 poor 11 55 20 - 4.8-11.9 HE2 LYS 84 - HE21 GLN 89 far 3 55 5 - 5.1-18.3 HB2 ASP 82 - HE21 GLN 89 far 0 49 0 - 8.6-14.5 HB2 ASN 87 - HE21 GLN 86 far 0 100 0 - 8.6-9.3 HE2 LYS 84 - HE21 GLN 86 far 0 100 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 10044 from nnoeabs.peaks (1.52, 6.76, 112.58 ppm; 4.47 A): 3 out of 8 assignments used, quality = 0.99: HD3 LYS 88 + HE21 GLN 86 OK 92 100 95 97 2.6-6.2 10085/10583=31...(15) HD2 LYS 88 + HE21 GLN 86 OK 73 100 75 98 2.6-6.4 10085/10583=35...(15) HB3 LEU 83 + HE21 GLN 86 OK 71 71 100 100 4.6-5.6 3.1/10583=67...(12) HB3 LEU 83 - HE21 GLN 89 poor 11 32 35 - 3.9-10.7 HD2 LYS 88 - HE21 GLN 89 far 3 55 5 - 5.9-10.6 HB3 LYS 84 - HE21 GLN 89 far 0 54 0 - 6.1-16.0 HD3 LYS 88 - HE21 GLN 89 far 0 55 0 - 6.9-10.7 HB3 LYS 84 - HE21 GLN 86 far 0 100 0 - 7.7-8.7 Violated in 5 structures by 0.03 A. Peak 10046 from nnoeabs.peaks (0.57, 6.76, 112.58 ppm; 3.78 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 83 + HE21 GLN 86 OK 99 100 100 99 2.0-2.4 10583=74, 10579/10138=42...(17) QD1 LEU 83 + HE21 GLN 86 OK 66 70 100 96 4.4-4.9 2.1/10583=60...(12) QD1 LEU 83 - HE21 GLN 89 far 3 31 10 - 3.2-8.9 QD2 LEU 83 - HE21 GLN 89 far 0 54 0 - 5.4-9.0 Violated in 0 structures by 0.00 A. Peak 10047 from nnoeabs.peaks (1.51, 7.27, 112.58 ppm; 5.50 A): 2 out of 3 assignments used, quality = 1.00: HD2 LYS 88 + HE22 GLN 86 OK 98 99 100 99 2.7-6.9 10676/1.7=44...(12) HD3 LYS 88 + HE22 GLN 86 OK 98 99 100 98 2.9-6.3 10676/1.7=44...(12) HB3 LYS 84 - HE22 GLN 86 lone 2 100 90 2 6.2-7.1 Violated in 4 structures by 0.03 A. Peak 10049 from nnoeabs.peaks (0.57, 7.27, 112.58 ppm; 4.14 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 83 + HE22 GLN 86 OK 99 100 100 100 1.9-2.6 10583/1.7=76...(19) QD1 LEU 83 + HE22 GLN 86 OK 67 70 100 96 4.3-4.6 ~10583=50, 3.8/10030=44...(13) Violated in 0 structures by 0.00 A. Peak 10050 from nnoeabs.peaks (1.35, 8.09, 117.37 ppm; 5.25 A): 3 out of 4 assignments used, quality = 0.95: HG3 LYS 88 + H ASN 87 OK 78 79 100 99 4.3-6.0 4.9/7549=78...(7) HG3 LYS 84 + H ASN 87 OK 63 85 90 82 5.8-7.7 4.0/10051=75, 5.1/6678=26 HG LEU 83 + H ASN 87 OK 37 100 60 62 6.4-7.4 10038/7525=30...(4) HD3 LYS 84 - H ASN 87 poor 15 91 25 66 5.0-8.6 5.4/10051=56, 6.2/6678=20 Violated in 3 structures by 0.01 A. Peak 10051 from nnoeabs.peaks (3.81, 8.09, 117.37 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: HA LYS 84 + H ASN 87 OK 100 100 100 100 4.0-4.3 10663=95, 10052/3370=61...(8) HA TRP 80 - H ASN 87 far 0 68 0 - 7.9-9.2 Violated in 18 structures by 0.16 A. Peak 10053 from nnoeabs.peaks (3.82, 8.04, 118.59 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.94: HA LYS 84 + H LYS 88 OK 94 99 100 95 5.2-6.0 10051/7549=80...(3) HB2 PHE 79 - H LYS 88 far 0 84 0 - 9.2-12.4 HB3 TRP 16 - H LYS 88 far 0 63 0 - 10.0-14.1 Violated in 20 structures by 0.98 A. Peak 10054 from nnoeabs.peaks (3.69, 8.04, 118.59 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 83 + H LYS 88 OK 100 100 100 100 2.8-3.9 11197=93, 10579/10594=74...(17) Violated in 0 structures by 0.00 A. Peak 10055 from nnoeabs.peaks (8.79, 8.09, 117.37 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.90: H ASN 85 + H ASN 87 OK 90 92 100 97 3.4-3.9 3.6/10051=78...(4) H ILE 90 - H ASN 87 far 0 100 0 - 7.4-9.9 Violated in 0 structures by 0.00 A. Peak 10068 from nnoeabs.peaks (1.84, 8.04, 118.59 ppm; 4.63 A): 2 out of 2 assignments used, quality = 1.00: HB3 GLN 86 + H LYS 88 OK 100 100 100 100 2.4-3.5 7525/7549=74...(18) HB2 GLN 89 + H LYS 88 OK 23 90 30 85 4.7-7.4 4.0/7566=53, 3.0/7555=27...(8) Violated in 0 structures by 0.00 A. Peak 10069 from nnoeabs.peaks (2.28, 8.04, 118.59 ppm; 4.56 A): 3 out of 4 assignments used, quality = 1.00: HB2 GLN 86 + H LYS 88 OK 97 98 100 100 2.5-3.6 3342/7549=70...(14) HG2 GLN 86 + H LYS 88 OK 96 100 100 97 5.2-5.4 3360/7549=67...(9) HG2 GLN 89 + H LYS 88 OK 44 73 70 85 3.9-6.6 4.9/7566=42, 4.0/7555=21...(14) HG3 GLU 94 - H LYS 88 far 0 85 0 - 8.2-17.4 Violated in 0 structures by 0.00 A. Peak 10070 from nnoeabs.peaks (0.57, 8.04, 118.59 ppm; 4.59 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 83 + H LYS 88 OK 99 99 100 100 3.3-4.4 10594=99, 10565/3413=80...(19) QD1 LEU 83 + H LYS 88 OK 77 77 100 99 4.3-5.7 2.1/10594=85...(15) Violated in 0 structures by 0.00 A. Peak 10091 from nnoeabs.peaks (4.58, 6.74, 112.17 ppm; 5.08 A): 0 out of 1 assignment used, quality = 0.00: HA ASP 18 - HE21 GLN 89 lone 0 87 25 1 3.2-14.8 Violated in 19 structures by 3.94 A. Peak 10092 from nnoeabs.peaks (2.15, 8.27, 119.85 ppm; 4.96 A): 2 out of 3 assignments used, quality = 1.00: HB3 GLU 94 + H ALA 93 OK 100 100 100 100 4.6-6.3 9474/2.9=78, 3.9/7177=71...(8) HG2 GLU 94 + H ALA 93 OK 100 100 100 100 3.7-5.2 10113/2.9=82...(6) HG12 ILE 90 - H ALA 93 lone 0 97 25 1 3.8-10.7 Violated in 0 structures by 0.00 A. Peak 10108 from nnoeabs.peaks (0.67, 7.65, 119.59 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.84: QD1 ILE 90 + H GLU 94 OK 84 99 85 100 1.9-8.8 10115/2609=76...(9) Violated in 11 structures by 0.76 A. Peak 10109 from nnoeabs.peaks (-0.01, 7.65, 119.59 ppm; 4.79 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 95 + H GLU 94 OK 97 98 100 99 4.1-4.6 2.9/7185=90, 3.7/7186=58...(6) Violated in 0 structures by 0.00 A. Peak 10121 from nnoeabs.peaks (0.68, 7.54, 124.41 ppm; 5.06 A): 1 out of 2 assignments used, quality = 0.76: QD1 ILE 90 + H ALA 95 OK 76 95 80 100 2.0-8.6 11184=95, 10124/2.9=87...(13) QG2 VAL 21 - H ALA 95 far 0 93 0 - 8.5-12.1 Violated in 5 structures by 0.60 A. Peak 10135 from nnoeabs.peaks (1.31, 7.97, 115.44 ppm; 4.83 A): 2 out of 3 assignments used, quality = 1.00: QB ALA 93 + H GLN 96 OK 100 100 100 100 4.2-5.0 2.1/7200=87, 10099=81...(8) HB3 LYS 98 + H GLN 96 OK 79 100 100 79 4.6-6.2 10154/3.6=68...(3) HG3 LYS 88 - H GLN 96 far 0 99 0 - 9.4-14.8 Violated in 0 structures by 0.00 A. Peak 10138 from nnoeabs.peaks (3.70, 6.76, 112.58 ppm; 4.64 A): 1 out of 3 assignments used, quality = 0.98: HA LEU 83 + HE21 GLN 86 OK 98 98 100 100 3.2-3.6 3.0/7506=84...(16) HA LEU 83 - HE21 GLN 89 far 5 51 10 - 5.1-11.0 HB3 PHE 79 - HE21 GLN 86 far 0 71 0 - 6.3-8.2 Violated in 0 structures by 0.00 A. Peak 10139 from nnoeabs.peaks (1.31, 7.43, 103.99 ppm; 5.11 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 93 + H GLY 97 OK 99 100 100 99 4.3-6.0 10095/10140=73...(6) HB3 LYS 98 + H GLY 97 OK 98 100 100 98 3.8-5.6 7248/7243=90...(5) Violated in 0 structures by 0.00 A. Peak 10140 from nnoeabs.peaks (3.87, 7.43, 103.99 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.97: HA GLU 94 + H GLY 97 OK 97 100 100 97 3.3-4.1 8520=96, 10095/10139=18 Violated in 7 structures by 0.01 A. Peak 10141 from nnoeabs.peaks (7.26, 7.43, 103.99 ppm; 4.68 A): 1 out of 2 assignments used, quality = 0.90: H PHE 99 + H GLY 97 OK 90 100 100 90 3.9-4.4 10142/7243=80...(4) HZ PHE 79 - H GLY 97 far 0 99 0 - 7.5-11.8 Violated in 0 structures by 0.00 A. Peak 10142 from nnoeabs.peaks (7.26, 7.11, 120.34 ppm; 3.40 A): 1 out of 2 assignments used, quality = 0.92: * H PHE 99 + H LYS 98 OK 92 100 100 92 2.0-2.7 7881=62, 4.2/7248=39...(8) HZ PHE 79 - H LYS 98 far 0 99 0 - 6.6-10.1 Violated in 0 structures by 0.00 A. Peak 10150 from nnoeabs.peaks (3.47, 7.11, 120.34 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.92: HA ALA 95 + H LYS 98 OK 92 99 95 98 2.7-6.7 10132=81, 10154/7248=63...(4) Violated in 1 structures by 0.11 A. Peak 10182 from nnoeabs.peaks (7.28, 8.85, 115.51 ppm; 4.34 A): 2 out of 4 assignments used, quality = 0.98: H PHE 99 + H GLU 101 OK 87 94 95 98 5.2-6.7 3.0/10188=72...(7) QD PHE 99 + H GLU 101 OK 83 84 100 100 2.3-5.2 3.0/10188=71...(15) QE PHE 104 - H GLU 101 poor 13 65 20 - 5.6-7.2 QE PHE 79 - H GLU 101 far 0 75 0 - 9.6-11.0 Violated in 1 structures by 0.03 A. Peak 10188 from nnoeabs.peaks (5.10, 8.85, 115.51 ppm; 3.80 A): 1 out of 1 assignment used, quality = 0.93: HA PHE 99 + H GLU 101 OK 93 100 95 98 3.3-5.3 2778/7262=61...(11) Violated in 1 structures by 0.08 A. Peak 10196 from nnoeabs.peaks (7.31, 7.76, 123.66 ppm; 4.46 A): 2 out of 3 assignments used, quality = 0.99: QD PHE 99 + H VAL 102 OK 96 99 100 97 3.2-5.0 2.7/10214=59...(15) QE PHE 104 + H VAL 102 OK 77 100 100 77 3.9-5.3 8844/4.0=28...(6) QE PHE 79 - H VAL 102 far 0 100 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 10198 from nnoeabs.peaks (3.11, 8.85, 115.51 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: HB3 PHE 99 + H GLU 101 OK 100 100 100 100 3.6-4.0 3.0/10188=76...(9) HB3 ASN 71 - H GLU 101 far 0 100 0 - 8.2-10.7 Violated in 0 structures by 0.00 A. Peak 10203 from nnoeabs.peaks (0.23, 8.85, 115.51 ppm; 5.17 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 102 + H GLU 101 OK 100 100 100 100 5.2-5.7 2.1/8525=99, 4.0/7268=89...(7) HG2 LYS 98 - H GLU 101 far 0 88 0 - 7.3-10.1 Violated in 20 structures by 0.48 A. Peak 10214 from nnoeabs.peaks (3.06, 7.76, 123.66 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.66: HB2 PHE 99 + H VAL 102 OK 66 68 100 98 3.8-4.5 10712/4.0=62...(6) Violated in 0 structures by 0.00 A. Peak 10227 from nnoeabs.peaks (5.16, 8.37, 126.73 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.85: HA LYS 13 + H VAL 103 OK 85 100 100 85 2.8-3.8 10228/2900=63...(3) Violated in 0 structures by 0.00 A. Peak 10236 from nnoeabs.peaks (7.17, 8.62, 127.23 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 104 + H PHE 104 OK 100 100 100 100 2.6-3.4 4.5=100 HD1 TRP 16 - H PHE 104 far 0 91 0 - 7.4-13.4 Violated in 0 structures by 0.00 A. Peak 10243 from nnoeabs.peaks (0.91, 8.62, 127.23 ppm; 4.41 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 103 + H PHE 104 OK 99 99 100 100 3.4-4.0 4.3=100 QG1 VAL 103 + H PHE 104 OK 68 68 100 100 1.9-4.3 4.3=100 QG1 VAL 76 - H PHE 104 far 0 68 0 - 7.6-8.3 QG1 VAL 69 - H PHE 104 far 0 97 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 10248 from nnoeabs.peaks (8.55, 8.86, 116.56 ppm; 5.13 A): 1 out of 1 assignment used, quality = 0.98: H VAL 14 + H SER 105 OK 98 99 100 99 2.8-4.0 10803/3.6=76, 6128=48...(14) Violated in 0 structures by 0.00 A. Peak 10249 from nnoeabs.peaks (4.98, 8.86, 116.56 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.90: HA LEU 15 + H SER 105 OK 90 91 100 99 3.2-4.6 3.6/10733=75...(9) Violated in 0 structures by 0.00 A. Peak 10254 from nnoeabs.peaks (0.87, 8.86, 116.56 ppm; 4.84 A): 3 out of 11 assignments used, quality = 0.94: QG1 VAL 103 + H SER 105 OK 83 100 85 98 3.9-6.6 10252/3.0=54...(15) HG LEU 15 + H SER 105 OK 56 79 75 95 3.7-7.0 2.1/10255=42...(11) QG2 VAL 103 + H SER 105 OK 23 85 30 91 4.8-6.8 ~10252=37, 10231/3.6=36...(14) QD1 LEU 109 - H SER 105 far 0 79 0 - 6.5-12.9 QD2 LEU 17 - H SER 105 far 0 82 0 - 7.1-9.1 QG2 VAL 102 - H SER 105 far 0 75 0 - 7.9-8.8 QG2 ILE 11 - H SER 105 far 0 93 0 - 7.9-9.0 QD1 LEU 12 - H SER 105 far 0 87 0 - 8.0-9.1 QD1 LEU 17 - H SER 105 far 0 70 0 - 8.2-9.8 QG2 VAL 25 - H SER 105 far 0 88 0 - 9.3-10.9 QD1 LEU 51 - H SER 105 far 0 98 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 10255 from nnoeabs.peaks (0.46, 8.86, 116.56 ppm; 5.16 A): 2 out of 3 assignments used, quality = 0.94: QD2 LEU 15 + H SER 105 OK 87 90 100 97 3.4-5.7 4.0/10249=47...(11) QG2 VAL 14 + H SER 105 OK 55 59 100 93 5.3-6.6 4.0/10248=59...(7) QD2 LEU 51 - H SER 105 far 0 97 0 - 9.3-11.7 Violated in 2 structures by 0.02 A. Peak 10267 from nnoeabs.peaks (11.12, 11.12, 131.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 42 + HE1 TRP 42 OK 100 100 - 100 Peak 10268 from nnoeabs.peaks (7.51, 11.12, 131.18 ppm; 5.02 A): 1 out of 3 assignments used, quality = 1.00: * HZ2 TRP 42 + HE1 TRP 42 OK 100 100 100 100 2.8-2.8 2.8=100 H LEU 83 - HE1 TRP 42 far 0 96 0 - 9.3-10.4 HZ2 TRP 16 - HE1 TRP 42 far 0 61 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 10269 from nnoeabs.peaks (6.83, 11.12, 131.18 ppm; 4.71 A): 2 out of 3 assignments used, quality = 1.00: * HD1 TRP 42 + HE1 TRP 42 OK 100 100 100 100 2.6-2.6 2.6=100 HZ2 TRP 80 + HE1 TRP 42 OK 61 93 90 73 2.2-6.5 4.3/10777=42...(8) HZ PHE 41 - HE1 TRP 42 far 0 100 0 - 7.7-13.6 Violated in 0 structures by 0.00 A. Peak 10270 from nnoeabs.peaks (10.45, 6.88, 115.11 ppm; 5.29 A): 1 out of 1 assignment used, quality = 0.99: * HE1 TRP 60 + H TRP 60 OK 99 99 100 100 4.1-4.4 2.6/6783=99, 9582=92...(11) Violated in 0 structures by 0.00 A. Peak 10272 from nnoeabs.peaks (7.32, 9.20, 127.20 ppm; 5.69 A): 3 out of 7 assignments used, quality = 0.99: HE3 TRP 80 + HE1 TRP 80 OK 95 95 100 100 5.3-5.3 5.3=100 H ASN 20 + HE1 TRP 80 OK 65 100 65 100 3.1-8.3 8861=100, 8114/2.8=99...(7) HH2 TRP 16 + HE1 TRP 80 OK 26 61 65 65 5.2-8.5 10008/6.4=40...(5) HZ3 TRP 42 - HE1 TRP 80 far 14 94 15 - 5.9-13.1 HE22 GLN 81 - HE1 TRP 80 lone 5 96 40 13 3.8-11.6 5693/5.9=5, 5703/5.0=4 QE PHE 104 - HE1 TRP 80 far 0 100 0 - 8.0-12.5 QE PHE 79 - HE1 TRP 80 far 0 98 0 - 8.2-11.3 Violated in 0 structures by 0.00 A. Peak 10273 from nnoeabs.peaks (9.20, 9.20, 127.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 80 + HE1 TRP 80 OK 100 100 - 100 Peak 10275 from nnoeabs.peaks (7.48, 8.88, 119.68 ppm; 4.55 A): 2 out of 3 assignments used, quality = 0.78: HZ3 TRP 16 + H TRP 80 OK 68 70 100 98 4.2-5.7 2.4/11037=75, ~10008=46...(12) HZ2 TRP 16 + H TRP 80 OK 29 100 30 97 5.1-6.8 2.5/11037=75, ~10008=46...(9) HZ2 TRP 42 - H TRP 80 far 0 70 0 - 7.1-8.8 Violated in 11 structures by 0.13 A. Peak 10304 from nnoeabs.peaks (2.74, 6.94, 113.29 ppm; 4.77 A): 2 out of 2 assignments used, quality = 0.99: HB3 ASP 18 + HE22 GLN 19 OK 95 100 100 95 2.0-5.2 8847/4.5=49...(9) HB2 ASP 18 + HE22 GLN 19 OK 74 100 95 78 3.5-6.6 ~10305=36, 10305/1.7=29...(7) Violated in 3 structures by 0.00 A. Peak 10305 from nnoeabs.peaks (2.74, 7.63, 113.29 ppm; 4.37 A): 2 out of 5 assignments used, quality = 0.96: HB3 ASP 18 + HE21 GLN 19 OK 91 100 100 91 2.0-5.3 8847/4.5=41...(10) HB2 ASP 18 + HE21 GLN 19 OK 55 100 75 73 3.4-6.7 10304/1.7=30, ~10304=29...(8) HB3 ASP 18 - HD21 ASN 20 poor 14 99 30 47 3.9-9.0 8847/6219=18...(6) HB2 ASP 18 - HD21 ASN 20 poor 7 99 25 29 5.0-10.1 8850/520=11, 8862/5.7=11...(4) HG2 GLN 81 - HD21 ASN 20 far 0 68 0 - 9.4-14.4 Violated in 3 structures by 0.08 A. Peak 10317 from nnoeabs.peaks (5.37, 8.92, 123.89 ppm; 4.42 A): 2 out of 2 assignments used, quality = 0.97: HA VAL 14 + H ALA 24 OK 93 99 100 94 3.6-4.1 10770/6294=66...(11) HG1 THR 37 + H ALA 24 OK 55 98 60 94 4.9-6.2 8955/3.0=68, 8959/4.6=38...(10) Violated in 0 structures by 0.00 A. Peak 10319 from nnoeabs.peaks (4.69, 9.00, 126.86 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.97: HA LEU 12 + H ASP 26 OK 97 100 100 97 3.2-3.8 10292/6312=72...(8) HA LEU 36 - H ASP 26 far 0 87 0 - 6.4-7.1 HA SER 105 - H ASP 26 far 0 91 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 10322 from nnoeabs.peaks (0.78, 9.00, 126.86 ppm; 4.09 A): 3 out of 8 assignments used, quality = 1.00: QD1 ILE 11 + H ASP 26 OK 97 98 100 99 3.7-4.7 187/8984=55, 167/6314=37...(25) QD2 LEU 36 + H ASP 26 OK 96 99 100 98 3.4-4.7 8247/6315=42...(22) QG2 VAL 69 + H ASP 26 OK 59 100 90 66 4.9-5.7 10320/4.4=20...(10) QD1 ILE 23 - H ASP 26 far 0 85 0 - 7.4-8.3 QG2 ILE 28 - H ASP 26 far 0 100 0 - 7.5-8.4 QG2 ILE 23 - H ASP 26 far 0 87 0 - 8.3-8.9 HB3 LEU 55 - H ASP 26 far 0 99 0 - 8.8-9.9 QD2 LEU 109 - H ASP 26 far 0 85 0 - 9.8-20.5 Violated in 0 structures by 0.00 A. Peak 10325 from nnoeabs.peaks (1.10, 6.69, 109.31 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.91: QG2 THR 8 + HE22 GLN 27 OK 91 91 100 100 3.0-4.7 8168/1.7=79, 8026=66...(12) QG2 THR 5 - HE22 GLN 27 far 0 79 0 - 7.2-14.9 Violated in 4 structures by 0.09 A. Peak 10326 from nnoeabs.peaks (0.73, 6.69, 109.31 ppm; 3.62 A): 2 out of 3 assignments used, quality = 1.00: QG2 VAL 29 + HE22 GLN 27 OK 100 100 100 100 3.6-4.7 9074=71, 9075/1.7=69...(13) QG1 VAL 29 + HE22 GLN 27 OK 53 90 60 98 4.2-6.4 2.1/9074=58, ~9075=42...(9) QD1 ILE 11 - HE22 GLN 27 far 0 65 0 - 8.6-9.8 Violated in 17 structures by 0.33 A. Peak 10335 from nnoeabs.peaks (5.03, 0.94, 126.46 ppm; 6.00 A): 0 out of 0 assignments used, quality = 0.00: Peak 10349 from nnoeabs.peaks (2.05, 9.01, 117.64 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.89: HG2 GLN 27 + H SER 34 OK 89 90 100 100 3.3-5.2 1.8/9119=69...(14) HG2 PRO 35 - H SER 34 far 0 98 0 - 6.5-6.6 Violated in 13 structures by 0.33 A. Peak 10356 from nnoeabs.peaks (9.46, 8.88, 119.68 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.96: * H GLN 81 + H TRP 80 OK 96 100 100 96 2.7-2.9 4.6=72, 4.6/7165=47...(9) Violated in 0 structures by 0.00 A. Peak 10357 from nnoeabs.peaks (8.46, 8.46, 121.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 82 + H ASP 82 OK 100 100 - 100 Peak 10358 from nnoeabs.peaks (9.46, 8.46, 121.26 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.98: * H GLN 81 + H ASP 82 OK 98 100 100 98 2.5-2.8 4.6=77, 4.0/10393=50...(11) Violated in 0 structures by 0.00 A. Peak 10359 from nnoeabs.peaks (7.68, 8.46, 121.26 ppm; 4.92 A): 2 out of 3 assignments used, quality = 0.98: QD PHE 79 + H ASP 82 OK 94 100 100 95 3.8-5.0 2497/10634=52...(8) H LYS 84 + H ASP 82 OK 72 85 100 84 3.7-4.0 4.5/10361=62...(6) HE3 TRP 16 - H ASP 82 far 0 100 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 10360 from nnoeabs.peaks (7.68, 8.46, 121.26 ppm; 4.92 A): 2 out of 3 assignments used, quality = 0.98: QD PHE 79 + H ASP 82 OK 94 100 100 95 3.8-5.0 2497/10634=52...(8) H LYS 84 + H ASP 82 OK 72 85 100 84 3.7-4.0 4.5/10361=62...(6) HE3 TRP 16 - H ASP 82 far 0 100 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 10361 from nnoeabs.peaks (7.52, 8.46, 121.26 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.97: * H LEU 83 + H ASP 82 OK 97 100 100 97 2.5-2.7 10374/10375=63...(9) H GLN 86 - H ASP 82 far 0 63 0 - 6.0-6.5 HZ2 TRP 42 - H ASP 82 far 0 97 0 - 7.2-9.7 Violated in 0 structures by 0.00 A. Peak 10362 from nnoeabs.peaks (4.42, 8.46, 121.26 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 82 + H ASP 82 OK 100 100 100 100 2.8-2.9 3.0=100 HA ASN 78 - H ASP 82 poor 18 65 50 54 4.7-6.1 9989/4.6=19, 2470=17...(6) Violated in 0 structures by 0.00 A. Peak 10363 from nnoeabs.peaks (2.68, 8.46, 121.26 ppm; 3.24 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 82 + H ASP 82 OK 100 100 100 100 2.1-3.1 10375=99, 1.8/10378=76...(8) HE2 LYS 84 - H ASP 82 far 0 95 0 - 5.9-8.8 Violated in 0 structures by 0.00 A. Peak 10364 from nnoeabs.peaks (2.94, 8.46, 121.26 ppm; 3.13 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 82 + H ASP 82 OK 100 100 100 100 2.1-3.2 10378=100, 1.8/10375=69...(8) HB3 ASN 78 - H ASP 82 far 0 63 0 - 5.3-6.6 Violated in 1 structures by 0.00 A. Peak 10392 from nnoeabs.peaks (3.80, 8.46, 121.26 ppm; 4.91 A): 2 out of 3 assignments used, quality = 0.98: HB2 PHE 79 + H ASP 82 OK 91 99 100 92 5.0-5.7 3.0/10634=56...(8) HA TRP 80 + H ASP 82 OK 79 82 100 97 3.7-4.2 3.6/10358=70...(7) HA LYS 84 - H ASP 82 far 5 100 5 - 6.4-6.7 Violated in 0 structures by 0.00 A. Peak 10393 from nnoeabs.peaks (2.35, 8.46, 121.26 ppm; 4.23 A): 1 out of 1 assignment used, quality = 0.96: * HB2 GLN 81 + H ASP 82 OK 96 100 100 96 2.7-4.2 4.6=76, 4.0/10358=49...(9) Violated in 0 structures by 0.00 A. Peak 10416 from nnoeabs.peaks (7.09, 7.70, 120.84 ppm; 4.28 A): 3 out of 4 assignments used, quality = 0.99: HZ PHE 40 + H LEU 51 OK 86 100 90 96 4.5-6.0 8325/2.9=37...(22) QE PHE 40 + H LEU 51 OK 82 85 100 96 3.2-4.9 8325/2.9=37...(20) QD PHE 40 + H LEU 51 OK 67 68 100 99 3.4-4.6 8904/8907=38...(26) HH2 TRP 48 - H LEU 51 far 0 97 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 10455 from nnoeabs.peaks (0.10, 6.88, 115.11 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 61 + H TRP 60 OK 100 100 100 100 3.0-4.7 6804/6790=85, 11092=70...(12) QD1 ILE 61 - H ASP 65 far 0 74 0 - 6.6-7.3 Violated in 5 structures by 0.04 A. Peak 10479 from nnoeabs.peaks (8.39, 8.17, 121.05 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.98: H ALA 73 + H LEU 70 OK 98 99 100 100 4.6-4.9 7023/3.0=70, 7022/3.6=60...(12) H ASP 53 - H LEU 70 far 0 100 0 - 8.8-10.2 H TRP 48 - H LEU 70 far 0 90 0 - 9.9-10.7 Violated in 20 structures by 0.52 A. Peak 10492 from nnoeabs.peaks (0.79, 8.38, 120.97 ppm; 3.81 A): 3 out of 9 assignments used, quality = 1.00: QG2 VAL 69 + H ALA 73 OK 99 100 100 100 4.6-4.9 8449/2.9=63...(16) QD1 ILE 23 + H ALA 73 OK 73 75 100 97 4.8-5.3 8057/2.9=53...(19) QD2 LEU 109 + H GLU 110 OK 37 44 100 86 3.1-4.5 3028/3.6=47, 3029/4.2=39...(6) QG2 ILE 23 - H ALA 73 far 0 94 0 - 5.4-6.0 QD1 ILE 11 - H GLU 110 far 0 58 0 - 7.7-20.6 QD1 ILE 67 - H ALA 73 far 0 96 0 - 7.9-9.7 HG2 LYS 52 - H ALA 73 far 0 99 0 - 8.3-11.2 QG2 ILE 28 - H GLU 110 far 0 67 0 - 8.5-24.8 QD2 LEU 36 - H ALA 73 far 0 100 0 - 9.7-10.7 Violated in 2 structures by 0.01 A. Peak 10514 from nnoeabs.peaks (4.54, 9.20, 127.20 ppm; 3.65 A): 0 out of 1 assignment used, quality = 0.00: HA ASP 18 - HE1 TRP 80 lone 1 99 30 4 3.6-11.6 ~10517=4 Violated in 19 structures by 3.51 A. Peak 10519 from nnoeabs.peaks (-0.04, 9.20, 127.20 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.90: HB VAL 21 + HE1 TRP 80 OK 90 93 100 97 3.0-4.9 8879=67, 3.0/10792=65...(4) QB ALA 95 - HE1 TRP 80 far 0 96 0 - 7.1-15.9 Violated in 1 structures by 0.01 A. Peak 10520 from nnoeabs.peaks (0.69, 9.20, 127.20 ppm; 5.18 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 21 + HE1 TRP 80 OK 100 100 100 100 3.0-4.7 2.1/10519=86, 8882=79...(14) QD1 ILE 90 - HE1 TRP 80 far 3 68 5 - 6.4-15.5 Violated in 0 structures by 0.00 A. Peak 10521 from nnoeabs.peaks (7.52, 7.52, 118.83 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 83 + H LEU 83 OK 100 100 - 100 H GLU 75 + H GLU 75 OK 96 96 - 100 Peak 10522 from nnoeabs.peaks (8.46, 7.52, 118.83 ppm; 3.65 A): 3 out of 4 assignments used, quality = 1.00: * H ASP 82 + H LEU 83 OK 98 100 100 98 2.5-2.7 10361=81, 10375/10374=55...(9) H THR 74 + H GLU 75 OK 96 96 100 100 2.6-2.8 7049=95, 7047/7058=49...(15) H ASN 78 + H GLU 75 OK 68 96 100 71 4.5-4.8 2357/3.0=27, 2332/3.6=17...(11) H ASN 78 - H LEU 83 far 0 98 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 10523 from nnoeabs.peaks (2.94, 7.52, 118.83 ppm; 4.65 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASP 82 + H LEU 83 OK 100 100 100 100 2.5-3.6 4.3=100 HB2 ASN 71 - H GLU 75 far 5 98 5 - 5.9-7.1 HB3 ASN 78 - H GLU 75 far 0 60 0 - 6.3-6.8 HB3 ASN 78 - H LEU 83 far 0 63 0 - 7.5-8.9 Violated in 0 structures by 0.00 A. Peak 10524 from nnoeabs.peaks (2.67, 7.52, 118.83 ppm; 4.63 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASP 82 + H LEU 83 OK 100 100 100 100 2.2-3.6 4.3=100 HE2 LYS 84 - H LEU 83 far 4 90 5 - 5.8-8.9 HB2 ASN 87 - H LEU 83 far 0 94 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 10531 from nnoeabs.peaks (3.69, 7.52, 118.83 ppm; 4.51 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 83 + H LEU 83 OK 100 100 100 100 2.8-2.8 3.0=100 HB3 PHE 79 - H LEU 83 far 13 88 15 - 5.6-6.7 HB3 PHE 79 - H GLU 75 far 0 84 0 - 6.4-7.5 Violated in 0 structures by 0.00 A. Peak 10537 from nnoeabs.peaks (1.55, 7.52, 118.83 ppm; 3.95 A): 5 out of 7 assignments used, quality = 1.00: HB3 LEU 83 + H LEU 83 OK 99 99 100 100 2.7-3.6 4.0=95, 3.0/10538=62...(13) QB ALA 73 + H GLU 75 OK 81 84 100 96 4.4-4.7 3.6/7049=55, 8498/3.6=47...(12) HB3 LYS 84 + H LEU 83 OK 39 77 90 57 4.5-5.7 3227/4.5=31, 3.0/7055=15...(6) HD2 LYS 88 + H LEU 83 OK 31 82 45 83 4.9-8.2 10066/3.0=20...(13) HD3 LYS 88 + H LEU 83 OK 21 82 30 83 4.9-8.3 10066/3.0=20, ~10064=18...(13) HG13 ILE 77 - H GLU 75 far 0 81 0 - 5.5-7.5 HG LEU 12 - H GLU 75 far 0 88 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 10538 from nnoeabs.peaks (1.35, 7.52, 118.83 ppm; 3.78 A): 1 out of 6 assignments used, quality = 0.97: HG LEU 83 + H LEU 83 OK 97 100 100 97 1.9-2.0 2.1/10589=49, 5.1=41...(14) HG3 LYS 84 - H LEU 83 poor 17 84 20 - 4.3-7.3 HG3 LYS 88 - H LEU 83 poor 16 81 20 - 5.0-7.5 HD3 LYS 84 - H LEU 83 far 0 90 0 - 6.4-8.3 HB3 LYS 98 - H LEU 83 far 0 59 0 - 9.2-12.1 QB ALA 93 - H LEU 83 far 0 63 0 - 9.7-16.2 Violated in 0 structures by 0.00 A. Peak 10539 from nnoeabs.peaks (1.24, 7.52, 118.83 ppm; 4.58 A): 1 out of 4 assignments used, quality = 1.00: HB2 LEU 83 + H LEU 83 OK 100 100 100 100 2.7-3.6 4.0=100 HG2 LYS 84 - H LEU 83 poor 20 69 55 51 4.1-7.3 5.1/10560=28...(5) HD2 LYS 84 - H LEU 83 far 0 59 0 - 6.1-8.6 HG13 ILE 23 - H GLU 75 far 0 96 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 10540 from nnoeabs.peaks (0.58, 7.52, 118.83 ppm; 3.88 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 83 + H LEU 83 OK 93 94 100 99 3.2-3.7 2.1/10538=72, 4.7=55...(15) QD2 LEU 83 + H LEU 83 OK 91 91 100 100 2.4-3.4 10579/3.0=72...(19) QD1 ILE 77 - H GLU 75 far 10 98 10 - 5.2-5.8 QD1 LEU 83 - H GLU 75 far 0 90 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 10560 from nnoeabs.peaks (7.66, 7.52, 118.83 ppm; 3.94 A): 2 out of 5 assignments used, quality = 0.99: * H LYS 84 + H LEU 83 OK 98 100 100 98 2.7-2.8 4.5=65, 10558/4.0=44...(15) QD PHE 79 + H LEU 83 OK 69 81 100 85 3.2-5.2 10839/4.7=22...(12) QD PHE 79 - H GLU 75 far 0 76 0 - 7.3-8.3 HE3 TRP 16 - H LEU 83 far 0 90 0 - 7.4-10.4 H VAL 69 - H GLU 75 far 0 81 0 - 9.8-9.9 Violated in 0 structures by 0.00 A. Peak 10616 from nnoeabs.peaks (8.88, 8.46, 121.26 ppm; 5.64 A): 1 out of 1 assignment used, quality = 1.00: H TRP 80 + H ASP 82 OK 100 100 100 100 4.0-4.4 10356/10358=77...(9) Violated in 0 structures by 0.00 A. Peak 10617 from nnoeabs.peaks (8.46, 9.45, 118.83 ppm; 5.73 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 82 + H GLN 81 OK 100 100 100 100 2.5-2.8 4.6=100 H ASN 78 + H GLN 81 OK 97 99 100 98 4.8-5.3 2.9/9985=85...(6) H ALA 22 - H GLN 81 far 0 100 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 10618 from nnoeabs.peaks (7.53, 9.45, 118.83 ppm; 6.00 A): 1 out of 5 assignments used, quality = 0.99: H LEU 83 + H GLN 81 OK 99 100 100 99 4.3-4.6 10980/3.6=91...(6) HZ2 TRP 42 - H GLN 81 lone 9 94 100 10 5.4-7.4 5601/11291=8 HD21 ASN 78 - H GLN 81 far 0 63 0 - 7.5-8.0 H GLN 86 - H GLN 81 far 0 71 0 - 8.2-8.6 H GLU 75 - H GLN 81 far 0 100 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 10619 from nnoeabs.peaks (7.31, 9.45, 118.83 ppm; 5.22 A): 3 out of 8 assignments used, quality = 0.99: HE3 TRP 80 + H GLN 81 OK 97 98 100 99 2.4-4.9 11291=61, 10659/3.0=55...(10) HE22 GLN 81 + H GLN 81 OK 65 92 100 70 4.1-6.6 6.5=51, 10659/3.0=28, ~9777=16 QE PHE 79 + H GLN 81 OK 23 100 30 78 6.4-7.5 6.5/9996=35...(6) HH2 TRP 42 - H GLN 81 far 0 63 0 - 6.8-9.7 QD PHE 99 - H GLN 81 far 0 98 0 - 8.6-9.6 QE PHE 104 - H GLN 81 far 0 100 0 - 8.7-11.6 HZ3 TRP 42 - H GLN 81 far 0 88 0 - 8.8-11.4 H ASN 20 - H GLN 81 far 0 100 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 10621 from nnoeabs.peaks (5.67, 9.45, 118.83 ppm; 6.00 A): 0 out of 0 assignments used, quality = 0.00: Peak 10622 from nnoeabs.peaks (4.39, 9.45, 118.83 ppm; 6.00 A): 2 out of 3 assignments used, quality = 1.00: HA ASN 78 + H GLN 81 OK 99 99 100 100 3.5-3.8 9985=99, 9989/4.0=87...(8) HA ASP 82 + H GLN 81 OK 80 80 100 100 5.1-5.4 3.0/10358=95...(7) HA ASN 85 - H GLN 81 far 0 77 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 10623 from nnoeabs.peaks (3.86, 9.45, 118.83 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 81 + H GLN 81 OK 100 100 100 100 2.7-2.9 3.0=100 HD3 PRO 43 - H GLN 81 far 0 100 0 - 7.8-11.6 Violated in 0 structures by 0.00 A. Peak 10624 from nnoeabs.peaks (3.80, 9.45, 118.83 ppm; 6.00 A): 3 out of 4 assignments used, quality = 1.00: HB2 PHE 79 + H GLN 81 OK 98 99 100 99 4.6-5.8 2509/10356=79...(7) HA TRP 80 + H GLN 81 OK 84 84 100 100 3.5-3.6 3.6=100 HA LYS 84 + H GLN 81 OK 77 99 80 97 7.1-7.6 ~11173=62, ~11174=58...(5) HA ALA 73 - H GLN 81 far 0 97 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 10625 from nnoeabs.peaks (3.48, 9.45, 118.83 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: HB3 TRP 80 + H GLN 81 OK 100 100 100 100 2.5-4.2 4.6=100 Violated in 0 structures by 0.00 A. Peak 10626 from nnoeabs.peaks (2.64, 9.45, 118.83 ppm; 5.28 A): 2 out of 2 assignments used, quality = 0.99: * HB3 GLN 81 + H GLN 81 OK 98 98 100 100 2.2-2.6 4.0=100 HB2 ASP 82 + H GLN 81 OK 54 61 100 88 4.3-5.6 4.0/10358=71...(3) Violated in 0 structures by 0.00 A. Peak 10627 from nnoeabs.peaks (2.36, 9.45, 118.83 ppm; 5.53 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 81 + H GLN 81 OK 100 100 100 100 2.4-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 10629 from nnoeabs.peaks (2.50, 8.46, 121.26 ppm; 5.16 A): 2 out of 2 assignments used, quality = 0.99: HG3 GLN 81 + H ASP 82 OK 98 100 100 98 3.7-5.1 3.0/10393=83...(7) HG3 GLN 86 + H ASP 82 OK 51 99 100 51 5.6-5.9 10384/3.0=30...(3) Violated in 0 structures by 0.00 A. Peak 10630 from nnoeabs.peaks (3.86, 8.46, 121.26 ppm; 5.45 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 81 + H ASP 82 OK 100 100 100 100 3.4-3.5 3.6=100 HD3 PRO 43 - H ASP 82 far 0 100 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 10632 from nnoeabs.peaks (4.38, 8.46, 121.26 ppm; 3.63 A): 2 out of 3 assignments used, quality = 0.87: HA ASP 82 + H ASP 82 OK 75 75 100 100 2.8-2.9 3.0=100 HA ASN 78 + H ASP 82 OK 46 100 65 71 4.7-6.1 9989/4.6=31...(6) HA ASN 85 - H ASP 82 far 0 82 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 10634 from nnoeabs.peaks (4.73, 8.46, 121.26 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.99: HA PHE 79 + H ASP 82 OK 99 99 100 100 3.1-3.7 10370/10378=93...(7) Violated in 0 structures by 0.00 A. Peak 10703 from nnoeabs.peaks (3.65, 7.26, 115.86 ppm; 5.13 A): 2 out of 3 assignments used, quality = 0.99: HD3 PRO 100 + H PHE 99 OK 91 91 100 100 3.0-4.7 4.8=100 HA2 GLY 97 + H PHE 99 OK 90 93 100 97 3.1-5.0 3.6/10142=87, 3.0/10141=76 HB3 PHE 79 - H PHE 99 far 0 92 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 10732 from nnoeabs.peaks (8.62, 8.86, 116.56 ppm; 5.01 A): 1 out of 1 assignment used, quality = 1.00: H PHE 104 + H SER 105 OK 100 100 100 100 4.3-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 10733 from nnoeabs.peaks (9.18, 8.86, 116.56 ppm; 5.41 A): 1 out of 2 assignments used, quality = 0.97: H TRP 16 + H SER 105 OK 97 99 100 98 3.9-6.1 3.6/10249=55...(13) H LEU 12 - H SER 105 far 0 88 0 - 8.7-9.7 Violated in 4 structures by 0.07 A. Peak 10761 from nnoeabs.peaks (0.03, 7.01, 118.78 ppm; 4.32 A): 2 out of 2 assignments used, quality = 0.91: HG13 ILE 61 + H LYS 58 OK 77 100 80 96 3.1-6.4 ~9546=37, 3.0/6749=26...(18) HG12 ILE 61 + H LYS 58 OK 62 99 65 96 3.4-6.4 ~9546=37, 10762/6751=28...(18) Violated in 7 structures by 0.28 A. Peak 10769 from nnoeabs.peaks (3.42, 8.80, 113.81 ppm; 6.00 A): 2 out of 3 assignments used, quality = 0.86: HB3 PHE 40 + H ILE 23 OK 83 84 100 99 4.4-5.3 4.1/8562=92, 8914/627=48...(6) HB3 TRP 48 + H ILE 23 OK 21 79 35 77 7.0-9.4 8918/643=44...(4) HA ILE 77 - H ILE 23 poor 20 85 35 65 7.0-8.4 8913/6285=48...(3) Violated in 0 structures by 0.00 A. Peak 10774 from nnoeabs.peaks (6.61, 8.80, 113.81 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 39 + H ILE 23 OK 99 100 100 100 4.2-5.7 8134/602=91...(6) Violated in 1 structures by 0.01 A. Peak 10776 from nnoeabs.peaks (7.28, 11.12, 131.18 ppm; 5.36 A): 2 out of 4 assignments used, quality = 1.00: HH2 TRP 42 + HE1 TRP 42 OK 100 100 100 100 5.0-5.0 5.0=100 HE3 TRP 80 + HE1 TRP 42 OK 72 92 80 98 2.6-7.6 2.5/10777=72, ~10712=49...(10) H ASN 20 - HE1 TRP 42 poor 11 77 30 47 6.0-9.2 8114/10269=22...(4) HE3 TRP 48 - HE1 TRP 42 far 0 99 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 10777 from nnoeabs.peaks (7.22, 11.12, 131.18 ppm; 5.49 A): 1 out of 2 assignments used, quality = 0.79: HZ3 TRP 80 + HE1 TRP 42 OK 79 100 80 99 2.2-7.7 10723=75, 10712/2.6=74...(11) HD21 ASN 85 - HE1 TRP 42 far 0 99 0 - 9.8-12.5 Violated in 7 structures by 0.50 A. Peak 10792 from nnoeabs.peaks (4.45, 9.20, 127.20 ppm; 4.65 A): 1 out of 2 assignments used, quality = 0.83: HA VAL 21 + HE1 TRP 80 OK 83 100 90 92 3.6-6.7 3.0/10519=64...(4) HA ASP 82 - HE1 TRP 80 far 0 70 0 - 8.6-10.5 Violated in 9 structures by 0.50 A. Peak 10798 from nnoeabs.peaks (3.12, 7.76, 123.66 ppm; 5.72 A): 1 out of 2 assignments used, quality = 1.00: HB3 PHE 99 + H VAL 102 OK 100 100 100 100 2.5-3.2 1.8/10214=96...(8) HB3 ASN 71 - H VAL 102 far 0 97 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 10799 from nnoeabs.peaks (5.25, 8.62, 127.23 ppm; 5.73 A): 1 out of 1 assignment used, quality = 1.00: HA PHE 104 + H PHE 104 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 10800 from nnoeabs.peaks (5.11, 8.85, 126.44 ppm; 3.97 A): 1 out of 1 assignment used, quality = 0.97: HA VAL 25 + H LYS 13 OK 97 100 100 97 2.6-3.3 10292/6111=60...(8) Violated in 0 structures by 0.00 A. Peak 10803 from nnoeabs.peaks (5.26, 8.54, 119.92 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.97: HA PHE 104 + H VAL 14 OK 97 98 100 99 2.4-3.2 10242=85, 8085/352=54...(12) Violated in 0 structures by 0.00 A. Peak 10804 from nnoeabs.peaks (0.79, 8.89, 126.92 ppm; 4.92 A): 1 out of 4 assignments used, quality = 0.98: QG2 ILE 23 + H LEU 15 OK 98 99 100 99 3.6-4.1 10770/3.6=74...(11) QD1 ILE 23 - H LEU 15 far 3 59 5 - 6.4-6.9 QG2 ILE 90 - H LEU 15 far 0 98 0 - 7.4-13.8 QD2 LEU 109 - H LEU 15 far 0 59 0 - 9.4-18.3 Violated in 0 structures by 0.00 A. Peak 10805 from nnoeabs.peaks (4.74, 9.17, 129.32 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.79: HA TRP 16 + H TRP 16 OK 79 79 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 10806 from nnoeabs.peaks (2.36, 6.92, 124.25 ppm; 6.00 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 17 + H LEU 17 OK 100 100 100 100 2.2-2.5 4.0=100 HB2 PHE 41 - H LEU 17 far 4 85 5 - 5.6-11.2 HG3 GLN 19 - H LEU 17 far 0 68 0 - 7.9-10.1 Violated in 0 structures by 0.00 A. Peak 10807 from nnoeabs.peaks (4.56, 8.40, 118.06 ppm; 5.68 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 18 + H ASP 18 OK 100 100 100 100 2.7-2.9 3.0=100 HB THR 37 - H ASP 53 far 0 60 0 - 7.5-8.7 Violated in 0 structures by 0.00 A. Peak 10808 from nnoeabs.peaks (5.10, 7.63, 113.39 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: HA ASN 20 + HD21 ASN 20 OK 100 100 100 100 1.9-4.2 4.4=100 HA ASN 20 - HE21 GLN 19 far 15 99 15 - 5.7-8.2 Violated in 0 structures by 0.00 A. Peak 10809 from nnoeabs.peaks (-0.02, 8.68, 116.09 ppm; 5.89 A): 1 out of 1 assignment used, quality = 1.00: HB VAL 21 + H VAL 21 OK 100 100 100 100 2.6-3.5 4.0=100 Violated in 0 structures by 0.00 A. Peak 10810 from nnoeabs.peaks (1.52, 8.92, 123.89 ppm; 5.12 A): 2 out of 3 assignments used, quality = 1.00: HG LEU 12 + H ALA 24 OK 98 99 100 99 3.0-3.9 2.1/10845=60...(18) QB ALA 73 + H ALA 24 OK 97 100 100 97 4.6-5.7 8057/6297=59...(11) HB3 LEU 51 - H ALA 24 poor 19 68 35 82 5.7-7.9 11153/650=33...(10) Violated in 0 structures by 0.00 A. Peak 10811 from nnoeabs.peaks (7.23, 7.17, 109.31 ppm; 3.05 A): 2 out of 4 assignments used, quality = 0.89: HZ3 TRP 60 + HE21 GLN 27 OK 72 99 100 73 2.8-4.4 10812/1.7=32, ~10812=17...(11) HH2 TRP 60 + HE21 GLN 27 OK 60 79 100 77 2.0-4.3 10812/1.7=38...(11) QE PHE 10 - HE21 GLN 27 far 14 91 15 - 3.8-6.1 HD1 TRP 60 - HE21 GLN 27 far 0 70 0 - 7.2-8.9 Violated in 14 structures by 0.16 A. Peak 10812 from nnoeabs.peaks (7.24, 6.69, 109.31 ppm; 2.99 A): 2 out of 3 assignments used, quality = 0.86: HH2 TRP 60 + HE22 GLN 27 OK 68 88 100 77 2.6-3.6 10811/1.7=30...(12) HZ3 TRP 60 + HE22 GLN 27 OK 56 96 80 73 3.4-5.1 10811/1.7=36, ~10811=13...(12) QE PHE 10 - HE22 GLN 27 far 0 96 0 - 5.2-6.3 Violated in 17 structures by 0.14 A. Peak 10813 from nnoeabs.peaks (8.19, 8.00, 109.20 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.98: H VAL 29 + H GLY 32 OK 98 100 100 98 3.0-4.0 9079=52, 803/9084=35...(10) H PHE 10 - H GLY 32 far 0 92 0 - 9.4-11.5 Violated in 18 structures by 0.15 A. Peak 10814 from nnoeabs.peaks (8.73, 8.00, 109.20 ppm; 6.00 A): 0 out of 0 assignments used, quality = 0.00: Peak 10815 from nnoeabs.peaks (7.71, 8.28, 114.78 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: H TYR 39 + H SER 38 OK 100 100 100 100 2.9-4.5 4.6=100 H LEU 51 - H SER 38 far 0 97 0 - 7.6-10.5 Violated in 0 structures by 0.00 A. Peak 10816 from nnoeabs.peaks (7.84, 8.41, 115.44 ppm; 5.46 A): 1 out of 2 assignments used, quality = 0.93: H ALA 47 + H TRP 48 OK 93 93 100 100 2.4-3.1 4.6=100 HE22 GLN 49 - H TRP 48 far 15 100 15 - 5.9-7.5 Violated in 0 structures by 0.00 A. Peak 10817 from nnoeabs.peaks (3.39, 7.57, 118.11 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.95: HB3 TRP 48 + H GLN 49 OK 95 100 100 95 2.3-4.0 4.6=81, 4.2/9352=50, 4.0/9353=50 HB3 PHE 40 - H GLN 49 far 0 100 0 - 6.0-7.4 Violated in 0 structures by 0.00 A. Peak 10820 from nnoeabs.peaks (4.68, 8.47, 124.69 ppm; 5.62 A): 1 out of 1 assignment used, quality = 1.00: HA HIS 7 + H HIS 7 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 10821 from nnoeabs.peaks (0.86, 8.07, 118.01 ppm; 6.00 A): 2 out of 3 assignments used, quality = 0.98: QG1 VAL 6 + H THR 8 OK 89 94 100 95 1.9-3.7 8678/8675=46...(7) QG2 VAL 6 + H THR 8 OK 86 88 100 97 1.8-4.5 8673/6056=59...(8) QG1 VAL 69 - H THR 8 far 0 75 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 10822 from nnoeabs.peaks (7.22, 8.77, 119.80 ppm; 6.00 A): 1 out of 4 assignments used, quality = 0.99: HD21 ASN 85 + H ASN 85 OK 99 99 100 100 2.1-4.1 5.6=100 HZ3 TRP 80 - H ASN 85 lone 2 100 30 6 6.0-9.5 9570/4.7=4 HZ PHE 79 - H ASN 85 far 0 79 0 - 8.7-10.6 HZ3 TRP 80 - H ALA 45 far 0 35 0 - 9.2-14.3 Violated in 0 structures by 0.00 A. Peak 10823 from nnoeabs.peaks (1.41, 8.79, 119.01 ppm; 5.14 A): 1 out of 3 assignments used, quality = 0.63: HB2 LYS 88 + H ILE 90 OK 63 88 95 75 2.7-6.9 3403/3.6=34, 3.0/7602=27...(6) HG3 LYS 84 - H ILE 90 far 0 59 0 - 8.0-13.7 HG LEU 17 - H ILE 90 far 0 75 0 - 9.8-14.0 Violated in 10 structures by 0.29 A. Peak 10901 from nnoeabs.peaks (3.03, 7.59, 125.96 ppm; 5.21 A): 1 out of 1 assignment used, quality = 0.96: HB3 PHE 41 + H ARG 44 OK 96 100 100 96 4.0-5.8 10902/1269=73...(5) Violated in 4 structures by 0.08 A. Peak 10956 from nnoeabs.peaks (1.87, 7.64, 117.56 ppm; 4.97 A): 1 out of 4 assignments used, quality = 1.00: HB3 GLN 96 + HE22 GLN 96 OK 100 100 100 100 1.9-4.8 4.6=100 HB VAL 103 - HE22 GLN 96 far 15 100 15 - 5.7-17.2 HB3 LEU 12 - HE22 GLN 96 far 0 100 0 - 9.5-19.5 HB VAL 76 - HE22 GLN 96 far 0 87 0 - 9.6-17.9 Violated in 0 structures by 0.00 A. Peak 10957 from nnoeabs.peaks (3.70, 7.64, 117.56 ppm; 4.87 A): 2 out of 2 assignments used, quality = 0.99: HA GLN 96 + HE22 GLN 96 OK 99 100 100 99 1.9-4.7 5.4=74, 10696/10959=43...(10) HA2 GLY 97 + HE22 GLN 96 OK 41 71 80 71 3.3-8.6 ~2677=21, 2642/4.6=19...(9) Violated in 0 structures by 0.00 A. Peak 10958 from nnoeabs.peaks (7.27, 7.64, 117.56 ppm; 4.31 A): 1 out of 4 assignments used, quality = 0.37: QE PHE 104 + HE22 GLN 96 OK 37 63 60 98 2.8-10.9 11260/1.7=70...(12) H PHE 99 - HE22 GLN 96 lone 3 95 45 7 4.0-10.0 11258/5.4=7 QD PHE 99 - HE22 GLN 96 far 0 82 0 - 6.5-11.7 QE PHE 79 - HE22 GLN 96 far 0 73 0 - 9.0-14.3 Violated in 10 structures by 1.49 A. Peak 10959 from nnoeabs.peaks (7.18, 7.64, 117.56 ppm; 5.32 A): 1 out of 2 assignments used, quality = 0.89: QD PHE 104 + HE22 GLN 96 OK 89 99 90 100 2.0-10.6 2.2/10958=86, ~11260=69...(18) HD1 TRP 16 - HE22 GLN 96 far 8 84 10 - 5.9-15.0 Violated in 6 structures by 0.65 A. Peak 10967 from nnoeabs.peaks (7.01, 7.03, 114.47 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: * HE21 GLN 81 + HE21 GLN 81 OK 99 99 - 100 HD21 ASN 68 + HD21 ASN 68 OK 25 25 - 100 Peak 10968 from nnoeabs.peaks (7.33, 7.03, 114.47 ppm; 3.28 A): 1 out of 8 assignments used, quality = 1.00: * HE22 GLN 81 + HE21 GLN 81 OK 100 100 100 100 1.7-1.7 1.7=100 HE3 TRP 80 - HE21 GLN 81 far 7 73 10 - 4.2-8.1 HZ3 TRP 42 - HE21 GLN 81 far 0 100 0 - 6.8-12.3 H ASN 20 - HE21 GLN 81 far 0 89 0 - 7.8-13.3 HZ PHE 10 - HD21 ASN 68 far 0 48 0 - 8.1-11.4 HH2 TRP 16 - HE21 GLN 81 far 0 88 0 - 8.4-12.3 QE PHE 79 - HE21 GLN 81 far 0 82 0 - 8.9-12.2 QD PHE 99 - HD21 ASN 68 far 0 32 0 - 8.9-14.3 Violated in 0 structures by 0.00 A. Peak 10969 from nnoeabs.peaks (7.01, 7.33, 114.47 ppm; 3.22 A): 1 out of 2 assignments used, quality = 0.99: * HE21 GLN 81 + HE22 GLN 81 OK 99 99 100 100 1.7-1.7 1.7=100 HE21 GLN 81 - H ASN 20 far 0 45 0 - 7.8-13.3 Violated in 0 structures by 0.00 A. Peak 10971 from nnoeabs.peaks (7.33, 7.33, 114.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE22 GLN 81 + HE22 GLN 81 OK 100 100 - 100 H ASN 20 + H ASN 20 OK 42 42 - 100 Peak 10974 from nnoeabs.peaks (2.80, 7.03, 114.47 ppm; 6.00 A): 3 out of 4 assignments used, quality = 0.99: HG2 GLN 81 + HE21 GLN 81 OK 94 94 100 100 2.1-4.1 3.5=100 HE3 LYS 84 + HE21 GLN 81 OK 84 100 100 84 3.0-7.2 10975/1.7=37...(10) HB2 PHE 10 + HD21 ASN 68 OK 31 41 90 84 3.4-8.2 8453/8459=43...(8) HD2 ARG 66 - HD21 ASN 68 far 0 52 0 - 8.7-11.3 Violated in 0 structures by 0.00 A. Peak 10975 from nnoeabs.peaks (2.80, 7.33, 114.47 ppm; 6.00 A): 2 out of 4 assignments used, quality = 0.96: HG2 GLN 81 + HE22 GLN 81 OK 88 88 100 100 2.1-4.0 3.5=100 HE3 LYS 84 + HE22 GLN 81 OK 69 100 80 87 2.7-8.8 ~9770=44, 10974/1.7=34...(10) HE3 LYS 84 - H ASN 20 poor 19 47 40 - 5.1-10.1 HG2 GLN 81 - H ASN 20 far 0 36 0 - 9.5-13.5 Violated in 0 structures by 0.00 A. Peak 10976 from nnoeabs.peaks (2.49, 7.03, 114.47 ppm; 4.80 A): 1 out of 3 assignments used, quality = 0.99: HG3 GLN 81 + HE21 GLN 81 OK 99 99 100 100 2.1-4.1 3.5=100 HB2 ASP 65 - HD21 ASN 68 far 2 32 5 - 5.0-8.0 HG3 GLN 86 - HE21 GLN 81 far 0 95 0 - 6.7-11.2 Violated in 0 structures by 0.00 A. Peak 10977 from nnoeabs.peaks (2.49, 7.33, 114.47 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: HG3 GLN 81 + HE22 GLN 81 OK 100 100 100 100 2.2-4.1 3.5=100 HG3 GLN 86 - HE22 GLN 81 far 0 97 0 - 7.6-11.3 HG3 GLN 81 - H ASN 20 far 0 46 0 - 8.8-15.0 Violated in 0 structures by 0.00 A. Peak 10978 from nnoeabs.peaks (0.85, 7.33, 114.47 ppm; 5.53 A): 3 out of 6 assignments used, quality = 0.96: HB2 LYS 84 + HE22 GLN 81 OK 86 99 100 87 3.1-6.8 11174/5.9=50...(6) QD2 LEU 17 + H ASN 20 OK 46 47 100 100 4.6-5.8 2.1/10299=81...(12) QD1 LEU 17 + H ASN 20 OK 44 44 100 100 3.4-5.0 2.1/10299=81...(12) HB2 LYS 84 - H ASN 20 far 0 45 0 - 7.2-10.9 HG LEU 15 - H ASN 20 far 0 46 0 - 9.0-12.0 QD1 LEU 17 - HE22 GLN 81 far 0 98 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 10979 from nnoeabs.peaks (0.84, 7.03, 114.47 ppm; 6.00 A): 1 out of 12 assignments used, quality = 0.90: HB2 LYS 84 + HE21 GLN 81 OK 90 100 100 90 3.0-5.9 11174/5.9=58...(8) QG2 VAL 25 - HD21 ASN 68 poor 17 51 85 38 5.0-9.9 6089/6084=12...(8) QD1 LEU 12 - HD21 ASN 68 poor 17 52 85 38 6.0-10.1 10921/9791=14...(6) QG2 ILE 11 - HD21 ASN 68 poor 15 50 85 36 3.8-10.3 4.0/6084=25...(3) QG2 VAL 102 - HD21 ASN 68 poor 12 52 85 27 5.8-10.4 10830/7012=9...(5) QD1 LEU 51 - HD21 ASN 68 poor 9 46 20 - 7.0-12.2 QG1 VAL 103 - HD21 ASN 68 poor 8 34 25 - 6.5-12.4 QD1 ILE 67 - HD21 ASN 68 far 4 24 15 - 5.0-8.8 QG1 VAL 6 - HD21 ASN 68 far 0 52 0 - 8.5-14.3 QG2 ILE 23 - HE21 GLN 81 far 0 61 0 - 8.9-12.2 QG2 ILE 23 - HD21 ASN 68 far 0 26 0 - 9.4-14.1 QG2 VAL 6 - HD21 ASN 68 far 0 52 0 - 9.5-14.6 Violated in 0 structures by 0.00 A. Peak 10990 from nnoeabs.peaks (9.41, 9.41, 129.72 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 10991 from nnoeabs.peaks (7.03, 7.03, 125.38 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 11037 from nnoeabs.peaks (7.36, 8.88, 119.68 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.99: HH2 TRP 16 + H TRP 80 OK 99 100 100 99 3.2-4.4 10008/2.9=75...(14) HE22 GLN 81 - H TRP 80 far 0 81 0 - 6.7-9.3 Violated in 12 structures by 0.04 A. Peak 11050 from nnoeabs.peaks (6.38, 8.89, 126.92 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.71: QE TYR 39 + H LEU 15 OK 71 71 100 99 3.4-6.9 8890/8887=73, 10745=60...(11) Violated in 15 structures by 0.39 A. Peak 11056 from nnoeabs.peaks (8.77, 9.30, 125.35 ppm; 5.73 A): 2 out of 2 assignments used, quality = 0.88: H ALA 45 + H TRP 42 OK 68 70 100 98 3.6-4.7 8294/3.0=66, 2.9/9261=45...(10) H ILE 23 + H TRP 42 OK 63 65 100 96 5.1-6.2 3.7/9236=80...(6) Violated in 0 structures by 0.00 A. Peak 11066 from nnoeabs.peaks (3.85, 8.68, 116.09 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.88: HD3 PRO 43 + H VAL 21 OK 88 99 100 89 3.9-5.6 9245/3.6=89 HA GLN 81 - H VAL 21 poor 20 99 20 - 7.3-8.8 Violated in 0 structures by 0.00 A. Peak 11067 from nnoeabs.peaks (3.16, 8.68, 116.09 ppm; 6.00 A): 2 out of 3 assignments used, quality = 0.99: HB3 TRP 42 + H VAL 21 OK 92 100 100 92 3.8-5.6 3.8/8877=75...(3) HB2 TRP 42 + H VAL 21 OK 87 100 100 87 5.3-6.6 3.8/8877=75, 8117/6267=47 HB2 TRP 16 - H VAL 21 far 0 84 0 - 8.3-10.6 Violated in 0 structures by 0.00 A. Peak 11124 from nnoeabs.peaks (6.92, 9.20, 127.20 ppm; 5.02 A): 1 out of 4 assignments used, quality = 0.46: * H LEU 17 + HE1 TRP 80 OK 46 100 65 71 3.0-8.7 8841/10792=51...(5) HE22 GLN 19 - HE1 TRP 80 far 10 97 10 - 6.3-13.0 QD PHE 41 - HE1 TRP 80 far 0 91 0 - 8.0-9.9 HZ PHE 99 - HE1 TRP 80 far 0 99 0 - 8.7-13.6 Violated in 10 structures by 1.23 A. Peak 11128 from nnoeabs.peaks (3.77, 7.52, 118.83 ppm; 5.14 A): 3 out of 4 assignments used, quality = 1.00: HA TRP 80 + H LEU 83 OK 100 100 100 100 3.2-3.9 10980=100, 9997/4.0=65...(12) HB2 PHE 79 + H LEU 83 OK 72 88 95 86 4.9-6.7 2.4/10560=38...(10) HA LYS 84 + H LEU 83 OK 52 59 100 88 5.2-5.4 2.9/10560=52...(9) HB2 PHE 79 - H GLU 75 far 0 84 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 11133 from nnoeabs.peaks (3.99, 8.66, 111.12 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.96: HA2 GLY 106 + H GLY 106 OK 96 96 100 100 3.0-3.0 2.9=100 HA ALA 93 - H GLY 106 far 0 92 0 - 8.8-14.3 Violated in 0 structures by 0.00 A. Peak 11134 from nnoeabs.peaks (3.65, 6.69, 109.31 ppm; 6.00 A): 1 out of 4 assignments used, quality = 1.00: HB3 SER 34 + HE22 GLN 27 OK 100 100 100 100 4.8-6.0 8188/9074=95...(10) HB2 SER 9 - HE22 GLN 27 far 0 100 0 - 9.3-10.7 HB3 SER 9 - HE22 GLN 27 far 0 100 0 - 9.6-11.5 HA2 GLY 30 - HE22 GLN 27 far 0 68 0 - 9.9-11.9 Violated in 1 structures by 0.00 A. Peak 11135 from nnoeabs.peaks (3.66, 7.17, 109.31 ppm; 5.25 A): 1 out of 4 assignments used, quality = 1.00: HB3 SER 34 + HE21 GLN 27 OK 100 100 100 100 4.4-5.2 8188/9075=89...(10) HD2 PRO 35 - HE21 GLN 27 far 0 65 0 - 6.8-9.1 HB2 SER 9 - HE21 GLN 27 far 0 98 0 - 7.7-9.2 HB3 SER 9 - HE21 GLN 27 far 0 99 0 - 8.0-10.1 Violated in 0 structures by 0.00 A. Peak 11137 from nnoeabs.peaks (5.38, 7.82, 106.16 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.93: HG1 THR 37 + H THR 37 OK 93 94 100 99 2.1-4.0 4.7=84, 3.0/1075=79...(9) Violated in 0 structures by 0.00 A. Peak 11187 from nnoeabs.peaks (0.13, 8.89, 126.92 ppm; 5.85 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 22 + H LEU 15 OK 100 100 100 100 2.9-3.5 8887=100, 2.9/8820=91...(15) QD1 LEU 15 + H LEU 15 OK 99 99 100 100 2.8-4.5 4.8=100 Violated in 0 structures by 0.00 A. Peak 11193 from nnoeabs.peaks (8.88, 8.46, 129.29 ppm; 4.98 A): 1 out of 5 assignments used, quality = 0.98: H LEU 15 + H ALA 22 OK 98 98 100 100 3.0-3.8 8887/2.9=83, 8820=77...(13) H ALA 24 - H ALA 22 far 0 59 0 - 7.1-7.5 H SER 105 - H ALA 22 far 0 95 0 - 8.0-9.6 H TRP 80 - H ALA 22 far 0 100 0 - 8.4-10.1 H LYS 13 - H ALA 22 far 0 81 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 11194 from nnoeabs.peaks (1.22, 8.46, 129.29 ppm; 5.96 A): 2 out of 4 assignments used, quality = 1.00: HB3 LEU 15 + H ALA 22 OK 100 100 100 100 2.9-4.4 11188=98, 4.0/11193=76...(17) HG13 ILE 23 + H ALA 22 OK 100 100 100 100 5.5-6.2 8910/3.0=85, 635/4.6=84...(14) HB2 LEU 83 - H ALA 22 far 0 97 0 - 9.2-12.4 HD2 LYS 84 - H ALA 22 far 0 88 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 11195 from nnoeabs.peaks (0.98, 8.46, 129.29 ppm; 6.00 A): 3 out of 3 assignments used, quality = 0.99: HB2 LEU 15 + H ALA 22 OK 90 90 100 100 3.4-5.0 1.8/11188=84...(15) QG1 VAL 14 + H ALA 22 OK 75 75 100 100 3.3-4.3 2.1/8815=92...(9) QG1 VAL 76 + H ALA 22 OK 50 61 100 82 5.4-6.9 8500/594=60, 356/8815=33...(4) Violated in 0 structures by 0.00 A. Peak 11196 from nnoeabs.peaks (0.84, 8.46, 129.29 ppm; 4.99 A): 4 out of 9 assignments used, quality = 1.00: QD1 LEU 17 + H ALA 22 OK 96 100 100 97 3.1-4.3 11190=50, 8126/2.9=34...(14) QD2 LEU 17 + H ALA 22 OK 95 100 100 95 4.5-5.9 10210/2.9=43...(12) HG LEU 15 + H ALA 22 OK 65 100 65 100 5.2-6.9 ~8125=60, 3.0/11188=50...(13) QG2 ILE 23 + H ALA 22 OK 57 57 100 99 3.8-4.5 11149/594=69...(15) QD1 LEU 12 - H ALA 22 far 0 100 0 - 7.3-8.4 QD1 LEU 51 - H ALA 22 far 0 97 0 - 7.4-10.9 QD1 LEU 109 - H ALA 22 far 0 100 0 - 8.9-19.6 QG2 VAL 102 - H ALA 22 far 0 100 0 - 9.0-10.4 QG1 VAL 103 - H ALA 22 far 0 81 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 11202 from nnoeabs.peaks (7.16, 9.17, 129.32 ppm; 5.39 A): 2 out of 2 assignments used, quality = 1.00: HD1 TRP 16 + H TRP 16 OK 98 100 100 98 2.9-5.4 5.4=96, 5.1/11203=46...(4) QD PHE 104 + H TRP 16 OK 89 95 100 94 3.5-6.3 4.5/10733=54...(8) Violated in 0 structures by 0.00 A. Peak 11203 from nnoeabs.peaks (7.68, 9.17, 129.32 ppm; 5.76 A): 1 out of 6 assignments used, quality = 0.94: HE3 TRP 16 + H TRP 16 OK 94 100 100 94 3.3-5.3 6.0=88, 5.1/11202=29...(4) HD21 ASN 108 - H TRP 16 far 3 63 5 - 7.2-18.1 HE22 GLN 96 - H TRP 16 far 0 61 0 - 7.6-16.1 H GLU 94 - H TRP 16 far 0 73 0 - 8.6-13.1 QD PHE 79 - H TRP 16 far 0 99 0 - 9.0-11.9 H TYR 39 - H TRP 16 far 0 71 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 11215 from nnoeabs.peaks (8.18, 8.24, 113.07 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.93: H VAL 29 + H THR 33 OK 93 93 100 100 3.6-4.4 8226/3.0=76...(11) Violated in 5 structures by 0.03 A. Peak 11224 from nnoeabs.peaks (1.30, 8.54, 119.92 ppm; 6.00 A): 1 out of 3 assignments used, quality = 1.00: HB2 LYS 13 + H VAL 14 OK 100 100 100 100 2.6-4.4 4.6=100 QB ALA 93 - H VAL 14 far 5 99 5 - 6.7-13.7 HB3 LYS 98 - H VAL 14 far 0 99 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 11225 from nnoeabs.peaks (1.62, 8.54, 119.92 ppm; 6.00 A): 2 out of 2 assignments used, quality = 0.97: HB3 LYS 13 + H VAL 14 OK 94 94 100 100 2.6-3.8 4.6=100 HB ILE 11 + H VAL 14 OK 56 98 70 83 7.1-7.6 8759/8531=37...(7) Violated in 0 structures by 0.00 A. Peak 11260 from nnoeabs.peaks (7.27, 7.92, 117.56 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.34: QE PHE 104 + HE21 GLN 96 OK 34 61 55 99 2.0-10.5 10958/1.7=79...(12) H PHE 99 - HE21 GLN 96 far 14 96 15 - 5.4-10.2 QD PHE 99 - HE21 GLN 96 far 0 81 0 - 6.7-12.5 Violated in 18 structures by 2.05 A. Peak 11261 from nnoeabs.peaks (1.59, 9.18, 119.24 ppm; 5.36 A): 2 out of 7 assignments used, quality = 0.97: HG LEU 36 + H GLN 27 OK 88 88 100 100 4.9-5.5 2.1/9142=94, 3.0/8997=84...(12) HB ILE 28 + H GLN 27 OK 75 75 100 100 6.7-6.9 3.9/6350=74, 9032/2.9=67...(8) HD2 LYS 58 - H GLN 27 far 0 73 0 - 7.7-10.3 HB2 LEU 55 - H GLN 27 far 0 96 0 - 8.4-11.4 HB3 LYS 13 - H GLN 27 far 0 99 0 - 8.6-10.0 HB3 LEU 109 - H GLN 27 far 0 70 0 - 9.2-26.0 HB3 LYS 58 - H GLN 27 far 0 65 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 11262 from nnoeabs.peaks (0.84, 8.47, 124.69 ppm; 5.44 A): 2 out of 2 assignments used, quality = 1.00: QG2 VAL 6 + H HIS 7 OK 100 100 100 100 2.0-4.0 4.3=100 QG1 VAL 6 + H HIS 7 OK 100 100 100 100 2.0-4.2 4.3=100 Violated in 0 structures by 0.00 A. Peak 11263 from nnoeabs.peaks (7.99, 6.96, 110.41 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: HD22 ASN 68 + HE21 GLN 72 OK 100 100 100 100 3.8-5.7 1.7/9784=98, 9785=98...(4) Violated in 0 structures by 0.00 A. Peak 11264 from nnoeabs.peaks (4.38, 7.64, 117.56 ppm; 5.39 A): 1 out of 2 assignments used, quality = 0.64: HA VAL 103 + HE22 GLN 96 OK 64 100 65 98 3.7-14.5 10728/1.7=89...(6) HA GLU 101 - HE22 GLN 96 far 0 65 0 - 7.0-17.0 Violated in 9 structures by 1.38 A. Peak 9 from cnoeabs.peaks (4.34, 4.34, 52.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 3 + HA ALA 3 OK 100 100 - 100 Peak 10 from cnoeabs.peaks (1.39, 4.34, 52.22 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 3 + HA ALA 3 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 13 from cnoeabs.peaks (4.34, 1.39, 18.93 ppm; 3.20 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 3 + QB ALA 3 OK 100 100 100 100 2.1-2.1 2.1=100 HA THR 5 - QB ALA 3 far 5 100 5 - 4.5-6.6 Violated in 0 structures by 0.00 A. Peak 14 from cnoeabs.peaks (1.39, 1.39, 18.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 3 + QB ALA 3 OK 100 100 - 100 Peak 32 from cnoeabs.peaks (4.33, 4.33, 61.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 5 + HA THR 5 OK 100 100 - 100 Peak 33 from cnoeabs.peaks (4.19, 4.33, 61.50 ppm; 2.50 A): 1 out of 2 assignments used, quality = 0.97: * HB THR 5 + HA THR 5 OK 97 100 100 97 2.3-2.8 37=89, 2.1/34=51...(7) HA ALA 62 - HA THR 5 far 0 100 0 - 7.8-15.9 Violated in 19 structures by 0.28 A. Peak 34 from cnoeabs.peaks (1.13, 4.33, 61.50 ppm; 2.62 A): 1 out of 2 assignments used, quality = 0.95: * QG2 THR 5 + HA THR 5 OK 95 100 100 95 2.1-2.7 42=78, 2.1/33=59...(8) QD1 LEU 36 - HA THR 5 far 0 96 0 - 9.9-15.1 Violated in 1 structures by 0.00 A. Peak 35 from cnoeabs.peaks (8.14, 4.33, 61.50 ppm; 2.91 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 6 + HA THR 5 OK 100 100 100 100 2.4-2.6 6027=100, 40/33=33...(7) Violated in 0 structures by 0.00 A. Peak 37 from cnoeabs.peaks (4.33, 4.19, 69.34 ppm; 2.60 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 5 + HB THR 5 OK 100 100 100 100 2.3-2.8 33=100, 34/2.1=55...(7) HA ALA 3 - HB THR 5 far 0 100 0 - 6.2-9.6 Violated in 19 structures by 0.19 A. Peak 38 from cnoeabs.peaks (4.19, 4.19, 69.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 5 + HB THR 5 OK 100 100 - 100 Peak 39 from cnoeabs.peaks (1.13, 4.19, 69.34 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 5 + HB THR 5 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 40 from cnoeabs.peaks (8.14, 4.19, 69.34 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.99: * H VAL 6 + HB THR 5 OK 99 100 100 99 2.2-2.7 6027/33=88, 6028=85...(6) Violated in 0 structures by 0.00 A. Peak 42 from cnoeabs.peaks (4.33, 1.13, 21.22 ppm; 2.84 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 5 + QG2 THR 5 OK 100 100 100 100 2.1-2.7 34=100, 33/2.1=68...(8) HA ALA 3 - QG2 THR 5 far 0 100 0 - 5.1-8.0 Violated in 0 structures by 0.00 A. Peak 43 from cnoeabs.peaks (4.19, 1.13, 21.22 ppm; 2.55 A): 1 out of 3 assignments used, quality = 1.00: * HB THR 5 + QG2 THR 5 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 62 - QG2 THR 5 far 0 100 0 - 5.0-13.5 HA HIS 59 - QG2 THR 5 far 0 92 0 - 8.4-16.1 Violated in 0 structures by 0.00 A. Peak 44 from cnoeabs.peaks (1.13, 1.13, 21.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 5 + QG2 THR 5 OK 100 100 - 100 Peak 45 from cnoeabs.peaks (8.14, 1.13, 21.22 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 6 + QG2 THR 5 OK 100 100 100 100 2.4-3.9 4.1=100 H PHE 10 - QG2 THR 5 far 0 73 0 - 7.7-13.7 Violated in 0 structures by 0.00 A. Peak 46 from cnoeabs.peaks (8.14, 4.10, 61.82 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 6 + HA VAL 6 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 47 from cnoeabs.peaks (4.10, 4.10, 61.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 6 + HA VAL 6 OK 100 100 - 100 Peak 48 from cnoeabs.peaks (1.99, 4.10, 61.82 ppm; 2.89 A): 1 out of 2 assignments used, quality = 0.99: * HB VAL 6 + HA VAL 6 OK 99 100 100 99 2.4-3.0 53=94, 6031/3.0=41...(14) HB2 LYS 31 - HA VAL 6 far 0 96 0 - 9.9-16.0 Violated in 1 structures by 0.01 A. Peak 49 from cnoeabs.peaks (0.84, 4.10, 61.82 ppm; 2.49 A): 2 out of 2 assignments used, quality = 0.99: * QG1 VAL 6 + HA VAL 6 OK 93 100 100 93 2.4-3.2 3.2=47, 2.1/48=44...(21) QG2 VAL 6 + HA VAL 6 OK 91 100 100 92 2.3-2.4 3.2=47, 2.1/48=44...(19) Violated in 0 structures by 0.00 A. Peak 50 from cnoeabs.peaks (0.84, 4.10, 61.82 ppm; 2.49 A): 2 out of 2 assignments used, quality = 0.99: QG1 VAL 6 + HA VAL 6 OK 93 100 100 93 2.4-3.2 3.2=47, 2.1/48=44...(21) * QG2 VAL 6 + HA VAL 6 OK 92 100 100 92 2.3-2.4 3.2=47, 2.1/48=44...(18) Violated in 0 structures by 0.00 A. Peak 51 from cnoeabs.peaks (8.47, 4.10, 61.82 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * H HIS 7 + HA VAL 6 OK 100 100 100 100 2.1-3.5 3.6=100 H SER 9 - HA VAL 6 far 0 71 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 52 from cnoeabs.peaks (8.14, 1.99, 32.66 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 6 + HB VAL 6 OK 100 100 100 100 2.9-3.4 6031=100, 3.0/48=67...(10) H PHE 10 - HB VAL 6 far 0 73 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 53 from cnoeabs.peaks (4.10, 1.99, 32.66 ppm; 2.95 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 6 + HB VAL 6 OK 100 100 100 100 2.4-3.0 48=100, 3.0/6031=43...(14) HB THR 8 - HB VAL 6 far 0 95 0 - 4.7-6.7 Violated in 1 structures by 0.00 A. Peak 54 from cnoeabs.peaks (1.99, 1.99, 32.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 6 + HB VAL 6 OK 100 100 - 100 Peak 55 from cnoeabs.peaks (0.84, 1.99, 32.66 ppm; 2.40 A): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 6 + HB VAL 6 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 6 + HB VAL 6 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 56 from cnoeabs.peaks (0.84, 1.99, 32.66 ppm; 2.40 A): 2 out of 2 assignments used, quality = 1.00: * QG2 VAL 6 + HB VAL 6 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 6 + HB VAL 6 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 57 from cnoeabs.peaks (8.47, 1.99, 32.66 ppm; 5.23 A): 1 out of 2 assignments used, quality = 1.00: * H HIS 7 + HB VAL 6 OK 100 100 100 100 3.9-4.6 4.5=100 H SER 9 - HB VAL 6 far 0 71 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 58 from cnoeabs.peaks (8.14, 0.84, 20.69 ppm; 3.79 A): 2 out of 7 assignments used, quality = 1.00: * H VAL 6 + QG1 VAL 6 OK 100 100 100 100 1.9-3.9 4.0=85, 6031/2.1=82...(15) H VAL 6 + QG2 VAL 6 OK 100 100 100 100 3.1-3.9 4.0=85, 6031/2.1=82...(13) H PHE 10 - QG2 VAL 6 far 0 72 0 - 6.5-10.4 H PHE 10 - QG1 VAL 6 far 0 73 0 - 7.2-10.4 H PHE 10 - QG1 VAL 103 far 0 52 0 - 7.4-9.8 H LEU 109 - QG1 VAL 103 far 0 74 0 - 7.6-15.9 H LEU 70 - QG1 VAL 103 far 0 52 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 59 from cnoeabs.peaks (4.10, 0.84, 20.69 ppm; 2.79 A): 4 out of 7 assignments used, quality = 1.00: * HA VAL 6 + QG1 VAL 6 OK 98 100 100 98 2.4-3.2 3.2=66, 48/2.1=56...(21) HA VAL 6 + QG2 VAL 6 OK 98 100 100 98 2.3-2.4 3.2=66, 48/2.1=56...(19) HB THR 8 + QG2 VAL 6 OK 55 94 90 65 1.9-5.7 2.1/8673=34, 8688=14...(9) HB THR 8 + QG1 VAL 6 OK 45 95 80 60 2.1-5.1 2.1/8690=18, ~8673=16...(8) HA LYS 58 - QG1 VAL 6 far 0 99 0 - 8.4-12.5 HA LYS 58 - QG2 VAL 6 far 0 99 0 - 8.7-13.4 HA GLU 110 - QG1 VAL 103 far 0 58 0 - 9.3-20.1 Violated in 0 structures by 0.00 A. Peak 60 from cnoeabs.peaks (1.99, 0.84, 20.69 ppm; 2.52 A): 2 out of 16 assignments used, quality = 1.00: * HB VAL 6 + QG1 VAL 6 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 6 + QG2 VAL 6 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 69 - QG1 VAL 103 far 0 66 0 - 5.8-8.9 HB2 GLN 27 - QG2 VAL 6 far 0 92 0 - 6.6-10.0 HB2 GLU 94 - QG1 VAL 103 far 0 74 0 - 6.7-14.2 HB3 GLN 27 - QG2 VAL 6 far 0 95 0 - 6.7-10.5 HB2 LYS 31 - QG2 VAL 6 far 0 96 0 - 6.8-12.9 HB2 GLN 27 - QG1 VAL 6 far 0 93 0 - 6.9-10.8 HB2 GLN 72 - QG1 VAL 103 far 0 80 0 - 6.9-9.2 HB3 GLN 27 - QG1 VAL 6 far 0 96 0 - 7.2-11.3 HB3 PRO 100 - QG1 VAL 103 far 0 80 0 - 7.3-11.0 HG2 PRO 100 - QG1 VAL 103 far 0 52 0 - 8.0-10.0 HB3 GLN 27 - QG1 VAL 103 far 0 73 0 - 8.0-10.4 HB2 GLN 27 - QG1 VAL 103 far 0 70 0 - 8.5-10.7 HG3 PRO 100 - QG1 VAL 103 far 0 52 0 - 8.8-10.7 HB2 LYS 31 - QG1 VAL 6 far 0 96 0 - 9.0-14.3 Violated in 0 structures by 0.00 A. Peak 61 from cnoeabs.peaks (0.84, 0.84, 20.69 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG1 VAL 6 + QG1 VAL 6 OK 100 100 - 100 QG2 VAL 6 + QG2 VAL 6 OK 99 99 - 100 QG1 VAL 103 + QG1 VAL 103 OK 58 58 - 100 Peak 62 from cnoeabs.peaks (0.84, 0.84, 20.69 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: QG1 VAL 6 + QG1 VAL 6 OK 100 100 - 100 QG2 VAL 6 + QG2 VAL 6 OK 100 100 - 100 QG1 VAL 103 + QG1 VAL 103 OK 50 50 - 100 Reference assignment not found: QG2 VAL 6 - QG1 VAL 6 Peak 63 from cnoeabs.peaks (8.47, 0.84, 20.69 ppm; 4.39 A): 3 out of 6 assignments used, quality = 1.00: * H HIS 7 + QG1 VAL 6 OK 100 100 100 100 2.0-4.2 4.3=100 H HIS 7 + QG2 VAL 6 OK 100 100 100 100 2.0-4.0 4.3=100 H SER 9 + QG2 VAL 6 OK 47 70 90 74 4.8-7.8 4.1/8673=45, 4.2/8688=26...(7) H SER 9 - QG1 VAL 6 poor 18 71 25 - 5.2-7.4 H SER 9 - QG1 VAL 103 far 0 50 0 - 9.3-11.5 H ALA 22 - QG1 VAL 103 far 0 73 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 64 from cnoeabs.peaks (8.14, 0.84, 20.73 ppm; 3.69 A): 2 out of 7 assignments used, quality = 1.00: * H VAL 6 + QG2 VAL 6 OK 100 100 100 100 3.1-3.9 6031/2.1=79, 4.0=78...(13) H VAL 6 + QG1 VAL 6 OK 100 100 100 100 1.9-3.9 6031/2.1=79, 4.0=78...(15) H PHE 10 - QG2 VAL 6 far 0 73 0 - 6.5-10.4 H PHE 10 - QG1 VAL 6 far 0 72 0 - 7.2-10.4 H PHE 10 - QG1 VAL 103 far 0 44 0 - 7.4-9.8 H LEU 109 - QG1 VAL 103 far 0 64 0 - 7.6-15.9 H LEU 70 - QG1 VAL 103 far 0 44 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 65 from cnoeabs.peaks (4.10, 0.84, 20.73 ppm; 2.72 A): 4 out of 7 assignments used, quality = 1.00: HA VAL 6 + QG1 VAL 6 OK 97 100 100 98 2.4-3.2 3.2=62, 48/2.1=54...(20) * HA VAL 6 + QG2 VAL 6 OK 97 100 100 97 2.3-2.4 3.2=62, 48/2.1=54...(19) HB THR 8 + QG2 VAL 6 OK 53 95 90 63 1.9-5.7 2.1/8673=33, 8688=13...(9) HB THR 8 + QG1 VAL 6 OK 35 94 65 57 2.1-5.1 2.1/8690=17, ~8673=15...(8) HA LYS 58 - QG1 VAL 6 far 0 99 0 - 8.4-12.5 HA LYS 58 - QG2 VAL 6 far 0 99 0 - 8.7-13.4 HA GLU 110 - QG1 VAL 103 far 0 50 0 - 9.3-20.1 Violated in 0 structures by 0.00 A. Peak 66 from cnoeabs.peaks (1.99, 0.84, 20.73 ppm; 2.46 A): 2 out of 16 assignments used, quality = 1.00: * HB VAL 6 + QG2 VAL 6 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 6 + QG1 VAL 6 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 69 - QG1 VAL 103 far 0 57 0 - 5.8-8.9 HB2 GLN 27 - QG2 VAL 6 far 0 93 0 - 6.6-10.0 HB2 GLU 94 - QG1 VAL 103 far 0 65 0 - 6.7-14.2 HB3 GLN 27 - QG2 VAL 6 far 0 96 0 - 6.7-10.5 HB2 LYS 31 - QG2 VAL 6 far 0 96 0 - 6.8-12.9 HB2 GLN 27 - QG1 VAL 6 far 0 92 0 - 6.9-10.8 HB2 GLN 72 - QG1 VAL 103 far 0 70 0 - 6.9-9.2 HB3 GLN 27 - QG1 VAL 6 far 0 95 0 - 7.2-11.3 HB3 PRO 100 - QG1 VAL 103 far 0 70 0 - 7.3-11.0 HG2 PRO 100 - QG1 VAL 103 far 0 44 0 - 8.0-10.0 HB3 GLN 27 - QG1 VAL 103 far 0 63 0 - 8.0-10.4 HB2 GLN 27 - QG1 VAL 103 far 0 60 0 - 8.5-10.7 HG3 PRO 100 - QG1 VAL 103 far 0 44 0 - 8.8-10.7 HB2 LYS 31 - QG1 VAL 6 far 0 96 0 - 9.0-14.3 Violated in 0 structures by 0.00 A. Peak 67 from cnoeabs.peaks (0.84, 0.84, 20.73 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: QG2 VAL 6 + QG2 VAL 6 OK 100 100 - 100 QG1 VAL 6 + QG1 VAL 6 OK 100 100 - 100 QG1 VAL 103 + QG1 VAL 103 OK 50 50 - 100 Reference assignment not found: QG1 VAL 6 - QG2 VAL 6 Peak 68 from cnoeabs.peaks (0.84, 0.84, 20.73 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG2 VAL 6 + QG2 VAL 6 OK 100 100 - 100 QG1 VAL 6 + QG1 VAL 6 OK 99 99 - 100 QG1 VAL 103 + QG1 VAL 103 OK 43 43 - 100 Peak 69 from cnoeabs.peaks (8.47, 0.84, 20.73 ppm; 4.29 A): 3 out of 6 assignments used, quality = 1.00: * H HIS 7 + QG2 VAL 6 OK 99 100 100 99 2.0-4.0 4.3=99 H HIS 7 + QG1 VAL 6 OK 99 100 100 99 2.0-4.2 4.3=99 H SER 9 + QG2 VAL 6 OK 44 71 85 72 4.8-7.8 4.1/8673=43, 4.2/8688=25...(7) H SER 9 - QG1 VAL 6 poor 18 70 25 - 5.2-7.4 H SER 9 - QG1 VAL 103 far 0 43 0 - 9.3-11.5 H ALA 22 - QG1 VAL 103 far 0 63 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 71 from cnoeabs.peaks (4.68, 4.68, 56.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA HIS 7 + HA HIS 7 OK 100 100 - 100 HA TRP 16 + HA TRP 16 OK 55 55 - 100 Peak 72 from cnoeabs.peaks (3.10, 4.68, 56.25 ppm; 2.82 A): 2 out of 2 assignments used, quality = 0.98: * HB2 HIS 7 + HA HIS 7 OK 97 100 100 97 2.8-3.0 3.0=82, 1.8/73=65...(8) HB2 TRP 16 + HA TRP 16 OK 41 49 100 82 2.5-3.0 3.0=81, 8832/8833=6 Violated in 0 structures by 0.00 A. Peak 73 from cnoeabs.peaks (3.04, 4.68, 56.25 ppm; 2.83 A): 1 out of 3 assignments used, quality = 0.96: * HB3 HIS 7 + HA HIS 7 OK 96 100 100 96 2.5-2.9 3.0=83, 1.8/72=47...(8) HB3 PHE 41 - HA TRP 16 far 0 69 0 - 8.2-12.9 HB2 PHE 99 - HA TRP 16 far 0 61 0 - 9.1-11.2 Violated in 1 structures by 0.00 A. Peak 77 from cnoeabs.peaks (8.47, 3.10, 30.75 ppm; 4.84 A): 2 out of 2 assignments used, quality = 1.00: * H HIS 7 + HB2 HIS 7 OK 100 100 100 100 2.6-3.8 4.0=100 H SER 9 + HB2 HIS 7 OK 30 71 65 64 5.5-6.8 4.6/6050=53, 8676/3.0=19 Violated in 0 structures by 0.00 A. Peak 78 from cnoeabs.peaks (4.68, 3.10, 30.75 ppm; 3.19 A): 1 out of 1 assignment used, quality = 1.00: * HA HIS 7 + HB2 HIS 7 OK 100 100 100 100 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 79 from cnoeabs.peaks (3.10, 3.10, 30.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 7 + HB2 HIS 7 OK 100 100 - 100 Peak 80 from cnoeabs.peaks (3.04, 3.10, 30.75 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 7 + HB2 HIS 7 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 83 from cnoeabs.peaks (8.07, 3.10, 30.75 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * H THR 8 + HB2 HIS 7 OK 100 100 100 100 3.9-4.4 4.6=100 Violated in 0 structures by 0.00 A. Peak 84 from cnoeabs.peaks (8.47, 3.04, 30.75 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: * H HIS 7 + HB3 HIS 7 OK 100 100 100 100 2.3-3.1 4.0=100 H SER 9 - HB3 HIS 7 far 0 71 0 - 7.0-7.9 Violated in 0 structures by 0.00 A. Peak 85 from cnoeabs.peaks (4.68, 3.04, 30.75 ppm; 3.24 A): 1 out of 1 assignment used, quality = 1.00: * HA HIS 7 + HB3 HIS 7 OK 100 100 100 100 2.5-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 86 from cnoeabs.peaks (3.10, 3.04, 30.75 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 7 + HB3 HIS 7 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 87 from cnoeabs.peaks (3.04, 3.04, 30.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 7 + HB3 HIS 7 OK 100 100 - 100 Peak 88 from cnoeabs.peaks (6.96, 3.04, 30.75 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.98: * HD2 HIS 7 + HB3 HIS 7 OK 98 100 100 98 3.5-3.8 4.0=86, 11223/1.8=75...(5) Violated in 3 structures by 0.00 A. Peak 91 from cnoeabs.peaks (8.07, 4.59, 61.25 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: * H THR 8 + HA THR 8 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 92 from cnoeabs.peaks (4.59, 4.59, 61.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 8 + HA THR 8 OK 100 100 - 100 Peak 93 from cnoeabs.peaks (4.08, 4.59, 61.25 ppm; 3.00 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 8 + HA THR 8 OK 100 100 100 100 2.9-3.0 97=100, 2.1/94=66...(11) HA VAL 6 - HA THR 8 far 0 95 0 - 5.8-7.2 Violated in 15 structures by 0.01 A. Peak 94 from cnoeabs.peaks (1.08, 4.59, 61.25 ppm; 2.79 A): 1 out of 2 assignments used, quality = 0.99: * QG2 THR 8 + HA THR 8 OK 99 100 100 99 2.3-2.8 102=88, 2.1/97=55...(14) HG12 ILE 11 - HA THR 8 far 0 65 0 - 8.2-8.6 Violated in 3 structures by 0.00 A. Peak 95 from cnoeabs.peaks (8.51, 4.59, 61.25 ppm; 2.90 A): 1 out of 3 assignments used, quality = 1.00: * H SER 9 + HA THR 8 OK 100 100 100 100 2.1-2.2 6060=100, 6062/94=40...(9) H ILE 28 - HA THR 8 far 10 98 10 - 4.1-5.5 H HIS 7 - HA THR 8 far 0 73 0 - 4.4-5.4 Violated in 0 structures by 0.00 A. Peak 96 from cnoeabs.peaks (8.07, 4.08, 69.80 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * H THR 8 + HB THR 8 OK 100 100 100 100 2.4-3.0 4.0=83, 3.0/97=73...(9) Violated in 0 structures by 0.00 A. Peak 97 from cnoeabs.peaks (4.59, 4.08, 69.80 ppm; 2.92 A): 1 out of 1 assignment used, quality = 0.99: * HA THR 8 + HB THR 8 OK 99 100 100 99 2.9-3.0 93=93, 94/2.1=63...(11) Violated in 18 structures by 0.07 A. Peak 98 from cnoeabs.peaks (4.08, 4.08, 69.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 8 + HB THR 8 OK 100 100 - 100 Peak 99 from cnoeabs.peaks (1.08, 4.08, 69.80 ppm; 2.48 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 8 + HB THR 8 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 11 - HB THR 8 far 0 65 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 100 from cnoeabs.peaks (8.51, 4.08, 69.80 ppm; 3.73 A): 2 out of 3 assignments used, quality = 1.00: * H SER 9 + HB THR 8 OK 99 100 100 99 4.0-4.3 6062/2.1=76, 6060/97=74...(7) H HIS 7 + HB THR 8 OK 34 73 70 66 4.0-6.4 4.7/96=36, 6037=20...(5) H ILE 28 - HB THR 8 far 0 98 0 - 5.4-6.6 Violated in 19 structures by 0.18 A. Peak 101 from cnoeabs.peaks (8.07, 1.08, 21.11 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * H THR 8 + QG2 THR 8 OK 100 100 100 100 3.4-3.8 6056=100, 3.0/94=77...(9) Violated in 1 structures by 0.00 A. Peak 102 from cnoeabs.peaks (4.59, 1.08, 21.11 ppm; 2.91 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 8 + QG2 THR 8 OK 100 100 100 100 2.3-2.8 94=100, 97/2.1=60...(14) HA ILE 11 - QG2 THR 8 far 0 87 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 103 from cnoeabs.peaks (4.08, 1.08, 21.11 ppm; 2.58 A): 1 out of 3 assignments used, quality = 1.00: * HB THR 8 + QG2 THR 8 OK 100 100 100 100 2.1-2.1 2.1=100 HA VAL 6 - QG2 THR 8 far 0 95 0 - 5.7-6.7 HA LYS 58 - QG2 THR 8 far 0 85 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 104 from cnoeabs.peaks (1.08, 1.08, 21.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 8 + QG2 THR 8 OK 100 100 - 100 Peak 105 from cnoeabs.peaks (8.51, 1.08, 21.11 ppm; 3.31 A): 2 out of 4 assignments used, quality = 1.00: * H SER 9 + QG2 THR 8 OK 100 100 100 100 2.2-2.7 6062=93, 6060/94=63...(16) H ILE 28 + QG2 THR 8 OK 95 98 100 97 2.9-3.8 6359/8691=38...(15) H HIS 7 - QG2 THR 8 far 0 73 0 - 5.3-6.1 H ILE 67 - QG2 THR 8 far 0 71 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 106 from cnoeabs.peaks (8.51, 4.47, 57.99 ppm; 3.43 A): 2 out of 6 assignments used, quality = 1.00: * H SER 9 + HA SER 9 OK 100 100 100 100 2.9-2.9 2.9=100 H ILE 28 + HA SER 9 OK 97 98 100 98 4.1-4.7 6359/8704=49, 9035=48...(13) H HIS 7 - HA SER 9 far 0 73 0 - 7.1-8.5 H HIS 7 - HA SER 4 far 0 60 0 - 7.9-9.9 H VAL 14 - HA VAL 21 far 0 36 0 - 8.6-9.6 H ILE 67 - HA SER 9 far 0 71 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 107 from cnoeabs.peaks (4.47, 4.47, 57.99 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HA SER 9 + HA SER 9 OK 100 100 - 100 HA SER 107 + HA SER 107 OK 95 95 - 100 HA SER 4 + HA SER 4 OK 75 75 - 100 HA VAL 21 + HA VAL 21 OK 54 54 - 100 Peak 108 from cnoeabs.peaks (3.65, 4.47, 57.99 ppm; 2.74 A): 2 out of 6 assignments used, quality = 1.00: * HB2 SER 9 + HA SER 9 OK 96 100 100 96 2.2-3.0 3.0=74, 1.8/117=32...(18) HB3 SER 9 + HA SER 9 OK 96 100 100 96 2.2-3.0 3.0=74, 1.8/117=32...(18) HB3 SER 34 - HA SER 9 far 0 100 0 - 8.7-10.6 HA2 GLY 30 - HA SER 9 far 0 70 0 - 9.1-11.4 HA2 GLY 30 - HA SER 4 far 0 56 0 - 9.8-16.5 HB3 PHE 79 - HA VAL 21 far 0 57 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 109 from cnoeabs.peaks (3.65, 4.47, 57.99 ppm; 2.74 A): 2 out of 6 assignments used, quality = 1.00: HB2 SER 9 + HA SER 9 OK 96 100 100 96 2.2-3.0 3.0=74, 1.8/117=32...(18) * HB3 SER 9 + HA SER 9 OK 96 100 100 96 2.2-3.0 3.0=74, 1.8/117=32...(18) HB3 SER 34 - HA SER 9 far 0 100 0 - 8.7-10.6 HA2 GLY 30 - HA SER 9 far 0 65 0 - 9.1-11.4 HA2 GLY 30 - HA SER 4 far 0 53 0 - 9.8-16.5 HB3 PHE 79 - HA VAL 21 far 0 59 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 110 from cnoeabs.peaks (8.17, 4.47, 57.99 ppm; 2.96 A): 1 out of 6 assignments used, quality = 1.00: * H PHE 10 + HA SER 9 OK 100 100 100 100 2.7-2.8 6069=100, 8043/8173=26...(15) H HIS 111 - HA SER 107 far 0 55 0 - 6.3-13.9 H VAL 6 - HA SER 4 far 0 60 0 - 6.3-7.0 H VAL 29 - HA SER 9 far 0 91 0 - 7.1-7.7 H VAL 6 - HA SER 9 far 0 73 0 - 7.5-10.6 HE3 TRP 42 - HA VAL 21 far 0 65 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 111 from cnoeabs.peaks (8.51, 3.65, 64.29 ppm; 3.33 A): 4 out of 7 assignments used, quality = 1.00: * H SER 9 + HB2 SER 9 OK 97 100 100 97 2.3-3.8 4.0=58, 6065/1.8=37...(18) H SER 9 + HB3 SER 9 OK 97 100 100 97 3.0-3.8 4.0=58, 6064/1.8=37...(17) H ILE 28 + HB2 SER 9 OK 69 98 75 94 3.2-5.3 9035/3.0=35, 9049=28...(16) H ILE 28 + HB3 SER 9 OK 50 98 55 93 3.8-5.5 9035/3.0=35, 9049=25...(14) H HIS 7 - HB2 SER 9 far 0 73 0 - 7.5-9.9 H HIS 7 - HB3 SER 9 far 0 73 0 - 8.2-10.4 H ILE 67 - HB3 SER 9 far 0 71 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 112 from cnoeabs.peaks (4.47, 3.65, 64.29 ppm; 2.75 A): 2 out of 4 assignments used, quality = 1.00: * HA SER 9 + HB2 SER 9 OK 97 100 100 97 2.2-3.0 3.0=75, 109/1.8=33...(18) HA SER 9 + HB3 SER 9 OK 97 100 100 97 2.2-3.0 3.0=75, 108/1.8=33...(18) HA2 GLY 32 - HB2 SER 9 far 0 94 0 - 7.7-10.9 HA2 GLY 32 - HB3 SER 9 far 0 94 0 - 8.0-11.4 Violated in 0 structures by 0.00 A. Peak 113 from cnoeabs.peaks (3.65, 3.65, 64.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 SER 9 + HB2 SER 9 OK 100 100 - 100 HB3 SER 9 + HB3 SER 9 OK 100 100 - 100 Peak 114 from cnoeabs.peaks (3.65, 3.65, 64.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 9 + HB3 SER 9 OK 100 100 - 100 HB2 SER 9 + HB2 SER 9 OK 100 100 - 100 Reference assignment not found: HB3 SER 9 - HB2 SER 9 Peak 115 from cnoeabs.peaks (8.17, 3.65, 64.29 ppm; 3.22 A): 2 out of 6 assignments used, quality = 1.00: H PHE 10 + HB3 SER 9 OK 98 100 100 98 1.8-3.2 6069/3.0=57, 6071=50...(16) * H PHE 10 + HB2 SER 9 OK 97 100 100 97 2.1-3.6 6069/3.0=57, 6070=50...(16) H VAL 29 - HB2 SER 9 far 0 91 0 - 5.0-7.2 H VAL 29 - HB3 SER 9 far 0 91 0 - 5.6-7.6 H VAL 6 - HB2 SER 9 far 0 73 0 - 8.6-11.6 H VAL 6 - HB3 SER 9 far 0 73 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 116 from cnoeabs.peaks (8.51, 3.65, 64.29 ppm; 3.26 A): 4 out of 7 assignments used, quality = 1.00: H SER 9 + HB2 SER 9 OK 96 100 100 96 2.3-3.8 4.0=55, 6065/1.8=36...(18) * H SER 9 + HB3 SER 9 OK 96 100 100 96 3.0-3.8 4.0=55, 6064/1.8=36...(17) H ILE 28 + HB2 SER 9 OK 68 98 75 93 3.2-5.3 9035/3.0=33, 9049=27...(16) H ILE 28 + HB3 SER 9 OK 50 98 55 92 3.8-5.5 9035/3.0=33, 9049=24...(14) H HIS 7 - HB2 SER 9 far 0 73 0 - 7.5-9.9 H HIS 7 - HB3 SER 9 far 0 73 0 - 8.2-10.4 H ILE 67 - HB3 SER 9 far 0 71 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 117 from cnoeabs.peaks (4.47, 3.65, 64.29 ppm; 2.74 A): 2 out of 4 assignments used, quality = 1.00: HA SER 9 + HB2 SER 9 OK 96 100 100 96 2.2-3.0 3.0=74, 109/1.8=32...(18) * HA SER 9 + HB3 SER 9 OK 96 100 100 96 2.2-3.0 3.0=74, 108/1.8=32...(18) HA2 GLY 32 - HB2 SER 9 far 0 94 0 - 7.7-10.9 HA2 GLY 32 - HB3 SER 9 far 0 94 0 - 8.0-11.4 Violated in 0 structures by 0.00 A. Peak 118 from cnoeabs.peaks (3.65, 3.65, 64.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 9 + HB3 SER 9 OK 100 100 - 100 HB2 SER 9 + HB2 SER 9 OK 100 100 - 100 Reference assignment not found: HB2 SER 9 - HB3 SER 9 Peak 119 from cnoeabs.peaks (3.65, 3.65, 64.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 9 + HB3 SER 9 OK 100 100 - 100 HB2 SER 9 + HB2 SER 9 OK 100 100 - 100 Peak 120 from cnoeabs.peaks (8.17, 3.65, 64.29 ppm; 3.21 A): 2 out of 6 assignments used, quality = 1.00: * H PHE 10 + HB3 SER 9 OK 97 100 100 97 1.8-3.2 6069/3.0=57, 6071=50...(16) H PHE 10 + HB2 SER 9 OK 97 100 100 97 2.1-3.6 6069/3.0=57, 6070=50...(16) H VAL 29 - HB2 SER 9 far 0 91 0 - 5.0-7.2 H VAL 29 - HB3 SER 9 far 0 91 0 - 5.6-7.6 H VAL 6 - HB2 SER 9 far 0 73 0 - 8.6-11.6 H VAL 6 - HB3 SER 9 far 0 73 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 121 from cnoeabs.peaks (8.17, 5.32, 56.62 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 10 + HA PHE 10 OK 100 100 100 100 2.9-2.9 3.0=100 H VAL 29 - HA PHE 10 far 0 91 0 - 6.4-7.5 H LEU 70 - HA PHE 10 far 0 100 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 122 from cnoeabs.peaks (5.32, 5.32, 56.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 10 + HA PHE 10 OK 100 100 - 100 Peak 123 from cnoeabs.peaks (2.82, 5.32, 56.62 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 10 + HA PHE 10 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 124 from cnoeabs.peaks (2.66, 5.32, 56.62 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 10 + HA PHE 10 OK 100 100 100 100 2.4-2.5 3.0=100 HB3 ASP 65 - HA PHE 10 far 0 100 0 - 7.4-8.5 HG3 GLN 72 - HA PHE 10 far 0 84 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 125 from cnoeabs.peaks (7.04, 5.32, 56.62 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 10 + HA PHE 10 OK 100 100 100 100 3.1-3.2 3.7=100 HD21 ASN 68 - HA PHE 10 far 0 99 0 - 5.5-11.0 HE22 GLN 72 - HA PHE 10 far 0 96 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 128 from cnoeabs.peaks (8.97, 5.32, 56.62 ppm; 3.07 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 11 + HA PHE 10 OK 100 100 100 100 2.2-2.5 6081=100, 6082/3.0=39...(27) H ASP 26 + HA PHE 10 OK 24 73 40 82 4.1-4.8 6316=20, 4.7/8730=17...(22) H GLY 30 - HA PHE 10 far 0 75 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 129 from cnoeabs.peaks (8.17, 2.82, 41.66 ppm; 4.37 A): 1 out of 5 assignments used, quality = 1.00: * H PHE 10 + HB2 PHE 10 OK 100 100 100 100 2.8-3.0 4.0=100 H LEU 70 - HE3 LYS 52 far 0 91 0 - 6.3-9.7 H LEU 70 - HB2 PHE 10 far 0 100 0 - 6.5-7.1 H PHE 79 - HE3 LYS 84 far 0 72 0 - 8.9-13.0 H VAL 29 - HB2 PHE 10 far 0 91 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 130 from cnoeabs.peaks (5.32, 2.82, 41.66 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 10 + HB2 PHE 10 OK 100 100 100 100 3.0-3.0 3.0=100 HA ASP 26 - HB2 PHE 10 far 0 100 0 - 7.2-7.6 Violated in 0 structures by 0.00 A. Peak 131 from cnoeabs.peaks (2.82, 2.82, 41.66 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 PHE 10 + HB2 PHE 10 OK 100 100 - 100 HE3 LYS 52 + HE3 LYS 52 OK 83 83 - 100 HE3 LYS 84 + HE3 LYS 84 OK 63 63 - 100 Peak 132 from cnoeabs.peaks (2.66, 2.82, 41.66 ppm; 2.70 A): 2 out of 8 assignments used, quality = 1.00: * HB3 PHE 10 + HB2 PHE 10 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 84 + HE3 LYS 84 OK 44 44 100 100 1.8-1.8 1.8=100 HB3 GLN 81 - HE3 LYS 84 far 0 53 0 - 4.2-8.6 HB3 ASP 65 - HB2 PHE 10 far 0 100 0 - 5.2-6.5 HB2 ASP 82 - HE3 LYS 84 far 0 67 0 - 6.7-10.8 HG3 GLN 72 - HB2 PHE 10 far 0 84 0 - 7.7-8.8 HB2 ASN 87 - HE3 LYS 84 far 0 50 0 - 8.6-11.4 HG3 GLN 72 - HE3 LYS 52 far 0 71 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 133 from cnoeabs.peaks (7.04, 2.82, 41.66 ppm; 3.63 A): 4 out of 7 assignments used, quality = 1.00: * QD PHE 10 + HB2 PHE 10 OK 100 100 100 100 2.5-2.6 2.5=100 HH2 TRP 48 + HE3 LYS 52 OK 60 63 95 100 2.7-5.4 2.4/9444=47, 9439/1.8=40...(22) HD21 ASN 68 + HB2 PHE 10 OK 53 99 85 63 3.4-8.2 8447/8453=28...(7) HE21 GLN 81 + HE3 LYS 84 OK 21 66 55 59 3.0-7.2 9770/3.0=25, 9770/3.8=15...(8) HE22 GLN 72 - HB2 PHE 10 far 0 96 0 - 7.4-8.7 QE PHE 40 - HE3 LYS 52 far 0 80 0 - 9.4-11.0 QE PHE 40 - HB2 PHE 10 far 0 92 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 136 from cnoeabs.peaks (8.97, 2.82, 41.66 ppm; 4.21 A): 2 out of 4 assignments used, quality = 1.00: * H ILE 11 + HB2 PHE 10 OK 100 100 100 100 3.4-3.9 6082=100, 6083/1.8=88...(14) H ASP 26 + HB2 PHE 10 OK 33 73 50 91 5.3-6.0 4.1/8154=59, 144/1.8=31...(11) H ASN 71 - HE3 LYS 52 far 0 68 0 - 7.0-10.9 H ASN 71 - HB2 PHE 10 far 0 81 0 - 8.0-8.8 Violated in 0 structures by 0.00 A. Peak 137 from cnoeabs.peaks (8.17, 2.66, 41.66 ppm; 3.98 A): 1 out of 7 assignments used, quality = 1.00: * H PHE 10 + HB3 PHE 10 OK 100 100 100 100 3.9-4.0 6074=100, 6073/1.8=88...(9) H PHE 10 - HB3 ASP 65 far 0 73 0 - 6.2-7.5 H LEU 70 - HB3 PHE 10 far 0 100 0 - 6.8-7.6 H LEU 70 - HB3 ASP 65 far 0 73 0 - 8.4-9.2 H VAL 6 - HB3 ASP 65 far 0 46 0 - 8.5-13.4 H VAL 29 - HB3 PHE 10 far 0 91 0 - 8.8-9.7 H PHE 79 - HE2 LYS 84 far 0 51 0 - 9.2-12.2 Violated in 0 structures by 0.00 A. Peak 138 from cnoeabs.peaks (5.32, 2.66, 41.66 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: * HA PHE 10 + HB3 PHE 10 OK 100 100 100 100 2.4-2.5 3.0=100 HA ASP 26 - HB3 PHE 10 far 0 100 0 - 5.5-6.0 HA PHE 10 - HB3 ASP 65 far 0 73 0 - 7.4-8.5 Violated in 0 structures by 0.00 A. Peak 139 from cnoeabs.peaks (2.82, 2.66, 41.66 ppm; 2.83 A): 2 out of 5 assignments used, quality = 1.00: * HB2 PHE 10 + HB3 PHE 10 OK 100 100 100 100 1.8-1.8 1.8=100 HE3 LYS 84 + HE2 LYS 84 OK 44 44 100 100 1.8-1.8 1.8=100 HB2 PHE 10 - HB3 ASP 65 far 0 73 0 - 5.2-6.5 HD2 ARG 66 - HB3 ASP 65 far 0 54 0 - 5.7-7.7 HD2 ARG 66 - HB3 PHE 10 far 0 84 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 140 from cnoeabs.peaks (2.66, 2.66, 41.66 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 PHE 10 + HB3 PHE 10 OK 100 100 - 100 HB3 ASP 65 + HB3 ASP 65 OK 71 71 - 100 HE2 LYS 84 + HE2 LYS 84 OK 30 30 - 100 Peak 141 from cnoeabs.peaks (7.04, 2.66, 41.66 ppm; 3.68 A): 3 out of 9 assignments used, quality = 1.00: * QD PHE 10 + HB3 PHE 10 OK 100 100 100 100 2.3-2.3 2.5=100 QD PHE 10 + HB3 ASP 65 OK 54 72 100 74 3.9-4.9 5510=29, 10728/1.8=29...(6) HD21 ASN 68 + HB3 PHE 10 OK 34 99 50 68 4.4-9.7 8447/8718=28, 133/1.8=17...(7) HE21 GLN 81 - HE2 LYS 84 poor 18 47 70 56 2.3-7.5 9770/3.0=26, 9770/3.8=16...(6) HD21 ASN 68 - HB3 ASP 65 far 4 70 5 - 5.1-9.2 HE22 GLN 72 - HB3 PHE 10 far 0 96 0 - 7.7-9.6 QE PHE 40 - HB3 PHE 10 far 0 92 0 - 8.6-10.6 H LYS 58 - HB3 ASP 65 far 0 42 0 - 9.1-10.7 H LYS 58 - HB3 PHE 10 far 0 68 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 144 from cnoeabs.peaks (8.97, 2.66, 41.66 ppm; 4.10 A): 2 out of 5 assignments used, quality = 1.00: * H ILE 11 + HB3 PHE 10 OK 100 100 100 100 2.2-2.9 6083=100, 6082/1.8=87...(15) H ASP 26 + HB3 PHE 10 OK 65 73 100 89 3.8-4.6 4.1/8950=54, 6316/3.0=24...(14) H ILE 11 - HB3 ASP 65 far 0 73 0 - 8.6-9.7 H ASN 71 - HB3 PHE 10 far 0 81 0 - 8.6-9.6 H ASN 71 - HB3 ASP 65 far 0 51 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 145 from cnoeabs.peaks (8.97, 4.57, 58.90 ppm; 3.63 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 11 + HA ILE 11 OK 100 100 100 100 2.9-2.9 3.0=100 H ASP 26 + HA ILE 11 OK 64 73 100 88 4.2-4.5 8984/3.0=32, 161/162=24...(16) H ASN 71 - HA ILE 11 far 0 81 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 146 from cnoeabs.peaks (4.57, 4.57, 58.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 11 + HA ILE 11 OK 100 100 - 100 Peak 147 from cnoeabs.peaks (1.63, 4.57, 58.90 ppm; 3.36 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 11 + HA ILE 11 OK 100 100 100 100 2.7-2.9 3.0=100 HB ILE 28 - HA ILE 11 far 0 99 0 - 6.5-7.9 HB3 LYS 13 - HA ILE 11 far 0 75 0 - 8.2-9.0 HB2 LEU 55 - HA ILE 11 far 0 82 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 148 from cnoeabs.peaks (0.85, 4.57, 58.90 ppm; 3.12 A): 2 out of 6 assignments used, quality = 1.00: * QG2 ILE 11 + HA ILE 11 OK 100 100 100 100 2.1-2.2 162=100, 168/6096=51...(31) QG2 VAL 25 + HA ILE 11 OK 34 100 45 75 4.4-6.5 10291=22, 6089/3.0=22...(11) QG1 VAL 103 - HA ILE 11 poor 14 92 25 60 3.7-6.6 156/3.0=12, ~8055=10...(13) QD1 LEU 12 - HA ILE 11 far 0 100 0 - 5.7-6.0 QG2 VAL 102 - HA ILE 11 far 0 98 0 - 5.9-6.7 QD1 LEU 51 - HA ILE 11 far 0 100 0 - 7.0-9.1 Violated in 0 structures by 0.00 A. Peak 149 from cnoeabs.peaks (1.05, 4.57, 58.90 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 11 + HA ILE 11 OK 100 100 100 100 3.0-3.4 3.8=100 QG2 THR 33 - HA ILE 11 far 0 75 0 - 5.7-6.6 QG2 THR 8 - HA ILE 11 far 0 65 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 150 from cnoeabs.peaks (1.42, 4.57, 58.90 ppm; 4.50 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 11 + HA ILE 11 OK 100 100 100 100 3.6-3.8 3.8=100 HB2 LEU 36 - HA ILE 11 far 0 65 0 - 7.6-8.4 HG LEU 70 - HA ILE 11 far 0 100 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 151 from cnoeabs.peaks (0.77, 4.57, 58.90 ppm; 3.65 A): 1 out of 7 assignments used, quality = 1.00: * QD1 ILE 11 + HA ILE 11 OK 100 100 100 100 3.8-4.1 186=100, 167/162=76...(28) QG2 VAL 69 - HA ILE 11 far 0 98 0 - 5.2-5.8 QD2 LEU 36 - HA ILE 11 far 0 87 0 - 6.1-7.0 QG2 ILE 28 - HA ILE 11 far 0 96 0 - 6.3-7.9 QD1 ILE 23 - HA ILE 11 far 0 98 0 - 8.4-9.4 QG2 ILE 23 - HA ILE 11 far 0 63 0 - 8.8-9.6 HB3 LEU 55 - HA ILE 11 far 0 100 0 - 9.8-11.1 Violated in 20 structures by 0.38 A. Peak 152 from cnoeabs.peaks (9.16, 4.57, 58.90 ppm; 2.84 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 12 + HA ILE 11 OK 100 100 100 100 2.5-2.6 6096=100, 168/162=39...(12) H GLN 27 - HA ILE 11 far 0 95 0 - 7.1-7.6 Violated in 0 structures by 0.00 A. Peak 153 from cnoeabs.peaks (8.97, 1.63, 42.55 ppm; 3.21 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 11 + HB ILE 11 OK 100 100 100 100 3.3-3.7 6088=85, 6090/2.9=45...(18) H ASP 26 + HB ILE 11 OK 69 73 100 93 2.9-3.9 8984=29, 161/2.1=24...(21) Violated in 0 structures by 0.00 A. Peak 154 from cnoeabs.peaks (4.57, 1.63, 42.55 ppm; 3.12 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 11 + HB ILE 11 OK 100 100 100 100 2.7-2.9 3.0=100 HA ASP 65 - HB ILE 11 far 0 88 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 155 from cnoeabs.peaks (1.63, 1.63, 42.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 11 + HB ILE 11 OK 100 100 - 100 Peak 156 from cnoeabs.peaks (0.85, 1.63, 42.55 ppm; 2.68 A): 2 out of 7 assignments used, quality = 1.00: * QG2 ILE 11 + HB ILE 11 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 103 + HB ILE 11 OK 29 92 50 63 1.9-4.5 ~10720=11, ~8055=10...(16) QG2 VAL 25 - HB ILE 11 far 0 100 0 - 4.9-6.1 QD1 LEU 12 - HB ILE 11 far 0 100 0 - 6.0-6.1 QG2 VAL 102 - HB ILE 11 far 0 98 0 - 6.4-7.0 QD1 LEU 51 - HB ILE 11 far 0 100 0 - 7.3-9.3 QD1 LEU 109 - HB ILE 11 far 0 99 0 - 8.5-19.1 Violated in 0 structures by 0.00 A. Peak 157 from cnoeabs.peaks (1.05, 1.63, 42.55 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 11 + HB ILE 11 OK 100 100 100 100 3.0-3.0 2.9=100 QG2 THR 33 - HB ILE 11 poor 20 75 30 88 4.6-5.5 9106/2.9=34, 165/2.1=26...(13) QG2 THR 8 - HB ILE 11 far 0 65 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 158 from cnoeabs.peaks (1.42, 1.63, 42.55 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 11 + HB ILE 11 OK 100 100 100 100 2.3-2.5 2.9=100 HB2 LEU 36 - HB ILE 11 far 0 65 0 - 6.6-7.9 Violated in 0 structures by 0.00 A. Peak 159 from cnoeabs.peaks (0.77, 1.63, 42.55 ppm; 3.06 A): 1 out of 7 assignments used, quality = 1.00: * QD1 ILE 11 + HB ILE 11 OK 100 100 100 100 2.3-2.6 187=100, 167/2.1=76...(31) QD2 LEU 36 - HB ILE 11 far 0 87 0 - 6.1-7.3 QG2 ILE 28 - HB ILE 11 far 0 96 0 - 6.5-7.9 QG2 VAL 69 - HB ILE 11 far 0 98 0 - 6.5-7.1 QG2 ILE 23 - HB ILE 11 far 0 63 0 - 8.4-9.2 QD1 ILE 23 - HB ILE 11 far 0 98 0 - 8.5-9.5 QD2 LEU 109 - HB ILE 11 far 0 98 0 - 10.0-19.7 Violated in 0 structures by 0.00 A. Peak 160 from cnoeabs.peaks (9.16, 1.63, 42.55 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 12 + HB ILE 11 OK 100 100 100 100 2.3-2.6 6097=85, 168/2.1=69...(16) H GLN 27 - HB ILE 11 far 0 95 0 - 5.8-6.8 Violated in 0 structures by 0.00 A. Peak 161 from cnoeabs.peaks (8.97, 0.85, 17.61 ppm; 3.35 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 11 + QG2 ILE 11 OK 100 100 100 100 3.7-4.0 6088/2.1=64, 3.0/162=59...(20) H ASP 26 + QG2 ILE 11 OK 64 73 90 97 4.4-5.0 4.0/8050=36, 6314=34...(19) H ASN 71 - QG2 ILE 11 far 0 81 0 - 8.5-9.3 Violated in 20 structures by 0.31 A. Peak 162 from cnoeabs.peaks (4.57, 0.85, 17.61 ppm; 3.00 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 11 + QG2 ILE 11 OK 100 100 100 100 2.1-2.2 3.2=82, 6096/168=47...(29) HA ASP 65 - QG2 ILE 11 far 0 88 0 - 7.8-9.3 HA THR 8 - QG2 ILE 11 far 0 87 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 163 from cnoeabs.peaks (1.63, 0.85, 17.61 ppm; 2.67 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 11 + QG2 ILE 11 OK 100 100 100 100 2.1-2.1 2.1=100 HB ILE 28 - QG2 ILE 11 far 0 99 0 - 5.2-6.8 HB3 LYS 13 - QG2 ILE 11 far 0 75 0 - 6.5-7.2 Violated in 0 structures by 0.00 A. Peak 164 from cnoeabs.peaks (0.85, 0.85, 17.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 11 + QG2 ILE 11 OK 100 100 - 100 Peak 165 from cnoeabs.peaks (1.05, 0.85, 17.61 ppm; 2.72 A): 2 out of 3 assignments used, quality = 1.00: * HG12 ILE 11 + QG2 ILE 11 OK 100 100 100 100 2.3-2.6 172=68, 2.1/167=63...(27) QG2 THR 33 + QG2 ILE 11 OK 51 75 85 79 3.2-4.9 9106/166=22...(14) QG2 THR 8 - QG2 ILE 11 far 0 65 0 - 6.8-8.0 Violated in 0 structures by 0.00 A. Peak 166 from cnoeabs.peaks (1.42, 0.85, 17.61 ppm; 3.11 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 11 + QG2 ILE 11 OK 100 100 100 100 3.2-3.2 3.2=93, 2.1/167=77...(30) HB2 LEU 36 - QG2 ILE 11 far 0 65 0 - 7.1-8.3 HG LEU 70 - QG2 ILE 11 far 0 100 0 - 9.4-9.9 Violated in 20 structures by 0.09 A. Peak 167 from cnoeabs.peaks (0.77, 0.85, 17.61 ppm; 2.50 A): 1 out of 8 assignments used, quality = 0.99: * QD1 ILE 11 + QG2 ILE 11 OK 99 100 100 99 1.8-2.1 2.9=62, 187/2.1=46...(29) QG2 ILE 28 - QG2 ILE 11 far 0 96 0 - 4.4-6.3 QG2 VAL 69 - QG2 ILE 11 far 0 98 0 - 6.1-6.6 QD2 LEU 36 - QG2 ILE 11 far 0 87 0 - 6.2-7.2 QG2 ILE 23 - QG2 ILE 11 far 0 63 0 - 7.5-8.7 QD2 LEU 109 - QG2 ILE 11 far 0 98 0 - 7.8-17.7 QD1 ILE 23 - QG2 ILE 11 far 0 98 0 - 8.0-9.0 QG1 VAL 29 - QG2 ILE 11 far 0 97 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 168 from cnoeabs.peaks (9.16, 0.85, 17.61 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 12 + QG2 ILE 11 OK 100 100 100 100 1.9-2.8 6098=65, 160/2.1=60...(13) H GLN 27 - QG2 ILE 11 far 0 95 0 - 6.1-6.9 Violated in 0 structures by 0.00 A. Peak 169 from cnoeabs.peaks (8.97, 1.05, 27.04 ppm; 3.65 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 11 + HG12 ILE 11 OK 100 100 100 100 2.4-3.1 6090=100, 6088/2.9=62...(21) H ASP 26 + HG12 ILE 11 OK 71 73 100 96 3.8-4.7 8984/2.9=33, 177/1.8=31...(18) H GLY 30 - HG12 ILE 11 far 0 75 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 170 from cnoeabs.peaks (4.57, 1.05, 27.04 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 11 + HG12 ILE 11 OK 100 100 100 100 3.0-3.4 3.8=97, 178/1.8=76...(25) HA THR 8 - HG12 ILE 11 far 0 87 0 - 8.2-8.6 HA ASP 65 - HG12 ILE 11 far 0 88 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 171 from cnoeabs.peaks (1.63, 1.05, 27.04 ppm; 3.23 A): 2 out of 3 assignments used, quality = 1.00: * HB ILE 11 + HG12 ILE 11 OK 100 100 100 100 3.0-3.0 2.9=100 HB ILE 28 + HG12 ILE 11 OK 68 99 70 99 4.1-5.4 3.2/8763=43, 3.0/8766=39...(25) HB3 LYS 13 - HG12 ILE 11 far 0 75 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 172 from cnoeabs.peaks (0.85, 1.05, 27.04 ppm; 2.91 A): 1 out of 9 assignments used, quality = 1.00: * QG2 ILE 11 + HG12 ILE 11 OK 100 100 100 100 2.3-2.6 3.2=77, 167/2.1=71...(27) QG1 VAL 103 - HG12 ILE 11 poor 20 92 30 71 4.3-6.3 ~10720=19, ~10311=19...(14) QG2 VAL 25 - HG12 ILE 11 far 0 100 0 - 5.5-6.7 QD1 LEU 12 - HG12 ILE 11 far 0 100 0 - 7.7-8.1 QD1 LEU 51 - HG12 ILE 11 far 0 100 0 - 8.0-10.8 QG2 VAL 102 - HG12 ILE 11 far 0 98 0 - 8.2-9.0 QD1 LEU 109 - HG12 ILE 11 far 0 99 0 - 8.8-21.1 QG2 VAL 6 - HG12 ILE 11 far 0 98 0 - 9.4-12.4 QG1 VAL 6 - HG12 ILE 11 far 0 99 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 173 from cnoeabs.peaks (1.05, 1.05, 27.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 11 + HG12 ILE 11 OK 100 100 - 100 Peak 174 from cnoeabs.peaks (1.42, 1.05, 27.04 ppm; 2.45 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 11 + HG12 ILE 11 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 36 - HG12 ILE 11 far 0 65 0 - 6.2-8.1 Violated in 0 structures by 0.00 A. Peak 175 from cnoeabs.peaks (0.77, 1.05, 27.04 ppm; 2.94 A): 2 out of 6 assignments used, quality = 1.00: * QD1 ILE 11 + HG12 ILE 11 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 28 + HG12 ILE 11 OK 50 96 55 95 4.1-5.7 3.2/8763=35, 3.2/8766=31...(24) QD2 LEU 36 - HG12 ILE 11 far 0 87 0 - 5.6-6.6 QG2 VAL 69 - HG12 ILE 11 far 0 98 0 - 7.0-7.6 QG1 VAL 29 - HG12 ILE 11 far 0 97 0 - 8.6-9.7 QD2 LEU 109 - HG12 ILE 11 far 0 98 0 - 9.6-21.5 Violated in 0 structures by 0.00 A. Peak 176 from cnoeabs.peaks (9.16, 1.05, 27.04 ppm; 4.16 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 12 + HG12 ILE 11 OK 100 100 100 100 4.7-4.9 6099=100, 6101/2.1=79...(11) H GLN 27 + HG12 ILE 11 OK 64 95 70 96 4.9-5.9 4.5/8741=38, 192/2.1=35...(14) Violated in 20 structures by 0.32 A. Peak 177 from cnoeabs.peaks (8.97, 1.42, 27.04 ppm; 3.63 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 11 + HG13 ILE 11 OK 100 100 100 100 2.1-2.7 6090/1.8=74, 6088/2.9=61...(22) H ASP 26 + HG13 ILE 11 OK 71 73 100 97 2.2-3.3 8984/2.9=32, 169/1.8=30...(20) Violated in 0 structures by 0.00 A. Peak 178 from cnoeabs.peaks (4.57, 1.42, 27.04 ppm; 3.74 A): 1 out of 5 assignments used, quality = 1.00: * HA ILE 11 + HG13 ILE 11 OK 100 100 100 100 3.6-3.8 3.8=92, 170/1.8=72...(22) HA ASP 18 - HG LEU 17 far 0 43 0 - 6.6-6.9 HA THR 8 - HG13 ILE 11 far 0 87 0 - 9.0-9.9 HA ASP 65 - HG13 ILE 11 far 0 88 0 - 9.4-10.7 HB THR 37 - HG13 ILE 11 far 0 90 0 - 9.5-10.8 Violated in 2 structures by 0.01 A. Peak 179 from cnoeabs.peaks (1.63, 1.42, 27.04 ppm; 3.02 A): 1 out of 6 assignments used, quality = 1.00: * HB ILE 11 + HG13 ILE 11 OK 100 100 100 100 2.3-2.5 2.9=100 HB ILE 28 - HG13 ILE 11 far 0 99 0 - 5.2-6.5 HB3 LYS 13 - HG13 ILE 11 far 0 75 0 - 7.3-8.5 HB2 ARG 44 - HG LEU 17 far 0 47 0 - 8.3-12.5 HB3 LYS 13 - HG LEU 17 far 0 30 0 - 9.5-10.7 HB2 LEU 55 - HG13 ILE 11 far 0 82 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 180 from cnoeabs.peaks (0.85, 1.42, 27.04 ppm; 2.88 A): 4 out of 14 assignments used, quality = 1.00: * QG2 ILE 11 + HG13 ILE 11 OK 100 100 100 100 3.2-3.2 166=80, 167/2.1=69...(28) QD2 LEU 17 + HG LEU 17 OK 47 47 100 100 2.1-2.1 2.1=100 QD1 LEU 17 + HG LEU 17 OK 44 44 100 100 2.1-2.1 2.1=100 QG1 VAL 103 + HG13 ILE 11 OK 21 92 30 75 3.7-5.8 2.1/10720=29, ~10311=19...(14) HG LEU 15 - HG LEU 17 poor 16 47 35 - 3.6-6.3 QG2 VAL 25 - HG13 ILE 11 far 0 100 0 - 4.7-6.3 QD1 LEU 109 - HG LEU 17 far 0 47 0 - 6.7-17.3 QD1 LEU 12 - HG13 ILE 11 far 0 100 0 - 6.9-7.5 QD1 LEU 51 - HG13 ILE 11 far 0 100 0 - 7.1-10.3 QG2 VAL 102 - HG13 ILE 11 far 0 98 0 - 8.3-9.0 QD1 LEU 109 - HG13 ILE 11 far 0 99 0 - 8.7-20.1 QD1 LEU 12 - HG LEU 17 far 0 48 0 - 9.8-11.4 QD1 LEU 51 - HG LEU 17 far 0 48 0 - 9.8-13.9 QG2 VAL 6 - HG13 ILE 11 far 0 98 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 181 from cnoeabs.peaks (1.05, 1.42, 27.04 ppm; 2.40 A): 2 out of 3 assignments used, quality = 1.00: * HG12 ILE 11 + HG13 ILE 11 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 33 + HG13 ILE 11 OK 36 75 65 74 3.3-4.2 9106=21, 189/2.1=19...(16) QG2 THR 8 - HG13 ILE 11 far 0 65 0 - 6.7-7.4 Violated in 0 structures by 0.00 A. Peak 182 from cnoeabs.peaks (1.42, 1.42, 27.04 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 11 + HG13 ILE 11 OK 100 100 - 100 HG LEU 17 + HG LEU 17 OK 23 23 - 100 Peak 183 from cnoeabs.peaks (0.77, 1.42, 27.04 ppm; 2.74 A): 1 out of 11 assignments used, quality = 1.00: * QD1 ILE 11 + HG13 ILE 11 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 36 - HG13 ILE 11 far 0 87 0 - 4.6-6.4 QG2 ILE 28 - HG13 ILE 11 far 0 96 0 - 5.0-6.4 QG2 VAL 69 - HG13 ILE 11 far 0 98 0 - 6.7-7.5 QG2 ILE 90 - HG LEU 17 far 0 44 0 - 6.8-13.5 QG2 ILE 23 - HG LEU 17 far 0 25 0 - 7.0-7.8 QD2 LEU 109 - HG LEU 17 far 0 46 0 - 7.2-18.0 QG1 VAL 29 - HG13 ILE 11 far 0 97 0 - 8.8-9.8 QD1 ILE 23 - HG LEU 17 far 0 46 0 - 9.0-10.5 QD1 ILE 23 - HG13 ILE 11 far 0 98 0 - 9.6-10.5 QD2 LEU 109 - HG13 ILE 11 far 0 98 0 - 9.7-20.4 Violated in 0 structures by 0.00 A. Peak 184 from cnoeabs.peaks (9.16, 1.42, 27.04 ppm; 3.99 A): 3 out of 3 assignments used, quality = 1.00: * H LEU 12 + HG13 ILE 11 OK 100 100 100 100 4.4-4.7 6099/1.8=76, 6101/2.1=75...(11) H GLN 27 + HG13 ILE 11 OK 91 95 100 96 3.7-4.6 8227/9106=37...(13) H TRP 16 + HG LEU 17 OK 32 45 95 76 4.6-5.6 8845/2.1=26, 4.6/6186=21...(11) Violated in 0 structures by 0.00 A. Peak 185 from cnoeabs.peaks (8.97, 0.77, 13.56 ppm; 3.80 A): 2 out of 6 assignments used, quality = 1.00: * H ILE 11 + QD1 ILE 11 OK 100 100 100 100 3.7-4.1 6090/2.1=74, 6088/187=67...(22) H ASP 26 + QD1 ILE 11 OK 72 73 100 99 3.7-4.7 8984/187=36, 177/2.1=31...(24) H ASN 71 - QD1 ILE 23 far 0 73 0 - 7.1-7.7 H ASP 26 - QD1 ILE 23 far 0 66 0 - 7.4-8.3 H GLY 30 - QD1 ILE 11 far 0 75 0 - 8.4-9.8 H ILE 11 - QD1 ILE 23 far 0 95 0 - 8.8-9.6 Violated in 1 structures by 0.00 A. Peak 186 from cnoeabs.peaks (4.57, 0.77, 13.56 ppm; 3.62 A): 1 out of 7 assignments used, quality = 1.00: * HA ILE 11 + QD1 ILE 11 OK 100 100 100 100 3.8-4.1 151=98, 162/167=75...(28) HB THR 37 - QD1 ILE 23 far 0 82 0 - 6.9-8.0 HA ASN 71 - QD1 ILE 23 far 0 77 0 - 7.4-8.2 HA THR 8 - QD1 ILE 11 far 0 87 0 - 7.8-8.3 HA ILE 11 - QD1 ILE 23 far 0 95 0 - 8.4-9.4 HA ASP 65 - QD1 ILE 11 far 0 88 0 - 8.7-10.3 HB THR 37 - QD1 ILE 11 far 0 90 0 - 9.5-11.0 Violated in 20 structures by 0.41 A. Peak 187 from cnoeabs.peaks (1.63, 0.77, 13.56 ppm; 2.84 A): 1 out of 11 assignments used, quality = 1.00: * HB ILE 11 + QD1 ILE 11 OK 100 100 100 100 2.3-2.6 159=80, 2.1/167=67...(30) HB ILE 28 - QD1 ILE 11 far 0 99 0 - 4.5-5.3 HB2 GLN 50 - QD1 ILE 23 far 0 95 0 - 5.8-7.4 HB2 LEU 70 - QD1 ILE 23 far 0 77 0 - 5.9-6.5 HB3 LYS 13 - QD1 ILE 11 far 0 75 0 - 6.0-7.3 HB3 LYS 13 - QD1 ILE 23 far 0 68 0 - 6.4-8.1 HB ILE 11 - QD1 ILE 23 far 0 95 0 - 8.5-9.5 HB2 LEU 55 - QD1 ILE 23 far 0 74 0 - 8.6-10.1 HB2 ARG 44 - QD1 ILE 23 far 0 93 0 - 8.6-11.1 HB3 PRO 43 - QD1 ILE 23 far 0 93 0 - 9.1-10.6 HD3 LYS 31 - QD1 ILE 11 far 0 100 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 188 from cnoeabs.peaks (0.85, 0.77, 13.56 ppm; 2.40 A): 4 out of 18 assignments used, quality = 1.00: * QG2 ILE 11 + QD1 ILE 11 OK 100 100 100 100 1.8-2.1 167=89, 2.1/187=42...(29) QD1 LEU 12 + QD1 ILE 23 OK 80 95 100 85 1.9-2.6 9402=17, 2.1/8546=17...(33) QG1 VAL 103 + QD1 ILE 11 OK 53 92 100 58 1.9-3.7 2.1/10311=19, ~10720=11...(16) QD1 LEU 51 + QD1 ILE 23 OK 44 95 60 78 1.8-4.3 2.1/8144=21...(27) QG2 VAL 25 - QD1 ILE 23 far 0 95 0 - 4.0-5.8 QG2 VAL 25 - QD1 ILE 11 far 0 100 0 - 5.5-6.7 QG2 VAL 102 - QD1 ILE 23 far 0 92 0 - 5.6-6.4 QD1 LEU 109 - QD1 ILE 11 far 0 99 0 - 5.7-16.2 QD1 LEU 12 - QD1 ILE 11 far 0 100 0 - 6.9-7.3 QG1 VAL 103 - QD1 ILE 23 far 0 84 0 - 7.0-9.2 QG2 VAL 102 - QD1 ILE 11 far 0 98 0 - 7.0-7.7 QD1 LEU 17 - QD1 ILE 23 far 0 89 0 - 7.3-8.9 QD1 LEU 51 - QD1 ILE 11 far 0 100 0 - 7.5-9.8 QG2 ILE 11 - QD1 ILE 23 far 0 95 0 - 8.0-9.0 QG2 VAL 6 - QD1 ILE 11 far 0 98 0 - 8.7-11.6 QD2 LEU 17 - QD1 ILE 23 far 0 94 0 - 9.0-10.5 HG LEU 15 - QD1 ILE 23 far 0 93 0 - 9.3-10.3 QG1 VAL 6 - QD1 ILE 11 far 0 99 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 189 from cnoeabs.peaks (1.05, 0.77, 13.56 ppm; 2.58 A): 2 out of 4 assignments used, quality = 1.00: * HG12 ILE 11 + QD1 ILE 11 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 33 + QD1 ILE 11 OK 65 75 100 86 1.7-2.4 8214=34, 9106/2.1=24...(18) HB3 GLN 50 - QD1 ILE 23 far 0 87 0 - 4.5-5.9 QG2 THR 8 - QD1 ILE 11 far 0 65 0 - 6.2-6.8 Violated in 0 structures by 0.00 A. Peak 190 from cnoeabs.peaks (1.42, 0.77, 13.56 ppm; 2.51 A): 2 out of 10 assignments used, quality = 1.00: * HG13 ILE 11 + QD1 ILE 11 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 47 + QD1 ILE 23 OK 85 95 100 90 1.9-2.7 8303=45, 8305/2.1=34...(17) HB ILE 77 - QD1 ILE 23 far 0 53 0 - 4.5-5.2 HB2 LEU 36 - QD1 ILE 11 far 0 65 0 - 5.3-7.8 HG LEU 70 - QD1 ILE 23 far 0 95 0 - 6.0-7.1 HB3 LYS 52 - QD1 ILE 23 far 0 74 0 - 6.0-7.9 HB2 LEU 36 - QD1 ILE 23 far 0 58 0 - 8.9-11.0 HG LEU 17 - QD1 ILE 23 far 0 53 0 - 9.0-10.5 HG13 ILE 11 - QD1 ILE 23 far 0 95 0 - 9.6-10.5 HG2 LYS 31 - QD1 ILE 11 far 0 100 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 191 from cnoeabs.peaks (0.77, 0.77, 13.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 11 + QD1 ILE 11 OK 100 100 - 100 QD1 ILE 23 + QD1 ILE 23 OK 92 92 - 100 Peak 192 from cnoeabs.peaks (9.16, 0.77, 13.56 ppm; 4.14 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 12 + QD1 ILE 11 OK 100 100 100 100 4.3-4.5 6101=100, 168/167=84...(12) H GLN 27 + QD1 ILE 11 OK 93 95 100 98 3.8-5.4 4.5/8743=42, 9000=36...(16) H LEU 12 - QD1 ILE 23 far 0 95 0 - 7.1-8.1 H TRP 16 - QD1 ILE 23 far 0 90 0 - 9.8-10.3 Violated in 3 structures by 0.00 A. Peak 193 from cnoeabs.peaks (9.16, 4.68, 54.08 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 12 + HA LEU 12 OK 100 100 100 100 2.9-2.9 3.0=100 H GLN 27 - HA LEU 12 far 0 95 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 194 from cnoeabs.peaks (4.68, 4.68, 54.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 12 + HA LEU 12 OK 100 100 - 100 Peak 195 from cnoeabs.peaks (1.18, 4.68, 54.08 ppm; 3.78 A): 3 out of 4 assignments used, quality = 1.00: * HB2 LEU 12 + HA LEU 12 OK 100 100 100 100 2.3-2.4 3.0=100 HG2 LYS 13 + HA LEU 12 OK 52 73 90 78 3.6-5.4 4.9/6111=38, 1.8/8789=23...(8) HG3 LYS 13 + HA LEU 12 OK 40 73 75 73 4.1-6.3 4.9/6111=38, 1.8/8789=27...(7) QD1 LEU 36 - HA LEU 12 far 0 75 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 196 from cnoeabs.peaks (1.86, 4.68, 54.08 ppm; 4.30 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 12 + HA LEU 12 OK 100 100 100 100 3.0-3.0 3.0=100 HB VAL 103 + HA LEU 12 OK 40 100 60 67 4.6-6.8 6113/6111=26...(9) HB VAL 76 - HA LEU 12 far 0 95 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 197 from cnoeabs.peaks (1.53, 4.68, 54.08 ppm; 4.35 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 12 + HA LEU 12 OK 100 100 100 100 2.9-3.2 3.7=100 QB ALA 73 + HA LEU 12 OK 90 100 100 90 5.0-5.4 237/3.8=37, 229/3.8=35...(10) HG LEU 36 - HA LEU 12 far 0 61 0 - 8.0-9.1 Violated in 0 structures by 0.00 A. Peak 198 from cnoeabs.peaks (0.85, 4.68, 54.08 ppm; 3.00 A): 2 out of 6 assignments used, quality = 0.99: * QD1 LEU 12 + HA LEU 12 OK 93 100 100 93 2.5-2.9 226=52, 227/3.0=28...(13) QG2 VAL 25 + HA LEU 12 OK 86 100 95 91 1.9-4.7 226=48, 3.2/10292=34...(11) QG2 ILE 11 - HA LEU 12 far 15 100 15 - 4.5-5.1 QG1 VAL 103 - HA LEU 12 far 13 85 15 - 3.4-6.3 QD1 LEU 51 - HA LEU 12 far 5 99 5 - 4.3-6.0 QG2 VAL 102 - HA LEU 12 far 0 100 0 - 5.5-6.2 Violated in 0 structures by 0.00 A. Peak 199 from cnoeabs.peaks (0.63, 4.68, 54.08 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 12 + HA LEU 12 OK 100 100 100 100 3.9-4.1 3.8=100 Violated in 0 structures by 0.00 A. Peak 200 from cnoeabs.peaks (8.85, 4.68, 54.08 ppm; 3.21 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 13 + HA LEU 12 OK 100 100 100 100 2.1-2.2 6111=100, 6114/3.7=35...(15) H SER 105 - HA LEU 12 far 0 99 0 - 8.7-9.6 H GLU 101 - HA LEU 12 far 0 100 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 201 from cnoeabs.peaks (9.16, 1.18, 43.12 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 12 + HB2 LEU 12 OK 100 100 100 100 3.3-3.5 3.9=95, 6104/1.8=61...(16) H GLN 27 - HB2 LEU 12 far 0 95 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 202 from cnoeabs.peaks (4.68, 1.18, 43.12 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 12 + HB2 LEU 12 OK 100 100 100 100 2.3-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 203 from cnoeabs.peaks (1.18, 1.18, 43.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 12 + HB2 LEU 12 OK 100 100 - 100 Peak 204 from cnoeabs.peaks (1.86, 1.18, 43.12 ppm; 3.25 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 12 + HB2 LEU 12 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 103 - HB2 LEU 12 far 0 100 0 - 6.2-8.3 HB VAL 76 - HB2 LEU 12 far 0 95 0 - 6.8-8.2 Violated in 0 structures by 0.00 A. Peak 205 from cnoeabs.peaks (1.53, 1.18, 43.12 ppm; 4.02 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 12 + HB2 LEU 12 OK 100 100 100 100 2.9-3.0 3.0=100 QB ALA 73 + HB2 LEU 12 OK 100 100 100 100 3.4-4.1 ~8078=39, 237/3.1=39...(35) HG LEU 36 - HB2 LEU 12 far 0 61 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 206 from cnoeabs.peaks (0.85, 1.18, 43.12 ppm; 3.22 A): 3 out of 6 assignments used, quality = 1.00: * QD1 LEU 12 + HB2 LEU 12 OK 100 100 100 100 2.0-2.2 3.1=100 QG2 VAL 25 + HB2 LEU 12 OK 86 100 95 90 2.3-5.7 227=44, 226/3.0=26...(22) QG2 VAL 102 + HB2 LEU 12 OK 73 100 75 97 4.4-5.2 10212/3.1=50, 10213=45...(22) QD1 LEU 51 - HB2 LEU 12 poor 20 99 20 - 4.4-5.9 QG1 VAL 103 - HB2 LEU 12 far 4 85 5 - 4.7-7.6 QG2 ILE 11 - HB2 LEU 12 far 0 100 0 - 4.8-5.4 Violated in 0 structures by 0.00 A. Peak 207 from cnoeabs.peaks (0.63, 1.18, 43.12 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 12 + HB2 LEU 12 OK 100 100 100 100 2.6-2.9 3.1=100 Violated in 0 structures by 0.00 A. Peak 208 from cnoeabs.peaks (8.85, 1.18, 43.12 ppm; 4.94 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 13 + HB2 LEU 12 OK 100 100 100 100 4.0-4.3 4.5=100 H GLU 101 - HB2 LEU 12 far 0 100 0 - 7.8-9.5 Violated in 0 structures by 0.00 A. Peak 209 from cnoeabs.peaks (9.16, 1.86, 43.12 ppm; 3.95 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 12 + HB3 LEU 12 OK 100 100 100 100 2.5-2.7 3.9=100 H TRP 16 - HB2 LEU 17 far 0 83 0 - 6.9-7.3 H GLN 27 - HB3 LEU 12 far 0 95 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 210 from cnoeabs.peaks (4.68, 1.86, 43.12 ppm; 4.55 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 12 + HB3 LEU 12 OK 100 100 100 100 3.0-3.0 3.0=100 HA TRP 16 + HB2 LEU 17 OK 59 70 100 85 5.6-5.8 10302/3.0=75, ~8845=17...(6) HA ASN 108 - HB2 LEU 17 far 0 88 0 - 6.8-21.7 HA ILE 90 - HB2 LEU 17 far 0 88 0 - 8.3-14.8 Violated in 0 structures by 0.00 A. Peak 211 from cnoeabs.peaks (1.18, 1.86, 43.12 ppm; 3.32 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 12 + HB3 LEU 12 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 13 - HB3 LEU 12 far 0 73 0 - 5.7-6.8 HG3 LYS 13 - HB3 LEU 12 far 0 73 0 - 6.1-7.9 HD2 LYS 84 - HB2 LEU 17 far 0 77 0 - 7.7-12.3 HG2 LYS 84 - HB2 LEU 17 far 0 70 0 - 8.7-13.7 Violated in 0 structures by 0.00 A. Peak 212 from cnoeabs.peaks (1.86, 1.86, 43.12 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 12 + HB3 LEU 12 OK 100 100 - 100 HB2 LEU 17 + HB2 LEU 17 OK 88 88 - 100 Peak 213 from cnoeabs.peaks (1.53, 1.86, 43.12 ppm; 4.14 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 12 + HB3 LEU 12 OK 100 100 100 100 2.6-2.8 3.0=100 QB ALA 73 + HB3 LEU 12 OK 100 100 100 100 4.2-4.8 ~8078=41, 237/3.1=40...(31) HB3 LEU 109 - HB2 LEU 17 far 0 67 0 - 7.2-23.4 HG LEU 109 - HB2 LEU 17 far 0 87 0 - 7.4-24.7 Violated in 0 structures by 0.00 A. Peak 214 from cnoeabs.peaks (0.85, 1.86, 43.12 ppm; 3.00 A): 6 out of 10 assignments used, quality = 1.00: * QD1 LEU 12 + HB3 LEU 12 OK 98 100 100 98 3.0-3.1 3.1=90, 227/1.8=40...(20) QG2 VAL 102 + HB3 LEU 12 OK 95 100 100 95 3.1-3.8 10212/3.1=43...(23) QD2 LEU 17 + HB2 LEU 17 OK 86 88 100 98 2.1-2.4 3.1=88, 483/3.0=43...(12) QD1 LEU 17 + HB2 LEU 17 OK 83 86 100 97 2.2-2.7 3.1=88, 475/3.0=33...(10) QG2 ILE 11 + HB3 LEU 12 OK 68 100 80 85 3.9-4.9 8055=34, 168/3.9=32...(10) QG2 VAL 25 + HB3 LEU 12 OK 58 100 70 83 3.7-6.9 227/1.8=32, 228=26...(17) QG1 VAL 103 - HB3 LEU 12 far 13 85 15 - 4.0-6.8 QD1 LEU 51 - HB3 LEU 12 far 0 99 0 - 5.8-7.1 HG LEU 15 - HB2 LEU 17 far 0 88 0 - 6.5-8.8 QD1 LEU 109 - HB2 LEU 17 far 0 88 0 - 7.9-19.1 Violated in 0 structures by 0.00 A. Peak 215 from cnoeabs.peaks (0.63, 1.86, 43.12 ppm; 3.59 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 12 + HB3 LEU 12 OK 100 100 100 100 1.9-2.1 3.1=100 QD1 ILE 90 - HB2 LEU 17 far 0 57 0 - 5.9-13.6 QD1 LEU 83 - HB2 LEU 17 far 0 68 0 - 8.4-10.2 Violated in 0 structures by 0.00 A. Peak 216 from cnoeabs.peaks (8.85, 1.86, 43.12 ppm; 4.83 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 13 + HB3 LEU 12 OK 100 100 100 100 4.3-4.5 4.5=100 H GLU 101 - HB3 LEU 12 far 5 100 5 - 6.3-7.9 H SER 105 - HB3 LEU 12 far 0 99 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 217 from cnoeabs.peaks (9.16, 1.53, 26.71 ppm; 5.47 A): 2 out of 5 assignments used, quality = 1.00: * H LEU 12 + HG LEU 12 OK 100 100 100 100 4.1-4.4 5.3=100 H GLN 27 + HG LEU 36 OK 42 42 100 100 4.9-5.5 9142/2.1=95, 8997/3.0=81...(12) H TRP 16 - HG LEU 109 far 5 96 5 - 6.8-20.5 H TRP 16 - HG LEU 12 far 0 97 0 - 9.6-10.7 H LEU 12 - HG LEU 36 far 0 48 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 218 from cnoeabs.peaks (4.68, 1.53, 26.71 ppm; 3.93 A): 3 out of 8 assignments used, quality = 1.00: * HA LEU 12 + HG LEU 12 OK 100 100 100 100 2.9-3.2 3.7=100 HA ASN 108 + HG LEU 109 OK 42 99 45 93 5.0-7.4 10736/2.1=71...(4) HA LEU 36 + HG LEU 36 OK 31 31 100 100 2.9-3.2 3.7=100 HA SER 105 - HG LEU 109 far 0 95 0 - 5.7-15.6 HA LEU 12 - HG LEU 36 far 0 48 0 - 8.0-9.1 HA TRP 16 - HG LEU 109 far 0 84 0 - 8.3-23.1 HA LEU 36 - HG LEU 109 far 0 76 0 - 9.6-26.5 HA SER 105 - HG LEU 12 far 0 96 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 219 from cnoeabs.peaks (1.18, 1.53, 26.71 ppm; 3.81 A): 3 out of 10 assignments used, quality = 1.00: * HB2 LEU 12 + HG LEU 12 OK 100 100 100 100 2.9-3.0 3.0=100 HG2 LYS 13 + HG LEU 12 OK 32 73 65 67 5.1-6.2 4.9/6114=35, ~10662=20...(8) QD1 LEU 36 + HG LEU 36 OK 30 30 100 100 2.1-2.1 2.1=100 HG3 LYS 13 - HG LEU 12 far 0 73 0 - 5.6-6.8 HG2 LYS 13 - HG LEU 109 far 0 72 0 - 7.5-20.6 HG3 LYS 13 - HG LEU 109 far 0 72 0 - 8.0-20.3 HG3 LYS 13 - HG LEU 36 far 0 29 0 - 8.5-12.4 HG2 LYS 13 - HG LEU 36 far 0 29 0 - 8.7-11.2 HB2 LEU 12 - HG LEU 36 far 0 48 0 - 9.2-10.4 QD1 LEU 36 - HG LEU 109 far 0 74 0 - 9.9-24.1 Violated in 0 structures by 0.00 A. Peak 220 from cnoeabs.peaks (1.86, 1.53, 26.71 ppm; 3.92 A): 2 out of 10 assignments used, quality = 1.00: * HB3 LEU 12 + HG LEU 12 OK 100 100 100 100 2.6-2.8 3.0=100 HB VAL 76 + HG LEU 12 OK 52 95 55 99 5.1-6.1 9952/2.1=69, ~8072=52...(14) HB VAL 103 - HG LEU 12 poor 14 100 25 58 5.1-7.5 6113/6114=20...(9) HB3 GLU 110 - HG LEU 109 far 7 68 10 - 5.2-7.5 HG3 PRO 35 - HG LEU 109 far 6 60 10 - 4.9-21.7 HB2 GLU 110 - HG LEU 109 far 0 79 0 - 5.9-8.6 HB2 LEU 17 - HG LEU 109 far 0 99 0 - 7.4-24.7 HB VAL 103 - HG LEU 109 far 0 99 0 - 9.3-20.1 HG3 PRO 35 - HG LEU 36 far 0 23 0 - 9.3-9.6 HG3 GLU 56 - HG LEU 36 far 0 28 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 221 from cnoeabs.peaks (1.53, 1.53, 26.71 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 12 + HG LEU 12 OK 100 100 - 100 HG LEU 109 + HG LEU 109 OK 99 99 - 100 HG LEU 36 + HG LEU 36 OK 23 23 - 100 Peak 222 from cnoeabs.peaks (0.85, 1.53, 26.71 ppm; 2.65 A): 4 out of 21 assignments used, quality = 1.00: * QD1 LEU 12 + HG LEU 12 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 109 + HG LEU 109 OK 99 99 100 100 2.1-2.1 2.1=100 QG2 VAL 102 + HG LEU 12 OK 73 100 80 92 3.6-4.5 10212/2.1=45, ~8073=19...(22) QG2 VAL 25 + HG LEU 12 OK 23 100 40 58 3.6-6.7 227/3.0=17, 226/3.7=14...(11) QD2 LEU 17 - HG LEU 109 far 5 99 5 - 4.1-19.0 QG2 VAL 25 - HG LEU 36 far 2 48 5 - 2.3-5.8 QG1 VAL 103 - HG LEU 12 far 0 85 0 - 4.3-6.7 QD1 LEU 51 - HG LEU 12 far 0 99 0 - 4.7-6.0 HG LEU 15 - HG LEU 109 far 0 99 0 - 4.7-19.1 QD1 LEU 51 - HG LEU 36 far 0 45 0 - 5.0-9.2 QG2 ILE 11 - HG LEU 12 far 0 100 0 - 5.5-6.5 QG1 VAL 103 - HG LEU 109 far 0 84 0 - 6.1-18.4 QD1 LEU 17 - HG LEU 109 far 0 98 0 - 6.6-20.5 QG2 ILE 11 - HG LEU 109 far 0 99 0 - 7.5-20.8 QD1 LEU 12 - HG LEU 36 far 0 48 0 - 7.8-9.2 QG1 VAL 103 - HG LEU 36 far 0 35 0 - 8.4-11.5 QG2 ILE 11 - HG LEU 36 far 0 47 0 - 8.9-10.0 QD1 LEU 109 - HG LEU 36 far 0 47 0 - 9.4-22.5 HG LEU 15 - HG LEU 12 far 0 100 0 - 9.5-11.3 QG2 VAL 6 - HG LEU 36 far 0 46 0 - 9.7-13.3 QG1 VAL 6 - HG LEU 36 far 0 48 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 223 from cnoeabs.peaks (0.63, 1.53, 26.71 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 12 + HG LEU 12 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 224 from cnoeabs.peaks (8.85, 1.53, 26.71 ppm; 4.01 A): 1 out of 6 assignments used, quality = 1.00: * H LYS 13 + HG LEU 12 OK 100 100 100 100 2.9-3.3 6114=100, 6111/3.7=63...(14) H SER 105 - HG LEU 12 far 0 99 0 - 7.8-8.7 H SER 105 - HG LEU 109 far 0 98 0 - 8.1-17.6 H GLU 101 - HG LEU 12 far 0 100 0 - 8.5-9.4 H LYS 13 - HG LEU 36 far 0 48 0 - 8.5-9.8 H LYS 13 - HG LEU 109 far 0 100 0 - 9.9-23.2 Violated in 0 structures by 0.00 A. Peak 225 from cnoeabs.peaks (9.16, 0.85, 23.88 ppm; 3.69 A): 2 out of 7 assignments used, quality = 1.00: * H LEU 12 + QD1 LEU 12 OK 99 100 100 99 4.6-4.7 6107/2.1=61, 201/3.1=52...(9) H LEU 12 + QG2 VAL 25 OK 87 99 95 93 4.1-6.5 3.0/226=34, 6106=26...(14) H GLN 27 - QG2 VAL 25 far 14 92 15 - 4.7-6.8 H LEU 12 - QD1 LEU 51 far 0 94 0 - 6.6-8.2 H GLN 27 - QD1 LEU 51 far 0 86 0 - 7.4-10.7 H GLN 27 - QD1 LEU 12 far 0 95 0 - 8.6-9.0 H TRP 16 - QD1 LEU 12 far 0 97 0 - 9.2-10.2 Violated in 20 structures by 0.39 A. Peak 226 from cnoeabs.peaks (4.68, 0.85, 23.88 ppm; 2.92 A): 2 out of 8 assignments used, quality = 0.99: * HA LEU 12 + QD1 LEU 12 OK 92 100 100 92 2.5-2.9 198=48, 3.0/227=26...(13) HA LEU 12 + QG2 VAL 25 OK 83 99 95 89 1.9-4.7 198=44, 10292/3.2=32...(11) HA LEU 12 - QD1 LEU 51 far 5 94 5 - 4.3-6.0 HA LEU 36 - QG2 VAL 25 far 4 74 5 - 4.2-7.6 HA LEU 36 - QD1 LEU 51 far 0 67 0 - 7.2-10.9 HA TRP 16 - QD1 LEU 12 far 0 85 0 - 9.4-10.3 HA LEU 36 - QD1 LEU 12 far 0 77 0 - 9.4-10.4 HA SER 105 - QD1 LEU 12 far 0 96 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 227 from cnoeabs.peaks (1.18, 0.85, 23.88 ppm; 2.84 A): 2 out of 15 assignments used, quality = 0.98: * HB2 LEU 12 + QD1 LEU 12 OK 93 100 100 93 2.0-2.2 3.1=77, 3.0/226=23...(20) HB2 LEU 12 + QG2 VAL 25 OK 73 99 95 78 2.3-5.7 206=23, 3.0/226=21...(19) QD1 LEU 36 - QG2 VAL 25 far 4 72 5 - 3.6-6.2 HB2 LEU 12 - QD1 LEU 51 far 0 94 0 - 4.4-5.9 HG3 LYS 13 - QG2 VAL 25 far 0 70 0 - 5.0-7.9 HG2 LYS 13 - QG2 VAL 25 far 0 70 0 - 5.0-6.8 HG2 LYS 13 - QD1 LEU 12 far 0 73 0 - 5.2-6.8 HG3 LYS 13 - QD1 LEU 12 far 0 73 0 - 5.2-7.0 HD3 LYS 52 - QD1 LEU 51 far 0 78 0 - 5.6-7.6 QD1 LEU 36 - QD1 LEU 51 far 0 66 0 - 5.6-9.1 HG3 LYS 13 - QD1 LEU 51 far 0 64 0 - 6.5-8.8 HG2 LYS 13 - QD1 LEU 51 far 0 64 0 - 6.8-8.9 HD3 LYS 52 - QG2 VAL 25 far 0 85 0 - 7.0-9.2 HD3 LYS 52 - QD1 LEU 12 far 0 88 0 - 7.5-9.2 QD1 LEU 36 - QD1 LEU 12 far 0 75 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 228 from cnoeabs.peaks (1.86, 0.85, 23.88 ppm; 3.29 A): 3 out of 16 assignments used, quality = 1.00: * HB3 LEU 12 + QD1 LEU 12 OK 100 100 100 100 3.0-3.1 3.1=100 HB3 LEU 12 + QG2 VAL 25 OK 68 99 80 86 3.7-6.9 1.8/227=36, 3.0/226=27...(19) HB VAL 76 + QD1 LEU 12 OK 32 95 35 95 4.3-6.0 9952/2.1=50, ~8072=36...(14) HB3 LEU 12 - QD1 LEU 51 far 0 94 0 - 5.8-7.1 HB VAL 103 - QD1 LEU 12 far 0 100 0 - 5.9-8.0 HG3 GLU 56 - QD1 LEU 51 far 0 62 0 - 5.9-10.3 HB VAL 103 - QG2 VAL 25 far 0 98 0 - 6.0-8.7 HB VAL 76 - QD1 LEU 51 far 0 86 0 - 7.0-10.3 HB3 GLU 56 - QD1 LEU 51 far 0 67 0 - 7.5-10.7 HB VAL 76 - QG2 VAL 25 far 0 92 0 - 7.6-10.9 HG3 GLU 56 - QG2 VAL 25 far 0 68 0 - 8.0-9.3 HB VAL 103 - QD1 LEU 51 far 0 93 0 - 8.0-11.3 HG3 PRO 35 - QG2 VAL 25 far 0 59 0 - 8.7-11.3 HB3 GLU 56 - QG2 VAL 25 far 0 74 0 - 9.2-10.5 HG3 GLU 56 - QD1 LEU 12 far 0 71 0 - 9.8-11.6 HB3 ARG 44 - QD1 LEU 51 far 0 80 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 229 from cnoeabs.peaks (1.53, 0.85, 23.88 ppm; 2.50 A): 2 out of 11 assignments used, quality = 1.00: * HG LEU 12 + QD1 LEU 12 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 73 + QD1 LEU 12 OK 93 100 100 93 1.7-1.8 2.1/8069=28, 237/2.1=23...(33) QB ALA 73 - QG2 VAL 25 poor 20 99 20 - 3.9-6.5 QB ALA 73 - QD1 LEU 51 poor 18 94 35 56 2.9-4.8 8495/2.1=22, ~10424=10...(11) HG LEU 12 - QG2 VAL 25 far 15 99 15 - 3.6-6.7 HG LEU 36 - QG2 VAL 25 far 3 59 5 - 2.3-5.8 HG LEU 12 - QD1 LEU 51 far 0 94 0 - 4.7-6.0 HG LEU 36 - QD1 LEU 51 far 0 53 0 - 5.0-9.2 HB3 LYS 58 - QG2 VAL 25 far 0 82 0 - 7.1-9.8 HG LEU 36 - QD1 LEU 12 far 0 61 0 - 7.8-9.2 HB3 LYS 58 - QD1 LEU 51 far 0 75 0 - 7.9-11.9 Violated in 0 structures by 0.00 A. Peak 230 from cnoeabs.peaks (0.85, 0.85, 23.88 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QD1 LEU 12 + QD1 LEU 12 OK 100 100 - 100 QG2 VAL 25 + QG2 VAL 25 OK 99 99 - 100 QD1 LEU 51 + QD1 LEU 51 OK 91 91 - 100 Peak 231 from cnoeabs.peaks (0.63, 0.85, 23.88 ppm; 2.51 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 12 + QD1 LEU 12 OK 100 100 100 100 2.0-2.1 2.1=100 QD2 LEU 12 - QG2 VAL 25 far 0 99 0 - 4.1-6.7 QD2 LEU 12 - QD1 LEU 51 far 0 94 0 - 4.3-5.8 QD1 LEU 83 - QD1 LEU 12 far 0 84 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 232 from cnoeabs.peaks (8.85, 0.85, 23.88 ppm; 3.04 A): 2 out of 9 assignments used, quality = 0.99: * H LYS 13 + QD1 LEU 12 OK 94 100 100 94 2.8-3.9 6114/2.1=46, 6115=45...(16) H LYS 13 + QG2 VAL 25 OK 84 99 95 89 3.5-5.1 6115=41, 10800/3.2=32...(12) H LYS 13 - QD1 LEU 51 far 5 94 5 - 4.5-6.5 H GLU 101 - QD1 LEU 12 far 0 100 0 - 8.0-9.3 H SER 105 - QD1 LEU 12 far 0 99 0 - 8.0-9.1 H TRP 80 - QD1 LEU 12 far 0 79 0 - 8.9-9.9 H GLU 101 - QG2 VAL 25 far 0 99 0 - 8.9-12.4 H SER 105 - QG2 VAL 25 far 0 96 0 - 9.3-10.9 H SER 105 - QD1 LEU 51 far 0 91 0 - 9.7-12.0 Violated in 18 structures by 0.15 A. Peak 233 from cnoeabs.peaks (9.16, 0.63, 25.54 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 12 + QD2 LEU 12 OK 100 100 100 100 4.1-4.3 6107=100, 6105/2.1=74...(10) H TRP 16 - QD2 LEU 12 far 0 97 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 234 from cnoeabs.peaks (4.68, 0.63, 25.54 ppm; 4.63 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 12 + QD2 LEU 12 OK 100 100 100 100 3.9-4.1 3.8=100 HA TRP 16 - QD2 LEU 12 far 0 85 0 - 9.2-9.9 HA SER 105 - QD2 LEU 12 far 0 96 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 235 from cnoeabs.peaks (1.18, 0.63, 25.54 ppm; 3.38 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 12 + QD2 LEU 12 OK 100 100 100 100 2.6-2.9 3.1=100 HG2 LYS 13 - QD2 LEU 12 far 0 73 0 - 6.1-6.8 HG3 LYS 13 - QD2 LEU 12 far 0 73 0 - 6.4-7.5 HD3 LYS 52 - QD2 LEU 12 far 0 88 0 - 8.7-10.8 HB2 LYS 98 - QD2 LEU 12 far 0 70 0 - 8.9-11.1 QD1 LEU 36 - QD2 LEU 12 far 0 75 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 236 from cnoeabs.peaks (1.86, 0.63, 25.54 ppm; 3.19 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 12 + QD2 LEU 12 OK 100 100 100 100 1.9-2.1 3.1=100 HB VAL 76 + QD2 LEU 12 OK 93 95 100 98 2.9-4.0 2.1/8072=66, 9952=55...(15) HB VAL 103 - QD2 LEU 12 far 0 100 0 - 5.6-7.4 HB3 GLN 96 - QD2 LEU 12 far 0 99 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 237 from cnoeabs.peaks (1.53, 0.63, 25.54 ppm; 2.86 A): 2 out of 2 assignments used, quality = 1.00: * HG LEU 12 + QD2 LEU 12 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 73 + QD2 LEU 12 OK 99 100 100 99 2.0-2.5 2.1/8078=53, 8494=37...(37) Violated in 0 structures by 0.00 A. Peak 238 from cnoeabs.peaks (0.85, 0.63, 25.54 ppm; 2.48 A): 2 out of 9 assignments used, quality = 1.00: * QD1 LEU 12 + QD2 LEU 12 OK 100 100 100 100 2.0-2.1 2.1=100 QG2 VAL 102 + QD2 LEU 12 OK 96 100 100 96 1.8-2.4 10212=51, 2.1/8073=29...(31) QG2 VAL 25 - QD2 LEU 12 far 0 100 0 - 4.1-6.7 QD1 LEU 51 - QD2 LEU 12 far 0 99 0 - 4.3-5.8 QG1 VAL 103 - QD2 LEU 12 far 0 85 0 - 4.6-6.6 QG2 ILE 11 - QD2 LEU 12 far 0 100 0 - 5.0-5.7 HD2 LYS 98 - QD2 LEU 12 far 0 91 0 - 8.4-10.7 QD1 LEU 17 - QD2 LEU 12 far 0 99 0 - 9.2-10.6 HG LEU 15 - QD2 LEU 12 far 0 100 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 239 from cnoeabs.peaks (0.63, 0.63, 25.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 12 + QD2 LEU 12 OK 100 100 - 100 Peak 240 from cnoeabs.peaks (8.85, 0.63, 25.54 ppm; 4.43 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 13 + QD2 LEU 12 OK 100 100 100 100 4.5-4.7 6116=100, 6114/2.1=87...(10) H GLU 101 - QD2 LEU 12 far 5 100 5 - 5.7-6.8 H SER 105 - QD2 LEU 12 far 0 99 0 - 7.6-8.6 H TRP 80 - QD2 LEU 12 far 0 79 0 - 7.7-8.3 Violated in 20 structures by 0.22 A. Peak 241 from cnoeabs.peaks (8.85, 5.15, 53.27 ppm; 5.81 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 13 + HA LYS 13 OK 100 100 100 100 2.9-2.9 2.9=100 H SER 105 + HA LYS 13 OK 93 99 100 95 4.3-5.3 10248/3.6=75, 263/3.0=37...(8) H GLU 101 - HA LYS 13 far 0 100 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 242 from cnoeabs.peaks (5.15, 5.15, 53.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 13 + HA LYS 13 OK 100 100 - 100 Peak 245 from cnoeabs.peaks (1.15, 5.15, 53.27 ppm; 6.00 A): 4 out of 5 assignments used, quality = 1.00: * HG2 LYS 13 + HA LYS 13 OK 100 100 100 100 2.3-2.9 3.9=100 HG3 LYS 13 + HA LYS 13 OK 100 100 100 100 2.5-3.9 3.9=100 HB VAL 14 + HA LYS 13 OK 84 84 100 100 4.0-4.5 2.1/8813=99, 4.0/6129=94...(5) HB2 LEU 12 + HA LYS 13 OK 73 73 100 100 5.8-6.0 ~6111=72, ~200=71...(14) HG LEU 51 - HA LYS 13 far 0 61 0 - 8.5-11.5 Violated in 0 structures by 0.00 A. Peak 246 from cnoeabs.peaks (1.15, 5.15, 53.27 ppm; 6.00 A): 4 out of 5 assignments used, quality = 1.00: HG2 LYS 13 + HA LYS 13 OK 100 100 100 100 2.3-2.9 3.9=100 * HG3 LYS 13 + HA LYS 13 OK 100 100 100 100 2.5-3.9 3.9=100 HB VAL 14 + HA LYS 13 OK 84 84 100 100 4.0-4.5 2.1/8813=99, 4.0/6129=94...(5) HB2 LEU 12 + HA LYS 13 OK 73 73 100 100 5.8-6.0 ~6111=72, ~200=71...(14) HG LEU 51 - HA LYS 13 far 0 61 0 - 8.5-11.5 Violated in 0 structures by 0.00 A. Peak 251 from cnoeabs.peaks (8.54, 5.15, 53.27 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 14 + HA LYS 13 OK 100 100 100 100 2.1-2.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 252 from cnoeabs.peaks (8.85, 1.31, 33.70 ppm; 4.46 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 13 + HB2 LYS 13 OK 100 100 100 100 2.2-3.6 4.0=100 H SER 105 + HB2 LYS 13 OK 54 99 70 78 4.7-6.2 10248/4.6=39, 263/1.8=34...(9) Violated in 0 structures by 0.00 A. Peak 253 from cnoeabs.peaks (5.15, 1.31, 33.70 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 13 + HB2 LYS 13 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 254 from cnoeabs.peaks (1.31, 1.31, 33.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 13 + HB2 LYS 13 OK 100 100 - 100 Peak 255 from cnoeabs.peaks (1.60, 1.31, 33.70 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 13 + HB2 LYS 13 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 11 - HB2 LYS 13 far 0 75 0 - 5.7-6.7 HG LEU 36 - HB2 LYS 13 far 0 70 0 - 9.5-11.7 HG13 ILE 77 - HB2 LYS 13 far 0 82 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 256 from cnoeabs.peaks (1.15, 1.31, 33.70 ppm; 3.57 A): 2 out of 6 assignments used, quality = 1.00: HG3 LYS 13 + HB2 LYS 13 OK 100 100 100 100 2.2-3.0 3.0=100 * HG2 LYS 13 + HB2 LYS 13 OK 100 100 100 100 2.5-3.0 3.0=100 HB VAL 14 - HB2 LYS 13 far 0 84 0 - 5.2-6.6 HB2 LEU 12 - HB2 LYS 13 far 0 73 0 - 6.2-7.6 HG LEU 51 - HB2 LYS 13 far 0 61 0 - 6.9-10.4 QD1 LEU 36 - HB2 LYS 13 far 0 100 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 257 from cnoeabs.peaks (1.15, 1.31, 33.70 ppm; 3.57 A): 2 out of 6 assignments used, quality = 1.00: * HG3 LYS 13 + HB2 LYS 13 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 13 + HB2 LYS 13 OK 100 100 100 100 2.5-3.0 3.0=100 HB VAL 14 - HB2 LYS 13 far 0 84 0 - 5.2-6.6 HB2 LEU 12 - HB2 LYS 13 far 0 73 0 - 6.2-7.6 HG LEU 51 - HB2 LYS 13 far 0 61 0 - 6.9-10.4 QD1 LEU 36 - HB2 LYS 13 far 0 100 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 263 from cnoeabs.peaks (8.85, 1.60, 33.70 ppm; 4.08 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 13 + HB3 LYS 13 OK 100 100 100 100 2.4-3.7 4.0=100 H SER 105 + HB3 LYS 13 OK 63 99 95 68 3.6-6.4 10248/4.6=32, 252/1.8=23...(9) Violated in 0 structures by 0.00 A. Peak 264 from cnoeabs.peaks (5.15, 1.60, 33.70 ppm; 4.20 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 13 + HB3 LYS 13 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 265 from cnoeabs.peaks (1.31, 1.60, 33.70 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 13 + HB3 LYS 13 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 93 - HB3 LYS 13 far 0 100 0 - 8.6-15.5 Violated in 0 structures by 0.00 A. Peak 266 from cnoeabs.peaks (1.60, 1.60, 33.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 13 + HB3 LYS 13 OK 100 100 - 100 Peak 267 from cnoeabs.peaks (1.15, 1.60, 33.70 ppm; 3.26 A): 2 out of 6 assignments used, quality = 1.00: HG3 LYS 13 + HB3 LYS 13 OK 100 100 100 100 2.3-3.0 3.0=100 * HG2 LYS 13 + HB3 LYS 13 OK 100 100 100 100 2.4-3.0 3.0=100 HB VAL 14 - HB3 LYS 13 far 0 84 0 - 5.2-6.0 HB2 LEU 12 - HB3 LYS 13 far 0 73 0 - 6.6-7.7 HG LEU 51 - HB3 LYS 13 far 0 61 0 - 7.3-12.0 QD1 LEU 36 - HB3 LYS 13 far 0 100 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 268 from cnoeabs.peaks (1.15, 1.60, 33.70 ppm; 3.26 A): 2 out of 6 assignments used, quality = 1.00: * HG3 LYS 13 + HB3 LYS 13 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 13 + HB3 LYS 13 OK 100 100 100 100 2.4-3.0 3.0=100 HB VAL 14 - HB3 LYS 13 far 0 84 0 - 5.2-6.0 HB2 LEU 12 - HB3 LYS 13 far 0 73 0 - 6.6-7.7 HG LEU 51 - HB3 LYS 13 far 0 61 0 - 7.3-12.0 QD1 LEU 36 - HB3 LYS 13 far 0 100 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 269 from cnoeabs.peaks (1.48, 1.60, 33.70 ppm; 4.12 A): 2 out of 5 assignments used, quality = 1.00: * HD2 LYS 13 + HB3 LYS 13 OK 100 100 100 100 2.0-4.2 3.8=100 HD3 LYS 13 + HB3 LYS 13 OK 100 100 100 100 2.6-4.2 3.8=100 HB2 LEU 109 - HB3 LYS 13 far 0 100 0 - 7.9-19.3 HB2 LEU 36 - HB3 LYS 13 far 0 92 0 - 8.0-10.8 HB3 LEU 51 - HB3 LYS 13 far 0 100 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 270 from cnoeabs.peaks (1.48, 1.60, 33.70 ppm; 4.12 A): 2 out of 5 assignments used, quality = 1.00: HD2 LYS 13 + HB3 LYS 13 OK 100 100 100 100 2.0-4.2 3.8=100 * HD3 LYS 13 + HB3 LYS 13 OK 100 100 100 100 2.6-4.2 3.8=100 HB2 LEU 109 - HB3 LYS 13 far 0 100 0 - 7.9-19.3 HB2 LEU 36 - HB3 LYS 13 far 0 92 0 - 8.0-10.8 HB3 LEU 51 - HB3 LYS 13 far 0 100 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 271 from cnoeabs.peaks (2.60, 1.60, 33.70 ppm; 5.23 A): 1 out of 2 assignments used, quality = 1.00: * HE2 LYS 13 + HB3 LYS 13 OK 100 100 100 100 1.9-4.9 4.9=100 HG3 GLN 72 - HB3 LYS 13 far 0 61 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 273 from cnoeabs.peaks (8.54, 1.60, 33.70 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 14 + HB3 LYS 13 OK 100 100 100 100 2.6-3.8 4.6=100 Violated in 0 structures by 0.00 A. Peak 274 from cnoeabs.peaks (8.85, 1.15, 23.43 ppm; 3.67 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 13 + HG2 LYS 13 OK 99 100 100 99 2.2-3.8 6118/3.0=51, 4.9=43...(22) H LYS 13 + HG3 LYS 13 OK 98 100 100 98 2.5-4.5 6118/3.0=51, 4.9=43...(19) H SER 105 - HG3 LYS 13 poor 20 99 20 - 3.7-7.0 H SER 105 - HG2 LYS 13 far 5 99 5 - 4.5-7.1 Violated in 0 structures by 0.00 A. Peak 275 from cnoeabs.peaks (5.15, 1.15, 23.43 ppm; 3.74 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.3-2.9 3.9=91, 6129/5.0=34...(23) HA LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.5-3.9 3.9=91, 6129/5.0=34...(23) Violated in 0 structures by 0.00 A. Peak 276 from cnoeabs.peaks (1.31, 1.15, 23.43 ppm; 3.17 A): 2 out of 6 assignments used, quality = 1.00: HB2 LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.2-3.0 3.0=100 * HB2 LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.5-3.0 3.0=100 HG12 ILE 28 - HG3 LYS 13 far 0 61 0 - 8.0-11.3 HG12 ILE 28 - HG2 LYS 13 far 0 61 0 - 8.4-10.3 QB ALA 93 - HG2 LYS 13 far 0 100 0 - 8.9-16.8 QB ALA 93 - HG3 LYS 13 far 0 100 0 - 10.0-17.4 Violated in 0 structures by 0.00 A. Peak 277 from cnoeabs.peaks (1.60, 1.15, 23.43 ppm; 3.19 A): 3 out of 6 assignments used, quality = 1.00: HB3 LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.3-3.0 3.0=100 * HB3 LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.4-3.0 3.0=100 HB ILE 11 + HG2 LYS 13 OK 53 75 100 70 3.6-4.7 3.2/8803=20, 6119/4.9=9...(20) HB ILE 11 - HG3 LYS 13 far 8 75 10 - 3.7-6.1 HG LEU 36 - HG3 LYS 13 far 0 70 0 - 8.5-12.4 HG LEU 36 - HG2 LYS 13 far 0 70 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 278 from cnoeabs.peaks (1.15, 1.15, 23.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 13 + HG3 LYS 13 OK 100 100 - 100 * HG2 LYS 13 + HG2 LYS 13 OK 100 100 - 100 Peak 279 from cnoeabs.peaks (1.15, 1.15, 23.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 13 + HG3 LYS 13 OK 100 100 - 100 HG2 LYS 13 + HG2 LYS 13 OK 100 100 - 100 Reference assignment not found: HG3 LYS 13 - HG2 LYS 13 Peak 280 from cnoeabs.peaks (1.48, 1.15, 23.43 ppm; 3.01 A): 4 out of 10 assignments used, quality = 1.00: HD3 LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.2-3.0 3.0=100 * HD2 LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 36 - HG3 LYS 13 far 0 92 0 - 6.5-10.0 HB2 LEU 36 - HG2 LYS 13 far 0 92 0 - 6.7-9.7 HB2 LEU 109 - HG2 LYS 13 far 0 100 0 - 7.3-20.4 HB2 LEU 109 - HG3 LYS 13 far 0 100 0 - 8.0-20.0 HB3 LEU 51 - HG3 LYS 13 far 0 100 0 - 8.8-12.4 HB3 LEU 51 - HG2 LYS 13 far 0 100 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 281 from cnoeabs.peaks (1.48, 1.15, 23.43 ppm; 3.01 A): 4 out of 10 assignments used, quality = 1.00: * HD3 LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 36 - HG3 LYS 13 far 0 92 0 - 6.5-10.0 HB2 LEU 36 - HG2 LYS 13 far 0 92 0 - 6.7-9.7 HB2 LEU 109 - HG2 LYS 13 far 0 100 0 - 7.3-20.4 HB2 LEU 109 - HG3 LYS 13 far 0 100 0 - 8.0-20.0 HB3 LEU 51 - HG3 LYS 13 far 0 100 0 - 8.8-12.4 HB3 LEU 51 - HG2 LYS 13 far 0 100 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 282 from cnoeabs.peaks (2.60, 1.15, 23.43 ppm; 3.98 A): 2 out of 4 assignments used, quality = 1.00: HE2 LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.0-3.8 3.9=100 * HE2 LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.9-4.2 3.9=100 HG3 GLN 72 - HG2 LYS 13 far 0 61 0 - 9.3-10.8 HG3 GLN 72 - HG3 LYS 13 far 0 61 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 283 from cnoeabs.peaks (2.48, 1.15, 23.43 ppm; 4.24 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.4-4.2 3.9=100 HE3 LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.5-4.2 3.9=100 HB3 TYR 39 - HG3 LYS 13 far 0 85 0 - 6.2-9.2 HB3 TYR 39 - HG2 LYS 13 far 0 85 0 - 7.3-9.7 Violated in 0 structures by 0.00 A. Peak 284 from cnoeabs.peaks (8.54, 1.15, 23.43 ppm; 5.09 A): 2 out of 4 assignments used, quality = 1.00: H VAL 14 + HG3 LYS 13 OK 100 100 100 100 3.3-5.2 5.0=100 * H VAL 14 + HG2 LYS 13 OK 100 100 100 100 3.8-4.9 5.0=100 H ILE 28 - HG2 LYS 13 far 0 85 0 - 8.7-10.2 H ILE 28 - HG3 LYS 13 far 0 85 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 285 from cnoeabs.peaks (8.85, 1.15, 23.43 ppm; 3.67 A): 2 out of 4 assignments used, quality = 1.00: H LYS 13 + HG2 LYS 13 OK 99 100 100 99 2.2-3.8 6118/3.0=51, 4.9=43...(22) * H LYS 13 + HG3 LYS 13 OK 98 100 100 98 2.5-4.5 6118/3.0=51, 4.9=43...(19) H SER 105 - HG3 LYS 13 poor 20 99 20 - 3.7-7.0 H SER 105 - HG2 LYS 13 far 5 99 5 - 4.5-7.1 Violated in 0 structures by 0.00 A. Peak 286 from cnoeabs.peaks (5.15, 1.15, 23.43 ppm; 3.74 A): 2 out of 2 assignments used, quality = 1.00: HA LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.3-2.9 3.9=91, 6129/5.0=34...(23) * HA LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.5-3.9 3.9=91, 6129/5.0=34...(23) Violated in 0 structures by 0.00 A. Peak 287 from cnoeabs.peaks (1.31, 1.15, 23.43 ppm; 3.17 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.5-3.0 3.0=100 HG12 ILE 28 - HG3 LYS 13 far 0 61 0 - 8.0-11.3 HG12 ILE 28 - HG2 LYS 13 far 0 61 0 - 8.4-10.3 QB ALA 93 - HG2 LYS 13 far 0 100 0 - 8.9-16.8 QB ALA 93 - HG3 LYS 13 far 0 100 0 - 10.0-17.4 Violated in 0 structures by 0.00 A. Peak 288 from cnoeabs.peaks (1.60, 1.15, 23.43 ppm; 3.19 A): 3 out of 6 assignments used, quality = 1.00: * HB3 LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.4-3.0 3.0=100 HB ILE 11 + HG2 LYS 13 OK 53 75 100 70 3.6-4.7 3.2/8803=20, 6119/4.9=9...(20) HB ILE 11 - HG3 LYS 13 far 8 75 10 - 3.7-6.1 HG LEU 36 - HG3 LYS 13 far 0 70 0 - 8.5-12.4 HG LEU 36 - HG2 LYS 13 far 0 70 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 289 from cnoeabs.peaks (1.15, 1.15, 23.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 13 + HG3 LYS 13 OK 100 100 - 100 HG2 LYS 13 + HG2 LYS 13 OK 100 100 - 100 Reference assignment not found: HG2 LYS 13 - HG3 LYS 13 Peak 290 from cnoeabs.peaks (1.15, 1.15, 23.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 13 + HG3 LYS 13 OK 100 100 - 100 HG2 LYS 13 + HG2 LYS 13 OK 100 100 - 100 Peak 291 from cnoeabs.peaks (1.48, 1.15, 23.43 ppm; 3.01 A): 4 out of 10 assignments used, quality = 1.00: HD3 LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.3-3.0 3.0=100 * HD2 LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 36 - HG3 LYS 13 far 0 92 0 - 6.5-10.0 HB2 LEU 36 - HG2 LYS 13 far 0 92 0 - 6.7-9.7 HB2 LEU 109 - HG2 LYS 13 far 0 100 0 - 7.3-20.4 HB2 LEU 109 - HG3 LYS 13 far 0 100 0 - 8.0-20.0 HB3 LEU 51 - HG3 LYS 13 far 0 100 0 - 8.8-12.4 HB3 LEU 51 - HG2 LYS 13 far 0 100 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 292 from cnoeabs.peaks (1.48, 1.15, 23.43 ppm; 3.01 A): 4 out of 10 assignments used, quality = 1.00: HD3 LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.4-3.0 3.0=100 * HD3 LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 36 - HG3 LYS 13 far 0 92 0 - 6.5-10.0 HB2 LEU 36 - HG2 LYS 13 far 0 92 0 - 6.7-9.7 HB2 LEU 109 - HG2 LYS 13 far 0 100 0 - 7.3-20.4 HB2 LEU 109 - HG3 LYS 13 far 0 100 0 - 8.0-20.0 HB3 LEU 51 - HG3 LYS 13 far 0 100 0 - 8.8-12.4 HB3 LEU 51 - HG2 LYS 13 far 0 100 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 293 from cnoeabs.peaks (2.60, 1.15, 23.43 ppm; 3.98 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.0-3.8 3.9=100 HE2 LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.9-4.2 3.9=100 HG3 GLN 72 - HG2 LYS 13 far 0 61 0 - 9.3-10.8 HG3 GLN 72 - HG3 LYS 13 far 0 61 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 294 from cnoeabs.peaks (2.48, 1.15, 23.43 ppm; 4.24 A): 2 out of 4 assignments used, quality = 1.00: HE3 LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.4-4.2 3.9=100 * HE3 LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.5-4.2 3.9=100 HB3 TYR 39 - HG3 LYS 13 far 0 85 0 - 6.2-9.2 HB3 TYR 39 - HG2 LYS 13 far 0 85 0 - 7.3-9.7 Violated in 0 structures by 0.00 A. Peak 295 from cnoeabs.peaks (8.54, 1.15, 23.43 ppm; 5.09 A): 2 out of 4 assignments used, quality = 1.00: * H VAL 14 + HG3 LYS 13 OK 100 100 100 100 3.3-5.2 5.0=100 H VAL 14 + HG2 LYS 13 OK 100 100 100 100 3.8-4.9 5.0=100 H ILE 28 - HG2 LYS 13 far 0 85 0 - 8.7-10.2 H ILE 28 - HG3 LYS 13 far 0 85 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 297 from cnoeabs.peaks (5.15, 1.48, 28.30 ppm; 4.56 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.3-4.8 5.4=62, 3.0/309=41...(24) HA LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.9-4.7 5.4=62, 3.0/309=41...(24) Violated in 0 structures by 0.00 A. Peak 298 from cnoeabs.peaks (1.31, 1.48, 28.30 ppm; 3.58 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LYS 13 + HD2 LYS 13 OK 99 100 100 99 2.5-4.0 3.8=86, 320/3.0=37...(21) HB2 LYS 13 + HD3 LYS 13 OK 99 100 100 99 2.1-4.2 3.8=86, 320/3.0=37...(20) HG12 ILE 28 - HD2 LYS 13 far 0 61 0 - 8.1-12.1 HG12 ILE 28 - HD3 LYS 13 far 0 61 0 - 8.2-12.2 Violated in 0 structures by 0.00 A. Peak 299 from cnoeabs.peaks (1.60, 1.48, 28.30 ppm; 3.58 A): 3 out of 7 assignments used, quality = 1.00: * HB3 LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.0-4.2 3.8=86, 321/3.0=46...(22) HB3 LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.6-4.2 3.8=86, 321/3.0=46...(21) HB ILE 11 + HD3 LYS 13 OK 31 75 60 69 3.2-6.5 3.2/8804=19, ~8804=13...(16) HB ILE 11 - HD2 LYS 13 poor 15 75 20 - 3.6-6.1 HG LEU 36 - HD3 LYS 13 far 0 70 0 - 8.8-12.2 HG LEU 36 - HD2 LYS 13 far 0 70 0 - 9.0-12.3 HB ILE 28 - HD2 LYS 13 far 0 92 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 300 from cnoeabs.peaks (1.15, 1.48, 28.30 ppm; 3.02 A): 4 out of 12 assignments used, quality = 1.00: HG2 LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.2-3.0 3.0=100 * HG2 LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 12 - HD3 LYS 13 far 0 73 0 - 5.4-8.8 HB VAL 14 - HD2 LYS 13 far 0 84 0 - 5.6-8.9 HB VAL 14 - HD3 LYS 13 far 0 84 0 - 6.7-8.8 HB2 LEU 12 - HD2 LYS 13 far 0 73 0 - 7.0-8.7 HG LEU 51 - HD3 LYS 13 far 0 61 0 - 8.3-13.2 QD1 LEU 36 - HD2 LYS 13 far 0 100 0 - 8.5-11.1 QD1 LEU 36 - HD3 LYS 13 far 0 100 0 - 8.6-10.7 HG LEU 51 - HD2 LYS 13 far 0 61 0 - 9.3-13.2 Violated in 0 structures by 0.00 A. Peak 301 from cnoeabs.peaks (1.15, 1.48, 28.30 ppm; 3.02 A): 4 out of 12 assignments used, quality = 1.00: HG2 LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.3-3.0 3.0=100 * HG3 LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 12 - HD3 LYS 13 far 0 73 0 - 5.4-8.8 HB VAL 14 - HD2 LYS 13 far 0 84 0 - 5.6-8.9 HB VAL 14 - HD3 LYS 13 far 0 84 0 - 6.7-8.8 HB2 LEU 12 - HD2 LYS 13 far 0 73 0 - 7.0-8.7 HG LEU 51 - HD3 LYS 13 far 0 61 0 - 8.3-13.2 QD1 LEU 36 - HD2 LYS 13 far 0 100 0 - 8.5-11.1 QD1 LEU 36 - HD3 LYS 13 far 0 100 0 - 8.6-10.7 HG LEU 51 - HD2 LYS 13 far 0 61 0 - 9.3-13.2 Violated in 0 structures by 0.00 A. Peak 302 from cnoeabs.peaks (1.48, 1.48, 28.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 13 + HD3 LYS 13 OK 100 100 - 100 * HD2 LYS 13 + HD2 LYS 13 OK 100 100 - 100 Peak 303 from cnoeabs.peaks (1.48, 1.48, 28.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 13 + HD3 LYS 13 OK 100 100 - 100 HD2 LYS 13 + HD2 LYS 13 OK 100 100 - 100 Reference assignment not found: HD3 LYS 13 - HD2 LYS 13 Peak 304 from cnoeabs.peaks (2.60, 1.48, 28.30 ppm; 3.39 A): 2 out of 3 assignments used, quality = 1.00: HE2 LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.3-3.0 3.0=100 * HE2 LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLN 72 - HD3 LYS 13 far 0 61 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 305 from cnoeabs.peaks (2.48, 1.48, 28.30 ppm; 3.62 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 TYR 39 - HD3 LYS 13 far 0 85 0 - 6.2-10.7 HB3 TYR 39 - HD2 LYS 13 far 0 85 0 - 7.1-9.9 Violated in 0 structures by 0.00 A. Peak 307 from cnoeabs.peaks (8.85, 1.48, 28.30 ppm; 5.83 A): 4 out of 4 assignments used, quality = 1.00: * H LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.4-4.9 5.8=100 H LYS 13 + HD2 LYS 13 OK 100 100 100 100 4.1-5.0 5.8=100 H SER 105 + HD2 LYS 13 OK 77 99 100 78 3.5-6.9 263/3.8=34, 252/3.8=29...(8) H SER 105 + HD3 LYS 13 OK 76 99 100 77 4.2-6.8 263/3.8=34, 252/3.8=29...(8) Violated in 0 structures by 0.00 A. Peak 308 from cnoeabs.peaks (5.15, 1.48, 28.30 ppm; 4.56 A): 2 out of 2 assignments used, quality = 1.00: HA LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.3-4.8 5.4=62, 3.0/309=41...(24) * HA LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.9-4.7 5.4=62, 3.0/309=41...(24) Violated in 0 structures by 0.00 A. Peak 309 from cnoeabs.peaks (1.31, 1.48, 28.30 ppm; 3.58 A): 2 out of 4 assignments used, quality = 1.00: HB2 LYS 13 + HD2 LYS 13 OK 99 100 100 99 2.5-4.0 3.8=86, 320/3.0=37...(21) * HB2 LYS 13 + HD3 LYS 13 OK 99 100 100 99 2.1-4.2 3.8=86, 320/3.0=37...(20) HG12 ILE 28 - HD2 LYS 13 far 0 61 0 - 8.1-12.1 HG12 ILE 28 - HD3 LYS 13 far 0 61 0 - 8.2-12.2 Violated in 0 structures by 0.00 A. Peak 310 from cnoeabs.peaks (1.60, 1.48, 28.30 ppm; 3.58 A): 3 out of 7 assignments used, quality = 1.00: HB3 LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.0-4.2 3.8=86, 321/3.0=46...(22) * HB3 LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.6-4.2 3.8=86, 321/3.0=46...(21) HB ILE 11 + HD3 LYS 13 OK 31 75 60 69 3.2-6.5 3.2/8804=19, ~8804=13...(16) HB ILE 11 - HD2 LYS 13 poor 15 75 20 - 3.6-6.1 HG LEU 36 - HD3 LYS 13 far 0 70 0 - 8.8-12.2 HG LEU 36 - HD2 LYS 13 far 0 70 0 - 9.0-12.3 HB ILE 28 - HD2 LYS 13 far 0 92 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 311 from cnoeabs.peaks (1.15, 1.48, 28.30 ppm; 3.02 A): 4 out of 12 assignments used, quality = 1.00: * HG2 LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 12 - HD3 LYS 13 far 0 73 0 - 5.4-8.8 HB VAL 14 - HD2 LYS 13 far 0 84 0 - 5.6-8.9 HB VAL 14 - HD3 LYS 13 far 0 84 0 - 6.7-8.8 HB2 LEU 12 - HD2 LYS 13 far 0 73 0 - 7.0-8.7 HG LEU 51 - HD3 LYS 13 far 0 61 0 - 8.3-13.2 QD1 LEU 36 - HD2 LYS 13 far 0 100 0 - 8.5-11.1 QD1 LEU 36 - HD3 LYS 13 far 0 100 0 - 8.6-10.7 HG LEU 51 - HD2 LYS 13 far 0 61 0 - 9.3-13.2 Violated in 0 structures by 0.00 A. Peak 312 from cnoeabs.peaks (1.15, 1.48, 28.30 ppm; 3.02 A): 4 out of 12 assignments used, quality = 1.00: HG2 LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.4-3.0 3.0=100 * HG3 LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 12 - HD3 LYS 13 far 0 73 0 - 5.4-8.8 HB VAL 14 - HD2 LYS 13 far 0 84 0 - 5.6-8.9 HB VAL 14 - HD3 LYS 13 far 0 84 0 - 6.7-8.8 HB2 LEU 12 - HD2 LYS 13 far 0 73 0 - 7.0-8.7 HG LEU 51 - HD3 LYS 13 far 0 61 0 - 8.3-13.2 QD1 LEU 36 - HD2 LYS 13 far 0 100 0 - 8.5-11.1 QD1 LEU 36 - HD3 LYS 13 far 0 100 0 - 8.6-10.7 HG LEU 51 - HD2 LYS 13 far 0 61 0 - 9.3-13.2 Violated in 0 structures by 0.00 A. Peak 313 from cnoeabs.peaks (1.48, 1.48, 28.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 13 + HD3 LYS 13 OK 100 100 - 100 HD2 LYS 13 + HD2 LYS 13 OK 100 100 - 100 Reference assignment not found: HD2 LYS 13 - HD3 LYS 13 Peak 314 from cnoeabs.peaks (1.48, 1.48, 28.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 13 + HD3 LYS 13 OK 100 100 - 100 HD2 LYS 13 + HD2 LYS 13 OK 100 100 - 100 Peak 315 from cnoeabs.peaks (2.60, 1.48, 28.30 ppm; 3.39 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLN 72 - HD3 LYS 13 far 0 61 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 316 from cnoeabs.peaks (2.48, 1.48, 28.30 ppm; 3.62 A): 2 out of 4 assignments used, quality = 1.00: HE3 LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.2-3.0 3.0=100 * HE3 LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 TYR 39 - HD3 LYS 13 far 0 85 0 - 6.2-10.7 HB3 TYR 39 - HD2 LYS 13 far 0 85 0 - 7.1-9.9 Violated in 0 structures by 0.00 A. Peak 320 from cnoeabs.peaks (1.31, 2.60, 41.15 ppm; 4.68 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 13 + HE2 LYS 13 OK 100 100 100 100 2.3-4.4 1.8/321=90, 4.9=87...(16) HG12 ILE 28 - HE2 LYS 13 far 0 61 0 - 8.4-12.9 QB ALA 93 - HE2 LYS 13 far 0 100 0 - 9.5-16.6 Violated in 0 structures by 0.00 A. Peak 321 from cnoeabs.peaks (1.60, 2.60, 41.15 ppm; 4.14 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 13 + HE2 LYS 13 OK 100 100 100 100 1.9-4.9 1.8/320=62, 4.9=60...(15) HB ILE 11 - HE2 LYS 13 poor 19 75 25 - 4.6-7.7 HG LEU 36 - HE2 LYS 13 far 0 70 0 - 6.9-12.6 HB ILE 28 - HE2 LYS 13 far 0 92 0 - 9.8-14.1 Violated in 1 structures by 0.04 A. Peak 322 from cnoeabs.peaks (1.15, 2.60, 41.15 ppm; 3.80 A): 2 out of 6 assignments used, quality = 1.00: * HG2 LYS 13 + HE2 LYS 13 OK 99 100 100 99 2.9-4.2 3.9=91, 3.0/321=52...(15) HG3 LYS 13 + HE2 LYS 13 OK 99 100 100 99 2.0-3.8 3.9=91, 3.0/321=52...(15) HB VAL 14 - HE2 LYS 13 far 0 84 0 - 6.2-9.4 HB2 LEU 12 - HE2 LYS 13 far 0 73 0 - 6.8-9.7 QD1 LEU 36 - HE2 LYS 13 far 0 100 0 - 6.9-11.4 HG LEU 51 - HE2 LYS 13 far 0 61 0 - 9.4-13.5 Violated in 0 structures by 0.00 A. Peak 323 from cnoeabs.peaks (1.15, 2.60, 41.15 ppm; 3.80 A): 2 out of 6 assignments used, quality = 1.00: HG2 LYS 13 + HE2 LYS 13 OK 99 100 100 99 2.9-4.2 3.9=91, 3.0/321=52...(15) * HG3 LYS 13 + HE2 LYS 13 OK 99 100 100 99 2.0-3.8 3.9=91, 3.0/321=52...(15) HB VAL 14 - HE2 LYS 13 far 0 84 0 - 6.2-9.4 HB2 LEU 12 - HE2 LYS 13 far 0 73 0 - 6.8-9.7 QD1 LEU 36 - HE2 LYS 13 far 0 100 0 - 6.9-11.4 HG LEU 51 - HE2 LYS 13 far 0 61 0 - 9.4-13.5 Violated in 0 structures by 0.00 A. Peak 324 from cnoeabs.peaks (1.48, 2.60, 41.15 ppm; 3.38 A): 2 out of 5 assignments used, quality = 1.00: HD3 LYS 13 + HE2 LYS 13 OK 100 100 100 100 2.3-3.0 3.0=100 * HD2 LYS 13 + HE2 LYS 13 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 36 - HE2 LYS 13 far 0 92 0 - 5.7-10.6 HB2 LEU 109 - HE2 LYS 13 far 0 100 0 - 6.0-19.3 HB3 LEU 51 - HE2 LYS 13 far 0 100 0 - 9.1-13.2 Violated in 0 structures by 0.00 A. Peak 325 from cnoeabs.peaks (1.48, 2.60, 41.15 ppm; 3.38 A): 2 out of 5 assignments used, quality = 1.00: * HD3 LYS 13 + HE2 LYS 13 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 13 + HE2 LYS 13 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 36 - HE2 LYS 13 far 0 92 0 - 5.7-10.6 HB2 LEU 109 - HE2 LYS 13 far 0 100 0 - 6.0-19.3 HB3 LEU 51 - HE2 LYS 13 far 0 100 0 - 9.1-13.2 Violated in 0 structures by 0.00 A. Peak 326 from cnoeabs.peaks (2.60, 2.60, 41.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 13 + HE2 LYS 13 OK 100 100 - 100 Peak 327 from cnoeabs.peaks (2.48, 2.60, 41.15 ppm; 2.67 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 13 + HE2 LYS 13 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 TYR 39 - HE2 LYS 13 far 0 85 0 - 5.6-9.8 Violated in 0 structures by 0.00 A. Peak 331 from cnoeabs.peaks (1.31, 2.48, 41.15 ppm; 6.00 A): 3 out of 6 assignments used, quality = 1.00: * HB2 LYS 13 + HE3 LYS 13 OK 100 100 100 100 2.0-5.2 4.9=100 HG2 ARG 66 + HB2 ASP 65 OK 67 69 100 97 4.5-5.9 9711/8372=73...(7) HB ILE 61 + HB2 ASP 65 OK 45 45 100 100 5.1-6.4 ~8284=85, 2.1/8372=84...(9) HG12 ILE 28 - HB2 ASP 65 far 0 41 0 - 7.5-9.0 HG12 ILE 28 - HE3 LYS 13 far 0 61 0 - 8.1-12.0 HG2 LYS 58 - HB2 ASP 65 far 0 57 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 332 from cnoeabs.peaks (1.60, 2.48, 41.15 ppm; 4.26 A): 3 out of 10 assignments used, quality = 1.00: * HB3 LYS 13 + HE3 LYS 13 OK 100 100 100 100 2.7-4.6 321/1.8=80, 4.9=65...(16) QB ALA 62 + HB2 ASP 65 OK 61 61 100 100 3.0-4.1 9652=82, 8390/1.8=77...(10) HB2 ARG 66 + HB2 ASP 65 OK 56 74 100 75 4.2-5.6 2033/4.6=47, 9729/4.0=25...(7) HB2 LEU 55 - HB2 ASP 65 poor 16 77 70 30 5.1-7.5 1668/8372=25...(5) HB ILE 11 - HE3 LYS 13 poor 13 75 30 59 4.4-7.6 ~8804=14, 277/3.9=14...(9) HG13 ILE 67 - HB2 ASP 65 far 0 78 0 - 6.4-7.2 HB ILE 28 - HB2 ASP 65 far 0 66 0 - 7.5-8.7 HG LEU 36 - HE3 LYS 13 far 0 70 0 - 7.6-12.7 HD2 LYS 58 - HB2 ASP 65 far 0 65 0 - 8.0-10.9 HG LEU 36 - HB2 ASP 65 far 0 47 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 333 from cnoeabs.peaks (1.15, 2.48, 41.15 ppm; 4.09 A): 2 out of 11 assignments used, quality = 1.00: * HG2 LYS 13 + HE3 LYS 13 OK 100 100 100 100 2.4-4.2 3.9=100 HG3 LYS 13 + HE3 LYS 13 OK 100 100 100 100 2.5-4.2 3.9=100 HG3 ARG 66 - HB2 ASP 65 poor 19 69 35 78 3.2-6.7 9713/8372=45...(7) QG2 THR 5 - HB2 ASP 65 far 4 71 5 - 5.1-13.8 QD1 LEU 36 - HB2 ASP 65 far 0 78 0 - 6.2-7.7 HB2 LEU 12 - HE3 LYS 13 far 0 73 0 - 6.3-10.4 HB VAL 14 - HE3 LYS 13 far 0 84 0 - 6.3-9.1 QD1 LEU 36 - HE3 LYS 13 far 0 100 0 - 7.9-11.5 HG LEU 51 - HE3 LYS 13 far 0 61 0 - 9.3-14.8 HG LEU 51 - HB2 ASP 65 far 0 41 0 - 9.5-11.8 HB2 LEU 12 - HB2 ASP 65 far 0 50 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 334 from cnoeabs.peaks (1.15, 2.48, 41.15 ppm; 4.09 A): 2 out of 11 assignments used, quality = 1.00: HG2 LYS 13 + HE3 LYS 13 OK 100 100 100 100 2.4-4.2 3.9=100 * HG3 LYS 13 + HE3 LYS 13 OK 100 100 100 100 2.5-4.2 3.9=100 HG3 ARG 66 - HB2 ASP 65 poor 19 69 35 78 3.2-6.7 9713/8372=45...(7) QG2 THR 5 - HB2 ASP 65 far 4 71 5 - 5.1-13.8 QD1 LEU 36 - HB2 ASP 65 far 0 78 0 - 6.2-7.7 HB2 LEU 12 - HE3 LYS 13 far 0 73 0 - 6.3-10.4 HB VAL 14 - HE3 LYS 13 far 0 84 0 - 6.3-9.1 QD1 LEU 36 - HE3 LYS 13 far 0 100 0 - 7.9-11.5 HG LEU 51 - HE3 LYS 13 far 0 61 0 - 9.3-14.8 HG LEU 51 - HB2 ASP 65 far 0 41 0 - 9.5-11.8 HB2 LEU 12 - HB2 ASP 65 far 0 50 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 335 from cnoeabs.peaks (1.48, 2.48, 41.15 ppm; 4.07 A): 2 out of 8 assignments used, quality = 1.00: * HD2 LYS 13 + HE3 LYS 13 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 13 + HE3 LYS 13 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 109 - HE3 LYS 13 far 5 100 5 - 4.4-18.8 HB2 LEU 36 - HE3 LYS 13 far 0 92 0 - 7.0-10.4 HG3 LYS 58 - HB2 ASP 65 far 0 74 0 - 7.7-10.5 HB3 LEU 51 - HE3 LYS 13 far 0 100 0 - 8.1-14.3 HB2 LEU 36 - HB2 ASP 65 far 0 66 0 - 8.3-10.0 HB3 LEU 51 - HB2 ASP 65 far 0 77 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 336 from cnoeabs.peaks (1.48, 2.48, 41.15 ppm; 4.07 A): 2 out of 8 assignments used, quality = 1.00: HD2 LYS 13 + HE3 LYS 13 OK 100 100 100 100 2.2-3.0 3.0=100 * HD3 LYS 13 + HE3 LYS 13 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 109 - HE3 LYS 13 far 5 100 5 - 4.4-18.8 HB2 LEU 36 - HE3 LYS 13 far 0 92 0 - 7.0-10.4 HG3 LYS 58 - HB2 ASP 65 far 0 74 0 - 7.7-10.5 HB3 LEU 51 - HE3 LYS 13 far 0 100 0 - 8.1-14.3 HB2 LEU 36 - HB2 ASP 65 far 0 66 0 - 8.3-10.0 HB3 LEU 51 - HB2 ASP 65 far 0 77 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 337 from cnoeabs.peaks (2.60, 2.48, 41.15 ppm; 2.85 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 13 + HE3 LYS 13 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 338 from cnoeabs.peaks (2.48, 2.48, 41.15 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 13 + HE3 LYS 13 OK 100 100 - 100 HB2 ASP 65 + HB2 ASP 65 OK 56 56 - 100 Peak 341 from cnoeabs.peaks (5.36, 5.36, 59.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 14 + HA VAL 14 OK 100 100 - 100 Peak 343 from cnoeabs.peaks (0.50, 5.36, 59.20 ppm; 4.78 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 14 + HA VAL 14 OK 100 100 100 100 2.1-2.4 3.2=100 QD2 LEU 51 - HA VAL 14 poor 17 85 20 - 5.9-7.5 HG12 ILE 77 - HA VAL 14 far 0 100 0 - 6.4-7.4 Violated in 0 structures by 0.00 A. Peak 344 from cnoeabs.peaks (0.95, 5.36, 59.20 ppm; 6.00 A): 3 out of 4 assignments used, quality = 1.00: * QG1 VAL 14 + HA VAL 14 OK 100 100 100 100 2.4-2.8 3.2=100 QG1 VAL 76 + HA VAL 14 OK 100 100 100 100 4.3-5.0 10930/3.0=100...(18) HB2 LEU 15 + HA VAL 14 OK 89 99 100 89 4.1-4.3 6148/3.6=47, ~382=34...(10) QG1 VAL 25 - HA VAL 14 far 0 82 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 345 from cnoeabs.peaks (8.89, 5.36, 59.20 ppm; 4.14 A): 3 out of 4 assignments used, quality = 1.00: * H LEU 15 + HA VAL 14 OK 100 100 100 100 2.1-2.2 3.6=100 H ALA 24 + HA VAL 14 OK 75 82 100 91 3.6-4.1 6294/10770=49, 10317=42...(11) H SER 105 + HA VAL 14 OK 23 79 50 57 4.9-6.0 10248/3.0=35, 363/3.2=22...(4) H TRP 80 - HA VAL 14 far 0 99 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 346 from cnoeabs.peaks (8.54, 1.12, 36.50 ppm; 5.09 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 14 + HB VAL 14 OK 100 100 100 100 2.4-2.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 347 from cnoeabs.peaks (5.36, 1.12, 36.50 ppm; 5.30 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 14 + HB VAL 14 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 348 from cnoeabs.peaks (1.12, 1.12, 36.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 14 + HB VAL 14 OK 100 100 - 100 Peak 349 from cnoeabs.peaks (0.50, 1.12, 36.50 ppm; 3.95 A): 1 out of 4 assignments used, quality = 1.00: * QG2 VAL 14 + HB VAL 14 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 77 - HB VAL 14 far 0 100 0 - 6.9-8.1 QD2 LEU 51 - HB VAL 14 far 0 85 0 - 7.2-8.6 HG3 LYS 98 - HB VAL 14 far 0 82 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 350 from cnoeabs.peaks (0.95, 1.12, 36.50 ppm; 3.88 A): 2 out of 4 assignments used, quality = 1.00: * QG1 VAL 14 + HB VAL 14 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 76 + HB VAL 14 OK 99 100 100 100 3.1-4.1 10930=94, 356/2.1=45...(18) HB2 LEU 15 - HB VAL 14 far 0 99 0 - 6.3-6.5 QG1 VAL 25 - HB VAL 14 far 0 82 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 352 from cnoeabs.peaks (8.54, 0.50, 23.02 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.98: * H VAL 14 + QG2 VAL 14 OK 98 100 100 98 3.0-3.7 4.0=86, 6129/8813=42...(12) Violated in 0 structures by 0.00 A. Peak 353 from cnoeabs.peaks (5.36, 0.50, 23.02 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 14 + QG2 VAL 14 OK 100 100 100 100 2.1-2.4 3.2=100 HG1 THR 37 - QG2 VAL 14 far 0 100 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 354 from cnoeabs.peaks (1.12, 0.50, 23.02 ppm; 3.33 A): 1 out of 7 assignments used, quality = 1.00: * HB VAL 14 + QG2 VAL 14 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 LYS 13 - QG2 VAL 14 far 0 84 0 - 5.5-6.5 HG3 LYS 13 - QG2 VAL 14 far 0 84 0 - 5.6-6.9 HB2 LEU 51 - QG2 VAL 14 far 0 93 0 - 7.0-8.6 HG LEU 51 - QG2 VAL 14 far 0 98 0 - 7.2-8.8 HB2 LYS 98 - QG2 VAL 14 far 0 87 0 - 7.2-10.0 HD3 LYS 98 - QG2 VAL 14 far 0 99 0 - 8.0-10.7 Violated in 0 structures by 0.00 A. Peak 355 from cnoeabs.peaks (0.50, 0.50, 23.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 14 + QG2 VAL 14 OK 100 100 - 100 Peak 356 from cnoeabs.peaks (0.95, 0.50, 23.02 ppm; 2.62 A): 2 out of 5 assignments used, quality = 1.00: * QG1 VAL 14 + QG2 VAL 14 OK 100 100 100 100 2.0-2.1 2.1=100 QG1 VAL 76 + QG2 VAL 14 OK 92 100 100 92 1.7-2.2 10930/2.1=45...(25) HB2 LEU 15 - QG2 VAL 14 far 0 99 0 - 5.2-5.9 QG1 VAL 25 - QG2 VAL 14 far 0 82 0 - 6.6-8.1 QG2 THR 74 - QG2 VAL 14 far 0 97 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 357 from cnoeabs.peaks (8.89, 0.50, 23.02 ppm; 3.67 A): 2 out of 5 assignments used, quality = 0.99: * H LEU 15 + QG2 VAL 14 OK 97 100 100 97 3.3-4.1 4.2=67, 363/2.1=43...(12) H ALA 24 + QG2 VAL 14 OK 77 82 100 94 3.2-4.1 3.6/8084=42, 8937=30...(19) H SER 105 - QG2 VAL 14 far 0 79 0 - 5.3-6.6 H TRP 80 - QG2 VAL 14 far 0 99 0 - 6.0-6.9 H GLU 101 - QG2 VAL 14 far 0 59 0 - 7.4-8.3 Violated in 0 structures by 0.00 A. Peak 358 from cnoeabs.peaks (8.54, 0.95, 22.15 ppm; 4.57 A): 2 out of 6 assignments used, quality = 1.00: * H VAL 14 + QG1 VAL 14 OK 100 100 100 100 3.4-3.9 4.0=100 H ILE 28 + QG1 VAL 25 OK 21 37 85 66 5.2-6.5 8176/8714=30...(8) H GLU 56 - QG1 VAL 25 far 0 51 0 - 6.4-7.2 H ILE 67 - QG1 VAL 25 far 0 50 0 - 6.8-8.8 H SER 9 - QG1 VAL 25 far 0 26 0 - 7.4-9.1 H VAL 14 - QG1 VAL 25 far 0 51 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 359 from cnoeabs.peaks (5.36, 0.95, 22.15 ppm; 3.63 A): 2 out of 4 assignments used, quality = 1.00: * HA VAL 14 + QG1 VAL 14 OK 100 100 100 100 2.4-2.8 3.2=100 HG1 THR 37 + QG1 VAL 25 OK 41 50 100 81 1.9-4.4 8959/4.0=27, 8782/2.1=19...(16) HA VAL 14 - QG1 VAL 25 far 0 51 0 - 8.4-9.5 HG1 THR 37 - QG1 VAL 14 far 0 100 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 360 from cnoeabs.peaks (1.12, 0.95, 22.15 ppm; 3.30 A): 2 out of 20 assignments used, quality = 1.00: * HB VAL 14 + QG1 VAL 14 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 36 + QG1 VAL 25 OK 32 36 100 90 3.6-4.8 2.1/8247=32, 9170=26...(24) HG LEU 51 - QG1 VAL 25 poor 19 47 45 88 3.4-6.0 2.1/10911=36...(22) HB2 LEU 51 - QG1 VAL 25 far 6 43 15 - 3.7-6.7 HG3 LYS 13 - QG1 VAL 25 far 0 36 0 - 5.2-8.0 HG2 LYS 13 - QG1 VAL 25 far 0 36 0 - 5.3-7.0 QG2 THR 8 - QG1 VAL 25 far 0 24 0 - 5.7-7.1 HG3 ARG 66 - QG1 VAL 25 far 0 49 0 - 6.4-8.0 HG3 LYS 13 - QG1 VAL 14 far 0 84 0 - 6.5-7.9 HG2 LYS 13 - QG1 VAL 14 far 0 84 0 - 6.9-7.6 HB2 LYS 98 - QG1 VAL 14 far 0 87 0 - 7.0-9.6 HD3 LYS 98 - QG1 VAL 14 far 0 99 0 - 7.3-10.4 HD3 LYS 52 - QG2 THR 74 far 0 30 0 - 7.6-9.7 HB2 LEU 51 - QG2 THR 74 far 0 45 0 - 8.9-10.5 HD3 LYS 52 - QG1 VAL 25 far 0 28 0 - 8.9-10.3 QG2 THR 5 - QG1 VAL 25 far 0 48 0 - 8.9-16.0 HG LEU 51 - QG2 THR 74 far 0 50 0 - 8.9-11.4 HB VAL 14 - QG1 VAL 25 far 0 51 0 - 9.0-10.7 HB2 LEU 51 - QG1 VAL 14 far 0 93 0 - 9.1-11.0 HG LEU 51 - QG1 VAL 14 far 0 98 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 361 from cnoeabs.peaks (0.50, 0.95, 22.15 ppm; 3.03 A): 2 out of 11 assignments used, quality = 1.00: * QG2 VAL 14 + QG1 VAL 14 OK 100 100 100 100 2.0-2.1 2.1=100 QD2 LEU 51 + QG1 VAL 25 OK 28 37 90 83 2.7-5.1 10911=34, 1480/2.1=20...(20) HG12 ILE 77 - QG1 VAL 14 far 0 100 0 - 4.8-6.0 HG12 ILE 77 - QG2 THR 74 far 0 54 0 - 6.0-6.9 QD2 LEU 51 - QG1 VAL 14 far 0 85 0 - 6.5-7.8 QD2 LEU 51 - QG2 THR 74 far 0 40 0 - 6.5-8.0 QG2 VAL 14 - QG1 VAL 25 far 0 51 0 - 6.6-8.1 HG3 LYS 98 - QG1 VAL 14 far 0 82 0 - 6.8-9.7 QG2 VAL 14 - QG2 THR 74 far 0 54 0 - 7.7-8.2 HB2 LYS 52 - QG1 VAL 25 far 0 34 0 - 7.7-8.9 HB2 LYS 52 - QG2 THR 74 far 0 36 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 362 from cnoeabs.peaks (0.95, 0.95, 22.15 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG1 VAL 14 + QG1 VAL 14 OK 100 100 - 100 QG2 THR 74 + QG2 THR 74 OK 49 49 - 100 QG1 VAL 25 + QG1 VAL 25 OK 36 36 - 100 Peak 363 from cnoeabs.peaks (8.89, 0.95, 22.15 ppm; 3.77 A): 2 out of 8 assignments used, quality = 0.98: * H LEU 15 + QG1 VAL 14 OK 97 100 100 97 2.4-3.1 4.2=73, 357/2.1=40...(12) H SER 105 + QG1 VAL 14 OK 52 79 90 73 4.3-5.6 4.5/11227=25...(12) H ALA 24 - QG1 VAL 14 far 4 82 5 - 5.2-6.0 H TRP 80 - QG1 VAL 14 far 0 99 0 - 5.6-6.6 H ALA 24 - QG1 VAL 25 far 0 36 0 - 5.6-6.4 H TRP 80 - QG2 THR 74 far 0 51 0 - 7.6-8.2 H GLU 101 - QG1 VAL 14 far 0 59 0 - 8.5-9.6 H LEU 15 - QG1 VAL 25 far 0 51 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 365 from cnoeabs.peaks (4.96, 4.96, 52.71 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 15 + HA LEU 15 OK 100 100 - 100 Peak 366 from cnoeabs.peaks (0.96, 4.96, 52.71 ppm; 3.76 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 15 + HA LEU 15 OK 100 100 100 100 2.6-3.0 2.9=100 QG1 VAL 14 + HA LEU 15 OK 81 99 100 82 3.3-4.0 363/3.0=37, 382/2.9=25...(11) QG1 VAL 76 - HA LEU 15 far 0 96 0 - 6.6-8.2 Violated in 0 structures by 0.00 A. Peak 367 from cnoeabs.peaks (1.23, 4.96, 52.71 ppm; 5.03 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 15 + HA LEU 15 OK 100 100 100 100 2.7-3.0 2.9=100 HG13 ILE 23 - HA LEU 15 far 0 100 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 368 from cnoeabs.peaks (0.84, 4.96, 52.71 ppm; 4.62 A): 3 out of 9 assignments used, quality = 1.00: * HG LEU 15 + HA LEU 15 OK 100 100 100 100 2.1-3.7 4.3=100 QD2 LEU 17 + HA LEU 15 OK 98 100 100 98 4.5-5.7 ~11249=35, 10210/4.0=34...(15) QD1 LEU 17 + HA LEU 15 OK 77 100 80 97 5.2-6.7 391/2.9=38, ~11249=35...(14) QG2 ILE 23 - HA LEU 15 poor 12 61 20 - 6.0-6.5 QD1 LEU 109 - HA LEU 15 far 0 100 0 - 6.1-15.1 QG1 VAL 103 - HA LEU 15 far 0 77 0 - 6.8-9.7 QD1 LEU 12 - HA LEU 15 far 0 100 0 - 8.1-9.1 QG2 VAL 102 - HA LEU 15 far 0 100 0 - 8.9-9.6 QD1 LEU 51 - HA LEU 15 far 0 96 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 369 from cnoeabs.peaks (0.12, 4.96, 52.71 ppm; 4.10 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 15 + HA LEU 15 OK 100 100 100 100 2.0-3.8 4.0=100 QB ALA 22 + HA LEU 15 OK 98 99 100 99 4.2-5.2 8887/3.0=66, 8125/405=60...(14) Violated in 0 structures by 0.00 A. Peak 370 from cnoeabs.peaks (0.44, 4.96, 52.71 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 15 + HA LEU 15 OK 100 100 100 100 1.9-3.8 405=100, 411/3.6=38...(13) QD2 LEU 51 - HA LEU 15 far 0 65 0 - 9.3-11.1 Violated in 1 structures by 0.01 A. Peak 371 from cnoeabs.peaks (9.17, 4.96, 52.71 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * H TRP 16 + HA LEU 15 OK 100 100 100 100 2.1-2.2 3.6=100 HE1 TRP 80 - HA LEU 15 far 0 81 0 - 7.9-11.9 Violated in 0 structures by 0.00 A. Peak 373 from cnoeabs.peaks (4.96, 0.96, 41.65 ppm; 5.18 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 15 + HB2 LEU 15 OK 100 100 100 100 2.6-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 374 from cnoeabs.peaks (0.96, 0.96, 41.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 15 + HB2 LEU 15 OK 100 100 - 100 Peak 375 from cnoeabs.peaks (1.23, 0.96, 41.65 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 15 + HB2 LEU 15 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 23 - HB2 LEU 15 far 0 100 0 - 6.9-8.4 Violated in 0 structures by 0.00 A. Peak 376 from cnoeabs.peaks (0.84, 0.96, 41.65 ppm; 4.00 A): 3 out of 10 assignments used, quality = 1.00: * HG LEU 15 + HB2 LEU 15 OK 100 100 100 100 2.3-3.0 3.0=100 QD2 LEU 17 + HB2 LEU 15 OK 99 100 100 99 4.5-5.4 2.1/11249=38...(27) QD1 LEU 17 + HB2 LEU 15 OK 99 100 100 99 3.9-5.5 2.1/11249=38, 391/1.8=37...(27) QG2 ILE 23 - HB2 LEU 15 poor 15 61 25 - 5.3-6.1 QD1 LEU 109 - HB2 LEU 15 far 0 100 0 - 6.3-16.6 QD1 LEU 12 - HB2 LEU 15 far 0 100 0 - 7.2-8.6 QD1 LEU 51 - HB2 LEU 15 far 0 96 0 - 7.5-10.8 QG1 VAL 103 - HB2 LEU 15 far 0 77 0 - 7.6-10.2 QG2 VAL 25 - HB2 LEU 15 far 0 100 0 - 9.5-10.7 QG2 VAL 102 - HB2 LEU 15 far 0 100 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 377 from cnoeabs.peaks (0.12, 0.96, 41.65 ppm; 3.94 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 15 + HB2 LEU 15 OK 100 100 100 100 2.0-3.2 3.1=100 QB ALA 22 + HB2 LEU 15 OK 99 99 100 100 2.4-3.4 8127=66, 8125/3.1=62...(17) Violated in 0 structures by 0.00 A. Peak 378 from cnoeabs.peaks (0.44, 0.96, 41.65 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 15 + HB2 LEU 15 OK 100 100 100 100 2.2-3.2 3.1=100 QD2 LEU 51 - HB2 LEU 15 far 0 65 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 380 from cnoeabs.peaks (8.89, 1.23, 41.65 ppm; 5.28 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 15 + HB3 LEU 15 OK 100 100 100 100 2.8-3.5 4.0=100 H SER 105 + HB3 LEU 15 OK 62 79 85 92 6.1-7.1 10249/2.9=45...(7) H ALA 24 - HB3 LEU 15 far 0 82 0 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 381 from cnoeabs.peaks (4.96, 1.23, 41.65 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 15 + HB3 LEU 15 OK 100 100 100 100 2.7-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 382 from cnoeabs.peaks (0.96, 1.23, 41.65 ppm; 3.75 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 15 + HB3 LEU 15 OK 100 100 100 100 1.8-1.8 1.8=100 QG1 VAL 14 + HB3 LEU 15 OK 75 99 100 76 4.4-5.2 363/4.0=28, 366/2.9=26...(11) QG1 VAL 76 - HB3 LEU 15 far 0 96 0 - 7.2-9.0 Violated in 0 structures by 0.00 A. Peak 383 from cnoeabs.peaks (1.23, 1.23, 41.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 15 + HB3 LEU 15 OK 100 100 - 100 Peak 384 from cnoeabs.peaks (0.84, 1.23, 41.65 ppm; 3.63 A): 3 out of 8 assignments used, quality = 1.00: * HG LEU 15 + HB3 LEU 15 OK 100 100 100 100 2.3-3.0 3.0=100 QD2 LEU 17 + HB3 LEU 15 OK 99 100 100 99 3.2-4.0 2.1/391=30, 10213=28...(27) QD1 LEU 17 + HB3 LEU 15 OK 98 100 100 98 2.8-4.7 391=37, 394/3.1=26...(27) QG2 ILE 23 - HB3 LEU 15 far 0 61 0 - 5.6-6.5 QD1 LEU 109 - HB3 LEU 15 far 0 100 0 - 6.0-16.6 QD1 LEU 51 - HB3 LEU 15 far 0 96 0 - 8.3-12.0 QD1 LEU 12 - HB3 LEU 15 far 0 100 0 - 8.4-9.7 QG1 VAL 103 - HB3 LEU 15 far 0 77 0 - 8.7-11.4 Violated in 0 structures by 0.00 A. Peak 385 from cnoeabs.peaks (0.12, 1.23, 41.65 ppm; 3.54 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 15 + HB3 LEU 15 OK 100 100 100 100 2.1-3.2 3.1=100 QB ALA 22 + HB3 LEU 15 OK 98 99 100 99 1.9-3.2 8128=62, 8127/1.8=53...(17) Violated in 0 structures by 0.00 A. Peak 386 from cnoeabs.peaks (0.44, 1.23, 41.65 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 15 + HB3 LEU 15 OK 100 100 100 100 2.0-3.2 3.1=100 QD2 LEU 51 - HB3 LEU 15 far 0 65 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 389 from cnoeabs.peaks (4.96, 0.84, 25.81 ppm; 5.67 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 15 + HG LEU 15 OK 100 100 100 100 2.1-3.7 4.3=100 HA LEU 15 + QD1 LEU 17 OK 99 100 100 100 5.2-6.7 ~11249=54, 2.9/391=47...(15) Violated in 0 structures by 0.00 A. Peak 390 from cnoeabs.peaks (0.96, 0.84, 25.81 ppm; 3.09 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LEU 15 + HG LEU 15 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 15 + QD1 LEU 17 OK 37 100 40 93 3.9-5.5 1.8/391=21, 3.1/394=19...(27) QG1 VAL 14 - HG LEU 15 far 0 99 0 - 5.2-6.4 QG1 VAL 14 - QD1 LEU 17 far 0 99 0 - 5.3-6.5 QG1 VAL 76 - QD1 LEU 17 far 0 95 0 - 7.4-9.5 QG1 VAL 76 - HG LEU 15 far 0 96 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 391 from cnoeabs.peaks (1.23, 0.84, 25.81 ppm; 4.01 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LEU 15 + HG LEU 15 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 15 + QD1 LEU 17 OK 99 100 100 99 2.8-4.7 384=33, ~11249=32...(27) HG13 ILE 23 - QD1 LEU 17 far 0 100 0 - 6.7-8.8 HD2 LYS 84 - QD1 LEU 17 far 0 86 0 - 8.3-10.9 HG2 LYS 84 - QD1 LEU 17 far 0 92 0 - 8.6-12.5 HG13 ILE 23 - HG LEU 15 far 0 100 0 - 9.4-10.7 HB2 LEU 83 - QD1 LEU 17 far 0 97 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 392 from cnoeabs.peaks (0.84, 0.84, 25.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 15 + HG LEU 15 OK 100 100 - 100 QD1 LEU 17 + QD1 LEU 17 OK 99 99 - 100 Peak 393 from cnoeabs.peaks (0.12, 0.84, 25.81 ppm; 3.22 A): 4 out of 4 assignments used, quality = 1.00: * QD1 LEU 15 + HG LEU 15 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 22 + QD1 LEU 17 OK 88 99 100 90 1.9-3.4 8126=35, 10210/2.1=25...(19) QD1 LEU 15 + QD1 LEU 17 OK 72 100 75 97 2.4-5.9 10210/2.1=27, 2.1/394=27...(29) QB ALA 22 + HG LEU 15 OK 61 99 65 94 3.6-5.4 8125/2.1=53, 8127/3.0=33...(16) Violated in 0 structures by 0.00 A. Peak 394 from cnoeabs.peaks (0.44, 0.84, 25.81 ppm; 3.47 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 15 + HG LEU 15 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 15 + QD1 LEU 17 OK 83 100 85 98 3.0-5.6 11251/2.1=44, 408/2.1=24...(28) QD2 LEU 51 - QD1 LEU 17 far 0 65 0 - 8.8-11.2 QD2 LEU 51 - HG LEU 15 far 0 65 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 396 from cnoeabs.peaks (8.89, 0.12, 23.78 ppm; 4.86 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 15 + QD1 LEU 15 OK 100 100 100 100 2.8-4.5 4.8=100 H SER 105 + QD1 LEU 15 OK 67 79 90 94 3.3-6.4 404/2.1=35, 3.9/8535=33...(10) H ALA 24 - QD1 LEU 15 far 12 82 15 - 5.0-8.5 Violated in 0 structures by 0.00 A. Peak 397 from cnoeabs.peaks (4.96, 0.12, 23.78 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 15 + QD1 LEU 15 OK 100 100 100 100 2.0-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 398 from cnoeabs.peaks (0.96, 0.12, 23.78 ppm; 3.60 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 15 + QD1 LEU 15 OK 100 100 100 100 2.0-3.2 3.1=100 QG1 VAL 14 + QD1 LEU 15 OK 30 99 40 75 4.5-5.8 382/3.1=22, 363/4.8=20...(13) QG1 VAL 76 - QD1 LEU 15 far 0 96 0 - 7.1-8.5 QG1 VAL 25 - QD1 LEU 15 far 0 94 0 - 8.2-11.5 Violated in 0 structures by 0.00 A. Peak 399 from cnoeabs.peaks (1.23, 0.12, 23.78 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 15 + QD1 LEU 15 OK 100 100 100 100 2.1-3.2 3.1=100 HG13 ILE 23 - QD1 LEU 15 far 0 100 0 - 6.3-9.4 Violated in 0 structures by 0.00 A. Peak 400 from cnoeabs.peaks (0.84, 0.12, 23.78 ppm; 2.99 A): 3 out of 11 assignments used, quality = 1.00: * HG LEU 15 + QD1 LEU 15 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 17 + QD1 LEU 15 OK 84 100 90 93 1.9-5.3 10210=27, ~11251=20...(29) QD1 LEU 17 + QD1 LEU 15 OK 66 100 70 94 2.4-5.9 2.1/10210=23, 394/2.1=23...(29) QD1 LEU 109 - QD1 LEU 15 far 5 100 5 - 3.7-12.6 QG2 ILE 23 - QD1 LEU 15 far 0 61 0 - 5.2-7.0 QG1 VAL 103 - QD1 LEU 15 far 0 77 0 - 5.7-10.1 QD1 LEU 51 - QD1 LEU 15 far 0 96 0 - 6.8-10.8 QD1 LEU 12 - QD1 LEU 15 far 0 100 0 - 6.8-9.3 QG2 VAL 25 - QD1 LEU 15 far 0 100 0 - 7.3-11.3 QG2 VAL 102 - QD1 LEU 15 far 0 100 0 - 8.7-10.4 QG2 ILE 11 - QD1 LEU 15 far 0 99 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 401 from cnoeabs.peaks (0.12, 0.12, 23.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 15 + QD1 LEU 15 OK 100 100 - 100 Peak 402 from cnoeabs.peaks (0.44, 0.12, 23.78 ppm; 2.84 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 15 + QD1 LEU 15 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 51 - QD1 LEU 15 far 0 65 0 - 7.5-10.1 Violated in 0 structures by 0.00 A. Peak 404 from cnoeabs.peaks (8.89, 0.44, 23.32 ppm; 4.14 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 15 + QD2 LEU 15 OK 100 100 100 100 3.3-4.5 3.0/405=72, 4.8=65...(11) H SER 105 + QD2 LEU 15 OK 64 79 90 90 3.4-5.7 3.9/10251=33...(11) H ALA 24 - QD2 LEU 15 far 0 82 0 - 6.0-8.6 H TRP 80 - HG3 LYS 98 far 0 36 0 - 6.8-10.5 Violated in 6 structures by 0.02 A. Peak 405 from cnoeabs.peaks (4.96, 0.44, 23.32 ppm; 3.51 A): 1 out of 1 assignment used, quality = 0.98: * HA LEU 15 + QD2 LEU 15 OK 98 100 100 98 1.9-3.8 370=91, 3.6/411=35...(13) Violated in 1 structures by 0.01 A. Peak 406 from cnoeabs.peaks (0.96, 0.44, 23.32 ppm; 3.10 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 15 + QD2 LEU 15 OK 100 100 100 100 2.2-3.2 3.1=100 QG1 VAL 14 - QD2 LEU 15 far 15 99 15 - 4.5-5.8 QG1 VAL 76 - HG3 LYS 98 far 0 33 0 - 5.9-8.3 QG1 VAL 14 - HG3 LYS 98 far 0 36 0 - 6.8-9.7 QG1 VAL 76 - QD2 LEU 15 far 0 96 0 - 7.1-9.0 QG1 VAL 25 - QD2 LEU 15 far 0 94 0 - 9.0-11.8 Violated in 10 structures by 0.03 A. Peak 407 from cnoeabs.peaks (1.23, 0.44, 23.32 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 15 + QD2 LEU 15 OK 100 100 100 100 2.0-3.2 3.1=100 HG2 LYS 88 - HG3 LYS 98 far 0 26 0 - 7.6-12.6 HB2 LEU 83 - HG3 LYS 98 far 0 35 0 - 8.0-12.1 HG13 ILE 23 - QD2 LEU 15 far 0 100 0 - 8.1-9.6 Violated in 0 structures by 0.00 A. Peak 408 from cnoeabs.peaks (0.84, 0.44, 23.32 ppm; 2.75 A): 4 out of 13 assignments used, quality = 1.00: * HG LEU 15 + QD2 LEU 15 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 17 + QD2 LEU 15 OK 70 100 80 87 2.1-4.9 2.1/11251=24, 2.1/394=19...(24) QD1 LEU 17 + QD2 LEU 15 OK 53 100 60 89 3.0-5.6 2.1/11251=24, 394=23...(25) HD2 LYS 98 + HG3 LYS 98 OK 25 27 100 93 2.3-3.0 3.0=81, 2738/3.0=18...(13) QD1 LEU 109 - QD2 LEU 15 far 5 100 5 - 3.4-12.4 QG1 VAL 103 - QD2 LEU 15 far 0 77 0 - 5.9-10.1 QG2 ILE 23 - QD2 LEU 15 far 0 61 0 - 6.0-7.1 QG2 VAL 102 - HG3 LYS 98 far 0 38 0 - 7.3-8.5 QD1 LEU 12 - QD2 LEU 15 far 0 100 0 - 7.5-9.5 QD1 LEU 51 - QD2 LEU 15 far 0 96 0 - 7.8-11.6 QG2 VAL 102 - QD2 LEU 15 far 0 100 0 - 8.8-10.5 QG2 VAL 25 - QD2 LEU 15 far 0 100 0 - 8.8-11.2 QG2 ILE 11 - QD2 LEU 15 far 0 99 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 409 from cnoeabs.peaks (0.12, 0.44, 23.32 ppm; 2.65 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 15 + QD2 LEU 15 OK 100 100 100 100 1.9-2.1 2.1=100 QB ALA 22 + QD2 LEU 15 OK 30 99 35 88 3.4-4.7 8125=38, 8127/3.1=21...(20) Violated in 0 structures by 0.00 A. Peak 410 from cnoeabs.peaks (0.44, 0.44, 23.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 15 + QD2 LEU 15 OK 100 100 - 100 HG3 LYS 98 + HG3 LYS 98 OK 21 21 - 100 Peak 411 from cnoeabs.peaks (9.17, 0.44, 23.32 ppm; 4.40 A): 1 out of 3 assignments used, quality = 0.99: * H TRP 16 + QD2 LEU 15 OK 99 100 100 99 2.2-4.5 4.9=71, 3.6/405=69...(14) HE1 TRP 80 - QD2 LEU 15 far 0 81 0 - 6.4-11.4 H LEU 12 - QD2 LEU 15 far 0 97 0 - 9.8-12.2 Violated in 2 structures by 0.01 A. Peak 412 from cnoeabs.peaks (9.17, 4.71, 56.06 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * H TRP 16 + HA TRP 16 OK 100 100 100 100 2.9-2.9 2.9=100 HE1 TRP 80 - HA TRP 16 poor 16 81 40 49 4.1-9.2 11124/3.6=30...(3) Violated in 0 structures by 0.00 A. Peak 413 from cnoeabs.peaks (4.71, 4.71, 56.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA TRP 16 + HA TRP 16 OK 100 100 - 100 HA HIS 7 + HA HIS 7 OK 55 55 - 100 Peak 414 from cnoeabs.peaks (3.13, 4.71, 56.06 ppm; 3.46 A): 2 out of 3 assignments used, quality = 1.00: * HB2 TRP 16 + HA TRP 16 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 HIS 7 + HA HIS 7 OK 49 49 100 100 2.8-3.0 3.0=100 HB3 TRP 42 - HA TRP 16 far 0 71 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 415 from cnoeabs.peaks (3.78, 4.71, 56.06 ppm; 5.60 A): 1 out of 6 assignments used, quality = 1.00: * HB3 TRP 16 + HA TRP 16 OK 100 100 100 100 2.6-3.0 3.0=100 HA TRP 80 - HA TRP 16 poor 20 100 20 - 6.8-8.0 HB3 SER 105 - HA TRP 16 far 0 70 0 - 7.2-8.7 HB2 SER 105 - HA TRP 16 far 0 71 0 - 7.5-9.9 HB2 PHE 79 - HA TRP 16 far 0 99 0 - 9.0-12.2 HA LYS 84 - HA TRP 16 far 0 82 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 421 from cnoeabs.peaks (6.92, 4.71, 56.06 ppm; 4.04 A): 2 out of 6 assignments used, quality = 1.00: * H LEU 17 + HA TRP 16 OK 100 100 100 100 2.1-2.2 3.6=100 HD2 HIS 7 + HA HIS 7 OK 39 45 100 87 2.1-4.6 4.6=69, 4.0/73=34...(5) QD PHE 41 - HA TRP 16 far 0 91 0 - 7.9-9.8 HD22 ASN 108 - HA TRP 16 far 0 71 0 - 7.9-21.0 HZ PHE 99 - HA TRP 16 far 0 99 0 - 8.7-12.8 HE22 GLN 19 - HA TRP 16 far 0 97 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 422 from cnoeabs.peaks (9.17, 3.13, 29.83 ppm; 5.05 A): 1 out of 2 assignments used, quality = 1.00: * H TRP 16 + HB2 TRP 16 OK 100 100 100 100 2.2-3.6 4.0=100 HE1 TRP 80 - HB2 TRP 16 poor 15 81 30 61 5.8-12.0 11124/4.3=44...(4) Violated in 0 structures by 0.00 A. Peak 423 from cnoeabs.peaks (4.71, 3.13, 29.83 ppm; 6.00 A): 1 out of 3 assignments used, quality = 1.00: * HA TRP 16 + HB2 TRP 16 OK 100 100 100 100 2.5-3.0 3.0=100 HA ASN 108 - HB2 TRP 16 far 9 91 10 - 6.8-17.5 HA ILE 90 - HB2 TRP 16 lone 1 79 35 2 5.3-9.2 Violated in 0 structures by 0.00 A. Peak 424 from cnoeabs.peaks (3.13, 3.13, 29.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 16 + HB2 TRP 16 OK 100 100 - 100 Peak 425 from cnoeabs.peaks (3.78, 3.13, 29.83 ppm; 3.97 A): 1 out of 6 assignments used, quality = 1.00: * HB3 TRP 16 + HB2 TRP 16 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 SER 105 - HB2 TRP 16 far 0 70 0 - 6.6-9.5 HB2 SER 105 - HB2 TRP 16 far 0 71 0 - 6.8-10.7 HA TRP 80 - HB2 TRP 16 far 0 100 0 - 7.6-9.7 HA LYS 84 - HB2 TRP 16 far 0 82 0 - 9.1-13.3 HB2 PHE 79 - HB2 TRP 16 far 0 99 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 426 from cnoeabs.peaks (7.16, 3.13, 29.83 ppm; 4.25 A): 2 out of 2 assignments used, quality = 1.00: * HD1 TRP 16 + HB2 TRP 16 OK 100 100 100 100 2.6-3.8 3.9=100 QD PHE 104 + HB2 TRP 16 OK 48 95 55 92 3.2-7.4 ~8838=45, 436/1.8=32...(11) Violated in 0 structures by 0.00 A. Peak 427 from cnoeabs.peaks (7.68, 3.13, 29.83 ppm; 6.00 A): 1 out of 5 assignments used, quality = 1.00: * HE3 TRP 16 + HB2 TRP 16 OK 100 100 100 100 2.7-4.2 4.2=100 H GLU 94 - HB2 TRP 16 far 7 70 10 - 7.2-11.8 HD21 ASN 108 - HB2 TRP 16 far 3 59 5 - 6.6-19.7 QD PHE 79 - HB2 TRP 16 far 0 100 0 - 8.1-11.6 H LYS 84 - HB2 TRP 16 far 0 90 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 432 from cnoeabs.peaks (9.17, 3.78, 29.83 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: * H TRP 16 + HB3 TRP 16 OK 100 100 100 100 2.1-3.0 4.0=100 HE1 TRP 80 - HB3 TRP 16 far 4 81 5 - 6.0-11.9 Violated in 0 structures by 0.00 A. Peak 433 from cnoeabs.peaks (4.71, 3.78, 29.83 ppm; 5.02 A): 1 out of 3 assignments used, quality = 1.00: * HA TRP 16 + HB3 TRP 16 OK 100 100 100 100 2.6-3.0 3.0=100 HA ILE 90 - HB3 TRP 16 far 12 79 15 - 5.5-9.9 HA ASN 108 - HB3 TRP 16 far 0 91 0 - 6.7-16.9 Violated in 0 structures by 0.00 A. Peak 434 from cnoeabs.peaks (3.13, 3.78, 29.83 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 16 + HB3 TRP 16 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 99 - HB3 TRP 16 far 0 95 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 435 from cnoeabs.peaks (3.78, 3.78, 29.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 16 + HB3 TRP 16 OK 100 100 - 100 Peak 436 from cnoeabs.peaks (7.16, 3.78, 29.83 ppm; 4.20 A): 2 out of 2 assignments used, quality = 1.00: * HD1 TRP 16 + HB3 TRP 16 OK 100 100 100 100 2.5-3.8 3.9=100 QD PHE 104 + HB3 TRP 16 OK 70 95 80 93 2.6-7.0 2.2/8838=60, 10867=27...(10) Violated in 0 structures by 0.00 A. Peak 437 from cnoeabs.peaks (7.68, 3.78, 29.83 ppm; 4.54 A): 1 out of 4 assignments used, quality = 1.00: * HE3 TRP 16 + HB3 TRP 16 OK 100 100 100 100 2.5-4.2 4.2=100 H GLU 94 - HB3 TRP 16 far 0 70 0 - 7.0-11.2 HD21 ASN 108 - HB3 TRP 16 far 0 59 0 - 7.1-19.2 QD PHE 79 - HB3 TRP 16 far 0 100 0 - 8.1-11.0 Violated in 0 structures by 0.00 A. Peak 442 from cnoeabs.peaks (6.92, 5.05, 52.91 ppm; 4.75 A): 1 out of 6 assignments used, quality = 1.00: * H LEU 17 + HA LEU 17 OK 100 100 100 100 2.8-2.9 3.0=100 QD PHE 41 - HA LEU 17 far 0 91 0 - 6.6-8.4 HE22 GLN 19 - HA LEU 17 far 0 97 0 - 6.7-9.9 HD22 ASN 108 - HA LEU 17 far 0 71 0 - 7.0-21.6 HE21 GLN 72 - HA GLN 27 far 0 31 0 - 9.5-11.7 HD2 HIS 7 - HA GLN 27 far 0 32 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 443 from cnoeabs.peaks (5.05, 5.05, 52.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 17 + HA LEU 17 OK 100 100 - 100 HA GLN 27 + HA GLN 27 OK 41 41 - 100 Peak 444 from cnoeabs.peaks (1.86, 5.05, 52.91 ppm; 3.64 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 17 + HA LEU 17 OK 100 100 100 100 2.5-2.7 3.0=100 HB3 GLU 110 - HA LEU 17 far 0 77 0 - 6.7-24.0 HB2 GLN 89 - HA LEU 17 far 0 100 0 - 6.8-13.7 HB2 GLU 110 - HA LEU 17 far 0 73 0 - 7.8-25.7 HB VAL 103 - HA GLN 27 far 0 53 0 - 9.4-10.6 HB3 LEU 12 - HA GLN 27 far 0 56 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 445 from cnoeabs.peaks (2.36, 5.05, 52.91 ppm; 4.62 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 17 + HA LEU 17 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 ASP 26 + HA GLN 27 OK 28 29 100 98 4.3-4.8 ~6322=43, ~687=41...(18) HB2 PHE 41 - HA LEU 17 far 0 91 0 - 6.3-11.7 HG3 GLN 19 - HA LEU 17 far 0 75 0 - 7.0-9.4 Violated in 0 structures by 0.00 A. Peak 446 from cnoeabs.peaks (1.38, 5.05, 52.91 ppm; 3.95 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 17 + HA LEU 17 OK 100 100 100 100 2.7-3.3 2.1/483=85, 4.3=79...(12) HG13 ILE 11 + HA GLN 27 OK 24 27 100 88 3.6-4.6 5.0/8065=35, 8742/3.6=26...(13) HD3 LYS 58 - HA GLN 27 far 0 45 0 - 7.3-9.6 HG3 LYS 84 - HA LEU 17 far 0 99 0 - 9.1-14.3 HD3 LYS 84 - HA LEU 17 far 0 98 0 - 9.7-15.0 HB2 LYS 88 - HA LEU 17 far 0 99 0 - 9.9-15.7 Violated in 0 structures by 0.00 A. Peak 447 from cnoeabs.peaks (0.84, 5.05, 52.91 ppm; 3.11 A): 2 out of 13 assignments used, quality = 1.00: QD2 LEU 17 + HA LEU 17 OK 98 100 100 99 1.9-2.5 483=86, 2.1/475=43...(16) * QD1 LEU 17 + HA LEU 17 OK 96 100 100 96 3.8-3.9 2.1/483=59, 475=49...(14) QG2 VAL 25 - HA GLN 27 far 0 53 0 - 4.8-6.5 HG LEU 15 - HA LEU 17 far 0 100 0 - 5.0-7.3 QG2 ILE 11 - HA GLN 27 far 0 51 0 - 5.8-6.5 QD1 LEU 109 - HA LEU 17 far 0 100 0 - 6.1-17.2 QG1 VAL 103 - HA GLN 27 far 0 31 0 - 6.9-9.3 QG2 VAL 6 - HA GLN 27 far 0 56 0 - 7.3-10.2 QG1 VAL 6 - HA GLN 27 far 0 55 0 - 7.3-10.7 QD1 LEU 51 - HA GLN 27 far 0 46 0 - 7.4-10.7 QD1 LEU 12 - HA GLN 27 far 0 54 0 - 8.7-9.3 QG2 ILE 23 - HA LEU 17 far 0 71 0 - 8.8-9.3 QD1 LEU 109 - HA GLN 27 far 0 55 0 - 9.8-22.6 Violated in 0 structures by 0.00 A. Peak 448 from cnoeabs.peaks (0.84, 5.05, 52.91 ppm; 3.11 A): 2 out of 13 assignments used, quality = 1.00: * QD2 LEU 17 + HA LEU 17 OK 99 100 100 99 1.9-2.5 483=86, 2.1/475=43...(16) QD1 LEU 17 + HA LEU 17 OK 95 100 100 96 3.8-3.9 2.1/483=59, 475=48...(14) QG2 VAL 25 - HA GLN 27 far 0 56 0 - 4.8-6.5 HG LEU 15 - HA LEU 17 far 0 100 0 - 5.0-7.3 QG2 ILE 11 - HA GLN 27 far 0 54 0 - 5.8-6.5 QD1 LEU 109 - HA LEU 17 far 0 100 0 - 6.1-17.2 QG1 VAL 103 - HA GLN 27 far 0 39 0 - 6.9-9.3 QG2 VAL 6 - HA GLN 27 far 0 55 0 - 7.3-10.2 QG1 VAL 6 - HA GLN 27 far 0 56 0 - 7.3-10.7 QD1 LEU 51 - HA GLN 27 far 0 51 0 - 7.4-10.7 QD1 LEU 12 - HA GLN 27 far 0 56 0 - 8.7-9.3 QG2 ILE 23 - HA LEU 17 far 0 57 0 - 8.8-9.3 QD1 LEU 109 - HA GLN 27 far 0 56 0 - 9.8-22.6 Violated in 0 structures by 0.00 A. Peak 449 from cnoeabs.peaks (8.40, 5.05, 52.91 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 18 + HA LEU 17 OK 100 100 100 100 2.4-2.7 3.6=100 H VAL 103 - HA GLN 27 far 0 40 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 451 from cnoeabs.peaks (5.05, 1.86, 42.84 ppm; 4.08 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 17 + HB2 LEU 17 OK 100 100 100 100 2.5-2.7 3.0=100 HA GLN 27 - HB3 LEU 12 far 0 68 0 - 9.6-9.9 HA PHE 40 - HB2 LEU 17 far 0 85 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 452 from cnoeabs.peaks (1.86, 1.86, 42.84 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 17 + HB2 LEU 17 OK 100 100 - 100 HB3 LEU 12 + HB3 LEU 12 OK 88 88 - 100 Peak 453 from cnoeabs.peaks (2.36, 1.86, 42.84 ppm; 3.76 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 17 + HB2 LEU 17 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 41 - HB2 LEU 17 far 5 91 5 - 5.1-10.1 HG3 GLN 19 - HB2 LEU 17 far 0 75 0 - 5.4-8.1 HB2 GLU 101 - HB3 LEU 12 far 0 87 0 - 5.7-7.4 HB2 PRO 100 - HB3 LEU 12 far 0 87 0 - 7.9-11.0 HB3 ASP 26 - HB3 LEU 12 far 0 50 0 - 8.2-8.8 HG2 GLU 75 - HB3 LEU 12 far 0 85 0 - 8.6-11.2 Violated in 0 structures by 0.00 A. Peak 454 from cnoeabs.peaks (1.38, 1.86, 42.84 ppm; 4.30 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 17 + HB2 LEU 17 OK 100 100 100 100 3.0-3.0 3.0=100 HG13 ILE 11 - HB3 LEU 12 far 0 47 0 - 6.6-7.1 HG3 LYS 84 - HB2 LEU 17 far 0 99 0 - 8.6-13.3 HD3 LYS 84 - HB2 LEU 17 far 0 98 0 - 9.2-13.9 Violated in 0 structures by 0.00 A. Peak 455 from cnoeabs.peaks (0.84, 1.86, 42.84 ppm; 3.00 A): 6 out of 12 assignments used, quality = 1.00: * QD1 LEU 17 + HB2 LEU 17 OK 97 100 100 97 2.2-2.7 3.1=88, 475/3.0=33...(10) QD2 LEU 17 + HB2 LEU 17 OK 97 100 100 98 2.1-2.4 3.1=88, 483/3.0=43...(12) QG2 VAL 102 + HB3 LEU 12 OK 84 88 100 95 3.1-3.8 10212/3.1=44...(23) QD1 LEU 12 + HB3 LEU 12 OK 84 86 100 98 3.0-3.1 3.1=90, 227/1.8=40...(18) QG2 ILE 11 + HB3 LEU 12 OK 55 82 80 84 3.9-4.9 8055=33, 168/3.9=31...(10) QG2 VAL 25 + HB3 LEU 12 OK 49 85 70 82 3.7-6.9 227/1.8=32, 228=25...(18) QG1 VAL 103 - HB3 LEU 12 far 8 54 15 - 4.0-6.8 QG2 ILE 23 - HB3 LEU 12 far 0 57 0 - 5.4-6.3 QD1 LEU 51 - HB3 LEU 12 far 0 75 0 - 5.8-7.1 HG LEU 15 - HB2 LEU 17 far 0 100 0 - 6.5-8.8 QD1 LEU 109 - HB2 LEU 17 far 0 100 0 - 7.9-19.1 QG2 ILE 23 - HB2 LEU 17 far 0 71 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 456 from cnoeabs.peaks (0.84, 1.86, 42.84 ppm; 3.00 A): 6 out of 12 assignments used, quality = 1.00: * QD2 LEU 17 + HB2 LEU 17 OK 98 100 100 98 2.1-2.4 3.1=88, 483/3.0=43...(12) QD1 LEU 17 + HB2 LEU 17 OK 97 100 100 97 2.2-2.7 3.1=88, 475/3.0=33...(10) QD1 LEU 12 + HB3 LEU 12 OK 87 88 100 98 3.0-3.1 3.1=90, 227/1.8=40...(19) QG2 VAL 102 + HB3 LEU 12 OK 84 88 100 95 3.1-3.8 10212/3.1=44...(23) QG2 ILE 11 + HB3 LEU 12 OK 59 87 80 85 3.9-4.9 8055=34, 168/3.9=32...(10) QG2 VAL 25 + HB3 LEU 12 OK 51 88 70 83 3.7-6.9 227/1.8=32, 228=26...(18) QG1 VAL 103 - HB3 LEU 12 far 10 65 15 - 4.0-6.8 QG2 ILE 23 - HB3 LEU 12 far 0 45 0 - 5.4-6.3 QD1 LEU 51 - HB3 LEU 12 far 0 83 0 - 5.8-7.1 HG LEU 15 - HB2 LEU 17 far 0 100 0 - 6.5-8.8 QD1 LEU 109 - HB2 LEU 17 far 0 100 0 - 7.9-19.1 QG2 ILE 23 - HB2 LEU 17 far 0 57 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 457 from cnoeabs.peaks (8.40, 1.86, 42.84 ppm; 4.66 A): 3 out of 3 assignments used, quality = 1.00: * H ASP 18 + HB2 LEU 17 OK 100 100 100 100 1.9-2.3 4.6=100 H ALA 73 + HB3 LEU 12 OK 77 77 100 100 4.6-5.0 8488/3.1=77, 8081/3.1=47...(28) H VAL 103 + HB3 LEU 12 OK 58 67 100 87 3.6-4.1 3.5/11265=42, 7288=37...(9) Violated in 0 structures by 0.00 A. Peak 459 from cnoeabs.peaks (5.05, 2.36, 42.84 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 17 + HB3 LEU 17 OK 100 100 100 100 3.0-3.0 3.0=100 HA PHE 40 - HB3 LEU 17 far 0 85 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 460 from cnoeabs.peaks (1.86, 2.36, 42.84 ppm; 3.80 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 17 + HB3 LEU 17 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 89 - HB3 LEU 17 far 0 100 0 - 7.2-15.2 HB3 ARG 44 - HB3 LEU 17 far 0 84 0 - 7.8-11.9 HB3 GLU 110 - HB3 LEU 17 far 0 77 0 - 8.3-24.8 HB2 GLU 110 - HB3 LEU 17 far 0 73 0 - 9.7-26.5 Violated in 0 structures by 0.00 A. Peak 461 from cnoeabs.peaks (2.36, 2.36, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 17 + HB3 LEU 17 OK 100 100 - 100 Peak 462 from cnoeabs.peaks (1.38, 2.36, 42.84 ppm; 4.28 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 17 + HB3 LEU 17 OK 100 100 100 100 2.4-2.7 3.0=100 HG3 LYS 84 - HB3 LEU 17 far 0 99 0 - 8.2-12.3 HD3 LYS 84 - HB3 LEU 17 far 0 98 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 463 from cnoeabs.peaks (0.84, 2.36, 42.84 ppm; 3.48 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 17 + HB3 LEU 17 OK 100 100 100 100 2.0-2.5 3.1=100 QD2 LEU 17 + HB3 LEU 17 OK 100 100 100 100 3.1-3.2 3.1=100 HG LEU 15 - HB3 LEU 17 far 0 100 0 - 5.8-8.2 QG2 ILE 23 - HB3 LEU 17 far 0 71 0 - 7.2-8.0 QD1 LEU 109 - HB3 LEU 17 far 0 100 0 - 8.2-19.3 HB2 LYS 84 - HB3 LEU 17 far 0 100 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 464 from cnoeabs.peaks (0.84, 2.36, 42.84 ppm; 3.48 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 17 + HB3 LEU 17 OK 100 100 100 100 3.1-3.2 3.1=100 QD1 LEU 17 + HB3 LEU 17 OK 100 100 100 100 2.0-2.5 3.1=100 HG LEU 15 - HB3 LEU 17 far 0 100 0 - 5.8-8.2 QG2 ILE 23 - HB3 LEU 17 far 0 57 0 - 7.2-8.0 QD1 LEU 109 - HB3 LEU 17 far 0 100 0 - 8.2-19.3 HB2 LYS 84 - HB3 LEU 17 far 0 100 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 465 from cnoeabs.peaks (8.40, 2.36, 42.84 ppm; 5.30 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 18 + HB3 LEU 17 OK 100 100 100 100 3.2-3.7 4.6=100 Violated in 0 structures by 0.00 A. Peak 466 from cnoeabs.peaks (6.92, 1.38, 26.78 ppm; 4.22 A): 2 out of 6 assignments used, quality = 1.00: * H LEU 17 + HG LEU 17 OK 100 100 100 100 2.7-3.3 6186=78, 3.0/446=54...(13) QD PHE 41 + HG LEU 17 OK 48 91 55 96 4.4-6.5 2.2/11145=48, ~11146=47...(12) HE22 GLN 19 - HG LEU 17 far 0 97 0 - 6.6-12.0 HE21 GLN 72 - HG13 ILE 11 far 0 27 0 - 7.1-9.8 HD22 ASN 108 - HG LEU 17 far 0 71 0 - 7.2-21.1 HD22 ASN 108 - HG13 ILE 11 far 0 29 0 - 8.2-23.7 Violated in 0 structures by 0.00 A. Peak 467 from cnoeabs.peaks (5.05, 1.38, 26.78 ppm; 4.18 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 17 + HG LEU 17 OK 100 100 100 100 2.7-3.3 4.3=94, 483/2.1=90...(12) HA GLN 27 + HG13 ILE 11 OK 30 35 100 84 3.6-4.6 8065/5.0=39, 446=19...(13) HA PRO 35 - HG13 ILE 11 far 0 48 0 - 5.9-6.9 HA PHE 40 - HG LEU 17 far 0 85 0 - 7.5-10.5 Violated in 0 structures by 0.00 A. Peak 468 from cnoeabs.peaks (1.86, 1.38, 26.78 ppm; 4.36 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 17 + HG LEU 17 OK 100 100 100 100 3.0-3.0 3.0=100 HB VAL 103 + HG13 ILE 11 OK 27 46 60 97 5.1-6.4 10311/2.1=67...(15) HB3 GLU 110 - HG LEU 17 far 0 77 0 - 6.1-23.1 HB3 LEU 12 - HG13 ILE 11 far 0 49 0 - 6.6-7.1 HB2 GLU 110 - HG LEU 17 far 0 73 0 - 7.5-24.7 HB2 GLN 89 - HG LEU 17 far 0 100 0 - 8.6-16.1 HB3 ARG 44 - HG LEU 17 far 0 84 0 - 8.8-12.1 Violated in 0 structures by 0.00 A. Peak 469 from cnoeabs.peaks (2.36, 1.38, 26.78 ppm; 4.03 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 17 + HG LEU 17 OK 100 100 100 100 2.4-2.7 3.0=100 HB3 ASP 26 + HG13 ILE 11 OK 25 25 100 100 2.0-2.5 ~8050=41, 8052/2.1=32...(29) HB2 PHE 41 - HG LEU 17 far 5 91 5 - 3.6-9.1 HG3 GLN 19 - HG LEU 17 far 0 75 0 - 8.3-11.0 HB2 GLU 101 - HG13 ILE 11 far 0 47 0 - 8.3-10.6 Violated in 0 structures by 0.00 A. Peak 470 from cnoeabs.peaks (1.38, 1.38, 26.78 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 17 + HG LEU 17 OK 100 100 - 100 HG13 ILE 11 + HG13 ILE 11 OK 23 23 - 100 Peak 471 from cnoeabs.peaks (0.84, 1.38, 26.78 ppm; 2.91 A): 4 out of 15 assignments used, quality = 1.00: * QD1 LEU 17 + HG LEU 17 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 17 + HG LEU 17 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 11 + HG13 ILE 11 OK 44 44 100 100 3.2-3.2 3.2=77, 167/2.1=68...(24) HG LEU 15 + HG LEU 17 OK 28 100 35 82 3.6-6.3 2.1/11251=28, 478=17...(17) QG1 VAL 103 - HG13 ILE 11 poor 8 27 30 - 3.7-5.8 QG2 VAL 25 - HG13 ILE 11 far 0 46 0 - 4.7-6.3 QD1 LEU 109 - HG LEU 17 far 0 100 0 - 6.7-17.3 QD1 LEU 12 - HG13 ILE 11 far 0 47 0 - 6.9-7.5 QG2 ILE 23 - HG LEU 17 far 0 71 0 - 7.0-7.8 QD1 LEU 51 - HG13 ILE 11 far 0 40 0 - 7.1-10.3 QG2 VAL 102 - HG13 ILE 11 far 0 49 0 - 8.3-9.0 QD1 LEU 109 - HG13 ILE 11 far 0 48 0 - 8.7-20.1 QD1 LEU 12 - HG LEU 17 far 0 99 0 - 9.8-11.4 QD1 LEU 51 - HG LEU 17 far 0 91 0 - 9.8-13.9 QG2 VAL 6 - HG13 ILE 11 far 0 49 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 472 from cnoeabs.peaks (0.84, 1.38, 26.78 ppm; 2.91 A): 4 out of 15 assignments used, quality = 1.00: * QD2 LEU 17 + HG LEU 17 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 17 + HG LEU 17 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 11 + HG13 ILE 11 OK 47 47 100 100 3.2-3.2 3.2=77, 167/2.1=70...(24) HG LEU 15 + HG LEU 17 OK 29 100 35 82 3.6-6.3 2.1/11251=28, 478=17...(17) QG1 VAL 103 - HG13 ILE 11 poor 10 33 30 - 3.7-5.8 QG2 VAL 25 - HG13 ILE 11 far 0 49 0 - 4.7-6.3 QD1 LEU 109 - HG LEU 17 far 0 100 0 - 6.7-17.3 QD1 LEU 12 - HG13 ILE 11 far 0 49 0 - 6.9-7.5 QG2 ILE 23 - HG LEU 17 far 0 57 0 - 7.0-7.8 QD1 LEU 51 - HG13 ILE 11 far 0 45 0 - 7.1-10.3 QG2 VAL 102 - HG13 ILE 11 far 0 49 0 - 8.3-9.0 QD1 LEU 109 - HG13 ILE 11 far 0 49 0 - 8.7-20.1 QD1 LEU 12 - HG LEU 17 far 0 100 0 - 9.8-11.4 QD1 LEU 51 - HG LEU 17 far 0 97 0 - 9.8-13.9 QG2 VAL 6 - HG13 ILE 11 far 0 48 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 473 from cnoeabs.peaks (8.40, 1.38, 26.78 ppm; 5.52 A): 2 out of 2 assignments used, quality = 0.99: * H ASP 18 + HG LEU 17 OK 99 100 100 99 4.4-4.7 3.6/446=70, 4.6/6186=65...(7) H VAL 103 + HG13 ILE 11 OK 26 34 95 81 6.0-7.4 3.9/10720=41...(6) Violated in 0 structures by 0.00 A. Peak 474 from cnoeabs.peaks (6.92, 0.84, 25.77 ppm; 3.57 A): 2 out of 7 assignments used, quality = 1.00: * H LEU 17 + QD1 LEU 17 OK 98 100 100 98 3.4-4.2 3.0/475=49, 6186/2.1=44...(19) QD PHE 41 + QD1 LEU 17 OK 87 91 100 95 1.9-3.9 2.2/11146=54...(18) HE22 GLN 19 - QD1 LEU 17 far 15 97 15 - 4.2-9.8 HD22 ASN 108 - HG LEU 15 far 7 70 10 - 3.7-16.0 H LEU 17 - HG LEU 15 far 0 100 0 - 5.3-7.2 QD PHE 41 - HG LEU 15 far 0 90 0 - 5.8-9.1 HD22 ASN 108 - QD1 LEU 17 far 0 71 0 - 6.8-19.0 Violated in 0 structures by 0.00 A. Peak 475 from cnoeabs.peaks (5.05, 0.84, 25.77 ppm; 3.96 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 17 + QD1 LEU 17 OK 100 100 100 100 3.8-3.9 4.0=97, 483/2.1=86...(15) HA LEU 17 - HG LEU 15 far 5 100 5 - 5.0-7.3 HA PHE 40 - QD1 LEU 17 far 0 85 0 - 5.5-8.1 HA PHE 40 - HG LEU 15 far 0 84 0 - 7.6-11.0 Violated in 0 structures by 0.00 A. Peak 476 from cnoeabs.peaks (1.86, 0.84, 25.77 ppm; 3.61 A): 1 out of 10 assignments used, quality = 1.00: * HB2 LEU 17 + QD1 LEU 17 OK 100 100 100 100 2.2-2.7 3.1=100 HB3 ARG 44 - QD1 LEU 17 far 0 84 0 - 5.3-8.4 HB3 GLU 110 - QD1 LEU 17 far 0 77 0 - 5.6-20.8 HB2 GLU 110 - QD1 LEU 17 far 0 73 0 - 6.1-22.2 HB3 GLU 110 - HG LEU 15 far 0 76 0 - 6.2-19.3 HB2 LEU 17 - HG LEU 15 far 0 100 0 - 6.5-8.8 HB2 GLU 110 - HG LEU 15 far 0 72 0 - 7.6-20.5 HB2 GLN 89 - QD1 LEU 17 far 0 100 0 - 8.4-14.8 HB VAL 103 - HG LEU 15 far 0 98 0 - 8.5-11.5 HB3 GLN 96 - HG LEU 15 far 0 96 0 - 9.6-17.9 Violated in 0 structures by 0.00 A. Peak 477 from cnoeabs.peaks (2.36, 0.84, 25.77 ppm; 3.49 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LEU 17 + QD1 LEU 17 OK 100 100 100 100 2.0-2.5 3.1=100 HB2 PHE 41 + QD1 LEU 17 OK 36 91 50 79 1.8-6.2 4.4/11146=30, 2.5/474=27...(12) HG3 GLN 19 - QD1 LEU 17 far 0 75 0 - 5.8-8.7 HB3 LEU 17 - HG LEU 15 far 0 100 0 - 5.8-8.2 HB2 PHE 41 - HG LEU 15 far 0 90 0 - 8.7-11.4 HG2 GLN 50 - QD1 LEU 17 far 0 81 0 - 9.1-13.9 HB2 GLN 81 - QD1 LEU 17 far 0 100 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 478 from cnoeabs.peaks (1.38, 0.84, 25.77 ppm; 3.22 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 17 + QD1 LEU 17 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 17 + HG LEU 15 OK 31 100 35 89 3.6-6.3 11251/2.1=36...(18) HG3 LYS 84 - QD1 LEU 17 far 0 99 0 - 8.8-12.1 HD3 LYS 84 - QD1 LEU 17 far 0 98 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 479 from cnoeabs.peaks (0.84, 0.84, 25.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 17 + QD1 LEU 17 OK 100 100 - 100 HG LEU 15 + HG LEU 15 OK 99 99 - 100 Peak 480 from cnoeabs.peaks (0.84, 0.84, 25.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG LEU 15 + HG LEU 15 OK 100 100 - 100 QD1 LEU 17 + QD1 LEU 17 OK 100 100 - 100 Reference assignment not found: QD2 LEU 17 - QD1 LEU 17 Peak 481 from cnoeabs.peaks (8.40, 0.84, 25.77 ppm; 5.20 A): 1 out of 4 assignments used, quality = 1.00: * H ASP 18 + QD1 LEU 17 OK 100 100 100 100 3.6-4.3 4.9=100 H ASP 18 - HG LEU 15 far 0 100 0 - 7.4-9.7 H TRP 48 - QD1 LEU 17 far 0 98 0 - 9.1-11.4 H VAL 103 - HG LEU 15 far 0 81 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 482 from cnoeabs.peaks (6.92, 0.84, 22.53 ppm; 4.21 A): 4 out of 6 assignments used, quality = 1.00: * H LEU 17 + QD2 LEU 17 OK 100 100 100 100 3.5-4.2 3.0/483=78, 4.8=68...(17) QD PHE 41 + QD2 LEU 17 OK 66 91 75 97 3.5-6.2 ~11146=47, 474/2.1=40...(16) HZ PHE 99 + QG2 VAL 102 OK 56 81 80 86 3.9-5.9 10984/10211=40...(10) HE21 GLN 72 + QG2 VAL 102 OK 44 50 100 88 4.0-5.6 4.5/9863=30, 3.5/9868=25...(10) HE22 GLN 19 - QD2 LEU 17 far 15 97 15 - 4.4-9.3 HD22 ASN 108 - QD2 LEU 17 far 4 71 5 - 5.2-17.4 Violated in 0 structures by 0.00 A. Peak 483 from cnoeabs.peaks (5.05, 0.84, 22.53 ppm; 3.27 A): 1 out of 2 assignments used, quality = 0.97: * HA LEU 17 + QD2 LEU 17 OK 97 100 100 97 1.9-2.5 4.0=54, 475/2.1=48...(17) HA PHE 40 - QD2 LEU 17 far 0 85 0 - 6.9-10.2 Violated in 0 structures by 0.00 A. Peak 484 from cnoeabs.peaks (1.86, 0.84, 22.53 ppm; 3.42 A): 3 out of 9 assignments used, quality = 1.00: * HB2 LEU 17 + QD2 LEU 17 OK 100 100 100 100 2.1-2.4 3.1=100 HB3 LEU 12 + QG2 VAL 102 OK 82 84 100 97 3.1-3.8 3.1/10212=39...(25) HB VAL 76 + QG2 VAL 102 OK 75 79 100 95 3.0-4.1 2.1/10211=50, ~8505=45...(13) HB3 GLU 110 - QD2 LEU 17 far 8 77 10 - 4.0-20.0 HB2 GLU 110 - QD2 LEU 17 far 0 73 0 - 5.2-21.4 HB VAL 103 - QG2 VAL 102 far 0 80 0 - 6.1-7.1 HB3 ARG 44 - QD2 LEU 17 far 0 84 0 - 6.8-10.9 HB2 GLN 89 - QD2 LEU 17 far 0 100 0 - 7.8-13.6 HB3 GLN 96 - QG2 VAL 102 far 0 78 0 - 8.2-11.4 Violated in 0 structures by 0.00 A. Peak 485 from cnoeabs.peaks (2.36, 0.84, 22.53 ppm; 3.97 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LEU 17 + QD2 LEU 17 OK 100 100 100 100 3.1-3.2 3.1=100 HB2 GLU 101 + QG2 VAL 102 OK 77 82 95 99 4.0-5.5 4.0/8525=47...(13) HB2 PHE 41 - QD2 LEU 17 far 9 91 10 - 4.1-8.6 HB2 PRO 100 - QG2 VAL 102 far 4 83 5 - 4.2-6.6 HG2 GLU 75 - QG2 VAL 102 far 4 80 5 - 5.4-7.3 HG3 GLN 19 - QD2 LEU 17 far 0 75 0 - 6.0-8.7 HB3 ASP 26 - QG2 VAL 102 far 0 47 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 486 from cnoeabs.peaks (1.38, 0.84, 22.53 ppm; 3.32 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 17 + QD2 LEU 17 OK 100 100 100 100 2.1-2.1 2.1=100 HG13 ILE 11 - QG2 VAL 102 far 0 43 0 - 8.3-9.0 HG3 LYS 84 - QD2 LEU 17 far 0 99 0 - 9.4-13.4 HG LEU 83 - QG2 VAL 102 far 0 55 0 - 9.6-10.9 HD3 LYS 84 - QD2 LEU 17 far 0 98 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 487 from cnoeabs.peaks (0.84, 0.84, 22.53 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 17 + QD2 LEU 17 OK 100 100 - 100 QG2 VAL 102 + QG2 VAL 102 OK 84 84 - 100 Reference assignment not found: QD1 LEU 17 - QD2 LEU 17 Peak 488 from cnoeabs.peaks (0.84, 0.84, 22.53 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 17 + QD2 LEU 17 OK 100 100 - 100 QG2 VAL 102 + QG2 VAL 102 OK 84 84 - 100 Peak 489 from cnoeabs.peaks (8.40, 0.84, 22.53 ppm; 4.16 A): 3 out of 4 assignments used, quality = 1.00: * H ASP 18 + QD2 LEU 17 OK 98 100 100 98 2.4-3.3 3.6/483=67, 4.9=62...(9) H ALA 73 + QG2 VAL 102 OK 71 72 100 98 3.9-5.0 8488/10212=45...(14) H VAL 103 + QG2 VAL 102 OK 62 63 100 99 4.0-4.4 4.3=90, 7285/2.1=60...(8) H TRP 48 - QG2 VAL 102 far 0 79 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 490 from cnoeabs.peaks (8.40, 4.55, 56.94 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 18 + HA ASP 18 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 491 from cnoeabs.peaks (4.55, 4.55, 56.94 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASP 18 + HA ASP 18 OK 100 100 - 100 HA ASP 65 + HA ASP 65 OK 95 95 - 100 Peak 492 from cnoeabs.peaks (2.75, 4.55, 56.94 ppm; 3.02 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ASP 18 + HA ASP 18 OK 100 100 100 100 2.7-2.9 3.0=100 HB3 ASP 18 + HA ASP 18 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 ASN 108 - HA ASP 18 far 0 73 0 - 8.1-25.5 Violated in 0 structures by 0.00 A. Peak 493 from cnoeabs.peaks (2.74, 4.55, 56.94 ppm; 3.02 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ASP 18 + HA ASP 18 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 ASP 18 + HA ASP 18 OK 100 100 100 100 2.7-2.9 3.0=100 HB2 ASN 108 - HA ASP 18 far 0 68 0 - 8.1-25.5 Violated in 0 structures by 0.00 A. Peak 495 from cnoeabs.peaks (8.40, 2.75, 41.20 ppm; 3.45 A): 2 out of 2 assignments used, quality = 0.99: * H ASP 18 + HB2 ASP 18 OK 94 100 100 94 2.1-2.5 3.9=69, 3.6/8853=40...(7) H ASP 18 + HB3 ASP 18 OK 91 100 100 91 2.9-3.3 3.9=69, 3.0/496=33...(9) Violated in 0 structures by 0.00 A. Peak 496 from cnoeabs.peaks (4.55, 2.75, 41.20 ppm; 2.74 A): 2 out of 2 assignments used, quality = 0.98: * HA ASP 18 + HB2 ASP 18 OK 86 100 100 86 2.7-2.9 3.0=75, 3.0/495=17...(6) HA ASP 18 + HB3 ASP 18 OK 83 100 100 83 2.8-3.0 3.0=75, 3.0/495=16...(6) Violated in 0 structures by 0.00 A. Peak 497 from cnoeabs.peaks (2.75, 2.75, 41.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ASP 18 + HB2 ASP 18 OK 100 100 - 100 HB3 ASP 18 + HB3 ASP 18 OK 100 100 - 100 Peak 498 from cnoeabs.peaks (2.74, 2.75, 41.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 ASP 18 + HB3 ASP 18 OK 100 100 - 100 HB2 ASP 18 + HB2 ASP 18 OK 100 100 - 100 Reference assignment not found: HB3 ASP 18 - HB2 ASP 18 Peak 500 from cnoeabs.peaks (8.40, 2.74, 41.20 ppm; 3.45 A): 2 out of 2 assignments used, quality = 0.99: H ASP 18 + HB2 ASP 18 OK 94 100 100 94 2.1-2.5 3.9=69, 3.6/8853=40...(7) * H ASP 18 + HB3 ASP 18 OK 91 100 100 91 2.9-3.3 3.9=69, 3.0/501=33...(9) Violated in 0 structures by 0.00 A. Peak 501 from cnoeabs.peaks (4.55, 2.74, 41.20 ppm; 2.74 A): 2 out of 2 assignments used, quality = 0.98: HA ASP 18 + HB2 ASP 18 OK 86 100 100 86 2.7-2.9 3.0=75, 3.0/500=17...(6) * HA ASP 18 + HB3 ASP 18 OK 83 100 100 83 2.8-3.0 3.0=75, 3.0/500=16...(6) Violated in 0 structures by 0.00 A. Peak 502 from cnoeabs.peaks (2.75, 2.74, 41.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 ASP 18 + HB3 ASP 18 OK 100 100 - 100 HB2 ASP 18 + HB2 ASP 18 OK 100 100 - 100 Reference assignment not found: HB2 ASP 18 - HB3 ASP 18 Peak 503 from cnoeabs.peaks (2.74, 2.74, 41.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASP 18 + HB3 ASP 18 OK 100 100 - 100 HB2 ASP 18 + HB2 ASP 18 OK 100 100 - 100 Peak 506 from cnoeabs.peaks (4.50, 4.50, 55.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 19 + HA GLN 19 OK 100 100 - 100 Peak 507 from cnoeabs.peaks (2.26, 4.50, 55.95 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLN 19 + HA GLN 19 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 GLN 89 - HA GLN 19 far 0 96 0 - 4.9-15.4 HG3 GLN 89 - HA GLN 19 far 0 84 0 - 5.9-15.4 Violated in 0 structures by 0.00 A. Peak 508 from cnoeabs.peaks (1.98, 4.50, 55.95 ppm; 3.47 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLN 19 + HA GLN 19 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLN 89 - HA GLN 19 far 0 84 0 - 6.5-14.9 HG13 ILE 90 - HA GLN 19 far 0 84 0 - 8.6-16.4 HB ILE 90 - HA GLN 19 far 0 100 0 - 8.9-17.1 Violated in 0 structures by 0.00 A. Peak 509 from cnoeabs.peaks (2.42, 4.50, 55.95 ppm; 3.33 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLN 19 + HA GLN 19 OK 99 100 100 99 2.4-3.9 3.8=70, 1.8/542=43...(17) HG3 GLN 19 + HA GLN 19 OK 74 75 100 99 2.4-3.9 3.8=70, 1.8/533=45...(17) HB3 ASN 20 - HA GLN 19 far 0 90 0 - 5.0-6.6 Violated in 0 structures by 0.00 A. Peak 510 from cnoeabs.peaks (2.39, 4.50, 55.95 ppm; 3.26 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLN 19 + HA GLN 19 OK 99 100 100 99 2.4-3.9 3.8=66, 1.8/533=43...(17) HG2 GLN 19 + HA GLN 19 OK 74 75 100 98 2.4-3.9 3.8=66, 1.8/542=42...(17) HB3 LEU 17 - HA GLN 19 far 0 75 0 - 5.4-7.4 HB2 PHE 41 - HA GLN 19 far 0 99 0 - 8.4-13.5 HB2 GLN 81 - HA GLN 19 far 0 63 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 513 from cnoeabs.peaks (7.31, 4.50, 55.95 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 20 + HA GLN 19 OK 100 100 100 100 3.1-3.6 3.6=100 HE3 TRP 80 - HA GLN 19 far 5 99 5 - 4.9-11.1 HE22 GLN 81 - HA GLN 19 far 0 90 0 - 7.2-14.6 Violated in 0 structures by 0.00 A. Peak 515 from cnoeabs.peaks (4.50, 2.26, 29.89 ppm; 3.25 A): 1 out of 8 assignments used, quality = 1.00: * HA GLN 19 + HB2 GLN 19 OK 100 100 100 100 2.4-3.0 3.0=100 HA LYS 88 - HB2 GLN 86 poor 20 100 20 - 4.4-5.7 HA GLN 89 - HB2 GLN 86 far 0 99 0 - 7.3-8.8 HA PRO 100 - HB2 GLU 75 far 0 79 0 - 8.9-12.4 HA GLN 89 - HB2 GLN 19 far 0 100 0 - 9.2-15.3 HA ASN 68 - HB2 GLU 75 far 0 75 0 - 9.3-11.3 HA ASN 68 - HB3 GLU 75 far 0 74 0 - 9.4-11.3 HA PRO 100 - HB3 GLU 75 far 0 79 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 516 from cnoeabs.peaks (2.26, 2.26, 29.89 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 GLN 19 + HB2 GLN 19 OK 100 100 - 100 HB2 GLN 86 + HB2 GLN 86 OK 100 100 - 100 HB2 GLU 75 + HB2 GLU 75 OK 78 78 - 100 HB3 GLU 75 + HB3 GLU 75 OK 77 77 - 100 Peak 517 from cnoeabs.peaks (1.98, 2.26, 29.89 ppm; 2.55 A): 1 out of 18 assignments used, quality = 1.00: * HB3 GLN 19 + HB2 GLN 19 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 72 - HB2 GLU 75 far 0 75 0 - 4.3-6.5 HB2 GLN 72 - HB3 GLU 75 far 0 75 0 - 4.5-6.4 HG3 PRO 100 - HB2 GLU 75 far 0 70 0 - 5.2-11.1 HB3 GLU 101 - HB2 GLU 75 far 0 50 0 - 5.7-10.2 HB3 GLU 101 - HB3 GLU 75 far 0 49 0 - 6.0-11.6 HG3 PRO 100 - HB3 GLU 75 far 0 69 0 - 6.2-11.0 HG2 PRO 100 - HB2 GLU 75 far 0 70 0 - 6.2-10.2 HB3 PRO 100 - HB2 GLU 75 far 0 73 0 - 7.3-12.7 HG2 PRO 100 - HB3 GLU 75 far 0 69 0 - 7.4-10.1 HG13 ILE 90 - HB2 GLN 86 far 0 83 0 - 7.9-13.3 HB3 PRO 100 - HB3 GLU 75 far 0 72 0 - 8.0-12.4 HB2 GLU 94 - HB2 GLN 86 far 0 100 0 - 8.4-19.2 HB ILE 90 - HB2 GLN 86 far 0 99 0 - 8.4-12.4 HB3 GLN 89 - HB2 GLN 86 far 0 83 0 - 8.5-10.4 HB3 GLN 89 - HB2 GLN 19 far 0 84 0 - 9.4-16.4 HB ILE 90 - HB2 GLN 19 far 0 100 0 - 9.6-18.1 HB3 LEU 70 - HB2 GLU 75 far 0 53 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 518 from cnoeabs.peaks (2.42, 2.26, 29.89 ppm; 2.73 A): 2 out of 9 assignments used, quality = 1.00: * HG2 GLN 19 + HB2 GLN 19 OK 98 100 100 98 2.4-3.0 3.0=75, 1.8/543=38...(20) HG3 GLN 19 + HB2 GLN 19 OK 73 75 100 98 2.4-3.0 3.0=75, 1.8/543=29...(18) HB3 ASN 20 - HB2 GLN 19 poor 17 90 35 54 3.7-6.0 4.1/6234=21, 3.5/8857=15...(8) HE3 LYS 98 - HB3 GLU 75 far 0 67 0 - 6.2-10.5 HE3 LYS 98 - HB2 GLU 75 far 0 68 0 - 6.2-10.3 HE2 LYS 98 - HB3 GLU 75 far 0 70 0 - 6.4-10.1 HE2 LYS 98 - HB2 GLU 75 far 0 71 0 - 6.7-10.3 HE2 LYS 98 - HB2 GLN 86 far 0 94 0 - 8.5-12.6 HE3 LYS 98 - HB2 GLN 86 far 0 91 0 - 9.1-12.8 Violated in 0 structures by 0.00 A. Peak 519 from cnoeabs.peaks (2.39, 2.26, 29.89 ppm; 2.61 A): 4 out of 13 assignments used, quality = 1.00: * HG3 GLN 19 + HB2 GLN 19 OK 96 100 100 96 2.4-3.0 3.0=65, 544/1.8=33...(18) HG2 GLN 19 + HB2 GLN 19 OK 72 75 100 96 2.4-3.0 3.0=65, 1.8/543=35...(19) HG2 GLU 75 + HB2 GLU 75 OK 65 68 100 96 2.5-3.0 3.0=65, 2354/3.0=28...(19) HG2 GLU 75 + HB3 GLU 75 OK 64 67 100 96 2.5-3.0 3.0=65, 2354/3.0=28...(19) HB3 LEU 17 - HB2 GLN 19 far 0 75 0 - 4.7-6.9 HB2 PHE 41 - HB2 GLN 19 far 0 99 0 - 5.8-12.0 HB2 GLU 101 - HB2 GLU 75 far 0 40 0 - 7.0-11.4 HB2 GLU 101 - HB3 GLU 75 far 0 40 0 - 7.6-12.8 HB2 PRO 100 - HB2 GLU 75 far 0 63 0 - 7.8-12.3 HB2 PRO 100 - HB3 GLU 75 far 0 62 0 - 8.8-12.3 HB2 GLN 81 - HB2 GLU 75 far 0 43 0 - 9.4-12.5 HB2 GLN 81 - HB3 GLU 75 far 0 43 0 - 9.5-11.9 HB2 GLN 81 - HB2 GLN 86 far 0 63 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 520 from cnoeabs.peaks (7.63, 2.26, 29.89 ppm; 4.10 A): 2 out of 6 assignments used, quality = 1.00: * HE21 GLN 19 + HB2 GLN 19 OK 96 100 100 96 1.9-5.2 4.5=75, 3.5/543=44...(8) HD21 ASN 20 + HB2 GLN 19 OK 96 100 100 96 2.3-5.1 1.7/8857=51, 6218=41...(11) H LYS 84 - HB2 GLN 86 far 4 82 5 - 5.3-6.9 H LYS 84 - HB2 GLN 19 far 0 82 0 - 8.0-12.6 H ARG 44 - HB2 GLN 19 far 0 63 0 - 8.2-10.5 H GLU 94 - HB2 GLN 86 far 0 96 0 - 9.6-17.3 Violated in 0 structures by 0.00 A. Peak 522 from cnoeabs.peaks (7.31, 2.26, 29.89 ppm; 3.99 A): 4 out of 13 assignments used, quality = 1.00: * H ASN 20 + HB2 GLN 19 OK 100 100 100 100 1.9-3.8 6234=100, 531/1.8=62...(12) QD PHE 99 + HB2 GLU 75 OK 66 77 90 95 3.8-6.1 ~9945=26, 2.2/10851=24...(20) QD PHE 99 + HB3 GLU 75 OK 65 76 90 95 3.5-6.3 ~9945=26, 2.2/10851=24...(19) HE22 GLN 86 + HB2 GLN 86 OK 58 59 100 99 2.7-4.2 4.6=67, ~7511=45...(15) QE PHE 79 - HB2 GLN 86 far 0 100 0 - 5.8-8.0 QE PHE 79 - HB3 GLU 75 far 0 78 0 - 6.1-8.6 QE PHE 79 - HB2 GLU 75 far 0 79 0 - 7.0-9.0 HE3 TRP 80 - HB2 GLN 19 far 0 99 0 - 7.4-11.4 QE PHE 104 - HB3 GLU 75 far 0 79 0 - 7.5-9.9 QE PHE 104 - HB2 GLU 75 far 0 80 0 - 7.8-10.0 HE22 GLN 81 - HB2 GLN 19 far 0 90 0 - 9.0-15.8 HE3 TRP 80 - HB2 GLN 86 far 0 99 0 - 9.8-12.7 HZ2 TRP 48 - HB2 GLU 75 far 0 77 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 524 from cnoeabs.peaks (4.50, 1.98, 29.89 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 19 + HB3 GLN 19 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLN 89 - HB3 GLN 19 far 0 100 0 - 9.8-15.7 Violated in 0 structures by 0.00 A. Peak 525 from cnoeabs.peaks (2.26, 1.98, 29.89 ppm; 2.47 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLN 19 + HB3 GLN 19 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 89 - HB3 GLN 19 far 0 96 0 - 7.0-17.7 HG3 GLN 89 - HB3 GLN 19 far 0 84 0 - 8.0-17.5 Violated in 0 structures by 0.00 A. Peak 526 from cnoeabs.peaks (1.98, 1.98, 29.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 19 + HB3 GLN 19 OK 100 100 - 100 Peak 527 from cnoeabs.peaks (2.42, 1.98, 29.89 ppm; 2.82 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLN 19 + HB3 GLN 19 OK 99 100 100 99 2.2-3.0 3.0=83, 1.8/544=38...(20) HG3 GLN 19 + HB3 GLN 19 OK 74 75 100 99 2.2-2.9 3.0=83, 1.8/535=37...(21) HB3 ASN 20 - HB3 GLN 19 far 0 90 0 - 4.4-6.5 Violated in 0 structures by 0.00 A. Peak 528 from cnoeabs.peaks (2.39, 1.98, 29.89 ppm; 2.82 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLN 19 + HB3 GLN 19 OK 99 100 100 99 2.2-2.9 3.0=83, 543/1.8=41...(21) HG2 GLN 19 + HB3 GLN 19 OK 74 75 100 99 2.2-3.0 3.0=83, 1.8/544=38...(20) HB3 LEU 17 - HB3 GLN 19 far 0 75 0 - 6.0-8.1 HB2 PHE 41 - HB3 GLN 19 far 0 99 0 - 6.4-13.1 Violated in 0 structures by 0.00 A. Peak 531 from cnoeabs.peaks (7.31, 1.98, 29.89 ppm; 4.49 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 20 + HB3 GLN 19 OK 100 100 100 100 2.4-4.5 4.6=94, 6234/1.8=93...(9) HE3 TRP 80 - HB3 GLN 19 far 0 99 0 - 6.3-11.3 HE22 GLN 81 - HB3 GLN 19 far 0 90 0 - 7.9-15.1 Violated in 1 structures by 0.00 A. Peak 533 from cnoeabs.peaks (4.50, 2.42, 33.69 ppm; 3.07 A): 2 out of 5 assignments used, quality = 0.99: * HA GLN 19 + HG2 GLN 19 OK 97 100 100 97 2.4-3.9 3.8=55, 510/1.8=36...(17) HA GLN 19 + HG3 GLN 19 OK 72 75 100 96 2.4-3.9 3.8=55, 509/1.8=35...(17) HA ALA 45 - HG3 GLN 49 far 0 45 0 - 6.7-8.5 HA GLN 89 - HG3 GLN 19 far 0 74 0 - 8.8-14.6 HA GLN 89 - HG2 GLN 19 far 0 100 0 - 8.9-15.3 Violated in 8 structures by 0.02 A. Peak 534 from cnoeabs.peaks (2.26, 2.42, 33.69 ppm; 2.60 A): 4 out of 9 assignments used, quality = 1.00: * HB2 GLN 19 + HG2 GLN 19 OK 97 100 100 97 2.4-3.0 3.0=65, 1.8/527=32...(23) HB2 GLN 19 + HG3 GLN 19 OK 72 75 100 96 2.4-3.0 3.0=65, 518/1.8=31...(21) HB3 GLN 49 + HG3 GLN 49 OK 47 48 100 98 2.7-3.0 2.9=70, 1375/1.8=61...(18) HG2 GLN 49 + HG3 GLN 49 OK 27 27 100 100 1.8-1.8 1.8=100 HG3 GLU 54 - HG3 GLN 49 far 0 51 0 - 6.8-11.7 HG2 GLN 89 - HG3 GLN 19 far 0 68 0 - 6.9-17.7 HG3 GLN 89 - HG2 GLN 19 far 0 84 0 - 7.2-17.5 HG2 GLN 89 - HG2 GLN 19 far 0 96 0 - 7.3-17.6 HG3 GLN 89 - HG3 GLN 19 far 0 56 0 - 7.7-17.4 Violated in 0 structures by 0.00 A. Peak 535 from cnoeabs.peaks (1.98, 2.42, 33.69 ppm; 2.83 A): 2 out of 9 assignments used, quality = 1.00: * HB3 GLN 19 + HG2 GLN 19 OK 99 100 100 99 2.2-3.0 3.0=83, 528/1.8=38...(21) HB3 GLN 19 + HG3 GLN 19 OK 74 75 100 99 2.2-2.9 3.0=83, 527/1.8=38...(21) HB3 GLN 89 - HG3 GLN 19 far 0 56 0 - 7.8-15.8 HB2 GLU 54 - HG3 GLN 49 far 0 40 0 - 8.0-12.3 HB3 GLN 89 - HG2 GLN 19 far 0 84 0 - 8.6-16.7 HB ILE 90 - HG2 GLN 19 far 0 100 0 - 8.7-18.2 HG13 ILE 90 - HG2 GLN 19 far 0 84 0 - 9.0-17.6 HG13 ILE 90 - HG3 GLN 19 far 0 56 0 - 9.1-18.9 HB3 LEU 70 - HG3 GLN 49 far 0 32 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 536 from cnoeabs.peaks (2.42, 2.42, 33.69 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 GLN 19 + HG2 GLN 19 OK 100 100 - 100 HG3 GLN 19 + HG3 GLN 19 OK 49 49 - 100 HG3 GLN 49 + HG3 GLN 49 OK 38 38 - 100 Peak 537 from cnoeabs.peaks (2.39, 2.42, 33.69 ppm; diagonal): 2 out of 2 assignments used, quality = 0.94: HG3 GLN 19 + HG3 GLN 19 OK 75 75 - 100 HG2 GLN 19 + HG2 GLN 19 OK 75 75 - 100 Reference assignment not found: HG3 GLN 19 - HG2 GLN 19 Peak 538 from cnoeabs.peaks (7.63, 2.42, 33.69 ppm; 3.98 A): 4 out of 8 assignments used, quality = 1.00: * HE21 GLN 19 + HG2 GLN 19 OK 100 100 100 100 2.1-3.7 3.5=100 HE21 GLN 19 + HG3 GLN 19 OK 75 75 100 100 2.1-4.1 3.5=100 HD21 ASN 20 + HG2 GLN 19 OK 44 100 50 88 4.3-7.3 ~8858=30, ~8857=30...(11) HD21 ASN 20 + HG3 GLN 19 OK 33 75 50 87 4.4-7.0 ~8858=30, ~8857=30...(11) H GLU 54 - HG3 GLN 49 far 0 50 0 - 6.0-9.5 H LYS 84 - HG2 GLN 19 far 0 82 0 - 8.7-13.8 H LYS 84 - HG3 GLN 19 far 0 55 0 - 8.9-13.9 H ARG 44 - HG2 GLN 19 far 0 63 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 540 from cnoeabs.peaks (7.31, 2.42, 33.69 ppm; 4.24 A): 2 out of 10 assignments used, quality = 1.00: * H ASN 20 + HG2 GLN 19 OK 99 100 100 99 3.8-5.1 6234/3.0=70, 5.0=61...(11) H ASN 20 + HG3 GLN 19 OK 74 75 100 99 3.8-5.7 6234/3.0=70, 5.0=61...(9) HE3 TRP 48 - HG3 GLN 49 poor 7 24 30 - 2.5-6.4 HZ3 TRP 42 - HG3 GLN 49 far 2 38 5 - 5.7-10.6 HE3 TRP 80 - HG3 GLN 19 far 0 72 0 - 7.3-13.3 HZ2 TRP 48 - HG3 GLN 49 far 0 49 0 - 7.3-10.8 HE3 TRP 80 - HG2 GLN 19 far 0 99 0 - 7.6-13.6 HH2 TRP 42 - HG3 GLN 49 far 0 28 0 - 8.0-13.0 HE22 GLN 81 - HG3 GLN 19 far 0 61 0 - 9.6-16.9 HE22 GLN 81 - HG2 GLN 19 far 0 90 0 - 9.7-17.3 Violated in 6 structures by 0.02 A. Peak 542 from cnoeabs.peaks (4.50, 2.39, 33.69 ppm; 3.16 A): 2 out of 4 assignments used, quality = 0.99: * HA GLN 19 + HG3 GLN 19 OK 98 100 100 98 2.4-3.9 3.8=60, 509/1.8=37...(17) HA GLN 19 + HG2 GLN 19 OK 73 75 100 97 2.4-3.9 3.8=60, 510/1.8=38...(17) HA GLN 89 - HG3 GLN 19 far 0 100 0 - 8.8-14.6 HA GLN 89 - HG2 GLN 19 far 0 74 0 - 8.9-15.3 Violated in 0 structures by 0.00 A. Peak 543 from cnoeabs.peaks (2.26, 2.39, 33.69 ppm; 2.64 A): 2 out of 6 assignments used, quality = 0.99: * HB2 GLN 19 + HG3 GLN 19 OK 97 100 100 97 2.4-3.0 3.0=68, 1.8/544=34...(21) HB2 GLN 19 + HG2 GLN 19 OK 73 75 100 96 2.4-3.0 3.0=68, 1.8/544=25...(22) HG2 GLN 89 - HG3 GLN 19 far 0 96 0 - 6.9-17.7 HG3 GLN 89 - HG2 GLN 19 far 0 56 0 - 7.2-17.5 HG2 GLN 89 - HG2 GLN 19 far 0 68 0 - 7.3-17.6 HG3 GLN 89 - HG3 GLN 19 far 0 84 0 - 7.7-17.4 Violated in 0 structures by 0.00 A. Peak 544 from cnoeabs.peaks (1.98, 2.39, 33.69 ppm; 2.78 A): 2 out of 7 assignments used, quality = 1.00: * HB3 GLN 19 + HG3 GLN 19 OK 99 100 100 99 2.2-2.9 3.0=79, 1.8/543=40...(21) HB3 GLN 19 + HG2 GLN 19 OK 74 75 100 98 2.2-3.0 3.0=79, 528/1.8=37...(18) HB3 GLN 89 - HG3 GLN 19 far 0 84 0 - 7.8-15.8 HB3 GLN 89 - HG2 GLN 19 far 0 56 0 - 8.6-16.7 HB ILE 90 - HG2 GLN 19 far 0 74 0 - 8.7-18.2 HG13 ILE 90 - HG2 GLN 19 far 0 56 0 - 9.0-17.6 HG13 ILE 90 - HG3 GLN 19 far 0 84 0 - 9.1-18.9 Violated in 0 structures by 0.00 A. Peak 545 from cnoeabs.peaks (2.42, 2.39, 33.69 ppm; diagonal): 2 out of 2 assignments used, quality = 0.94: HG3 GLN 19 + HG3 GLN 19 OK 75 75 - 100 HG2 GLN 19 + HG2 GLN 19 OK 75 75 - 100 Reference assignment not found: HG2 GLN 19 - HG3 GLN 19 Peak 546 from cnoeabs.peaks (2.39, 2.39, 33.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 19 + HG3 GLN 19 OK 100 100 - 100 HG2 GLN 19 + HG2 GLN 19 OK 49 49 - 100 Peak 547 from cnoeabs.peaks (7.63, 2.39, 33.69 ppm; 4.22 A): 4 out of 7 assignments used, quality = 1.00: * HE21 GLN 19 + HG3 GLN 19 OK 100 100 100 100 2.1-4.1 3.5=100 HE21 GLN 19 + HG2 GLN 19 OK 75 75 100 100 2.1-3.7 3.5=100 HD21 ASN 20 + HG3 GLN 19 OK 59 100 65 91 4.4-7.0 ~8858=34, ~8857=34...(11) HD21 ASN 20 + HG2 GLN 19 OK 37 75 55 89 4.3-7.3 ~8858=34, ~8857=34...(11) H LYS 84 - HG2 GLN 19 far 0 55 0 - 8.7-13.8 H LYS 84 - HG3 GLN 19 far 0 82 0 - 8.9-13.9 H ARG 44 - HG2 GLN 19 far 0 41 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 549 from cnoeabs.peaks (7.31, 2.39, 33.69 ppm; 4.26 A): 2 out of 6 assignments used, quality = 1.00: * H ASN 20 + HG3 GLN 19 OK 99 100 100 99 3.8-5.7 6234/3.0=70, 5.0=62...(9) H ASN 20 + HG2 GLN 19 OK 74 75 100 99 3.8-5.1 6234/3.0=70, 5.0=62...(11) HE3 TRP 80 - HG3 GLN 19 far 0 99 0 - 7.3-13.3 HE3 TRP 80 - HG2 GLN 19 far 0 72 0 - 7.6-13.6 HE22 GLN 81 - HG3 GLN 19 far 0 90 0 - 9.6-16.9 HE22 GLN 81 - HG2 GLN 19 far 0 61 0 - 9.7-17.3 Violated in 4 structures by 0.01 A. Peak 550 from cnoeabs.peaks (7.31, 5.11, 51.97 ppm; 4.13 A): 2 out of 8 assignments used, quality = 1.00: * H ASN 20 + HA ASN 20 OK 100 100 100 100 2.8-2.9 3.0=100 HZ3 TRP 42 + HA ASP 46 OK 44 59 100 75 3.2-5.2 2.5/9262=39, 10409=31...(7) HE3 TRP 80 - HA ASN 20 far 5 99 5 - 5.4-6.8 HH2 TRP 42 - HA ASP 46 far 2 44 5 - 5.6-7.4 HE22 GLN 81 - HA ASN 20 far 0 90 0 - 6.2-11.7 HE3 TRP 48 - HA ASP 46 far 0 39 0 - 6.2-7.3 HH2 TRP 42 - HA ASN 20 far 0 68 0 - 8.0-10.8 HZ3 TRP 42 - HA ASN 20 far 0 85 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 551 from cnoeabs.peaks (5.11, 5.11, 51.97 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASN 20 + HA ASN 20 OK 100 100 - 100 HA ASP 46 + HA ASP 46 OK 63 63 - 100 Peak 552 from cnoeabs.peaks (2.21, 5.11, 51.97 ppm; 4.13 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASN 20 + HA ASN 20 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 GLN 89 - HA ASN 20 far 0 65 0 - 6.8-16.8 HG3 GLN 89 - HA ASN 20 far 0 84 0 - 8.2-17.2 HB2 ASN 20 - HA ASP 46 far 0 77 0 - 8.2-12.1 Violated in 0 structures by 0.00 A. Peak 553 from cnoeabs.peaks (2.45, 5.11, 51.97 ppm; 3.85 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ASN 20 + HA ASN 20 OK 100 100 100 100 2.3-3.0 2.9=100 HG3 GLN 49 - HA ASP 46 poor 15 76 20 - 3.6-6.3 HG2 GLN 19 - HA ASN 20 far 0 90 0 - 6.3-6.8 HB2 ASP 53 - HA ASP 46 far 0 49 0 - 8.8-11.5 HB3 ASN 20 - HA ASP 46 far 0 77 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 554 from cnoeabs.peaks (7.63, 5.11, 51.97 ppm; 4.47 A): 1 out of 3 assignments used, quality = 1.00: * HD21 ASN 20 + HA ASN 20 OK 100 100 100 100 1.9-4.2 4.4=100 HE21 GLN 19 - HA ASN 20 far 10 100 10 - 5.7-8.2 H LYS 84 - HA ASN 20 far 0 87 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 556 from cnoeabs.peaks (8.68, 5.11, 51.97 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 21 + HA ASN 20 OK 100 100 100 100 2.3-2.6 3.6=100 H VAL 21 - HA ASP 46 far 0 77 0 - 8.3-10.3 Violated in 0 structures by 0.00 A. Peak 557 from cnoeabs.peaks (7.31, 2.21, 45.42 ppm; 4.59 A): 1 out of 5 assignments used, quality = 1.00: * H ASN 20 + HB2 ASN 20 OK 100 100 100 100 2.5-3.9 4.1=100 HE3 TRP 80 - HB2 ASN 20 far 0 99 0 - 6.7-8.9 HE22 GLN 81 - HB2 ASN 20 far 0 90 0 - 8.3-14.2 HH2 TRP 42 - HB2 ASN 20 far 0 68 0 - 8.6-12.2 HZ3 TRP 42 - HB2 ASN 20 far 0 85 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 558 from cnoeabs.peaks (5.11, 2.21, 45.42 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 20 + HB2 ASN 20 OK 100 100 100 100 2.3-3.0 2.9=100 HA ASP 46 - HB2 ASN 20 far 0 90 0 - 8.2-12.1 Violated in 0 structures by 0.00 A. Peak 559 from cnoeabs.peaks (2.21, 2.21, 45.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 20 + HB2 ASN 20 OK 100 100 - 100 Peak 560 from cnoeabs.peaks (2.45, 2.21, 45.42 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 20 + HB2 ASN 20 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 19 - HB2 ASN 20 far 0 90 0 - 6.1-8.2 Violated in 0 structures by 0.00 A. Peak 561 from cnoeabs.peaks (7.63, 2.21, 45.42 ppm; 4.28 A): 1 out of 3 assignments used, quality = 1.00: * HD21 ASN 20 + HB2 ASN 20 OK 100 100 100 100 2.1-3.7 3.5=100 HE21 GLN 19 - HB2 ASN 20 far 5 100 5 - 5.1-9.8 H LYS 84 - HB2 ASN 20 far 0 87 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 562 from cnoeabs.peaks (6.53, 2.21, 45.42 ppm; 5.15 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 20 + HB2 ASN 20 OK 100 100 100 100 2.7-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 563 from cnoeabs.peaks (8.68, 2.21, 45.42 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 21 + HB2 ASN 20 OK 100 100 100 100 2.0-3.6 4.4=100 Violated in 0 structures by 0.00 A. Peak 565 from cnoeabs.peaks (5.11, 2.45, 45.42 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 20 + HB3 ASN 20 OK 100 100 100 100 2.3-3.0 2.9=100 HA ASP 46 - HB3 ASN 20 far 0 90 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 566 from cnoeabs.peaks (2.21, 2.45, 45.42 ppm; 3.43 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 20 + HB3 ASN 20 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 89 - HB3 ASN 20 far 0 65 0 - 8.6-18.6 Violated in 0 structures by 0.00 A. Peak 567 from cnoeabs.peaks (2.45, 2.45, 45.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 20 + HB3 ASN 20 OK 100 100 - 100 Peak 568 from cnoeabs.peaks (7.63, 2.45, 45.42 ppm; 4.84 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 20 + HB3 ASN 20 OK 100 100 100 100 2.2-4.1 3.5=100 HE21 GLN 19 - HB3 ASN 20 poor 7 100 25 29 4.9-9.8 6247/4.1=20, 4.5/518=6...(4) Violated in 0 structures by 0.00 A. Peak 570 from cnoeabs.peaks (8.68, 2.45, 45.42 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 21 + HB3 ASN 20 OK 100 100 100 100 2.0-3.9 4.4=100 Violated in 0 structures by 0.00 A. Peak 571 from cnoeabs.peaks (8.68, 4.45, 58.32 ppm; 4.80 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 21 + HA VAL 21 OK 100 100 100 100 2.9-2.9 3.0=100 H GLY 106 - HA SER 107 lone 0 41 100 1 4.7-5.4 Violated in 0 structures by 0.00 A. Peak 572 from cnoeabs.peaks (4.45, 4.45, 58.32 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA VAL 21 + HA VAL 21 OK 100 100 - 100 HA SER 9 + HA SER 9 OK 54 54 - 100 HA SER 107 + HA SER 107 OK 26 26 - 100 Peak 573 from cnoeabs.peaks (-0.02, 4.45, 58.32 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 21 + HA VAL 21 OK 100 100 100 100 2.4-2.7 3.0=100 QB ALA 95 - HA VAL 21 far 0 100 0 - 8.0-14.9 Violated in 0 structures by 0.00 A. Peak 574 from cnoeabs.peaks (0.31, 4.45, 58.32 ppm; 4.16 A): 1 out of 4 assignments used, quality = 1.00: * QG1 VAL 21 + HA VAL 21 OK 100 100 100 100 3.1-3.2 3.2=100 QG2 ILE 61 - HA SER 9 far 2 46 5 - 5.5-7.8 QD2 LEU 55 - HA SER 9 far 0 55 0 - 7.1-9.0 QG2 VAL 76 - HA VAL 21 far 0 96 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 575 from cnoeabs.peaks (0.70, 4.45, 58.32 ppm; 3.25 A): 1 out of 4 assignments used, quality = 1.00: * QG2 VAL 21 + HA VAL 21 OK 100 100 100 100 2.1-2.4 3.2=100 QD1 ILE 28 - HA SER 9 far 9 63 15 - 4.0-5.8 QG2 VAL 29 - HA SER 9 far 0 46 0 - 6.6-7.0 QD1 ILE 90 - HA VAL 21 far 0 65 0 - 8.2-13.6 Violated in 0 structures by 0.00 A. Peak 576 from cnoeabs.peaks (8.46, 4.45, 58.32 ppm; 3.48 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 22 + HA VAL 21 OK 100 100 100 100 2.1-2.4 3.5=99, 594/3.2=46...(5) H HIS 7 - HA SER 9 far 0 60 0 - 7.1-8.5 H ASN 78 - HA VAL 21 far 0 100 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 578 from cnoeabs.peaks (4.45, -0.02, 33.22 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 21 + HB VAL 21 OK 100 100 100 100 2.4-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 579 from cnoeabs.peaks (-0.02, -0.02, 33.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 21 + HB VAL 21 OK 100 100 - 100 Peak 580 from cnoeabs.peaks (0.31, -0.02, 33.22 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 21 + HB VAL 21 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 76 - HB VAL 21 far 0 96 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 581 from cnoeabs.peaks (0.70, -0.02, 33.22 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 21 + HB VAL 21 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 90 - HB VAL 21 far 0 65 0 - 7.4-13.5 Violated in 0 structures by 0.00 A. Peak 583 from cnoeabs.peaks (8.68, 0.31, 20.01 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 21 + QG1 VAL 21 OK 100 100 100 100 2.1-2.7 6267=100, 3.6/8872=30...(6) Violated in 0 structures by 0.00 A. Peak 584 from cnoeabs.peaks (4.45, 0.31, 20.01 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 21 + QG1 VAL 21 OK 100 100 100 100 3.1-3.2 3.2=100 HA ASP 82 - QG1 VAL 21 far 0 77 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 585 from cnoeabs.peaks (-0.02, 0.31, 20.01 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 21 + QG1 VAL 21 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 95 - QG1 VAL 21 far 0 100 0 - 7.3-13.6 Violated in 0 structures by 0.00 A. Peak 586 from cnoeabs.peaks (0.31, 0.31, 20.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 21 + QG1 VAL 21 OK 100 100 - 100 Peak 587 from cnoeabs.peaks (0.70, 0.31, 20.01 ppm; 3.12 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 21 + QG1 VAL 21 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 ILE 90 - QG1 VAL 21 far 0 65 0 - 7.7-12.8 Violated in 0 structures by 0.00 A. Peak 588 from cnoeabs.peaks (8.46, 0.31, 20.01 ppm; 5.09 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 22 + QG1 VAL 21 OK 100 100 100 100 3.1-4.2 4.3=100 H ASN 78 + QG1 VAL 21 OK 99 100 100 99 5.5-6.2 3.6/8511=83, 3.9/8865=71...(9) H ASP 82 - QG1 VAL 21 far 0 100 0 - 6.7-7.5 H THR 74 - QG1 VAL 21 far 0 95 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 589 from cnoeabs.peaks (8.68, 0.70, 22.15 ppm; 5.14 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 21 + QG2 VAL 21 OK 100 100 100 100 3.8-4.0 4.0=100 H GLY 106 - QG2 VAL 21 far 0 95 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 590 from cnoeabs.peaks (4.45, 0.70, 22.15 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 21 + QG2 VAL 21 OK 100 100 100 100 2.1-2.4 3.2=100 HA ASP 82 - QG2 VAL 21 far 0 77 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 591 from cnoeabs.peaks (-0.02, 0.70, 22.15 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 21 + QG2 VAL 21 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 95 - QG2 VAL 21 far 0 100 0 - 5.6-11.5 Violated in 0 structures by 0.00 A. Peak 592 from cnoeabs.peaks (0.31, 0.70, 22.15 ppm; 3.04 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 21 + QG2 VAL 21 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 VAL 76 - QG2 VAL 21 far 0 96 0 - 5.3-6.2 Violated in 0 structures by 0.00 A. Peak 593 from cnoeabs.peaks (0.70, 0.70, 22.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 21 + QG2 VAL 21 OK 100 100 - 100 Peak 594 from cnoeabs.peaks (8.46, 0.70, 22.15 ppm; 3.81 A): 1 out of 4 assignments used, quality = 0.96: * H ALA 22 + QG2 VAL 21 OK 96 100 100 96 1.9-2.8 6275=78, 576/3.2=60...(9) H ASN 78 - QG2 VAL 21 far 0 100 0 - 5.9-7.1 H ASP 82 - QG2 VAL 21 far 0 100 0 - 7.0-8.2 H THR 74 - QG2 VAL 21 far 0 95 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 595 from cnoeabs.peaks (8.46, 5.61, 47.96 ppm; 5.15 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 22 + HA ALA 22 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 596 from cnoeabs.peaks (5.61, 5.61, 47.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 22 + HA ALA 22 OK 100 100 - 100 Peak 597 from cnoeabs.peaks (0.13, 5.61, 47.96 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 22 + HA ALA 22 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 15 - HA ALA 22 far 0 99 0 - 5.1-7.2 Violated in 0 structures by 0.00 A. Peak 598 from cnoeabs.peaks (8.80, 5.61, 47.96 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 23 + HA ALA 22 OK 100 100 100 100 2.2-2.4 6281=100, 602/2.1=72...(9) Violated in 0 structures by 0.00 A. Peak 599 from cnoeabs.peaks (8.46, 0.13, 21.17 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 22 + QB ALA 22 OK 100 100 100 100 2.2-2.6 2.9=100 Violated in 0 structures by 0.00 A. Peak 600 from cnoeabs.peaks (5.61, 0.13, 21.17 ppm; 3.18 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 22 + QB ALA 22 OK 100 100 100 100 2.1-2.1 2.1=100 HA TRP 42 - QB ALA 22 far 0 98 0 - 5.5-6.3 Violated in 0 structures by 0.00 A. Peak 601 from cnoeabs.peaks (0.13, 0.13, 21.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 22 + QB ALA 22 OK 100 100 - 100 Peak 602 from cnoeabs.peaks (8.80, 0.13, 21.17 ppm; 3.35 A): 1 out of 1 assignment used, quality = 0.98: * H ILE 23 + QB ALA 22 OK 98 100 100 98 2.4-3.1 3.7=74, 6281/2.1=62...(10) Violated in 0 structures by 0.00 A. Peak 603 from cnoeabs.peaks (8.80, 5.50, 58.37 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 23 + HA ILE 23 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 605 from cnoeabs.peaks (1.77, 5.50, 58.37 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 23 + HA ILE 23 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 606 from cnoeabs.peaks (0.80, 5.50, 58.37 ppm; 3.23 A): 1 out of 8 assignments used, quality = 1.00: * QG2 ILE 23 + HA ILE 23 OK 100 100 100 100 2.1-2.3 3.2=100 HG LEU 15 - HA ILE 23 far 0 61 0 - 6.2-7.6 QD1 LEU 17 - HA ILE 23 far 0 71 0 - 6.4-8.0 QG2 VAL 102 - HA ILE 23 far 0 65 0 - 6.6-7.5 QD2 LEU 17 - HA ILE 23 far 0 57 0 - 7.7-9.0 QG2 VAL 69 - HA ILE 23 far 0 87 0 - 7.9-8.7 QG2 ILE 90 - HA ILE 23 far 0 89 0 - 8.6-16.3 QD1 ILE 11 - HA ILE 23 far 0 63 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 607 from cnoeabs.peaks (1.72, 5.50, 58.37 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 23 + HA ILE 23 OK 100 100 100 100 3.6-3.7 4.0=100 HB VAL 25 - HA ILE 23 far 0 98 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 608 from cnoeabs.peaks (1.23, 5.50, 58.37 ppm; 5.73 A): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 23 + HA ILE 23 OK 100 100 100 100 3.7-3.9 4.0=100 HB3 LEU 15 + HA ILE 23 OK 95 100 100 96 5.4-6.2 4.0/8829=71, 8128/4.9=49...(6) Violated in 0 structures by 0.00 A. Peak 609 from cnoeabs.peaks (0.75, 5.50, 58.37 ppm; 4.11 A): 1 out of 4 assignments used, quality = 1.00: * QD1 ILE 23 + HA ILE 23 OK 100 100 100 100 4.1-4.2 4.2=97, 645/3.0=80...(22) QG2 VAL 69 - HA ILE 23 far 0 85 0 - 7.9-8.7 QG2 ILE 90 - HA ILE 23 far 0 82 0 - 8.6-16.3 QD1 ILE 11 - HA ILE 23 far 0 98 0 - 9.7-10.2 Violated in 16 structures by 0.03 A. Peak 610 from cnoeabs.peaks (8.92, 5.50, 58.37 ppm; 3.33 A): 2 out of 3 assignments used, quality = 1.00: * H ALA 24 + HA ILE 23 OK 100 100 100 100 2.3-2.6 6292=100, 6294/620=52...(16) H LEU 15 + HA ILE 23 OK 69 82 100 84 2.8-3.5 4.2/8084=29, 4.2/8814=27...(11) H TRP 80 - HA ILE 23 far 0 61 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 611 from cnoeabs.peaks (8.80, 1.77, 41.91 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 23 + HB ILE 23 OK 100 100 100 100 3.7-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 612 from cnoeabs.peaks (5.50, 1.77, 41.91 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 23 + HB ILE 23 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 613 from cnoeabs.peaks (1.77, 1.77, 41.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 23 + HB ILE 23 OK 100 100 - 100 Peak 614 from cnoeabs.peaks (0.80, 1.77, 41.91 ppm; 2.74 A): 1 out of 10 assignments used, quality = 1.00: * QG2 ILE 23 + HB ILE 23 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 102 - HB ILE 23 far 0 65 0 - 5.7-6.7 QG2 VAL 69 - HB ILE 23 far 0 87 0 - 5.9-6.9 QD1 LEU 17 - HB ILE 23 far 0 71 0 - 8.0-9.7 HG LEU 15 - HB ILE 23 far 0 61 0 - 8.6-10.1 HG2 LYS 52 - HB ILE 23 far 0 99 0 - 8.7-11.3 QD2 LEU 36 - HB ILE 23 far 0 98 0 - 9.2-9.9 QD1 ILE 11 - HB ILE 23 far 0 63 0 - 9.5-10.1 QG2 ILE 90 - HB ILE 23 far 0 90 0 - 9.6-18.0 QD2 LEU 17 - HB ILE 23 far 0 57 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 615 from cnoeabs.peaks (1.72, 1.77, 41.91 ppm; 3.17 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 23 + HB ILE 23 OK 100 100 100 100 2.5-2.7 3.0=100 HB VAL 25 - HB ILE 23 far 0 98 0 - 6.4-7.5 HG LEU 55 - HB ILE 23 far 0 88 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 616 from cnoeabs.peaks (1.23, 1.77, 41.91 ppm; 3.81 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 23 + HB ILE 23 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LEU 15 - HB ILE 23 far 0 100 0 - 7.7-8.7 HD2 LYS 52 - HB ILE 23 far 0 96 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 617 from cnoeabs.peaks (0.75, 1.77, 41.91 ppm; 3.06 A): 1 out of 6 assignments used, quality = 1.00: * QD1 ILE 23 + HB ILE 23 OK 100 100 100 100 2.1-2.4 645=100, 2.1/629=64...(23) QG2 VAL 69 - HB ILE 23 far 0 85 0 - 5.9-6.9 HG2 LYS 52 - HB ILE 23 far 0 59 0 - 8.7-11.3 QD2 LEU 36 - HB ILE 23 far 0 65 0 - 9.2-9.9 QD1 ILE 11 - HB ILE 23 far 0 98 0 - 9.5-10.1 QG2 ILE 90 - HB ILE 23 far 0 82 0 - 9.6-18.0 Violated in 0 structures by 0.00 A. Peak 618 from cnoeabs.peaks (8.92, 1.77, 41.91 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 24 + HB ILE 23 OK 100 100 100 100 2.0-2.8 6293=100, 6294/2.1=77...(20) H LEU 15 - HB ILE 23 far 0 82 0 - 5.2-5.9 H ASN 71 - HB ILE 23 far 0 92 0 - 9.4-10.1 H TRP 80 - HB ILE 23 far 0 61 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 619 from cnoeabs.peaks (8.80, 0.80, 17.01 ppm; 3.48 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 23 + QG2 ILE 23 OK 100 100 100 100 2.9-3.4 6285=70, 3.0/620=63...(13) H ILE 90 + QG2 ILE 90 OK 74 80 100 92 1.9-3.9 4.0=67, 3570/3.2=30...(8) H ASN 85 - QG2 ILE 90 far 0 50 0 - 7.5-11.4 Violated in 0 structures by 0.00 A. Peak 620 from cnoeabs.peaks (5.50, 0.80, 17.01 ppm; 2.99 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 23 + QG2 ILE 23 OK 100 100 100 100 2.1-2.3 3.2=81, 6292/6294=40...(27) HA ILE 23 - QG2 ILE 90 far 0 88 0 - 8.6-16.3 Violated in 0 structures by 0.00 A. Peak 621 from cnoeabs.peaks (1.77, 0.80, 17.01 ppm; 2.73 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 23 + QG2 ILE 23 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 36 - QG2 ILE 28 far 0 67 0 - 7.8-9.3 HB ILE 23 - QG2 ILE 90 far 0 88 0 - 9.6-18.0 HG LEU 55 - QG2 ILE 23 far 0 75 0 - 9.8-10.5 HB3 PRO 35 - QG2 ILE 28 far 0 81 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 622 from cnoeabs.peaks (0.80, 0.80, 17.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG2 ILE 23 + QG2 ILE 23 OK 100 100 - 100 QG2 ILE 28 + QG2 ILE 28 OK 78 78 - 100 QG2 ILE 90 + QG2 ILE 90 OK 73 73 - 100 Peak 623 from cnoeabs.peaks (1.72, 0.80, 17.01 ppm; 3.14 A): 1 out of 7 assignments used, quality = 1.00: * HG12 ILE 23 + QG2 ILE 23 OK 100 100 100 100 3.1-3.2 3.2=96, 1.8/624=71...(24) HB3 LYS 88 - QG2 ILE 90 far 9 60 15 - 3.9-6.9 HB2 GLN 96 - QG2 ILE 90 far 0 88 0 - 4.8-11.9 HB VAL 25 - QG2 ILE 23 far 0 98 0 - 7.4-8.2 HB3 LEU 36 - QG2 ILE 28 far 0 71 0 - 7.8-9.3 HG LEU 55 - QG2 ILE 23 far 0 88 0 - 9.8-10.5 HB3 PRO 35 - QG2 ILE 28 far 0 54 0 - 9.9-11.1 Violated in 13 structures by 0.01 A. Peak 624 from cnoeabs.peaks (1.23, 0.80, 17.01 ppm; 3.09 A): 1 out of 11 assignments used, quality = 1.00: * HG13 ILE 23 + QG2 ILE 23 OK 100 100 100 100 2.0-2.3 3.2=91, 1.8/623=67...(23) HB2 LEU 83 - QG2 ILE 90 far 4 86 5 - 4.4-9.8 HG2 LYS 88 - QG2 ILE 90 far 0 58 0 - 5.1-8.7 HB3 LEU 15 - QG2 ILE 23 far 0 100 0 - 5.6-6.5 HG2 LYS 84 - QG2 ILE 90 far 0 72 0 - 5.9-13.8 HD2 LYS 84 - QG2 ILE 90 far 0 65 0 - 7.2-13.9 HB3 LEU 15 - QG2 ILE 90 far 0 87 0 - 8.2-13.7 HD2 LYS 52 - QG2 ILE 23 far 0 96 0 - 8.9-10.6 HB2 LEU 83 - QG2 ILE 23 far 0 99 0 - 9.4-11.5 HD2 LYS 84 - QG2 ILE 23 far 0 81 0 - 9.6-12.7 HG2 LYS 84 - QG2 ILE 23 far 0 88 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 625 from cnoeabs.peaks (0.75, 0.80, 17.01 ppm; 2.40 A): 2 out of 14 assignments used, quality = 0.99: * QD1 ILE 23 + QG2 ILE 23 OK 99 100 100 99 2.1-2.5 646=73, 645/2.1=40...(25) QD1 ILE 11 + QG2 ILE 28 OK 37 87 50 86 3.6-4.6 646=27, 8743/4.0=13...(26) QG2 VAL 29 - QG2 ILE 28 poor 19 66 60 48 3.8-4.0 803/4.1=14, 804/3.2=10...(9) QG1 VAL 29 - QG2 ILE 28 far 0 91 0 - 4.6-4.7 QG2 VAL 69 - QG2 ILE 23 far 0 85 0 - 6.2-7.0 QD2 LEU 36 - QG2 ILE 28 far 0 54 0 - 6.9-7.6 QG2 ILE 90 - QG2 ILE 23 far 0 82 0 - 7.0-13.7 QD2 LEU 109 - QG2 ILE 28 far 0 91 0 - 7.4-20.6 HG2 LYS 52 - QG2 ILE 23 far 0 59 0 - 8.4-10.5 QG2 VAL 69 - QG2 ILE 28 far 0 72 0 - 8.7-10.0 QD1 ILE 11 - QG2 ILE 23 far 0 98 0 - 9.1-9.6 QD2 LEU 36 - QG2 ILE 23 far 0 65 0 - 9.3-9.9 QD1 ILE 23 - QG2 ILE 90 far 0 88 0 - 9.3-16.3 QD2 LEU 109 - QG2 ILE 90 far 0 88 0 - 9.8-17.3 Violated in 10 structures by 0.01 A. Peak 626 from cnoeabs.peaks (8.92, 0.80, 17.01 ppm; 3.30 A): 3 out of 8 assignments used, quality = 1.00: * H ALA 24 + QG2 ILE 23 OK 100 100 100 100 3.5-3.8 6294=97, 6292/620=56...(21) H LEU 15 + QG2 ILE 23 OK 66 82 100 80 3.6-4.1 3.6/10770=36, 10804=25...(10) H GLY 30 + QG2 ILE 28 OK 40 82 95 52 3.9-4.8 2.9/9092=22, 4.6/766=18...(5) H TRP 80 - QG2 ILE 90 far 0 48 0 - 5.7-14.2 H TRP 80 - QG2 ILE 23 far 0 61 0 - 6.3-7.1 H LEU 15 - QG2 ILE 90 far 0 66 0 - 7.4-13.8 H ASN 71 - QG2 ILE 23 far 0 92 0 - 8.6-9.1 H ALA 24 - QG2 ILE 90 far 0 88 0 - 9.9-17.7 Violated in 0 structures by 0.00 A. Peak 627 from cnoeabs.peaks (8.80, 1.72, 25.35 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 23 + HG12 ILE 23 OK 100 100 100 100 2.4-2.9 6286=88, 635/1.8=80...(15) H GLU 63 - HG LEU 55 far 0 78 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 628 from cnoeabs.peaks (5.50, 1.72, 25.35 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 23 + HG12 ILE 23 OK 100 100 100 100 3.6-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 629 from cnoeabs.peaks (1.77, 1.72, 25.35 ppm; 2.97 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 23 + HG12 ILE 23 OK 100 100 100 100 2.5-2.7 3.0=94, 645/2.1=61...(18) HB3 LEU 36 - HG LEU 55 far 0 57 0 - 6.3-8.0 HG LEU 55 - HG12 ILE 23 far 0 75 0 - 8.6-10.2 HB ILE 67 - HG LEU 55 far 0 40 0 - 9.1-10.4 HB ILE 23 - HG LEU 55 far 0 80 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 630 from cnoeabs.peaks (0.80, 1.72, 25.35 ppm; 3.20 A): 4 out of 15 assignments used, quality = 1.00: * QG2 ILE 23 + HG12 ILE 23 OK 100 100 100 100 3.1-3.2 3.2=100 QD2 LEU 36 + HG LEU 55 OK 64 75 95 90 3.4-4.9 8248/2.1=42, 1052=28...(18) QG2 VAL 69 + HG LEU 55 OK 55 63 100 88 3.4-4.0 ~8451=35, ~10472=29...(20) HB3 LEU 55 + HG LEU 55 OK 48 48 100 100 2.3-3.0 3.0=100 HG2 LYS 52 - HG LEU 55 far 0 77 0 - 5.2-6.7 QD1 ILE 67 - HG LEU 55 far 0 80 0 - 6.1-9.1 QG2 VAL 69 - HG12 ILE 23 far 0 87 0 - 6.5-7.7 QD1 LEU 17 - HG12 ILE 23 far 0 71 0 - 7.4-9.1 HG2 LYS 52 - HG12 ILE 23 far 0 99 0 - 7.8-10.2 QG2 VAL 102 - HG12 ILE 23 far 0 65 0 - 7.8-8.8 QD2 LEU 17 - HG12 ILE 23 far 0 57 0 - 9.0-11.0 QD2 LEU 36 - HG12 ILE 23 far 0 98 0 - 9.1-10.0 HG LEU 15 - HG12 ILE 23 far 0 61 0 - 9.2-10.8 QG2 ILE 23 - HG LEU 55 far 0 80 0 - 9.8-10.5 QD1 ILE 11 - HG LEU 55 far 0 44 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 631 from cnoeabs.peaks (1.72, 1.72, 25.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 23 + HG12 ILE 23 OK 100 100 - 100 HG LEU 55 + HG LEU 55 OK 64 64 - 100 Peak 632 from cnoeabs.peaks (1.23, 1.72, 25.35 ppm; 2.96 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 23 + HG12 ILE 23 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 LYS 52 - HG LEU 55 far 0 73 0 - 7.4-8.8 HB3 LEU 15 - HG12 ILE 23 far 0 100 0 - 7.7-8.9 HD2 LYS 52 - HG12 ILE 23 far 0 96 0 - 9.0-10.6 HG12 ILE 67 - HG LEU 55 far 0 69 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 633 from cnoeabs.peaks (0.75, 1.72, 25.35 ppm; 3.06 A): 4 out of 10 assignments used, quality = 1.00: * QD1 ILE 23 + HG12 ILE 23 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 55 + HG LEU 55 OK 73 73 100 100 2.3-3.0 3.0=100 QG2 VAL 69 + HG LEU 55 OK 53 62 100 86 3.4-4.0 ~8451=32, ~10472=26...(18) QD2 LEU 36 + HG LEU 55 OK 35 45 95 81 3.4-4.9 8248/2.1=26, ~8250=20...(18) HG2 LYS 52 - HG LEU 55 far 0 40 0 - 5.2-6.7 QG2 VAL 69 - HG12 ILE 23 far 0 85 0 - 6.5-7.7 QD1 ILE 23 - HG LEU 55 far 0 80 0 - 7.0-7.9 HG2 LYS 52 - HG12 ILE 23 far 0 59 0 - 7.8-10.2 QD2 LEU 36 - HG12 ILE 23 far 0 65 0 - 9.1-10.0 QD1 ILE 11 - HG LEU 55 far 0 75 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 634 from cnoeabs.peaks (8.92, 1.72, 25.35 ppm; 5.37 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 24 + HG12 ILE 23 OK 100 100 100 100 3.3-4.3 650/2.1=98, 6294/623=96...(15) H LEU 15 + HG12 ILE 23 OK 75 82 100 91 6.1-6.8 10804/3.2=61...(5) H ASN 71 - HG LEU 55 far 0 68 0 - 8.8-9.8 H ALA 24 - HG LEU 55 far 0 80 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 635 from cnoeabs.peaks (8.80, 1.23, 25.35 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 23 + HG13 ILE 23 OK 100 100 100 100 2.2-2.8 6287=94, 627/1.8=68...(14) H ILE 90 - HG2 LYS 88 far 2 40 5 - 4.7-8.6 H ASN 85 - HG2 LYS 88 far 0 23 0 - 5.8-6.6 Violated in 0 structures by 0.00 A. Peak 636 from cnoeabs.peaks (5.50, 1.23, 25.35 ppm; 4.84 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 23 + HG13 ILE 23 OK 100 100 100 100 3.7-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 637 from cnoeabs.peaks (1.77, 1.23, 25.35 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 23 + HG13 ILE 23 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 638 from cnoeabs.peaks (0.80, 1.23, 25.35 ppm; 3.32 A): 1 out of 9 assignments used, quality = 1.00: * QG2 ILE 23 + HG13 ILE 23 OK 100 100 100 100 2.0-2.3 3.2=100 QG2 ILE 90 - HG2 LYS 88 far 0 36 0 - 5.1-8.7 QD1 LEU 17 - HG13 ILE 23 far 0 71 0 - 6.7-8.8 QG2 VAL 69 - HG13 ILE 23 far 0 87 0 - 7.5-8.5 QG2 VAL 102 - HG13 ILE 23 far 0 65 0 - 7.6-8.8 HG2 LYS 52 - HG13 ILE 23 far 0 99 0 - 8.4-10.9 HB2 LYS 84 - HG2 LYS 88 far 0 24 0 - 8.5-9.6 QD2 LEU 17 - HG13 ILE 23 far 0 57 0 - 8.8-10.8 HG LEU 15 - HG13 ILE 23 far 0 61 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 639 from cnoeabs.peaks (1.72, 1.23, 25.35 ppm; 2.90 A): 2 out of 3 assignments used, quality = 1.00: * HG12 ILE 23 + HG13 ILE 23 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 88 + HG2 LYS 88 OK 28 28 100 100 2.3-2.7 3.0=94, ~3437=41...(35) HB VAL 25 - HG13 ILE 23 far 0 98 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 640 from cnoeabs.peaks (1.23, 1.23, 25.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 23 + HG13 ILE 23 OK 100 100 - 100 HG2 LYS 88 + HG2 LYS 88 OK 27 27 - 100 Peak 641 from cnoeabs.peaks (0.75, 1.23, 25.35 ppm; 3.19 A): 1 out of 4 assignments used, quality = 1.00: * QD1 ILE 23 + HG13 ILE 23 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 90 - HG2 LYS 88 far 0 31 0 - 5.1-8.7 QG2 VAL 69 - HG13 ILE 23 far 0 85 0 - 7.5-8.5 HG2 LYS 52 - HG13 ILE 23 far 0 59 0 - 8.4-10.9 Violated in 0 structures by 0.00 A. Peak 642 from cnoeabs.peaks (8.92, 1.23, 25.35 ppm; 5.51 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 24 + HG13 ILE 23 OK 100 100 100 100 4.4-5.2 650/2.1=99, 6294/624=97...(12) H LEU 15 + HG13 ILE 23 OK 78 82 100 95 6.0-6.7 10804/624=64...(6) H TRP 80 - HG2 LYS 88 far 0 22 0 - 9.1-11.0 H TRP 80 - HG13 ILE 23 far 0 61 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 643 from cnoeabs.peaks (8.80, 0.75, 13.70 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 23 + QD1 ILE 23 OK 100 100 100 100 3.8-4.1 6288=94, 635/2.1=79...(14) Violated in 2 structures by 0.00 A. Peak 644 from cnoeabs.peaks (5.50, 0.75, 13.70 ppm; 4.83 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 23 + QD1 ILE 23 OK 100 100 100 100 4.1-4.2 4.2=100 HA ILE 23 - QD1 ILE 11 far 0 95 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 645 from cnoeabs.peaks (1.77, 0.75, 13.70 ppm; 2.95 A): 1 out of 7 assignments used, quality = 1.00: * HB ILE 23 + QD1 ILE 23 OK 100 100 100 100 2.1-2.4 617=90, 629/2.1=60...(23) HB3 LEU 36 - QD1 ILE 11 far 0 73 0 - 5.7-7.2 HB3 PRO 35 - QD1 ILE 11 far 0 87 0 - 6.4-9.0 HG LEU 55 - QD1 ILE 23 far 0 75 0 - 7.0-7.9 HB3 LEU 36 - QD1 ILE 23 far 0 81 0 - 8.7-10.8 HB ILE 23 - QD1 ILE 11 far 0 95 0 - 9.5-10.1 HG LEU 55 - QD1 ILE 11 far 0 68 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 646 from cnoeabs.peaks (0.80, 0.75, 13.70 ppm; 2.40 A): 2 out of 20 assignments used, quality = 0.99: * QG2 ILE 23 + QD1 ILE 23 OK 98 100 100 98 2.1-2.5 625=64, 2.1/645=40...(23) QG2 ILE 28 + QD1 ILE 11 OK 36 83 50 86 3.6-4.6 625=24, 4.0/8743=12...(25) QG2 VAL 69 - QD1 ILE 23 far 0 87 0 - 4.6-5.4 HG2 LYS 52 - QD1 ILE 23 far 0 99 0 - 5.3-7.4 QD2 LEU 36 - QD1 ILE 11 far 0 91 0 - 5.4-6.9 QG2 VAL 102 - QD1 ILE 23 far 0 65 0 - 5.6-6.4 QD1 LEU 109 - QD1 ILE 11 far 0 55 0 - 5.7-16.2 QG2 VAL 102 - QD1 ILE 11 far 0 58 0 - 7.0-7.7 QG2 VAL 69 - QD1 ILE 11 far 0 79 0 - 7.2-7.6 QD1 LEU 17 - QD1 ILE 23 far 0 71 0 - 7.3-8.9 QD2 LEU 36 - QD1 ILE 23 far 0 98 0 - 7.6-8.5 QD1 ILE 67 - QD1 ILE 23 far 0 100 0 - 8.3-10.5 QG2 VAL 6 - QD1 ILE 11 far 0 60 0 - 8.7-11.6 HB3 LEU 55 - QD1 ILE 23 far 0 70 0 - 8.8-9.9 QD2 LEU 17 - QD1 ILE 23 far 0 57 0 - 9.0-10.5 QG2 ILE 23 - QD1 ILE 11 far 0 95 0 - 9.1-9.6 QD1 ILE 11 - QD1 ILE 23 far 0 63 0 - 9.2-9.9 HG LEU 15 - QD1 ILE 23 far 0 61 0 - 9.3-10.3 QG2 ILE 90 - QD1 ILE 23 far 0 90 0 - 9.3-16.3 QG1 VAL 6 - QD1 ILE 11 far 0 51 0 - 9.5-11.4 Violated in 10 structures by 0.01 A. Peak 647 from cnoeabs.peaks (1.72, 0.75, 13.70 ppm; 2.88 A): 1 out of 9 assignments used, quality = 1.00: * HG12 ILE 23 + QD1 ILE 23 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 25 - QD1 ILE 23 far 0 98 0 - 5.0-6.9 HB3 LEU 36 - QD1 ILE 11 far 0 76 0 - 5.7-7.2 HB3 PRO 35 - QD1 ILE 11 far 0 58 0 - 6.4-9.0 HG LEU 55 - QD1 ILE 23 far 0 88 0 - 7.0-7.9 HB VAL 25 - QD1 ILE 11 far 0 91 0 - 7.2-8.1 HB3 LEU 36 - QD1 ILE 23 far 0 84 0 - 8.7-10.8 HB3 ARG 66 - QD1 ILE 23 far 0 100 0 - 9.1-10.8 HG LEU 55 - QD1 ILE 11 far 0 80 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 648 from cnoeabs.peaks (1.23, 0.75, 13.70 ppm; 2.84 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 23 + QD1 ILE 23 OK 100 100 100 100 2.1-2.1 2.1=100 HD2 LYS 52 - QD1 ILE 23 far 0 96 0 - 6.0-7.6 HB3 LEU 15 - QD1 ILE 23 far 0 100 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 649 from cnoeabs.peaks (0.75, 0.75, 13.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 23 + QD1 ILE 23 OK 100 100 - 100 QD1 ILE 11 + QD1 ILE 11 OK 92 92 - 100 Peak 650 from cnoeabs.peaks (8.92, 0.75, 13.70 ppm; 4.01 A): 1 out of 6 assignments used, quality = 1.00: * H ALA 24 + QD1 ILE 23 OK 100 100 100 100 3.4-4.4 6297=74, 6294/3.3=67...(19) H LEU 15 - QD1 ILE 23 far 0 82 0 - 6.4-6.9 H ASN 71 - QD1 ILE 23 far 0 92 0 - 7.1-7.7 H ALA 24 - QD1 ILE 11 far 0 95 0 - 8.1-8.7 H TRP 80 - QD1 ILE 23 far 0 61 0 - 8.2-9.1 H GLY 30 - QD1 ILE 11 far 0 88 0 - 8.4-9.8 Violated in 5 structures by 0.05 A. Peak 651 from cnoeabs.peaks (8.92, 4.25, 50.30 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 24 + HA ALA 24 OK 100 100 100 100 2.8-2.9 3.0=100 H LEU 15 - HA ALA 24 far 0 82 0 - 6.7-7.6 Violated in 0 structures by 0.00 A. Peak 652 from cnoeabs.peaks (4.25, 4.25, 50.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 24 + HA ALA 24 OK 100 100 - 100 Peak 653 from cnoeabs.peaks (0.20, 4.25, 50.30 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 24 + HA ALA 24 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 102 - HA ALA 24 far 0 79 0 - 6.7-7.3 Violated in 0 structures by 0.00 A. Peak 654 from cnoeabs.peaks (7.45, 4.25, 50.30 ppm; 3.48 A): 1 out of 1 assignment used, quality = 0.99: * H VAL 25 + HA ALA 24 OK 99 100 100 99 2.5-2.6 3.6=93, 6304/2.1=67...(12) Violated in 0 structures by 0.00 A. Peak 655 from cnoeabs.peaks (8.92, 0.20, 23.38 ppm; 3.99 A): 2 out of 2 assignments used, quality = 1.00: * H ALA 24 + QB ALA 24 OK 100 100 100 100 2.6-2.8 2.9=100 H LEU 15 + QB ALA 24 OK 52 82 100 63 4.5-5.4 3.6/8957=20...(8) Violated in 0 structures by 0.00 A. Peak 656 from cnoeabs.peaks (4.25, 0.20, 23.38 ppm; 3.45 A): 2 out of 6 assignments used, quality = 1.00: * HA ALA 24 + QB ALA 24 OK 100 100 100 100 2.1-2.1 2.1=100 HA SER 38 + QB ALA 24 OK 22 98 100 23 2.4-4.1 ~6463=8, 10741/8147=6...(4) HA ALA 47 - QB ALA 24 far 0 85 0 - 6.5-7.4 HA VAL 102 - QB ALA 24 far 0 99 0 - 7.4-8.1 HA LEU 109 - QB ALA 24 far 0 100 0 - 7.8-17.8 HA3 GLY 106 - QB ALA 24 far 0 93 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 657 from cnoeabs.peaks (0.20, 0.20, 23.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 24 + QB ALA 24 OK 100 100 - 100 Peak 658 from cnoeabs.peaks (7.45, 0.20, 23.38 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 25 + QB ALA 24 OK 100 100 100 100 2.1-2.4 3.5=100 HZ3 TRP 16 - QB ALA 24 far 0 100 0 - 8.9-12.4 Violated in 0 structures by 0.00 A. Peak 659 from cnoeabs.peaks (7.45, 5.11, 60.23 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 25 + HA VAL 25 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 660 from cnoeabs.peaks (5.11, 5.11, 60.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 25 + HA VAL 25 OK 100 100 - 100 Peak 661 from cnoeabs.peaks (1.71, 5.11, 60.23 ppm; 5.30 A): 2 out of 5 assignments used, quality = 1.00: * HB VAL 25 + HA VAL 25 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 LEU 36 + HA VAL 25 OK 59 59 100 99 4.6-6.3 ~8944=50, ~8945=38...(20) HG LEU 55 - HA VAL 25 far 10 65 15 - 6.6-8.0 HG12 ILE 23 - HA VAL 25 far 0 98 0 - 6.9-7.5 HB3 ARG 66 - HA VAL 25 far 0 100 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 662 from cnoeabs.peaks (0.85, 5.11, 60.23 ppm; 3.39 A): 3 out of 7 assignments used, quality = 1.00: * QG2 VAL 25 + HA VAL 25 OK 100 100 100 100 2.0-3.2 3.2=100 QD1 LEU 12 + HA VAL 25 OK 87 100 100 87 3.1-4.0 3.8/10292=37, 672=37...(16) QD1 LEU 51 + HA VAL 25 OK 61 99 70 88 3.6-6.1 668/3.0=20, 680/678=19...(23) QG1 VAL 103 - HA VAL 25 far 13 87 15 - 4.3-7.0 QG2 ILE 11 - HA VAL 25 far 0 100 0 - 5.4-5.8 QG2 VAL 102 - HA VAL 25 far 0 99 0 - 7.1-7.9 QD1 LEU 109 - HA VAL 25 far 0 100 0 - 9.4-19.5 Violated in 0 structures by 0.00 A. Peak 663 from cnoeabs.peaks (0.97, 5.11, 60.23 ppm; 3.67 A): 2 out of 6 assignments used, quality = 1.00: * QG1 VAL 25 + HA VAL 25 OK 100 100 100 100 2.2-3.1 3.2=100 QG2 THR 37 + HA VAL 25 OK 78 90 95 92 4.5-5.2 8266/3.0=50, 669/3.0=31...(16) HG13 ILE 28 - HA VAL 25 far 0 91 0 - 7.7-10.0 QG1 VAL 76 - HA VAL 25 far 0 70 0 - 7.7-9.3 QG1 VAL 14 - HA VAL 25 far 0 82 0 - 8.6-9.3 HB2 LEU 15 - HA VAL 25 far 0 94 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 664 from cnoeabs.peaks (9.00, 5.11, 60.23 ppm; 3.39 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 26 + HA VAL 25 OK 100 100 100 100 2.2-2.3 6312=100, 6315/678=57...(12) H ILE 11 + HA VAL 25 OK 43 73 100 59 3.9-4.6 8756/678=29, 676/3.2=20...(6) H SER 34 - HA VAL 25 far 0 98 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 665 from cnoeabs.peaks (7.45, 1.71, 35.27 ppm; 3.74 A): 1 out of 5 assignments used, quality = 1.00: * H VAL 25 + HB VAL 25 OK 100 100 100 100 2.5-2.9 3.8=94, 6308/2.1=39...(13) HZ2 TRP 16 - HB3 LYS 88 poor 15 79 40 48 4.4-8.6 10588/10565=41...(3) HZ3 TRP 16 - HB3 LYS 88 far 0 92 0 - 6.4-11.4 HE22 GLN 89 - HB3 LYS 88 far 0 85 0 - 6.5-9.3 HZ2 TRP 60 - HB VAL 25 far 0 98 0 - 8.4-10.4 Violated in 0 structures by 0.00 A. Peak 666 from cnoeabs.peaks (5.11, 1.71, 35.27 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 25 + HB VAL 25 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 667 from cnoeabs.peaks (1.71, 1.71, 35.27 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 25 + HB VAL 25 OK 100 100 - 100 HB3 LYS 88 + HB3 LYS 88 OK 84 84 - 100 Peak 668 from cnoeabs.peaks (0.85, 1.71, 35.27 ppm; 3.03 A): 3 out of 8 assignments used, quality = 1.00: * QG2 VAL 25 + HB VAL 25 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 51 + HB VAL 25 OK 75 99 85 89 1.9-5.3 680/2.1=21, ~10911=18...(29) QD1 LEU 12 + HB VAL 25 OK 42 100 70 60 3.5-5.6 672/3.0=17, 671/3.8=9...(19) QG1 VAL 103 - HB VAL 25 far 0 87 0 - 6.5-9.2 QG2 ILE 11 - HB VAL 25 far 0 100 0 - 7.6-7.9 HB2 LYS 84 - HB3 LYS 88 far 0 91 0 - 7.7-10.4 HD2 LYS 98 - HB3 LYS 88 far 0 82 0 - 7.9-12.7 QG2 VAL 102 - HB VAL 25 far 0 99 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 669 from cnoeabs.peaks (0.97, 1.71, 35.27 ppm; 2.92 A): 2 out of 8 assignments used, quality = 1.00: * QG1 VAL 25 + HB VAL 25 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 37 + HB VAL 25 OK 81 90 100 90 1.9-3.5 8263=34, 8266/3.8=24...(21) HG3 LYS 52 - HB VAL 25 far 0 68 0 - 7.9-10.7 QG1 VAL 14 - HB3 LYS 88 far 0 72 0 - 8.6-11.5 QG1 VAL 76 - HB3 LYS 88 far 0 60 0 - 8.9-12.0 QG1 VAL 76 - HB VAL 25 far 0 70 0 - 8.9-11.2 HG13 ILE 28 - HB VAL 25 far 0 91 0 - 9.3-11.5 QG1 VAL 14 - HB VAL 25 far 0 82 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 670 from cnoeabs.peaks (9.00, 1.71, 35.27 ppm; 4.69 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 26 + HB VAL 25 OK 100 100 100 100 4.1-4.4 4.4=100 H ILE 11 + HB VAL 25 OK 60 73 90 90 5.4-6.3 8756/2.1=53, 676/2.1=38...(9) H SER 34 - HB VAL 25 far 0 98 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 671 from cnoeabs.peaks (7.45, 0.85, 24.01 ppm; 3.39 A): 3 out of 8 assignments used, quality = 1.00: * H VAL 25 + QG2 VAL 25 OK 98 100 100 98 2.5-3.9 4.0=61, 6306/2.1=52...(15) H VAL 25 + QD1 LEU 12 OK 62 99 90 70 4.4-5.0 6307=26, 3.0/672=22...(7) H VAL 25 + QD1 LEU 51 OK 58 83 90 78 2.4-6.1 6307=30, 3.8/668=16...(12) HZ2 TRP 60 - QG2 VAL 25 far 0 98 0 - 6.3-9.7 HZ3 TRP 16 - QD1 LEU 12 far 0 98 0 - 7.9-11.2 HZ2 TRP 60 - QD1 LEU 51 far 0 78 0 - 8.2-11.8 HZ2 TRP 16 - QD1 LEU 12 far 0 86 0 - 8.7-13.2 HZ3 TRP 16 - QD1 LEU 51 far 0 81 0 - 9.9-14.8 Violated in 3 structures by 0.01 A. Peak 672 from cnoeabs.peaks (5.11, 0.85, 24.01 ppm; 3.02 A): 3 out of 6 assignments used, quality = 1.00: * HA VAL 25 + QG2 VAL 25 OK 99 100 100 99 2.0-3.2 3.2=84, 678/2.1=62...(15) HA VAL 25 + QD1 LEU 12 OK 76 99 100 77 3.1-4.0 10292/3.8=28, 662=25...(16) HA VAL 25 + QD1 LEU 51 OK 33 83 50 80 3.6-6.1 662=17, 3.0/668=16...(21) HA ASP 46 - QD1 LEU 51 far 0 68 0 - 6.5-9.5 HA ASP 46 - QD1 LEU 12 far 0 86 0 - 9.2-9.8 HA PHE 99 - QD1 LEU 12 far 0 99 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 673 from cnoeabs.peaks (1.71, 0.85, 24.01 ppm; 2.63 A): 5 out of 15 assignments used, quality = 1.00: * HB VAL 25 + QG2 VAL 25 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 23 + QD1 LEU 12 OK 67 95 95 74 3.6-4.2 2.1/188=18, 4.0/8155=14...(24) HB VAL 25 + QD1 LEU 51 OK 53 83 80 80 1.9-5.3 668=23, 2.1/680=16...(26) HG LEU 55 + QG2 VAL 25 OK 46 65 85 82 3.4-4.8 2.1/8071=36, 2.1/8471=21...(18) HG12 ILE 23 + QD1 LEU 51 OK 33 78 55 76 1.9-5.5 8932/2.1=18...(23) HB VAL 25 - QD1 LEU 12 poor 17 99 35 51 3.5-5.6 3.0/672=13, 668=13...(17) HG LEU 55 - QD1 LEU 51 poor 12 47 45 56 2.2-6.2 2.1/8071=14, 6705/9505=8...(15) HB3 LEU 36 - QG2 VAL 25 far 3 59 5 - 1.9-5.5 HB3 ARG 66 - QG2 VAL 25 far 0 100 0 - 4.9-6.7 HG12 ILE 23 - QG2 VAL 25 far 0 98 0 - 5.0-7.2 HB3 LEU 36 - QD1 LEU 51 far 0 43 0 - 5.2-8.8 HB3 ARG 66 - QD1 LEU 51 far 0 81 0 - 5.7-9.8 HG LEU 55 - QD1 LEU 12 far 0 62 0 - 6.3-7.6 HB3 LEU 36 - QD1 LEU 12 far 0 57 0 - 6.9-8.9 HB3 ARG 66 - QD1 LEU 12 far 0 98 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 674 from cnoeabs.peaks (0.85, 0.85, 24.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG2 VAL 25 + QG2 VAL 25 OK 100 100 - 100 QD1 LEU 12 + QD1 LEU 12 OK 99 99 - 100 QD1 LEU 51 + QD1 LEU 51 OK 80 80 - 100 Peak 675 from cnoeabs.peaks (0.97, 0.85, 24.01 ppm; 2.40 A): 4 out of 24 assignments used, quality = 1.00: * QG1 VAL 25 + QG2 VAL 25 OK 100 100 100 100 2.0-2.1 2.1=100 QG2 THR 37 + QG2 VAL 25 OK 52 90 75 78 1.7-4.1 8257=19, 8258/8071=18...(23) QG1 VAL 25 + QD1 LEU 51 OK 31 83 50 76 2.6-5.7 680=25, 10911/2.1=19...(24) QG2 THR 37 + QD1 LEU 51 OK 23 68 50 66 2.5-5.6 8264/8346=12, 8257=10...(19) QG1 VAL 25 - QD1 LEU 12 far 5 99 5 - 3.1-5.4 QG1 VAL 76 - QD1 LEU 12 far 3 66 5 - 3.6-5.2 HG3 LYS 52 - QD1 LEU 51 far 0 49 0 - 4.1-7.8 QG1 VAL 14 - QD1 LEU 12 far 0 79 0 - 5.0-6.0 QG2 THR 37 - QD1 LEU 12 far 0 86 0 - 5.5-6.3 HG13 ILE 28 - QG2 VAL 25 far 0 91 0 - 6.2-9.9 QG1 VAL 76 - QG2 VAL 25 far 0 70 0 - 6.2-9.8 HG3 LYS 52 - QG2 VAL 25 far 0 68 0 - 6.2-8.6 QG1 VAL 76 - QD1 LEU 51 far 0 51 0 - 6.5-8.7 HG3 LYS 52 - QD1 LEU 12 far 0 64 0 - 6.7-9.4 QG2 THR 74 - QD1 LEU 51 far 0 78 0 - 6.9-9.4 QG2 THR 74 - QD1 LEU 12 far 0 95 0 - 6.9-7.3 QG1 VAL 14 - QD1 LEU 51 far 0 61 0 - 6.9-9.0 HB2 LEU 15 - QD1 LEU 12 far 0 91 0 - 7.2-8.6 HB2 LEU 15 - QD1 LEU 51 far 0 73 0 - 7.5-10.8 QG1 VAL 14 - QG2 VAL 25 far 0 82 0 - 7.5-9.5 QG2 THR 74 - QG2 VAL 25 far 0 98 0 - 8.9-11.3 HG13 ILE 28 - QD1 LEU 12 far 0 88 0 - 9.2-11.5 HG13 ILE 28 - QD1 LEU 51 far 0 70 0 - 9.4-13.9 HB2 LEU 15 - QG2 VAL 25 far 0 94 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 676 from cnoeabs.peaks (9.00, 0.85, 24.01 ppm; 3.43 A): 2 out of 7 assignments used, quality = 1.00: * H ASP 26 + QG2 VAL 25 OK 99 100 100 99 2.3-3.7 6315/2.1=75, 6312/3.2=58...(19) H ILE 11 + QG2 VAL 25 OK 66 73 100 90 3.1-4.5 8756/2.1=38, 6089=35...(15) H ASP 26 - QD1 LEU 12 far 10 99 10 - 4.9-5.6 H ASP 26 - QD1 LEU 51 far 0 83 0 - 5.2-7.8 H ILE 11 - QD1 LEU 51 far 0 54 0 - 6.0-8.6 H ILE 11 - QD1 LEU 12 far 0 70 0 - 6.0-6.7 H SER 34 - QG2 VAL 25 far 0 98 0 - 7.6-9.0 Violated in 2 structures by 0.00 A. Peak 677 from cnoeabs.peaks (7.45, 0.97, 22.57 ppm; 4.35 A): 2 out of 7 assignments used, quality = 1.00: * H VAL 25 + QG1 VAL 25 OK 100 100 100 100 2.7-3.9 4.0=100 HZ3 TRP 16 + QG1 VAL 14 OK 43 49 100 87 2.3-5.5 8840=29, 2.5/8839=29...(10) HZ2 TRP 16 - QG1 VAL 14 poor 16 40 40 - 3.3-6.8 HZ2 TRP 60 - QG1 VAL 25 far 0 98 0 - 5.8-7.4 HE22 GLN 89 - QG1 VAL 14 far 0 44 0 - 7.8-16.1 H GLY 97 - QG1 VAL 14 far 0 39 0 - 8.0-10.7 H VAL 25 - QG1 VAL 14 far 0 51 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 678 from cnoeabs.peaks (5.11, 0.97, 22.57 ppm; 3.03 A): 1 out of 4 assignments used, quality = 0.99: * HA VAL 25 + QG1 VAL 25 OK 99 100 100 99 2.2-3.1 3.2=85, 6312/6315=47...(15) HA PHE 99 - QG1 VAL 14 far 0 51 0 - 7.5-8.6 HA ASN 20 - QG1 VAL 14 far 0 51 0 - 7.9-9.0 HA VAL 25 - QG1 VAL 14 far 0 51 0 - 8.6-9.3 Violated in 6 structures by 0.02 A. Peak 679 from cnoeabs.peaks (1.71, 0.97, 22.57 ppm; 2.88 A): 3 out of 9 assignments used, quality = 1.00: * HB VAL 25 + QG1 VAL 25 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 55 + QG1 VAL 25 OK 55 65 100 83 2.8-4.3 2.1/8947=21, ~8071=20...(18) HB3 LEU 36 + QG1 VAL 25 OK 52 59 100 88 2.0-3.6 3.0/8944=34, 1.8/8945=25...(19) HB3 ARG 66 - QG1 VAL 25 far 0 100 0 - 5.0-7.4 HG12 ILE 23 - QG1 VAL 14 far 0 47 0 - 6.2-7.0 HB2 GLN 96 - QG1 VAL 14 far 0 45 0 - 6.6-11.5 HG12 ILE 23 - QG1 VAL 25 far 0 98 0 - 7.2-8.1 HB3 LYS 88 - QG1 VAL 14 far 0 43 0 - 8.6-11.5 HB VAL 25 - QG1 VAL 14 far 0 51 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 680 from cnoeabs.peaks (0.85, 0.97, 22.57 ppm; 2.50 A): 2 out of 21 assignments used, quality = 1.00: * QG2 VAL 25 + QG1 VAL 25 OK 100 100 100 100 2.0-2.1 2.1=100 QD1 LEU 51 + QG1 VAL 25 OK 38 99 50 78 2.6-5.7 2.1/10911=22, 675=15...(26) QD1 LEU 12 - QG1 VAL 25 far 5 100 5 - 3.1-5.4 QG2 VAL 102 - QG1 VAL 14 far 0 49 0 - 4.7-5.3 QG1 VAL 103 - QG1 VAL 25 far 0 87 0 - 4.9-7.8 QD1 LEU 12 - QG1 VAL 14 far 0 51 0 - 5.0-6.0 HG LEU 15 - QG1 VAL 14 far 0 50 0 - 5.2-6.4 QG2 ILE 11 - QG1 VAL 25 far 0 100 0 - 5.2-6.5 QD1 LEU 17 - QG1 VAL 14 far 0 48 0 - 5.3-6.5 QG1 VAL 103 - QG1 VAL 14 far 0 38 0 - 5.9-7.7 QD2 LEU 17 - QG1 VAL 14 far 0 50 0 - 6.0-6.9 QG2 VAL 102 - QG1 VAL 25 far 0 99 0 - 6.5-8.8 HD2 LYS 98 - QG1 VAL 14 far 0 42 0 - 6.7-10.0 QD1 LEU 51 - QG1 VAL 14 far 0 48 0 - 6.9-9.0 QG2 VAL 25 - QG1 VAL 14 far 0 51 0 - 7.5-9.5 QD1 LEU 109 - QG1 VAL 14 far 0 50 0 - 8.0-14.6 QG2 ILE 11 - QG1 VAL 14 far 0 50 0 - 8.1-8.7 QG2 VAL 6 - QG1 VAL 25 far 0 99 0 - 8.4-11.6 QG1 VAL 6 - QG1 VAL 25 far 0 100 0 - 9.0-11.7 QD1 LEU 109 - QG1 VAL 25 far 0 100 0 - 9.0-18.0 HB2 LYS 84 - QG1 VAL 14 far 0 49 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 681 from cnoeabs.peaks (0.97, 0.97, 22.57 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 25 + QG1 VAL 25 OK 100 100 - 100 QG1 VAL 14 + QG1 VAL 14 OK 36 36 - 100 Peak 682 from cnoeabs.peaks (9.00, 0.97, 22.57 ppm; 3.07 A): 2 out of 4 assignments used, quality = 1.00: * H ASP 26 + QG1 VAL 25 OK 100 100 100 100 2.1-3.1 6315=98, 6312/678=49...(20) H ILE 11 + QG1 VAL 25 OK 68 73 100 93 2.4-4.4 8756=44, 6082/8154=27...(20) H SER 34 - QG1 VAL 25 far 0 98 0 - 6.3-7.7 H ASP 26 - QG1 VAL 14 far 0 51 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 683 from cnoeabs.peaks (9.00, 5.31, 52.61 ppm; 3.87 A): 3 out of 3 assignments used, quality = 1.00: * H ASP 26 + HA ASP 26 OK 100 100 100 100 2.9-2.9 3.0=100 H SER 34 + HA ASP 26 OK 73 98 80 94 4.3-5.5 8228/6322=59...(14) H ILE 11 + HA ASP 26 OK 66 73 100 90 4.2-4.6 4.0/8059=20...(18) Violated in 0 structures by 0.00 A. Peak 684 from cnoeabs.peaks (5.31, 5.31, 52.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 26 + HA ASP 26 OK 100 100 - 100 Peak 685 from cnoeabs.peaks (2.32, 5.31, 52.61 ppm; 3.60 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ASP 26 + HA ASP 26 OK 100 100 100 100 2.9-3.0 3.0=100 HB3 ASP 26 + HA ASP 26 OK 100 100 100 100 2.6-2.8 3.0=100 HG2 GLU 54 - HA ASP 26 far 0 84 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 686 from cnoeabs.peaks (2.33, 5.31, 52.61 ppm; 3.62 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ASP 26 + HA ASP 26 OK 100 100 100 100 2.6-2.8 3.0=100 HB2 ASP 26 + HA ASP 26 OK 100 100 100 100 2.9-3.0 3.0=100 HG2 GLU 54 - HA ASP 26 far 0 91 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 687 from cnoeabs.peaks (9.18, 5.31, 52.61 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 27 + HA ASP 26 OK 100 100 100 100 2.1-2.4 6322=100, 6323/3.0=26...(28) H LEU 12 - HA ASP 26 far 0 95 0 - 6.8-7.2 Violated in 0 structures by 0.00 A. Peak 688 from cnoeabs.peaks (9.00, 2.32, 43.62 ppm; 3.71 A): 6 out of 6 assignments used, quality = 1.00: * H ASP 26 + HB2 ASP 26 OK 96 100 100 96 2.3-2.7 4.0=78, 6317/1.8=39...(18) H ASP 26 + HB3 ASP 26 OK 96 100 100 96 3.3-3.7 4.0=78, 6317/1.8=40...(15) H SER 34 + HB3 ASP 26 OK 96 98 100 98 2.9-4.0 6426/8217=63, 8216=59...(11) H ILE 11 + HB2 ASP 26 OK 65 73 100 88 3.2-4.3 4.0/8050=28, 4.0/8049=22...(16) H ILE 11 + HB3 ASP 26 OK 61 73 100 84 3.8-4.6 4.0/8049=23...(13) H SER 34 + HB2 ASP 26 OK 22 98 25 90 4.6-5.8 8216/1.8=49, 8228/4.4=38...(10) Violated in 0 structures by 0.00 A. Peak 689 from cnoeabs.peaks (5.31, 2.32, 43.62 ppm; 3.87 A): 4 out of 4 assignments used, quality = 1.00: * HA ASP 26 + HB2 ASP 26 OK 100 100 100 100 2.9-3.0 3.0=100 HA ASP 26 + HB3 ASP 26 OK 100 100 100 100 2.6-2.8 3.0=100 HA PHE 10 + HB3 ASP 26 OK 83 99 100 84 4.8-5.3 8730/4.4=31...(14) HA PHE 10 + HB2 ASP 26 OK 65 99 75 87 4.9-5.7 8060/8050=32...(14) Violated in 0 structures by 0.00 A. Peak 690 from cnoeabs.peaks (2.32, 2.32, 43.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ASP 26 + HB2 ASP 26 OK 100 100 - 100 HB3 ASP 26 + HB3 ASP 26 OK 100 100 - 100 Peak 691 from cnoeabs.peaks (2.33, 2.32, 43.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 ASP 26 + HB3 ASP 26 OK 100 100 - 100 HB2 ASP 26 + HB2 ASP 26 OK 100 100 - 100 Reference assignment not found: HB3 ASP 26 - HB2 ASP 26 Peak 692 from cnoeabs.peaks (9.18, 2.32, 43.62 ppm; 3.91 A): 3 out of 4 assignments used, quality = 1.00: H GLN 27 + HB3 ASP 26 OK 100 100 100 100 2.4-3.5 6322/3.0=75, 4.4=69...(21) * H GLN 27 + HB2 ASP 26 OK 99 100 100 99 3.8-4.5 6322/3.0=75, 4.4=69...(22) H LEU 12 + HB2 ASP 26 OK 80 95 100 85 4.4-5.3 168/8050=34...(11) H LEU 12 - HB3 ASP 26 far 0 94 0 - 5.9-6.5 Violated in 0 structures by 0.00 A. Peak 693 from cnoeabs.peaks (9.00, 2.33, 43.62 ppm; 3.71 A): 6 out of 6 assignments used, quality = 1.00: H ASP 26 + HB2 ASP 26 OK 96 100 100 96 2.3-2.7 4.0=78, 6317/1.8=39...(18) H SER 34 + HB3 ASP 26 OK 96 98 100 98 2.9-4.0 6426/8217=64, 8216=61...(11) * H ASP 26 + HB3 ASP 26 OK 96 100 100 96 3.3-3.7 4.0=78, 6317/1.8=40...(15) H ILE 11 + HB2 ASP 26 OK 64 73 100 87 3.2-4.3 4.0/11205=24...(16) H ILE 11 + HB3 ASP 26 OK 63 73 100 85 3.8-4.6 4.0/8049=24...(13) H SER 34 + HB2 ASP 26 OK 22 98 25 90 4.6-5.8 8216/1.8=49, 8228/4.4=38...(10) Violated in 0 structures by 0.00 A. Peak 694 from cnoeabs.peaks (5.31, 2.33, 43.62 ppm; 3.87 A): 4 out of 4 assignments used, quality = 1.00: * HA ASP 26 + HB3 ASP 26 OK 100 100 100 100 2.6-2.8 3.0=100 HA ASP 26 + HB2 ASP 26 OK 100 100 100 100 2.9-3.0 3.0=100 HA PHE 10 + HB3 ASP 26 OK 84 99 100 84 4.8-5.3 8730/4.4=31...(14) HA PHE 10 + HB2 ASP 26 OK 64 99 75 86 4.9-5.7 8730/4.4=31...(14) Violated in 0 structures by 0.00 A. Peak 695 from cnoeabs.peaks (2.32, 2.33, 43.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 ASP 26 + HB3 ASP 26 OK 100 100 - 100 HB2 ASP 26 + HB2 ASP 26 OK 100 100 - 100 Reference assignment not found: HB2 ASP 26 - HB3 ASP 26 Peak 696 from cnoeabs.peaks (2.33, 2.33, 43.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASP 26 + HB3 ASP 26 OK 100 100 - 100 HB2 ASP 26 + HB2 ASP 26 OK 100 100 - 100 Peak 697 from cnoeabs.peaks (9.18, 2.33, 43.62 ppm; 3.91 A): 3 out of 4 assignments used, quality = 1.00: * H GLN 27 + HB3 ASP 26 OK 100 100 100 100 2.4-3.5 6322/3.0=75, 4.4=69...(21) H GLN 27 + HB2 ASP 26 OK 99 100 100 99 3.8-4.5 6322/3.0=75, 4.4=69...(22) H LEU 12 + HB2 ASP 26 OK 79 94 100 84 4.4-5.3 168/11205=30...(11) H LEU 12 - HB3 ASP 26 far 0 95 0 - 5.9-6.5 Violated in 0 structures by 0.00 A. Peak 698 from cnoeabs.peaks (9.18, 5.03, 53.30 ppm; 4.70 A): 2 out of 4 assignments used, quality = 1.00: * H GLN 27 + HA GLN 27 OK 100 100 100 100 2.9-2.9 2.9=100 H TRP 16 + HA LEU 17 OK 35 56 100 63 5.2-5.3 8845/4.0=28...(5) HE1 TRP 80 - HA LEU 17 poor 10 42 25 - 4.9-11.3 H LEU 12 - HA GLN 27 far 0 95 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 699 from cnoeabs.peaks (5.03, 5.03, 53.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 27 + HA GLN 27 OK 100 100 - 100 HA LEU 17 + HA LEU 17 OK 41 41 - 100 Peak 700 from cnoeabs.peaks (1.97, 5.03, 53.30 ppm; 3.34 A): 2 out of 8 assignments used, quality = 1.00: * HB2 GLN 27 + HA GLN 27 OK 100 100 100 100 2.2-2.7 3.0=100 HB3 GLN 27 + HA GLN 27 OK 100 100 100 100 2.3-3.0 3.0=100 HB ILE 90 - HA LEU 17 far 3 52 5 - 4.8-13.8 HG13 ILE 90 - HA LEU 17 far 0 46 0 - 6.9-15.0 HB3 GLN 89 - HA LEU 17 far 0 46 0 - 7.1-14.1 HB VAL 69 - HA GLN 27 far 0 100 0 - 7.5-8.4 HB3 GLN 19 - HA LEU 17 far 0 55 0 - 7.8-9.0 HB2 GLU 54 - HA GLN 27 far 0 94 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 701 from cnoeabs.peaks (1.98, 5.03, 53.30 ppm; 3.34 A): 2 out of 8 assignments used, quality = 1.00: * HB3 GLN 27 + HA GLN 27 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLN 27 + HA GLN 27 OK 100 100 100 100 2.2-2.7 3.0=100 HB ILE 90 - HA LEU 17 far 3 54 5 - 4.8-13.8 HG13 ILE 90 - HA LEU 17 far 0 43 0 - 6.9-15.0 HB3 GLN 89 - HA LEU 17 far 0 43 0 - 7.1-14.1 HB VAL 69 - HA GLN 27 far 0 100 0 - 7.5-8.4 HB3 GLN 19 - HA LEU 17 far 0 56 0 - 7.8-9.0 HB2 GLU 54 - HA GLN 27 far 0 91 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 702 from cnoeabs.peaks (2.07, 5.03, 53.30 ppm; 4.44 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLN 27 + HA GLN 27 OK 100 100 100 100 2.9-3.8 3.9=100 HG3 GLU 110 - HA LEU 17 far 0 46 0 - 6.3-24.4 QE MET 92 - HA LEU 17 far 0 30 0 - 8.1-14.1 HG2 PRO 35 - HA GLN 27 far 0 99 0 - 8.5-9.4 HB2 TYR 39 - HA LEU 17 far 0 28 0 - 8.7-11.9 Violated in 0 structures by 0.00 A. Peak 703 from cnoeabs.peaks (2.18, 5.03, 53.30 ppm; 4.33 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLN 27 + HA GLN 27 OK 100 100 100 100 3.0-3.7 3.9=100 HB2 ASN 20 - HA LEU 17 far 6 41 15 - 5.4-9.0 HG2 GLU 110 - HA LEU 17 far 2 47 5 - 5.8-25.5 HB2 PRO 35 - HA GLN 27 far 0 100 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 706 from cnoeabs.peaks (8.52, 5.03, 53.30 ppm; 3.21 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 28 + HA GLN 27 OK 100 100 100 100 2.1-2.2 6351=100, 8176/8045=39...(17) H SER 9 - HA GLN 27 far 15 98 15 - 4.4-5.5 Violated in 0 structures by 0.00 A. Peak 707 from cnoeabs.peaks (9.18, 1.97, 31.64 ppm; 3.66 A): 3 out of 7 assignments used, quality = 1.00: H GLN 27 + HB3 GLN 27 OK 100 100 100 100 2.1-3.7 4.0=76, 6329/3.0=56...(21) * H GLN 27 + HB2 GLN 27 OK 100 100 100 100 2.4-3.7 4.0=76, 6329/3.0=56...(22) H LEU 12 + HB VAL 69 OK 40 72 100 56 4.4-4.9 6107/8075=18...(9) H GLN 27 - HB VAL 69 far 0 80 0 - 8.4-9.1 H LEU 12 - HB2 GLN 27 far 0 95 0 - 9.5-10.2 H LEU 12 - HB3 PRO 100 far 0 52 0 - 9.6-11.1 H LEU 12 - HB3 GLN 27 far 0 95 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 708 from cnoeabs.peaks (5.03, 1.97, 31.64 ppm; 3.41 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 27 + HB2 GLN 27 OK 100 100 100 100 2.2-2.7 3.0=100 HA GLN 27 + HB3 GLN 27 OK 100 100 100 100 2.3-3.0 3.0=100 HA PRO 35 - HB3 GLN 27 poor 8 93 25 35 4.7-7.2 6325/4.0=17, 9158/8253=8...(5) HA PRO 35 - HB2 GLN 27 far 0 93 0 - 5.5-7.4 HA GLN 27 - HB VAL 69 far 0 80 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 709 from cnoeabs.peaks (1.97, 1.97, 31.64 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB2 GLN 27 + HB2 GLN 27 OK 100 100 - 100 HB3 GLN 27 + HB3 GLN 27 OK 100 100 - 100 HB2 LYS 31 + HB2 LYS 31 OK 89 89 - 100 HB VAL 69 + HB VAL 69 OK 80 80 - 100 HB3 PRO 100 + HB3 PRO 100 OK 49 49 - 100 Peak 710 from cnoeabs.peaks (1.98, 1.97, 31.64 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HB3 GLN 27 + HB3 GLN 27 OK 100 100 - 100 HB2 GLN 27 + HB2 GLN 27 OK 100 100 - 100 HB2 LYS 31 + HB2 LYS 31 OK 89 89 - 100 HB VAL 69 + HB VAL 69 OK 79 79 - 100 HB3 PRO 100 + HB3 PRO 100 OK 52 52 - 100 Reference assignment not found: HB3 GLN 27 - HB2 GLN 27 Peak 711 from cnoeabs.peaks (2.07, 1.97, 31.64 ppm; 2.83 A): 2 out of 7 assignments used, quality = 1.00: HG2 GLN 27 + HB3 GLN 27 OK 99 100 100 99 2.2-3.0 3.0=88, 727/1.8=31...(22) * HG2 GLN 27 + HB2 GLN 27 OK 99 100 100 99 2.2-3.0 3.0=88, 728/1.8=32...(22) HG2 PRO 35 - HB3 GLN 27 far 0 99 0 - 5.9-9.1 HG2 PRO 35 - HB2 GLN 27 far 0 99 0 - 6.8-9.1 HG2 GLN 27 - HB2 LYS 31 far 0 89 0 - 8.7-12.9 QE MET 92 - HB3 PRO 100 far 0 32 0 - 9.5-15.9 HG3 GLU 110 - HB3 GLN 27 far 0 90 0 - 9.5-32.6 Violated in 0 structures by 0.00 A. Peak 712 from cnoeabs.peaks (2.18, 1.97, 31.64 ppm; 3.20 A): 2 out of 10 assignments used, quality = 1.00: * HG3 GLN 27 + HB2 GLN 27 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLN 27 + HB3 GLN 27 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 PRO 35 - HB3 GLN 27 far 0 100 0 - 6.3-9.3 HB VAL 102 - HB3 PRO 100 far 0 58 0 - 6.9-7.8 HB3 GLU 94 - HB3 PRO 100 far 0 34 0 - 7.1-14.5 HG3 GLN 96 - HB3 PRO 100 far 0 52 0 - 7.3-12.7 HB2 PRO 35 - HB2 GLN 27 far 0 100 0 - 7.4-9.5 HG3 GLN 27 - HB2 LYS 31 far 0 89 0 - 7.8-13.1 HB VAL 102 - HB VAL 69 far 0 80 0 - 8.7-9.2 HG2 GLU 94 - HB3 PRO 100 far 0 29 0 - 8.9-16.0 Violated in 0 structures by 0.00 A. Peak 713 from cnoeabs.peaks (7.17, 1.97, 31.64 ppm; 4.48 A): 2 out of 7 assignments used, quality = 1.00: * HE21 GLN 27 + HB2 GLN 27 OK 100 100 100 100 1.9-4.2 4.5=97, 6339/3.0=85...(17) HE21 GLN 27 + HB3 GLN 27 OK 100 100 100 100 2.4-4.5 4.5=97, 6339/3.0=85...(17) QD PHE 104 - HB3 PRO 100 far 0 59 0 - 7.3-10.2 HE21 GLN 27 - HB2 LYS 31 far 0 89 0 - 8.4-14.9 HD1 TRP 60 - HB2 GLN 27 far 0 91 0 - 8.5-9.9 HD1 TRP 60 - HB3 GLN 27 far 0 90 0 - 9.1-10.9 QD PHE 104 - HB VAL 69 far 0 80 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 715 from cnoeabs.peaks (8.52, 1.97, 31.64 ppm; 4.07 A): 2 out of 10 assignments used, quality = 1.00: * H ILE 28 + HB2 GLN 27 OK 100 100 100 100 3.1-4.4 6351/3.0=82, 6354/3.0=68...(16) H ILE 28 + HB3 GLN 27 OK 100 100 100 100 3.0-4.6 6351/3.0=82, 6354/3.0=68...(16) H SER 9 - HB2 GLN 27 far 10 98 10 - 4.5-7.1 H SER 9 - HB3 GLN 27 far 10 98 10 - 4.6-7.5 H ILE 67 - HB VAL 69 far 0 67 0 - 7.4-7.6 H ILE 28 - HB VAL 69 far 0 80 0 - 8.4-10.1 H SER 9 - HB2 LYS 31 far 0 85 0 - 8.8-11.4 H VAL 14 - HB VAL 69 far 0 62 0 - 8.9-9.7 H ILE 28 - HB2 LYS 31 far 0 89 0 - 9.4-12.0 H GLU 56 - HB VAL 69 far 0 61 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 716 from cnoeabs.peaks (9.18, 1.98, 31.64 ppm; 3.66 A): 3 out of 7 assignments used, quality = 1.00: * H GLN 27 + HB3 GLN 27 OK 100 100 100 100 2.1-3.7 4.0=76, 6329/3.0=56...(21) H GLN 27 + HB2 GLN 27 OK 100 100 100 100 2.4-3.7 4.0=76, 6329/3.0=56...(22) H LEU 12 + HB VAL 69 OK 39 71 100 55 4.4-4.9 6107/8075=18...(9) H GLN 27 - HB VAL 69 far 0 80 0 - 8.4-9.1 H LEU 12 - HB2 GLN 27 far 0 95 0 - 9.5-10.2 H LEU 12 - HB3 PRO 100 far 0 54 0 - 9.6-11.1 H LEU 12 - HB3 GLN 27 far 0 95 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 717 from cnoeabs.peaks (5.03, 1.98, 31.64 ppm; 3.41 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 27 + HB3 GLN 27 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 27 + HB2 GLN 27 OK 100 100 100 100 2.2-2.7 3.0=100 HA PRO 35 - HB3 GLN 27 poor 8 93 25 35 4.7-7.2 6325/4.0=17, 9158/8253=8...(5) HA PRO 35 - HB2 GLN 27 far 0 93 0 - 5.5-7.4 HA GLN 27 - HB VAL 69 far 0 80 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 718 from cnoeabs.peaks (1.97, 1.98, 31.64 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HB3 GLN 27 + HB3 GLN 27 OK 100 100 - 100 HB2 GLN 27 + HB2 GLN 27 OK 100 100 - 100 HB2 LYS 31 + HB2 LYS 31 OK 89 89 - 100 HB VAL 69 + HB VAL 69 OK 79 79 - 100 HB3 PRO 100 + HB3 PRO 100 OK 52 52 - 100 Reference assignment not found: HB2 GLN 27 - HB3 GLN 27 Peak 719 from cnoeabs.peaks (1.98, 1.98, 31.64 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB3 GLN 27 + HB3 GLN 27 OK 100 100 - 100 HB2 GLN 27 + HB2 GLN 27 OK 100 100 - 100 HB2 LYS 31 + HB2 LYS 31 OK 90 90 - 100 HB VAL 69 + HB VAL 69 OK 78 78 - 100 HB3 PRO 100 + HB3 PRO 100 OK 54 54 - 100 Peak 720 from cnoeabs.peaks (2.07, 1.98, 31.64 ppm; 2.83 A): 2 out of 7 assignments used, quality = 1.00: * HG2 GLN 27 + HB3 GLN 27 OK 99 100 100 99 2.2-3.0 3.0=88, 727/1.8=31...(22) HG2 GLN 27 + HB2 GLN 27 OK 99 100 100 99 2.2-3.0 3.0=88, 728/1.8=32...(22) HG2 PRO 35 - HB3 GLN 27 far 0 99 0 - 5.9-9.1 HG2 PRO 35 - HB2 GLN 27 far 0 99 0 - 6.8-9.1 HG2 GLN 27 - HB2 LYS 31 far 0 90 0 - 8.7-12.9 QE MET 92 - HB3 PRO 100 far 0 33 0 - 9.5-15.9 HG3 GLU 110 - HB3 GLN 27 far 0 91 0 - 9.5-32.6 Violated in 0 structures by 0.00 A. Peak 721 from cnoeabs.peaks (2.18, 1.98, 31.64 ppm; 3.20 A): 2 out of 10 assignments used, quality = 1.00: * HG3 GLN 27 + HB3 GLN 27 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLN 27 + HB2 GLN 27 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 PRO 35 - HB3 GLN 27 far 0 100 0 - 6.3-9.3 HB VAL 102 - HB3 PRO 100 far 0 61 0 - 6.9-7.8 HB3 GLU 94 - HB3 PRO 100 far 0 36 0 - 7.1-14.5 HG3 GLN 96 - HB3 PRO 100 far 0 55 0 - 7.3-12.7 HB2 PRO 35 - HB2 GLN 27 far 0 100 0 - 7.4-9.5 HG3 GLN 27 - HB2 LYS 31 far 0 90 0 - 7.8-13.1 HB VAL 102 - HB VAL 69 far 0 79 0 - 8.7-9.2 HG2 GLU 94 - HB3 PRO 100 far 0 31 0 - 8.9-16.0 Violated in 0 structures by 0.00 A. Peak 722 from cnoeabs.peaks (7.17, 1.98, 31.64 ppm; 4.48 A): 2 out of 7 assignments used, quality = 1.00: * HE21 GLN 27 + HB3 GLN 27 OK 100 100 100 100 2.4-4.5 4.5=97, 6339/3.0=85...(17) HE21 GLN 27 + HB2 GLN 27 OK 100 100 100 100 1.9-4.2 4.5=97, 6339/3.0=85...(17) QD PHE 104 - HB3 PRO 100 far 0 62 0 - 7.3-10.2 HE21 GLN 27 - HB2 LYS 31 far 0 90 0 - 8.4-14.9 HD1 TRP 60 - HB2 GLN 27 far 0 90 0 - 8.5-9.9 HD1 TRP 60 - HB3 GLN 27 far 0 91 0 - 9.1-10.9 QD PHE 104 - HB VAL 69 far 0 79 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 724 from cnoeabs.peaks (8.52, 1.98, 31.64 ppm; 4.07 A): 2 out of 10 assignments used, quality = 1.00: * H ILE 28 + HB3 GLN 27 OK 100 100 100 100 3.0-4.6 6351/3.0=82, 6354/3.0=68...(16) H ILE 28 + HB2 GLN 27 OK 100 100 100 100 3.1-4.4 6351/3.0=82, 6354/3.0=68...(15) H SER 9 - HB3 GLN 27 far 10 98 10 - 4.6-7.5 H SER 9 - HB2 GLN 27 far 10 98 10 - 4.5-7.1 H ILE 67 - HB VAL 69 far 0 66 0 - 7.4-7.6 H ILE 28 - HB VAL 69 far 0 80 0 - 8.4-10.1 H SER 9 - HB2 LYS 31 far 0 85 0 - 8.8-11.4 H VAL 14 - HB VAL 69 far 0 61 0 - 8.9-9.7 H ILE 28 - HB2 LYS 31 far 0 90 0 - 9.4-12.0 H GLU 56 - HB VAL 69 far 0 60 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 725 from cnoeabs.peaks (9.18, 2.07, 33.17 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 27 + HG2 GLN 27 OK 100 100 100 100 3.1-4.5 6328=100, 6329/1.8=92...(18) Violated in 12 structures by 0.05 A. Peak 726 from cnoeabs.peaks (5.03, 2.07, 33.17 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 27 + HG2 GLN 27 OK 100 100 100 100 2.9-3.8 3.9=87, 735/1.8=72...(25) HA PRO 35 - HG2 GLN 27 far 0 93 0 - 5.4-7.9 Violated in 2 structures by 0.01 A. Peak 727 from cnoeabs.peaks (1.97, 2.07, 33.17 ppm; 2.93 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLN 27 + HG2 GLN 27 OK 100 100 100 100 2.2-3.0 3.0=98, 1.8/720=35...(22) HB3 GLN 27 + HG2 GLN 27 OK 100 100 100 100 2.2-3.0 3.0=98, 1.8/711=35...(22) HB2 LYS 31 - HG2 GLN 27 far 0 100 0 - 8.7-12.9 HB VAL 6 - HG2 GLN 27 far 0 93 0 - 8.9-12.1 Violated in 0 structures by 0.00 A. Peak 728 from cnoeabs.peaks (1.98, 2.07, 33.17 ppm; 2.93 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLN 27 + HG2 GLN 27 OK 100 100 100 100 2.2-3.0 3.0=98, 1.8/711=35...(22) HB2 GLN 27 + HG2 GLN 27 OK 100 100 100 100 2.2-3.0 3.0=98, 1.8/720=35...(22) HB2 LYS 31 - HG2 GLN 27 far 0 100 0 - 8.7-12.9 HB VAL 6 - HG2 GLN 27 far 0 96 0 - 8.9-12.1 Violated in 0 structures by 0.00 A. Peak 729 from cnoeabs.peaks (2.07, 2.07, 33.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 27 + HG2 GLN 27 OK 100 100 - 100 Peak 730 from cnoeabs.peaks (2.18, 2.07, 33.17 ppm; 2.70 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 27 + HG2 GLN 27 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 35 - HG2 GLN 27 far 0 100 0 - 6.6-9.6 Violated in 0 structures by 0.00 A. Peak 731 from cnoeabs.peaks (7.17, 2.07, 33.17 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 27 + HG2 GLN 27 OK 100 100 100 100 2.1-3.5 3.5=100 HD1 TRP 60 - HG2 GLN 27 far 0 91 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 732 from cnoeabs.peaks (6.69, 2.07, 33.17 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 27 + HG2 GLN 27 OK 100 100 100 100 3.4-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 733 from cnoeabs.peaks (8.52, 2.07, 33.17 ppm; 4.14 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 28 + HG2 GLN 27 OK 100 100 100 100 3.1-4.2 6354=100, 6355/1.8=87...(18) H SER 9 + HG2 GLN 27 OK 63 98 80 80 4.7-6.5 6062/8032=59...(7) Violated in 1 structures by 0.00 A. Peak 734 from cnoeabs.peaks (9.18, 2.18, 33.17 ppm; 4.37 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 27 + HG3 GLN 27 OK 100 100 100 100 2.6-4.4 6329=100, 6328/1.8=91...(18) H LEU 12 - HB VAL 102 far 0 93 0 - 5.9-6.4 H TRP 16 - HB VAL 102 far 0 99 0 - 9.3-10.4 Violated in 1 structures by 0.00 A. Peak 735 from cnoeabs.peaks (5.03, 2.18, 33.17 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 27 + HG3 GLN 27 OK 100 100 100 100 3.0-3.7 3.9=93, 726/1.8=77...(24) HA PRO 35 - HG3 GLN 27 far 9 93 10 - 4.6-7.7 Violated in 0 structures by 0.00 A. Peak 736 from cnoeabs.peaks (1.97, 2.18, 33.17 ppm; 2.98 A): 2 out of 13 assignments used, quality = 1.00: * HB2 GLN 27 + HG3 GLN 27 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLN 27 + HG3 GLN 27 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 PRO 100 - HB VAL 102 far 5 96 5 - 4.3-7.2 HB2 GLN 72 - HB VAL 102 far 0 93 0 - 4.6-5.8 HB3 GLU 101 - HB VAL 102 far 0 79 0 - 5.0-6.2 HG3 PRO 100 - HB VAL 102 far 0 96 0 - 5.6-8.2 HB3 PRO 100 - HB VAL 102 far 0 90 0 - 6.9-7.8 HG13 ILE 90 - HB VAL 102 far 0 89 0 - 7.1-17.2 HB2 LYS 31 - HG3 GLN 27 far 0 100 0 - 7.8-13.1 HB VAL 69 - HB VAL 102 far 0 99 0 - 8.7-9.2 HB ILE 90 - HB VAL 102 far 0 97 0 - 9.2-17.6 HB VAL 6 - HG3 GLN 27 far 0 93 0 - 9.3-12.9 HB2 GLU 94 - HB VAL 102 far 0 99 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 737 from cnoeabs.peaks (1.98, 2.18, 33.17 ppm; 2.98 A): 2 out of 13 assignments used, quality = 1.00: * HB3 GLN 27 + HG3 GLN 27 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLN 27 + HG3 GLN 27 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 PRO 100 - HB VAL 102 far 5 94 5 - 4.3-7.2 HB2 GLN 72 - HB VAL 102 far 0 96 0 - 4.6-5.8 HB3 GLU 101 - HB VAL 102 far 0 73 0 - 5.0-6.2 HG3 PRO 100 - HB VAL 102 far 0 94 0 - 5.6-8.2 HB3 PRO 100 - HB VAL 102 far 0 93 0 - 6.9-7.8 HG13 ILE 90 - HB VAL 102 far 0 85 0 - 7.1-17.2 HB2 LYS 31 - HG3 GLN 27 far 0 100 0 - 7.8-13.1 HB VAL 69 - HB VAL 102 far 0 99 0 - 8.7-9.2 HB ILE 90 - HB VAL 102 far 0 98 0 - 9.2-17.6 HB VAL 6 - HG3 GLN 27 far 0 96 0 - 9.3-12.9 HB2 GLU 94 - HB VAL 102 far 0 99 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 738 from cnoeabs.peaks (2.07, 2.18, 33.17 ppm; 2.64 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 27 + HG3 GLN 27 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 35 - HG3 GLN 27 far 0 99 0 - 5.3-8.9 QE MET 92 - HB VAL 102 far 0 64 0 - 7.7-13.9 HG3 GLU 110 - HG3 GLN 27 far 0 91 0 - 9.6-33.5 Violated in 0 structures by 0.00 A. Peak 739 from cnoeabs.peaks (2.18, 2.18, 33.17 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 27 + HG3 GLN 27 OK 100 100 - 100 HB VAL 102 + HB VAL 102 OK 99 99 - 100 Peak 740 from cnoeabs.peaks (7.17, 2.18, 33.17 ppm; 3.62 A): 2 out of 4 assignments used, quality = 1.00: * HE21 GLN 27 + HG3 GLN 27 OK 100 100 100 100 2.1-3.6 3.5=100 QD PHE 104 + HB VAL 102 OK 88 99 100 88 3.2-4.4 10828/2.1=34...(11) HD1 TRP 16 - HB VAL 102 far 0 90 0 - 8.1-13.1 HD1 TRP 60 - HG3 GLN 27 far 0 91 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 741 from cnoeabs.peaks (6.69, 2.18, 33.17 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 27 + HG3 GLN 27 OK 100 100 100 100 3.4-4.1 3.5=100 Violated in 1 structures by 0.00 A. Peak 742 from cnoeabs.peaks (8.52, 2.18, 33.17 ppm; 4.09 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 28 + HG3 GLN 27 OK 100 100 100 100 3.1-4.4 6355=100, 6354/1.8=87...(13) H SER 9 + HG3 GLN 27 OK 20 98 25 82 4.1-6.8 6062/8693=52, 733/1.8=29...(7) H VAL 14 - HB VAL 102 far 8 84 10 - 5.3-6.3 Violated in 2 structures by 0.01 A. Peak 743 from cnoeabs.peaks (8.52, 4.25, 61.29 ppm; 3.63 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 28 + HA ILE 28 OK 100 100 100 100 2.8-2.9 3.0=100 H SER 9 + HA ILE 28 OK 94 98 100 96 4.1-4.4 751/3.0=31, 6366/750=26...(17) H VAL 14 - HA VAL 102 far 0 63 0 - 5.5-6.5 Violated in 0 structures by 0.00 A. Peak 744 from cnoeabs.peaks (4.25, 4.25, 61.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ILE 28 + HA ILE 28 OK 100 100 - 100 HA VAL 102 + HA VAL 102 OK 78 78 - 100 Peak 745 from cnoeabs.peaks (1.62, 4.25, 61.29 ppm; 3.68 A): 2 out of 6 assignments used, quality = 1.00: * HB ILE 28 + HA ILE 28 OK 100 100 100 100 3.0-3.0 3.0=100 HB ILE 11 + HA VAL 102 OK 29 78 45 84 4.9-5.6 2.1/8061=64, 160/8067=29...(10) HB ILE 11 - HA ILE 28 far 0 99 0 - 6.5-7.8 HB3 LYS 13 - HA VAL 102 far 0 70 0 - 7.0-7.6 HD3 LYS 31 - HA ILE 28 far 0 100 0 - 9.3-11.7 HD2 LYS 31 - HA ILE 28 far 0 100 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 746 from cnoeabs.peaks (0.78, 4.25, 61.29 ppm; 2.82 A): 2 out of 13 assignments used, quality = 1.00: * QG2 ILE 28 + HA ILE 28 OK 99 100 100 99 2.2-2.5 3.2=69, 763/768=34...(36) QD1 ILE 11 + HA ILE 28 OK 79 96 90 92 3.2-4.5 8743/3.0=25...(19) QG1 VAL 29 - HA ILE 28 far 0 77 0 - 5.3-5.4 QD1 ILE 11 - HA VAL 102 far 0 74 0 - 5.9-6.8 QG2 ILE 23 - HA VAL 102 far 0 68 0 - 6.3-7.2 QD2 LEU 36 - HA ILE 28 far 0 99 0 - 6.4-7.3 QG2 VAL 69 - HA VAL 102 far 0 81 0 - 7.1-7.8 QD1 ILE 23 - HA VAL 102 far 0 59 0 - 7.3-8.1 QD2 LEU 109 - HA ILE 28 far 0 81 0 - 8.6-22.8 QG2 ILE 90 - HA VAL 102 far 0 81 0 - 8.7-17.8 QD2 LEU 36 - HA VAL 102 far 0 80 0 - 9.3-10.6 QG2 VAL 69 - HA ILE 28 far 0 100 0 - 9.7-10.8 QG2 ILE 28 - HA VAL 102 far 0 81 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 747 from cnoeabs.peaks (1.27, 4.25, 61.29 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.99: * HG12 ILE 28 + HA ILE 28 OK 99 100 100 99 2.7-3.7 3.9=99 HB2 LYS 13 - HA VAL 102 far 0 43 0 - 7.1-7.9 HG12 ILE 28 - HA VAL 102 far 0 81 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 748 from cnoeabs.peaks (0.95, 4.25, 61.29 ppm; 3.56 A): 1 out of 6 assignments used, quality = 1.00: * HG13 ILE 28 + HA ILE 28 OK 100 100 100 100 2.3-3.8 776=96, 1.8/768=71...(30) QG1 VAL 76 - HA VAL 102 far 0 76 0 - 5.4-6.1 QG1 VAL 14 - HA VAL 102 far 0 80 0 - 6.2-7.0 QG1 VAL 25 - HA VAL 102 far 0 68 0 - 6.5-9.0 QG1 VAL 25 - HA ILE 28 far 0 91 0 - 7.0-8.1 HG13 ILE 28 - HA VAL 102 far 0 81 0 - 9.2-11.4 Violated in 8 structures by 0.07 A. Peak 749 from cnoeabs.peaks (0.68, 4.25, 61.29 ppm; 3.43 A): 1 out of 4 assignments used, quality = 1.00: * QD1 ILE 28 + HA ILE 28 OK 100 100 100 100 1.8-3.4 784=97, 2.1/748=63...(29) QD1 ILE 28 - HA VAL 102 far 0 81 0 - 7.2-8.3 QG2 VAL 21 - HA VAL 102 far 0 76 0 - 9.0-9.7 QD1 ILE 90 - HA VAL 102 far 0 67 0 - 9.4-17.1 Violated in 0 structures by 0.00 A. Peak 750 from cnoeabs.peaks (8.20, 4.25, 61.29 ppm; 2.80 A): 1 out of 4 assignments used, quality = 0.99: * H VAL 29 + HA ILE 28 OK 99 100 100 99 2.2-2.3 6367=53, 11214/8221=37...(17) H PHE 10 - HA ILE 28 far 0 91 0 - 5.8-6.3 H LEU 70 - HA VAL 102 far 0 68 0 - 8.9-9.4 H PHE 10 - HA VAL 102 far 0 68 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 751 from cnoeabs.peaks (8.52, 1.62, 37.39 ppm; 3.09 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 28 + HB ILE 28 OK 100 100 100 100 2.4-2.6 6359=100, 6361/3.0=45...(24) H SER 9 + HB ILE 28 OK 95 98 100 97 1.7-2.1 2.9/8704=41...(17) Violated in 0 structures by 0.00 A. Peak 752 from cnoeabs.peaks (4.25, 1.62, 37.39 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: * HA ILE 28 + HB ILE 28 OK 100 100 100 100 3.0-3.0 3.0=100 HA VAL 29 + HB ILE 28 OK 94 95 100 99 4.5-4.7 3.0/6368=58, 760/2.1=40...(18) Violated in 0 structures by 0.00 A. Peak 753 from cnoeabs.peaks (1.62, 1.62, 37.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 28 + HB ILE 28 OK 100 100 - 100 Peak 754 from cnoeabs.peaks (0.78, 1.62, 37.39 ppm; 2.70 A): 1 out of 5 assignments used, quality = 1.00: * QG2 ILE 28 + HB ILE 28 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 11 - HB ILE 28 far 0 96 0 - 4.5-5.3 QG1 VAL 29 - HB ILE 28 far 0 77 0 - 5.8-6.2 QD2 LEU 36 - HB ILE 28 far 0 99 0 - 6.6-7.4 QG2 VAL 69 - HB ILE 28 far 0 100 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 755 from cnoeabs.peaks (1.27, 1.62, 37.39 ppm; 3.27 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 28 + HB ILE 28 OK 100 100 100 100 2.2-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 756 from cnoeabs.peaks (0.95, 1.62, 37.39 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 28 + HB ILE 28 OK 100 100 100 100 2.3-3.0 3.0=100 QG1 VAL 25 - HB ILE 28 far 0 91 0 - 7.0-8.5 Violated in 0 structures by 0.00 A. Peak 757 from cnoeabs.peaks (0.68, 1.62, 37.39 ppm; 3.10 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 28 + HB ILE 28 OK 100 100 100 100 2.6-3.2 3.2=88, 749/3.0=43...(31) Violated in 8 structures by 0.05 A. Peak 758 from cnoeabs.peaks (8.20, 1.62, 37.39 ppm; 4.19 A): 2 out of 2 assignments used, quality = 1.00: * H VAL 29 + HB ILE 28 OK 100 100 100 100 3.7-4.0 6368=100, 750/3.0=85...(14) H PHE 10 + HB ILE 28 OK 91 91 100 100 3.5-4.4 6069/8704=68, 8710=67...(19) Violated in 0 structures by 0.00 A. Peak 759 from cnoeabs.peaks (8.52, 0.78, 17.00 ppm; 3.44 A): 2 out of 5 assignments used, quality = 1.00: * H ILE 28 + QG2 ILE 28 OK 100 100 100 100 3.7-3.8 6359/2.1=77, 4.0=62...(23) H SER 9 + QG2 ILE 28 OK 96 98 100 98 2.6-3.1 751/2.1=36, 767/763=27...(18) H VAL 14 - QG2 ILE 23 poor 15 72 30 70 4.6-5.4 3.0/10770=37...(6) H VAL 14 - QG2 ILE 90 far 0 84 0 - 6.9-14.7 H ASP 46 - QG2 ILE 23 far 0 90 0 - 8.1-10.1 Violated in 0 structures by 0.00 A. Peak 760 from cnoeabs.peaks (4.25, 0.78, 17.00 ppm; 2.91 A): 2 out of 12 assignments used, quality = 1.00: * HA ILE 28 + QG2 ILE 28 OK 100 100 100 100 2.2-2.5 3.2=76, 768/763=36...(36) HA VAL 29 + QG2 ILE 28 OK 84 95 100 88 3.2-3.6 3.0/766=31, 752/2.1=20...(19) HA ASN 87 - QG2 ILE 90 far 0 79 0 - 4.9-10.2 HA ALA 24 - QG2 ILE 23 far 0 91 0 - 5.3-5.4 HA ALA 47 - QG2 ILE 23 far 0 74 0 - 5.6-6.3 HA VAL 102 - QG2 ILE 23 far 0 88 0 - 6.3-7.2 HB THR 74 - QG2 ILE 23 far 0 72 0 - 7.6-8.1 HA SER 38 - QG2 ILE 23 far 0 87 0 - 8.3-10.0 HA VAL 102 - QG2 ILE 90 far 0 98 0 - 8.7-17.8 HA3 GLY 106 - QG2 ILE 90 far 0 93 0 - 8.8-15.6 HA VAL 102 - QG2 ILE 28 far 0 99 0 - 9.7-11.7 HA LEU 109 - QG2 ILE 28 far 0 99 0 - 9.9-24.0 Violated in 0 structures by 0.00 A. Peak 761 from cnoeabs.peaks (1.62, 0.78, 17.00 ppm; 2.64 A): 1 out of 11 assignments used, quality = 1.00: * HB ILE 28 + QG2 ILE 28 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LYS 13 - QG2 ILE 23 far 0 79 0 - 5.7-6.6 HD2 LYS 31 - QG2 ILE 28 far 0 100 0 - 6.0-9.8 HB ILE 11 - QG2 ILE 28 far 0 99 0 - 6.5-7.9 HD3 LYS 31 - QG2 ILE 28 far 0 100 0 - 6.7-10.0 HB2 GLN 50 - QG2 ILE 23 far 0 90 0 - 8.2-9.4 HB2 ARG 44 - QG2 ILE 23 far 0 91 0 - 8.2-11.5 HB2 LEU 70 - QG2 ILE 23 far 0 85 0 - 8.2-8.7 HB ILE 11 - QG2 ILE 23 far 0 87 0 - 8.4-9.2 HB3 LYS 13 - QG2 ILE 90 far 0 91 0 - 9.1-16.4 HB3 PRO 43 - QG2 ILE 23 far 0 78 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 762 from cnoeabs.peaks (0.78, 0.78, 17.00 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG2 ILE 28 + QG2 ILE 28 OK 100 100 - 100 QG2 ILE 90 + QG2 ILE 90 OK 100 100 - 100 QG2 ILE 23 + QG2 ILE 23 OK 78 78 - 100 Peak 763 from cnoeabs.peaks (1.27, 0.78, 17.00 ppm; 2.87 A): 1 out of 6 assignments used, quality = 1.00: * HG12 ILE 28 + QG2 ILE 28 OK 100 100 100 100 2.5-3.2 3.2=73, 1.8/778=34...(33) HB2 LEU 83 - QG2 ILE 90 far 0 72 0 - 4.4-9.8 HB2 LYS 13 - QG2 ILE 23 far 0 50 0 - 5.1-6.3 HD2 LYS 52 - QG2 ILE 23 far 0 71 0 - 8.9-10.6 HB2 LEU 83 - QG2 ILE 23 far 0 61 0 - 9.4-11.5 HB2 LYS 13 - QG2 ILE 90 far 0 60 0 - 9.8-17.4 Violated in 17 structures by 0.16 A. Peak 764 from cnoeabs.peaks (0.95, 0.78, 17.00 ppm; 2.67 A): 3 out of 11 assignments used, quality = 1.00: * HG13 ILE 28 + QG2 ILE 28 OK 99 100 100 99 2.0-3.0 3.2=59, 1.8/763=58...(30) QG1 VAL 14 + QG2 ILE 23 OK 72 90 100 81 2.4-3.6 2.1/8140=20, 8814/3.2=20...(17) QG1 VAL 76 + QG2 ILE 23 OK 68 86 100 79 2.6-3.3 10929=43, 8500/11149=30...(12) QG1 VAL 14 - QG2 ILE 90 far 5 99 5 - 3.9-10.5 QG1 VAL 76 - QG2 ILE 90 far 0 97 0 - 4.3-12.1 HB2 LEU 15 - QG2 ILE 23 far 0 90 0 - 5.3-6.1 QG2 THR 74 - QG2 ILE 23 far 0 89 0 - 6.8-7.4 QG1 VAL 25 - QG2 ILE 23 far 0 78 0 - 7.0-7.8 QG1 VAL 25 - QG2 ILE 28 far 0 91 0 - 7.2-8.3 HB2 LEU 15 - QG2 ILE 90 far 0 100 0 - 8.5-14.3 HG3 LYS 52 - QG2 ILE 23 far 0 85 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 765 from cnoeabs.peaks (0.68, 0.78, 17.00 ppm; 2.40 A): 3 out of 5 assignments used, quality = 1.00: * QD1 ILE 28 + QG2 ILE 28 OK 98 100 100 98 1.7-3.2 786=42, 2.1/763=42...(32) QD1 ILE 90 + QG2 ILE 90 OK 61 88 100 70 1.8-3.3 3.2=42, 2.1/3554=16...(16) QG2 VAL 21 + QG2 ILE 23 OK 59 85 100 70 2.8-3.5 11149=51, 8500/10929=14...(8) QG2 VAL 21 - QG2 ILE 90 far 0 96 0 - 5.2-10.7 QD1 ILE 90 - QG2 ILE 23 far 0 76 0 - 8.0-13.9 Violated in 0 structures by 0.00 A. Peak 766 from cnoeabs.peaks (8.20, 0.78, 17.00 ppm; 3.07 A): 2 out of 6 assignments used, quality = 1.00: * H VAL 29 + QG2 ILE 28 OK 100 100 100 100 1.9-2.2 6369=57, 750/3.2=49...(20) H PHE 10 + QG2 ILE 28 OK 39 91 45 95 4.5-5.5 8707/3.2=30, 8043/3.2=29...(21) HE3 TRP 42 - QG2 ILE 23 far 0 62 0 - 6.0-7.8 H PHE 79 - QG2 ILE 23 far 0 56 0 - 6.8-7.5 H PHE 79 - QG2 ILE 90 far 0 66 0 - 7.4-15.9 H LEU 70 - QG2 ILE 23 far 0 78 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 767 from cnoeabs.peaks (8.52, 1.27, 27.47 ppm; 3.42 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 28 + HG12 ILE 28 OK 100 100 100 100 2.1-3.8 6361=100, 6362/1.8=71...(26) H SER 9 + HG12 ILE 28 OK 96 98 100 98 3.8-4.4 775/1.8=32, 783/2.1=32...(17) Violated in 0 structures by 0.00 A. Peak 768 from cnoeabs.peaks (4.25, 1.27, 27.47 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 28 + HG12 ILE 28 OK 100 100 100 100 2.7-3.7 747=81, 748/1.8=75...(33) HA VAL 29 - HG12 ILE 28 far 0 95 0 - 6.4-6.7 HA VAL 102 - HG12 ILE 28 far 0 99 0 - 9.0-11.1 Violated in 10 structures by 0.03 A. Peak 769 from cnoeabs.peaks (1.62, 1.27, 27.47 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 28 + HG12 ILE 28 OK 100 100 100 100 2.2-2.7 3.0=100 HB ILE 11 - HG12 ILE 28 far 0 99 0 - 4.8-6.9 Violated in 0 structures by 0.00 A. Peak 770 from cnoeabs.peaks (0.78, 1.27, 27.47 ppm; 2.87 A): 2 out of 5 assignments used, quality = 1.00: * QG2 ILE 28 + HG12 ILE 28 OK 100 100 100 100 2.5-3.2 763=100, 778/1.8=34...(32) QD1 ILE 11 + HG12 ILE 28 OK 95 96 100 99 2.9-3.8 167/8053=38, 2.1/8766=35...(25) QD2 LEU 36 - HG12 ILE 28 far 0 99 0 - 5.7-8.2 QG1 VAL 29 - HG12 ILE 28 far 0 77 0 - 7.2-7.8 QG2 VAL 69 - HG12 ILE 28 far 0 100 0 - 7.6-9.9 Violated in 4 structures by 0.02 A. Peak 771 from cnoeabs.peaks (1.27, 1.27, 27.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 28 + HG12 ILE 28 OK 100 100 - 100 Peak 772 from cnoeabs.peaks (0.95, 1.27, 27.47 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 28 + HG12 ILE 28 OK 100 100 100 100 1.8-1.8 1.8=100 QG1 VAL 25 - HG12 ILE 28 far 0 91 0 - 5.8-7.6 Violated in 0 structures by 0.00 A. Peak 773 from cnoeabs.peaks (0.68, 1.27, 27.47 ppm; 2.88 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 28 + HG12 ILE 28 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 774 from cnoeabs.peaks (8.20, 1.27, 27.47 ppm; 4.18 A): 2 out of 2 assignments used, quality = 1.00: * H VAL 29 + HG12 ILE 28 OK 100 100 100 100 4.7-5.3 6370=100, 6372/2.1=88...(15) H PHE 10 + HG12 ILE 28 OK 91 91 100 100 2.6-4.2 8707/1.8=73, 8043/2.1=67...(20) Violated in 0 structures by 0.00 A. Peak 775 from cnoeabs.peaks (8.52, 0.95, 27.47 ppm; 3.63 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 28 + HG13 ILE 28 OK 100 100 100 100 2.4-4.0 6362=100, 6361/1.8=81...(22) H SER 9 + HG13 ILE 28 OK 97 98 100 98 3.9-5.0 767/1.8=38, 783/2.1=35...(16) Violated in 3 structures by 0.02 A. Peak 776 from cnoeabs.peaks (4.25, 0.95, 27.47 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 28 + HG13 ILE 28 OK 100 100 100 100 2.3-3.8 748=100, 768/1.8=72...(30) HA VAL 29 - HG13 ILE 28 far 0 95 0 - 6.3-6.7 HA VAL 102 - HG13 ILE 28 far 0 99 0 - 9.2-11.4 Violated in 7 structures by 0.05 A. Peak 777 from cnoeabs.peaks (1.62, 0.95, 27.47 ppm; 3.35 A): 2 out of 3 assignments used, quality = 1.00: * HB ILE 28 + HG13 ILE 28 OK 100 100 100 100 2.3-3.0 3.0=100 HB ILE 11 + HG13 ILE 28 OK 44 99 45 99 4.7-6.8 8761/2.1=57, ~8053=39...(22) HD2 LYS 31 - HG13 ILE 28 far 0 100 0 - 9.6-14.3 Violated in 0 structures by 0.00 A. Peak 778 from cnoeabs.peaks (0.78, 0.95, 27.47 ppm; 2.89 A): 2 out of 6 assignments used, quality = 1.00: * QG2 ILE 28 + HG13 ILE 28 OK 100 100 100 100 2.0-3.0 3.2=74, 763/1.8=67...(30) QD1 ILE 11 + HG13 ILE 28 OK 94 96 100 98 2.0-4.0 770/1.8=33, 786/2.1=28...(24) QD2 LEU 36 - HG13 ILE 28 far 0 99 0 - 6.0-8.4 QG1 VAL 29 - HG13 ILE 28 far 0 77 0 - 7.2-7.8 QG2 VAL 69 - HG13 ILE 28 far 0 100 0 - 8.1-10.6 QD2 LEU 109 - HG13 ILE 28 far 0 81 0 - 9.8-24.1 Violated in 0 structures by 0.00 A. Peak 779 from cnoeabs.peaks (1.27, 0.95, 27.47 ppm; 2.56 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 28 + HG13 ILE 28 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 13 - HG13 ILE 28 far 0 61 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 780 from cnoeabs.peaks (0.95, 0.95, 27.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 28 + HG13 ILE 28 OK 100 100 - 100 Peak 781 from cnoeabs.peaks (0.68, 0.95, 27.47 ppm; 3.02 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 28 + HG13 ILE 28 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 782 from cnoeabs.peaks (8.20, 0.95, 27.47 ppm; 4.22 A): 2 out of 2 assignments used, quality = 1.00: * H VAL 29 + HG13 ILE 28 OK 100 100 100 100 4.1-5.2 6371=100, 6372/2.1=89...(14) H PHE 10 + HG13 ILE 28 OK 91 91 100 100 2.6-5.6 8707=85, 8043/2.1=68...(21) Violated in 0 structures by 0.00 A. Peak 783 from cnoeabs.peaks (8.52, 0.68, 12.63 ppm; 3.50 A): 2 out of 5 assignments used, quality = 1.00: * H ILE 28 + QD1 ILE 28 OK 100 100 100 100 1.8-4.0 6363=97, 6361/2.1=71...(25) H SER 9 + QD1 ILE 28 OK 97 98 100 99 3.3-4.8 2.9/8173=53, 767/2.1=34...(18) H VAL 14 - QD1 ILE 90 far 0 48 0 - 8.5-14.6 H VAL 14 - QD1 ILE 28 far 0 85 0 - 9.8-10.6 H ILE 67 - QD1 ILE 28 far 0 91 0 - 9.8-11.9 Violated in 10 structures by 0.09 A. Peak 784 from cnoeabs.peaks (4.25, 0.68, 12.63 ppm; 3.46 A): 1 out of 8 assignments used, quality = 1.00: * HA ILE 28 + QD1 ILE 28 OK 100 100 100 100 1.8-3.4 749=100, 748/2.1=64...(29) HA ASN 87 - QD1 ILE 90 far 2 45 5 - 4.6-10.9 HA VAL 29 - QD1 ILE 28 far 0 95 0 - 5.6-5.9 HA VAL 102 - QD1 ILE 28 far 0 99 0 - 7.2-8.3 HA LEU 109 - QD1 ILE 28 far 0 99 0 - 8.5-21.4 HA3 GLY 106 - QD1 ILE 90 far 0 56 0 - 9.0-15.4 HA VAL 102 - QD1 ILE 90 far 0 61 0 - 9.4-17.1 HA ALA 24 - QD1 ILE 28 far 0 100 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 785 from cnoeabs.peaks (1.62, 0.68, 12.63 ppm; 2.88 A): 2 out of 8 assignments used, quality = 1.00: * HB ILE 28 + QD1 ILE 28 OK 100 100 100 100 2.6-3.2 757=80, 3.0/749=37...(31) HB ILE 11 + QD1 ILE 28 OK 83 99 85 99 3.9-4.5 2.1/8762=57, 8761=48...(20) HD2 LYS 31 - QD1 ILE 28 far 0 100 0 - 8.3-11.6 HB3 LYS 13 - QD1 ILE 28 far 0 92 0 - 8.5-10.0 HB2 LEU 55 - QD1 ILE 28 far 0 96 0 - 8.7-12.4 HD3 LYS 31 - QD1 ILE 28 far 0 100 0 - 8.8-12.1 HB2 ARG 66 - QD1 ILE 28 far 0 75 0 - 9.1-11.6 HD2 LYS 58 - QD1 ILE 28 far 0 100 0 - 9.2-13.7 Violated in 16 structures by 0.10 A. Peak 786 from cnoeabs.peaks (0.78, 0.68, 12.63 ppm; 2.40 A): 3 out of 9 assignments used, quality = 1.00: * QG2 ILE 28 + QD1 ILE 28 OK 98 100 100 98 1.7-3.2 765=45, 763/2.1=42...(31) QD1 ILE 11 + QD1 ILE 28 OK 92 96 100 96 1.8-2.2 2.1/8552=35, 167/8762=31...(22) QG2 ILE 90 + QD1 ILE 90 OK 44 64 100 68 1.8-3.3 3.2=42, 2563/2.1=16...(15) QD2 LEU 36 - QD1 ILE 28 far 0 99 0 - 5.1-7.1 QG1 VAL 29 - QD1 ILE 28 far 0 77 0 - 6.1-6.7 QD2 LEU 109 - QD1 ILE 28 far 0 81 0 - 6.8-18.6 QG2 VAL 69 - QD1 ILE 28 far 0 100 0 - 7.0-8.0 QG2 ILE 23 - QD1 ILE 90 far 0 53 0 - 8.0-13.9 HB3 LEU 55 - QD1 ILE 28 far 0 98 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 787 from cnoeabs.peaks (1.27, 0.68, 12.63 ppm; 2.78 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 28 + QD1 ILE 28 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 83 - QD1 ILE 90 far 2 40 5 - 3.3-10.0 HB2 LYS 13 - QD1 ILE 28 far 0 61 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 788 from cnoeabs.peaks (0.95, 0.68, 12.63 ppm; 2.77 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 28 + QD1 ILE 28 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 25 - QD1 ILE 28 far 0 91 0 - 4.8-7.2 QG1 VAL 76 - QD1 ILE 90 far 0 60 0 - 5.0-11.8 QG1 VAL 14 - QD1 ILE 90 far 0 63 0 - 5.2-10.5 HB2 LEU 15 - QD1 ILE 90 far 0 64 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 789 from cnoeabs.peaks (0.68, 0.68, 12.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 28 + QD1 ILE 28 OK 100 100 - 100 QD1 ILE 90 + QD1 ILE 90 OK 52 52 - 100 Peak 790 from cnoeabs.peaks (8.20, 0.68, 12.63 ppm; 3.74 A): 2 out of 4 assignments used, quality = 1.00: * H VAL 29 + QD1 ILE 28 OK 100 100 100 100 3.5-4.2 6372=100, 6371/2.1=65...(16) H PHE 10 + QD1 ILE 28 OK 91 91 100 100 2.9-4.5 8043=69, 6069/8173=57...(22) H PHE 79 - QD1 ILE 90 far 0 36 0 - 6.7-15.3 H LEU 70 - QD1 ILE 28 far 0 91 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 791 from cnoeabs.peaks (8.20, 4.24, 60.60 ppm; 3.22 A): 1 out of 4 assignments used, quality = 1.00: * H VAL 29 + HA VAL 29 OK 100 100 100 100 2.9-2.9 3.0=100 H PHE 10 - HA VAL 29 far 0 91 0 - 7.8-8.8 H LEU 70 - HA VAL 102 far 0 63 0 - 8.9-9.4 H PHE 10 - HA VAL 102 far 0 63 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 792 from cnoeabs.peaks (4.24, 4.24, 60.60 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA VAL 29 + HA VAL 29 OK 100 100 - 100 HA VAL 102 + HA VAL 102 OK 74 74 - 100 Peak 793 from cnoeabs.peaks (1.81, 4.24, 60.60 ppm; 3.15 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 29 + HA VAL 29 OK 100 100 100 100 3.0-3.0 3.0=100 HB VAL 76 - HA VAL 102 far 0 48 0 - 6.3-6.9 Violated in 0 structures by 0.00 A. Peak 794 from cnoeabs.peaks (0.72, 4.24, 60.60 ppm; 2.55 A): 2 out of 4 assignments used, quality = 0.99: * QG2 VAL 29 + HA VAL 29 OK 95 100 100 95 2.4-2.7 2.1/810=51, 3.2=50...(19) QG1 VAL 29 + HA VAL 29 OK 78 82 100 95 2.0-2.3 810=67, 2.1/804=29...(18) QD1 ILE 23 - HA VAL 102 far 0 52 0 - 7.3-8.1 QG2 VAL 21 - HA VAL 102 far 0 52 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 795 from cnoeabs.peaks (0.75, 4.24, 60.60 ppm; 2.60 A): 3 out of 11 assignments used, quality = 1.00: * QG1 VAL 29 + HA VAL 29 OK 98 100 100 98 2.0-2.3 810=87, 809/3.0=30...(18) QG2 VAL 29 + HA VAL 29 OK 78 82 100 95 2.4-2.7 3.2=54, 2.1/810=53...(18) QG2 ILE 28 + HA VAL 29 OK 60 77 100 78 3.2-3.6 760=24, 766/3.0=19...(18) QD1 ILE 11 - HA VAL 102 far 0 70 0 - 5.9-6.8 QD1 ILE 11 - HA VAL 29 far 0 97 0 - 7.0-8.2 QG2 VAL 69 - HA VAL 102 far 0 55 0 - 7.1-7.8 QD1 ILE 23 - HA VAL 102 far 0 75 0 - 7.3-8.1 QD2 LEU 36 - HA VAL 29 far 0 61 0 - 8.3-8.7 QG2 ILE 90 - HA VAL 102 far 0 52 0 - 8.7-17.8 QD2 LEU 36 - HA VAL 102 far 0 39 0 - 9.3-10.6 QG2 ILE 28 - HA VAL 102 far 0 51 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 796 from cnoeabs.peaks (8.94, 4.24, 60.60 ppm; 4.18 A): 1 out of 5 assignments used, quality = 1.00: * H GLY 30 + HA VAL 29 OK 100 100 100 100 2.1-2.4 3.5=100 H ALA 24 - HA VAL 102 far 0 67 0 - 6.7-7.7 H ILE 11 - HA VAL 102 far 0 49 0 - 7.2-7.8 H ASN 71 - HA VAL 102 far 0 75 0 - 8.9-9.4 H ILE 11 - HA VAL 29 far 0 75 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 797 from cnoeabs.peaks (8.20, 1.81, 33.28 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 29 + HB VAL 29 OK 100 100 100 100 2.9-3.2 6374=100, 803/2.1=65...(11) H PHE 10 - HB VAL 29 far 0 91 0 - 9.7-10.5 Violated in 1 structures by 0.00 A. Peak 798 from cnoeabs.peaks (4.24, 1.81, 33.28 ppm; 3.06 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 29 + HB VAL 29 OK 100 100 100 100 3.0-3.0 3.0=100 HA ILE 28 - HB VAL 29 far 5 95 5 - 4.6-4.9 Violated in 0 structures by 0.00 A. Peak 799 from cnoeabs.peaks (1.81, 1.81, 33.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 29 + HB VAL 29 OK 100 100 - 100 Peak 800 from cnoeabs.peaks (0.72, 1.81, 33.28 ppm; 2.40 A): 2 out of 3 assignments used, quality = 1.00: * QG2 VAL 29 + HB VAL 29 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 29 + HB VAL 29 OK 82 82 100 100 2.1-2.1 2.1=100 QD2 LEU 109 - HB VAL 29 far 0 79 0 - 8.8-24.0 Violated in 0 structures by 0.00 A. Peak 801 from cnoeabs.peaks (0.75, 1.81, 33.28 ppm; 2.40 A): 2 out of 6 assignments used, quality = 1.00: * QG1 VAL 29 + HB VAL 29 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 29 + HB VAL 29 OK 82 82 100 100 2.1-2.1 2.1=100 QG2 ILE 28 - HB VAL 29 far 0 77 0 - 4.4-4.7 QD1 ILE 11 - HB VAL 29 far 0 97 0 - 6.7-8.4 QD2 LEU 36 - HB VAL 29 far 0 61 0 - 8.7-9.5 QD2 LEU 109 - HB VAL 29 far 0 100 0 - 8.8-24.0 Violated in 0 structures by 0.00 A. Peak 803 from cnoeabs.peaks (8.20, 0.72, 20.00 ppm; 3.08 A): 1 out of 2 assignments used, quality = 0.99: * H VAL 29 + QG2 VAL 29 OK 99 100 100 99 2.6-2.9 6374/2.1=63, 6375=55...(20) H PHE 10 - QG2 VAL 29 far 0 91 0 - 7.1-7.5 Violated in 0 structures by 0.00 A. Peak 804 from cnoeabs.peaks (4.24, 0.72, 20.00 ppm; 2.70 A): 2 out of 2 assignments used, quality = 0.99: * HA VAL 29 + QG2 VAL 29 OK 95 100 100 95 2.4-2.7 3.2=60, 3.0/803=37...(19) HA ILE 28 + QG2 VAL 29 OK 75 95 100 79 3.1-3.4 750/803=37...(14) Violated in 0 structures by 0.00 A. Peak 805 from cnoeabs.peaks (1.81, 0.72, 20.00 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 29 + QG2 VAL 29 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 GLU 110 - QG2 VAL 29 far 0 96 0 - 8.2-26.3 Violated in 0 structures by 0.00 A. Peak 806 from cnoeabs.peaks (0.72, 0.72, 20.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 29 + QG2 VAL 29 OK 100 100 - 100 Peak 807 from cnoeabs.peaks (0.75, 0.72, 20.00 ppm; diagonal): 1 out of 1 assignment used, quality = 0.82: QG2 VAL 29 + QG2 VAL 29 OK 82 82 - 100 Reference assignment not found: QG1 VAL 29 - QG2 VAL 29 Peak 809 from cnoeabs.peaks (8.20, 0.75, 20.64 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 29 + QG1 VAL 29 OK 100 100 100 100 4.0-4.0 6374/2.1=74, 3.0/810=65...(15) H PHE 10 - QG1 VAL 29 far 0 91 0 - 8.6-9.4 Violated in 20 structures by 0.60 A. Peak 810 from cnoeabs.peaks (4.24, 0.75, 20.64 ppm; 2.73 A): 1 out of 2 assignments used, quality = 0.96: * HA VAL 29 + QG1 VAL 29 OK 96 100 100 96 2.0-2.3 3.2=62, 794/2.1=34...(18) HA ILE 28 - QG1 VAL 29 far 0 95 0 - 5.3-5.4 Violated in 0 structures by 0.00 A. Peak 811 from cnoeabs.peaks (1.81, 0.75, 20.64 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HB VAL 29 + QG1 VAL 29 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 812 from cnoeabs.peaks (0.72, 0.75, 20.64 ppm; diagonal): 1 out of 1 assignment used, quality = 0.82: QG1 VAL 29 + QG1 VAL 29 OK 82 82 - 100 Reference assignment not found: QG2 VAL 29 - QG1 VAL 29 Peak 813 from cnoeabs.peaks (0.75, 0.75, 20.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 29 + QG1 VAL 29 OK 100 100 - 100 Peak 814 from cnoeabs.peaks (8.94, 0.75, 20.64 ppm; 4.78 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 30 + QG1 VAL 29 OK 100 100 100 100 1.9-2.5 4.2=100 H ILE 11 - QG1 VAL 29 far 0 75 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 815 from cnoeabs.peaks (8.94, 3.61, 46.79 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 30 + HA2 GLY 30 OK 100 100 100 100 2.3-2.7 2.9=100 Violated in 0 structures by 0.00 A. Peak 816 from cnoeabs.peaks (3.61, 3.61, 46.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 30 + HA2 GLY 30 OK 100 100 - 100 Peak 817 from cnoeabs.peaks (3.92, 3.61, 46.79 ppm; 2.59 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 30 + HA2 GLY 30 OK 100 100 100 100 1.8-1.8 1.8=100 HB THR 33 - HA2 GLY 30 far 0 77 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 819 from cnoeabs.peaks (8.94, 3.92, 46.79 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 30 + HA3 GLY 30 OK 100 100 100 100 2.3-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 820 from cnoeabs.peaks (3.61, 3.92, 46.79 ppm; 2.60 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 30 + HA3 GLY 30 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 SER 9 - HA3 GLY 30 far 0 70 0 - 7.0-10.5 HB3 SER 9 - HA3 GLY 30 far 0 65 0 - 8.2-11.4 Violated in 0 structures by 0.00 A. Peak 821 from cnoeabs.peaks (3.92, 3.92, 46.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 30 + HA3 GLY 30 OK 100 100 - 100 Peak 824 from cnoeabs.peaks (4.31, 4.31, 55.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 31 + HA LYS 31 OK 100 100 - 100 Peak 825 from cnoeabs.peaks (1.98, 4.31, 55.72 ppm; 2.67 A): 1 out of 2 assignments used, quality = 0.99: * HB2 LYS 31 + HA LYS 31 OK 99 100 100 99 2.8-3.0 835=80, 1.8/826=60...(13) HB VAL 6 - HA LYS 31 far 0 96 0 - 9.9-15.8 Violated in 20 structures by 0.25 A. Peak 826 from cnoeabs.peaks (1.67, 4.31, 55.72 ppm; 2.81 A): 1 out of 1 assignment used, quality = 0.99: * HB3 LYS 31 + HA LYS 31 OK 99 100 100 99 2.7-2.9 3.0=84, 1.8/825=70...(12) Violated in 4 structures by 0.00 A. Peak 827 from cnoeabs.peaks (1.42, 4.31, 55.72 ppm; 3.16 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 31 + HA LYS 31 OK 100 100 100 100 3.4-3.6 857=100, 1.8/868=70...(18) Violated in 20 structures by 0.25 A. Peak 828 from cnoeabs.peaks (1.37, 4.31, 55.72 ppm; 2.77 A): 1 out of 1 assignment used, quality = 0.99: * HG3 LYS 31 + HA LYS 31 OK 99 100 100 99 2.0-2.7 868=69, 1.8/857=56...(17) Violated in 0 structures by 0.00 A. Peak 829 from cnoeabs.peaks (1.62, 4.31, 55.72 ppm; 2.88 A): 2 out of 3 assignments used, quality = 0.94: * HD2 LYS 31 + HA LYS 31 OK 79 100 80 99 2.6-4.5 3.0/828=47, 3.0/857=43...(23) HD3 LYS 31 + HA LYS 31 OK 74 100 75 99 2.2-4.5 3.0/828=47, 3.0/857=43...(23) HB ILE 28 - HA LYS 31 far 0 100 0 - 5.7-10.5 Violated in 19 structures by 0.37 A. Peak 830 from cnoeabs.peaks (1.62, 4.31, 55.72 ppm; 2.88 A): 2 out of 3 assignments used, quality = 0.94: HD2 LYS 31 + HA LYS 31 OK 79 100 80 99 2.6-4.5 3.0/828=47, 3.0/857=43...(23) * HD3 LYS 31 + HA LYS 31 OK 74 100 75 99 2.2-4.5 3.0/828=47, 3.0/857=43...(23) HB ILE 28 - HA LYS 31 far 0 100 0 - 5.7-10.5 Violated in 19 structures by 0.37 A. Peak 831 from cnoeabs.peaks (2.94, 4.31, 55.72 ppm; 4.09 A): 2 out of 3 assignments used, quality = 1.00: HE3 LYS 31 + HA LYS 31 OK 100 100 100 100 3.1-5.2 3.9/828=66, 3.9/857=62...(22) * HE2 LYS 31 + HA LYS 31 OK 100 100 100 100 3.1-5.2 3.9/828=66, 3.9/857=62...(22) HB3 HIS 111 - HA LYS 31 far 0 100 0 - 8.0-34.3 Violated in 10 structures by 0.24 A. Peak 832 from cnoeabs.peaks (2.94, 4.31, 55.72 ppm; 4.09 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 31 + HA LYS 31 OK 100 100 100 100 3.1-5.2 3.9/828=66, 3.9/857=62...(22) HE2 LYS 31 + HA LYS 31 OK 100 100 100 100 3.1-5.2 3.9/828=66, 3.9/857=62...(22) HB3 HIS 111 - HA LYS 31 far 0 100 0 - 8.0-34.3 Violated in 10 structures by 0.24 A. Peak 833 from cnoeabs.peaks (8.00, 4.31, 55.72 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 32 + HA LYS 31 OK 100 100 100 100 2.6-3.5 6403=100, 6405/826=51...(9) Violated in 0 structures by 0.00 A. Peak 835 from cnoeabs.peaks (4.31, 1.98, 31.91 ppm; 2.88 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 31 + HB2 LYS 31 OK 100 100 100 100 2.8-3.0 825=100, 826/1.8=68...(13) Violated in 18 structures by 0.04 A. Peak 836 from cnoeabs.peaks (1.98, 1.98, 31.91 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 LYS 31 + HB2 LYS 31 OK 100 100 - 100 HB3 GLN 27 + HB3 GLN 27 OK 90 90 - 100 HB2 GLN 27 + HB2 GLN 27 OK 89 89 - 100 HB3 PRO 100 + HB3 PRO 100 OK 85 85 - 100 Peak 837 from cnoeabs.peaks (1.67, 1.98, 31.91 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 31 + HB2 LYS 31 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 25 - HB2 GLN 27 far 0 54 0 - 6.1-8.4 HB VAL 25 - HB3 GLN 27 far 0 55 0 - 6.4-8.9 Violated in 0 structures by 0.00 A. Peak 838 from cnoeabs.peaks (1.42, 1.98, 31.91 ppm; 3.01 A): 3 out of 7 assignments used, quality = 1.00: * HG2 LYS 31 + HB2 LYS 31 OK 100 100 100 100 2.2-2.4 3.0=100 HB2 LEU 36 + HB3 GLN 27 OK 44 55 90 90 1.8-5.5 3.1/8253=21...(25) HB2 LEU 36 + HB2 GLN 27 OK 42 54 85 90 2.1-5.5 3.1/8253=21...(25) HG13 ILE 11 - HB3 GLN 27 far 0 90 0 - 5.5-6.6 HG13 ILE 11 - HB2 GLN 27 far 0 89 0 - 5.6-6.6 QB ALA 57 - HB2 GLN 27 far 0 80 0 - 9.2-10.3 QB ALA 57 - HB3 GLN 27 far 0 80 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 839 from cnoeabs.peaks (1.37, 1.98, 31.91 ppm; 2.88 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 31 + HB2 LYS 31 OK 100 100 100 100 2.4-2.8 3.0=91, 828/825=52...(29) HD3 LYS 58 - HB2 GLN 27 far 0 87 0 - 5.4-7.9 HD3 LYS 58 - HB3 GLN 27 far 0 87 0 - 5.9-8.8 Violated in 0 structures by 0.00 A. Peak 840 from cnoeabs.peaks (1.62, 1.98, 31.91 ppm; 2.59 A): 2 out of 13 assignments used, quality = 1.00: * HD2 LYS 31 + HB2 LYS 31 OK 99 100 100 99 3.2-4.1 3.6=39, 3.0/839=36...(44) HD3 LYS 31 + HB2 LYS 31 OK 99 100 100 99 3.2-4.1 3.6=39, 3.0/839=36...(44) HB ILE 28 - HB2 GLN 27 far 0 89 0 - 5.3-6.8 HB ILE 28 - HB3 GLN 27 far 0 89 0 - 5.3-6.9 HD2 LYS 58 - HB2 GLN 27 far 0 89 0 - 5.7-8.1 HD2 LYS 58 - HB3 GLN 27 far 0 89 0 - 5.7-8.8 HB2 LEU 55 - HB2 GLN 27 far 0 77 0 - 6.5-10.0 HB2 LEU 55 - HB3 GLN 27 far 0 78 0 - 6.9-10.7 HB ILE 11 - HB3 GLN 27 far 0 88 0 - 7.7-8.6 HB ILE 11 - HB2 GLN 27 far 0 88 0 - 7.9-8.8 HB2 ARG 66 - HB2 GLN 27 far 0 54 0 - 8.1-9.9 HB ILE 28 - HB2 LYS 31 far 0 100 0 - 8.4-10.5 HB2 ARG 66 - HB3 GLN 27 far 0 55 0 - 8.7-11.4 Violated in 20 structures by 0.51 A. Peak 841 from cnoeabs.peaks (1.62, 1.98, 31.91 ppm; 2.59 A): 2 out of 13 assignments used, quality = 1.00: HD2 LYS 31 + HB2 LYS 31 OK 99 100 100 99 3.2-4.1 3.6=39, 3.0/839=36...(44) * HD3 LYS 31 + HB2 LYS 31 OK 99 100 100 99 3.2-4.1 3.6=39, 3.0/839=36...(44) HB ILE 28 - HB2 GLN 27 far 0 89 0 - 5.3-6.8 HB ILE 28 - HB3 GLN 27 far 0 89 0 - 5.3-6.9 HD2 LYS 58 - HB2 GLN 27 far 0 89 0 - 5.7-8.1 HD2 LYS 58 - HB3 GLN 27 far 0 89 0 - 5.7-8.8 HB2 LEU 55 - HB2 GLN 27 far 0 77 0 - 6.5-10.0 HB2 LEU 55 - HB3 GLN 27 far 0 78 0 - 6.9-10.7 HB ILE 11 - HB3 GLN 27 far 0 88 0 - 7.7-8.6 HB ILE 11 - HB2 GLN 27 far 0 88 0 - 7.9-8.8 HB2 ARG 66 - HB2 GLN 27 far 0 54 0 - 8.1-9.9 HB ILE 28 - HB2 LYS 31 far 0 100 0 - 8.4-10.5 HB2 ARG 66 - HB3 GLN 27 far 0 55 0 - 8.7-11.4 Violated in 20 structures by 0.51 A. Peak 842 from cnoeabs.peaks (2.94, 1.98, 31.91 ppm; 5.07 A): 2 out of 8 assignments used, quality = 1.00: HE3 LYS 31 + HB2 LYS 31 OK 100 100 100 100 3.8-5.1 5.2=93, 3.9/839=87...(40) * HE2 LYS 31 + HB2 LYS 31 OK 100 100 100 100 3.8-5.1 5.2=93, 3.9/839=87...(40) HB2 TRP 60 - HB2 GLN 27 far 0 72 0 - 9.0-10.8 HD3 ARG 66 - HB2 GLN 27 far 0 52 0 - 9.0-11.6 HB2 PHE 104 - HB3 PRO 100 far 0 90 0 - 9.1-13.3 HB2 TRP 60 - HB3 GLN 27 far 0 72 0 - 9.5-11.7 HB2 ASN 71 - HB3 PRO 100 far 0 92 0 - 9.6-14.8 HD3 ARG 66 - HB3 GLN 27 far 0 53 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 843 from cnoeabs.peaks (2.94, 1.98, 31.91 ppm; 5.07 A): 2 out of 8 assignments used, quality = 1.00: * HE3 LYS 31 + HB2 LYS 31 OK 100 100 100 100 3.8-5.1 5.2=93, 3.9/839=87...(40) HE2 LYS 31 + HB2 LYS 31 OK 100 100 100 100 3.8-5.1 5.2=93, 3.9/839=87...(40) HB2 TRP 60 - HB2 GLN 27 far 0 72 0 - 9.0-10.8 HD3 ARG 66 - HB2 GLN 27 far 0 52 0 - 9.0-11.6 HB2 PHE 104 - HB3 PRO 100 far 0 90 0 - 9.1-13.3 HB2 TRP 60 - HB3 GLN 27 far 0 72 0 - 9.5-11.7 HB2 ASN 71 - HB3 PRO 100 far 0 92 0 - 9.6-14.8 HD3 ARG 66 - HB3 GLN 27 far 0 53 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 844 from cnoeabs.peaks (8.00, 1.98, 31.91 ppm; 4.81 A): 1 out of 6 assignments used, quality = 1.00: * H GLY 32 + HB2 LYS 31 OK 100 100 100 100 2.9-4.5 4.6=100 H GLN 96 - HB3 PRO 100 far 0 58 0 - 8.4-11.6 HD22 ASN 68 - HB2 GLN 27 far 0 87 0 - 8.9-13.5 HD22 ASN 68 - HB3 GLN 27 far 0 87 0 - 9.0-14.8 H GLY 32 - HB3 GLN 27 far 0 90 0 - 9.2-11.0 H GLY 32 - HB2 GLN 27 far 0 89 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 846 from cnoeabs.peaks (4.31, 1.67, 31.91 ppm; 3.01 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 31 + HB3 LYS 31 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 847 from cnoeabs.peaks (1.98, 1.67, 31.91 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 31 + HB3 LYS 31 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 6 - HB3 LYS 31 far 0 96 0 - 9.6-16.0 Violated in 0 structures by 0.00 A. Peak 848 from cnoeabs.peaks (1.67, 1.67, 31.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 31 + HB3 LYS 31 OK 100 100 - 100 HB3 PRO 43 + HB3 PRO 43 OK 49 49 - 100 Peak 849 from cnoeabs.peaks (1.42, 1.67, 31.91 ppm; 3.00 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 31 + HB3 LYS 31 OK 100 100 100 100 2.4-2.8 3.0=100 QB ALA 47 - HB3 PRO 43 far 0 74 0 - 6.5-7.7 HB ILE 77 - HB3 PRO 43 far 0 39 0 - 9.5-11.6 QB ALA 3 - HB3 LYS 31 far 0 61 0 - 9.7-20.5 Violated in 0 structures by 0.00 A. Peak 850 from cnoeabs.peaks (1.37, 1.67, 31.91 ppm; 2.99 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 31 + HB3 LYS 31 OK 100 100 100 100 2.8-3.0 3.0=100 HD3 LYS 84 - HB3 PRO 43 far 0 75 0 - 9.0-14.8 QB ALA 3 - HB3 LYS 31 far 0 96 0 - 9.7-20.5 Violated in 1 structures by 0.00 A. Peak 851 from cnoeabs.peaks (1.62, 1.67, 31.91 ppm; 2.53 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 31 + HB3 LYS 31 OK 99 100 100 99 1.9-3.6 881=50, 1.8/881=33...(47) HD3 LYS 31 + HB3 LYS 31 OK 99 100 100 99 1.9-3.2 892=50, 1.8/892=33...(47) HB2 ARG 44 - HB3 PRO 43 far 0 75 0 - 6.0-7.2 HB ILE 28 - HB3 LYS 31 far 0 100 0 - 8.2-10.6 Violated in 0 structures by 0.00 A. Peak 852 from cnoeabs.peaks (1.62, 1.67, 31.91 ppm; 2.53 A): 2 out of 4 assignments used, quality = 1.00: HD2 LYS 31 + HB3 LYS 31 OK 99 100 100 99 1.9-3.6 881=50, 1.8/881=33...(47) * HD3 LYS 31 + HB3 LYS 31 OK 99 100 100 99 1.9-3.2 892=50, 1.8/892=33...(47) HB2 ARG 44 - HB3 PRO 43 far 0 75 0 - 6.0-7.2 HB ILE 28 - HB3 LYS 31 far 0 100 0 - 8.2-10.6 Violated in 0 structures by 0.00 A. Peak 853 from cnoeabs.peaks (2.94, 1.67, 31.91 ppm; 5.22 A): 2 out of 5 assignments used, quality = 1.00: * HE2 LYS 31 + HB3 LYS 31 OK 100 100 100 100 3.3-4.2 5.2=100 HE3 LYS 31 + HB3 LYS 31 OK 100 100 100 100 3.4-4.2 5.2=100 HD3 ARG 44 - HB3 PRO 43 poor 16 53 30 - 5.1-10.0 HD2 ARG 44 - HB3 PRO 43 poor 14 55 25 - 5.2-8.9 HB3 HIS 111 - HB3 LYS 31 far 0 100 0 - 8.6-34.9 Violated in 0 structures by 0.00 A. Peak 854 from cnoeabs.peaks (2.94, 1.67, 31.91 ppm; 5.22 A): 2 out of 5 assignments used, quality = 1.00: HE2 LYS 31 + HB3 LYS 31 OK 100 100 100 100 3.3-4.2 5.2=100 * HE3 LYS 31 + HB3 LYS 31 OK 100 100 100 100 3.4-4.2 5.2=100 HD3 ARG 44 - HB3 PRO 43 poor 16 53 30 - 5.1-10.0 HD2 ARG 44 - HB3 PRO 43 poor 14 55 25 - 5.2-8.9 HB3 HIS 111 - HB3 LYS 31 far 0 100 0 - 8.6-34.9 Violated in 0 structures by 0.00 A. Peak 855 from cnoeabs.peaks (8.00, 1.67, 31.91 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 32 + HB3 LYS 31 OK 100 100 100 100 3.2-4.3 4.6=100 Violated in 0 structures by 0.00 A. Peak 857 from cnoeabs.peaks (4.31, 1.42, 24.63 ppm; 3.09 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 31 + HG2 LYS 31 OK 100 100 100 100 3.4-3.6 827=93, 828/1.8=77...(18) Violated in 20 structures by 0.33 A. Peak 858 from cnoeabs.peaks (1.98, 1.42, 24.63 ppm; 2.98 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.2-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 859 from cnoeabs.peaks (1.67, 1.42, 24.63 ppm; 2.99 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.4-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 860 from cnoeabs.peaks (1.42, 1.42, 24.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 31 + HG2 LYS 31 OK 100 100 - 100 Peak 861 from cnoeabs.peaks (1.37, 1.42, 24.63 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 31 + HG2 LYS 31 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 862 from cnoeabs.peaks (1.62, 1.42, 24.63 ppm; 2.59 A): 2 out of 3 assignments used, quality = 1.00: * HD2 LYS 31 + HG2 LYS 31 OK 99 100 100 99 2.2-2.9 3.0=67, 1.8/893=29...(41) HD3 LYS 31 + HG2 LYS 31 OK 99 100 100 99 2.2-2.9 3.0=67, 1.8/893=29...(41) HB ILE 28 - HG2 LYS 31 far 0 100 0 - 8.9-12.2 Violated in 0 structures by 0.00 A. Peak 863 from cnoeabs.peaks (1.62, 1.42, 24.63 ppm; 2.59 A): 2 out of 3 assignments used, quality = 1.00: HD2 LYS 31 + HG2 LYS 31 OK 99 100 100 99 2.2-2.9 3.0=67, 1.8/893=29...(41) * HD3 LYS 31 + HG2 LYS 31 OK 99 100 100 99 2.2-2.9 3.0=67, 1.8/893=29...(41) HB ILE 28 - HG2 LYS 31 far 0 100 0 - 8.9-12.2 Violated in 0 structures by 0.00 A. Peak 864 from cnoeabs.peaks (2.94, 1.42, 24.63 ppm; 3.47 A): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.3-4.1 3.9=70, 3.0/863=35...(38) * HE2 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.3-4.1 3.9=70, 3.0/863=35...(38) Violated in 0 structures by 0.00 A. Peak 865 from cnoeabs.peaks (2.94, 1.42, 24.63 ppm; 3.47 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.3-4.1 3.9=70, 3.0/863=35...(38) HE2 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.3-4.1 3.9=70, 3.0/863=35...(38) Violated in 0 structures by 0.00 A. Peak 866 from cnoeabs.peaks (8.00, 1.42, 24.63 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 32 + HG2 LYS 31 OK 100 100 100 100 4.9-5.8 6406=100, 6403/857=100...(6) Violated in 0 structures by 0.00 A. Peak 868 from cnoeabs.peaks (4.31, 1.37, 24.63 ppm; 3.14 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.0-2.7 828=100, 827/1.8=68...(17) Violated in 0 structures by 0.00 A. Peak 869 from cnoeabs.peaks (1.98, 1.37, 24.63 ppm; 3.00 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.4-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 870 from cnoeabs.peaks (1.67, 1.37, 24.63 ppm; 3.00 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.8-3.0 3.0=100 Violated in 1 structures by 0.00 A. Peak 871 from cnoeabs.peaks (1.42, 1.37, 24.63 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 31 + HG3 LYS 31 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 872 from cnoeabs.peaks (1.37, 1.37, 24.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 31 + HG3 LYS 31 OK 100 100 - 100 Peak 873 from cnoeabs.peaks (1.62, 1.37, 24.63 ppm; 2.57 A): 2 out of 3 assignments used, quality = 1.00: * HD2 LYS 31 + HG3 LYS 31 OK 99 100 100 99 2.2-2.9 3.0=66, 882/1.8=28...(41) HD3 LYS 31 + HG3 LYS 31 OK 99 100 100 99 2.2-2.9 3.0=66, 893/1.8=28...(41) HB ILE 28 - HG3 LYS 31 far 0 100 0 - 7.3-12.1 Violated in 0 structures by 0.00 A. Peak 874 from cnoeabs.peaks (1.62, 1.37, 24.63 ppm; 2.57 A): 2 out of 3 assignments used, quality = 1.00: HD2 LYS 31 + HG3 LYS 31 OK 99 100 100 99 2.2-2.9 3.0=66, 882/1.8=28...(41) * HD3 LYS 31 + HG3 LYS 31 OK 99 100 100 99 2.2-2.9 3.0=66, 893/1.8=28...(41) HB ILE 28 - HG3 LYS 31 far 0 100 0 - 7.3-12.1 Violated in 0 structures by 0.00 A. Peak 875 from cnoeabs.peaks (2.94, 1.37, 24.63 ppm; 3.44 A): 2 out of 3 assignments used, quality = 1.00: HE3 LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.0-3.7 3.9=68, 3.0/873=35...(37) * HE2 LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.0-3.7 3.9=68, 3.0/873=35...(37) HB3 HIS 111 - HG3 LYS 31 far 0 100 0 - 9.2-35.5 Violated in 0 structures by 0.00 A. Peak 876 from cnoeabs.peaks (2.94, 1.37, 24.63 ppm; 3.44 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.0-3.7 3.9=68, 3.0/873=35...(37) HE2 LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.0-3.7 3.9=68, 3.0/873=35...(37) HB3 HIS 111 - HG3 LYS 31 far 0 100 0 - 9.2-35.5 Violated in 0 structures by 0.00 A. Peak 877 from cnoeabs.peaks (8.00, 1.37, 24.63 ppm; 5.06 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 32 + HG3 LYS 31 OK 100 100 100 100 4.6-5.0 6407=100, 6403/828=97...(6) Violated in 0 structures by 0.00 A. Peak 879 from cnoeabs.peaks (4.31, 1.62, 28.68 ppm; 3.53 A): 2 out of 2 assignments used, quality = 1.00: HA LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.2-4.5 828/3.0=68, 857/3.0=63...(23) * HA LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.6-4.5 828/3.0=68, 857/3.0=63...(23) Violated in 0 structures by 0.00 A. Peak 880 from cnoeabs.peaks (1.98, 1.62, 28.68 ppm; 3.21 A): 3 out of 9 assignments used, quality = 1.00: HB2 LYS 31 + HD3 LYS 31 OK 100 100 100 100 3.2-4.1 3.6=73, 839/3.0=56...(44) * HB2 LYS 31 + HD2 LYS 31 OK 100 100 100 100 3.2-4.1 3.6=73, 839/3.0=56...(44) HB3 GLU 63 + HG13 ILE 67 OK 43 48 95 94 3.7-4.9 ~10469=31, ~9750=21...(24) HB2 GLU 54 - HD2 LYS 58 far 13 85 15 - 4.5-6.7 HB3 LEU 70 - HG13 ILE 67 far 0 58 0 - 5.0-6.1 HB2 GLU 54 - HB2 GLN 50 far 0 89 0 - 5.4-7.4 HB2 GLN 27 - HD2 LYS 58 far 0 97 0 - 5.7-8.1 HB3 GLN 27 - HD2 LYS 58 far 0 98 0 - 5.7-8.8 HB VAL 69 - HG13 ILE 67 far 0 82 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 881 from cnoeabs.peaks (1.67, 1.62, 28.68 ppm; 2.40 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 31 + HD2 LYS 31 OK 98 100 100 98 1.9-3.6 852=43, 852/1.8=28...(42) HB3 LYS 31 + HD3 LYS 31 OK 98 100 100 98 1.9-3.2 852=43, 852/1.8=28...(42) HB VAL 25 - HB2 GLN 50 far 0 67 0 - 6.6-9.2 HB VAL 25 - HD2 LYS 58 far 0 63 0 - 7.7-10.7 Violated in 0 structures by 0.00 A. Peak 882 from cnoeabs.peaks (1.42, 1.62, 28.68 ppm; 2.49 A): 3 out of 14 assignments used, quality = 1.00: * HG2 LYS 31 + HD2 LYS 31 OK 98 100 100 98 2.2-2.9 3.0=60, 1.8/873=29...(38) HG2 LYS 31 + HD3 LYS 31 OK 98 100 100 98 2.2-2.9 3.0=60, 1.8/874=29...(38) QB ALA 57 + HD2 LYS 58 OK 28 90 50 63 2.9-5.4 9543/3.0=27, 3.7/6751=20...(10) HG LEU 70 - HG13 ILE 67 far 0 83 0 - 4.9-7.0 QB ALA 47 - HB2 GLN 50 far 0 100 0 - 5.2-5.7 HB2 LEU 36 - HD2 LYS 58 far 0 63 0 - 6.2-8.5 HB3 LYS 52 - HG13 ILE 67 far 0 61 0 - 6.8-10.6 HB3 LYS 52 - HB2 GLN 50 far 0 81 0 - 7.1-8.8 QB ALA 57 - HB2 GLN 50 far 0 94 0 - 7.8-8.6 QB ALA 3 - HD2 LYS 31 far 0 61 0 - 8.3-21.5 QB ALA 3 - HD3 LYS 31 far 0 61 0 - 8.5-21.7 HG LEU 70 - HB2 GLN 50 far 0 100 0 - 9.2-11.7 HB2 LEU 36 - HB2 GLN 50 far 0 67 0 - 9.2-13.7 HB3 LYS 52 - HD2 LYS 58 far 0 76 0 - 9.7-12.8 Violated in 5 structures by 0.01 A. Peak 883 from cnoeabs.peaks (1.37, 1.62, 28.68 ppm; 2.41 A): 4 out of 9 assignments used, quality = 1.00: * HG3 LYS 31 + HD2 LYS 31 OK 98 100 100 98 2.2-2.9 3.0=54, 874/1.8=28...(38) HG3 LYS 31 + HD3 LYS 31 OK 98 100 100 98 2.2-2.9 3.0=54, 874/1.8=28...(38) HD3 LYS 58 + HD2 LYS 58 OK 96 96 100 100 1.8-1.8 1.8=100 QB ALA 64 + HG13 ILE 67 OK 27 83 35 94 3.6-5.3 8407/2.1=26, 9757/3.0=18...(24) HB3 LYS 52 - HG13 ILE 67 far 0 65 0 - 6.8-10.6 HB3 LYS 52 - HB2 GLN 50 far 0 85 0 - 7.1-8.8 QB ALA 3 - HD2 LYS 31 far 0 96 0 - 8.3-21.5 QB ALA 3 - HD3 LYS 31 far 0 96 0 - 8.5-21.7 HB3 LYS 52 - HD2 LYS 58 far 0 81 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 884 from cnoeabs.peaks (1.62, 1.62, 28.68 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HD3 LYS 31 + HD3 LYS 31 OK 100 100 - 100 * HD2 LYS 31 + HD2 LYS 31 OK 100 100 - 100 HB2 GLN 50 + HB2 GLN 50 OK 100 100 - 100 HD2 LYS 58 + HD2 LYS 58 OK 98 98 - 100 HG13 ILE 67 + HG13 ILE 67 OK 64 64 - 100 Peak 885 from cnoeabs.peaks (1.62, 1.62, 28.68 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HD3 LYS 31 + HD3 LYS 31 OK 100 100 - 100 HD2 LYS 31 + HD2 LYS 31 OK 100 100 - 100 HB2 GLN 50 + HB2 GLN 50 OK 100 100 - 100 HD2 LYS 58 + HD2 LYS 58 OK 98 98 - 100 HG13 ILE 67 + HG13 ILE 67 OK 64 64 - 100 Reference assignment not found: HD3 LYS 31 - HD2 LYS 31 Peak 886 from cnoeabs.peaks (2.94, 1.62, 28.68 ppm; 2.71 A): 4 out of 12 assignments used, quality = 1.00: HE2 LYS 31 + HD3 LYS 31 OK 98 100 100 98 2.2-2.9 3.0=77, 1.8/907=18...(30) HE3 LYS 31 + HD2 LYS 31 OK 98 100 100 98 2.2-2.9 3.0=77, 1.8/907=18...(30) * HE2 LYS 31 + HD2 LYS 31 OK 98 100 100 98 2.7-3.0 3.0=77, 1.8/907=18...(30) HE3 LYS 31 + HD3 LYS 31 OK 98 100 100 98 2.7-3.0 3.0=77, 1.8/907=18...(30) HD3 ARG 66 - HG13 ILE 67 far 0 48 0 - 4.7-7.1 HD3 ARG 66 - HD2 LYS 58 far 0 61 0 - 5.5-9.7 HB2 TRP 60 - HD2 LYS 58 far 0 82 0 - 6.1-8.5 HB2 ASN 71 - HG13 ILE 67 far 0 83 0 - 6.8-8.6 HE2 LYS 52 - HG13 ILE 67 far 0 83 0 - 7.7-10.9 HB3 HIS 111 - HD3 LYS 31 far 0 100 0 - 8.3-36.8 HE2 LYS 52 - HB2 GLN 50 far 0 100 0 - 9.7-11.2 HB3 HIS 111 - HD2 LYS 31 far 0 100 0 - 9.9-37.4 Violated in 0 structures by 0.00 A. Peak 887 from cnoeabs.peaks (2.94, 1.62, 28.68 ppm; 2.71 A): 4 out of 12 assignments used, quality = 1.00: HE2 LYS 31 + HD3 LYS 31 OK 98 100 100 98 2.2-2.9 3.0=77, 1.8/907=18...(30) * HE3 LYS 31 + HD2 LYS 31 OK 98 100 100 98 2.2-2.9 3.0=77, 1.8/907=18...(30) HE2 LYS 31 + HD2 LYS 31 OK 98 100 100 98 2.7-3.0 3.0=77, 1.8/907=18...(30) HE3 LYS 31 + HD3 LYS 31 OK 98 100 100 98 2.7-3.0 3.0=77, 1.8/907=18...(30) HD3 ARG 66 - HG13 ILE 67 far 0 48 0 - 4.7-7.1 HD3 ARG 66 - HD2 LYS 58 far 0 61 0 - 5.5-9.7 HB2 TRP 60 - HD2 LYS 58 far 0 82 0 - 6.1-8.5 HB2 ASN 71 - HG13 ILE 67 far 0 83 0 - 6.8-8.6 HE2 LYS 52 - HG13 ILE 67 far 0 83 0 - 7.7-10.9 HB3 HIS 111 - HD3 LYS 31 far 0 100 0 - 8.3-36.8 HE2 LYS 52 - HB2 GLN 50 far 0 100 0 - 9.7-11.2 HB3 HIS 111 - HD2 LYS 31 far 0 100 0 - 9.9-37.4 Violated in 0 structures by 0.00 A. Peak 890 from cnoeabs.peaks (4.31, 1.62, 28.68 ppm; 3.53 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.2-4.5 828/3.0=68, 857/3.0=63...(23) HA LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.6-4.5 828/3.0=68, 857/3.0=63...(23) Violated in 0 structures by 0.00 A. Peak 891 from cnoeabs.peaks (1.98, 1.62, 28.68 ppm; 3.21 A): 3 out of 9 assignments used, quality = 1.00: * HB2 LYS 31 + HD3 LYS 31 OK 100 100 100 100 3.2-4.1 3.6=73, 839/3.0=56...(44) HB2 LYS 31 + HD2 LYS 31 OK 100 100 100 100 3.2-4.1 3.6=73, 839/3.0=56...(44) HB3 GLU 63 + HG13 ILE 67 OK 43 48 95 94 3.7-4.9 ~10469=31, ~9750=21...(24) HB2 GLU 54 - HD2 LYS 58 far 13 85 15 - 4.5-6.7 HB3 LEU 70 - HG13 ILE 67 far 0 58 0 - 5.0-6.1 HB2 GLU 54 - HB2 GLN 50 far 0 89 0 - 5.4-7.4 HB2 GLN 27 - HD2 LYS 58 far 0 97 0 - 5.7-8.1 HB3 GLN 27 - HD2 LYS 58 far 0 98 0 - 5.7-8.8 HB VAL 69 - HG13 ILE 67 far 0 82 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 892 from cnoeabs.peaks (1.67, 1.62, 28.68 ppm; 2.40 A): 2 out of 4 assignments used, quality = 1.00: HB3 LYS 31 + HD2 LYS 31 OK 98 100 100 98 1.9-3.6 852=43, 852/1.8=28...(42) * HB3 LYS 31 + HD3 LYS 31 OK 98 100 100 98 1.9-3.2 852=43, 852/1.8=28...(42) HB VAL 25 - HB2 GLN 50 far 0 67 0 - 6.6-9.2 HB VAL 25 - HD2 LYS 58 far 0 63 0 - 7.7-10.7 Violated in 0 structures by 0.00 A. Peak 893 from cnoeabs.peaks (1.42, 1.62, 28.68 ppm; 2.49 A): 3 out of 14 assignments used, quality = 1.00: HG2 LYS 31 + HD2 LYS 31 OK 98 100 100 98 2.2-2.9 3.0=60, 1.8/873=29...(38) * HG2 LYS 31 + HD3 LYS 31 OK 98 100 100 98 2.2-2.9 3.0=60, 1.8/874=29...(38) QB ALA 57 + HD2 LYS 58 OK 28 90 50 63 2.9-5.4 9543/3.0=27, 3.7/6751=20...(10) HG LEU 70 - HG13 ILE 67 far 0 83 0 - 4.9-7.0 QB ALA 47 - HB2 GLN 50 far 0 100 0 - 5.2-5.7 HB2 LEU 36 - HD2 LYS 58 far 0 63 0 - 6.2-8.5 HB3 LYS 52 - HG13 ILE 67 far 0 61 0 - 6.8-10.6 HB3 LYS 52 - HB2 GLN 50 far 0 81 0 - 7.1-8.8 QB ALA 57 - HB2 GLN 50 far 0 94 0 - 7.8-8.6 QB ALA 3 - HD2 LYS 31 far 0 61 0 - 8.3-21.5 QB ALA 3 - HD3 LYS 31 far 0 61 0 - 8.5-21.7 HG LEU 70 - HB2 GLN 50 far 0 100 0 - 9.2-11.7 HB2 LEU 36 - HB2 GLN 50 far 0 67 0 - 9.2-13.7 HB3 LYS 52 - HD2 LYS 58 far 0 76 0 - 9.7-12.8 Violated in 5 structures by 0.01 A. Peak 894 from cnoeabs.peaks (1.37, 1.62, 28.68 ppm; 2.41 A): 4 out of 9 assignments used, quality = 1.00: HG3 LYS 31 + HD2 LYS 31 OK 98 100 100 98 2.2-2.9 3.0=54, 874/1.8=28...(38) * HG3 LYS 31 + HD3 LYS 31 OK 98 100 100 98 2.2-2.9 3.0=54, 874/1.8=28...(38) HD3 LYS 58 + HD2 LYS 58 OK 96 96 100 100 1.8-1.8 1.8=100 QB ALA 64 + HG13 ILE 67 OK 27 83 35 94 3.6-5.3 8407/2.1=26, 9757/3.0=18...(24) HB3 LYS 52 - HG13 ILE 67 far 0 65 0 - 6.8-10.6 HB3 LYS 52 - HB2 GLN 50 far 0 85 0 - 7.1-8.8 QB ALA 3 - HD2 LYS 31 far 0 96 0 - 8.3-21.5 QB ALA 3 - HD3 LYS 31 far 0 96 0 - 8.5-21.7 HB3 LYS 52 - HD2 LYS 58 far 0 81 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 895 from cnoeabs.peaks (1.62, 1.62, 28.68 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HD3 LYS 31 + HD3 LYS 31 OK 100 100 - 100 HD2 LYS 31 + HD2 LYS 31 OK 100 100 - 100 HB2 GLN 50 + HB2 GLN 50 OK 100 100 - 100 HD2 LYS 58 + HD2 LYS 58 OK 98 98 - 100 HG13 ILE 67 + HG13 ILE 67 OK 64 64 - 100 Reference assignment not found: HD2 LYS 31 - HD3 LYS 31 Peak 896 from cnoeabs.peaks (1.62, 1.62, 28.68 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HD3 LYS 31 + HD3 LYS 31 OK 100 100 - 100 HD2 LYS 31 + HD2 LYS 31 OK 100 100 - 100 HB2 GLN 50 + HB2 GLN 50 OK 100 100 - 100 HD2 LYS 58 + HD2 LYS 58 OK 98 98 - 100 HG13 ILE 67 + HG13 ILE 67 OK 64 64 - 100 Peak 897 from cnoeabs.peaks (2.94, 1.62, 28.68 ppm; 2.71 A): 4 out of 12 assignments used, quality = 1.00: * HE2 LYS 31 + HD3 LYS 31 OK 98 100 100 98 2.2-2.9 3.0=77, 1.8/907=18...(30) HE3 LYS 31 + HD2 LYS 31 OK 98 100 100 98 2.2-2.9 3.0=77, 1.8/907=18...(30) HE2 LYS 31 + HD2 LYS 31 OK 98 100 100 98 2.7-3.0 3.0=77, 1.8/907=18...(30) HE3 LYS 31 + HD3 LYS 31 OK 98 100 100 98 2.7-3.0 3.0=77, 1.8/907=18...(30) HD3 ARG 66 - HG13 ILE 67 far 0 48 0 - 4.7-7.1 HD3 ARG 66 - HD2 LYS 58 far 0 61 0 - 5.5-9.7 HB2 TRP 60 - HD2 LYS 58 far 0 82 0 - 6.1-8.5 HB2 ASN 71 - HG13 ILE 67 far 0 83 0 - 6.8-8.6 HE2 LYS 52 - HG13 ILE 67 far 0 83 0 - 7.7-10.9 HB3 HIS 111 - HD3 LYS 31 far 0 100 0 - 8.3-36.8 HE2 LYS 52 - HB2 GLN 50 far 0 100 0 - 9.7-11.2 HB3 HIS 111 - HD2 LYS 31 far 0 100 0 - 9.9-37.4 Violated in 0 structures by 0.00 A. Peak 898 from cnoeabs.peaks (2.94, 1.62, 28.68 ppm; 2.71 A): 4 out of 12 assignments used, quality = 1.00: HE2 LYS 31 + HD3 LYS 31 OK 98 100 100 98 2.2-2.9 3.0=77, 1.8/907=18...(30) HE3 LYS 31 + HD2 LYS 31 OK 98 100 100 98 2.2-2.9 3.0=77, 1.8/907=18...(30) HE2 LYS 31 + HD2 LYS 31 OK 98 100 100 98 2.7-3.0 3.0=77, 1.8/907=18...(30) * HE3 LYS 31 + HD3 LYS 31 OK 98 100 100 98 2.7-3.0 3.0=77, 1.8/907=18...(30) HD3 ARG 66 - HG13 ILE 67 far 0 48 0 - 4.7-7.1 HD3 ARG 66 - HD2 LYS 58 far 0 61 0 - 5.5-9.7 HB2 TRP 60 - HD2 LYS 58 far 0 82 0 - 6.1-8.5 HB2 ASN 71 - HG13 ILE 67 far 0 83 0 - 6.8-8.6 HE2 LYS 52 - HG13 ILE 67 far 0 83 0 - 7.7-10.9 HB3 HIS 111 - HD3 LYS 31 far 0 100 0 - 8.3-36.8 HE2 LYS 52 - HB2 GLN 50 far 0 100 0 - 9.7-11.2 HB3 HIS 111 - HD2 LYS 31 far 0 100 0 - 9.9-37.4 Violated in 0 structures by 0.00 A. Peak 901 from cnoeabs.peaks (4.31, 2.94, 41.91 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: HA LYS 31 + HE3 LYS 31 OK 100 100 100 100 3.1-5.2 828/3.9=71, 857/3.9=66...(22) * HA LYS 31 + HE2 LYS 31 OK 100 100 100 100 3.1-5.2 828/3.9=71, 857/3.9=66...(22) Violated in 10 structures by 0.15 A. Peak 902 from cnoeabs.peaks (1.98, 2.94, 41.91 ppm; 4.15 A): 2 out of 3 assignments used, quality = 1.00: HB2 LYS 31 + HE3 LYS 31 OK 100 100 100 100 3.8-5.1 839/3.9=66, 5.2=51...(40) * HB2 LYS 31 + HE2 LYS 31 OK 100 100 100 100 3.8-5.1 839/3.9=66, 5.2=51...(40) HB3 LEU 70 - HE2 LYS 52 far 7 74 10 - 4.9-7.7 Violated in 5 structures by 0.01 A. Peak 903 from cnoeabs.peaks (1.67, 2.94, 41.91 ppm; 3.12 A): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 31 + HE2 LYS 31 OK 99 100 100 99 3.3-4.2 892/3.0=31, 892/3.0=31...(41) HB3 LYS 31 + HE3 LYS 31 OK 99 100 100 99 3.4-4.2 892/3.0=31, 892/3.0=31...(41) Violated in 20 structures by 0.21 A. Peak 904 from cnoeabs.peaks (1.42, 2.94, 41.91 ppm; 3.10 A): 3 out of 8 assignments used, quality = 1.00: HG2 LYS 31 + HE3 LYS 31 OK 100 100 100 100 2.3-4.1 3.9=50, 1.8/876=29...(37) * HG2 LYS 31 + HE2 LYS 31 OK 100 100 100 100 2.3-4.1 3.9=50, 1.8/876=29...(37) HB3 LYS 52 + HE2 LYS 52 OK 66 78 95 90 3.4-4.6 4.7=28, ~1585=26...(15) HG LEU 70 - HE2 LYS 52 far 0 99 0 - 5.5-7.8 QB ALA 47 - HE2 LYS 52 far 0 99 0 - 8.8-9.8 QB ALA 3 - HE2 LYS 31 far 0 61 0 - 9.5-22.7 QB ALA 57 - HE2 LYS 52 far 0 91 0 - 9.5-11.2 QB ALA 3 - HE3 LYS 31 far 0 61 0 - 9.6-21.4 Violated in 1 structures by 0.00 A. Peak 905 from cnoeabs.peaks (1.37, 2.94, 41.91 ppm; 2.94 A): 3 out of 5 assignments used, quality = 1.00: HG3 LYS 31 + HE3 LYS 31 OK 99 100 100 99 2.0-3.7 3.9=43, 875/1.8=26...(36) * HG3 LYS 31 + HE2 LYS 31 OK 99 100 100 99 2.0-3.7 3.9=43, 875/1.8=26...(36) HB3 LYS 52 + HE2 LYS 52 OK 44 82 60 89 3.4-4.6 4.7=24, ~1585=23...(16) QB ALA 3 - HE2 LYS 31 far 0 96 0 - 9.5-22.7 QB ALA 3 - HE3 LYS 31 far 0 96 0 - 9.6-21.4 Violated in 0 structures by 0.00 A. Peak 906 from cnoeabs.peaks (1.62, 2.94, 41.91 ppm; 2.41 A): 4 out of 11 assignments used, quality = 1.00: HD2 LYS 31 + HE3 LYS 31 OK 92 100 100 92 2.2-2.9 3.0=54, 897/1.8=13...(30) HD3 LYS 31 + HE2 LYS 31 OK 92 100 100 92 2.2-2.9 3.0=54, 897/1.8=13...(30) * HD2 LYS 31 + HE2 LYS 31 OK 92 100 100 92 2.7-3.0 3.0=54, 897/1.8=13...(30) HD3 LYS 31 + HE3 LYS 31 OK 92 100 100 92 2.7-3.0 3.0=54, 897/1.8=13...(30) HB2 LEU 70 - HE2 LYS 52 far 9 91 10 - 3.7-6.5 HB ILE 28 - HE3 LYS 31 far 0 100 0 - 7.6-14.3 HG13 ILE 67 - HE2 LYS 52 far 0 81 0 - 7.7-10.9 HB2 LEU 55 - HE2 LYS 52 far 0 89 0 - 7.8-11.4 HB2 ARG 66 - HE2 LYS 52 far 0 65 0 - 7.8-10.7 HB ILE 28 - HE2 LYS 31 far 0 100 0 - 8.0-14.4 HB2 GLN 50 - HE2 LYS 52 far 0 99 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 907 from cnoeabs.peaks (1.62, 2.94, 41.91 ppm; 2.41 A): 4 out of 11 assignments used, quality = 1.00: HD2 LYS 31 + HE3 LYS 31 OK 92 100 100 92 2.2-2.9 3.0=54, 897/1.8=13...(30) * HD3 LYS 31 + HE2 LYS 31 OK 92 100 100 92 2.2-2.9 3.0=54, 897/1.8=13...(30) HD2 LYS 31 + HE2 LYS 31 OK 92 100 100 92 2.7-3.0 3.0=54, 897/1.8=13...(30) HD3 LYS 31 + HE3 LYS 31 OK 92 100 100 92 2.7-3.0 3.0=54, 897/1.8=13...(30) HB2 LEU 70 - HE2 LYS 52 far 9 91 10 - 3.7-6.5 HB ILE 28 - HE3 LYS 31 far 0 100 0 - 7.6-14.3 HG13 ILE 67 - HE2 LYS 52 far 0 81 0 - 7.7-10.9 HB2 LEU 55 - HE2 LYS 52 far 0 89 0 - 7.8-11.4 HB2 ARG 66 - HE2 LYS 52 far 0 65 0 - 7.8-10.7 HB ILE 28 - HE2 LYS 31 far 0 100 0 - 8.0-14.4 HB2 GLN 50 - HE2 LYS 52 far 0 99 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 908 from cnoeabs.peaks (2.94, 2.94, 41.91 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HE3 LYS 31 + HE3 LYS 31 OK 100 100 - 100 * HE2 LYS 31 + HE2 LYS 31 OK 100 100 - 100 HE2 LYS 52 + HE2 LYS 52 OK 99 99 - 100 Peak 909 from cnoeabs.peaks (2.94, 2.94, 41.91 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HE3 LYS 31 + HE3 LYS 31 OK 100 100 - 100 HE2 LYS 31 + HE2 LYS 31 OK 100 100 - 100 HE2 LYS 52 + HE2 LYS 52 OK 99 99 - 100 Reference assignment not found: HE3 LYS 31 - HE2 LYS 31 Peak 912 from cnoeabs.peaks (4.31, 2.94, 41.91 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 31 + HE3 LYS 31 OK 100 100 100 100 3.1-5.2 828/3.9=71, 857/3.9=66...(22) HA LYS 31 + HE2 LYS 31 OK 100 100 100 100 3.1-5.2 828/3.9=71, 857/3.9=66...(22) Violated in 10 structures by 0.15 A. Peak 913 from cnoeabs.peaks (1.98, 2.94, 41.91 ppm; 4.15 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 31 + HE3 LYS 31 OK 100 100 100 100 3.8-5.1 839/3.9=66, 5.2=51...(40) HB2 LYS 31 + HE2 LYS 31 OK 100 100 100 100 3.8-5.1 839/3.9=66, 5.2=51...(40) HB3 LEU 70 - HE2 LYS 52 far 7 74 10 - 4.9-7.7 Violated in 5 structures by 0.01 A. Peak 914 from cnoeabs.peaks (1.67, 2.94, 41.91 ppm; 3.12 A): 2 out of 2 assignments used, quality = 1.00: HB3 LYS 31 + HE2 LYS 31 OK 99 100 100 99 3.3-4.2 892/3.0=31, 892/3.0=31...(41) * HB3 LYS 31 + HE3 LYS 31 OK 99 100 100 99 3.4-4.2 892/3.0=31, 892/3.0=31...(41) Violated in 20 structures by 0.21 A. Peak 915 from cnoeabs.peaks (1.42, 2.94, 41.91 ppm; 3.10 A): 3 out of 8 assignments used, quality = 1.00: * HG2 LYS 31 + HE3 LYS 31 OK 100 100 100 100 2.3-4.1 3.9=50, 1.8/876=29...(37) HG2 LYS 31 + HE2 LYS 31 OK 100 100 100 100 2.3-4.1 3.9=50, 1.8/876=29...(37) HB3 LYS 52 + HE2 LYS 52 OK 66 78 95 90 3.4-4.6 4.7=28, ~1585=26...(15) HG LEU 70 - HE2 LYS 52 far 0 99 0 - 5.5-7.8 QB ALA 47 - HE2 LYS 52 far 0 99 0 - 8.8-9.8 QB ALA 3 - HE2 LYS 31 far 0 61 0 - 9.5-22.7 QB ALA 57 - HE2 LYS 52 far 0 91 0 - 9.5-11.2 QB ALA 3 - HE3 LYS 31 far 0 61 0 - 9.6-21.4 Violated in 1 structures by 0.00 A. Peak 916 from cnoeabs.peaks (1.37, 2.94, 41.91 ppm; 2.94 A): 3 out of 5 assignments used, quality = 1.00: * HG3 LYS 31 + HE3 LYS 31 OK 99 100 100 99 2.0-3.7 3.9=43, 875/1.8=26...(36) HG3 LYS 31 + HE2 LYS 31 OK 99 100 100 99 2.0-3.7 3.9=43, 875/1.8=26...(36) HB3 LYS 52 + HE2 LYS 52 OK 44 82 60 89 3.4-4.6 4.7=24, ~1585=23...(16) QB ALA 3 - HE2 LYS 31 far 0 96 0 - 9.5-22.7 QB ALA 3 - HE3 LYS 31 far 0 96 0 - 9.6-21.4 Violated in 0 structures by 0.00 A. Peak 917 from cnoeabs.peaks (1.62, 2.94, 41.91 ppm; 2.41 A): 4 out of 11 assignments used, quality = 1.00: * HD2 LYS 31 + HE3 LYS 31 OK 92 100 100 92 2.2-2.9 3.0=54, 897/1.8=13...(30) HD3 LYS 31 + HE2 LYS 31 OK 92 100 100 92 2.2-2.9 3.0=54, 897/1.8=13...(30) HD2 LYS 31 + HE2 LYS 31 OK 92 100 100 92 2.7-3.0 3.0=54, 897/1.8=13...(30) HD3 LYS 31 + HE3 LYS 31 OK 92 100 100 92 2.7-3.0 3.0=54, 897/1.8=13...(30) HB2 LEU 70 - HE2 LYS 52 far 9 91 10 - 3.7-6.5 HB ILE 28 - HE3 LYS 31 far 0 100 0 - 7.6-14.3 HG13 ILE 67 - HE2 LYS 52 far 0 81 0 - 7.7-10.9 HB2 LEU 55 - HE2 LYS 52 far 0 89 0 - 7.8-11.4 HB2 ARG 66 - HE2 LYS 52 far 0 65 0 - 7.8-10.7 HB ILE 28 - HE2 LYS 31 far 0 100 0 - 8.0-14.4 HB2 GLN 50 - HE2 LYS 52 far 0 99 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 918 from cnoeabs.peaks (1.62, 2.94, 41.91 ppm; 2.41 A): 4 out of 11 assignments used, quality = 1.00: HD2 LYS 31 + HE3 LYS 31 OK 92 100 100 92 2.2-2.9 3.0=54, 897/1.8=13...(30) HD3 LYS 31 + HE2 LYS 31 OK 92 100 100 92 2.2-2.9 3.0=54, 897/1.8=13...(30) HD2 LYS 31 + HE2 LYS 31 OK 92 100 100 92 2.7-3.0 3.0=54, 897/1.8=13...(30) * HD3 LYS 31 + HE3 LYS 31 OK 92 100 100 92 2.7-3.0 3.0=54, 897/1.8=13...(30) HB2 LEU 70 - HE2 LYS 52 far 9 91 10 - 3.7-6.5 HB ILE 28 - HE3 LYS 31 far 0 100 0 - 7.6-14.3 HG13 ILE 67 - HE2 LYS 52 far 0 81 0 - 7.7-10.9 HB2 LEU 55 - HE2 LYS 52 far 0 89 0 - 7.8-11.4 HB2 ARG 66 - HE2 LYS 52 far 0 65 0 - 7.8-10.7 HB ILE 28 - HE2 LYS 31 far 0 100 0 - 8.0-14.4 HB2 GLN 50 - HE2 LYS 52 far 0 99 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 919 from cnoeabs.peaks (2.94, 2.94, 41.91 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HE3 LYS 31 + HE3 LYS 31 OK 100 100 - 100 HE2 LYS 31 + HE2 LYS 31 OK 100 100 - 100 HE2 LYS 52 + HE2 LYS 52 OK 99 99 - 100 Reference assignment not found: HE2 LYS 31 - HE3 LYS 31 Peak 920 from cnoeabs.peaks (2.94, 2.94, 41.91 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE3 LYS 31 + HE3 LYS 31 OK 100 100 - 100 HE2 LYS 31 + HE2 LYS 31 OK 100 100 - 100 HE2 LYS 52 + HE2 LYS 52 OK 99 99 - 100 Peak 922 from cnoeabs.peaks (8.00, 4.45, 44.47 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 32 + HA2 GLY 32 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 923 from cnoeabs.peaks (4.45, 4.45, 44.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 32 + HA2 GLY 32 OK 100 100 - 100 Peak 924 from cnoeabs.peaks (3.83, 4.45, 44.47 ppm; 2.57 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 32 + HA2 GLY 32 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 925 from cnoeabs.peaks (8.24, 4.45, 44.47 ppm; 3.19 A): 1 out of 1 assignment used, quality = 1.00: * H THR 33 + HA2 GLY 32 OK 100 100 100 100 2.2-3.6 6417=100, 6418/1.8=81...(7) Violated in 4 structures by 0.05 A. Peak 926 from cnoeabs.peaks (8.00, 3.83, 44.47 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 32 + HA3 GLY 32 OK 100 100 100 100 2.4-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 927 from cnoeabs.peaks (4.45, 3.83, 44.47 ppm; 2.54 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 32 + HA3 GLY 32 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 928 from cnoeabs.peaks (3.83, 3.83, 44.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 32 + HA3 GLY 32 OK 100 100 - 100 Peak 929 from cnoeabs.peaks (8.24, 3.83, 44.47 ppm; 3.15 A): 1 out of 1 assignment used, quality = 1.00: * H THR 33 + HA3 GLY 32 OK 100 100 100 100 2.1-3.5 6418=100, 6417/1.8=80...(7) Violated in 9 structures by 0.13 A. Peak 930 from cnoeabs.peaks (8.24, 5.25, 59.81 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * H THR 33 + HA THR 33 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 931 from cnoeabs.peaks (5.25, 5.25, 59.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 33 + HA THR 33 OK 100 100 - 100 Peak 932 from cnoeabs.peaks (3.95, 5.25, 59.81 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 33 + HA THR 33 OK 100 100 100 100 2.5-2.6 3.0=100 HA3 GLY 30 - HA THR 33 far 0 77 0 - 6.8-7.8 Violated in 0 structures by 0.00 A. Peak 933 from cnoeabs.peaks (1.02, 5.25, 59.81 ppm; 3.02 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 33 + HA THR 33 OK 100 100 100 100 2.1-2.3 941=100, 2.1/936=63...(17) HG12 ILE 11 - HA THR 33 far 0 75 0 - 4.8-6.9 QG2 THR 37 - HA THR 33 far 0 92 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 934 from cnoeabs.peaks (9.01, 5.25, 59.81 ppm; 2.97 A): 1 out of 2 assignments used, quality = 1.00: * H SER 34 + HA THR 33 OK 100 100 100 100 2.3-2.6 6425=100, 944/941=47...(15) H ASP 26 - HA THR 33 far 0 98 0 - 7.6-8.6 Violated in 0 structures by 0.00 A. Peak 935 from cnoeabs.peaks (8.24, 3.95, 71.45 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * H THR 33 + HB THR 33 OK 100 100 100 100 3.6-3.9 6420=100, 6421/2.1=82...(9) Violated in 19 structures by 0.07 A. Peak 936 from cnoeabs.peaks (5.25, 3.95, 71.45 ppm; 2.94 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 33 + HB THR 33 OK 100 100 100 100 2.5-2.6 3.0=92, 941/2.1=64...(15) Violated in 0 structures by 0.00 A. Peak 937 from cnoeabs.peaks (3.95, 3.95, 71.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 33 + HB THR 33 OK 100 100 - 100 Peak 938 from cnoeabs.peaks (1.02, 3.95, 71.45 ppm; 2.66 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 33 + HB THR 33 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 11 - HB THR 33 far 0 75 0 - 4.5-5.8 QG2 THR 37 - HB THR 33 far 0 92 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 939 from cnoeabs.peaks (9.01, 3.95, 71.45 ppm; 3.01 A): 1 out of 2 assignments used, quality = 1.00: * H SER 34 + HB THR 33 OK 100 100 100 100 2.0-2.6 6426=94, 944/2.1=58...(13) H ASP 26 - HB THR 33 far 0 98 0 - 6.5-7.5 Violated in 0 structures by 0.00 A. Peak 940 from cnoeabs.peaks (8.24, 1.02, 21.57 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: * H THR 33 + QG2 THR 33 OK 100 100 100 100 2.7-3.5 6421=100, 3.0/941=60...(10) Violated in 18 structures by 0.10 A. Peak 941 from cnoeabs.peaks (5.25, 1.02, 21.57 ppm; 2.77 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 33 + QG2 THR 33 OK 100 100 100 100 2.1-2.3 933=77, 936/2.1=54...(17) HA PHE 104 - QG2 THR 33 far 0 100 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 942 from cnoeabs.peaks (3.95, 1.02, 21.57 ppm; 2.59 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 33 + QG2 THR 33 OK 100 100 100 100 2.1-2.1 2.1=100 HA3 GLY 30 - QG2 THR 33 far 0 77 0 - 6.8-7.9 Violated in 0 structures by 0.00 A. Peak 943 from cnoeabs.peaks (1.02, 1.02, 21.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 33 + QG2 THR 33 OK 100 100 - 100 Peak 944 from cnoeabs.peaks (9.01, 1.02, 21.57 ppm; 3.14 A): 1 out of 2 assignments used, quality = 1.00: * H SER 34 + QG2 THR 33 OK 100 100 100 100 3.2-3.5 6427=94, 939/2.1=66...(14) H ASP 26 - QG2 THR 33 far 0 98 0 - 5.8-6.8 Violated in 20 structures by 0.15 A. Peak 945 from cnoeabs.peaks (9.01, 4.97, 54.98 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * H SER 34 + HA SER 34 OK 100 100 100 100 2.9-2.9 2.9=100 H ASP 26 - HA SER 34 far 0 98 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 946 from cnoeabs.peaks (4.97, 4.97, 54.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 34 + HA SER 34 OK 100 100 - 100 Peak 947 from cnoeabs.peaks (3.74, 4.97, 54.98 ppm; 2.61 A): 2 out of 2 assignments used, quality = 1.00: * HB2 SER 34 + HA SER 34 OK 97 100 100 97 2.4-3.0 950=71, 1.8/954=56...(11) HD3 PRO 35 + HA SER 34 OK 94 98 100 96 2.2-2.3 959=67, 1.8/957=53...(9) Violated in 0 structures by 0.00 A. Peak 948 from cnoeabs.peaks (3.65, 4.97, 54.98 ppm; 2.87 A): 1 out of 2 assignments used, quality = 1.00: * HB3 SER 34 + HA SER 34 OK 100 100 100 100 2.5-3.0 954=100, 1.8/950=65...(10) HB2 SER 9 - HA SER 34 far 0 100 0 - 10.0-11.9 Violated in 6 structures by 0.05 A. Peak 949 from cnoeabs.peaks (9.01, 3.74, 64.80 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * H SER 34 + HB2 SER 34 OK 100 100 100 100 2.9-3.6 6430/1.8=71, 2.9/950=59...(16) H ASP 26 - HB2 SER 34 far 0 98 0 - 7.7-9.9 Violated in 5 structures by 0.04 A. Peak 950 from cnoeabs.peaks (4.97, 3.74, 64.80 ppm; 2.93 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 34 + HB2 SER 34 OK 100 100 100 100 2.4-3.0 3.0=90, 954/1.8=69...(13) Violated in 14 structures by 0.07 A. Peak 951 from cnoeabs.peaks (3.74, 3.74, 64.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 34 + HB2 SER 34 OK 100 100 - 100 Peak 952 from cnoeabs.peaks (3.65, 3.74, 64.80 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HB3 SER 34 + HB2 SER 34 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 SER 9 - HB2 SER 34 far 0 100 0 - 8.3-10.3 HB3 SER 9 - HB2 SER 34 far 0 100 0 - 8.5-11.3 Violated in 0 structures by 0.00 A. Peak 953 from cnoeabs.peaks (9.01, 3.65, 64.80 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * H SER 34 + HB3 SER 34 OK 100 100 100 100 2.9-3.4 6430=100, 949/1.8=70...(17) H ASP 26 - HB3 SER 34 far 0 98 0 - 7.9-9.6 Violated in 2 structures by 0.01 A. Peak 954 from cnoeabs.peaks (4.97, 3.65, 64.80 ppm; 2.84 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 34 + HB3 SER 34 OK 100 100 100 100 2.5-3.0 948=97, 950/1.8=64...(12) Violated in 6 structures by 0.05 A. Peak 955 from cnoeabs.peaks (3.74, 3.65, 64.80 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 34 + HB3 SER 34 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 35 - HB3 SER 34 far 15 98 15 - 3.8-4.9 Violated in 0 structures by 0.00 A. Peak 956 from cnoeabs.peaks (3.65, 3.65, 64.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 34 + HB3 SER 34 OK 100 100 - 100 Peak 957 from cnoeabs.peaks (4.97, 3.70, 50.66 ppm; 2.96 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 34 + HD2 PRO 35 OK 100 100 100 100 2.2-2.3 958=100, 10945/2.3=42...(8) Violated in 0 structures by 0.00 A. Peak 958 from cnoeabs.peaks (3.70, 4.97, 54.98 ppm; 2.71 A): 1 out of 1 assignment used, quality = 0.97: * HD2 PRO 35 + HA SER 34 OK 97 100 100 97 2.2-2.3 957=77, 1.8/959=56...(8) Violated in 0 structures by 0.00 A. Peak 959 from cnoeabs.peaks (4.97, 3.75, 50.66 ppm; 2.97 A): 1 out of 1 assignment used, quality = 0.98: * HA SER 34 + HD3 PRO 35 OK 98 100 100 98 2.2-2.3 958/1.8=74, 960=50...(9) Violated in 0 structures by 0.00 A. Peak 960 from cnoeabs.peaks (3.75, 4.97, 54.98 ppm; 2.67 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 35 + HA SER 34 OK 97 100 100 97 2.2-2.3 959=73, 1.8/957=55...(9) HB2 SER 34 + HA SER 34 OK 96 98 100 98 2.4-3.0 950=74, 1.8/954=59...(11) Violated in 0 structures by 0.00 A. Peak 961 from cnoeabs.peaks (5.05, 3.70, 50.66 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 35 + HD2 PRO 35 OK 100 100 100 100 3.6-4.1 3.6=100 HA GLN 27 - HD2 PRO 35 far 0 93 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 962 from cnoeabs.peaks (2.18, 3.70, 50.66 ppm; 4.21 A): 2 out of 3 assignments used, quality = 1.00: * HB2 PRO 35 + HD2 PRO 35 OK 100 100 100 100 3.0-4.0 3.0=100 HG3 GLN 27 + HD2 PRO 35 OK 53 100 65 81 4.3-7.9 9123/4.9=36, 9125/4.9=36...(6) HG2 GLU 110 - HD2 PRO 35 far 0 94 0 - 5.7-27.8 Violated in 0 structures by 0.00 A. Peak 963 from cnoeabs.peaks (1.76, 3.70, 50.66 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 35 + HD2 PRO 35 OK 100 100 100 100 3.0-4.0 3.0=100 HB3 LEU 36 - HD2 PRO 35 far 0 99 0 - 6.5-8.1 Violated in 19 structures by 0.19 A. Peak 964 from cnoeabs.peaks (2.06, 3.70, 50.66 ppm; 3.24 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 35 + HD2 PRO 35 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 GLU 110 - HD2 PRO 35 far 4 77 5 - 4.6-28.5 HG2 GLN 27 - HD2 PRO 35 far 0 99 0 - 4.8-8.2 Violated in 0 structures by 0.00 A. Peak 965 from cnoeabs.peaks (1.90, 3.70, 50.66 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 35 + HD2 PRO 35 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 GLU 110 - HD2 PRO 35 far 5 99 5 - 4.5-27.7 Violated in 0 structures by 0.00 A. Peak 966 from cnoeabs.peaks (3.70, 3.70, 50.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 35 + HD2 PRO 35 OK 100 100 - 100 Peak 967 from cnoeabs.peaks (3.75, 3.70, 50.66 ppm; 2.62 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 35 + HD2 PRO 35 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 SER 34 + HD2 PRO 35 OK 67 98 85 80 3.3-4.6 950/958=39, ~959=16...(11) Violated in 0 structures by 0.00 A. Peak 969 from cnoeabs.peaks (5.05, 3.75, 50.66 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 35 + HD3 PRO 35 OK 100 100 100 100 3.6-4.1 3.6=100 HA GLN 27 - HD3 PRO 35 far 0 93 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 970 from cnoeabs.peaks (2.18, 3.75, 50.66 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 35 + HD3 PRO 35 OK 100 100 100 100 3.0-4.0 3.0=100 HG3 GLN 27 - HD3 PRO 35 far 15 100 15 - 5.3-8.2 HG2 GLU 110 - HD3 PRO 35 far 5 94 5 - 4.8-26.1 Violated in 0 structures by 0.00 A. Peak 971 from cnoeabs.peaks (1.76, 3.75, 50.66 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 35 + HD3 PRO 35 OK 100 100 100 100 3.0-4.0 3.0=100 HB3 LEU 36 - HD3 PRO 35 far 0 99 0 - 6.5-8.0 Violated in 2 structures by 0.01 A. Peak 972 from cnoeabs.peaks (2.06, 3.75, 50.66 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 35 + HD3 PRO 35 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 GLU 110 - HD3 PRO 35 far 4 77 5 - 3.5-26.8 HG2 GLN 27 - HD3 PRO 35 far 0 99 0 - 5.0-8.2 Violated in 0 structures by 0.00 A. Peak 973 from cnoeabs.peaks (1.90, 3.75, 50.66 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 35 + HD3 PRO 35 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 GLU 110 - HD3 PRO 35 far 5 99 5 - 3.5-26.0 Violated in 0 structures by 0.00 A. Peak 974 from cnoeabs.peaks (3.70, 3.75, 50.66 ppm; 2.59 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 35 + HD3 PRO 35 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 SER 38 - HD3 PRO 35 far 0 100 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 975 from cnoeabs.peaks (3.75, 3.75, 50.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 35 + HD3 PRO 35 OK 100 100 - 100 Peak 977 from cnoeabs.peaks (5.05, 5.05, 63.35 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 35 + HA PRO 35 OK 100 100 - 100 Peak 978 from cnoeabs.peaks (2.18, 5.05, 63.35 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 35 + HA PRO 35 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 GLN 27 - HA PRO 35 far 10 100 10 - 4.6-7.7 HG2 GLU 110 - HA PRO 35 far 0 94 0 - 7.5-26.9 Violated in 0 structures by 0.00 A. Peak 985 from cnoeabs.peaks (5.05, 2.18, 31.95 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 35 + HB2 PRO 35 OK 100 100 100 100 2.3-2.7 2.3=100 HA GLN 27 - HB2 PRO 35 far 0 93 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 986 from cnoeabs.peaks (2.18, 2.18, 31.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 35 + HB2 PRO 35 OK 100 100 - 100 Peak 987 from cnoeabs.peaks (1.76, 2.18, 31.95 ppm; 2.81 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 35 + HB2 PRO 35 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 36 - HB2 PRO 35 far 0 99 0 - 6.0-6.9 Violated in 0 structures by 0.00 A. Peak 988 from cnoeabs.peaks (2.06, 2.18, 31.95 ppm; 3.30 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 35 + HB2 PRO 35 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 GLU 110 - HB2 PRO 35 far 0 77 0 - 5.0-27.6 HG2 GLN 27 - HB2 PRO 35 far 0 99 0 - 6.6-9.6 HB2 TYR 39 - HB2 PRO 35 far 0 79 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 989 from cnoeabs.peaks (1.90, 2.18, 31.95 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 35 + HB2 PRO 35 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 GLU 110 - HB2 PRO 35 far 5 99 5 - 2.9-27.1 HB VAL 103 - HB2 PRO 35 far 0 75 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 990 from cnoeabs.peaks (3.70, 2.18, 31.95 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 35 + HB2 PRO 35 OK 100 100 100 100 3.0-4.0 3.0=100 HB3 SER 38 - HB2 PRO 35 far 0 100 0 - 6.7-7.9 Violated in 0 structures by 0.00 A. Peak 991 from cnoeabs.peaks (3.75, 2.18, 31.95 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 35 + HB2 PRO 35 OK 100 100 100 100 3.0-4.0 3.0=100 HB2 SER 34 - HB2 PRO 35 far 0 98 0 - 6.4-7.0 Violated in 0 structures by 0.00 A. Peak 992 from cnoeabs.peaks (9.28, 2.18, 31.95 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 36 + HB2 PRO 35 OK 100 100 100 100 3.4-4.5 3.9=100 Violated in 0 structures by 0.00 A. Peak 993 from cnoeabs.peaks (5.05, 1.76, 31.95 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 35 + HB3 PRO 35 OK 100 100 100 100 2.3-2.7 2.3=100 HA GLN 27 - HB3 PRO 35 far 0 93 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 994 from cnoeabs.peaks (2.18, 1.76, 31.95 ppm; 2.66 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 35 + HB3 PRO 35 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 27 - HB3 PRO 35 far 0 100 0 - 6.0-9.6 HG2 GLU 110 - HB3 PRO 35 far 0 94 0 - 6.4-25.5 Violated in 0 structures by 0.00 A. Peak 995 from cnoeabs.peaks (1.76, 1.76, 31.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 35 + HB3 PRO 35 OK 100 100 - 100 Peak 996 from cnoeabs.peaks (2.06, 1.76, 31.95 ppm; 3.03 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 35 + HB3 PRO 35 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 GLU 110 - HB3 PRO 35 far 0 77 0 - 6.1-26.1 HG2 GLN 27 - HB3 PRO 35 far 0 99 0 - 7.0-9.5 HB2 TYR 39 - HB3 PRO 35 far 0 79 0 - 8.7-11.1 Violated in 0 structures by 0.00 A. Peak 997 from cnoeabs.peaks (1.90, 1.76, 31.95 ppm; 3.02 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 35 + HB3 PRO 35 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 GLU 110 - HB3 PRO 35 far 5 99 5 - 3.8-25.6 HB VAL 103 - HB3 PRO 35 far 0 75 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 998 from cnoeabs.peaks (3.70, 1.76, 31.95 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 35 + HB3 PRO 35 OK 100 100 100 100 3.0-4.0 3.0=100 HB3 SER 38 - HB3 PRO 35 far 0 100 0 - 5.6-7.8 Violated in 19 structures by 0.40 A. Peak 999 from cnoeabs.peaks (3.75, 1.76, 31.95 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 35 + HB3 PRO 35 OK 100 100 100 100 3.0-4.0 3.0=100 HB2 SER 34 - HB3 PRO 35 far 0 98 0 - 6.3-7.2 Violated in 19 structures by 0.18 A. Peak 1000 from cnoeabs.peaks (9.28, 1.76, 31.95 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 36 + HB3 PRO 35 OK 100 100 100 100 3.6-4.2 3.9=100 Violated in 0 structures by 0.00 A. Peak 1001 from cnoeabs.peaks (5.05, 2.06, 27.30 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 35 + HG2 PRO 35 OK 100 100 100 100 3.9-3.9 3.8=100 HA GLN 27 - HG2 PRO 35 far 0 93 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 1002 from cnoeabs.peaks (2.18, 2.06, 27.30 ppm; 3.19 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 35 + HG2 PRO 35 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 GLN 27 - HG2 PRO 35 far 0 100 0 - 5.3-8.9 HG2 GLU 110 - HG2 PRO 35 far 0 94 0 - 5.6-27.7 Violated in 0 structures by 0.00 A. Peak 1003 from cnoeabs.peaks (1.76, 2.06, 27.30 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 35 + HG2 PRO 35 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 LEU 36 - HG2 PRO 35 far 0 99 0 - 6.4-7.3 Violated in 0 structures by 0.00 A. Peak 1004 from cnoeabs.peaks (2.06, 2.06, 27.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 35 + HG2 PRO 35 OK 100 100 - 100 Peak 1005 from cnoeabs.peaks (1.90, 2.06, 27.30 ppm; 2.49 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 35 + HG2 PRO 35 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 110 - HG2 PRO 35 far 5 99 5 - 3.7-27.8 Violated in 0 structures by 0.00 A. Peak 1006 from cnoeabs.peaks (3.70, 2.06, 27.30 ppm; 3.02 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 35 + HG2 PRO 35 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 SER 38 - HG2 PRO 35 far 0 100 0 - 7.4-9.5 Violated in 0 structures by 0.00 A. Peak 1007 from cnoeabs.peaks (3.75, 2.06, 27.30 ppm; 3.13 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 35 + HG2 PRO 35 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 SER 34 - HG2 PRO 35 far 0 98 0 - 5.2-5.7 Violated in 0 structures by 0.00 A. Peak 1009 from cnoeabs.peaks (5.05, 1.90, 27.30 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 35 + HG3 PRO 35 OK 100 100 100 100 4.0-4.0 3.8=100 HA GLN 27 - HG3 PRO 35 far 0 93 0 - 9.5-10.1 Violated in 20 structures by 0.11 A. Peak 1010 from cnoeabs.peaks (2.18, 1.90, 27.30 ppm; 3.11 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 35 + HG3 PRO 35 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 GLU 110 - HG3 PRO 35 far 5 94 5 - 4.0-25.9 HG3 GLN 27 - HG3 PRO 35 far 0 100 0 - 6.5-9.9 Violated in 0 structures by 0.00 A. Peak 1011 from cnoeabs.peaks (1.76, 1.90, 27.30 ppm; 2.97 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 35 + HG3 PRO 35 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 LEU 36 - HG3 PRO 35 far 0 99 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 1012 from cnoeabs.peaks (2.06, 1.90, 27.30 ppm; 2.44 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 35 + HG3 PRO 35 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 110 - HG3 PRO 35 far 4 77 5 - 3.6-26.7 HG2 GLN 27 - HG3 PRO 35 far 0 99 0 - 7.0-9.7 Violated in 0 structures by 0.00 A. Peak 1013 from cnoeabs.peaks (1.90, 1.90, 27.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 35 + HG3 PRO 35 OK 100 100 - 100 Peak 1014 from cnoeabs.peaks (3.70, 1.90, 27.30 ppm; 3.01 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 35 + HG3 PRO 35 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 SER 38 - HG3 PRO 35 far 0 100 0 - 7.7-9.5 Violated in 0 structures by 0.00 A. Peak 1015 from cnoeabs.peaks (3.75, 1.90, 27.30 ppm; 3.06 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 35 + HG3 PRO 35 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 SER 34 - HG3 PRO 35 far 0 98 0 - 5.9-6.4 Violated in 0 structures by 0.00 A. Peak 1017 from cnoeabs.peaks (9.28, 4.71, 55.31 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 36 + HA LEU 36 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1018 from cnoeabs.peaks (4.71, 4.71, 55.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 36 + HA LEU 36 OK 100 100 - 100 Peak 1019 from cnoeabs.peaks (1.46, 4.71, 55.31 ppm; 3.51 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 36 + HA LEU 36 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 LYS 58 - HA LEU 36 far 0 99 0 - 6.2-7.8 HG13 ILE 11 - HA LEU 36 far 0 65 0 - 7.1-8.6 QB ALA 57 - HA LEU 36 far 0 95 0 - 8.2-9.3 HD2 LYS 13 - HA LEU 36 far 0 92 0 - 8.4-11.9 HD3 LYS 13 - HA LEU 36 far 0 92 0 - 8.5-11.4 Violated in 0 structures by 0.00 A. Peak 1020 from cnoeabs.peaks (1.75, 4.71, 55.31 ppm; 3.71 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 36 + HA LEU 36 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 PRO 35 + HA LEU 36 OK 74 99 90 83 4.4-5.8 4.9=42, 9139/3.6=36...(6) HB VAL 25 - HA LEU 36 far 0 59 0 - 5.6-7.9 HG LEU 55 - HA LEU 36 far 0 100 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 1021 from cnoeabs.peaks (1.57, 4.71, 55.31 ppm; 3.81 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 36 + HA LEU 36 OK 100 100 100 100 2.9-3.2 3.7=100 HB2 LEU 55 - HA LEU 36 far 0 61 0 - 7.5-10.5 HB3 LYS 58 - HA LEU 36 far 0 98 0 - 7.9-9.0 HG LEU 109 - HA LEU 36 far 0 75 0 - 9.6-26.5 Violated in 0 structures by 0.00 A. Peak 1022 from cnoeabs.peaks (0.79, 4.71, 55.31 ppm; 3.84 A): 1 out of 7 assignments used, quality = 1.00: * QD2 LEU 36 + HA LEU 36 OK 100 100 100 100 3.7-3.9 1050=100, 2.1/1058=93...(9) QD1 ILE 11 - HA LEU 36 far 0 87 0 - 7.0-8.9 QG1 VAL 29 - HA LEU 36 far 0 61 0 - 8.3-9.3 QG2 VAL 69 - HA LEU 36 far 0 99 0 - 8.4-9.3 QD2 LEU 109 - HA LEU 36 far 0 65 0 - 8.5-21.9 HB3 LEU 55 - HA LEU 36 far 0 91 0 - 8.7-10.3 QG2 ILE 28 - HA LEU 36 far 0 99 0 - 9.2-9.9 Violated in 12 structures by 0.01 A. Peak 1023 from cnoeabs.peaks (1.15, 4.71, 55.31 ppm; 3.07 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 36 + HA LEU 36 OK 100 100 100 100 1.9-2.2 1058=100, 2.1/1050=49...(9) HG3 LYS 13 - HA LEU 36 far 0 100 0 - 8.1-11.9 HG2 LYS 13 - HA LEU 36 far 0 100 0 - 8.6-10.9 HG LEU 51 - HA LEU 36 far 0 59 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 1024 from cnoeabs.peaks (7.82, 4.71, 55.31 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * H THR 37 + HA LEU 36 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1025 from cnoeabs.peaks (9.28, 1.46, 44.48 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 36 + HB2 LEU 36 OK 100 100 100 100 2.4-2.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 1026 from cnoeabs.peaks (4.71, 1.46, 44.48 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 36 + HB2 LEU 36 OK 100 100 100 100 2.5-3.0 3.0=100 HA LEU 12 - HB2 LEU 36 far 0 77 0 - 6.9-8.1 Violated in 0 structures by 0.00 A. Peak 1027 from cnoeabs.peaks (1.46, 1.46, 44.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 36 + HB2 LEU 36 OK 100 100 - 100 Peak 1028 from cnoeabs.peaks (1.75, 1.46, 44.48 ppm; 2.99 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 36 + HB2 LEU 36 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 25 - HB2 LEU 36 far 9 59 15 - 2.6-6.1 HB3 PRO 35 - HB2 LEU 36 far 0 99 0 - 6.0-6.6 HG LEU 55 - HB2 LEU 36 far 0 100 0 - 6.0-8.3 HB3 ARG 66 - HB2 LEU 36 far 0 73 0 - 8.7-11.9 HG12 ILE 23 - HB2 LEU 36 far 0 84 0 - 9.7-12.6 HB ILE 23 - HB2 LEU 36 far 0 81 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 1029 from cnoeabs.peaks (1.57, 1.46, 44.48 ppm; 3.40 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 36 + HB2 LEU 36 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 55 - HB2 LEU 36 far 0 61 0 - 6.5-9.5 HB3 LYS 13 - HB2 LEU 36 far 0 70 0 - 8.0-10.8 HB3 LYS 58 - HB2 LEU 36 far 0 98 0 - 8.2-9.4 HB2 ARG 66 - HB2 LEU 36 far 0 88 0 - 8.3-10.2 HG LEU 12 - HB2 LEU 36 far 0 61 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 1030 from cnoeabs.peaks (0.79, 1.46, 44.48 ppm; 3.44 A): 1 out of 8 assignments used, quality = 1.00: * QD2 LEU 36 + HB2 LEU 36 OK 100 100 100 100 2.2-2.5 3.1=100 QD1 ILE 11 - HB2 LEU 36 far 0 87 0 - 5.3-7.8 QG2 VAL 69 - HB2 LEU 36 far 0 99 0 - 6.1-7.7 HB3 LEU 55 - HB2 LEU 36 far 0 91 0 - 7.5-9.3 QG2 ILE 28 - HB2 LEU 36 far 0 99 0 - 7.7-9.9 QG1 VAL 29 - HB2 LEU 36 far 0 61 0 - 8.0-10.3 QD1 ILE 23 - HB2 LEU 36 far 0 65 0 - 8.9-11.0 QD2 LEU 109 - HB2 LEU 36 far 0 65 0 - 9.0-22.0 Violated in 0 structures by 0.00 A. Peak 1031 from cnoeabs.peaks (1.15, 1.46, 44.48 ppm; 3.58 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 36 + HB2 LEU 36 OK 100 100 100 100 2.3-3.2 3.1=100 HG LEU 51 - HB2 LEU 36 far 0 59 0 - 6.2-10.9 HG3 LYS 13 - HB2 LEU 36 far 0 100 0 - 6.5-10.0 HG2 LYS 13 - HB2 LEU 36 far 0 100 0 - 6.7-9.7 HB2 LEU 12 - HB2 LEU 36 far 0 75 0 - 8.4-9.6 HG3 ARG 66 - HB2 LEU 36 far 0 94 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 1032 from cnoeabs.peaks (7.82, 1.46, 44.48 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: * H THR 37 + HB2 LEU 36 OK 100 100 100 100 1.9-3.5 6449=100, 1040/1.8=82...(11) Violated in 0 structures by 0.00 A. Peak 1033 from cnoeabs.peaks (9.28, 1.75, 44.48 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 36 + HB3 LEU 36 OK 100 100 100 100 2.3-2.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 1034 from cnoeabs.peaks (4.71, 1.75, 44.48 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 36 + HB3 LEU 36 OK 100 100 100 100 2.5-3.0 3.0=100 HA LEU 12 - HB3 LEU 36 far 0 77 0 - 6.4-8.0 Violated in 0 structures by 0.00 A. Peak 1035 from cnoeabs.peaks (1.46, 1.75, 44.48 ppm; 3.00 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LEU 36 + HB3 LEU 36 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 11 - HB3 LEU 36 far 0 65 0 - 5.2-6.4 HD3 LYS 13 - HB3 LEU 36 far 0 92 0 - 6.6-9.9 HD2 LYS 13 - HB3 LEU 36 far 0 92 0 - 6.7-10.5 HG3 LYS 58 - HB3 LEU 36 far 0 99 0 - 6.7-8.5 QB ALA 57 - HB3 LEU 36 far 0 95 0 - 8.6-9.7 HB3 LEU 51 - HB3 LEU 36 far 0 84 0 - 8.7-10.7 HG LEU 70 - HB3 LEU 36 far 0 75 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 1036 from cnoeabs.peaks (1.75, 1.75, 44.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 36 + HB3 LEU 36 OK 100 100 - 100 Peak 1037 from cnoeabs.peaks (1.57, 1.75, 44.48 ppm; 3.42 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 36 + HB3 LEU 36 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 55 - HB3 LEU 36 far 0 61 0 - 6.5-9.1 HB3 LYS 58 - HB3 LEU 36 far 0 98 0 - 8.2-9.1 HB2 ARG 66 - HB3 LEU 36 far 0 88 0 - 8.6-9.7 HB3 LYS 13 - HB3 LEU 36 far 0 70 0 - 8.7-10.6 HG LEU 12 - HB3 LEU 36 far 0 61 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 1038 from cnoeabs.peaks (0.79, 1.75, 44.48 ppm; 3.41 A): 1 out of 8 assignments used, quality = 1.00: * QD2 LEU 36 + HB3 LEU 36 OK 100 100 100 100 2.2-2.5 3.1=100 QD1 ILE 11 - HB3 LEU 36 far 0 87 0 - 5.7-7.2 QG2 VAL 69 - HB3 LEU 36 far 0 99 0 - 6.1-7.6 HB3 LEU 55 - HB3 LEU 36 far 0 91 0 - 7.3-9.1 QG2 ILE 28 - HB3 LEU 36 far 0 99 0 - 7.8-9.3 QG1 VAL 29 - HB3 LEU 36 far 0 61 0 - 8.2-10.3 QD1 ILE 23 - HB3 LEU 36 far 0 65 0 - 8.7-10.8 QD2 LEU 109 - HB3 LEU 36 far 0 65 0 - 9.1-21.7 Violated in 0 structures by 0.00 A. Peak 1039 from cnoeabs.peaks (1.15, 1.75, 44.48 ppm; 3.65 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 36 + HB3 LEU 36 OK 100 100 100 100 2.3-3.2 3.1=100 HG LEU 51 - HB3 LEU 36 far 0 59 0 - 6.2-9.5 HG3 LYS 13 - HB3 LEU 36 far 0 100 0 - 6.2-10.6 HG2 LYS 13 - HB3 LEU 36 far 0 100 0 - 6.5-9.3 HB2 LEU 12 - HB3 LEU 36 far 0 75 0 - 8.0-9.6 HG3 ARG 66 - HB3 LEU 36 far 0 94 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 1040 from cnoeabs.peaks (7.82, 1.75, 44.48 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * H THR 37 + HB3 LEU 36 OK 100 100 100 100 1.9-3.4 6449/1.8=78, 6450=69...(13) Violated in 0 structures by 0.00 A. Peak 1041 from cnoeabs.peaks (9.28, 1.57, 27.00 ppm; 5.88 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 36 + HG LEU 36 OK 100 100 100 100 4.5-4.7 5.2=100 H LEU 36 - HG LEU 109 far 0 59 0 - 8.0-23.9 Violated in 0 structures by 0.00 A. Peak 1042 from cnoeabs.peaks (4.71, 1.57, 27.00 ppm; 4.29 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 36 + HG LEU 36 OK 100 100 100 100 2.9-3.2 3.7=100 HA LEU 12 + HG LEU 12 OK 31 31 100 100 2.9-3.2 3.7=100 HA ASN 108 - HG LEU 109 poor 20 43 50 91 5.0-7.4 10736/2.1=68, ~10735=37...(4) HA LEU 12 - HG LEU 36 far 0 77 0 - 8.0-9.1 HA TRP 16 - HG LEU 109 far 0 58 0 - 8.3-23.1 HA LEU 36 - HG LEU 109 far 0 59 0 - 9.6-26.5 Violated in 0 structures by 0.00 A. Peak 1043 from cnoeabs.peaks (1.46, 1.57, 27.00 ppm; 3.16 A): 2 out of 20 assignments used, quality = 1.00: * HB2 LEU 36 + HG LEU 36 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 109 + HG LEU 109 OK 50 50 100 100 2.3-2.9 3.0=100 HG3 LYS 58 - HG LEU 36 far 5 99 5 - 4.5-6.4 HD3 LYS 13 - HG LEU 12 far 0 40 0 - 4.9-7.6 HD3 LYS 13 - HG LEU 109 far 0 49 0 - 5.9-20.2 HD2 LYS 13 - HG LEU 109 far 0 49 0 - 5.9-19.0 HD2 LYS 13 - HG LEU 12 far 0 40 0 - 6.3-7.9 QB ALA 57 - HG LEU 36 far 0 95 0 - 6.4-7.3 QB ALA 47 - HG LEU 12 far 0 30 0 - 6.6-7.4 HB3 LEU 51 - HG LEU 12 far 0 34 0 - 6.9-8.2 HG13 ILE 11 - HG LEU 36 far 0 65 0 - 7.2-9.0 HG13 ILE 11 - HG LEU 12 far 0 25 0 - 7.6-8.4 HB3 LEU 51 - HG LEU 36 far 0 84 0 - 7.9-9.8 HG LEU 70 - HG LEU 12 far 0 30 0 - 8.2-9.8 HB ILE 77 - HG LEU 12 far 0 48 0 - 8.4-9.1 HD3 LYS 13 - HG LEU 36 far 0 92 0 - 8.8-12.2 HD2 LYS 13 - HG LEU 36 far 0 92 0 - 9.0-12.3 HG LEU 70 - HG LEU 36 far 0 75 0 - 9.4-11.2 HG13 ILE 11 - HG LEU 109 far 0 32 0 - 9.5-24.3 HB2 LEU 36 - HG LEU 12 far 0 48 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 1044 from cnoeabs.peaks (1.75, 1.57, 27.00 ppm; 3.40 A): 3 out of 11 assignments used, quality = 1.00: * HB3 LEU 36 + HG LEU 36 OK 100 100 100 100 2.3-3.0 3.0=100 HB ILE 23 + HG LEU 12 OK 29 33 100 89 3.1-3.7 8777/2.1=37...(21) HB VAL 25 + HG LEU 36 OK 27 59 50 92 4.1-5.7 2.1/8944=37...(18) HB3 PRO 35 - HG LEU 109 far 3 56 5 - 4.6-22.0 HG LEU 55 - HG LEU 36 far 0 100 0 - 5.0-6.2 HG12 ILE 23 - HG LEU 12 far 0 34 0 - 5.4-6.2 HB VAL 25 - HG LEU 12 far 0 22 0 - 6.0-7.9 HB3 ARG 66 - HG LEU 36 far 0 73 0 - 7.1-10.9 HB3 PRO 35 - HG LEU 36 far 0 99 0 - 7.2-8.4 HB3 LEU 36 - HG LEU 12 far 0 48 0 - 9.1-11.2 HG LEU 55 - HG LEU 12 far 0 48 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 1045 from cnoeabs.peaks (1.57, 1.57, 27.00 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 36 + HG LEU 36 OK 100 100 - 100 HG LEU 109 + HG LEU 109 OK 37 37 - 100 HG LEU 12 + HG LEU 12 OK 23 23 - 100 Peak 1046 from cnoeabs.peaks (0.79, 1.57, 27.00 ppm; 3.51 A): 4 out of 16 assignments used, quality = 1.00: * QD2 LEU 36 + HG LEU 36 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 23 + HG LEU 12 OK 41 44 100 92 3.3-4.2 ~8777=25, 8931=23...(22) QD2 LEU 109 + HG LEU 109 OK 32 32 100 100 2.1-2.1 2.1=100 QD1 ILE 23 + HG LEU 12 OK 22 25 100 88 4.0-4.7 188/2.1=23, 8546/2.1=23...(21) QG2 VAL 69 - HG LEU 12 far 0 45 0 - 5.4-6.3 HB3 LEU 55 - HG LEU 36 far 0 91 0 - 6.0-7.5 QD1 ILE 11 - HG LEU 109 far 0 45 0 - 6.0-19.6 QG2 VAL 69 - HG LEU 36 far 0 99 0 - 6.1-7.6 QD1 ILE 11 - HG LEU 12 far 0 36 0 - 7.4-7.7 QG2 ILE 28 - HG LEU 109 far 0 57 0 - 7.6-23.9 QD1 ILE 11 - HG LEU 36 far 0 87 0 - 7.7-9.5 QD2 LEU 36 - HG LEU 12 far 0 48 0 - 8.2-9.4 QD1 ILE 23 - HG LEU 36 far 0 65 0 - 9.3-10.5 QG2 ILE 90 - HG LEU 12 far 0 46 0 - 9.4-17.7 QG1 VAL 29 - HG LEU 36 far 0 61 0 - 9.8-10.6 QG2 ILE 28 - HG LEU 36 far 0 99 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 1047 from cnoeabs.peaks (1.15, 1.57, 27.00 ppm; 3.33 A): 2 out of 14 assignments used, quality = 1.00: * QD1 LEU 36 + HG LEU 36 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 12 + HG LEU 12 OK 30 30 100 100 2.9-3.0 3.0=100 HB VAL 14 - HG LEU 12 poor 17 34 50 - 4.5-5.4 HG2 LYS 13 - HG LEU 12 far 0 48 0 - 5.1-6.2 HG3 LYS 13 - HG LEU 12 far 0 48 0 - 5.6-6.8 HG LEU 51 - HG LEU 12 far 0 22 0 - 6.4-8.4 HG LEU 51 - HG LEU 36 far 0 59 0 - 6.5-9.1 HG2 LYS 13 - HG LEU 109 far 0 59 0 - 7.5-20.6 HG3 LYS 13 - HG LEU 109 far 0 59 0 - 8.0-20.3 HG3 ARG 66 - HG LEU 36 far 0 94 0 - 8.3-10.9 HG3 LYS 13 - HG LEU 36 far 0 100 0 - 8.5-12.4 HG2 LYS 13 - HG LEU 36 far 0 100 0 - 8.7-11.2 HB2 LEU 12 - HG LEU 36 far 0 75 0 - 9.2-10.4 QD1 LEU 36 - HG LEU 109 far 0 59 0 - 9.9-24.1 Violated in 0 structures by 0.00 A. Peak 1048 from cnoeabs.peaks (7.82, 1.57, 27.00 ppm; 5.09 A): 1 out of 4 assignments used, quality = 1.00: * H THR 37 + HG LEU 36 OK 100 100 100 100 3.1-4.0 6451=100, 1064/2.1=94...(12) H THR 37 - HG LEU 109 far 0 59 0 - 8.8-25.3 H THR 37 - HG LEU 12 far 0 48 0 - 9.2-10.0 H ARG 66 - HG LEU 36 far 0 98 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 1049 from cnoeabs.peaks (9.28, 0.79, 25.52 ppm; 5.02 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 36 + QD2 LEU 36 OK 100 100 100 100 4.2-4.5 4.7=100 Violated in 0 structures by 0.00 A. Peak 1050 from cnoeabs.peaks (4.71, 0.79, 25.52 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 36 + QD2 LEU 36 OK 100 100 100 100 3.7-3.9 1058/2.1=88, 1022=86...(9) HA LEU 12 - QD2 LEU 36 far 0 77 0 - 5.9-6.9 Violated in 20 structures by 0.18 A. Peak 1051 from cnoeabs.peaks (1.46, 0.79, 25.52 ppm; 3.16 A): 2 out of 9 assignments used, quality = 1.00: * HB2 LEU 36 + QD2 LEU 36 OK 100 100 100 100 2.2-2.5 3.1=100 HG3 LYS 58 + QD2 LEU 36 OK 24 99 25 98 3.5-5.7 3.0/10874=43...(17) HG13 ILE 11 - QD2 LEU 36 far 3 65 5 - 4.6-6.4 QB ALA 57 - QD2 LEU 36 far 0 95 0 - 6.0-6.7 HB3 LEU 51 - QD2 LEU 36 far 0 84 0 - 6.1-8.5 HG LEU 70 - QD2 LEU 36 far 0 75 0 - 6.7-8.0 HD3 LYS 13 - QD2 LEU 36 far 0 92 0 - 6.9-9.7 HD2 LYS 13 - QD2 LEU 36 far 0 92 0 - 7.2-10.1 QB ALA 47 - QD2 LEU 36 far 0 75 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 1052 from cnoeabs.peaks (1.75, 0.79, 25.52 ppm; 2.98 A): 3 out of 7 assignments used, quality = 1.00: * HB3 LEU 36 + QD2 LEU 36 OK 99 100 100 99 2.2-2.5 3.1=87, 1060/2.1=60...(20) HG LEU 55 + QD2 LEU 36 OK 82 100 95 86 3.4-4.9 2.1/8248=38, ~8250=19...(17) HB VAL 25 + QD2 LEU 36 OK 55 59 100 93 3.3-4.4 2.1/8247=35, ~8944=25...(22) HB3 ARG 66 - QD2 LEU 36 far 0 73 0 - 4.9-7.6 HB3 PRO 35 - QD2 LEU 36 far 0 99 0 - 7.0-7.7 HG12 ILE 23 - QD2 LEU 36 far 0 84 0 - 9.1-10.0 HB ILE 23 - QD2 LEU 36 far 0 81 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 1053 from cnoeabs.peaks (1.57, 0.79, 25.52 ppm; 3.00 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 36 + QD2 LEU 36 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 55 + QD2 LEU 36 OK 37 61 75 80 3.0-5.7 3.1/8248=28, 3.0/9162=21...(18) HB3 LYS 58 - QD2 LEU 36 far 0 98 0 - 4.6-5.7 HB2 ARG 66 - QD2 LEU 36 far 0 88 0 - 4.9-6.1 QB ALA 62 - QD2 LEU 36 far 0 99 0 - 6.8-7.6 HG LEU 12 - QD2 LEU 36 far 0 61 0 - 8.2-9.4 HB3 LYS 13 - QD2 LEU 36 far 0 70 0 - 8.2-10.0 HG13 ILE 67 - QD2 LEU 36 far 0 73 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 1054 from cnoeabs.peaks (0.79, 0.79, 25.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 36 + QD2 LEU 36 OK 100 100 - 100 Peak 1055 from cnoeabs.peaks (1.15, 0.79, 25.52 ppm; 2.51 A): 1 out of 8 assignments used, quality = 1.00: * QD1 LEU 36 + QD2 LEU 36 OK 100 100 100 100 1.9-2.1 2.1=100 HG LEU 51 - QD2 LEU 36 far 0 59 0 - 5.1-7.1 HG3 ARG 66 - QD2 LEU 36 far 0 94 0 - 5.5-7.8 HB2 LEU 12 - QD2 LEU 36 far 0 75 0 - 6.6-7.7 HG2 LYS 13 - QD2 LEU 36 far 0 100 0 - 6.9-8.9 HG3 LYS 13 - QD2 LEU 36 far 0 100 0 - 7.0-10.0 QG2 THR 5 - QD2 LEU 36 far 0 96 0 - 7.5-13.9 HD3 LYS 52 - QD2 LEU 36 far 0 99 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 1056 from cnoeabs.peaks (7.82, 0.79, 25.52 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * H THR 37 + QD2 LEU 36 OK 100 100 100 100 3.6-4.4 6452=95, 1064/2.1=77...(15) H ARG 66 - QD2 LEU 36 far 0 98 0 - 6.4-7.4 Violated in 1 structures by 0.01 A. Peak 1057 from cnoeabs.peaks (9.28, 1.15, 24.55 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 36 + QD1 LEU 36 OK 100 100 100 100 3.8-4.2 3.0/1058=94, 4.7=93...(13) Violated in 0 structures by 0.00 A. Peak 1058 from cnoeabs.peaks (4.71, 1.15, 24.55 ppm; 2.76 A): 1 out of 2 assignments used, quality = 0.96: * HA LEU 36 + QD1 LEU 36 OK 96 100 100 96 1.9-2.2 1023=73, 3.0/1060=39...(9) HA LEU 12 - QD1 LEU 36 far 0 77 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 1059 from cnoeabs.peaks (1.46, 1.15, 24.55 ppm; 2.84 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LEU 36 + QD1 LEU 36 OK 99 100 100 99 2.3-3.2 3.1=74, 1.8/1060=60...(20) HG3 LYS 58 + QD1 LEU 36 OK 91 99 95 97 3.3-4.4 3.0/10873=42...(17) QB ALA 57 - QD1 LEU 36 far 0 95 0 - 5.7-6.6 HG13 ILE 11 - QD1 LEU 36 far 0 65 0 - 6.3-7.6 HB3 LEU 51 - QD1 LEU 36 far 0 84 0 - 8.4-10.1 HD2 LYS 13 - QD1 LEU 36 far 0 92 0 - 8.5-11.1 HD3 LYS 13 - QD1 LEU 36 far 0 92 0 - 8.6-10.7 HG LEU 70 - QD1 LEU 36 far 0 75 0 - 9.0-10.5 Violated in 9 structures by 0.10 A. Peak 1060 from cnoeabs.peaks (1.75, 1.15, 24.55 ppm; 3.05 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 36 + QD1 LEU 36 OK 100 100 100 100 2.3-3.2 3.1=93, 3.0/1058=53...(21) HB VAL 25 - QD1 LEU 36 far 0 59 0 - 5.2-6.6 HG LEU 55 - QD1 LEU 36 far 0 100 0 - 5.6-6.6 HB3 PRO 35 - QD1 LEU 36 far 0 99 0 - 5.7-6.8 HB3 ARG 66 - QD1 LEU 36 far 0 73 0 - 6.6-9.7 Violated in 11 structures by 0.07 A. Peak 1061 from cnoeabs.peaks (1.57, 1.15, 24.55 ppm; 2.65 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 36 + QD1 LEU 36 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 55 - QD1 LEU 36 far 3 61 5 - 4.0-7.2 HB3 LYS 58 - QD1 LEU 36 far 0 98 0 - 4.3-5.3 HB2 ARG 66 - QD1 LEU 36 far 0 88 0 - 6.7-8.2 QB ALA 62 - QD1 LEU 36 far 0 99 0 - 7.7-8.4 HB3 LYS 13 - QD1 LEU 36 far 0 70 0 - 9.8-11.1 HG LEU 109 - QD1 LEU 36 far 0 75 0 - 9.9-24.1 Violated in 0 structures by 0.00 A. Peak 1062 from cnoeabs.peaks (0.79, 1.15, 24.55 ppm; 2.40 A): 1 out of 9 assignments used, quality = 1.00: * QD2 LEU 36 + QD1 LEU 36 OK 100 100 100 100 1.9-2.1 2.1=100 HB3 LEU 55 - QD1 LEU 36 far 0 91 0 - 5.2-7.0 QG2 VAL 69 - QD1 LEU 36 far 0 99 0 - 6.2-7.1 QD1 ILE 11 - QD1 LEU 36 far 0 87 0 - 6.4-7.8 QG1 VAL 29 - QD1 LEU 36 far 0 61 0 - 6.5-7.4 QG2 ILE 28 - QD1 LEU 36 far 0 99 0 - 7.4-7.9 QD2 LEU 109 - QD1 LEU 36 far 0 65 0 - 8.8-19.7 QD1 ILE 67 - QD1 LEU 36 far 0 99 0 - 9.0-10.9 QD1 ILE 23 - QD1 LEU 36 far 0 65 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 1063 from cnoeabs.peaks (1.15, 1.15, 24.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 36 + QD1 LEU 36 OK 100 100 - 100 Peak 1064 from cnoeabs.peaks (7.82, 1.15, 24.55 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * H THR 37 + QD1 LEU 36 OK 100 100 100 100 4.1-4.4 3.6/1058=72, 6451/2.1=68...(13) H ARG 66 - QD1 LEU 36 far 0 98 0 - 7.9-9.2 Violated in 20 structures by 0.18 A. Peak 1065 from cnoeabs.peaks (7.82, 4.88, 59.08 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: * H THR 37 + HA THR 37 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1066 from cnoeabs.peaks (4.88, 4.88, 59.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 37 + HA THR 37 OK 100 100 - 100 Peak 1067 from cnoeabs.peaks (4.59, 4.88, 59.08 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: * HB THR 37 + HA THR 37 OK 100 100 100 100 2.3-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 1068 from cnoeabs.peaks (1.00, 4.88, 59.08 ppm; 3.45 A): 2 out of 3 assignments used, quality = 1.00: * QG2 THR 37 + HA THR 37 OK 100 100 100 100 2.4-2.6 3.2=100 QG1 VAL 25 + HA THR 37 OK 39 90 50 87 3.8-6.6 6456/3.0=26, ~8970=21...(16) HB3 GLN 50 - HA THR 37 far 0 71 0 - 7.6-9.9 Violated in 0 structures by 0.00 A. Peak 1071 from cnoeabs.peaks (4.88, 4.59, 72.20 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 37 + HB THR 37 OK 100 100 100 100 2.3-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 1072 from cnoeabs.peaks (4.59, 4.59, 72.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 37 + HB THR 37 OK 100 100 - 100 Peak 1073 from cnoeabs.peaks (1.00, 4.59, 72.20 ppm; 3.34 A): 2 out of 3 assignments used, quality = 1.00: * QG2 THR 37 + HB THR 37 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 25 + HB THR 37 OK 51 90 65 88 3.5-6.0 4.0/9172=22, 2.1/9193=20...(18) HB3 GLN 50 - HB THR 37 far 0 71 0 - 5.4-7.7 Violated in 0 structures by 0.00 A. Peak 1074 from cnoeabs.peaks (8.28, 4.59, 72.20 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * H SER 38 + HB THR 37 OK 100 100 100 100 2.0-3.2 6461=100, 1079/2.1=63...(10) Violated in 0 structures by 0.00 A. Peak 1075 from cnoeabs.peaks (7.82, 1.00, 19.20 ppm; 3.46 A): 1 out of 4 assignments used, quality = 0.99: * H THR 37 + QG2 THR 37 OK 99 100 100 99 2.3-2.8 4.1=61, 3.0/1076=60...(14) H ARG 66 - QG2 THR 37 far 0 98 0 - 8.4-9.6 HE22 GLN 49 - QG2 THR 37 far 0 97 0 - 8.9-10.9 H ALA 47 - QG2 THR 37 far 0 59 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 1076 from cnoeabs.peaks (4.88, 1.00, 19.20 ppm; 3.13 A): 1 out of 1 assignment used, quality = 0.98: * HA THR 37 + QG2 THR 37 OK 98 100 100 98 2.4-2.6 3.2=93, 3.0/1075=44...(7) Violated in 0 structures by 0.00 A. Peak 1077 from cnoeabs.peaks (4.59, 1.00, 19.20 ppm; 3.13 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 37 + QG2 THR 37 OK 100 100 100 100 2.1-2.1 2.1=100 HA ILE 11 - QG2 THR 37 far 0 90 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 1078 from cnoeabs.peaks (1.00, 1.00, 19.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 37 + QG2 THR 37 OK 100 100 - 100 Peak 1079 from cnoeabs.peaks (8.28, 1.00, 19.20 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * H SER 38 + QG2 THR 37 OK 100 100 100 100 3.6-4.1 4.0=96, 1074/2.1=75...(11) Violated in 2 structures by 0.01 A. Peak 1080 from cnoeabs.peaks (8.28, 4.24, 57.30 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * H SER 38 + HA SER 38 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1081 from cnoeabs.peaks (4.24, 4.24, 57.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 38 + HA SER 38 OK 100 100 - 100 Peak 1082 from cnoeabs.peaks (3.49, 4.24, 57.30 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 38 + HA SER 38 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 51 - HA SER 38 far 0 93 0 - 7.8-9.8 Violated in 0 structures by 0.00 A. Peak 1083 from cnoeabs.peaks (3.70, 4.24, 57.30 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * HB3 SER 38 + HA SER 38 OK 100 100 100 100 2.3-2.4 3.0=100 HD2 PRO 35 - HA SER 38 far 0 100 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 1084 from cnoeabs.peaks (7.71, 4.24, 57.30 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.99: * H TYR 39 + HA SER 38 OK 99 100 100 99 2.4-3.5 3.6=99 H LEU 51 - HA SER 38 far 0 96 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 1085 from cnoeabs.peaks (8.28, 3.49, 63.43 ppm; 3.37 A): 1 out of 1 assignment used, quality = 0.99: * H SER 38 + HB2 SER 38 OK 99 100 100 99 2.3-2.5 6464=74, 1090/1.8=71...(9) Violated in 0 structures by 0.00 A. Peak 1086 from cnoeabs.peaks (4.24, 3.49, 63.43 ppm; 3.24 A): 1 out of 5 assignments used, quality = 1.00: * HA SER 38 + HB2 SER 38 OK 100 100 100 100 3.0-3.0 3.0=100 HA ALA 24 - HB2 SER 38 far 0 98 0 - 5.9-6.8 HA ALA 47 - HA PRO 43 far 0 52 0 - 6.5-7.6 HA LEU 109 - HB2 SER 38 far 0 92 0 - 8.6-24.0 HA ALA 47 - HB2 SER 38 far 0 98 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 1087 from cnoeabs.peaks (3.49, 3.49, 63.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 SER 38 + HB2 SER 38 OK 100 100 - 100 HA PRO 43 + HA PRO 43 OK 39 39 - 100 Peak 1088 from cnoeabs.peaks (3.70, 3.49, 63.43 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HB3 SER 38 + HB2 SER 38 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLN 50 - HB2 SER 38 far 0 100 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 1089 from cnoeabs.peaks (7.71, 3.49, 63.43 ppm; 3.48 A): 1 out of 3 assignments used, quality = 0.98: * H TYR 39 + HB2 SER 38 OK 98 100 100 98 1.9-3.8 1094/1.8=77, 6470=67...(6) H LEU 51 - HB2 SER 38 far 0 96 0 - 9.2-10.8 H LEU 51 - HA PRO 43 far 0 49 0 - 9.3-11.2 Violated in 16 structures by 0.16 A. Peak 1090 from cnoeabs.peaks (8.28, 3.70, 63.43 ppm; 3.38 A): 1 out of 1 assignment used, quality = 0.99: * H SER 38 + HB3 SER 38 OK 99 100 100 99 2.6-3.3 1085/1.8=71, 3.9=64...(7) Violated in 0 structures by 0.00 A. Peak 1091 from cnoeabs.peaks (4.24, 3.70, 63.43 ppm; 3.00 A): 1 out of 3 assignments used, quality = 0.99: * HA SER 38 + HB3 SER 38 OK 99 100 100 99 2.3-2.4 3.0=97, 3.0/1090=42...(8) HA ALA 24 - HB3 SER 38 far 0 98 0 - 6.4-7.9 HA LEU 109 - HB3 SER 38 far 0 92 0 - 7.6-23.0 Violated in 0 structures by 0.00 A. Peak 1092 from cnoeabs.peaks (3.49, 3.70, 63.43 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 38 + HB3 SER 38 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 51 - HB3 SER 38 far 0 93 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 1093 from cnoeabs.peaks (3.70, 3.70, 63.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 38 + HB3 SER 38 OK 100 100 - 100 Peak 1094 from cnoeabs.peaks (7.71, 3.70, 63.43 ppm; 3.31 A): 1 out of 1 assignment used, quality = 0.96: * H TYR 39 + HB3 SER 38 OK 96 100 100 96 3.4-3.6 6471=71, 1089/1.8=66...(4) Violated in 20 structures by 0.22 A. Peak 1095 from cnoeabs.peaks (7.71, 4.52, 58.40 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 39 + HA TYR 39 OK 100 100 100 100 2.8-2.9 3.0=100 H LEU 51 - HA TYR 39 far 0 96 0 - 7.4-9.1 Violated in 0 structures by 0.00 A. Peak 1096 from cnoeabs.peaks (4.52, 4.52, 58.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA TYR 39 + HA TYR 39 OK 100 100 - 100 HA SER 4 + HA SER 4 OK 24 24 - 100 Peak 1097 from cnoeabs.peaks (2.03, 4.52, 58.40 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TYR 39 + HA TYR 39 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLN 50 - HA TYR 39 far 0 99 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 1098 from cnoeabs.peaks (2.51, 4.52, 58.40 ppm; 4.47 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 39 + HA TYR 39 OK 100 100 100 100 2.3-2.7 3.0=100 HE3 LYS 13 - HA TYR 39 far 4 85 5 - 5.3-9.7 Violated in 0 structures by 0.00 A. Peak 1099 from cnoeabs.peaks (6.60, 4.52, 58.40 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 39 + HA TYR 39 OK 100 100 100 100 2.4-3.7 3.7=100 Violated in 0 structures by 0.00 A. Peak 1100 from cnoeabs.peaks (6.35, 4.52, 58.40 ppm; 5.27 A): 1 out of 2 assignments used, quality = 0.97: * QE TYR 39 + HA TYR 39 OK 97 100 100 97 4.3-5.7 5.7=81, 8972/9199=63...(4) HE21 GLN 50 - HA TYR 39 far 0 88 0 - 8.3-11.9 Violated in 15 structures by 0.24 A. Peak 1101 from cnoeabs.peaks (9.07, 4.52, 58.40 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 40 + HA TYR 39 OK 100 100 100 100 2.1-2.4 6480=100, 8279/9199=38...(9) Violated in 0 structures by 0.00 A. Peak 1102 from cnoeabs.peaks (7.71, 2.03, 39.77 ppm; 4.94 A): 1 out of 3 assignments used, quality = 1.00: * H TYR 39 + HB2 TYR 39 OK 100 100 100 100 2.3-3.6 4.0=100 HE3 TRP 16 - HB2 TYR 39 far 0 75 0 - 8.9-13.1 H LEU 51 - HB2 TYR 39 far 0 96 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 1103 from cnoeabs.peaks (4.52, 2.03, 39.77 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 39 + HB2 TYR 39 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1104 from cnoeabs.peaks (2.03, 2.03, 39.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 39 + HB2 TYR 39 OK 100 100 - 100 Peak 1105 from cnoeabs.peaks (2.51, 2.03, 39.77 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 39 + HB2 TYR 39 OK 100 100 100 100 1.8-1.8 1.8=100 HE3 LYS 13 - HB2 TYR 39 far 0 85 0 - 5.7-11.3 Violated in 0 structures by 0.00 A. Peak 1106 from cnoeabs.peaks (6.60, 2.03, 39.77 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 39 + HB2 TYR 39 OK 100 100 100 100 2.3-2.8 2.5=100 Violated in 0 structures by 0.00 A. Peak 1108 from cnoeabs.peaks (9.07, 2.03, 39.77 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 40 + HB2 TYR 39 OK 100 100 100 100 3.3-4.4 4.6=100 Violated in 0 structures by 0.00 A. Peak 1109 from cnoeabs.peaks (7.71, 2.51, 39.77 ppm; 4.98 A): 2 out of 4 assignments used, quality = 1.00: * H TYR 39 + HB3 TYR 39 OK 100 100 100 100 2.1-4.1 4.0=100 H LEU 51 + HB2 ASP 53 OK 51 71 90 80 4.7-6.6 6658/4.0=64, 3.6/1602=41 HE3 TRP 16 - HB3 TYR 39 far 0 75 0 - 9.0-12.2 H LEU 51 - HB3 TYR 39 far 0 96 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 1110 from cnoeabs.peaks (4.52, 2.51, 39.77 ppm; 5.35 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 39 + HB3 TYR 39 OK 100 100 100 100 2.3-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 1111 from cnoeabs.peaks (2.03, 2.51, 39.77 ppm; 3.98 A): 1 out of 5 assignments used, quality = 1.00: * HB2 TYR 39 + HB3 TYR 39 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 50 - HB2 ASP 53 poor 19 76 25 - 5.1-7.1 HB2 GLN 49 - HB2 ASP 53 far 3 59 5 - 4.8-7.9 HG3 GLN 50 - HB3 TYR 39 far 0 99 0 - 9.9-11.9 QE MET 92 - HB3 TYR 39 far 0 100 0 - 9.9-19.3 Violated in 0 structures by 0.00 A. Peak 1112 from cnoeabs.peaks (2.51, 2.51, 39.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 TYR 39 + HB3 TYR 39 OK 100 100 - 100 HB2 ASP 53 + HB2 ASP 53 OK 55 55 - 100 Peak 1113 from cnoeabs.peaks (6.60, 2.51, 39.77 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 39 + HB3 TYR 39 OK 100 100 100 100 2.3-2.7 2.5=100 Violated in 0 structures by 0.00 A. Peak 1116 from cnoeabs.peaks (9.07, 5.03, 56.49 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 40 + HA PHE 40 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1117 from cnoeabs.peaks (5.03, 5.03, 56.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 40 + HA PHE 40 OK 100 100 - 100 Peak 1118 from cnoeabs.peaks (2.66, 5.03, 56.49 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 40 + HA PHE 40 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1119 from cnoeabs.peaks (3.40, 5.03, 56.49 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 40 + HA PHE 40 OK 100 100 100 100 2.3-2.6 3.0=100 HB3 TRP 48 - HA PHE 40 far 0 100 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 1120 from cnoeabs.peaks (7.13, 5.03, 56.49 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 40 + HA PHE 40 OK 100 100 100 100 2.0-2.9 3.7=100 HZ PHE 40 - HA PHE 40 far 0 61 0 - 5.8-6.3 Violated in 0 structures by 0.00 A. Peak 1123 from cnoeabs.peaks (9.31, 5.03, 56.49 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 41 + HA PHE 40 OK 100 100 100 100 2.1-2.3 6494=100, 6496/3.0=40...(6) H TRP 42 - HA PHE 40 far 0 100 0 - 6.1-6.4 Violated in 0 structures by 0.00 A. Peak 1124 from cnoeabs.peaks (9.07, 2.66, 41.01 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 40 + HB2 PHE 40 OK 100 100 100 100 2.4-3.0 4.1=100 Violated in 0 structures by 0.00 A. Peak 1125 from cnoeabs.peaks (5.03, 2.66, 41.01 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 40 + HB2 PHE 40 OK 100 100 100 100 3.0-3.0 3.0=100 HA GLN 27 - HB3 ASP 65 far 0 89 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 1126 from cnoeabs.peaks (2.66, 2.66, 41.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 PHE 40 + HB2 PHE 40 OK 100 100 - 100 HB3 ASP 65 + HB3 ASP 65 OK 86 86 - 100 HB2 ASP 82 + HB2 ASP 82 OK 80 80 - 100 Peak 1127 from cnoeabs.peaks (3.40, 2.66, 41.01 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PHE 40 + HB2 PHE 40 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 TRP 48 - HB2 PHE 40 far 0 100 0 - 6.9-8.0 HA ILE 77 - HB2 ASP 82 far 0 88 0 - 8.3-9.9 HA ILE 77 - HB2 PHE 40 far 0 100 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 1128 from cnoeabs.peaks (7.13, 2.66, 41.01 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 40 + HB2 PHE 40 OK 100 100 100 100 2.3-2.4 2.5=100 HZ PHE 40 - HB2 PHE 40 far 0 61 0 - 5.8-5.8 Violated in 0 structures by 0.00 A. Peak 1131 from cnoeabs.peaks (9.31, 2.66, 41.01 ppm; 5.18 A): 3 out of 3 assignments used, quality = 1.00: * H PHE 41 + HB2 PHE 40 OK 100 100 100 100 3.6-4.4 4.5=100 H TRP 42 + HB2 PHE 40 OK 72 100 100 72 6.1-6.7 8314/8307=39...(4) H ALA 62 + HB3 ASP 65 OK 59 59 100 100 2.3-3.0 2.9/8390=90, 9653=73...(11) Violated in 0 structures by 0.00 A. Peak 1132 from cnoeabs.peaks (9.07, 3.40, 41.01 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 40 + HB3 PHE 40 OK 100 100 100 100 3.6-3.9 4.1=100 Violated in 0 structures by 0.00 A. Peak 1133 from cnoeabs.peaks (5.03, 3.40, 41.01 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 40 + HB3 PHE 40 OK 100 100 100 100 2.3-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 1134 from cnoeabs.peaks (2.66, 3.40, 41.01 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 40 + HB3 PHE 40 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1135 from cnoeabs.peaks (3.40, 3.40, 41.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 40 + HB3 PHE 40 OK 100 100 - 100 Peak 1136 from cnoeabs.peaks (7.13, 3.40, 41.01 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 40 + HB3 PHE 40 OK 100 100 100 100 2.4-2.7 2.5=100 HZ PHE 40 - HB3 PHE 40 far 0 61 0 - 5.8-5.8 Violated in 0 structures by 0.00 A. Peak 1139 from cnoeabs.peaks (9.31, 3.40, 41.01 ppm; 5.34 A): 2 out of 2 assignments used, quality = 1.00: * H PHE 41 + HB3 PHE 40 OK 100 100 100 100 2.7-3.7 4.5=100 H TRP 42 + HB3 PHE 40 OK 89 100 100 89 5.8-6.5 4.6/6496=65...(5) Violated in 0 structures by 0.00 A. Peak 1140 from cnoeabs.peaks (9.31, 4.61, 58.38 ppm; 3.37 A): 2 out of 2 assignments used, quality = 1.00: * H PHE 41 + HA PHE 41 OK 100 100 100 100 2.9-2.9 3.0=100 H TRP 42 + HA PHE 41 OK 98 100 100 99 2.2-2.3 6509=96, 9236/8132=29...(8) Violated in 0 structures by 0.00 A. Peak 1141 from cnoeabs.peaks (4.61, 4.61, 58.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 41 + HA PHE 41 OK 100 100 - 100 Peak 1142 from cnoeabs.peaks (2.38, 4.61, 58.38 ppm; 5.11 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PHE 41 + HA PHE 41 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 17 - HA PHE 41 poor 12 91 35 36 5.9-7.4 5568/3.7=26, ~477=13 HG2 GLN 50 - HA PHE 41 far 0 100 0 - 7.0-10.7 Violated in 0 structures by 0.00 A. Peak 1143 from cnoeabs.peaks (3.03, 4.61, 58.38 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 41 + HA PHE 41 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1146 from cnoeabs.peaks (6.90, 4.61, 58.38 ppm; 4.58 A): 1 out of 4 assignments used, quality = 1.00: * QD PHE 41 + HA PHE 41 OK 100 100 100 100 2.0-3.6 3.7=100 H LEU 17 - HA PHE 41 far 0 88 0 - 6.7-8.9 HE22 GLN 19 - HA PHE 41 far 0 63 0 - 7.3-15.0 HH2 TRP 80 - HA PHE 41 far 0 88 0 - 8.6-11.1 Violated in 0 structures by 0.00 A. Peak 1147 from cnoeabs.peaks (9.30, 4.61, 58.38 ppm; 3.37 A): 2 out of 2 assignments used, quality = 1.00: H PHE 41 + HA PHE 41 OK 100 100 100 100 2.9-2.9 3.0=100 * H TRP 42 + HA PHE 41 OK 99 100 100 99 2.2-2.3 6509=96, 9236/8132=30...(8) Violated in 0 structures by 0.00 A. Peak 1148 from cnoeabs.peaks (9.31, 2.38, 42.10 ppm; 4.53 A): 2 out of 2 assignments used, quality = 1.00: * H PHE 41 + HB2 PHE 41 OK 100 100 100 100 2.1-3.6 4.0=100 H TRP 42 + HB2 PHE 41 OK 99 100 100 100 2.7-4.3 4.6=93, 6509/3.0=82...(8) Violated in 0 structures by 0.00 A. Peak 1149 from cnoeabs.peaks (4.61, 2.38, 42.10 ppm; 5.39 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 41 + HB2 PHE 41 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1150 from cnoeabs.peaks (2.38, 2.38, 42.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 41 + HB2 PHE 41 OK 100 100 - 100 Peak 1151 from cnoeabs.peaks (3.03, 2.38, 42.10 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 41 + HB2 PHE 41 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1152 from cnoeabs.peaks (6.90, 2.38, 42.10 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: * QD PHE 41 + HB2 PHE 41 OK 100 100 100 100 2.3-2.7 2.5=100 H LEU 17 - HB2 PHE 41 far 4 88 5 - 5.6-11.2 HE22 GLN 19 - HB2 PHE 41 far 0 63 0 - 5.8-15.9 HH2 TRP 80 - HB2 PHE 41 far 0 88 0 - 9.0-13.1 Violated in 0 structures by 0.00 A. Peak 1155 from cnoeabs.peaks (9.30, 2.38, 42.10 ppm; 4.53 A): 2 out of 2 assignments used, quality = 1.00: * H TRP 42 + HB2 PHE 41 OK 100 100 100 100 2.7-4.3 4.6=93, 6509/3.0=82...(8) H PHE 41 + HB2 PHE 41 OK 100 100 100 100 2.1-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 1156 from cnoeabs.peaks (9.31, 3.03, 42.10 ppm; 4.38 A): 2 out of 4 assignments used, quality = 1.00: * H PHE 41 + HB3 PHE 41 OK 100 100 100 100 2.1-3.6 4.0=100 H TRP 42 + HB3 PHE 41 OK 99 100 100 99 2.7-4.3 4.6=84, 6509/3.0=79...(8) H LEU 36 - HE3 LYS 58 far 0 51 0 - 6.5-8.1 H ALA 62 - HE3 LYS 58 far 0 50 0 - 7.8-9.6 Violated in 0 structures by 0.00 A. Peak 1157 from cnoeabs.peaks (4.61, 3.03, 42.10 ppm; 5.34 A): 2 out of 2 assignments used, quality = 1.00: * HA PHE 41 + HB3 PHE 41 OK 100 100 100 100 2.6-3.0 3.0=100 HB THR 37 + HE3 LYS 58 OK 44 64 70 99 5.6-8.7 2.1/9186=83, ~9557=80...(6) Violated in 0 structures by 0.00 A. Peak 1158 from cnoeabs.peaks (2.38, 3.03, 42.10 ppm; 4.00 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PHE 41 + HB3 PHE 41 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 17 - HB3 PHE 41 far 5 91 5 - 4.8-9.7 HG2 GLU 54 - HE3 LYS 58 far 0 42 0 - 6.0-8.3 HG2 GLN 50 - HB3 PHE 41 far 0 100 0 - 7.2-10.3 HG2 GLU 56 - HE3 LYS 58 far 0 78 0 - 8.1-10.9 Violated in 0 structures by 0.00 A. Peak 1159 from cnoeabs.peaks (3.03, 3.03, 42.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 41 + HB3 PHE 41 OK 100 100 - 100 HE3 LYS 58 + HE3 LYS 58 OK 61 61 - 100 Peak 1160 from cnoeabs.peaks (6.90, 3.03, 42.10 ppm; 4.41 A): 1 out of 5 assignments used, quality = 1.00: * QD PHE 41 + HB3 PHE 41 OK 100 100 100 100 2.3-2.7 2.5=100 H LEU 17 - HB3 PHE 41 far 0 88 0 - 6.4-11.5 H TRP 60 - HE3 LYS 58 far 0 66 0 - 6.6-7.8 HE22 GLN 19 - HB3 PHE 41 far 0 63 0 - 7.2-16.6 HH2 TRP 80 - HB3 PHE 41 far 0 88 0 - 7.8-12.4 Violated in 0 structures by 0.00 A. Peak 1163 from cnoeabs.peaks (9.30, 3.03, 42.10 ppm; 4.38 A): 2 out of 4 assignments used, quality = 1.00: H PHE 41 + HB3 PHE 41 OK 100 100 100 100 2.1-3.6 4.0=100 * H TRP 42 + HB3 PHE 41 OK 99 100 100 99 2.7-4.3 4.6=84, 6509/3.0=79...(8) H LEU 36 - HE3 LYS 58 far 0 61 0 - 6.5-8.1 H ALA 62 - HE3 LYS 58 far 0 39 0 - 7.8-9.6 Violated in 0 structures by 0.00 A. Peak 1165 from cnoeabs.peaks (5.62, 5.62, 53.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TRP 42 + HA TRP 42 OK 100 100 - 100 Peak 1166 from cnoeabs.peaks (3.17, 5.62, 53.20 ppm; 4.67 A): 2 out of 3 assignments used, quality = 1.00: * HB2 TRP 42 + HA TRP 42 OK 100 100 100 100 2.2-2.3 3.0=100 HB3 TRP 42 + HA TRP 42 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 ASP 46 - HA TRP 42 far 10 100 10 - 5.3-7.7 Violated in 0 structures by 0.00 A. Peak 1167 from cnoeabs.peaks (3.17, 5.62, 53.20 ppm; 4.67 A): 2 out of 3 assignments used, quality = 1.00: HB2 TRP 42 + HA TRP 42 OK 100 100 100 100 2.2-2.3 3.0=100 * HB3 TRP 42 + HA TRP 42 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 ASP 46 - HA TRP 42 far 10 100 10 - 5.3-7.7 Violated in 0 structures by 0.00 A. Peak 1174 from cnoeabs.peaks (5.62, 3.17, 31.06 ppm; 5.12 A): 4 out of 4 assignments used, quality = 1.00: * HA TRP 42 + HB2 TRP 42 OK 100 100 100 100 2.2-2.3 3.0=100 HA TRP 42 + HB3 TRP 42 OK 100 100 100 100 2.7-3.0 3.0=100 HA ALA 22 + HB2 TRP 42 OK 52 98 100 54 4.5-6.6 6515/3.8=36...(4) HA ALA 22 + HB3 TRP 42 OK 52 98 100 53 3.2-5.0 6515/3.8=36...(4) Violated in 0 structures by 0.00 A. Peak 1175 from cnoeabs.peaks (3.17, 3.17, 31.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 TRP 42 + HB3 TRP 42 OK 100 100 - 100 * HB2 TRP 42 + HB2 TRP 42 OK 100 100 - 100 Peak 1176 from cnoeabs.peaks (3.17, 3.17, 31.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 TRP 42 + HB3 TRP 42 OK 100 100 - 100 HB2 TRP 42 + HB2 TRP 42 OK 100 100 - 100 Reference assignment not found: HB3 TRP 42 - HB2 TRP 42 Peak 1182 from cnoeabs.peaks (9.30, 3.17, 31.06 ppm; 5.71 A): 4 out of 4 assignments used, quality = 1.00: * H TRP 42 + HB3 TRP 42 OK 100 100 100 100 2.7-3.0 3.8=100 H TRP 42 + HB2 TRP 42 OK 100 100 100 100 3.7-4.0 3.8=100 H PHE 41 + HB2 TRP 42 OK 48 100 100 48 5.6-6.3 9233/8308=29...(4) H PHE 41 + HB3 TRP 42 OK 46 100 100 46 5.3-5.9 9233/8308=29...(4) Violated in 0 structures by 0.00 A. Peak 1183 from cnoeabs.peaks (5.62, 3.17, 31.06 ppm; 5.12 A): 4 out of 4 assignments used, quality = 1.00: HA TRP 42 + HB2 TRP 42 OK 100 100 100 100 2.2-2.3 3.0=100 * HA TRP 42 + HB3 TRP 42 OK 100 100 100 100 2.7-3.0 3.0=100 HA ALA 22 + HB2 TRP 42 OK 52 98 100 54 4.5-6.6 6515/3.8=36...(4) HA ALA 22 + HB3 TRP 42 OK 52 98 100 53 3.2-5.0 6515/3.8=36...(4) Violated in 0 structures by 0.00 A. Peak 1184 from cnoeabs.peaks (3.17, 3.17, 31.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 TRP 42 + HB3 TRP 42 OK 100 100 - 100 HB2 TRP 42 + HB2 TRP 42 OK 100 100 - 100 Reference assignment not found: HB2 TRP 42 - HB3 TRP 42 Peak 1185 from cnoeabs.peaks (3.17, 3.17, 31.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 TRP 42 + HB3 TRP 42 OK 100 100 - 100 HB2 TRP 42 + HB2 TRP 42 OK 100 100 - 100 Peak 1195 from cnoeabs.peaks (3.52, 3.53, 49.50 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: HD2 PRO 43 + HD2 PRO 43 OK 97 97 - 100 Reference assignment not found: HA PRO 43 - HD2 PRO 43 Peak 1198 from cnoeabs.peaks (1.48, 3.53, 49.50 ppm; 4.60 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 43 + HD2 PRO 43 OK 100 100 100 100 2.3-3.0 2.3=100 QB ALA 45 - HD2 PRO 43 far 0 98 0 - 7.3-8.2 HB3 LYS 84 - HD2 PRO 43 far 0 61 0 - 8.1-11.9 HB ILE 77 - HD2 PRO 43 far 0 93 0 - 9.0-12.1 Violated in 0 structures by 0.00 A. Peak 1199 from cnoeabs.peaks (1.92, 3.53, 49.50 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 43 + HD2 PRO 43 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 ARG 44 - HD2 PRO 43 poor 17 61 35 77 4.6-7.6 3.9/6529=28, ~10949=23...(8) Violated in 0 structures by 0.00 A. Peak 1200 from cnoeabs.peaks (3.53, 3.53, 49.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 43 + HD2 PRO 43 OK 100 100 - 100 Peak 1201 from cnoeabs.peaks (3.86, 3.53, 49.50 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 43 + HD2 PRO 43 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLN 81 - HD2 PRO 43 far 0 100 0 - 7.6-10.1 Violated in 0 structures by 0.00 A. Peak 1203 from cnoeabs.peaks (3.52, 3.86, 49.50 ppm; 3.56 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 43 + HD3 PRO 43 OK 99 100 100 99 3.6-4.1 3.6=97, 3.6/6530=36...(7) HD2 PRO 43 + HD3 PRO 43 OK 97 97 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1206 from cnoeabs.peaks (1.48, 3.86, 49.50 ppm; 4.26 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 43 + HD3 PRO 43 OK 100 100 100 100 2.3-3.0 2.3=100 QB ALA 45 - HD3 PRO 43 far 0 98 0 - 7.4-8.2 HB3 LYS 84 - HD3 PRO 43 far 0 61 0 - 8.4-12.1 HB ILE 77 - HD3 PRO 43 far 0 93 0 - 8.4-12.4 Violated in 0 structures by 0.00 A. Peak 1207 from cnoeabs.peaks (1.92, 3.86, 49.50 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 43 + HD3 PRO 43 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 ARG 44 - HD3 PRO 43 poor 18 61 30 - 4.6-7.6 Violated in 0 structures by 0.00 A. Peak 1208 from cnoeabs.peaks (3.53, 3.86, 49.50 ppm; 3.55 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 43 + HD3 PRO 43 OK 100 100 100 100 1.8-1.8 1.8=100 HA PRO 43 + HD3 PRO 43 OK 95 97 100 98 3.6-4.1 3.6=96, 3.6/6530=36...(6) Violated in 0 structures by 0.00 A. Peak 1209 from cnoeabs.peaks (3.86, 3.86, 49.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 43 + HD3 PRO 43 OK 100 100 - 100 Peak 1210 from cnoeabs.peaks (7.59, 3.86, 49.50 ppm; 5.65 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 44 + HD3 PRO 43 OK 100 100 100 100 2.8-4.0 6530=100, 9255/4.6=72...(10) HE21 GLN 19 - HD3 PRO 43 far 0 63 0 - 7.9-12.0 H GLN 49 - HD3 PRO 43 far 0 87 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 1211 from cnoeabs.peaks (3.52, 3.52, 63.05 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA PRO 43 + HA PRO 43 OK 100 100 - 100 HB2 SER 38 + HB2 SER 38 OK 39 39 - 100 Peak 1212 from cnoeabs.peaks (0.58, 3.52, 63.05 ppm; 5.33 A): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 43 + HA PRO 43 OK 100 100 100 100 2.3-2.7 2.3=100 QD1 ILE 77 + HA PRO 43 OK 80 100 100 80 5.4-6.7 9968/11283=38...(5) Violated in 0 structures by 0.00 A. Peak 1213 from cnoeabs.peaks (1.64, 3.52, 63.05 ppm; 6.00 A): 2 out of 4 assignments used, quality = 1.00: * HB3 PRO 43 + HA PRO 43 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 ARG 44 + HA PRO 43 OK 89 92 100 97 5.0-6.4 4.1/9267=62, 6532/3.6=47...(8) HB2 GLN 50 - HB2 SER 38 poor 8 49 65 24 6.7-8.7 10752/10756=12...(3) HB2 GLN 50 - HA PRO 43 far 0 96 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 1214 from cnoeabs.peaks (1.48, 3.52, 63.05 ppm; 5.88 A): 2 out of 9 assignments used, quality = 1.00: * HG2 PRO 43 + HA PRO 43 OK 100 100 100 100 3.9-3.9 3.8=100 QB ALA 45 + HA PRO 43 OK 98 98 100 100 5.5-5.8 2.9/9267=70, ~8294=69...(11) HB ILE 77 - HA PRO 43 far 0 93 0 - 8.1-9.6 HD3 LYS 13 - HB2 SER 38 far 0 55 0 - 8.2-12.1 QB ALA 45 - HB2 SER 38 far 0 52 0 - 8.3-9.5 HB2 LEU 36 - HB2 SER 38 far 0 44 0 - 8.3-9.9 HB3 LEU 51 - HB2 SER 38 far 0 55 0 - 8.5-11.3 HD2 LYS 13 - HB2 SER 38 far 0 55 0 - 9.2-12.1 QB ALA 57 - HB2 SER 38 far 0 26 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 1217 from cnoeabs.peaks (3.86, 3.52, 63.05 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 43 + HA PRO 43 OK 100 100 100 100 3.6-4.1 3.6=100 HA GLN 81 - HA PRO 43 far 0 100 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 1218 from cnoeabs.peaks (7.59, 3.52, 63.05 ppm; 5.59 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 44 + HA PRO 43 OK 100 100 100 100 3.3-3.4 3.6=100 H GLN 49 - HA PRO 43 far 9 87 10 - 6.6-8.6 Violated in 0 structures by 0.00 A. Peak 1219 from cnoeabs.peaks (3.52, 0.58, 31.96 ppm; 4.89 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 43 + HB2 PRO 43 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 PRO 43 + HB2 PRO 43 OK 97 97 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1220 from cnoeabs.peaks (0.58, 0.58, 31.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 43 + HB2 PRO 43 OK 100 100 - 100 Peak 1221 from cnoeabs.peaks (1.64, 0.58, 31.96 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 43 + HB2 PRO 43 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 44 - HB2 PRO 43 far 0 92 0 - 6.2-7.7 Violated in 0 structures by 0.00 A. Peak 1227 from cnoeabs.peaks (3.52, 1.64, 31.96 ppm; 4.41 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 43 + HB3 PRO 43 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 PRO 43 + HB3 PRO 43 OK 97 97 100 100 3.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1228 from cnoeabs.peaks (0.58, 1.64, 31.96 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 43 + HB3 PRO 43 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 ILE 77 - HB3 PRO 43 far 0 100 0 - 7.3-8.7 Violated in 0 structures by 0.00 A. Peak 1229 from cnoeabs.peaks (1.64, 1.64, 31.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 43 + HB3 PRO 43 OK 100 100 - 100 HB3 LYS 31 + HB3 LYS 31 OK 49 49 - 100 Peak 1230 from cnoeabs.peaks (1.48, 1.64, 31.96 ppm; 4.47 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 43 + HB3 PRO 43 OK 100 100 100 100 2.3-3.0 2.3=100 QB ALA 45 - HB3 PRO 43 far 0 98 0 - 6.5-7.3 HB ILE 77 - HB3 PRO 43 far 0 93 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 1231 from cnoeabs.peaks (1.92, 1.64, 31.96 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 43 + HB3 PRO 43 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 ARG 44 - HB3 PRO 43 far 0 61 0 - 5.9-7.7 Violated in 0 structures by 0.00 A. Peak 1235 from cnoeabs.peaks (3.52, 1.48, 23.66 ppm; 4.71 A): 2 out of 3 assignments used, quality = 1.00: * HA PRO 43 + HG2 PRO 43 OK 100 100 100 100 3.9-3.9 3.8=100 HD2 PRO 43 + HG2 PRO 43 OK 97 97 100 100 2.3-3.0 2.3=100 HA GLU 56 - HG3 LYS 58 poor 13 64 20 - 5.3-8.1 Violated in 0 structures by 0.00 A. Peak 1236 from cnoeabs.peaks (0.58, 1.48, 23.66 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 43 + HG2 PRO 43 OK 100 100 100 100 2.3-3.0 2.3=100 QD1 ILE 77 - HG2 PRO 43 far 0 100 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 1237 from cnoeabs.peaks (1.64, 1.48, 23.66 ppm; 3.65 A): 2 out of 4 assignments used, quality = 1.00: * HB3 PRO 43 + HG2 PRO 43 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 LYS 58 + HG3 LYS 58 OK 79 79 100 100 2.5-3.0 3.0=100 HB2 LEU 55 - HG3 LYS 58 far 8 52 15 - 3.7-8.7 HB2 ARG 44 - HG2 PRO 43 far 0 92 0 - 5.4-6.2 Violated in 0 structures by 0.00 A. Peak 1238 from cnoeabs.peaks (1.48, 1.48, 23.66 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 43 + HG2 PRO 43 OK 100 100 - 100 HG3 LYS 58 + HG3 LYS 58 OK 85 85 - 100 Peak 1239 from cnoeabs.peaks (1.92, 1.48, 23.66 ppm; 3.89 A): 1 out of 5 assignments used, quality = 1.00: * HG3 PRO 43 + HG2 PRO 43 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 44 - HG2 PRO 43 poor 15 61 35 71 5.0-6.2 3.0/9251=28, 1269/4.8=24...(9) HB2 GLU 54 - HG3 LYS 58 far 6 62 10 - 5.1-9.1 HB2 GLU 56 - HG3 LYS 58 far 0 86 0 - 6.8-10.0 HG3 GLU 56 - HG3 LYS 58 far 0 69 0 - 7.2-10.3 Violated in 0 structures by 0.00 A. Peak 1240 from cnoeabs.peaks (3.53, 1.48, 23.66 ppm; 4.50 A): 2 out of 3 assignments used, quality = 1.00: * HD2 PRO 43 + HG2 PRO 43 OK 100 100 100 100 2.3-3.0 2.3=100 HA PRO 43 + HG2 PRO 43 OK 97 97 100 100 3.9-3.9 3.8=100 HA GLU 56 - HG3 LYS 58 poor 17 83 20 - 5.3-8.1 Violated in 0 structures by 0.00 A. Peak 1241 from cnoeabs.peaks (3.86, 1.48, 23.66 ppm; 4.66 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 43 + HG2 PRO 43 OK 100 100 100 100 2.3-3.0 2.3=100 HA ILE 61 - HG3 LYS 58 poor 18 52 35 - 4.9-6.9 HA GLN 81 - HG2 PRO 43 far 0 100 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 1243 from cnoeabs.peaks (3.52, 1.92, 23.66 ppm; 5.18 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 43 + HG3 PRO 43 OK 100 100 100 100 4.0-4.0 3.8=100 HD2 PRO 43 + HG3 PRO 43 OK 97 97 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 1244 from cnoeabs.peaks (0.58, 1.92, 23.66 ppm; 5.38 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 43 + HG3 PRO 43 OK 100 100 100 100 2.3-2.7 2.3=100 QD1 ILE 77 - HG3 PRO 43 far 0 100 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 1245 from cnoeabs.peaks (1.64, 1.92, 23.66 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 43 + HG3 PRO 43 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 ARG 44 - HG3 PRO 43 far 0 92 0 - 6.9-7.8 Violated in 0 structures by 0.00 A. Peak 1246 from cnoeabs.peaks (1.48, 1.92, 23.66 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 43 + HG3 PRO 43 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 45 - HG3 PRO 43 far 0 98 0 - 8.2-8.4 HB3 LYS 84 - HG3 PRO 43 far 0 61 0 - 9.3-11.9 HB ILE 77 - HG3 PRO 43 far 0 93 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 1247 from cnoeabs.peaks (1.92, 1.92, 23.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 43 + HG3 PRO 43 OK 100 100 - 100 Peak 1248 from cnoeabs.peaks (3.53, 1.92, 23.66 ppm; 4.66 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 43 + HG3 PRO 43 OK 100 100 100 100 2.3-2.7 2.3=100 HA PRO 43 + HG3 PRO 43 OK 97 97 100 100 4.0-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 1249 from cnoeabs.peaks (3.86, 1.92, 23.66 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 43 + HG3 PRO 43 OK 100 100 100 100 2.3-2.7 2.3=100 HA GLN 81 - HG3 PRO 43 far 0 100 0 - 7.6-10.1 Violated in 0 structures by 0.00 A. Peak 1251 from cnoeabs.peaks (7.59, 3.77, 59.38 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 44 + HA ARG 44 OK 100 100 100 100 2.6-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 1252 from cnoeabs.peaks (3.77, 3.77, 59.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 44 + HA ARG 44 OK 100 100 - 100 Peak 1253 from cnoeabs.peaks (1.62, 3.77, 59.38 ppm; 3.12 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 PRO 43 + HA ARG 44 OK 60 92 90 73 4.5-5.9 6532/3.0=22, 2.3/9251=20...(12) Violated in 0 structures by 0.00 A. Peak 1254 from cnoeabs.peaks (1.89, 3.77, 59.38 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 PRO 43 - HA ARG 44 far 0 61 0 - 5.8-5.8 Violated in 0 structures by 0.00 A. Peak 1255 from cnoeabs.peaks (1.57, 3.77, 59.38 ppm; 2.96 A): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 44 + HA ARG 44 OK 96 100 100 96 2.5-3.8 4.0=41, 1.8/1288=28...(25) HG3 ARG 44 + HA ARG 44 OK 96 100 100 96 2.2-3.8 4.0=41, 1.8/1279=28...(24) Violated in 8 structures by 0.03 A. Peak 1256 from cnoeabs.peaks (1.57, 3.77, 59.38 ppm; 2.96 A): 2 out of 2 assignments used, quality = 1.00: HG2 ARG 44 + HA ARG 44 OK 96 100 100 96 2.5-3.8 4.0=41, 1.8/1288=28...(25) * HG3 ARG 44 + HA ARG 44 OK 96 100 100 96 2.2-3.8 4.0=41, 1.8/1279=28...(24) Violated in 8 structures by 0.03 A. Peak 1257 from cnoeabs.peaks (2.97, 3.77, 59.38 ppm; 4.12 A): 2 out of 3 assignments used, quality = 1.00: HD3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.0-5.0 5.4=44, 3.0/1255=40...(19) * HD2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.1-4.9 5.4=44, 3.0/1255=40...(19) HB3 HIS 111 - HA ARG 44 far 0 92 0 - 9.7-37.0 Violated in 0 structures by 0.00 A. Peak 1258 from cnoeabs.peaks (2.97, 3.77, 59.38 ppm; 4.12 A): 2 out of 3 assignments used, quality = 1.00: * HD3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.0-5.0 5.4=44, 3.0/1255=40...(20) HD2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.1-4.9 5.4=44, 3.0/1255=40...(19) HB3 HIS 111 - HA ARG 44 far 0 91 0 - 9.7-37.0 Violated in 0 structures by 0.00 A. Peak 1259 from cnoeabs.peaks (8.73, 3.77, 59.38 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 45 + HA ARG 44 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1260 from cnoeabs.peaks (7.59, 1.62, 30.40 ppm; 4.37 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.4-3.7 3.9=100 H GLN 49 - HB2 ARG 44 far 0 87 0 - 9.3-12.0 HE21 GLN 19 - HB2 ARG 44 far 0 63 0 - 9.5-16.4 Violated in 0 structures by 0.00 A. Peak 1261 from cnoeabs.peaks (3.77, 1.62, 30.40 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1262 from cnoeabs.peaks (1.62, 1.62, 30.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 44 + HB2 ARG 44 OK 100 100 - 100 Peak 1263 from cnoeabs.peaks (1.89, 1.62, 30.40 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 44 + HB2 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 43 - HB2 ARG 44 far 0 61 0 - 6.9-7.8 HB2 LEU 17 - HB2 ARG 44 far 0 84 0 - 8.3-11.9 Violated in 0 structures by 0.00 A. Peak 1264 from cnoeabs.peaks (1.57, 1.62, 30.40 ppm; 3.13 A): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1265 from cnoeabs.peaks (1.57, 1.62, 30.40 ppm; 3.13 A): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1266 from cnoeabs.peaks (2.97, 1.62, 30.40 ppm; 3.84 A): 2 out of 3 assignments used, quality = 1.00: HD3 ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.2-4.0 3.5=100 * HD2 ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.6-3.9 3.5=100 HB3 HIS 111 - HB2 ARG 44 far 0 92 0 - 7.4-35.5 Violated in 0 structures by 0.00 A. Peak 1267 from cnoeabs.peaks (2.97, 1.62, 30.40 ppm; 3.84 A): 2 out of 3 assignments used, quality = 1.00: * HD3 ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.2-4.0 3.5=100 HD2 ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.6-3.9 3.5=100 HB3 HIS 111 - HB2 ARG 44 far 0 91 0 - 7.4-35.5 Violated in 0 structures by 0.00 A. Peak 1268 from cnoeabs.peaks (8.73, 1.62, 30.40 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 45 + HB2 ARG 44 OK 100 100 100 100 2.0-3.5 4.1=100 Violated in 0 structures by 0.00 A. Peak 1269 from cnoeabs.peaks (7.59, 1.89, 30.40 ppm; 3.68 A): 1 out of 5 assignments used, quality = 0.99: * H ARG 44 + HB3 ARG 44 OK 99 100 100 99 2.2-3.6 3.9=84, 6532/1.8=43...(13) HE21 GLN 19 - HB2 GLN 89 far 0 47 0 - 6.4-16.7 H GLN 86 - HB2 GLN 89 far 0 51 0 - 6.7-11.1 HE21 GLN 19 - HB3 ARG 44 far 0 63 0 - 8.6-16.0 H GLN 49 - HB3 ARG 44 far 0 87 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 1270 from cnoeabs.peaks (3.77, 1.89, 30.40 ppm; 3.57 A): 1 out of 5 assignments used, quality = 1.00: * HA ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 TRP 16 - HB2 GLN 89 far 4 81 5 - 4.3-12.2 HA LYS 84 - HB2 GLN 89 far 2 48 5 - 4.4-11.4 HA TRP 80 - HB2 GLN 89 far 0 84 0 - 5.9-11.9 HB2 PHE 79 - HB2 GLN 89 far 0 72 0 - 9.7-16.6 Violated in 0 structures by 0.00 A. Peak 1271 from cnoeabs.peaks (1.62, 1.89, 30.40 ppm; 2.95 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 44 + HB3 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 43 - HB3 ARG 44 far 0 92 0 - 5.9-7.7 HB2 GLN 50 - HB3 ARG 44 far 0 100 0 - 8.9-12.4 Violated in 0 structures by 0.00 A. Peak 1272 from cnoeabs.peaks (1.89, 1.89, 30.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 44 + HB3 ARG 44 OK 100 100 - 100 HB2 GLN 89 + HB2 GLN 89 OK 64 64 - 100 Peak 1273 from cnoeabs.peaks (1.57, 1.89, 30.40 ppm; 2.97 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.4-3.0 2.9=100 HG3 ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LEU 83 - HB2 GLN 89 far 8 76 10 - 3.5-8.4 Violated in 0 structures by 0.00 A. Peak 1274 from cnoeabs.peaks (1.57, 1.89, 30.40 ppm; 2.97 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 LEU 83 - HB2 GLN 89 far 8 78 10 - 3.5-8.4 Violated in 0 structures by 0.00 A. Peak 1275 from cnoeabs.peaks (2.97, 1.89, 30.40 ppm; 3.80 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.0-4.1 3.5=100 HD3 ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.1-4.2 3.5=100 HB3 HIS 111 - HB3 ARG 44 far 0 92 0 - 7.4-34.1 HB3 ASP 82 - HB2 GLN 89 far 0 61 0 - 8.8-14.8 Violated in 0 structures by 0.00 A. Peak 1276 from cnoeabs.peaks (2.97, 1.89, 30.40 ppm; 3.80 A): 2 out of 4 assignments used, quality = 1.00: * HD3 ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.1-4.2 3.5=100 HD2 ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.0-4.1 3.5=100 HB3 HIS 111 - HB3 ARG 44 far 0 91 0 - 7.4-34.1 HB3 ASP 82 - HB2 GLN 89 far 0 59 0 - 8.8-14.8 Violated in 0 structures by 0.00 A. Peak 1277 from cnoeabs.peaks (8.73, 1.89, 30.40 ppm; 4.83 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 45 + HB3 ARG 44 OK 100 100 100 100 1.9-4.0 4.1=100 H ASN 85 - HB2 GLN 89 far 0 53 0 - 6.8-12.3 Violated in 0 structures by 0.00 A. Peak 1278 from cnoeabs.peaks (7.59, 1.57, 26.05 ppm; 4.24 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 44 + HG2 ARG 44 OK 100 100 100 100 1.8-4.7 1269/2.9=72, 5.1=57...(18) H ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-4.5 1269/2.9=72, 5.1=57...(17) HE21 GLN 19 - HG2 ARG 44 far 0 63 0 - 8.6-17.1 HE21 GLN 19 - HG3 ARG 44 far 0 63 0 - 8.7-17.0 Violated in 0 structures by 0.00 A. Peak 1279 from cnoeabs.peaks (3.77, 1.57, 26.05 ppm; 3.37 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 44 + HG2 ARG 44 OK 99 100 100 99 2.5-3.8 4.0=60, 1256/1.8=41...(25) HA ARG 44 + HG3 ARG 44 OK 99 100 100 99 2.2-3.8 4.0=60, 1255/1.8=41...(24) Violated in 0 structures by 0.00 A. Peak 1280 from cnoeabs.peaks (1.62, 1.57, 26.05 ppm; 2.57 A): 2 out of 6 assignments used, quality = 0.99: * HB2 ARG 44 + HG2 ARG 44 OK 92 100 100 92 2.2-3.0 2.9=69, 3.0/1255=17...(20) HB2 ARG 44 + HG3 ARG 44 OK 92 100 100 92 2.2-3.0 2.9=69, 3.0/1255=17...(20) HB3 PRO 43 - HG2 ARG 44 far 0 92 0 - 5.3-8.7 HB3 PRO 43 - HG3 ARG 44 far 0 92 0 - 6.0-7.9 HB2 GLN 50 - HG2 ARG 44 far 0 100 0 - 8.6-13.2 HB2 GLN 50 - HG3 ARG 44 far 0 100 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 1281 from cnoeabs.peaks (1.89, 1.57, 26.05 ppm; 3.20 A): 2 out of 8 assignments used, quality = 1.00: * HB3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 PRO 43 - HG2 ARG 44 far 0 61 0 - 5.5-9.0 HG3 PRO 43 - HG3 ARG 44 far 0 61 0 - 6.2-8.4 HB2 LEU 17 - HG3 ARG 44 far 0 84 0 - 6.8-12.5 HB2 LEU 17 - HG2 ARG 44 far 0 84 0 - 7.9-11.5 HB2 GLU 110 - HG3 ARG 44 far 0 100 0 - 8.7-32.7 HB2 GLU 110 - HG2 ARG 44 far 0 100 0 - 10.0-32.6 Violated in 0 structures by 0.00 A. Peak 1282 from cnoeabs.peaks (1.57, 1.57, 26.05 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 44 + HG2 ARG 44 OK 100 100 - 100 HG3 ARG 44 + HG3 ARG 44 OK 100 100 - 100 Peak 1283 from cnoeabs.peaks (1.57, 1.57, 26.05 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 ARG 44 + HG3 ARG 44 OK 100 100 - 100 HG2 ARG 44 + HG2 ARG 44 OK 100 100 - 100 Reference assignment not found: HG3 ARG 44 - HG2 ARG 44 Peak 1284 from cnoeabs.peaks (2.97, 1.57, 26.05 ppm; 3.14 A): 4 out of 6 assignments used, quality = 1.00: HD3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 * HD2 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 HIS 111 - HG3 ARG 44 far 0 92 0 - 6.2-34.7 HB3 HIS 111 - HG2 ARG 44 far 0 92 0 - 7.7-34.9 Violated in 0 structures by 0.00 A. Peak 1285 from cnoeabs.peaks (2.97, 1.57, 26.05 ppm; 3.14 A): 4 out of 6 assignments used, quality = 1.00: * HD3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 HIS 111 - HG3 ARG 44 far 0 91 0 - 6.2-34.7 HB3 HIS 111 - HG2 ARG 44 far 0 91 0 - 7.7-34.9 Violated in 0 structures by 0.00 A. Peak 1286 from cnoeabs.peaks (8.73, 1.57, 26.05 ppm; 4.50 A): 2 out of 2 assignments used, quality = 1.00: * H ALA 45 + HG2 ARG 44 OK 100 100 100 100 2.8-4.6 6542/2.9=79, 6544=50...(11) H ALA 45 + HG3 ARG 44 OK 100 100 100 100 3.2-4.7 6542/2.9=79, 6545=50...(11) Violated in 0 structures by 0.00 A. Peak 1287 from cnoeabs.peaks (7.59, 1.57, 26.05 ppm; 4.24 A): 2 out of 4 assignments used, quality = 1.00: H ARG 44 + HG2 ARG 44 OK 100 100 100 100 1.8-4.7 1269/2.9=72, 5.1=57...(18) * H ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-4.5 1269/2.9=72, 5.1=57...(17) HE21 GLN 19 - HG2 ARG 44 far 0 63 0 - 8.6-17.1 HE21 GLN 19 - HG3 ARG 44 far 0 63 0 - 8.7-17.0 Violated in 0 structures by 0.00 A. Peak 1288 from cnoeabs.peaks (3.77, 1.57, 26.05 ppm; 3.37 A): 2 out of 2 assignments used, quality = 1.00: HA ARG 44 + HG2 ARG 44 OK 99 100 100 99 2.5-3.8 4.0=60, 1256/1.8=41...(25) * HA ARG 44 + HG3 ARG 44 OK 99 100 100 99 2.2-3.8 4.0=60, 1255/1.8=41...(24) Violated in 0 structures by 0.00 A. Peak 1289 from cnoeabs.peaks (1.62, 1.57, 26.05 ppm; 2.57 A): 2 out of 6 assignments used, quality = 0.99: * HB2 ARG 44 + HG3 ARG 44 OK 92 100 100 92 2.2-3.0 2.9=69, 3.0/1256=17...(20) HB2 ARG 44 + HG2 ARG 44 OK 92 100 100 92 2.2-3.0 2.9=69, 3.0/1256=17...(20) HB3 PRO 43 - HG2 ARG 44 far 0 92 0 - 5.3-8.7 HB3 PRO 43 - HG3 ARG 44 far 0 92 0 - 6.0-7.9 HB2 GLN 50 - HG2 ARG 44 far 0 100 0 - 8.6-13.2 HB2 GLN 50 - HG3 ARG 44 far 0 100 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 1290 from cnoeabs.peaks (1.89, 1.57, 26.05 ppm; 3.20 A): 2 out of 8 assignments used, quality = 1.00: * HB3 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.4-3.0 2.9=100 HG3 PRO 43 - HG2 ARG 44 far 0 61 0 - 5.5-9.0 HG3 PRO 43 - HG3 ARG 44 far 0 61 0 - 6.2-8.4 HB2 LEU 17 - HG3 ARG 44 far 0 84 0 - 6.8-12.5 HB2 LEU 17 - HG2 ARG 44 far 0 84 0 - 7.9-11.5 HB2 GLU 110 - HG3 ARG 44 far 0 100 0 - 8.7-32.7 HB2 GLU 110 - HG2 ARG 44 far 0 100 0 - 10.0-32.6 Violated in 0 structures by 0.00 A. Peak 1291 from cnoeabs.peaks (1.57, 1.57, 26.05 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 ARG 44 + HG3 ARG 44 OK 100 100 - 100 HG2 ARG 44 + HG2 ARG 44 OK 100 100 - 100 Reference assignment not found: HG2 ARG 44 - HG3 ARG 44 Peak 1292 from cnoeabs.peaks (1.57, 1.57, 26.05 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 44 + HG3 ARG 44 OK 100 100 - 100 HG2 ARG 44 + HG2 ARG 44 OK 100 100 - 100 Peak 1293 from cnoeabs.peaks (2.97, 1.57, 26.05 ppm; 3.14 A): 4 out of 6 assignments used, quality = 1.00: * HD2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 HIS 111 - HG3 ARG 44 far 0 92 0 - 6.2-34.7 HB3 HIS 111 - HG2 ARG 44 far 0 92 0 - 7.7-34.9 Violated in 0 structures by 0.00 A. Peak 1294 from cnoeabs.peaks (2.97, 1.57, 26.05 ppm; 3.14 A): 4 out of 6 assignments used, quality = 1.00: HD2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 * HD3 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 HIS 111 - HG3 ARG 44 far 0 91 0 - 6.2-34.7 HB3 HIS 111 - HG2 ARG 44 far 0 91 0 - 7.7-34.9 Violated in 0 structures by 0.00 A. Peak 1295 from cnoeabs.peaks (8.73, 1.57, 26.05 ppm; 4.50 A): 2 out of 2 assignments used, quality = 1.00: H ALA 45 + HG2 ARG 44 OK 100 100 100 100 2.8-4.6 6542/2.9=79, 6544=50...(11) * H ALA 45 + HG3 ARG 44 OK 100 100 100 100 3.2-4.7 6542/2.9=79, 6545=50...(11) Violated in 0 structures by 0.00 A. Peak 1296 from cnoeabs.peaks (7.59, 2.97, 43.70 ppm; 4.98 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 44 + HD2 ARG 44 OK 100 100 100 100 2.7-5.4 1269/3.5=80, 6.0=56...(17) H ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.6-5.8 1269/3.5=80, 6.0=56...(17) HE21 GLN 19 - HD3 ARG 44 far 0 63 0 - 7.8-17.0 HE21 GLN 19 - HD2 ARG 44 far 0 63 0 - 8.4-16.4 Violated in 0 structures by 0.00 A. Peak 1297 from cnoeabs.peaks (3.77, 2.97, 43.70 ppm; 4.33 A): 2 out of 2 assignments used, quality = 1.00: HA ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.0-5.0 5.4=51, 1255/3.0=43...(20) * HA ARG 44 + HD2 ARG 44 OK 100 100 100 100 2.1-4.9 5.4=51, 1255/3.0=43...(20) Violated in 0 structures by 0.00 A. Peak 1298 from cnoeabs.peaks (1.62, 2.97, 43.70 ppm; 3.13 A): 2 out of 4 assignments used, quality = 1.00: HB2 ARG 44 + HD3 ARG 44 OK 95 100 100 95 2.2-4.0 3.5=68, 1280/3.0=29...(15) * HB2 ARG 44 + HD2 ARG 44 OK 95 100 100 95 2.6-3.9 3.5=68, 1280/3.0=29...(15) HB3 PRO 43 - HD3 ARG 44 far 0 92 0 - 5.1-10.0 HB3 PRO 43 - HD2 ARG 44 far 0 92 0 - 5.2-8.9 Violated in 4 structures by 0.03 A. Peak 1299 from cnoeabs.peaks (1.89, 2.97, 43.70 ppm; 3.65 A): 2 out of 6 assignments used, quality = 1.00: * HB3 ARG 44 + HD2 ARG 44 OK 100 100 100 100 2.0-4.1 3.5=100 HB3 ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.1-4.2 3.5=100 HG3 PRO 43 - HD3 ARG 44 far 0 61 0 - 5.2-10.1 HG3 PRO 43 - HD2 ARG 44 far 0 61 0 - 5.3-9.2 HB2 LEU 17 - HD2 ARG 44 far 0 84 0 - 7.3-12.1 HB2 LEU 17 - HD3 ARG 44 far 0 84 0 - 8.2-11.6 Violated in 0 structures by 0.00 A. Peak 1300 from cnoeabs.peaks (1.57, 2.97, 43.70 ppm; 2.87 A): 4 out of 4 assignments used, quality = 1.00: HG2 ARG 44 + HD3 ARG 44 OK 93 100 100 93 2.2-3.0 3.0=88, 1280/3.5=20...(8) * HG2 ARG 44 + HD2 ARG 44 OK 93 100 100 93 2.3-3.0 3.0=88, 1280/3.5=20...(8) HG3 ARG 44 + HD2 ARG 44 OK 93 100 100 93 2.2-3.0 3.0=88, 1289/3.5=20...(8) HG3 ARG 44 + HD3 ARG 44 OK 93 100 100 93 2.3-3.0 3.0=88, 1289/3.5=20...(8) Violated in 0 structures by 0.00 A. Peak 1301 from cnoeabs.peaks (1.57, 2.97, 43.70 ppm; 2.87 A): 4 out of 4 assignments used, quality = 1.00: * HG3 ARG 44 + HD2 ARG 44 OK 93 100 100 93 2.2-3.0 3.0=88, 1289/3.5=20...(8) HG3 ARG 44 + HD3 ARG 44 OK 93 100 100 93 2.3-3.0 3.0=88, 1289/3.5=20...(8) HG2 ARG 44 + HD2 ARG 44 OK 93 100 100 93 2.3-3.0 3.0=88, 1280/3.5=20...(8) HG2 ARG 44 + HD3 ARG 44 OK 93 100 100 93 2.2-3.0 3.0=88, 1280/3.5=20...(8) Violated in 0 structures by 0.00 A. Peak 1302 from cnoeabs.peaks (2.97, 2.97, 43.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 44 + HD2 ARG 44 OK 100 100 - 100 HD3 ARG 44 + HD3 ARG 44 OK 100 100 - 100 Peak 1303 from cnoeabs.peaks (2.97, 2.97, 43.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 ARG 44 + HD3 ARG 44 OK 100 100 - 100 HD2 ARG 44 + HD2 ARG 44 OK 100 100 - 100 Reference assignment not found: HD3 ARG 44 - HD2 ARG 44 Peak 1305 from cnoeabs.peaks (7.59, 2.97, 43.70 ppm; 4.98 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.6-5.8 1269/3.5=80, 6.0=56...(17) H ARG 44 + HD2 ARG 44 OK 100 100 100 100 2.7-5.4 1269/3.5=80, 6.0=56...(17) HE21 GLN 19 - HD3 ARG 44 far 0 63 0 - 7.8-17.0 HE21 GLN 19 - HD2 ARG 44 far 0 63 0 - 8.4-16.4 Violated in 0 structures by 0.00 A. Peak 1306 from cnoeabs.peaks (3.77, 2.97, 43.70 ppm; 4.33 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.0-5.0 5.4=51, 1255/3.0=43...(20) HA ARG 44 + HD2 ARG 44 OK 100 100 100 100 2.1-4.9 5.4=51, 1255/3.0=43...(20) Violated in 0 structures by 0.00 A. Peak 1307 from cnoeabs.peaks (1.62, 2.97, 43.70 ppm; 3.13 A): 2 out of 4 assignments used, quality = 1.00: * HB2 ARG 44 + HD3 ARG 44 OK 95 100 100 95 2.2-4.0 3.5=68, 1280/3.0=29...(15) HB2 ARG 44 + HD2 ARG 44 OK 95 100 100 95 2.6-3.9 3.5=68, 1280/3.0=29...(15) HB3 PRO 43 - HD3 ARG 44 far 0 92 0 - 5.1-10.0 HB3 PRO 43 - HD2 ARG 44 far 0 92 0 - 5.2-8.9 Violated in 4 structures by 0.03 A. Peak 1308 from cnoeabs.peaks (1.89, 2.97, 43.70 ppm; 3.65 A): 2 out of 6 assignments used, quality = 1.00: * HB3 ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.1-4.2 3.5=100 HB3 ARG 44 + HD2 ARG 44 OK 100 100 100 100 2.0-4.1 3.5=100 HG3 PRO 43 - HD3 ARG 44 far 0 61 0 - 5.2-10.1 HG3 PRO 43 - HD2 ARG 44 far 0 61 0 - 5.3-9.2 HB2 LEU 17 - HD2 ARG 44 far 0 84 0 - 7.3-12.1 HB2 LEU 17 - HD3 ARG 44 far 0 84 0 - 8.2-11.6 Violated in 0 structures by 0.00 A. Peak 1309 from cnoeabs.peaks (1.57, 2.97, 43.70 ppm; 2.87 A): 4 out of 4 assignments used, quality = 1.00: * HG2 ARG 44 + HD3 ARG 44 OK 93 100 100 93 2.2-3.0 3.0=88, 1280/3.5=20...(8) HG2 ARG 44 + HD2 ARG 44 OK 93 100 100 93 2.3-3.0 3.0=88, 1280/3.5=20...(8) HG3 ARG 44 + HD3 ARG 44 OK 93 100 100 93 2.3-3.0 3.0=88, 1289/3.5=20...(8) HG3 ARG 44 + HD2 ARG 44 OK 93 100 100 93 2.2-3.0 3.0=88, 1289/3.5=20...(8) Violated in 0 structures by 0.00 A. Peak 1310 from cnoeabs.peaks (1.57, 2.97, 43.70 ppm; 2.87 A): 4 out of 4 assignments used, quality = 1.00: HG3 ARG 44 + HD2 ARG 44 OK 93 100 100 93 2.2-3.0 3.0=88, 1289/3.5=20...(8) * HG3 ARG 44 + HD3 ARG 44 OK 93 100 100 93 2.3-3.0 3.0=88, 1289/3.5=20...(8) HG2 ARG 44 + HD3 ARG 44 OK 93 100 100 93 2.2-3.0 3.0=88, 1280/3.5=20...(8) HG2 ARG 44 + HD2 ARG 44 OK 93 100 100 93 2.3-3.0 3.0=88, 1280/3.5=20...(8) Violated in 0 structures by 0.00 A. Peak 1311 from cnoeabs.peaks (2.97, 2.97, 43.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 ARG 44 + HD3 ARG 44 OK 100 100 - 100 HD2 ARG 44 + HD2 ARG 44 OK 100 100 - 100 Reference assignment not found: HD2 ARG 44 - HD3 ARG 44 Peak 1312 from cnoeabs.peaks (2.97, 2.97, 43.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 44 + HD3 ARG 44 OK 100 100 - 100 HD2 ARG 44 + HD2 ARG 44 OK 100 100 - 100 Peak 1313 from cnoeabs.peaks (8.73, 2.97, 43.70 ppm; 5.02 A): 2 out of 2 assignments used, quality = 1.00: * H ALA 45 + HD3 ARG 44 OK 99 100 100 99 4.4-6.1 6542/3.5=81, 6540/6.0=46...(8) H ALA 45 + HD2 ARG 44 OK 99 100 100 99 4.7-6.0 6542/3.5=81, 6540/6.0=46...(8) Violated in 0 structures by 0.00 A. Peak 1314 from cnoeabs.peaks (8.73, 4.51, 49.72 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 45 + HA ALA 45 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1315 from cnoeabs.peaks (4.51, 4.51, 49.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 45 + HA ALA 45 OK 100 100 - 100 Peak 1316 from cnoeabs.peaks (1.47, 4.51, 49.72 ppm; 2.62 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 45 + HA ALA 45 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 43 - HA ALA 45 far 0 98 0 - 7.1-7.3 Violated in 0 structures by 0.00 A. Peak 1317 from cnoeabs.peaks (8.51, 4.51, 49.72 ppm; 3.32 A): 1 out of 1 assignment used, quality = 0.96: * H ASP 46 + HA ALA 45 OK 96 100 100 96 2.1-3.2 3.6=80, 6554/2.1=72, ~8298=20 Violated in 0 structures by 0.00 A. Peak 1318 from cnoeabs.peaks (8.73, 1.47, 21.93 ppm; 3.39 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 45 + QB ALA 45 OK 100 100 100 100 2.4-2.7 2.9=100 Violated in 0 structures by 0.00 A. Peak 1319 from cnoeabs.peaks (4.51, 1.47, 21.93 ppm; 2.72 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 45 + QB ALA 45 OK 100 100 100 100 2.1-2.1 2.1=100 HA TYR 39 - QB ALA 45 far 0 98 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 1320 from cnoeabs.peaks (1.47, 1.47, 21.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 45 + QB ALA 45 OK 100 100 - 100 Peak 1321 from cnoeabs.peaks (8.51, 1.47, 21.93 ppm; 3.19 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 46 + QB ALA 45 OK 100 100 100 100 2.4-3.4 6554=100, 1317/2.1=60...(8) Violated in 2 structures by 0.02 A. Peak 1322 from cnoeabs.peaks (8.51, 5.13, 51.71 ppm; 4.93 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 46 + HA ASP 46 OK 100 100 100 100 2.3-2.8 3.0=100 H ASP 46 - HA ASN 20 far 0 77 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 1323 from cnoeabs.peaks (5.13, 5.13, 51.71 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASP 46 + HA ASP 46 OK 100 100 - 100 HA ASN 20 + HA ASN 20 OK 63 63 - 100 Peak 1324 from cnoeabs.peaks (2.58, 5.13, 51.71 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 46 + HA ASP 46 OK 100 100 100 100 2.8-3.0 3.0=100 HB3 ASP 53 - HA ASP 46 far 0 91 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 1325 from cnoeabs.peaks (3.17, 5.13, 51.71 ppm; 3.58 A): 3 out of 6 assignments used, quality = 1.00: * HB3 ASP 46 + HA ASP 46 OK 100 100 100 100 2.3-2.9 3.0=100 HB2 TRP 42 + HA ASP 46 OK 71 100 100 71 2.0-4.5 4.2/9262=34...(6) HB3 TRP 42 + HA ASP 46 OK 31 100 45 69 3.6-6.3 4.2/9262=34...(6) HB3 TRP 42 - HA ASN 20 far 0 77 0 - 5.9-7.7 HB2 TRP 42 - HA ASN 20 far 0 77 0 - 7.0-8.4 HB2 TRP 16 - HA ASN 20 far 0 50 0 - 8.4-11.1 Violated in 0 structures by 0.00 A. Peak 1326 from cnoeabs.peaks (7.86, 5.13, 51.71 ppm; 3.24 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 47 + HA ASP 46 OK 100 100 100 100 2.2-2.5 6561=100, 2.9/9274=43...(11) HE22 GLN 49 - HA ASP 46 far 0 85 0 - 6.3-7.7 H ALA 47 - HA ASN 20 far 0 77 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 1327 from cnoeabs.peaks (8.51, 2.58, 37.84 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 46 + HB2 ASP 46 OK 100 100 100 100 2.1-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 1328 from cnoeabs.peaks (5.13, 2.58, 37.84 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 46 + HB2 ASP 46 OK 100 100 100 100 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1329 from cnoeabs.peaks (2.58, 2.58, 37.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 46 + HB2 ASP 46 OK 100 100 - 100 Peak 1330 from cnoeabs.peaks (3.17, 2.58, 37.84 ppm; 3.07 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASP 46 + HB2 ASP 46 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 TRP 42 - HB2 ASP 46 far 0 100 0 - 4.8-7.2 HB3 TRP 42 - HB2 ASP 46 far 0 100 0 - 6.2-8.8 HA LYS 52 - HB2 ASP 46 far 0 97 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 1331 from cnoeabs.peaks (7.86, 2.58, 37.84 ppm; 5.52 A): 2 out of 2 assignments used, quality = 1.00: * H ALA 47 + HB2 ASP 46 OK 100 100 100 100 4.3-4.7 4.6=100 HE22 GLN 49 + HB2 ASP 46 OK 82 85 100 96 4.9-6.2 4.5/9278=56, ~9374=54...(5) Violated in 0 structures by 0.00 A. Peak 1332 from cnoeabs.peaks (8.51, 3.17, 37.84 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 46 + HB3 ASP 46 OK 100 100 100 100 2.2-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 1333 from cnoeabs.peaks (5.13, 3.17, 37.84 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 46 + HB3 ASP 46 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1334 from cnoeabs.peaks (2.58, 3.17, 37.84 ppm; 3.06 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 46 + HB3 ASP 46 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 53 - HB3 ASP 46 far 0 91 0 - 6.9-10.8 Violated in 0 structures by 0.00 A. Peak 1335 from cnoeabs.peaks (3.17, 3.17, 37.84 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASP 46 + HB3 ASP 46 OK 100 100 - 100 HB3 ASN 85 + HB3 ASN 85 OK 60 60 - 100 Peak 1337 from cnoeabs.peaks (7.86, 4.23, 54.83 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 47 + HA ALA 47 OK 100 100 100 100 2.7-2.9 2.9=100 HE22 GLN 49 - HA ALA 47 far 0 85 0 - 7.3-8.6 Violated in 0 structures by 0.00 A. Peak 1338 from cnoeabs.peaks (4.23, 4.23, 54.83 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 47 + HA ALA 47 OK 100 100 - 100 HA LEU 109 + HA LEU 109 OK 42 42 - 100 Peak 1339 from cnoeabs.peaks (1.43, 4.23, 54.83 ppm; 3.23 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 47 + HA ALA 47 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LYS 52 - HA ALA 47 far 0 73 0 - 8.4-9.6 HB ILE 77 - HA ALA 47 far 0 70 0 - 8.6-9.8 HG LEU 70 - HA ALA 47 far 0 100 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 1340 from cnoeabs.peaks (8.05, 4.23, 54.83 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 50 + HA ALA 47 OK 100 100 100 100 3.2-3.9 6581=100, 6592/10414=66...(11) Violated in 0 structures by 0.00 A. Peak 1341 from cnoeabs.peaks (1.63, 4.23, 54.83 ppm; 4.62 A): 1 out of 6 assignments used, quality = 1.00: * HB2 GLN 50 + HA ALA 47 OK 100 100 100 100 4.1-4.6 1401=100, 6590/6581=68...(12) HB2 ARG 44 - HA ALA 47 far 0 100 0 - 6.7-9.1 HB3 PRO 43 - HA ALA 47 far 0 96 0 - 8.9-9.8 HB3 LYS 13 - HA ALA 47 far 0 85 0 - 9.8-12.0 HB3 LYS 13 - HA LEU 109 far 0 50 0 - 9.9-18.5 HB2 LEU 70 - HA ALA 47 far 0 93 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 1342 from cnoeabs.peaks (1.03, 4.23, 54.83 ppm; 5.08 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLN 50 + HA ALA 47 OK 100 100 100 100 2.5-3.0 1.8/1401=91, 8306/2.1=82...(12) QG2 THR 33 - HA LEU 109 far 3 62 5 - 6.5-20.3 QG2 THR 37 - HA ALA 47 far 0 71 0 - 7.4-8.4 Violated in 0 structures by 0.00 A. Peak 1343 from cnoeabs.peaks (7.86, 1.43, 20.20 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 47 + QB ALA 47 OK 100 100 100 100 2.0-2.3 2.9=100 HE22 GLN 49 - QB ALA 47 far 0 85 0 - 7.3-8.2 H THR 37 - QB ALA 47 far 0 59 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 1344 from cnoeabs.peaks (4.23, 1.43, 20.20 ppm; 3.14 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 47 + QB ALA 47 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 24 - QB ALA 47 far 4 85 5 - 4.6-5.7 HA SER 38 - QB ALA 47 far 0 98 0 - 8.1-9.7 HB THR 74 - QB ALA 47 far 0 100 0 - 8.7-9.7 HA VAL 102 - QB ALA 47 far 0 97 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 1345 from cnoeabs.peaks (1.43, 1.43, 20.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 47 + QB ALA 47 OK 100 100 - 100 Peak 1346 from cnoeabs.peaks (3.46, 3.46, 57.68 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 49 + HA GLN 49 OK 100 100 - 100 HA LEU 51 + HA LEU 51 OK 66 66 - 100 Peak 1347 from cnoeabs.peaks (2.06, 3.46, 57.68 ppm; 3.94 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLN 49 + HA GLN 49 OK 100 100 100 100 2.9-3.0 3.0=100 HG3 GLN 50 - HA GLN 49 poor 19 95 20 - 5.2-6.7 HG3 GLN 50 - HA LEU 51 far 0 64 0 - 6.4-6.7 HB2 GLN 49 - HA LEU 51 far 0 72 0 - 7.3-8.0 HB2 TYR 39 - HA LEU 51 far 0 54 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 1348 from cnoeabs.peaks (2.25, 3.46, 57.68 ppm; 3.50 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLN 49 + HA GLN 49 OK 100 100 100 100 2.2-2.7 3.0=100 HG3 GLU 54 + HA LEU 51 OK 55 69 90 90 3.6-5.3 6688/6677=39...(11) HB3 GLN 49 - HA LEU 51 far 0 72 0 - 7.4-8.4 HG3 GLU 54 - HA GLN 49 far 0 99 0 - 7.9-9.8 Violated in 0 structures by 0.00 A. Peak 1349 from cnoeabs.peaks (2.30, 3.46, 57.68 ppm; 4.01 A): 2 out of 5 assignments used, quality = 1.00: * HG2 GLN 49 + HA GLN 49 OK 100 100 100 100 2.5-4.0 4.0=100 HG3 GLU 54 + HA LEU 51 OK 34 38 100 90 3.6-5.3 5.2/6677=34, 8344/3.9=30...(11) HG3 GLU 54 - HA GLN 49 far 0 63 0 - 7.9-9.8 HG2 GLN 49 - HA LEU 51 far 0 72 0 - 8.5-9.5 HB2 ASP 26 - HA LEU 51 far 0 57 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 1350 from cnoeabs.peaks (2.45, 3.46, 57.68 ppm; 4.27 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLN 49 + HA GLN 49 OK 100 100 100 100 2.9-3.7 4.0=100 HB2 ASP 53 - HA GLN 49 poor 14 79 35 49 4.0-7.1 4.0/6656=27, ~10437=14...(4) HB2 ASP 53 - HA LEU 51 poor 10 50 20 - 5.6-6.5 HG3 GLN 49 - HA LEU 51 far 0 72 0 - 7.0-9.3 HE3 LYS 13 - HA LEU 51 far 0 44 0 - 8.9-13.8 Violated in 0 structures by 0.00 A. Peak 1352 from cnoeabs.peaks (7.83, 3.46, 57.68 ppm; 5.14 A): 1 out of 6 assignments used, quality = 1.00: * HE22 GLN 49 + HA GLN 49 OK 100 100 100 100 1.9-2.8 6574=100, 1.7/6567=95...(17) H THR 37 - HA LEU 51 far 10 66 15 - 6.3-7.6 H ALA 47 - HA GLN 49 far 9 85 10 - 6.6-7.3 HE22 GLN 49 - HA LEU 51 far 0 72 0 - 7.6-9.1 H ALA 47 - HA LEU 51 far 0 55 0 - 7.9-9.4 H ARG 66 - HA LEU 51 far 0 72 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 1353 from cnoeabs.peaks (8.05, 3.46, 57.68 ppm; 4.01 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 50 + HA GLN 49 OK 100 100 100 100 3.5-3.6 3.6=100 H GLN 50 + HA LEU 51 OK 63 72 90 97 5.2-5.6 6597/3.6=70, 6617/2.9=69...(7) Violated in 0 structures by 0.00 A. Peak 1354 from cnoeabs.peaks (8.09, 3.46, 57.68 ppm; 3.84 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 52 + HA GLN 49 OK 99 100 100 99 3.3-3.7 6597/3.6=66...(15) H LYS 52 + HA LEU 51 OK 72 72 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1355 from cnoeabs.peaks (0.47, 3.46, 57.68 ppm; 4.07 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LYS 52 + HA GLN 49 OK 99 100 100 99 4.2-5.3 1.8/1356=78, 1504=56...(9) QD2 LEU 51 + HA LEU 51 OK 72 72 100 100 3.4-4.1 3.9=100 QD2 LEU 51 - HA GLN 49 far 10 100 10 - 5.1-6.7 HB2 LYS 52 - HA LEU 51 far 0 72 0 - 6.6-6.6 QG2 VAL 14 - HA LEU 51 far 0 50 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 1356 from cnoeabs.peaks (1.40, 3.46, 57.68 ppm; 3.98 A): 1 out of 7 assignments used, quality = 0.98: * HB3 LYS 52 + HA GLN 49 OK 98 100 100 98 3.1-4.5 1.8/1504=50, 3.4/9422=38...(11) QB ALA 47 - HA LEU 51 far 0 45 0 - 5.6-6.9 HB3 LYS 52 - HA LEU 51 far 0 72 0 - 5.7-6.0 HG LEU 70 - HA LEU 51 far 0 45 0 - 6.0-8.1 QB ALA 47 - HA GLN 49 far 0 73 0 - 6.3-6.6 HG LEU 70 - HA GLN 49 far 0 73 0 - 6.7-8.0 HD3 LYS 58 - HA LEU 51 far 0 43 0 - 7.9-10.4 Violated in 7 structures by 0.12 A. Peak 1357 from cnoeabs.peaks (3.46, 2.06, 28.17 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 49 + HB2 GLN 49 OK 100 100 100 100 2.9-3.0 3.0=100 HA LEU 51 - HB2 GLN 49 far 0 97 0 - 7.3-8.0 Violated in 0 structures by 0.00 A. Peak 1358 from cnoeabs.peaks (2.06, 2.06, 28.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 49 + HB2 GLN 49 OK 100 100 - 100 Peak 1359 from cnoeabs.peaks (2.25, 2.06, 28.17 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 49 + HB2 GLN 49 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 54 - HB2 GLN 49 far 0 99 0 - 7.7-10.6 Violated in 0 structures by 0.00 A. Peak 1360 from cnoeabs.peaks (2.30, 2.06, 28.17 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 49 + HB2 GLN 49 OK 100 100 100 100 2.4-2.7 2.9=100 HG3 GLU 54 - HB2 GLN 49 far 0 63 0 - 7.7-10.6 Violated in 0 structures by 0.00 A. Peak 1361 from cnoeabs.peaks (2.45, 2.06, 28.17 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 49 + HB2 GLN 49 OK 100 100 100 100 2.2-2.4 2.9=100 HB2 ASP 53 - HB2 GLN 49 far 4 79 5 - 4.8-7.9 Violated in 0 structures by 0.00 A. Peak 1363 from cnoeabs.peaks (7.83, 2.06, 28.17 ppm; 4.58 A): 2 out of 2 assignments used, quality = 1.00: * HE22 GLN 49 + HB2 GLN 49 OK 100 100 100 100 3.3-3.6 4.5=100 H ALA 47 + HB2 GLN 49 OK 55 85 95 68 4.6-6.3 4.6/9371=46, 4.6/9370=34 Violated in 0 structures by 0.00 A. Peak 1364 from cnoeabs.peaks (8.05, 2.06, 28.17 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 50 + HB2 GLN 49 OK 100 100 100 100 2.4-2.8 4.3=91, 6584/1.8=87...(10) Violated in 0 structures by 0.00 A. Peak 1365 from cnoeabs.peaks (3.46, 2.25, 28.17 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 49 + HB3 GLN 49 OK 100 100 100 100 2.2-2.7 3.0=100 HA LEU 51 - HB3 GLN 49 far 0 97 0 - 7.4-8.4 Violated in 0 structures by 0.00 A. Peak 1366 from cnoeabs.peaks (2.06, 2.25, 28.17 ppm; 3.24 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLN 49 + HB3 GLN 49 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 50 - HB3 GLN 49 far 14 95 15 - 3.5-6.5 Violated in 0 structures by 0.00 A. Peak 1367 from cnoeabs.peaks (2.25, 2.25, 28.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 49 + HB3 GLN 49 OK 100 100 - 100 Peak 1368 from cnoeabs.peaks (2.30, 2.25, 28.17 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 49 + HB3 GLN 49 OK 100 100 100 100 2.4-2.9 2.9=100 HG3 GLU 54 - HB3 GLN 49 far 0 63 0 - 7.9-11.3 Violated in 0 structures by 0.00 A. Peak 1369 from cnoeabs.peaks (2.45, 2.25, 28.17 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 49 + HB3 GLN 49 OK 100 100 100 100 2.7-3.0 2.9=100 HB2 ASP 53 - HB3 GLN 49 far 8 79 10 - 3.4-8.1 Violated in 0 structures by 0.00 A. Peak 1371 from cnoeabs.peaks (7.83, 2.25, 28.17 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * HE22 GLN 49 + HB3 GLN 49 OK 100 100 100 100 1.8-2.3 6576=100, 1.7/6569=97...(12) H ALA 47 - HB3 GLN 49 far 0 85 0 - 5.9-7.0 Violated in 0 structures by 0.00 A. Peak 1372 from cnoeabs.peaks (8.05, 2.25, 28.17 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 50 + HB3 GLN 49 OK 100 100 100 100 2.8-4.1 4.3=100 Violated in 0 structures by 0.00 A. Peak 1373 from cnoeabs.peaks (3.46, 2.30, 33.25 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 49 + HG2 GLN 49 OK 100 100 100 100 2.5-4.0 4.0=100 HA LEU 51 - HG2 GLN 49 far 0 97 0 - 8.5-9.5 Violated in 1 structures by 0.00 A. Peak 1374 from cnoeabs.peaks (2.06, 2.30, 33.25 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLN 49 + HG2 GLN 49 OK 100 100 100 100 2.4-2.7 2.9=100 HG3 GLN 50 - HG2 GLN 49 poor 17 95 30 60 4.2-6.3 1430/6585=31...(6) Violated in 0 structures by 0.00 A. Peak 1375 from cnoeabs.peaks (2.25, 2.30, 33.25 ppm; 2.57 A): 1 out of 2 assignments used, quality = 0.97: * HB3 GLN 49 + HG2 GLN 49 OK 97 100 100 97 2.4-2.9 2.9=68, 1383/1.8=41...(19) HG3 GLU 54 - HG2 GLN 49 far 0 99 0 - 8.5-11.6 Violated in 1 structures by 0.02 A. Peak 1376 from cnoeabs.peaks (2.30, 2.30, 33.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 49 + HG2 GLN 49 OK 100 100 - 100 Peak 1377 from cnoeabs.peaks (2.45, 2.30, 33.25 ppm; 2.72 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 49 + HG2 GLN 49 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASP 53 - HG2 GLN 49 far 0 79 0 - 5.1-8.5 Violated in 0 structures by 0.00 A. Peak 1378 from cnoeabs.peaks (6.75, 2.30, 33.25 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 49 + HG2 GLN 49 OK 100 100 100 100 3.7-3.8 3.5=100 Violated in 1 structures by 0.00 A. Peak 1379 from cnoeabs.peaks (7.83, 2.30, 33.25 ppm; 3.43 A): 1 out of 2 assignments used, quality = 1.00: * HE22 GLN 49 + HG2 GLN 49 OK 100 100 100 100 2.8-3.0 6577=100, 1.7/6570=78...(16) H ALA 47 - HG2 GLN 49 far 0 85 0 - 5.6-7.7 Violated in 0 structures by 0.00 A. Peak 1380 from cnoeabs.peaks (8.05, 2.30, 33.25 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 50 + HG2 GLN 49 OK 100 100 100 100 3.9-4.8 6585=100, 6586/1.8=98...(8) Violated in 0 structures by 0.00 A. Peak 1381 from cnoeabs.peaks (3.46, 2.45, 33.25 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 49 + HG3 GLN 49 OK 100 100 100 100 2.9-3.7 4.0=94, 3.0/1383=54...(16) HA LEU 51 - HG3 GLN 49 far 0 97 0 - 7.0-9.3 Violated in 0 structures by 0.00 A. Peak 1382 from cnoeabs.peaks (2.06, 2.45, 33.25 ppm; 3.19 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLN 49 + HG3 GLN 49 OK 100 100 100 100 2.2-2.4 2.9=100 HG3 GLN 50 + HG3 GLN 49 OK 44 95 80 58 2.9-6.2 1430/6586=32...(7) HG3 GLU 110 - HG2 GLN 19 far 0 30 0 - 6.3-31.3 Violated in 0 structures by 0.00 A. Peak 1383 from cnoeabs.peaks (2.25, 2.45, 33.25 ppm; 2.67 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLN 49 + HG3 GLN 49 OK 99 100 100 99 2.7-3.0 2.9=76, 1375/1.8=67...(19) HB2 GLN 19 + HG2 GLN 19 OK 46 48 100 97 2.4-3.0 3.0=70, 1.8/527=29...(22) HG3 GLU 54 - HG3 GLN 49 far 0 99 0 - 6.8-11.7 HG3 GLN 89 - HG2 GLN 19 far 0 47 0 - 7.2-17.5 HG2 GLN 89 - HG2 GLN 19 far 0 51 0 - 7.3-17.6 Violated in 0 structures by 0.00 A. Peak 1384 from cnoeabs.peaks (2.30, 2.45, 33.25 ppm; 2.65 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLN 49 + HG3 GLN 49 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 19 + HG2 GLN 19 OK 26 27 100 96 2.4-3.0 3.0=69, 1.8/527=29...(21) HG3 GLU 54 - HG3 GLN 49 far 0 63 0 - 6.8-11.7 Violated in 0 structures by 0.00 A. Peak 1385 from cnoeabs.peaks (2.45, 2.45, 33.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 49 + HG3 GLN 49 OK 100 100 - 100 HG2 GLN 19 + HG2 GLN 19 OK 38 38 - 100 Peak 1386 from cnoeabs.peaks (6.75, 2.45, 33.25 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 49 + HG3 GLN 49 OK 100 100 100 100 4.0-4.1 3.5=100 HE21 GLN 89 - HG2 GLN 19 far 0 48 0 - 6.4-19.0 Violated in 20 structures by 0.22 A. Peak 1387 from cnoeabs.peaks (7.83, 2.45, 33.25 ppm; 3.43 A): 1 out of 2 assignments used, quality = 1.00: * HE22 GLN 49 + HG3 GLN 49 OK 100 100 100 100 3.4-3.5 6578=100, 6577/1.8=79...(17) H ALA 47 - HG3 GLN 49 far 4 85 5 - 4.1-7.0 Violated in 20 structures by 0.07 A. Peak 1388 from cnoeabs.peaks (8.05, 2.45, 33.25 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 50 + HG3 GLN 49 OK 100 100 100 100 2.4-4.6 6586=100, 6585/1.8=87...(10) Violated in 3 structures by 0.01 A. Peak 1389 from cnoeabs.peaks (8.05, 3.70, 58.64 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 50 + HA GLN 50 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1390 from cnoeabs.peaks (3.70, 3.70, 58.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 50 + HA GLN 50 OK 100 100 - 100 Peak 1391 from cnoeabs.peaks (1.63, 3.70, 58.64 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLN 50 + HA GLN 50 OK 100 100 100 100 2.4-2.6 3.0=100 HB2 LEU 55 - HA GLN 50 far 0 91 0 - 8.4-10.5 HB2 LEU 70 - HA GLN 50 far 0 93 0 - 9.9-10.9 HB2 ARG 66 - HA GLN 50 far 0 65 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 1392 from cnoeabs.peaks (1.03, 3.70, 58.64 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 50 + HA GLN 50 OK 100 100 100 100 3.0-3.0 3.0=100 QG2 THR 37 - HA GLN 50 far 0 71 0 - 5.9-7.6 Violated in 0 structures by 0.00 A. Peak 1393 from cnoeabs.peaks (2.39, 3.70, 58.64 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 50 + HA GLN 50 OK 100 100 100 100 2.2-3.8 1422=92, 1.8/1431=74...(14) HG2 GLU 56 - HA GLN 50 far 0 100 0 - 7.9-9.3 Violated in 11 structures by 0.07 A. Peak 1394 from cnoeabs.peaks (2.04, 3.70, 58.64 ppm; 3.51 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 50 + HA GLN 50 OK 100 100 100 100 2.4-3.7 1431=95, 1.8/1393=70...(15) HB2 GLN 49 + HA GLN 50 OK 86 95 100 91 3.7-4.9 1364/3.0=42, ~6584=31...(11) Violated in 4 structures by 0.01 A. Peak 1396 from cnoeabs.peaks (7.35, 3.70, 58.64 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 50 + HA GLN 50 OK 100 100 100 100 4.4-4.7 6608=100, 6612/1431=73...(6) Violated in 18 structures by 0.04 A. Peak 1397 from cnoeabs.peaks (7.70, 3.70, 58.64 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 51 + HA GLN 50 OK 100 100 100 100 3.4-3.6 3.6=100 H TYR 39 - HA GLN 50 far 0 96 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 1398 from cnoeabs.peaks (8.38, 3.70, 58.64 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 53 + HA GLN 50 OK 100 100 100 100 3.5-4.1 6657=100, 6658/3.6=58...(8) H TRP 48 - HA GLN 50 far 0 79 0 - 7.0-7.2 Violated in 0 structures by 0.00 A. Peak 1399 from cnoeabs.peaks (2.48, 3.70, 58.64 ppm; 3.98 A): 2 out of 2 assignments used, quality = 0.99: * HB2 ASP 53 + HA GLN 50 OK 96 100 100 96 2.8-4.1 1602=73, 1.8/1400=60...(6) HG3 GLN 49 + HA GLN 50 OK 65 79 85 96 3.0-6.6 6586/3.0=51, ~6585=38...(12) Violated in 0 structures by 0.00 A. Peak 1400 from cnoeabs.peaks (2.56, 3.70, 58.64 ppm; 4.07 A): 2 out of 2 assignments used, quality = 0.98: * HB3 ASP 53 + HA GLN 50 OK 98 100 100 98 2.7-4.1 1608=70, 1.8/1602=67...(7) HB2 ASP 46 + HA GLN 50 OK 21 91 85 27 4.6-6.3 9370/1394=15, 9277/1431=14 Violated in 0 structures by 0.00 A. Peak 1401 from cnoeabs.peaks (4.23, 1.63, 28.67 ppm; 4.55 A): 1 out of 8 assignments used, quality = 1.00: * HA ALA 47 + HB2 GLN 50 OK 100 100 100 100 4.1-4.6 1341=96, 6581/6590=67...(12) HA ALA 24 - HB2 GLN 50 far 4 85 5 - 5.8-8.1 HA HIS 59 - HD2 LYS 58 far 0 88 0 - 6.9-7.5 HA VAL 29 - HD2 LYS 31 far 0 100 0 - 7.7-11.0 HA VAL 29 - HD3 LYS 31 far 0 100 0 - 7.9-10.2 HA SER 38 - HB2 GLN 50 far 0 98 0 - 8.0-10.8 HA ILE 28 - HD3 LYS 31 far 0 87 0 - 9.3-11.7 HA ILE 28 - HD2 LYS 31 far 0 87 0 - 9.8-12.3 Violated in 1 structures by 0.00 A. Peak 1402 from cnoeabs.peaks (8.05, 1.63, 28.67 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 50 + HB2 GLN 50 OK 100 100 100 100 3.5-3.6 4.0=100 H THR 8 - HD2 LYS 31 far 0 91 0 - 9.5-15.0 Violated in 0 structures by 0.00 A. Peak 1403 from cnoeabs.peaks (3.70, 1.63, 28.67 ppm; 3.99 A): 3 out of 9 assignments used, quality = 1.00: * HA GLN 50 + HB2 GLN 50 OK 100 100 100 100 2.4-2.6 3.0=100 HA LEU 55 + HD2 LYS 58 OK 90 95 95 100 2.0-5.6 9565/1.8=64, 9564/3.0=49...(28) HA GLU 63 + HG13 ILE 67 OK 63 64 100 98 2.7-3.9 9663/2.1=41, ~10469=35...(26) HB3 SER 38 - HB2 GLN 50 far 0 100 0 - 8.3-10.4 HA LEU 55 - HG13 ILE 67 far 0 80 0 - 9.2-10.8 HA GLU 63 - HD2 LYS 58 far 0 80 0 - 9.2-12.4 HD2 PRO 35 - HD3 LYS 31 far 0 100 0 - 9.2-16.6 HD2 PRO 35 - HD2 LYS 31 far 0 100 0 - 9.3-16.4 HA LEU 55 - HB2 GLN 50 far 0 99 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 1404 from cnoeabs.peaks (1.63, 1.63, 28.67 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB2 GLN 50 + HB2 GLN 50 OK 100 100 - 100 HD2 LYS 31 + HD2 LYS 31 OK 100 100 - 100 HD3 LYS 31 + HD3 LYS 31 OK 100 100 - 100 HD2 LYS 58 + HD2 LYS 58 OK 97 97 - 100 HG13 ILE 67 + HG13 ILE 67 OK 61 61 - 100 Peak 1405 from cnoeabs.peaks (1.03, 1.63, 28.67 ppm; 3.76 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLN 50 + HB2 GLN 50 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 37 + HD2 LYS 58 OK 27 66 50 81 4.5-6.3 9186/3.0=38...(8) QG2 THR 37 - HB2 GLN 50 poor 14 71 20 - 4.9-7.2 QG2 THR 33 - HD3 LYS 31 far 0 98 0 - 7.6-9.9 QG2 THR 33 - HD2 LYS 31 far 0 98 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 1406 from cnoeabs.peaks (2.39, 1.63, 28.67 ppm; 4.95 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLN 50 + HB2 GLN 50 OK 100 100 100 100 2.7-2.9 3.0=100 HG2 GLU 56 - HG13 ILE 67 poor 16 81 20 - 5.9-8.4 HG2 GLU 56 - HD2 LYS 58 far 0 96 0 - 6.8-10.5 HB2 PHE 41 - HB2 GLN 50 far 0 100 0 - 8.4-10.9 HG2 GLU 56 - HB2 GLN 50 far 0 100 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 1407 from cnoeabs.peaks (2.04, 1.63, 28.67 ppm; 3.97 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLN 50 + HB2 GLN 50 OK 100 100 100 100 2.7-2.9 3.0=100 HB2 GLN 49 - HB2 GLN 50 far 0 95 0 - 5.5-6.3 HG2 GLN 27 - HD2 LYS 58 far 0 73 0 - 7.2-10.1 HB2 TYR 39 - HB2 GLN 50 far 0 99 0 - 8.6-10.7 Violated in 0 structures by 0.00 A. Peak 1410 from cnoeabs.peaks (7.70, 1.63, 28.67 ppm; 4.77 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 51 + HB2 GLN 50 OK 100 100 100 100 3.2-3.9 4.6=100 H VAL 69 - HG13 ILE 67 far 0 78 0 - 6.3-6.7 H TYR 39 - HB2 GLN 50 far 0 96 0 - 6.6-9.7 Violated in 0 structures by 0.00 A. Peak 1411 from cnoeabs.peaks (4.23, 1.03, 28.67 ppm; 5.16 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 47 + HB3 GLN 50 OK 100 100 100 100 2.5-3.0 1342=100, 1401/1.8=92...(12) HA ALA 24 - HB3 GLN 50 poor 19 85 55 41 5.6-7.6 9224/10754=17...(6) HA SER 38 - HB3 GLN 50 far 0 98 0 - 8.6-11.5 Violated in 0 structures by 0.00 A. Peak 1412 from cnoeabs.peaks (8.05, 1.03, 28.67 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 50 + HB3 GLN 50 OK 100 100 100 100 2.3-2.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 1413 from cnoeabs.peaks (3.70, 1.03, 28.67 ppm; 4.51 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 50 + HB3 GLN 50 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 SER 38 - HB3 GLN 50 far 0 100 0 - 9.2-11.3 HA LEU 55 - HB3 GLN 50 far 0 99 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 1414 from cnoeabs.peaks (1.63, 1.03, 28.67 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLN 50 + HB3 GLN 50 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 44 - HB3 GLN 50 far 0 100 0 - 8.2-11.2 HB2 LEU 70 - HB3 GLN 50 far 0 93 0 - 9.3-11.0 HB2 LEU 55 - HB3 GLN 50 far 0 91 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 1415 from cnoeabs.peaks (1.03, 1.03, 28.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 50 + HB3 GLN 50 OK 100 100 - 100 Peak 1416 from cnoeabs.peaks (2.39, 1.03, 28.67 ppm; 4.87 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 50 + HB3 GLN 50 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 PHE 41 - HB3 GLN 50 far 0 100 0 - 7.8-10.1 Violated in 0 structures by 0.00 A. Peak 1417 from cnoeabs.peaks (2.04, 1.03, 28.67 ppm; 4.64 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLN 50 + HB3 GLN 50 OK 100 100 100 100 2.2-2.8 3.0=100 HB2 GLN 49 + HB3 GLN 50 OK 82 95 100 87 4.7-5.3 4.3/6591=61, 1394/3.0=39...(6) HB2 TYR 39 - HB3 GLN 50 far 0 99 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 1420 from cnoeabs.peaks (7.70, 1.03, 28.67 ppm; 5.18 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 51 + HB3 GLN 50 OK 100 100 100 100 2.3-3.2 4.6=100 H TYR 39 - HB3 GLN 50 far 0 96 0 - 6.7-9.7 Violated in 0 structures by 0.00 A. Peak 1421 from cnoeabs.peaks (8.05, 2.39, 34.36 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 50 + HG2 GLN 50 OK 100 100 100 100 2.4-3.2 6592=100, 1430/1.8=73...(14) Violated in 0 structures by 0.00 A. Peak 1422 from cnoeabs.peaks (3.70, 2.39, 34.36 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 50 + HG2 GLN 50 OK 100 100 100 100 2.2-3.8 1393=100, 1431/1.8=77...(14) HB3 SER 38 - HG2 GLN 50 far 0 100 0 - 9.7-13.0 Violated in 5 structures by 0.02 A. Peak 1423 from cnoeabs.peaks (1.63, 2.39, 34.36 ppm; 4.08 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLN 50 + HG2 GLN 50 OK 100 100 100 100 2.7-2.9 3.0=100 HB2 ARG 44 - HG2 GLN 50 far 0 100 0 - 7.4-10.7 HB3 PRO 43 - HG2 GLN 50 far 0 96 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 1424 from cnoeabs.peaks (1.03, 2.39, 34.36 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 50 + HG2 GLN 50 OK 100 100 100 100 2.2-2.9 3.0=100 QG2 THR 37 - HG2 GLN 50 far 0 71 0 - 6.9-9.2 Violated in 0 structures by 0.00 A. Peak 1425 from cnoeabs.peaks (2.39, 2.39, 34.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 50 + HG2 GLN 50 OK 100 100 - 100 Peak 1426 from cnoeabs.peaks (2.04, 2.39, 34.36 ppm; 3.07 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLN 50 + HG2 GLN 50 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 49 + HG2 GLN 50 OK 23 95 45 55 3.6-5.4 4.3/6592=29...(6) HB2 TYR 39 - HG2 GLN 50 far 0 99 0 - 8.8-12.8 Violated in 0 structures by 0.00 A. Peak 1427 from cnoeabs.peaks (6.37, 2.39, 34.36 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 50 + HG2 GLN 50 OK 100 100 100 100 3.6-4.1 3.5=100 QE TYR 39 - HG2 GLN 50 far 0 91 0 - 8.8-14.0 Violated in 0 structures by 0.00 A. Peak 1428 from cnoeabs.peaks (7.35, 2.39, 34.36 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * HE22 GLN 50 + HG2 GLN 50 OK 100 100 100 100 2.5-3.6 3.5=100 HZ3 TRP 42 - HG2 GLN 50 far 0 96 0 - 8.2-10.7 Violated in 0 structures by 0.00 A. Peak 1429 from cnoeabs.peaks (7.70, 2.39, 34.36 ppm; 5.41 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 51 + HG2 GLN 50 OK 100 100 100 100 4.3-4.9 6617/6592=93...(9) H TYR 39 - HG2 GLN 50 far 0 96 0 - 7.5-12.1 Violated in 0 structures by 0.00 A. Peak 1430 from cnoeabs.peaks (8.05, 2.04, 34.36 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 50 + HG3 GLN 50 OK 100 100 100 100 1.9-3.2 6592/1.8=85, 3.0/1431=60...(16) Violated in 0 structures by 0.00 A. Peak 1431 from cnoeabs.peaks (3.70, 2.04, 34.36 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 50 + HG3 GLN 50 OK 100 100 100 100 2.4-3.7 3.9=74, 1393/1.8=72...(15) Violated in 5 structures by 0.03 A. Peak 1432 from cnoeabs.peaks (1.63, 2.04, 34.36 ppm; 4.05 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLN 50 + HG3 GLN 50 OK 100 100 100 100 2.7-2.9 3.0=100 HB2 ARG 44 - HG3 GLN 50 far 0 100 0 - 6.8-10.1 HB3 PRO 43 - HG3 GLN 50 far 0 96 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 1433 from cnoeabs.peaks (1.03, 2.04, 34.36 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 50 + HG3 GLN 50 OK 100 100 100 100 2.2-2.8 3.0=100 QG2 THR 37 - HG3 GLN 50 far 0 71 0 - 7.2-9.2 Violated in 0 structures by 0.00 A. Peak 1434 from cnoeabs.peaks (2.39, 2.04, 34.36 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 50 + HG3 GLN 50 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 41 - HG3 GLN 50 far 0 100 0 - 7.6-10.5 Violated in 0 structures by 0.00 A. Peak 1435 from cnoeabs.peaks (2.04, 2.04, 34.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 50 + HG3 GLN 50 OK 100 100 - 100 Peak 1436 from cnoeabs.peaks (6.37, 2.04, 34.36 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 50 + HG3 GLN 50 OK 100 100 100 100 3.5-3.7 3.5=100 QE TYR 39 - HG3 GLN 50 far 0 91 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 1437 from cnoeabs.peaks (7.35, 2.04, 34.36 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HE22 GLN 50 + HG3 GLN 50 OK 100 100 100 100 2.3-2.7 3.5=100 HZ3 TRP 42 - HG3 GLN 50 far 0 96 0 - 8.2-10.4 Violated in 0 structures by 0.00 A. Peak 1438 from cnoeabs.peaks (7.70, 2.04, 34.36 ppm; 5.29 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 51 + HG3 GLN 50 OK 100 100 100 100 4.3-5.0 6619/3.0=88, 3.6/1431=87...(9) H TYR 39 - HG3 GLN 50 far 0 96 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 1439 from cnoeabs.peaks (7.70, 3.47, 57.31 ppm; 3.77 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 51 + HA LEU 51 OK 100 100 100 100 2.8-2.9 2.9=100 H LEU 51 + HA GLN 49 OK 65 72 100 90 3.8-4.6 6617/3.6=53, 6616=46...(11) H TYR 39 - HA LEU 51 far 0 96 0 - 7.2-9.9 H VAL 69 - HA LEU 51 far 0 98 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 1440 from cnoeabs.peaks (3.47, 3.47, 57.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 51 + HA LEU 51 OK 100 100 - 100 HA GLN 49 + HA GLN 49 OK 66 66 - 100 Peak 1441 from cnoeabs.peaks (1.10, 3.47, 57.31 ppm; 3.43 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LEU 51 + HA LEU 51 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 51 + HA LEU 51 OK 99 100 100 100 2.2-3.7 2.1/1475=58, 1467=55...(29) HB2 LEU 51 - HA GLN 49 poor 12 72 30 56 4.6-6.8 4.0/6616=17, 4.2/6634=17...(6) HG LEU 51 - HA GLN 49 far 7 71 10 - 4.8-7.8 HG3 ARG 66 - HA LEU 51 far 0 81 0 - 8.5-10.1 HG3 ARG 66 - HA GLN 49 far 0 51 0 - 9.0-12.2 Violated in 0 structures by 0.00 A. Peak 1442 from cnoeabs.peaks (1.48, 3.47, 57.31 ppm; 4.07 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LEU 51 + HA LEU 51 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 51 + HA GLN 49 OK 33 72 60 76 4.7-6.5 6640/6634=30, 1459=28...(7) HB2 LEU 36 - HA LEU 51 far 0 84 0 - 6.5-9.9 QB ALA 45 - HA LEU 51 far 0 96 0 - 7.7-9.5 QB ALA 45 - HA GLN 49 far 0 65 0 - 7.7-8.6 HG3 LYS 58 - HA LEU 51 far 0 94 0 - 8.1-11.9 HD3 LYS 13 - HA LEU 51 far 0 100 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 1443 from cnoeabs.peaks (1.11, 3.47, 57.31 ppm; 3.43 A): 2 out of 9 assignments used, quality = 1.00: * HG LEU 51 + HA LEU 51 OK 100 100 100 100 2.2-3.7 2.1/1475=58, 1467=55...(29) HB2 LEU 51 + HA LEU 51 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 51 - HA GLN 49 poor 12 71 30 56 4.6-6.8 4.0/6616=17, 4.2/6634=17...(6) HG LEU 51 - HA GLN 49 far 7 72 10 - 4.8-7.8 QD1 LEU 36 - HA LEU 51 far 0 59 0 - 7.2-8.3 HG3 ARG 66 - HA LEU 51 far 0 91 0 - 8.5-10.1 HG3 LYS 13 - HA LEU 51 far 0 61 0 - 8.9-12.3 HG3 ARG 66 - HA GLN 49 far 0 60 0 - 9.0-12.2 HG2 LYS 13 - HA LEU 51 far 0 61 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 1444 from cnoeabs.peaks (0.48, 3.47, 57.31 ppm; 3.63 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 51 + HA LEU 51 OK 100 100 100 100 3.4-4.1 1475=89, 1477/3.0=68...(30) HB2 LYS 52 + HA GLN 49 OK 62 72 95 92 4.2-5.3 1504=38, 3.4/9422=34...(9) QD2 LEU 51 - HA GLN 49 far 7 72 10 - 5.1-6.7 HB2 LYS 52 - HA LEU 51 far 0 100 0 - 6.6-6.6 QG2 VAL 14 - HA LEU 51 far 0 85 0 - 8.7-9.7 Violated in 10 structures by 0.06 A. Peak 1445 from cnoeabs.peaks (0.86, 3.47, 57.31 ppm; 3.10 A): 2 out of 10 assignments used, quality = 1.00: * QD1 LEU 51 + HA LEU 51 OK 100 100 100 100 2.0-3.7 1483=70, 2.1/1475=47...(31) QG2 VAL 25 + HA LEU 51 OK 47 99 60 79 3.1-4.9 1483=23, 2.1/10427=17...(18) QD1 LEU 51 - HA GLN 49 far 4 72 5 - 3.9-6.9 QD1 LEU 12 - HA LEU 51 far 0 99 0 - 5.3-6.2 QG1 VAL 69 - HA LEU 51 far 0 68 0 - 6.3-8.1 QG2 VAL 25 - HA GLN 49 far 0 69 0 - 7.4-8.8 QD1 LEU 12 - HA GLN 49 far 0 69 0 - 7.9-8.5 QG1 VAL 69 - HA GLN 49 far 0 41 0 - 9.5-10.8 QG2 VAL 103 - HA LEU 51 far 0 61 0 - 9.5-12.7 QG1 VAL 103 - HA LEU 51 far 0 97 0 - 9.5-12.6 Violated in 1 structures by 0.00 A. Peak 1446 from cnoeabs.peaks (8.09, 3.47, 57.31 ppm; 3.90 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 52 + HA LEU 51 OK 100 100 100 100 3.5-3.6 3.6=100 H LYS 52 + HA GLN 49 OK 71 72 100 99 3.3-3.7 6597/3.6=67, 6634=49...(14) Violated in 0 structures by 0.00 A. Peak 1447 from cnoeabs.peaks (7.64, 3.47, 57.31 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 54 + HA LEU 51 OK 100 100 100 100 3.3-3.7 6677=100, 6685/1448=50...(16) H GLU 54 - HA GLN 49 far 0 72 0 - 5.9-6.9 Violated in 0 structures by 0.00 A. Peak 1448 from cnoeabs.peaks (1.96, 3.47, 57.31 ppm; 4.22 A): 1 out of 8 assignments used, quality = 0.99: * HB2 GLU 54 + HA LEU 51 OK 99 100 100 99 2.5-5.0 1.8/1449=72...(13) HB VAL 69 - HA LEU 51 far 0 96 0 - 6.6-8.3 HB3 LEU 70 - HA GLN 49 far 0 70 0 - 7.6-8.6 HB2 GLU 54 - HA GLN 49 far 0 72 0 - 7.7-9.9 HB3 LEU 70 - HA LEU 51 far 0 99 0 - 8.4-9.6 HB2 GLN 27 - HA LEU 51 far 0 94 0 - 9.9-12.0 HB VAL 69 - HA GLN 49 far 0 66 0 - 9.9-11.5 HB3 GLN 27 - HA LEU 51 far 0 91 0 - 10.0-11.7 Violated in 4 structures by 0.06 A. Peak 1449 from cnoeabs.peaks (2.14, 3.47, 57.31 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 54 + HA LEU 51 OK 100 100 100 100 2.1-4.3 1.8/1448=82...(13) HB3 GLU 54 - HA GLN 49 far 0 72 0 - 7.5-9.5 Violated in 0 structures by 0.00 A. Peak 1450 from cnoeabs.peaks (7.70, 1.10, 40.21 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 51 + HB2 LEU 51 OK 100 100 100 100 2.1-3.5 4.0=100 H VAL 69 - HB2 LEU 51 far 0 98 0 - 6.6-9.9 H TYR 39 - HB2 LEU 51 far 0 96 0 - 8.3-11.4 Violated in 0 structures by 0.00 A. Peak 1451 from cnoeabs.peaks (3.47, 1.10, 40.21 ppm; 4.07 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 51 + HB2 LEU 51 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLN 49 + HB2 LEU 51 OK 30 97 45 68 4.6-6.8 1354/4.2=27, 1459/1.8=25...(7) HA ARG 66 - HB2 LEU 51 far 0 98 0 - 5.7-9.3 HB2 SER 38 - HB2 LEU 51 far 0 93 0 - 8.1-11.5 Violated in 0 structures by 0.00 A. Peak 1452 from cnoeabs.peaks (1.10, 1.10, 40.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 51 + HB2 LEU 51 OK 100 100 - 100 Peak 1453 from cnoeabs.peaks (1.48, 1.10, 40.21 ppm; 3.57 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 51 + HB2 LEU 51 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 36 - HB2 LEU 51 far 0 84 0 - 7.5-11.6 QB ALA 45 - HB2 LEU 51 far 0 96 0 - 7.9-10.6 HB ILE 77 - HB2 LEU 51 far 0 88 0 - 8.7-11.2 HG3 LYS 58 - HB2 LEU 51 far 0 94 0 - 8.9-13.9 HD3 LYS 13 - HB2 LEU 51 far 0 100 0 - 9.2-13.1 Violated in 0 structures by 0.00 A. Peak 1454 from cnoeabs.peaks (1.11, 1.10, 40.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HB2 LEU 51 + HB2 LEU 51 OK 100 100 - 100 Reference assignment not found: HG LEU 51 - HB2 LEU 51 Peak 1455 from cnoeabs.peaks (0.48, 1.10, 40.21 ppm; 3.47 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 51 + HB2 LEU 51 OK 100 100 100 100 2.0-2.5 3.1=100 HB2 LYS 52 - HB2 LEU 51 far 0 100 0 - 5.1-7.4 QG2 VAL 14 - HB2 LEU 51 far 0 85 0 - 7.0-8.6 HG12 ILE 77 - HB2 LEU 51 far 0 88 0 - 8.0-10.7 Violated in 0 structures by 0.00 A. Peak 1456 from cnoeabs.peaks (0.86, 1.10, 40.21 ppm; 3.63 A): 3 out of 8 assignments used, quality = 1.00: * QD1 LEU 51 + HB2 LEU 51 OK 100 100 100 100 2.1-3.2 3.1=100 QG2 VAL 25 + HB2 LEU 51 OK 93 99 100 94 1.9-5.0 1464/1.8=24, 1480/3.1=23...(31) QD1 LEU 12 + HB2 LEU 51 OK 74 99 100 75 4.0-4.8 1480/3.1=22, 1464/1.8=20...(15) QG1 VAL 69 - HB2 LEU 51 poor 14 68 20 - 5.0-7.7 QG2 VAL 103 - HB2 LEU 51 far 0 61 0 - 8.4-12.7 QG2 ILE 11 - HB2 LEU 51 far 0 100 0 - 8.8-11.5 QG2 VAL 102 - HB2 LEU 51 far 0 94 0 - 8.9-10.1 QG1 VAL 103 - HB2 LEU 51 far 0 97 0 - 9.0-12.5 Violated in 0 structures by 0.00 A. Peak 1457 from cnoeabs.peaks (8.09, 1.10, 40.21 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 52 + HB2 LEU 51 OK 100 100 100 100 2.4-4.2 4.2=100 Violated in 0 structures by 0.00 A. Peak 1458 from cnoeabs.peaks (7.70, 1.48, 40.21 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 51 + HB3 LEU 51 OK 100 100 100 100 2.1-3.5 4.0=100 H VAL 69 - HB3 LEU 51 far 0 98 0 - 6.7-9.8 H TYR 39 - HB3 LEU 51 far 0 96 0 - 8.2-11.4 Violated in 0 structures by 0.00 A. Peak 1459 from cnoeabs.peaks (3.47, 1.48, 40.21 ppm; 4.43 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 51 + HB3 LEU 51 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 49 + HB3 LEU 51 OK 58 97 75 80 4.7-6.5 1354/6640=37...(7) HA ARG 66 - HB3 LEU 51 far 5 98 5 - 5.9-9.4 HB2 SER 38 - HB3 LEU 51 far 0 93 0 - 8.5-11.3 Violated in 0 structures by 0.00 A. Peak 1460 from cnoeabs.peaks (1.10, 1.48, 40.21 ppm; 3.25 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 51 + HB3 LEU 51 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 51 + HB3 LEU 51 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 66 - HB3 LEU 51 far 0 81 0 - 6.9-10.6 Violated in 0 structures by 0.00 A. Peak 1461 from cnoeabs.peaks (1.48, 1.48, 40.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 51 + HB3 LEU 51 OK 100 100 - 100 Peak 1462 from cnoeabs.peaks (1.11, 1.48, 40.21 ppm; 3.25 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 51 + HB3 LEU 51 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 51 + HB3 LEU 51 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 66 - HB3 LEU 51 far 0 91 0 - 6.9-10.6 QD1 LEU 36 - HB3 LEU 51 far 0 59 0 - 8.4-10.1 HG3 LYS 13 - HB3 LEU 51 far 0 61 0 - 8.8-12.4 HG2 LYS 13 - HB3 LEU 51 far 0 61 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 1463 from cnoeabs.peaks (0.48, 1.48, 40.21 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 51 + HB3 LEU 51 OK 100 100 100 100 2.1-2.8 3.1=100 HB2 LYS 52 - HB3 LEU 51 far 0 100 0 - 5.5-7.3 QG2 VAL 14 - HB3 LEU 51 far 0 85 0 - 7.3-8.7 HG12 ILE 77 - HB3 LEU 51 far 0 88 0 - 7.8-10.3 Violated in 0 structures by 0.00 A. Peak 1464 from cnoeabs.peaks (0.86, 1.48, 40.21 ppm; 3.74 A): 3 out of 8 assignments used, quality = 1.00: * QD1 LEU 51 + HB3 LEU 51 OK 100 100 100 100 2.2-3.2 3.1=100 QG2 VAL 25 + HB3 LEU 51 OK 95 99 100 96 2.5-5.2 1456/1.8=27...(28) QD1 LEU 12 + HB3 LEU 51 OK 77 99 100 78 4.1-4.9 1480/1477=25...(14) QG1 VAL 69 - HB3 LEU 51 far 7 68 10 - 5.1-7.9 QG1 VAL 103 - HB3 LEU 51 far 0 97 0 - 8.9-12.4 QG2 VAL 102 - HB3 LEU 51 far 0 94 0 - 9.0-10.4 QG2 ILE 11 - HB3 LEU 51 far 0 100 0 - 9.5-11.3 QG2 VAL 103 - HB3 LEU 51 far 0 61 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 1465 from cnoeabs.peaks (8.09, 1.48, 40.21 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 52 + HB3 LEU 51 OK 100 100 100 100 2.4-3.8 6640=100, 6643/3.1=65...(17) Violated in 0 structures by 0.00 A. Peak 1466 from cnoeabs.peaks (7.70, 1.11, 26.59 ppm; 4.50 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 51 + HG LEU 51 OK 100 100 100 100 2.1-4.5 6629/2.1=87, 4.8=83...(21) H VAL 69 - HG LEU 51 far 0 98 0 - 6.7-9.1 H TYR 39 - HG LEU 51 far 0 96 0 - 7.6-11.4 Violated in 1 structures by 0.00 A. Peak 1467 from cnoeabs.peaks (3.47, 1.11, 26.59 ppm; 4.17 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 51 + HG LEU 51 OK 100 100 100 100 2.2-3.7 4.3=93, 1475/2.1=81...(31) HA GLN 49 - HG LEU 51 far 10 97 10 - 4.8-7.8 HA ARG 66 - HG LEU 51 far 5 98 5 - 5.6-8.3 HB2 SER 38 - HG LEU 51 far 0 93 0 - 7.8-11.8 Violated in 0 structures by 0.00 A. Peak 1468 from cnoeabs.peaks (1.10, 1.11, 26.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HG LEU 51 + HG LEU 51 OK 100 100 - 100 Reference assignment not found: HB2 LEU 51 - HG LEU 51 Peak 1469 from cnoeabs.peaks (1.48, 1.11, 26.59 ppm; 3.66 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 51 + HG LEU 51 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 36 - HG LEU 51 far 0 84 0 - 6.2-10.9 HD3 LYS 13 - HG LEU 51 far 0 100 0 - 8.3-13.2 QB ALA 45 - HG LEU 51 far 0 96 0 - 8.4-10.4 HG3 LYS 58 - HG LEU 51 far 0 94 0 - 8.7-13.0 HD2 LYS 13 - HG LEU 51 far 0 100 0 - 9.3-13.2 HB ILE 77 - HG LEU 51 far 0 88 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 1470 from cnoeabs.peaks (1.11, 1.11, 26.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 51 + HG LEU 51 OK 100 100 - 100 Peak 1471 from cnoeabs.peaks (0.48, 1.11, 26.59 ppm; 3.47 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 51 + HG LEU 51 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LYS 52 - HG LEU 51 poor 20 100 20 - 4.7-8.2 QG2 VAL 14 - HG LEU 51 far 0 85 0 - 7.2-8.8 HG12 ILE 77 - HG LEU 51 far 0 88 0 - 8.6-10.5 QD2 LEU 15 - HG LEU 51 far 0 65 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 1472 from cnoeabs.peaks (0.86, 1.11, 26.59 ppm; 3.32 A): 3 out of 8 assignments used, quality = 1.00: * QD1 LEU 51 + HG LEU 51 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 25 + HG LEU 51 OK 93 99 100 94 1.9-4.1 1480/2.1=26, ~10911=22...(31) QD1 LEU 12 + HG LEU 51 OK 71 99 95 76 3.6-5.0 1480/2.1=25, ~8070=15...(18) QG1 VAL 69 - HG LEU 51 far 3 68 5 - 4.6-6.8 QG1 VAL 103 - HG LEU 51 far 0 97 0 - 7.7-12.5 QG2 VAL 103 - HG LEU 51 far 0 61 0 - 7.9-11.8 QG2 ILE 11 - HG LEU 51 far 0 100 0 - 8.4-10.7 QG2 VAL 102 - HG LEU 51 far 0 94 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 1473 from cnoeabs.peaks (8.09, 1.11, 26.59 ppm; 5.76 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 52 + HG LEU 51 OK 100 100 100 100 2.5-5.0 6643/2.1=100...(18) Violated in 0 structures by 0.00 A. Peak 1474 from cnoeabs.peaks (7.70, 0.48, 25.53 ppm; 4.04 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 51 + QD2 LEU 51 OK 100 100 100 100 3.6-4.3 6629=100, 2.9/1475=65...(22) H VAL 69 + QD2 LEU 51 OK 28 98 35 83 5.1-6.2 2182/11169=73...(4) H TYR 39 - QD2 LEU 51 far 0 96 0 - 7.1-8.8 Violated in 10 structures by 0.02 A. Peak 1475 from cnoeabs.peaks (3.47, 0.48, 25.53 ppm; 3.77 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 51 + QD2 LEU 51 OK 100 100 100 100 3.4-4.1 3.9=88, 3.0/1477=73...(30) HA GLN 49 - QD2 LEU 51 far 10 97 10 - 5.1-6.7 HA ARG 66 - QD2 LEU 51 far 0 98 0 - 5.4-6.9 HB2 SER 38 - QD2 LEU 51 far 0 93 0 - 8.1-9.5 Violated in 9 structures by 0.07 A. Peak 1476 from cnoeabs.peaks (1.10, 0.48, 25.53 ppm; 2.78 A): 2 out of 5 assignments used, quality = 1.00: HG LEU 51 + QD2 LEU 51 OK 100 100 100 100 2.1-2.1 2.1=100 * HB2 LEU 51 + QD2 LEU 51 OK 99 100 100 99 2.0-2.5 3.1=70, 1.8/1477=62...(24) HG3 ARG 66 - QD2 LEU 51 far 0 81 0 - 6.3-8.6 HB VAL 14 - QD2 LEU 51 far 0 93 0 - 7.2-8.6 QG2 THR 8 - QD2 LEU 51 far 0 92 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 1477 from cnoeabs.peaks (1.48, 0.48, 25.53 ppm; 2.88 A): 1 out of 7 assignments used, quality = 0.99: * HB3 LEU 51 + QD2 LEU 51 OK 99 100 100 99 2.1-2.8 3.1=78, 1485/2.1=39...(24) HB2 LEU 36 - QD2 LEU 51 far 0 84 0 - 6.3-9.3 HB ILE 77 - QD2 LEU 51 far 0 88 0 - 6.6-7.9 HD3 LYS 13 - QD2 LEU 51 far 0 100 0 - 6.8-9.9 HD2 LYS 13 - QD2 LEU 51 far 0 100 0 - 7.6-9.7 QB ALA 45 - QD2 LEU 51 far 0 96 0 - 8.0-9.0 HG3 LYS 58 - QD2 LEU 51 far 0 94 0 - 8.7-12.2 Violated in 0 structures by 0.00 A. Peak 1478 from cnoeabs.peaks (1.11, 0.48, 25.53 ppm; 2.78 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 51 + QD2 LEU 51 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 51 + QD2 LEU 51 OK 99 100 100 99 2.0-2.5 3.1=70, 1.8/1477=62...(24) HG3 LYS 13 - QD2 LEU 51 far 0 61 0 - 5.6-8.7 HG2 LYS 13 - QD2 LEU 51 far 0 61 0 - 5.9-9.1 HG3 ARG 66 - QD2 LEU 51 far 0 91 0 - 6.3-8.6 QD1 LEU 36 - QD2 LEU 51 far 0 59 0 - 7.2-8.5 HB VAL 14 - QD2 LEU 51 far 0 98 0 - 7.2-8.6 QG2 THR 8 - QD2 LEU 51 far 0 82 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 1479 from cnoeabs.peaks (0.48, 0.48, 25.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 51 + QD2 LEU 51 OK 100 100 - 100 Peak 1480 from cnoeabs.peaks (0.86, 0.48, 25.53 ppm; 2.40 A): 3 out of 10 assignments used, quality = 1.00: * QD1 LEU 51 + QD2 LEU 51 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 VAL 25 + QD2 LEU 51 OK 76 99 100 77 1.8-3.7 1487=23, 2.1/10911=20...(26) QD1 LEU 12 + QD2 LEU 51 OK 74 99 100 75 1.7-2.6 1487=25, 2.1/8070=11...(22) QG1 VAL 69 - QD2 LEU 51 far 7 68 10 - 3.5-5.2 QG1 VAL 103 - QD2 LEU 51 far 0 97 0 - 5.8-9.2 QG2 VAL 103 - QD2 LEU 51 far 0 61 0 - 5.8-8.5 QG2 VAL 102 - QD2 LEU 51 far 0 94 0 - 5.8-7.0 QG2 ILE 11 - QD2 LEU 51 far 0 100 0 - 6.4-7.9 QD1 LEU 17 - QD2 LEU 51 far 0 91 0 - 8.8-11.2 HG LEU 15 - QD2 LEU 51 far 0 96 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 1481 from cnoeabs.peaks (8.09, 0.48, 25.53 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 52 + QD2 LEU 51 OK 100 100 100 100 3.8-4.8 6643/2.1=83...(18) Violated in 7 structures by 0.06 A. Peak 1482 from cnoeabs.peaks (7.70, 0.86, 23.70 ppm; 3.86 A): 2 out of 11 assignments used, quality = 1.00: * H LEU 51 + QD1 LEU 51 OK 100 100 100 100 1.8-4.3 6630=72, 6629/2.1=70...(24) H VAL 69 + QG2 VAL 25 OK 42 78 95 56 4.4-6.8 6931/11167=18...(9) H LEU 51 - QG2 VAL 25 poor 17 83 20 - 4.9-6.5 H VAL 69 - QD1 LEU 51 far 5 98 5 - 5.4-8.6 H TYR 39 - QD1 LEU 51 far 5 96 5 - 4.9-8.7 H VAL 69 - QD1 LEU 12 far 0 90 0 - 5.4-6.3 H LEU 51 - QD1 LEU 12 far 0 94 0 - 5.5-6.6 H TYR 39 - QG2 VAL 25 far 0 75 0 - 6.7-8.7 H TYR 39 - QD1 LEU 12 far 0 87 0 - 7.7-8.8 QD PHE 79 - QD1 LEU 12 far 0 92 0 - 8.8-10.4 HE3 TRP 16 - QD1 LEU 12 far 0 88 0 - 8.8-11.2 Violated in 7 structures by 0.03 A. Peak 1483 from cnoeabs.peaks (3.47, 0.86, 23.70 ppm; 3.02 A): 2 out of 13 assignments used, quality = 1.00: * HA LEU 51 + QD1 LEU 51 OK 100 100 100 100 2.0-3.7 1445=63, 1475/2.1=44...(32) HA LEU 51 + QG2 VAL 25 OK 33 83 50 79 3.1-4.9 1445=30, 10427/2.1=15...(18) HA ARG 66 - QG2 VAL 25 poor 9 78 30 38 4.2-5.8 8422/8071=11...(8) HA GLN 49 - QD1 LEU 51 far 5 97 5 - 3.9-6.9 HA ARG 66 - QD1 LEU 51 far 0 98 0 - 4.7-8.6 HA LEU 51 - QD1 LEU 12 far 0 94 0 - 5.3-6.2 HB2 SER 38 - QD1 LEU 51 far 0 93 0 - 6.0-9.1 HA ARG 66 - QD1 LEU 12 far 0 90 0 - 6.8-8.1 HB2 SER 38 - QG2 VAL 25 far 0 72 0 - 7.0-9.1 HA GLN 49 - QG2 VAL 25 far 0 77 0 - 7.4-8.8 HA GLN 49 - QD1 LEU 12 far 0 88 0 - 7.9-8.5 HB3 TRP 80 - QD1 LEU 12 far 0 93 0 - 8.6-10.4 HB2 SER 38 - QD1 LEU 12 far 0 83 0 - 9.2-9.8 Violated in 2 structures by 0.01 A. Peak 1484 from cnoeabs.peaks (1.10, 0.86, 23.70 ppm; 2.70 A): 5 out of 14 assignments used, quality = 1.00: HG LEU 51 + QD1 LEU 51 OK 100 100 100 100 2.1-2.1 2.1=100 * HB2 LEU 51 + QD1 LEU 51 OK 98 100 100 98 2.1-3.2 3.1=64, 1.8/1485=38...(21) HG LEU 51 + QG2 VAL 25 OK 66 81 100 82 1.9-4.1 2.1/1480=20, 1472=19...(26) HB2 LEU 51 + QG2 VAL 25 OK 37 83 60 74 1.9-5.0 1456=14, 1.8/1485=14...(23) HG LEU 51 + QD1 LEU 12 OK 33 93 60 60 3.6-5.0 2.1/1480=19, 1472=14...(14) HB2 LEU 51 - QD1 LEU 12 far 5 94 5 - 4.0-4.8 HB VAL 14 - QD1 LEU 12 far 0 83 0 - 5.3-6.3 HG3 ARG 66 - QD1 LEU 51 far 0 81 0 - 5.5-10.3 HG3 ARG 66 - QG2 VAL 25 far 0 60 0 - 6.4-7.9 QG2 THR 8 - QG2 VAL 25 far 0 71 0 - 6.7-8.4 HB VAL 14 - QG2 VAL 25 far 0 72 0 - 7.5-10.1 HB VAL 14 - QD1 LEU 51 far 0 93 0 - 7.8-10.1 HG3 ARG 66 - QD1 LEU 12 far 0 71 0 - 8.0-10.1 QG2 THR 8 - QD1 LEU 51 far 0 92 0 - 8.6-12.0 Violated in 0 structures by 0.00 A. Peak 1485 from cnoeabs.peaks (1.48, 0.86, 23.70 ppm; 2.84 A): 2 out of 20 assignments used, quality = 0.99: * HB3 LEU 51 + QD1 LEU 51 OK 99 100 100 99 2.2-3.2 3.1=75, 1477/2.1=59...(22) HB3 LEU 51 + QG2 VAL 25 OK 36 83 55 79 2.5-5.2 1477/1480=16...(23) HB2 LEU 36 - QG2 VAL 25 poor 20 63 40 79 3.1-6.2 8244/2.1=17, ~8944=16...(19) HB3 LEU 51 - QD1 LEU 12 poor 19 94 20 - 4.1-4.9 HD3 LYS 13 - QG2 VAL 25 far 0 82 0 - 4.7-7.5 HD3 LYS 13 - QD1 LEU 12 far 0 93 0 - 5.1-7.6 HB2 LEU 36 - QD1 LEU 51 far 0 84 0 - 5.6-9.9 HD2 LYS 13 - QG2 VAL 25 far 0 82 0 - 5.9-7.8 HB ILE 77 - QD1 LEU 12 far 0 78 0 - 6.0-6.9 QB ALA 45 - QD1 LEU 51 far 0 96 0 - 6.0-9.1 HD3 LYS 13 - QD1 LEU 51 far 0 100 0 - 6.3-9.8 HG3 LYS 58 - QD1 LEU 51 far 0 94 0 - 6.4-12.0 HD2 LYS 13 - QD1 LEU 12 far 0 93 0 - 6.6-7.8 HB ILE 77 - QD1 LEU 51 far 0 88 0 - 6.7-10.0 HG3 LYS 58 - QG2 VAL 25 far 0 73 0 - 6.9-10.1 HB2 LEU 36 - QD1 LEU 12 far 0 74 0 - 7.4-8.8 HD2 LYS 13 - QD1 LEU 51 far 0 100 0 - 7.6-10.1 QB ALA 45 - QD1 LEU 12 far 0 87 0 - 9.0-9.7 HB ILE 77 - QG2 VAL 25 far 0 67 0 - 9.1-12.1 QB ALA 45 - QG2 VAL 25 far 0 75 0 - 9.4-10.6 Violated in 8 structures by 0.09 A. Peak 1486 from cnoeabs.peaks (1.11, 0.86, 23.70 ppm; 2.70 A): 5 out of 23 assignments used, quality = 1.00: * HG LEU 51 + QD1 LEU 51 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 51 + QD1 LEU 51 OK 97 100 100 98 2.1-3.2 3.1=64, 1.8/1485=38...(21) HG LEU 51 + QG2 VAL 25 OK 68 83 100 83 1.9-4.1 2.1/1480=20, 1472=19...(28) HB2 LEU 51 + QG2 VAL 25 OK 36 81 60 74 1.9-5.0 1456=14, 1.8/1485=14...(24) HG LEU 51 + QD1 LEU 12 OK 34 94 60 61 3.6-5.0 2.1/1480=19, 1472=14...(15) HB2 LEU 51 - QD1 LEU 12 far 5 93 5 - 4.0-4.8 QD1 LEU 36 - QG2 VAL 25 far 2 43 5 - 3.6-6.2 HG3 LYS 13 - QG2 VAL 25 far 0 44 0 - 5.0-7.9 HG2 LYS 13 - QG2 VAL 25 far 0 44 0 - 5.0-6.8 HG2 LYS 13 - QD1 LEU 12 far 0 53 0 - 5.2-6.8 HG3 LYS 13 - QD1 LEU 12 far 0 53 0 - 5.2-7.0 HB VAL 14 - QD1 LEU 12 far 0 90 0 - 5.3-6.3 HG3 ARG 66 - QD1 LEU 51 far 0 91 0 - 5.5-10.3 QD1 LEU 36 - QD1 LEU 51 far 0 59 0 - 5.6-9.1 HG3 ARG 66 - QG2 VAL 25 far 0 70 0 - 6.4-7.9 HG3 LYS 13 - QD1 LEU 51 far 0 61 0 - 6.5-8.8 QG2 THR 8 - QG2 VAL 25 far 0 61 0 - 6.7-8.4 HG2 LYS 13 - QD1 LEU 51 far 0 61 0 - 6.8-8.9 HB VAL 14 - QG2 VAL 25 far 0 78 0 - 7.5-10.1 HB VAL 14 - QD1 LEU 51 far 0 98 0 - 7.8-10.1 HG3 ARG 66 - QD1 LEU 12 far 0 81 0 - 8.0-10.1 QD1 LEU 36 - QD1 LEU 12 far 0 51 0 - 8.1-8.9 QG2 THR 8 - QD1 LEU 51 far 0 82 0 - 8.6-12.0 Violated in 0 structures by 0.00 A. Peak 1487 from cnoeabs.peaks (0.48, 0.86, 23.70 ppm; 2.40 A): 4 out of 15 assignments used, quality = 1.00: * QD2 LEU 51 + QD1 LEU 51 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 51 + QD1 LEU 12 OK 70 94 100 75 1.7-2.6 1480=30, 8070/2.1=11...(21) QD2 LEU 51 + QG2 VAL 25 OK 66 83 100 79 1.8-3.7 1480=31, 10911/2.1=20...(25) QG2 VAL 14 + QD1 LEU 12 OK 49 75 100 65 3.1-3.8 8812=18, 8090/2.1=13...(18) HG12 ILE 77 - QD1 LEU 12 far 0 78 0 - 4.5-6.2 HB2 LYS 52 - QD1 LEU 51 far 0 100 0 - 4.8-7.3 QG2 VAL 14 - QD1 LEU 51 far 0 85 0 - 5.0-7.0 QG2 VAL 14 - QG2 VAL 25 far 0 64 0 - 5.4-7.7 HG12 ILE 77 - QD1 LEU 51 far 0 88 0 - 5.9-9.3 HB2 LYS 52 - QG2 VAL 25 far 0 82 0 - 6.5-8.0 QD2 LEU 15 - QD1 LEU 12 far 0 57 0 - 7.5-9.5 QD2 LEU 15 - QD1 LEU 51 far 0 65 0 - 7.8-11.6 HB2 LYS 52 - QD1 LEU 12 far 0 93 0 - 7.9-9.0 HG12 ILE 77 - QG2 VAL 25 far 0 67 0 - 8.1-11.2 QD2 LEU 15 - QG2 VAL 25 far 0 47 0 - 8.8-11.2 Violated in 0 structures by 0.00 A. Peak 1488 from cnoeabs.peaks (0.86, 0.86, 23.70 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QD1 LEU 51 + QD1 LEU 51 OK 100 100 - 100 QD1 LEU 12 + QD1 LEU 12 OK 91 91 - 100 QG2 VAL 25 + QG2 VAL 25 OK 80 80 - 100 Peak 1489 from cnoeabs.peaks (8.09, 0.86, 23.70 ppm; 4.96 A): 3 out of 3 assignments used, quality = 1.00: * H LYS 52 + QD1 LEU 51 OK 100 100 100 100 2.9-4.5 6643=100, 1481/2.1=89...(16) H LYS 52 + QG2 VAL 25 OK 71 83 100 86 4.5-6.1 3.6/1445=28...(9) H LYS 52 + QD1 LEU 12 OK 33 94 45 77 6.1-7.0 1481/1480=25...(8) Violated in 0 structures by 0.00 A. Peak 1490 from cnoeabs.peaks (8.09, 3.15, 60.30 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 52 + HA LYS 52 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1491 from cnoeabs.peaks (3.15, 3.15, 60.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 52 + HA LYS 52 OK 100 100 - 100 Peak 1492 from cnoeabs.peaks (0.47, 3.15, 60.30 ppm; 3.57 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 52 + HA LYS 52 OK 100 100 100 100 2.3-2.6 3.0=100 QD2 LEU 51 + HA LYS 52 OK 44 100 45 97 4.5-5.9 9410/8464=58...(16) Violated in 0 structures by 0.00 A. Peak 1493 from cnoeabs.peaks (1.40, 3.15, 60.30 ppm; 4.06 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LYS 52 + HA LYS 52 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 70 + HA LYS 52 OK 73 73 100 100 3.6-4.7 2.1/8464=86, 2.1/9412=47...(23) HD3 LYS 58 - HA LYS 52 far 0 70 0 - 7.5-10.6 QB ALA 47 - HA LYS 52 far 0 73 0 - 8.3-9.1 QB ALA 64 - HA LYS 52 far 0 92 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 1494 from cnoeabs.peaks (0.79, 3.15, 60.30 ppm; 3.75 A): 4 out of 7 assignments used, quality = 1.00: * HG2 LYS 52 + HA LYS 52 OK 100 100 100 100 2.9-3.7 3.8=100 QG2 VAL 69 + HA LYS 52 OK 83 97 100 86 3.6-4.9 8577/8464=50...(16) HB3 LEU 55 + HA LYS 52 OK 78 87 100 89 3.1-5.0 4.0/1501=36, 3.1/9412=30...(16) QD1 ILE 67 + HA LYS 52 OK 30 99 40 75 4.6-8.3 10468/8464=36...(13) QD2 LEU 36 - HA LYS 52 far 0 100 0 - 6.0-7.5 QD1 ILE 23 - HA LYS 52 far 0 59 0 - 6.6-7.8 QG2 ILE 23 - HA LYS 52 far 0 99 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 1495 from cnoeabs.peaks (0.94, 3.15, 60.30 ppm; 3.98 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 52 + HA LYS 52 OK 100 100 100 100 2.7-4.0 3.8=100 QG1 VAL 25 - HA LYS 52 far 0 68 0 - 5.6-6.9 QG2 ILE 67 - HA LYS 52 far 0 57 0 - 6.7-8.0 Violated in 0 structures by 0.00 A. Peak 1497 from cnoeabs.peaks (1.16, 3.15, 60.30 ppm; 4.91 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 52 + HA LYS 52 OK 100 100 100 100 4.4-4.9 1562=100, 6650/3.0=85...(27) HG3 ARG 66 + HA LYS 52 OK 64 84 95 80 4.3-6.7 9712/9412=19...(12) QD1 LEU 36 - HA LYS 52 far 0 99 0 - 7.7-9.4 HB2 LEU 12 - HA LYS 52 far 0 88 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 1500 from cnoeabs.peaks (8.38, 3.15, 60.30 ppm; 4.47 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 53 + HA LYS 52 OK 100 100 100 100 3.5-3.6 3.6=100 H TRP 48 - HA LYS 52 far 0 79 0 - 8.5-9.5 H ALA 73 - HA LYS 52 far 0 100 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 1501 from cnoeabs.peaks (8.44, 3.15, 60.30 ppm; 4.45 A): 1 out of 3 assignments used, quality = 0.99: * H LEU 55 + HA LYS 52 OK 99 100 100 99 3.1-3.7 6674/3.6=80, 6693=75...(11) H TRP 48 - HA LYS 52 far 0 79 0 - 8.5-9.5 H THR 74 - HA LYS 52 far 0 75 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 1502 from cnoeabs.peaks (1.60, 3.15, 60.30 ppm; 5.50 A): 3 out of 8 assignments used, quality = 1.00: HB2 LEU 70 + HA LYS 52 OK 100 100 100 100 5.3-6.2 3.1/8464=97, ~8327=57...(17) * HB2 LEU 55 + HA LYS 52 OK 100 100 100 100 2.9-5.3 4.0/1501=74...(14) HB2 ARG 66 + HA LYS 52 OK 89 96 100 92 3.4-5.8 2.9/1497=31...(14) HG13 ILE 67 - HA LYS 52 far 0 100 0 - 7.0-8.5 HD2 LYS 58 - HA LYS 52 far 0 95 0 - 7.6-10.8 HB2 GLN 50 - HA LYS 52 far 0 91 0 - 7.6-8.2 HG LEU 36 - HA LYS 52 far 0 61 0 - 7.8-9.8 QB ALA 62 - HA LYS 52 far 0 81 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 1503 from cnoeabs.peaks (0.77, 3.15, 60.30 ppm; 3.75 A): 3 out of 7 assignments used, quality = 1.00: * HB3 LEU 55 + HA LYS 52 OK 89 100 100 89 3.1-5.0 4.0/1501=36, 3.1/9412=30...(16) HG2 LYS 52 + HA LYS 52 OK 87 87 100 100 2.9-3.7 3.8=100 QG2 VAL 69 + HA LYS 52 OK 85 99 100 85 3.6-4.9 8577/8464=51...(16) QD1 ILE 67 - HA LYS 52 poor 19 73 40 64 4.6-8.3 10468/8464=26...(13) QD2 LEU 36 - HA LYS 52 far 0 91 0 - 6.0-7.5 QD1 ILE 23 - HA LYS 52 far 0 96 0 - 6.6-7.8 QG2 ILE 23 - HA LYS 52 far 0 70 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 1504 from cnoeabs.peaks (3.46, 0.47, 31.50 ppm; 4.94 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 49 + HB2 LYS 52 OK 100 100 100 100 4.2-5.3 1356/1.8=97...(9) HA ARG 66 - HB2 LYS 52 far 10 100 10 - 6.3-8.3 HA LEU 51 - HB2 LYS 52 far 0 97 0 - 6.6-6.6 Violated in 4 structures by 0.03 A. Peak 1505 from cnoeabs.peaks (8.09, 0.47, 31.50 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 52 + HB2 LYS 52 OK 100 100 100 100 3.5-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 1506 from cnoeabs.peaks (3.15, 0.47, 31.50 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 52 + HB2 LYS 52 OK 100 100 100 100 2.3-2.6 3.0=100 HB3 ASP 46 - HB2 LYS 52 far 0 97 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 1507 from cnoeabs.peaks (0.47, 0.47, 31.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 52 + HB2 LYS 52 OK 100 100 - 100 Peak 1508 from cnoeabs.peaks (1.40, 0.47, 31.50 ppm; 4.05 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LYS 52 + HB2 LYS 52 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 70 + HB2 LYS 52 OK 48 73 65 100 3.8-5.8 2.1/8332=56, ~8464=39...(31) QB ALA 47 - HB2 LYS 52 far 0 73 0 - 9.0-9.7 HD3 LYS 58 - HB2 LYS 52 far 0 70 0 - 9.2-12.5 QB ALA 64 - HB2 LYS 52 far 0 92 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 1509 from cnoeabs.peaks (0.79, 0.47, 31.50 ppm; 4.93 A): 4 out of 6 assignments used, quality = 1.00: * HG2 LYS 52 + HB2 LYS 52 OK 100 100 100 100 2.9-3.0 2.9=100 QD1 ILE 67 + HB2 LYS 52 OK 80 99 95 85 3.8-8.0 10468/8332=47...(11) QG2 VAL 69 + HB2 LYS 52 OK 73 97 85 89 4.5-6.5 8577/8332=60...(10) HB3 LEU 55 + HB2 LYS 52 OK 73 87 90 93 4.4-6.8 11008/3.0=42...(14) QD1 ILE 23 - HB2 LYS 52 far 0 59 0 - 7.4-8.6 QD2 LEU 36 - HB2 LYS 52 far 0 100 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 1510 from cnoeabs.peaks (0.94, 0.47, 31.50 ppm; 5.11 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 52 + HB2 LYS 52 OK 100 100 100 100 2.2-2.5 2.9=100 QG2 ILE 67 - HB2 LYS 52 poor 11 57 20 - 5.7-8.0 QG1 VAL 25 - HB2 LYS 52 far 0 68 0 - 7.7-8.9 QG2 THR 74 - HB2 LYS 52 far 0 90 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 1511 from cnoeabs.peaks (1.24, 0.47, 31.50 ppm; 4.81 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 52 + HB2 LYS 52 OK 100 100 100 100 2.8-4.0 3.4=100 HG12 ILE 67 - HB2 LYS 52 far 0 100 0 - 7.0-9.2 HB ILE 61 - HB2 LYS 52 far 0 79 0 - 8.9-10.3 HG2 LYS 58 - HB2 LYS 52 far 0 63 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 1512 from cnoeabs.peaks (1.16, 0.47, 31.50 ppm; 4.53 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 52 + HB2 LYS 52 OK 100 100 100 100 2.5-3.9 3.4=100 HG3 ARG 66 + HB2 LYS 52 OK 30 84 55 64 4.1-8.0 1497/3.0=22...(12) HB2 LEU 12 - HB2 LYS 52 far 0 88 0 - 9.5-11.6 QD1 LEU 36 - HB2 LYS 52 far 0 99 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 1515 from cnoeabs.peaks (8.38, 0.47, 31.50 ppm; 5.01 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 53 + HB2 LYS 52 OK 100 100 100 100 3.3-4.1 4.7=100 H TRP 48 - HB2 LYS 52 far 0 79 0 - 8.7-9.7 H ALA 73 - HB2 LYS 52 far 0 100 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 1516 from cnoeabs.peaks (3.46, 1.40, 31.50 ppm; 4.52 A): 2 out of 3 assignments used, quality = 1.00: * HA GLN 49 + HB3 LYS 52 OK 100 100 100 100 3.1-4.5 1356=100, 1504/1.8=68...(12) HA LEU 51 + HB3 LYS 52 OK 88 97 95 96 5.7-6.0 3.6/6646=76, 9421/2.9=31...(13) HA ARG 66 - HB3 LYS 52 far 5 100 5 - 6.0-9.6 Violated in 0 structures by 0.00 A. Peak 1517 from cnoeabs.peaks (8.09, 1.40, 31.50 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 52 + HB3 LYS 52 OK 100 100 100 100 2.2-2.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 1518 from cnoeabs.peaks (3.15, 1.40, 31.50 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 52 + HB3 LYS 52 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ASP 46 - HB3 LYS 52 far 0 97 0 - 7.5-10.7 Violated in 0 structures by 0.00 A. Peak 1519 from cnoeabs.peaks (0.47, 1.40, 31.50 ppm; 4.00 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 52 + HB3 LYS 52 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 51 + HB3 LYS 52 OK 40 100 45 89 4.6-7.0 1481/6646=51...(11) Violated in 0 structures by 0.00 A. Peak 1520 from cnoeabs.peaks (1.40, 1.40, 31.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 52 + HB3 LYS 52 OK 100 100 - 100 Peak 1521 from cnoeabs.peaks (0.79, 1.40, 31.50 ppm; 5.63 A): 4 out of 7 assignments used, quality = 1.00: * HG2 LYS 52 + HB3 LYS 52 OK 100 100 100 100 2.4-2.7 2.9=100 QG2 VAL 69 + HB3 LYS 52 OK 88 97 95 95 4.2-7.1 8577/9411=67...(13) QD1 ILE 67 + HB3 LYS 52 OK 82 99 90 92 4.2-9.5 10468/9411=52...(12) HB3 LEU 55 + HB3 LYS 52 OK 63 87 75 97 5.0-7.7 11008/3.0=56...(13) QD1 ILE 23 - HB3 LYS 52 poor 13 59 40 54 6.0-7.9 8935/9411=35...(5) QD2 LEU 36 - HB3 LYS 52 far 0 100 0 - 7.9-9.9 QG2 ILE 23 - HB3 LYS 52 far 0 99 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 1522 from cnoeabs.peaks (0.94, 1.40, 31.50 ppm; 4.82 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 52 + HB3 LYS 52 OK 100 100 100 100 2.9-3.0 2.9=100 QG2 ILE 67 - HB3 LYS 52 poor 14 57 25 - 5.8-9.2 QG1 VAL 25 - HB3 LYS 52 far 0 68 0 - 7.2-9.1 QG2 THR 74 - HB3 LYS 52 far 0 90 0 - 8.6-11.0 Violated in 0 structures by 0.00 A. Peak 1523 from cnoeabs.peaks (1.24, 1.40, 31.50 ppm; 4.79 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 52 + HB3 LYS 52 OK 100 100 100 100 2.1-3.6 3.4=100 HG12 ILE 67 - HB3 LYS 52 far 0 100 0 - 7.5-10.9 HG13 ILE 23 - HB3 LYS 52 far 0 96 0 - 9.3-11.4 HB ILE 61 - HB3 LYS 52 far 0 79 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 1524 from cnoeabs.peaks (1.16, 1.40, 31.50 ppm; 4.63 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 52 + HB3 LYS 52 OK 100 100 100 100 2.0-3.2 3.4=100 HG3 ARG 66 - HB3 LYS 52 poor 17 84 30 69 4.7-9.4 1497/3.0=23, 1512/1.8=19...(11) HB2 LEU 12 - HB3 LYS 52 far 0 88 0 - 8.7-11.8 QD1 LEU 36 - HB3 LYS 52 far 0 99 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 1527 from cnoeabs.peaks (8.38, 1.40, 31.50 ppm; 4.38 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 53 + HB3 LYS 52 OK 100 100 100 100 2.2-4.1 6662/1.8=91, 4.7=83...(15) H TRP 48 - HB3 LYS 52 far 0 79 0 - 7.2-8.4 H ALA 73 - HB3 LYS 52 far 0 100 0 - 8.1-11.4 Violated in 0 structures by 0.00 A. Peak 1528 from cnoeabs.peaks (8.09, 0.79, 23.91 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 52 + HG2 LYS 52 OK 100 100 100 100 1.8-2.9 4.9=100 Violated in 0 structures by 0.00 A. Peak 1529 from cnoeabs.peaks (3.15, 0.79, 23.91 ppm; 4.03 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 52 + HG2 LYS 52 OK 100 100 100 100 2.9-3.7 3.8=100 HB3 ASP 46 - HG2 LYS 52 far 0 97 0 - 6.5-9.3 HB2 TRP 42 - HG2 LYS 52 far 0 96 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 1530 from cnoeabs.peaks (0.47, 0.79, 23.91 ppm; 3.31 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 52 + HG2 LYS 52 OK 100 100 100 100 2.9-3.0 2.9=100 QD2 LEU 51 + HG2 LYS 52 OK 23 100 30 77 3.4-6.7 9410/9413=32...(14) HG12 ILE 77 - HG2 LYS 52 far 0 82 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 1531 from cnoeabs.peaks (1.40, 0.79, 23.91 ppm; 4.12 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LYS 52 + HG2 LYS 52 OK 100 100 100 100 2.4-2.7 2.9=100 HG LEU 70 + HG2 LYS 52 OK 48 73 65 100 4.4-6.7 2.1/10432=70...(23) QB ALA 47 - HG2 LYS 52 far 0 73 0 - 6.9-8.1 Violated in 0 structures by 0.00 A. Peak 1532 from cnoeabs.peaks (0.79, 0.79, 23.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 52 + HG2 LYS 52 OK 100 100 - 100 Peak 1533 from cnoeabs.peaks (0.94, 0.79, 23.91 ppm; 2.97 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 52 + HG2 LYS 52 OK 100 100 100 100 1.8-1.8 1.8=100 QG1 VAL 25 - HG2 LYS 52 far 0 68 0 - 6.9-8.9 QG2 ILE 67 - HG2 LYS 52 far 0 57 0 - 7.1-9.3 QG2 THR 74 - HG2 LYS 52 far 0 90 0 - 8.3-10.5 Violated in 0 structures by 0.00 A. Peak 1534 from cnoeabs.peaks (1.24, 0.79, 23.91 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 52 + HG2 LYS 52 OK 100 100 100 100 2.2-2.8 2.9=100 HG13 ILE 23 - HG2 LYS 52 far 0 96 0 - 8.4-10.9 HG12 ILE 67 - HG2 LYS 52 far 0 100 0 - 8.5-11.2 Violated in 0 structures by 0.00 A. Peak 1535 from cnoeabs.peaks (1.16, 0.79, 23.91 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 52 + HG2 LYS 52 OK 100 100 100 100 2.2-2.8 2.9=100 HG3 ARG 66 - HG2 LYS 52 far 0 84 0 - 6.4-9.5 HB2 LEU 12 - HG2 LYS 52 far 0 88 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 1536 from cnoeabs.peaks (2.94, 0.79, 23.91 ppm; 5.49 A): 1 out of 2 assignments used, quality = 1.00: * HE2 LYS 52 + HG2 LYS 52 OK 100 100 100 100 3.4-4.2 3.8=100 HB2 ASN 71 - HG2 LYS 52 far 0 100 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 1537 from cnoeabs.peaks (2.80, 0.79, 23.91 ppm; 4.61 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 52 + HG2 LYS 52 OK 100 100 100 100 3.3-3.8 3.8=100 HB2 TRP 48 + HG2 LYS 52 OK 29 92 60 53 4.9-7.2 1559/2.9=18, 3.0/9318=13...(7) HD2 ARG 66 - HG2 LYS 52 far 5 99 5 - 5.8-9.4 Violated in 0 structures by 0.00 A. Peak 1538 from cnoeabs.peaks (8.38, 0.79, 23.91 ppm; 4.97 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 53 + HG2 LYS 52 OK 100 100 100 100 1.9-4.2 4.8=100 H TRP 48 - HG2 LYS 52 poor 19 79 40 59 6.2-8.0 3.0/9318=15, 4.0/1537=14...(10) H ALA 73 - HG2 LYS 52 far 0 100 0 - 8.3-11.2 Violated in 0 structures by 0.00 A. Peak 1539 from cnoeabs.peaks (8.09, 0.94, 23.91 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 52 + HG3 LYS 52 OK 100 100 100 100 2.8-4.1 4.9=100 Violated in 0 structures by 0.00 A. Peak 1540 from cnoeabs.peaks (3.15, 0.94, 23.91 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 52 + HG3 LYS 52 OK 100 100 100 100 2.7-4.0 3.8=100 HB3 ASP 46 - HG3 LYS 52 far 0 97 0 - 7.2-10.8 Violated in 0 structures by 0.00 A. Peak 1541 from cnoeabs.peaks (0.47, 0.94, 23.91 ppm; 3.80 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 52 + HG3 LYS 52 OK 100 100 100 100 2.2-2.5 2.9=100 QD2 LEU 51 + HG3 LYS 52 OK 20 100 25 81 4.1-7.6 9410/9414=40...(7) Violated in 0 structures by 0.00 A. Peak 1542 from cnoeabs.peaks (1.40, 0.94, 23.91 ppm; 4.21 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 52 + HG3 LYS 52 OK 100 100 100 100 2.9-3.0 2.9=100 HG LEU 70 + HG3 LYS 52 OK 40 73 55 100 3.7-6.7 2.1/10433=62...(25) QB ALA 47 - HG3 LYS 52 far 0 73 0 - 8.0-9.5 QB ALA 64 - HG3 LYS 52 far 0 92 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 1543 from cnoeabs.peaks (0.79, 0.94, 23.91 ppm; 3.20 A): 1 out of 7 assignments used, quality = 1.00: * HG2 LYS 52 + HG3 LYS 52 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 ILE 67 - HG3 LYS 52 poor 14 99 25 55 4.4-7.6 10468/9414=18...(10) QG2 VAL 69 - HG3 LYS 52 far 0 97 0 - 4.8-7.4 HB3 LEU 55 - HG3 LYS 52 far 0 87 0 - 5.5-8.2 QD1 ILE 23 - HG3 LYS 52 far 0 59 0 - 6.3-8.6 QD2 LEU 36 - HG3 LYS 52 far 0 100 0 - 8.5-9.7 QG2 ILE 23 - HG3 LYS 52 far 0 99 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 1544 from cnoeabs.peaks (0.94, 0.94, 23.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 52 + HG3 LYS 52 OK 100 100 - 100 Peak 1545 from cnoeabs.peaks (1.24, 0.94, 23.91 ppm; 4.09 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 52 + HG3 LYS 52 OK 100 100 100 100 2.4-2.9 2.9=100 HG12 ILE 67 - HG3 LYS 52 far 0 100 0 - 6.8-10.7 HB ILE 61 - HG3 LYS 52 far 0 79 0 - 9.6-11.3 HG13 ILE 23 - HG3 LYS 52 far 0 96 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 1546 from cnoeabs.peaks (1.16, 0.94, 23.91 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 52 + HG3 LYS 52 OK 100 100 100 100 2.8-3.0 2.9=100 HG3 ARG 66 - HG3 LYS 52 far 4 84 5 - 4.9-9.7 HB2 LEU 12 - HG3 LYS 52 far 0 88 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 1547 from cnoeabs.peaks (2.94, 0.94, 23.91 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: * HE2 LYS 52 + HG3 LYS 52 OK 100 100 100 100 2.5-3.8 3.8=100 HB2 ASN 71 - HG3 LYS 52 far 0 100 0 - 8.7-12.1 Violated in 0 structures by 0.00 A. Peak 1548 from cnoeabs.peaks (2.80, 0.94, 23.91 ppm; 4.51 A): 1 out of 3 assignments used, quality = 1.00: * HE3 LYS 52 + HG3 LYS 52 OK 100 100 100 100 2.0-3.1 3.8=100 HD2 ARG 66 - HG3 LYS 52 poor 18 99 30 59 4.3-8.7 9723/9515=32...(8) HB2 TRP 48 - HG3 LYS 52 far 0 92 0 - 6.1-8.3 Violated in 0 structures by 0.00 A. Peak 1549 from cnoeabs.peaks (8.38, 0.94, 23.91 ppm; 4.86 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 53 + HG3 LYS 52 OK 100 100 100 100 2.1-5.0 4.8=100 H TRP 48 - HG3 LYS 52 far 0 79 0 - 7.6-9.4 H ALA 73 - HG3 LYS 52 far 0 100 0 - 8.4-11.7 Violated in 9 structures by 0.02 A. Peak 1550 from cnoeabs.peaks (8.09, 1.24, 30.05 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 52 + HD2 LYS 52 OK 100 100 100 100 3.6-4.2 6649=100, 6650/1.8=94...(16) Violated in 0 structures by 0.00 A. Peak 1551 from cnoeabs.peaks (3.15, 1.24, 30.05 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 52 + HD2 LYS 52 OK 100 100 100 100 4.5-5.5 1562/1.8=86, 5.1=78...(25) HB3 ASP 46 - HD2 LYS 52 far 15 97 15 - 6.0-8.5 HB2 TRP 42 - HD2 LYS 52 far 0 96 0 - 9.4-12.4 Violated in 19 structures by 0.39 A. Peak 1552 from cnoeabs.peaks (0.47, 1.24, 30.05 ppm; 3.96 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 52 + HD2 LYS 52 OK 100 100 100 100 2.8-4.0 3.4=100 QD2 LEU 51 - HD2 LYS 52 far 10 100 10 - 4.5-7.3 HG12 ILE 77 - HD2 LYS 52 far 0 82 0 - 9.9-12.6 Violated in 1 structures by 0.00 A. Peak 1553 from cnoeabs.peaks (1.40, 1.24, 30.05 ppm; 3.90 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 52 + HD2 LYS 52 OK 100 100 100 100 2.1-3.6 3.4=100 HG LEU 70 - HD2 LYS 52 far 0 73 0 - 5.8-7.2 QB ALA 47 - HD2 LYS 52 far 0 73 0 - 7.3-8.3 Violated in 0 structures by 0.00 A. Peak 1554 from cnoeabs.peaks (0.79, 1.24, 30.05 ppm; 3.72 A): 1 out of 6 assignments used, quality = 1.00: * HG2 LYS 52 + HD2 LYS 52 OK 100 100 100 100 2.2-2.8 2.9=100 QD1 ILE 23 - HD2 LYS 52 far 0 59 0 - 6.0-7.6 QD1 ILE 67 - HD2 LYS 52 far 0 99 0 - 6.1-9.4 QG2 VAL 69 - HD2 LYS 52 far 0 97 0 - 6.3-8.0 HB3 LEU 55 - HD2 LYS 52 far 0 87 0 - 8.0-10.1 QG2 ILE 23 - HD2 LYS 52 far 0 99 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 1555 from cnoeabs.peaks (0.94, 1.24, 30.05 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 52 + HD2 LYS 52 OK 100 100 100 100 2.4-2.9 2.9=100 QG2 THR 74 - HD2 LYS 52 far 0 90 0 - 7.2-9.3 QG2 ILE 67 - HD2 LYS 52 far 0 57 0 - 7.4-9.2 QG1 VAL 25 - HD2 LYS 52 far 0 68 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 1556 from cnoeabs.peaks (1.24, 1.24, 30.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 52 + HD2 LYS 52 OK 100 100 - 100 Peak 1557 from cnoeabs.peaks (1.16, 1.24, 30.05 ppm; 2.69 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 52 + HD2 LYS 52 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 66 - HD2 LYS 52 far 0 84 0 - 7.6-11.1 Violated in 0 structures by 0.00 A. Peak 1558 from cnoeabs.peaks (2.94, 1.24, 30.05 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 52 + HD2 LYS 52 OK 100 100 100 100 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1559 from cnoeabs.peaks (2.80, 1.24, 30.05 ppm; 3.65 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 52 + HD2 LYS 52 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 TRP 48 + HD2 LYS 52 OK 28 92 55 56 4.1-6.4 6.4/9430=18, 7.3/9429=12...(8) HD2 ARG 66 - HD2 LYS 52 far 0 99 0 - 6.8-10.5 Violated in 0 structures by 0.00 A. Peak 1560 from cnoeabs.peaks (8.38, 1.24, 30.05 ppm; 4.86 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 53 + HD2 LYS 52 OK 100 100 100 100 4.0-5.5 1571/1.8=83, 6662/3.4=78...(11) H TRP 48 + HD2 LYS 52 OK 21 79 40 67 6.1-7.6 8.3/9430=20, 4.0/1559=16...(9) H ALA 73 - HD2 LYS 52 far 0 100 0 - 8.9-11.1 Violated in 10 structures by 0.13 A. Peak 1561 from cnoeabs.peaks (8.09, 1.16, 30.05 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 52 + HD3 LYS 52 OK 100 100 100 100 3.3-4.2 6650=100, 6649/1.8=93...(15) Violated in 0 structures by 0.00 A. Peak 1562 from cnoeabs.peaks (3.15, 1.16, 30.05 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 52 + HD3 LYS 52 OK 100 100 100 100 4.4-4.9 3.0/6650=73, 1551/1.8=69...(26) HB3 ASP 46 - HD3 LYS 52 far 0 97 0 - 6.6-9.7 Violated in 19 structures by 0.15 A. Peak 1563 from cnoeabs.peaks (0.47, 1.16, 30.05 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 52 + HD3 LYS 52 OK 100 100 100 100 2.5-3.9 3.4=100 QD2 LEU 51 - HD3 LYS 52 far 5 100 5 - 5.4-7.7 Violated in 0 structures by 0.00 A. Peak 1564 from cnoeabs.peaks (1.40, 1.16, 30.05 ppm; 4.01 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LYS 52 + HD3 LYS 52 OK 100 100 100 100 2.0-3.2 3.4=100 HG LEU 70 + HD3 LYS 52 OK 26 73 35 100 4.8-6.9 2.1/8333=71, ~10434=48...(29) QB ALA 47 - HD3 LYS 52 far 0 73 0 - 7.3-8.7 Violated in 0 structures by 0.00 A. Peak 1565 from cnoeabs.peaks (0.79, 1.16, 30.05 ppm; 3.80 A): 1 out of 7 assignments used, quality = 1.00: * HG2 LYS 52 + HD3 LYS 52 OK 100 100 100 100 2.2-2.8 2.9=100 QD1 ILE 67 - HD3 LYS 52 poor 16 99 25 65 4.6-9.2 8429/8333=28...(8) QG2 VAL 69 - HD3 LYS 52 far 0 97 0 - 5.4-7.7 QD1 ILE 23 - HD3 LYS 52 far 0 59 0 - 6.4-8.1 HB3 LEU 55 - HD3 LYS 52 far 0 87 0 - 7.2-9.4 QG2 ILE 23 - HD3 LYS 52 far 0 99 0 - 9.3-11.2 QD2 LEU 36 - HD3 LYS 52 far 0 100 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 1566 from cnoeabs.peaks (0.94, 1.16, 30.05 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 52 + HD3 LYS 52 OK 100 100 100 100 2.8-3.0 2.9=100 QG2 ILE 67 - HD3 LYS 52 far 0 57 0 - 6.0-8.8 QG2 THR 74 - HD3 LYS 52 far 0 90 0 - 7.6-9.7 QG1 VAL 25 - HD3 LYS 52 far 0 68 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 1567 from cnoeabs.peaks (1.24, 1.16, 30.05 ppm; 2.69 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 52 + HD3 LYS 52 OK 100 100 100 100 1.8-1.8 1.8=100 HG12 ILE 67 - HD3 LYS 52 far 0 100 0 - 7.9-10.7 HG13 ILE 23 - HD3 LYS 52 far 0 96 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 1568 from cnoeabs.peaks (1.16, 1.16, 30.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 52 + HD3 LYS 52 OK 100 100 - 100 Peak 1569 from cnoeabs.peaks (2.94, 1.16, 30.05 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: * HE2 LYS 52 + HD3 LYS 52 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ASN 71 - HD3 LYS 52 far 0 100 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 1570 from cnoeabs.peaks (2.80, 1.16, 30.05 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: * HE3 LYS 52 + HD3 LYS 52 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 TRP 48 - HD3 LYS 52 far 5 92 5 - 4.2-7.4 HD2 ARG 66 - HD3 LYS 52 far 0 99 0 - 6.2-9.2 Violated in 0 structures by 0.00 A. Peak 1571 from cnoeabs.peaks (8.38, 1.16, 30.05 ppm; 4.68 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 53 + HD3 LYS 52 OK 100 100 100 100 4.2-5.1 6667=93, 6660/6650=75...(12) H TRP 48 - HD3 LYS 52 far 0 79 0 - 6.2-8.0 H ALA 73 - HD3 LYS 52 far 0 100 0 - 8.7-11.0 Violated in 6 structures by 0.06 A. Peak 1574 from cnoeabs.peaks (0.47, 2.94, 41.80 ppm; 4.96 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 52 + HE2 LYS 52 OK 100 100 100 100 3.2-4.5 4.7=100 QD2 LEU 51 - HE2 LYS 52 far 15 100 15 - 6.1-8.8 Violated in 0 structures by 0.00 A. Peak 1575 from cnoeabs.peaks (1.40, 2.94, 41.80 ppm; 2.95 A): 5 out of 9 assignments used, quality = 1.00: HG3 LYS 31 + HE3 LYS 31 OK 81 82 100 99 2.0-3.7 3.9=43, 1.8/864=26...(36) HG3 LYS 31 + HE2 LYS 31 OK 81 82 100 99 2.0-3.7 3.9=43, 1.8/864=26...(36) HG2 LYS 31 + HE3 LYS 31 OK 77 78 100 99 2.3-4.1 3.9=43, 1.8/876=26...(37) HG2 LYS 31 + HE2 LYS 31 OK 77 78 100 99 2.3-4.1 3.9=43, 1.8/876=26...(37) * HB3 LYS 52 + HE2 LYS 52 OK 54 100 60 90 3.4-4.6 4.7=24, ~1585=23...(16) HG LEU 70 - HE2 LYS 52 far 0 73 0 - 5.5-7.8 QB ALA 47 - HE2 LYS 52 far 0 73 0 - 8.8-9.8 QB ALA 3 - HE2 LYS 31 far 0 97 0 - 9.5-22.7 QB ALA 3 - HE3 LYS 31 far 0 97 0 - 9.6-21.4 Violated in 0 structures by 0.00 A. Peak 1576 from cnoeabs.peaks (0.79, 2.94, 41.80 ppm; 3.90 A): 1 out of 10 assignments used, quality = 1.00: * HG2 LYS 52 + HE2 LYS 52 OK 100 100 100 100 3.4-4.2 3.8=100 QD1 ILE 67 - HE2 LYS 52 poor 20 99 20 - 4.7-7.7 QG2 ILE 28 - HE3 LYS 31 far 5 96 5 - 5.2-10.5 QG2 ILE 28 - HE2 LYS 31 far 0 96 0 - 5.5-10.6 QG2 VAL 69 - HE2 LYS 52 far 0 97 0 - 6.7-8.6 QD2 LEU 109 - HE2 LYS 31 far 0 57 0 - 6.8-30.1 QD1 ILE 23 - HE2 LYS 52 far 0 59 0 - 7.2-8.9 HB3 LEU 55 - HE2 LYS 52 far 0 87 0 - 7.5-11.2 QD2 LEU 109 - HE3 LYS 31 far 0 57 0 - 7.8-30.4 QG2 ILE 23 - HE2 LYS 52 far 0 99 0 - 9.9-11.7 Violated in 17 structures by 0.19 A. Peak 1577 from cnoeabs.peaks (0.94, 2.94, 41.80 ppm; 3.86 A): 1 out of 6 assignments used, quality = 1.00: * HG3 LYS 52 + HE2 LYS 52 OK 100 100 100 100 2.5-3.8 3.8=100 QG2 ILE 67 - HE2 LYS 52 far 0 57 0 - 5.8-8.4 QG2 THR 74 - HE2 LYS 52 far 0 90 0 - 7.0-9.3 HG13 ILE 28 - HE2 LYS 31 far 0 95 0 - 8.3-15.8 HG13 ILE 28 - HE3 LYS 31 far 0 95 0 - 8.3-15.4 QG1 VAL 25 - HE2 LYS 52 far 0 68 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 1578 from cnoeabs.peaks (1.24, 2.94, 41.80 ppm; 3.24 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 52 + HE2 LYS 52 OK 100 100 100 100 2.2-2.9 3.0=100 HG12 ILE 67 - HE2 LYS 52 far 0 100 0 - 6.8-10.3 HG12 ILE 28 - HE3 LYS 31 far 0 81 0 - 9.6-15.8 HG12 ILE 28 - HE2 LYS 31 far 0 81 0 - 9.8-15.8 Violated in 0 structures by 0.00 A. Peak 1579 from cnoeabs.peaks (1.16, 2.94, 41.80 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 52 + HE2 LYS 52 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 66 - HE2 LYS 52 far 0 84 0 - 6.8-11.4 QG2 THR 5 - HE3 LYS 31 far 0 84 0 - 9.8-18.2 Violated in 0 structures by 0.00 A. Peak 1580 from cnoeabs.peaks (2.94, 2.94, 41.80 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE2 LYS 52 + HE2 LYS 52 OK 100 100 - 100 HE3 LYS 31 + HE3 LYS 31 OK 99 99 - 100 HE2 LYS 31 + HE2 LYS 31 OK 99 99 - 100 Peak 1581 from cnoeabs.peaks (2.80, 2.94, 41.80 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HE3 LYS 52 + HE2 LYS 52 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 TRP 48 - HE2 LYS 52 far 0 92 0 - 5.7-8.1 HD2 ARG 66 - HE2 LYS 52 far 0 99 0 - 6.4-10.7 Violated in 0 structures by 0.00 A. Peak 1584 from cnoeabs.peaks (3.15, 2.80, 41.80 ppm; 5.22 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 52 + HE3 LYS 52 OK 100 100 100 100 4.3-5.6 1562/3.0=82, 3.0/1585=80...(18) HB3 ASN 85 - HE3 LYS 84 far 7 67 10 - 5.2-8.8 HB3 ASP 46 - HE3 LYS 52 far 0 97 0 - 7.6-10.9 HB2 TRP 16 - HE3 LYS 84 far 0 93 0 - 8.3-15.5 HA LYS 52 - HB2 PHE 10 far 0 92 0 - 8.4-10.2 Violated in 8 structures by 0.07 A. Peak 1585 from cnoeabs.peaks (0.47, 2.80, 41.80 ppm; 4.49 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 52 + HE3 LYS 52 OK 100 100 100 100 2.0-4.0 4.7=85, 2.9/1588=62...(17) QD2 LEU 51 - HE3 LYS 52 far 10 100 10 - 5.3-8.4 QD2 LEU 51 - HB2 PHE 10 far 5 92 5 - 5.9-8.1 HG12 ILE 77 - HE3 LYS 84 far 0 80 0 - 9.4-14.2 HB2 LYS 52 - HB2 PHE 10 far 0 92 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 1586 from cnoeabs.peaks (1.40, 2.80, 41.80 ppm; 3.58 A): 3 out of 12 assignments used, quality = 1.00: * HB3 LYS 52 + HE3 LYS 52 OK 98 100 100 98 2.3-4.5 1.8/1585=48, 2.9/1588=45...(15) HG3 LYS 84 + HE3 LYS 84 OK 89 89 100 99 2.3-3.8 3.8=85, 3.0/3296=44...(15) HD3 LYS 84 + HE3 LYS 84 OK 84 84 100 100 2.4-3.0 3.0=100 HG LEU 70 - HE3 LYS 52 poor 18 73 25 - 4.6-7.4 HG13 ILE 11 - HB2 PHE 10 far 0 71 0 - 5.5-6.0 QB ALA 64 - HB2 PHE 10 far 0 81 0 - 7.1-8.1 HG LEU 70 - HB2 PHE 10 far 0 62 0 - 7.2-7.8 HD3 LYS 58 - HB2 PHE 10 far 0 59 0 - 8.4-11.5 HB2 LYS 88 - HE3 LYS 84 far 0 99 0 - 8.4-13.1 QB ALA 47 - HE3 LYS 52 far 0 73 0 - 8.7-10.1 HB3 LYS 52 - HB2 PHE 10 far 0 92 0 - 9.8-13.2 QB ALA 64 - HE3 LYS 52 far 0 92 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 1587 from cnoeabs.peaks (0.79, 2.80, 41.80 ppm; 3.23 A): 4 out of 14 assignments used, quality = 1.00: * HG2 LYS 52 + HE3 LYS 52 OK 96 100 100 96 3.3-3.8 3.8=63, 1.8/1588=51...(14) QG2 VAL 69 + HB2 PHE 10 OK 77 87 90 98 4.1-4.9 2.1/8453=59, 9806=43...(20) QD2 LEU 36 + HB2 PHE 10 OK 64 92 75 93 4.5-4.8 8238/2.5=54, ~8241=28...(17) QD1 ILE 67 + HE3 LYS 52 OK 21 99 50 43 4.2-7.2 10468/9418=15...(8) QG2 VAL 69 - HE3 LYS 52 far 0 97 0 - 5.9-8.2 QD1 ILE 11 - HB2 PHE 10 far 0 71 0 - 6.2-6.6 HB3 LEU 55 - HB2 PHE 10 far 0 75 0 - 6.3-8.0 HB3 LEU 55 - HE3 LYS 52 far 0 87 0 - 6.5-9.7 QG2 ILE 28 - HB2 PHE 10 far 0 89 0 - 6.6-7.7 QG2 ILE 90 - HE3 LYS 84 far 0 96 0 - 6.7-13.8 QD1 ILE 23 - HE3 LYS 52 far 0 59 0 - 7.3-9.0 QD1 ILE 67 - HB2 PHE 10 far 0 91 0 - 7.5-9.1 QD1 ILE 23 - HB2 PHE 10 far 0 50 0 - 9.5-10.4 QG2 ILE 23 - HE3 LYS 84 far 0 97 0 - 9.7-12.6 Violated in 8 structures by 0.03 A. Peak 1588 from cnoeabs.peaks (0.94, 2.80, 41.80 ppm; 3.14 A): 2 out of 9 assignments used, quality = 0.96: * HG3 LYS 52 + HE3 LYS 52 OK 94 100 100 94 2.0-3.1 3.8=58, 2.9/1585=30...(15) QG1 VAL 25 + HB2 PHE 10 OK 38 57 70 95 3.8-5.4 8154=58, 8950/1.8=40...(16) HG13 ILE 28 - HB2 PHE 10 far 0 87 0 - 4.9-7.9 QG2 ILE 67 - HE3 LYS 52 far 0 57 0 - 5.4-8.7 QG2 THR 74 - HE3 LYS 52 far 0 90 0 - 7.1-10.4 QG2 ILE 67 - HB2 PHE 10 far 0 48 0 - 8.0-9.0 QG1 VAL 25 - HE3 LYS 52 far 0 68 0 - 8.3-10.6 QG1 VAL 76 - HE3 LYS 84 far 0 99 0 - 8.7-12.0 QG1 VAL 14 - HE3 LYS 84 far 0 98 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 1589 from cnoeabs.peaks (1.24, 2.80, 41.80 ppm; 3.09 A): 2 out of 7 assignments used, quality = 1.00: * HD2 LYS 52 + HE3 LYS 52 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 LYS 84 + HE3 LYS 84 OK 56 59 100 94 2.2-3.8 3.8=55, 3.0/3295=33...(17) HB2 LEU 83 - HE3 LYS 84 far 5 98 5 - 3.3-8.2 HG12 ILE 28 - HB2 PHE 10 far 0 72 0 - 4.7-6.9 HG12 ILE 67 - HE3 LYS 52 far 0 100 0 - 6.4-10.2 HB ILE 61 - HB2 PHE 10 far 0 67 0 - 8.1-9.3 HG12 ILE 67 - HB2 PHE 10 far 0 92 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 1590 from cnoeabs.peaks (1.16, 2.80, 41.80 ppm; 3.03 A): 1 out of 9 assignments used, quality = 1.00: * HD3 LYS 52 + HE3 LYS 52 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 66 - HE3 LYS 52 far 0 84 0 - 5.7-10.0 HG3 ARG 66 - HB2 PHE 10 far 0 72 0 - 5.8-8.2 QD1 LEU 36 - HB2 PHE 10 far 0 91 0 - 6.5-7.0 HB2 LEU 12 - HB2 PHE 10 far 0 77 0 - 6.6-7.0 QG2 THR 5 - HB2 PHE 10 far 0 75 0 - 8.1-15.1 HG2 LYS 88 - HE3 LYS 84 far 0 57 0 - 8.5-12.0 HG2 LYS 13 - HB2 PHE 10 far 0 90 0 - 9.3-10.9 HG3 LYS 13 - HB2 PHE 10 far 0 90 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 1591 from cnoeabs.peaks (2.94, 2.80, 41.80 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: * HE2 LYS 52 + HE3 LYS 52 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 82 - HE3 LYS 84 far 0 99 0 - 7.3-10.9 HB2 ASN 71 - HE3 LYS 52 far 0 100 0 - 8.3-12.2 HB2 ASN 71 - HB2 PHE 10 far 0 92 0 - 8.8-10.3 HD3 ARG 44 - HE3 LYS 84 far 0 84 0 - 9.8-17.5 Violated in 0 structures by 0.00 A. Peak 1592 from cnoeabs.peaks (2.80, 2.80, 41.80 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE3 LYS 52 + HE3 LYS 52 OK 100 100 - 100 HE3 LYS 84 + HE3 LYS 84 OK 98 98 - 100 HB2 PHE 10 + HB2 PHE 10 OK 85 85 - 100 Peak 1594 from cnoeabs.peaks (8.38, 4.10, 57.09 ppm; 3.28 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 53 + HA ASP 53 OK 100 100 100 100 2.8-2.9 3.0=100 H GLU 110 + HA GLU 110 OK 39 39 100 100 2.3-2.9 2.9=100 H ASP 18 - HA GLU 110 far 0 52 0 - 8.0-27.5 Violated in 0 structures by 0.00 A. Peak 1595 from cnoeabs.peaks (4.10, 4.10, 57.09 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASP 53 + HA ASP 53 OK 100 100 - 100 HA GLU 110 + HA GLU 110 OK 43 43 - 100 Peak 1596 from cnoeabs.peaks (2.48, 4.10, 57.09 ppm; 3.13 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ASP 53 + HA ASP 53 OK 100 100 100 100 2.7-2.9 3.0=100 HG3 GLN 49 - HA ASP 53 far 0 79 0 - 5.7-9.4 HB3 TYR 39 - HA GLU 110 far 0 39 0 - 7.2-22.9 HB3 ASN 20 - HA GLU 110 far 0 36 0 - 8.1-29.9 HE3 LYS 13 - HA GLU 110 far 0 58 0 - 8.5-22.3 Violated in 0 structures by 0.00 A. Peak 1597 from cnoeabs.peaks (2.56, 4.10, 57.09 ppm; 3.32 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASP 53 + HA ASP 53 OK 100 100 100 100 2.8-3.0 3.0=100 HE2 LYS 13 - HA GLU 110 far 0 36 0 - 8.7-22.6 HB2 ASP 46 - HA ASP 53 far 0 91 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 1598 from cnoeabs.peaks (7.64, 4.10, 57.09 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 54 + HA ASP 53 OK 100 100 100 100 3.5-3.5 3.6=100 HD21 ASN 108 - HA GLU 110 poor 12 58 20 - 4.1-9.5 HE21 GLN 19 - HA GLU 110 far 0 57 0 - 8.5-32.7 Violated in 0 structures by 0.00 A. Peak 1599 from cnoeabs.peaks (8.54, 4.10, 57.09 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 56 + HA ASP 53 OK 100 100 100 100 3.2-3.9 6712=69, 6724/1718=57...(10) Violated in 0 structures by 0.00 A. Peak 1600 from cnoeabs.peaks (1.91, 4.10, 57.09 ppm; 3.22 A): 3 out of 5 assignments used, quality = 0.95: * HB2 GLU 56 + HA ASP 53 OK 88 100 95 93 2.2-4.7 1710=46, 1.8/1718=43...(11) HB2 GLU 110 + HA GLU 110 OK 48 48 100 100 2.4-2.8 3.0=100 HG3 GLU 56 + HA ASP 53 OK 22 96 25 89 1.9-5.5 3.0/1710=36...(9) HG3 PRO 35 - HA GLU 110 far 0 55 0 - 4.7-24.0 HB3 LEU 70 - HA ASP 53 far 0 68 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 1601 from cnoeabs.peaks (1.83, 4.10, 57.09 ppm; 3.40 A): 2 out of 3 assignments used, quality = 0.98: * HB3 GLU 56 + HA ASP 53 OK 96 100 100 96 2.7-4.5 1718=53, 1.8/1710=51...(11) HB3 GLU 110 + HA GLU 110 OK 58 58 100 100 2.9-3.0 3.0=100 HB2 LEU 17 - HA GLU 110 far 0 42 0 - 7.2-26.8 Violated in 0 structures by 0.00 A. Peak 1602 from cnoeabs.peaks (3.70, 2.48, 39.72 ppm; 4.42 A): 1 out of 3 assignments used, quality = 0.97: * HA GLN 50 + HB2 ASP 53 OK 97 100 100 97 2.8-4.1 1608/1.8=74...(6) HB3 SER 38 - HB3 TYR 39 far 12 78 15 - 5.5-7.1 HA LEU 55 - HB2 ASP 53 far 0 99 0 - 7.4-8.3 Violated in 0 structures by 0.00 A. Peak 1603 from cnoeabs.peaks (8.38, 2.48, 39.72 ppm; 3.69 A): 1 out of 6 assignments used, quality = 0.99: * H ASP 53 + HB2 ASP 53 OK 99 100 100 99 2.1-3.4 6672/1.8=86, 6671=84...(6) H GLU 110 - HB3 TYR 39 far 0 55 0 - 7.6-22.2 H TRP 48 - HB2 ASP 53 far 0 79 0 - 8.4-10.8 H TRP 48 - HB3 TYR 39 far 0 55 0 - 9.5-12.4 H ASP 18 - HB3 TYR 39 far 0 71 0 - 9.7-13.0 H VAL 103 - HB3 TYR 39 far 0 75 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 1604 from cnoeabs.peaks (4.10, 2.48, 39.72 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 53 + HB2 ASP 53 OK 100 100 100 100 2.7-2.9 3.0=100 HA GLU 110 - HB3 TYR 39 far 0 60 0 - 7.2-22.9 HA LYS 58 - HB2 ASP 53 far 0 100 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 1605 from cnoeabs.peaks (2.48, 2.48, 39.72 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ASP 53 + HB2 ASP 53 OK 100 100 - 100 HB3 TYR 39 + HB3 TYR 39 OK 55 55 - 100 Peak 1606 from cnoeabs.peaks (2.56, 2.48, 39.72 ppm; 2.98 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASP 53 + HB2 ASP 53 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 13 - HB3 TYR 39 far 0 50 0 - 5.6-9.8 HB2 ASP 46 - HB2 ASP 53 far 0 91 0 - 6.4-9.4 Violated in 0 structures by 0.00 A. Peak 1607 from cnoeabs.peaks (7.64, 2.48, 39.72 ppm; 3.96 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 54 + HB2 ASP 53 OK 100 100 100 100 2.9-3.6 6683/1.8=87, 6682=74...(5) HD21 ASN 108 - HB3 TYR 39 far 0 78 0 - 6.6-19.9 HD21 ASN 20 - HB3 TYR 39 far 0 78 0 - 8.3-15.1 Violated in 0 structures by 0.00 A. Peak 1608 from cnoeabs.peaks (3.70, 2.56, 39.72 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 50 + HB3 ASP 53 OK 100 100 100 100 2.7-4.1 1602/1.8=82, 1400=82...(7) HA LEU 55 - HB3 ASP 53 far 0 99 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 1609 from cnoeabs.peaks (8.38, 2.56, 39.72 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 53 + HB3 ASP 53 OK 100 100 100 100 2.1-3.3 6672=100, 1603/1.8=76...(5) H TRP 48 - HB3 ASP 53 far 0 79 0 - 8.6-10.7 Violated in 0 structures by 0.00 A. Peak 1610 from cnoeabs.peaks (4.10, 2.56, 39.72 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 53 + HB3 ASP 53 OK 100 100 100 100 2.8-3.0 3.0=100 HA LYS 58 - HB3 ASP 53 far 0 100 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 1611 from cnoeabs.peaks (2.48, 2.56, 39.72 ppm; 2.97 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 53 + HB3 ASP 53 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 49 - HB3 ASP 53 poor 11 79 55 25 3.1-9.4 2.9/10437=9, 1399/1608=8...(4) Violated in 0 structures by 0.00 A. Peak 1612 from cnoeabs.peaks (2.56, 2.56, 39.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 53 + HB3 ASP 53 OK 100 100 - 100 Peak 1613 from cnoeabs.peaks (7.64, 2.56, 39.72 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 54 + HB3 ASP 53 OK 100 100 100 100 2.8-3.5 6683=100, 1607/1.8=81...(5) Violated in 0 structures by 0.00 A. Peak 1614 from cnoeabs.peaks (7.64, 4.04, 58.78 ppm; 3.18 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 54 + HA GLU 54 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1615 from cnoeabs.peaks (4.04, 4.04, 58.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 54 + HA GLU 54 OK 100 100 - 100 Peak 1616 from cnoeabs.peaks (1.96, 4.04, 58.78 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 54 + HA GLU 54 OK 100 100 100 100 2.6-2.9 3.0=100 HB2 GLN 27 - HA GLU 54 far 0 94 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 1617 from cnoeabs.peaks (2.14, 4.04, 58.78 ppm; 3.01 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 54 + HA GLU 54 OK 100 100 100 100 2.7-3.0 3.0=100 Violated in 1 structures by 0.00 A. Peak 1618 from cnoeabs.peaks (2.35, 4.04, 58.78 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 54 + HA GLU 54 OK 100 100 100 100 3.3-3.7 1.8/1619=77, 3.9=64...(27) HG2 GLU 56 - HA GLU 54 far 0 61 0 - 6.3-7.3 Violated in 18 structures by 0.17 A. Peak 1619 from cnoeabs.peaks (2.26, 4.04, 58.78 ppm; 3.18 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 54 + HA GLU 54 OK 100 100 100 100 2.0-3.0 1647=71, 1.8/1618=64...(20) HB3 GLN 49 - HA GLU 54 far 0 99 0 - 8.6-11.5 HG2 GLN 49 - HA GLU 54 far 0 63 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 1620 from cnoeabs.peaks (8.44, 4.04, 58.78 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 55 + HA GLU 54 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1621 from cnoeabs.peaks (6.98, 4.04, 58.78 ppm; 3.89 A): 2 out of 3 assignments used, quality = 1.00: * H ALA 57 + HA GLU 54 OK 100 100 100 100 3.7-4.1 6730=100, 6740/1744=83...(10) H LYS 58 + HA GLU 54 OK 41 73 65 86 4.9-5.6 3.7/1744=61, 4.5/6730=41...(4) H ILE 61 - HA GLU 54 far 0 100 0 - 9.4-10.4 Violated in 7 structures by 0.01 A. Peak 1622 from cnoeabs.peaks (1.44, 4.04, 58.78 ppm; 3.11 A): 1 out of 5 assignments used, quality = 1.00: * QB ALA 57 + HA GLU 54 OK 100 100 100 100 2.5-3.2 1744=100, 6740/6730=44...(11) HG3 LYS 58 - HA GLU 54 far 0 85 0 - 5.3-7.3 HB2 LEU 36 - HA GLU 54 far 0 95 0 - 7.3-9.7 HG LEU 70 - HA GLU 54 far 0 97 0 - 9.5-10.9 QB ALA 47 - HA GLU 54 far 0 97 0 - 9.6-10.5 Violated in 3 structures by 0.00 A. Peak 1623 from cnoeabs.peaks (3.47, 1.96, 29.33 ppm; 3.90 A): 3 out of 10 assignments used, quality = 1.00: * HA LEU 51 + HB2 GLU 54 OK 99 100 100 99 2.5-5.0 1448=79, 1449/1.8=62...(13) HA ALA 95 + HB2 GLU 94 OK 69 82 100 83 4.0-4.8 1631/1.8=28, ~2608=26...(8) HA ALA 95 + HG13 ILE 90 OK 44 99 45 97 3.3-11.7 8522/2.1=74, ~10124=44...(12) HB2 SER 38 - HB2 GLU 54 far 0 93 0 - 7.2-8.4 HB3 TRP 80 - HG13 ILE 90 far 0 100 0 - 7.5-15.7 HA GLN 49 - HB2 GLU 54 far 0 97 0 - 7.7-9.9 HA ARG 66 - HB3 GLU 63 far 0 93 0 - 8.0-8.2 HA ARG 66 - HB2 GLU 54 far 0 98 0 - 8.0-8.8 HB3 TRP 80 - HB2 GLU 94 far 0 83 0 - 9.8-16.6 HA ARG 66 - HB2 GLN 72 far 0 63 0 - 10.0-11.2 Violated in 1 structures by 0.01 A. Peak 1624 from cnoeabs.peaks (7.64, 1.96, 29.33 ppm; 3.13 A): 2 out of 9 assignments used, quality = 1.00: * H GLU 54 + HB2 GLU 54 OK 100 100 100 100 2.1-3.6 6685=100, 6686/1.8=74...(19) H GLU 94 + HB2 GLU 94 OK 79 81 100 98 2.4-3.6 7181=62, 7184/3.0=45...(11) H GLU 94 - HG13 ILE 90 far 10 99 10 - 4.1-10.7 HE22 GLN 96 - HG13 ILE 90 far 0 100 0 - 6.0-17.0 HE22 GLN 96 - HB2 GLU 94 far 0 83 0 - 7.6-10.8 H LYS 84 - HG13 ILE 90 far 0 90 0 - 8.1-14.3 HE22 GLN 96 - HB3 GLU 101 far 0 99 0 - 8.2-17.6 HE21 GLN 19 - HG13 ILE 90 far 0 99 0 - 8.3-19.7 HE22 GLN 96 - HB2 GLN 72 far 0 67 0 - 9.5-18.4 Violated in 8 structures by 0.01 A. Peak 1625 from cnoeabs.peaks (4.04, 1.96, 29.33 ppm; 3.29 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 54 + HB2 GLU 54 OK 100 100 100 100 2.6-2.9 3.0=100 HA ALA 93 - HG13 ILE 90 far 4 80 5 - 4.5-13.5 HA ALA 93 - HB2 GLU 94 far 0 60 0 - 5.7-6.6 HA2 GLY 106 - HB2 GLU 94 far 0 52 0 - 6.9-15.6 HA GLU 75 - HB2 GLN 72 far 0 62 0 - 7.0-7.7 HA GLU 75 - HB3 GLU 101 far 0 95 0 - 8.6-13.1 HA2 GLY 106 - HG13 ILE 90 far 0 71 0 - 8.9-17.1 Violated in 0 structures by 0.00 A. Peak 1626 from cnoeabs.peaks (1.96, 1.96, 29.33 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HB2 GLU 54 + HB2 GLU 54 OK 100 100 - 100 HG13 ILE 90 + HG13 ILE 90 OK 100 100 - 100 HB3 GLU 101 + HB3 GLU 101 OK 97 97 - 100 HB3 GLU 63 + HB3 GLU 63 OK 92 92 - 100 HB2 GLU 94 + HB2 GLU 94 OK 67 67 - 100 HB2 GLN 72 + HB2 GLN 72 OK 38 38 - 100 Peak 1627 from cnoeabs.peaks (2.14, 1.96, 29.33 ppm; 2.40 A): 6 out of 9 assignments used, quality = 1.00: * HB3 GLU 54 + HB2 GLU 54 OK 100 100 100 100 1.8-1.8 1.8=100 HG12 ILE 90 + HG13 ILE 90 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 GLU 94 + HB2 GLU 94 OK 82 82 100 100 1.8-1.8 1.8=100 HG2 GLU 94 + HB2 GLU 94 OK 77 83 100 93 2.3-3.0 3.0=51, 2610/3.0=28...(19) HG3 GLU 63 + HB3 GLU 63 OK 68 73 100 93 2.9-3.0 3.0=52, 1.8/1982=25...(21) HG2 GLU 63 + HB3 GLU 63 OK 66 71 100 94 2.2-2.6 3.0=52, 1.8/1989=25...(21) HG12 ILE 90 - HB2 GLU 94 poor 16 81 20 - 2.2-9.2 HB3 GLU 94 - HG13 ILE 90 poor 15 99 25 62 2.0-10.4 ~10115=10, ~10118=10...(24) HG2 GLU 94 - HG13 ILE 90 far 5 100 5 - 3.5-10.1 Violated in 0 structures by 0.00 A. Peak 1628 from cnoeabs.peaks (2.35, 1.96, 29.33 ppm; 2.52 A): 2 out of 14 assignments used, quality = 1.00: * HG2 GLU 54 + HB2 GLU 54 OK 99 100 100 99 2.2-2.8 3.0=60, 1642/1.8=51...(20) HB2 GLU 101 + HB3 GLU 101 OK 98 98 100 100 1.8-1.8 1.8=100 HB2 GLU 101 - HB2 GLN 72 poor 13 65 20 - 3.8-7.6 HB2 PRO 100 - HB3 GLU 101 far 0 85 0 - 4.4-7.0 HG2 GLU 75 - HB2 GLN 72 far 0 48 0 - 5.1-7.4 HB2 PRO 100 - HB2 GLN 72 far 0 53 0 - 5.6-9.6 HG2 GLU 56 - HB2 GLU 54 far 0 61 0 - 6.6-8.3 HG2 GLU 75 - HB3 GLU 101 far 0 79 0 - 6.8-11.0 HG2 GLU 56 - HB3 GLU 63 far 0 56 0 - 7.8-10.7 HB3 LEU 17 - HG13 ILE 90 far 0 95 0 - 9.1-16.5 HB2 ASP 26 - HB3 GLU 101 far 0 81 0 - 9.1-11.7 HB2 PRO 100 - HB2 GLU 94 far 0 67 0 - 9.7-14.5 HB3 ASP 26 - HB3 GLU 101 far 0 88 0 - 9.8-13.0 HB2 ASP 26 - HB2 GLU 54 far 0 84 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 1629 from cnoeabs.peaks (2.26, 1.96, 29.33 ppm; 2.50 A): 7 out of 28 assignments used, quality = 1.00: * HG3 GLU 54 + HB2 GLU 54 OK 98 100 100 98 2.7-3.0 1648=63, 1649/1.8=53...(18) HG2 GLU 101 + HB3 GLU 101 OK 82 88 100 94 3.0-3.0 3.0=58, 2859/1.8=26...(19) HG3 GLU 101 + HB3 GLU 101 OK 81 86 100 94 2.3-2.4 3.0=58, 2859/1.8=26...(19) HG3 GLU 94 + HB2 GLU 94 OK 77 81 100 95 2.4-3.0 3.0=58, 1.8/2611=37...(21) HB3 GLN 72 + HB2 GLN 72 OK 59 59 100 100 1.8-1.8 1.8=100 HG2 GLN 72 + HB2 GLN 72 OK 37 40 100 91 2.2-2.9 3.0=59, 2304/3.0=20...(18) HB3 GLN 72 + HB3 GLU 101 OK 33 92 90 39 2.2-5.6 10491/4.0=13, 2847/1.8=8...(10) HG2 GLN 72 - HB3 GLU 101 poor 9 68 45 28 2.4-5.8 4.1/9673=5, 3.5/9483=4...(12) HG3 GLU 101 - HB2 GLN 72 far 0 54 0 - 4.1-5.7 HG2 GLN 89 - HG13 ILE 90 far 0 96 0 - 4.1-9.2 HG2 GLN 96 - HG13 ILE 90 far 0 100 0 - 4.1-14.9 HB2 GLU 75 - HB2 GLN 72 far 0 65 0 - 4.3-6.5 HG3 GLN 89 - HB2 GLU 94 far 0 65 0 - 4.3-16.7 HB3 GLU 75 - HB2 GLN 72 far 0 64 0 - 4.5-6.4 HG3 GLN 89 - HG13 ILE 90 far 0 84 0 - 4.5-9.4 HG3 GLU 94 - HG13 ILE 90 far 0 99 0 - 4.6-11.5 HG2 GLU 101 - HB2 GLN 72 far 0 55 0 - 5.4-7.1 HB2 GLU 75 - HB3 GLU 101 far 0 97 0 - 5.7-10.2 HG2 GLN 89 - HB2 GLU 94 far 0 76 0 - 5.7-16.3 HB3 GLU 75 - HB3 GLU 101 far 0 97 0 - 6.0-11.6 HG2 GLN 96 - HB2 GLU 94 far 0 83 0 - 6.6-9.1 HB2 GLN 86 - HG13 ILE 90 far 0 100 0 - 7.9-13.3 HB2 GLN 86 - HB2 GLU 94 far 0 83 0 - 8.4-19.2 HG2 GLN 86 - HB2 GLU 94 far 0 66 0 - 8.9-20.9 HG2 GLN 86 - HG13 ILE 90 far 0 86 0 - 9.3-15.0 HG2 GLN 96 - HB3 GLU 101 far 0 99 0 - 9.5-15.2 HB3 GLN 49 - HB2 GLU 54 far 0 99 0 - 9.6-11.8 HG2 GLN 49 - HB2 GLU 54 far 0 63 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 1630 from cnoeabs.peaks (8.44, 1.96, 29.33 ppm; 3.55 A): 1 out of 6 assignments used, quality = 1.00: * H LEU 55 + HB2 GLU 54 OK 100 100 100 100 3.1-3.7 6698=100, 1638/1.8=68...(17) H THR 74 - HB2 GLN 72 far 0 43 0 - 5.4-5.8 H THR 74 - HB3 GLU 101 far 0 72 0 - 7.7-11.2 H ASP 82 - HG13 ILE 90 far 0 93 0 - 8.1-16.4 H ASN 78 - HB2 GLN 72 far 0 64 0 - 8.3-9.3 H TRP 48 - HB2 GLU 54 far 0 79 0 - 9.4-11.8 Violated in 3 structures by 0.01 A. Peak 1631 from cnoeabs.peaks (3.47, 2.14, 29.33 ppm; 3.90 A): 3 out of 7 assignments used, quality = 1.00: * HA LEU 51 + HB3 GLU 54 OK 99 100 100 99 2.1-4.3 1449=70, 1448/1.8=66...(13) HA ALA 95 + HB3 GLU 94 OK 81 96 100 85 4.1-4.7 2.9/2608=36, 1623/1.8=24...(8) HA ALA 95 + HG12 ILE 90 OK 38 99 40 97 2.2-10.8 8522/2.1=74, ~10124=44...(11) HB2 SER 38 - HB3 GLU 54 far 0 93 0 - 7.3-8.8 HA GLN 49 - HB3 GLU 54 far 0 97 0 - 7.5-9.5 HB3 TRP 80 - HG12 ILE 90 far 0 99 0 - 7.5-15.5 HA ARG 66 - HB3 GLU 54 far 0 98 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 1632 from cnoeabs.peaks (7.64, 2.14, 29.33 ppm; 2.95 A): 2 out of 7 assignments used, quality = 1.00: * H GLU 54 + HB3 GLU 54 OK 100 100 100 100 2.1-3.4 6686=100, 6685/1.8=65...(17) H GLU 94 + HB3 GLU 94 OK 92 94 100 98 2.3-3.6 7183=49, 7181/1.8=46...(14) H GLU 94 - HG12 ILE 90 far 10 98 10 - 4.0-9.9 HE22 GLN 96 - HG12 ILE 90 far 0 99 0 - 6.6-16.7 HE22 GLN 96 - HB3 GLU 94 far 0 96 0 - 7.9-10.4 H LYS 84 - HG12 ILE 90 far 0 88 0 - 8.3-14.9 HE21 GLN 19 - HG12 ILE 90 far 0 98 0 - 9.8-18.9 Violated in 0 structures by 0.00 A. Peak 1633 from cnoeabs.peaks (4.04, 2.14, 29.33 ppm; 3.20 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 54 + HB3 GLU 54 OK 100 100 100 100 2.7-3.0 3.0=100 HA ALA 93 - HG12 ILE 90 far 4 78 5 - 3.5-13.0 HA ALA 93 - HB3 GLU 94 far 0 74 0 - 5.7-6.6 HA2 GLY 106 - HB3 GLU 94 far 0 65 0 - 8.1-16.3 HA2 GLY 106 - HG12 ILE 90 far 0 69 0 - 8.7-17.3 Violated in 0 structures by 0.00 A. Peak 1634 from cnoeabs.peaks (1.96, 2.14, 29.33 ppm; 2.44 A): 4 out of 16 assignments used, quality = 1.00: * HB2 GLU 54 + HB3 GLU 54 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 90 + HG12 ILE 90 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 GLU 94 + HB3 GLU 94 OK 82 82 100 100 1.8-1.8 1.8=100 HB ILE 90 + HG12 ILE 90 OK 58 74 100 77 2.3-3.0 3.0=54, ~3554=9, ~2563=9...(11) HG13 ILE 90 - HB3 GLU 94 poor 18 96 30 64 2.0-10.4 ~10115=10, ~10118=10...(24) HB2 GLU 94 - HG12 ILE 90 poor 17 86 20 - 2.2-9.2 HB ILE 90 - HB3 GLU 94 poor 13 70 30 62 2.0-12.1 ~10117=10, ~10114=10...(25) HB3 GLN 89 - HG12 ILE 90 far 5 99 5 - 3.9-9.0 HB3 GLN 89 - HB3 GLU 94 far 0 96 0 - 4.1-16.5 HB3 PRO 100 - HB3 GLU 94 far 0 55 0 - 7.1-14.5 HB VAL 69 - HB3 GLU 54 far 0 96 0 - 8.2-9.2 HB2 GLN 27 - HB3 GLU 54 far 0 94 0 - 8.4-10.9 HB3 GLN 27 - HB3 GLU 54 far 0 91 0 - 8.8-10.7 HG3 PRO 100 - HB3 GLU 94 far 0 96 0 - 9.2-14.0 HG2 PRO 100 - HB3 GLU 94 far 0 96 0 - 9.6-14.6 HB3 LEU 70 - HB3 GLU 54 far 0 99 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 1635 from cnoeabs.peaks (2.14, 2.14, 29.33 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 54 + HB3 GLU 54 OK 100 100 - 100 HG12 ILE 90 + HG12 ILE 90 OK 98 98 - 100 HB3 GLU 94 + HB3 GLU 94 OK 95 95 - 100 Peak 1636 from cnoeabs.peaks (2.35, 2.14, 29.33 ppm; 3.23 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 54 + HB3 GLU 54 OK 100 100 100 100 2.2-2.8 3.0=100 HG2 GLU 56 - HB3 GLU 54 far 0 61 0 - 6.9-7.5 HB2 PRO 100 - HB3 GLU 94 far 0 82 0 - 8.1-14.9 HB3 LEU 17 - HG12 ILE 90 far 0 93 0 - 9.3-15.2 Violated in 0 structures by 0.00 A. Peak 1637 from cnoeabs.peaks (2.26, 2.14, 29.33 ppm; 2.68 A): 2 out of 15 assignments used, quality = 1.00: * HG3 GLU 54 + HB3 GLU 54 OK 100 100 100 100 2.4-2.9 1649=88, 1.8/1642=58...(25) HG3 GLU 94 + HB3 GLU 94 OK 93 95 100 98 2.4-3.0 3.0=71, 2617/3.0=34...(25) HG3 GLU 94 - HG12 ILE 90 far 0 98 0 - 4.5-10.3 HG3 GLN 89 - HB3 GLU 94 far 0 79 0 - 4.6-17.8 HG2 GLN 96 - HG12 ILE 90 far 0 99 0 - 4.8-14.7 HG2 GLN 89 - HG12 ILE 90 far 0 94 0 - 5.3-9.5 HG3 GLN 89 - HG12 ILE 90 far 0 83 0 - 5.4-9.4 HG2 GLN 89 - HB3 GLU 94 far 0 90 0 - 5.6-17.4 HG2 GLN 96 - HB3 GLU 94 far 0 96 0 - 6.7-9.4 HB2 GLN 86 - HG12 ILE 90 far 0 99 0 - 7.3-13.1 HB3 GLN 49 - HB3 GLU 54 far 0 99 0 - 8.0-11.5 HG2 GLN 86 - HG12 ILE 90 far 0 84 0 - 8.8-15.3 HG2 GLN 49 - HB3 GLU 54 far 0 63 0 - 9.0-11.5 HB2 GLN 86 - HB3 GLU 94 far 0 96 0 - 9.6-20.0 HG2 GLN 86 - HB3 GLU 94 far 0 80 0 - 9.8-21.5 Violated in 0 structures by 0.00 A. Peak 1638 from cnoeabs.peaks (8.44, 2.14, 29.33 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 55 + HB3 GLU 54 OK 100 100 100 100 2.7-3.4 6699=87, 6698/1.8=79...(16) H ASP 82 - HG12 ILE 90 far 0 92 0 - 9.0-16.5 H TRP 48 - HB3 GLU 54 far 0 79 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 1639 from cnoeabs.peaks (7.64, 2.35, 35.99 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 54 + HG2 GLU 54 OK 100 100 100 100 3.7-3.8 6687=100, 6688/1.8=74...(14) Violated in 16 structures by 0.03 A. Peak 1640 from cnoeabs.peaks (4.04, 2.35, 35.99 ppm; 3.30 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 54 + HG2 GLU 54 OK 100 100 100 100 3.3-3.7 1618=92, 1619/1.8=74...(27) HA GLU 75 + HG2 GLU 75 OK 74 75 100 100 2.2-3.2 2354=80, 2355/1.8=63...(18) Violated in 0 structures by 0.00 A. Peak 1641 from cnoeabs.peaks (1.96, 2.35, 35.99 ppm; 3.13 A): 1 out of 11 assignments used, quality = 1.00: * HB2 GLU 54 + HG2 GLU 54 OK 100 100 100 100 2.2-2.8 3.0=100 HB2 GLN 72 - HG2 GLU 75 far 0 47 0 - 5.1-7.4 HG3 PRO 100 - HG2 GLU 75 far 0 79 0 - 6.4-12.7 HB3 GLU 101 - HG2 GLU 75 far 0 77 0 - 6.8-11.0 HG2 PRO 100 - HG2 GLU 75 far 0 79 0 - 7.5-11.7 HB3 LEU 70 - HG2 GLU 75 far 0 78 0 - 8.2-10.3 HB3 PRO 100 - HG2 GLU 75 far 0 42 0 - 8.4-14.2 HB VAL 69 - HG2 GLU 54 far 0 96 0 - 9.5-11.0 HB2 GLN 27 - HG2 GLU 54 far 0 94 0 - 9.7-11.8 HB VAL 69 - HG2 GLU 75 far 0 73 0 - 9.8-12.6 HB3 GLN 27 - HG2 GLU 54 far 0 91 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 1642 from cnoeabs.peaks (2.14, 2.35, 35.99 ppm; 2.89 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 54 + HG2 GLU 54 OK 100 100 100 100 2.2-2.8 3.0=90, 1649/1.8=69...(26) Violated in 0 structures by 0.00 A. Peak 1643 from cnoeabs.peaks (2.35, 2.35, 35.99 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 54 + HG2 GLU 54 OK 100 100 - 100 HG2 GLU 75 + HG2 GLU 75 OK 59 59 - 100 Peak 1644 from cnoeabs.peaks (2.26, 2.35, 35.99 ppm; 2.40 A): 3 out of 9 assignments used, quality = 1.00: * HG3 GLU 54 + HG2 GLU 54 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 75 + HG2 GLU 75 OK 70 77 100 90 2.5-3.0 3.0=51, 3.0/2354=23...(18) HB3 GLU 75 + HG2 GLU 75 OK 69 77 100 90 2.5-3.0 3.0=51, 3.0/2354=23...(18) HB3 GLN 72 - HG2 GLU 75 far 0 71 0 - 5.2-8.1 HG2 GLN 72 - HG2 GLU 75 far 0 50 0 - 6.6-8.1 HG3 GLU 101 - HG2 GLU 75 far 0 65 0 - 7.3-9.7 HB3 GLN 49 - HG2 GLU 54 far 0 99 0 - 8.3-11.0 HG2 GLU 101 - HG2 GLU 75 far 0 67 0 - 8.8-11.1 HG2 GLN 49 - HG2 GLU 54 far 0 63 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 1645 from cnoeabs.peaks (8.44, 2.35, 35.99 ppm; 4.38 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 55 + HG2 GLU 54 OK 100 100 100 100 4.9-5.3 6698/3.0=77...(10) H THR 74 + HG2 GLU 75 OK 50 53 100 94 3.9-5.7 4.6/7063=43, 4.0/9930=41...(10) H ASN 78 - HG2 GLU 75 far 8 77 10 - 5.6-6.2 H TRP 48 - HG2 GLU 54 far 0 79 0 - 9.0-10.5 Violated in 7 structures by 0.04 A. Peak 1646 from cnoeabs.peaks (7.64, 2.26, 35.99 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 54 + HG3 GLU 54 OK 100 100 100 100 2.5-3.8 6688=100, 6687/1.8=78...(14) Violated in 1 structures by 0.00 A. Peak 1647 from cnoeabs.peaks (4.04, 2.26, 35.99 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 54 + HG3 GLU 54 OK 100 100 100 100 2.0-3.0 1619=100, 1618/1.8=78...(20) Violated in 0 structures by 0.00 A. Peak 1648 from cnoeabs.peaks (1.96, 2.26, 35.99 ppm; 2.91 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 54 + HG3 GLU 54 OK 100 100 100 100 2.7-3.0 3.0=92, 1.8/1649=70...(25) Violated in 16 structures by 0.04 A. Peak 1649 from cnoeabs.peaks (2.14, 2.26, 35.99 ppm; 2.80 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 54 + HG3 GLU 54 OK 100 100 100 100 2.4-2.9 3.0=82, 1642/1.8=63...(26) Violated in 3 structures by 0.01 A. Peak 1650 from cnoeabs.peaks (2.35, 2.26, 35.99 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 54 + HG3 GLU 54 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 56 - HG3 GLU 54 far 0 61 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 1651 from cnoeabs.peaks (2.26, 2.26, 35.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 54 + HG3 GLU 54 OK 100 100 - 100 Peak 1652 from cnoeabs.peaks (8.44, 2.26, 35.99 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 55 + HG3 GLU 54 OK 100 100 100 100 4.5-5.0 6698/1648=81...(10) H TRP 48 - HG3 GLU 54 far 0 79 0 - 9.8-11.7 Violated in 20 structures by 0.34 A. Peak 1653 from cnoeabs.peaks (8.44, 3.71, 57.04 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 55 + HA LEU 55 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1654 from cnoeabs.peaks (3.71, 3.71, 57.04 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 55 + HA LEU 55 OK 100 100 - 100 HA GLN 96 + HA GLN 96 OK 84 84 - 100 Peak 1655 from cnoeabs.peaks (1.60, 3.71, 57.04 ppm; 3.84 A): 4 out of 9 assignments used, quality = 1.00: * HB2 LEU 55 + HA LEU 55 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ARG 66 + HA LEU 55 OK 90 96 95 98 4.3-5.7 1673/3.0=31, 2036/4.3=20...(35) HD2 LYS 58 + HA LEU 55 OK 85 95 90 99 2.0-5.6 1.8/9565=59, 3.0/9563=44...(28) HG LEU 36 + HA LEU 55 OK 52 61 100 85 4.2-5.3 2.1/9162=43, 2.1/9163=25...(12) QB ALA 62 - HA LEU 55 far 0 81 0 - 7.9-8.4 HB3 LYS 13 - HA GLN 96 far 0 88 0 - 8.7-16.9 HG13 ILE 67 - HA LEU 55 far 0 100 0 - 9.2-10.8 HB2 GLN 50 - HA LEU 55 far 0 91 0 - 9.3-10.7 HB2 LEU 70 - HA LEU 55 far 0 100 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 1656 from cnoeabs.peaks (0.77, 3.71, 57.04 ppm; 4.03 A): 2 out of 9 assignments used, quality = 1.00: * HB3 LEU 55 + HA LEU 55 OK 100 100 100 100 2.3-3.0 3.0=100 QD2 LEU 36 + HA LEU 55 OK 90 91 100 99 3.2-3.9 8249/8380=54, 9162=51...(19) QG2 VAL 69 - HA LEU 55 far 0 99 0 - 5.6-6.4 QG2 ILE 90 - HA GLN 96 far 0 84 0 - 6.0-11.6 QD1 ILE 67 - HA LEU 55 far 0 73 0 - 7.3-9.4 HG2 LYS 52 - HA LEU 55 far 0 87 0 - 8.2-8.9 QD1 ILE 11 - HA GLN 96 far 0 88 0 - 8.6-15.7 QG2 ILE 23 - HA GLN 96 far 0 55 0 - 9.0-15.1 QD1 ILE 23 - HA LEU 55 far 0 96 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 1657 from cnoeabs.peaks (1.74, 3.71, 57.04 ppm; 4.19 A): 3 out of 5 assignments used, quality = 1.00: * HG LEU 55 + HA LEU 55 OK 100 100 100 100 3.0-3.6 2.1/1696=95, 4.3=95...(27) HB2 GLN 96 + HA GLN 96 OK 77 77 100 100 2.4-3.0 3.0=100 HB3 ARG 66 + HA LEU 55 OK 59 79 75 99 4.6-6.8 2045/3.0=27, 1675/3.0=26...(32) HB VAL 25 - HA LEU 55 far 0 65 0 - 6.1-7.3 HB3 LEU 36 - HA LEU 55 far 0 100 0 - 6.4-7.5 Violated in 0 structures by 0.00 A. Peak 1658 from cnoeabs.peaks (0.43, 3.71, 57.04 ppm; 4.26 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 55 + HA LEU 55 OK 100 100 100 100 3.7-4.0 3.9=100 QD1 LEU 70 - HA LEU 55 far 0 99 0 - 6.0-7.7 QD2 LEU 15 - HA GLN 96 far 0 86 0 - 8.7-14.3 Violated in 0 structures by 0.00 A. Peak 1659 from cnoeabs.peaks (0.33, 3.71, 57.04 ppm; 3.07 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 55 + HA LEU 55 OK 100 100 100 100 1.9-2.5 1696=100, 6707/3.0=43...(29) QG2 ILE 61 + HA LEU 55 OK 88 100 100 88 3.2-3.8 1921/8380=36...(25) HB2 LYS 58 - HA LEU 55 far 14 92 15 - 3.6-5.8 QG2 VAL 76 - HA GLN 96 far 0 50 0 - 6.0-11.2 Violated in 0 structures by 0.00 A. Peak 1660 from cnoeabs.peaks (8.54, 3.71, 57.04 ppm; 5.14 A): 1 out of 4 assignments used, quality = 1.00: * H GLU 56 + HA LEU 55 OK 100 100 100 100 3.5-3.6 3.6=100 H VAL 14 - HA GLN 96 far 0 89 0 - 7.3-14.9 H ILE 67 - HA LEU 55 far 0 100 0 - 8.0-9.1 H ILE 28 - HA LEU 55 far 0 84 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 1662 from cnoeabs.peaks (8.44, 1.60, 41.59 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 55 + HB2 LEU 55 OK 100 100 100 100 2.5-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 1663 from cnoeabs.peaks (3.71, 1.60, 41.59 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 55 + HB2 LEU 55 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLU 63 - HB2 LEU 55 far 0 70 0 - 6.0-7.3 HA GLN 50 - HB2 LEU 55 far 0 99 0 - 8.4-10.5 Violated in 0 structures by 0.00 A. Peak 1664 from cnoeabs.peaks (1.60, 1.60, 41.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 55 + HB2 LEU 55 OK 100 100 - 100 Peak 1665 from cnoeabs.peaks (0.77, 1.60, 41.59 ppm; 3.53 A): 3 out of 6 assignments used, quality = 1.00: * HB3 LEU 55 + HB2 LEU 55 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 VAL 69 + HB2 LEU 55 OK 76 99 90 86 4.4-5.1 ~8451=29, ~10472=26...(17) QD2 LEU 36 + HB2 LEU 55 OK 66 91 80 91 3.0-5.7 8248/3.1=35, 9162/3.0=28...(19) QD1 ILE 67 - HB2 LEU 55 far 4 73 5 - 4.9-7.7 HG2 LYS 52 - HB2 LEU 55 far 0 87 0 - 5.7-8.5 QD1 ILE 23 - HB2 LEU 55 far 0 96 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 1666 from cnoeabs.peaks (1.74, 1.60, 41.59 ppm; 4.40 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 55 + HB2 LEU 55 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ARG 66 + HB2 LEU 55 OK 79 79 100 100 2.3-5.0 3.0/2023=36, 1675/1.8=35...(60) HB VAL 25 - HB2 LEU 55 far 0 65 0 - 6.2-7.2 HB3 LEU 36 - HB2 LEU 55 far 0 100 0 - 6.5-9.1 Violated in 0 structures by 0.00 A. Peak 1667 from cnoeabs.peaks (0.43, 1.60, 41.59 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 55 + HB2 LEU 55 OK 100 100 100 100 2.1-2.4 3.1=100 QD1 LEU 70 + HB2 LEU 55 OK 32 99 35 93 3.4-6.6 1676/1.8=32, 1684/3.0=22...(24) Violated in 0 structures by 0.00 A. Peak 1668 from cnoeabs.peaks (0.33, 1.60, 41.59 ppm; 3.92 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 55 + HB2 LEU 55 OK 100 100 100 100 2.3-3.2 3.1=100 QG2 ILE 61 + HB2 LEU 55 OK 99 100 100 99 1.9-4.3 1677/1.8=37, 1693/3.1=36...(35) HB2 LYS 58 - HB2 LEU 55 far 0 92 0 - 6.1-8.2 Violated in 0 structures by 0.00 A. Peak 1669 from cnoeabs.peaks (8.54, 1.60, 41.59 ppm; 4.74 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 56 + HB2 LEU 55 OK 100 100 100 100 2.3-4.2 4.6=100 H ILE 67 + HB2 LEU 55 OK 38 100 40 94 5.8-7.0 3.6/2023=36, 9751/3.1=34...(13) H ILE 28 - HB2 LEU 55 far 0 84 0 - 8.7-11.8 Violated in 0 structures by 0.00 A. Peak 1671 from cnoeabs.peaks (8.44, 0.77, 41.59 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 55 + HB3 LEU 55 OK 100 100 100 100 2.5-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 1672 from cnoeabs.peaks (3.71, 0.77, 41.59 ppm; 4.26 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 55 + HB3 LEU 55 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 63 - HB3 LEU 55 far 7 70 10 - 5.6-6.8 HA GLN 50 - HB3 LEU 55 far 0 99 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 1673 from cnoeabs.peaks (1.60, 0.77, 41.59 ppm; 3.60 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LEU 55 + HB3 LEU 55 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 66 + HB3 LEU 55 OK 96 96 100 100 1.8-2.9 2.9/11165=30...(59) HD2 LYS 58 - HB3 LEU 55 poor 19 95 20 - 4.6-7.7 HG LEU 36 - HB3 LEU 55 far 0 61 0 - 6.0-7.5 HG13 ILE 67 - HB3 LEU 55 far 0 100 0 - 6.6-8.5 QB ALA 62 - HB3 LEU 55 far 0 81 0 - 6.7-8.0 HB2 LEU 70 - HB3 LEU 55 far 0 100 0 - 7.5-9.0 HB2 GLN 50 - HB3 LEU 55 far 0 91 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 1674 from cnoeabs.peaks (0.77, 0.77, 41.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 55 + HB3 LEU 55 OK 100 100 - 100 Peak 1675 from cnoeabs.peaks (1.74, 0.77, 41.59 ppm; 4.30 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 55 + HB3 LEU 55 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ARG 66 + HB3 LEU 55 OK 79 79 100 100 2.3-4.6 1.8/1673=45...(57) HB VAL 25 - HB3 LEU 55 far 0 65 0 - 6.4-7.3 HB3 LEU 36 - HB3 LEU 55 far 0 100 0 - 7.3-9.1 Violated in 0 structures by 0.00 A. Peak 1676 from cnoeabs.peaks (0.43, 0.77, 41.59 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 55 + HB3 LEU 55 OK 100 100 100 100 2.2-2.6 3.1=100 QD1 LEU 70 + HB3 LEU 55 OK 85 99 90 95 3.7-5.4 1684/3.0=23, 1667/1.8=19...(29) Violated in 0 structures by 0.00 A. Peak 1677 from cnoeabs.peaks (0.33, 0.77, 41.59 ppm; 3.95 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 55 + HB3 LEU 55 OK 100 100 100 100 2.2-3.2 3.1=100 QG2 ILE 61 + HB3 LEU 55 OK 99 100 100 100 2.1-4.0 1668/1.8=38, 1693/3.1=37...(34) HB2 LYS 58 - HB3 LEU 55 far 14 92 15 - 5.0-8.1 Violated in 0 structures by 0.00 A. Peak 1678 from cnoeabs.peaks (8.54, 0.77, 41.59 ppm; 4.70 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 56 + HB3 LEU 55 OK 100 100 100 100 2.3-4.0 4.6=100 H ILE 67 + HB3 LEU 55 OK 62 100 65 95 5.6-6.8 6876/11165=34...(13) H ILE 28 - HB3 LEU 55 far 0 84 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 1679 from cnoeabs.peaks (8.44, 1.74, 25.56 ppm; 3.95 A): 2 out of 7 assignments used, quality = 1.00: * H LEU 55 + HG LEU 55 OK 100 100 100 100 1.9-2.5 6705=100, 6706/2.1=81...(19) H TRP 48 + HG12 ILE 23 OK 45 56 100 80 4.2-5.4 ~8058=37, ~9318=28...(10) H ALA 22 - HG12 ILE 23 far 0 74 0 - 6.5-7.1 H THR 74 - HG12 ILE 23 far 0 53 0 - 8.2-9.1 H ASN 78 - HG12 ILE 23 far 0 77 0 - 9.7-10.7 H TRP 48 - HG LEU 55 far 0 79 0 - 9.9-11.1 H LEU 55 - HG12 ILE 23 far 0 80 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 1680 from cnoeabs.peaks (3.71, 1.74, 25.56 ppm; 4.44 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 55 + HG LEU 55 OK 100 100 100 100 3.0-3.6 4.3=100 HA GLN 50 - HG LEU 55 far 0 99 0 - 7.3-8.4 HA GLU 63 - HG LEU 55 far 0 70 0 - 7.5-8.9 HA GLN 50 - HG12 ILE 23 far 0 77 0 - 7.7-8.8 HB3 SER 38 - HG12 ILE 23 far 0 78 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 1681 from cnoeabs.peaks (1.60, 1.74, 25.56 ppm; 4.79 A): 5 out of 14 assignments used, quality = 1.00: * HB2 LEU 55 + HG LEU 55 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 ARG 66 + HG LEU 55 OK 96 96 100 100 3.3-4.6 1673/3.0=42, 9705/2.1=34...(55) HG LEU 36 + HG LEU 55 OK 60 61 100 98 5.0-6.2 ~8250=48, ~8248=46...(17) HG13 ILE 77 + HG12 ILE 23 OK 53 53 100 100 5.2-6.1 2.1/8513=73, ~8546=47...(16) HD2 LYS 58 + HG LEU 55 OK 42 95 45 97 5.3-8.6 ~9499=39, 1806/2.1=28...(20) HB2 GLN 50 - HG12 ILE 23 far 10 67 15 - 6.1-7.8 HB3 LYS 13 - HG12 ILE 23 far 0 79 0 - 6.5-8.4 HB2 LEU 70 - HG LEU 55 far 0 100 0 - 7.1-8.4 HB2 GLN 50 - HG LEU 55 far 0 91 0 - 7.5-9.0 HG13 ILE 67 - HG LEU 55 far 0 100 0 - 7.9-9.9 QB ALA 62 - HG LEU 55 far 0 81 0 - 8.6-9.6 HB2 ARG 44 - HG12 ILE 23 far 0 71 0 - 8.8-12.2 HB2 LEU 70 - HG12 ILE 23 far 0 80 0 - 9.1-9.9 HG2 ARG 44 - HG12 ILE 23 far 0 53 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 1682 from cnoeabs.peaks (0.77, 1.74, 25.56 ppm; 3.42 A): 5 out of 13 assignments used, quality = 1.00: * HB3 LEU 55 + HG LEU 55 OK 100 100 100 100 2.3-3.0 3.0=100 QG2 VAL 69 + HG LEU 55 OK 92 99 100 93 3.4-4.0 ~8451=41, ~10472=34...(20) QD2 LEU 36 + HG LEU 55 OK 85 91 100 94 3.4-4.9 8248/2.1=43, 1052=31...(19) QD1 ILE 23 + HG12 ILE 23 OK 73 73 100 100 2.1-2.1 2.1=100 QG2 ILE 23 + HG12 ILE 23 OK 48 48 100 100 3.1-3.2 3.2=100 HG2 LYS 52 - HG LEU 55 far 0 87 0 - 5.2-6.7 QD1 ILE 67 - HG LEU 55 far 0 73 0 - 6.1-9.1 QG2 VAL 69 - HG12 ILE 23 far 0 77 0 - 6.5-7.7 QD1 ILE 23 - HG LEU 55 far 0 96 0 - 7.0-7.9 HG2 LYS 52 - HG12 ILE 23 far 0 63 0 - 7.8-10.2 QD2 LEU 36 - HG12 ILE 23 far 0 67 0 - 9.1-10.0 QG2 ILE 23 - HG LEU 55 far 0 70 0 - 9.8-10.5 QD1 ILE 11 - HG LEU 55 far 0 100 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 1683 from cnoeabs.peaks (1.74, 1.74, 25.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 55 + HG LEU 55 OK 100 100 - 100 HG12 ILE 23 + HG12 ILE 23 OK 64 64 - 100 Peak 1684 from cnoeabs.peaks (0.43, 1.74, 25.56 ppm; 3.23 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 55 + HG LEU 55 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 70 + HG LEU 55 OK 54 99 60 91 3.9-5.4 ~8566=19, 1676/3.0=19...(24) QD1 LEU 55 - HG12 ILE 23 far 0 80 0 - 7.4-9.1 QD2 LEU 15 - HG12 ILE 23 far 0 77 0 - 7.6-9.7 QD1 LEU 70 - HG12 ILE 23 far 0 77 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 1685 from cnoeabs.peaks (0.33, 1.74, 25.56 ppm; 3.54 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 55 + HG LEU 55 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 61 + HG LEU 55 OK 63 100 65 97 4.4-5.4 1693/2.1=40, ~8351=26...(28) QG1 VAL 21 - HG12 ILE 23 far 0 66 0 - 5.5-6.6 HB2 LYS 58 - HG LEU 55 far 0 92 0 - 6.6-9.3 QG2 VAL 76 - HG12 ILE 23 far 0 44 0 - 7.3-8.3 QD2 LEU 55 - HG12 ILE 23 far 0 80 0 - 7.8-9.5 Violated in 0 structures by 0.00 A. Peak 1686 from cnoeabs.peaks (8.54, 1.74, 25.56 ppm; 5.18 A): 1 out of 5 assignments used, quality = 1.00: * H GLU 56 + HG LEU 55 OK 100 100 100 100 3.3-4.3 6715/6705=95, 6719=67...(15) H ILE 67 - HG LEU 55 far 0 100 0 - 6.9-7.9 H VAL 14 - HG12 ILE 23 far 0 80 0 - 7.7-8.2 H ASP 46 - HG12 ILE 23 far 0 53 0 - 8.4-9.8 H ILE 28 - HG LEU 55 far 0 84 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 1687 from cnoeabs.peaks (8.44, 0.43, 25.67 ppm; 3.83 A): 2 out of 6 assignments used, quality = 1.00: * H LEU 55 + QD1 LEU 55 OK 100 100 100 100 3.6-3.9 6706=100, 6705/2.1=83...(21) H LEU 55 + QD1 LEU 70 OK 29 85 45 75 4.9-6.1 1501/9412=23...(10) H THR 74 - QD1 LEU 70 far 0 57 0 - 6.6-7.0 H TRP 48 - QD1 LEU 70 far 0 60 0 - 7.6-8.4 H THR 74 - QD1 LEU 55 far 0 75 0 - 7.9-9.2 H TRP 48 - QD1 LEU 55 far 0 79 0 - 8.4-9.7 Violated in 1 structures by 0.00 A. Peak 1688 from cnoeabs.peaks (3.71, 0.43, 25.67 ppm; 4.39 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 55 + QD1 LEU 55 OK 100 100 100 100 3.7-4.0 3.9=100 HA GLU 63 + QD1 LEU 70 OK 36 52 100 68 5.0-5.9 1964/9708=19...(10) HA GLU 63 - QD1 LEU 55 poor 16 70 35 66 5.5-6.3 1964/9708=19...(10) HA LEU 55 - QD1 LEU 70 far 0 85 0 - 6.0-7.7 HA GLN 50 - QD1 LEU 55 far 0 99 0 - 7.4-8.4 HA GLN 50 - QD1 LEU 70 far 0 83 0 - 7.5-8.1 HB2 SER 34 - QD1 LEU 55 far 0 73 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 1689 from cnoeabs.peaks (1.60, 0.43, 25.67 ppm; 3.01 A): 5 out of 21 assignments used, quality = 1.00: * HB2 LEU 55 + QD1 LEU 55 OK 98 100 100 98 2.1-2.4 3.1=88, 4.0/6706=29...(23) HB2 ARG 66 + QD1 LEU 55 OK 95 96 100 99 1.8-2.8 2.9/9712=24, 2036/2.1=23...(51) HB2 LEU 70 + QD1 LEU 70 OK 84 85 100 99 2.3-2.6 3.1=94, 2.9/2200=26...(13) HB2 ARG 66 + QD1 LEU 70 OK 67 78 95 90 2.9-4.7 2224/2.1=22, 2.9/9710=19...(22) HG13 ILE 67 + QD1 LEU 70 OK 57 84 75 91 3.8-4.9 1.8/9754=30, 2.1/8429=30...(22) HB2 LEU 55 - QD1 LEU 70 poor 18 85 25 83 3.4-6.6 1.8/1676=22, 3.0/1684=15...(23) HG LEU 36 - QD1 LEU 55 far 3 61 5 - 4.3-6.0 HB2 LEU 70 - QD1 LEU 55 far 0 100 0 - 4.7-6.2 HD2 LYS 58 - QD1 LEU 55 far 0 95 0 - 5.3-8.3 HG13 ILE 67 - QD1 LEU 55 far 0 100 0 - 5.3-6.6 QB ALA 62 - QD1 LEU 55 far 0 81 0 - 5.9-7.1 QB ALA 62 - QD1 LEU 70 far 0 62 0 - 7.4-8.0 HB ILE 11 - QD1 LEU 55 far 0 82 0 - 7.5-8.2 HB2 GLN 50 - QD1 LEU 55 far 0 91 0 - 7.5-8.9 HB ILE 28 - QD1 LEU 55 far 0 96 0 - 8.0-10.0 HB2 GLN 50 - QD1 LEU 70 far 0 72 0 - 8.2-9.3 HD2 LYS 58 - QD1 LEU 70 far 0 76 0 - 8.7-11.1 HG LEU 36 - QD1 LEU 70 far 0 46 0 - 8.8-10.1 HB3 LYS 13 - QD1 LEU 55 far 0 100 0 - 9.0-10.6 HG13 ILE 77 - QD1 LEU 70 far 0 57 0 - 9.3-10.7 HG13 ILE 77 - QD1 LEU 55 far 0 75 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 1690 from cnoeabs.peaks (0.77, 0.43, 25.67 ppm; 2.77 A): 6 out of 16 assignments used, quality = 1.00: QG2 VAL 69 + QD1 LEU 55 OK 96 99 100 97 1.8-2.1 2.1/8451=57...(33) * HB3 LEU 55 + QD1 LEU 55 OK 95 100 100 95 2.2-2.6 3.1=69, 4.0/6706=24...(26) QG2 VAL 69 + QD1 LEU 70 OK 79 82 100 96 3.3-3.7 11285/2.1=36...(30) QD2 LEU 36 + QD1 LEU 55 OK 76 91 100 84 2.7-4.1 8248/2.1=31...(20) HG2 LYS 52 + QD1 LEU 70 OK 62 68 95 96 3.0-4.5 10432=29, 1.8/10433=25...(23) QD1 ILE 67 + QD1 LEU 70 OK 47 56 95 88 1.8-4.8 2.1/9754=23, 8429=23...(26) HB3 LEU 55 - QD1 LEU 70 poor 20 85 30 78 3.7-5.4 1676=19, 3.0/1684=13...(25) QD1 ILE 67 - QD1 LEU 55 far 4 73 5 - 4.3-6.1 HG2 LYS 52 - QD1 LEU 55 far 0 87 0 - 4.4-6.2 QD1 ILE 23 - QD1 LEU 55 far 0 96 0 - 5.7-6.8 QD1 ILE 23 - QD1 LEU 70 far 0 78 0 - 6.1-6.6 QD2 LEU 36 - QD1 LEU 70 far 0 72 0 - 6.5-7.5 QD1 ILE 11 - QD1 LEU 55 far 0 100 0 - 7.3-8.2 QG2 ILE 23 - QD1 LEU 55 far 0 70 0 - 7.8-8.8 QG2 ILE 28 - QD1 LEU 55 far 0 98 0 - 8.2-9.9 QG2 ILE 23 - QD1 LEU 70 far 0 52 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 1691 from cnoeabs.peaks (1.74, 0.43, 25.67 ppm; 3.17 A): 5 out of 12 assignments used, quality = 1.00: * HG LEU 55 + QD1 LEU 55 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 ARG 66 + QD1 LEU 55 OK 78 79 100 99 1.9-3.3 2.9/9712=27, 3.0/8421=23...(48) HB VAL 25 + QD1 LEU 55 OK 59 65 100 90 3.6-4.3 ~8071=25, 8150/2.1=25...(21) HG LEU 55 + QD1 LEU 70 OK 47 85 60 92 3.9-5.4 1684=33, ~8566=19...(25) HB3 ARG 66 + QD1 LEU 70 OK 35 60 65 90 2.3-5.5 2.9/9710=22, 3.0/8421=20...(22) HB3 LEU 36 - QD1 LEU 55 far 0 100 0 - 5.0-6.6 HB VAL 25 - QD1 LEU 70 far 0 49 0 - 6.8-8.6 HG12 ILE 23 - QD1 LEU 55 far 0 88 0 - 7.4-9.1 HB ILE 23 - QD1 LEU 55 far 0 75 0 - 7.6-8.7 HG12 ILE 23 - QD1 LEU 70 far 0 69 0 - 8.4-9.5 HB ILE 23 - QD1 LEU 70 far 0 57 0 - 8.7-9.5 HB3 LEU 36 - QD1 LEU 70 far 0 85 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 1692 from cnoeabs.peaks (0.43, 0.43, 25.67 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 55 + QD1 LEU 55 OK 100 100 - 100 QD1 LEU 70 + QD1 LEU 70 OK 83 83 - 100 Peak 1693 from cnoeabs.peaks (0.33, 0.43, 25.67 ppm; 2.60 A): 2 out of 8 assignments used, quality = 1.00: * QD2 LEU 55 + QD1 LEU 55 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 ILE 61 + QD1 LEU 55 OK 85 100 100 86 2.8-4.0 1921/9511=19...(30) QD2 LEU 55 - QD1 LEU 70 far 0 85 0 - 4.7-5.8 QG2 ILE 61 - QD1 LEU 70 far 0 84 0 - 5.0-6.1 HB2 LYS 58 - QD1 LEU 55 far 0 92 0 - 6.5-8.3 HB2 LYS 58 - QD1 LEU 70 far 0 73 0 - 8.7-11.5 QG2 VAL 76 - QD1 LEU 55 far 0 63 0 - 9.0-9.9 QG2 VAL 76 - QD1 LEU 70 far 0 47 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 1694 from cnoeabs.peaks (8.54, 0.43, 25.67 ppm; 4.13 A): 4 out of 6 assignments used, quality = 1.00: * H GLU 56 + QD1 LEU 55 OK 100 100 100 100 4.1-4.6 6715/6706=70, 4.7=67...(18) H ILE 67 + QD1 LEU 55 OK 98 100 100 98 4.4-4.8 9751=41, 3.6/8421=32...(19) H ILE 67 + QD1 LEU 70 OK 84 84 100 100 3.4-4.3 2116/9754=49...(27) H GLU 56 + QD1 LEU 70 OK 66 85 85 91 4.7-5.8 6720=42, 6711/9412=22...(15) H ILE 28 - QD1 LEU 55 far 0 84 0 - 6.7-8.4 H SER 9 - QD1 LEU 55 far 0 61 0 - 8.4-10.1 Violated in 0 structures by 0.00 A. Peak 1695 from cnoeabs.peaks (8.44, 0.33, 21.38 ppm; 3.71 A): 1 out of 8 assignments used, quality = 1.00: * H LEU 55 + QD2 LEU 55 OK 100 100 100 100 2.3-3.7 6707=100, 6705/2.1=80...(25) H ASN 78 - QG2 VAL 76 poor 12 60 35 57 5.1-5.4 7107/4.2=26, 7106/3.2=13...(9) H THR 74 - QG2 VAL 76 far 6 40 15 - 5.0-5.7 H ALA 22 - QG2 VAL 76 far 0 58 0 - 7.8-9.0 H ASP 82 - QG2 VAL 76 far 0 54 0 - 8.5-9.2 H TRP 48 - QG2 VAL 76 far 0 43 0 - 9.0-9.9 H TRP 48 - QD2 LEU 55 far 0 79 0 - 9.2-11.0 H THR 74 - QD2 LEU 55 far 0 75 0 - 9.9-11.1 Violated in 1 structures by 0.00 A. Peak 1696 from cnoeabs.peaks (3.71, 0.33, 21.38 ppm; 2.98 A): 1 out of 7 assignments used, quality = 0.98: * HA LEU 55 + QD2 LEU 55 OK 98 100 100 98 1.9-2.5 1659=48, 3.0/6707=40...(28) HA GLN 96 - QG2 VAL 76 far 0 59 0 - 6.0-11.2 HA GLU 63 - QD2 LEU 55 far 0 70 0 - 6.6-8.1 HA GLN 50 - QD2 LEU 55 far 0 99 0 - 6.7-8.9 HB2 SER 34 - QD2 LEU 55 far 0 73 0 - 8.0-10.6 HB3 SER 38 - QD2 LEU 55 far 0 100 0 - 8.2-9.9 HD2 PRO 35 - QD2 LEU 55 far 0 98 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 1697 from cnoeabs.peaks (1.60, 0.33, 21.38 ppm; 3.53 A): 5 out of 15 assignments used, quality = 1.00: * HB2 LEU 55 + QD2 LEU 55 OK 100 100 100 100 2.3-3.2 3.1=100 HB2 ARG 66 + QD2 LEU 55 OK 96 96 100 100 2.9-4.4 2036/2.1=31, 1.8/9709=25...(49) HD2 LYS 58 + QD2 LEU 55 OK 73 95 80 96 3.4-5.9 9396/8351=44...(27) HG LEU 36 + QD2 LEU 55 OK 59 61 100 96 2.3-3.5 2.1/8248=49, 2.1/8250=49...(21) HG13 ILE 77 + QG2 VAL 76 OK 21 40 70 76 4.7-6.1 7098/4.2=27, ~9977=19...(12) QB ALA 62 - QD2 LEU 55 far 0 81 0 - 6.3-7.8 HB2 GLN 50 - QD2 LEU 55 far 0 91 0 - 6.7-9.2 HG13 ILE 67 - QD2 LEU 55 far 0 100 0 - 7.2-9.0 HB2 LEU 70 - QD2 LEU 55 far 0 100 0 - 7.2-8.5 HB ILE 11 - QD2 LEU 55 far 0 82 0 - 7.4-8.2 HB3 LYS 13 - QG2 VAL 76 far 0 63 0 - 7.8-8.4 HB ILE 28 - QD2 LEU 55 far 0 96 0 - 7.9-9.5 HB ILE 11 - QG2 VAL 76 far 0 45 0 - 8.2-8.9 HB3 LYS 13 - QD2 LEU 55 far 0 100 0 - 8.5-10.3 HB2 LEU 70 - QG2 VAL 76 far 0 63 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 1698 from cnoeabs.peaks (0.77, 0.33, 21.38 ppm; 2.85 A): 3 out of 15 assignments used, quality = 1.00: * HB3 LEU 55 + QD2 LEU 55 OK 95 100 100 95 2.2-3.2 3.1=74, 3.0/1696=43...(18) QD2 LEU 36 + QD2 LEU 55 OK 88 91 100 97 1.7-2.4 8248=53, 8249/8351=35...(23) QG2 VAL 69 + QD2 LEU 55 OK 81 99 100 81 2.8-3.8 ~8451=27, 8450/2.1=24...(17) QG2 ILE 23 - QG2 VAL 76 poor 9 37 60 43 3.7-4.7 764/2.1=18, 8141=10...(10) QD1 ILE 23 - QG2 VAL 76 far 0 57 0 - 5.2-6.0 QG2 ILE 90 - QG2 VAL 76 far 0 59 0 - 5.7-13.3 QD1 ILE 67 - QD2 LEU 55 far 0 73 0 - 6.0-7.5 HG2 LYS 52 - QD2 LEU 55 far 0 87 0 - 6.1-7.6 QD1 ILE 23 - QD2 LEU 55 far 0 96 0 - 6.2-7.7 QG2 VAL 69 - QG2 VAL 76 far 0 60 0 - 7.1-7.9 QD1 ILE 11 - QD2 LEU 55 far 0 100 0 - 7.1-8.0 QG2 ILE 28 - QD2 LEU 55 far 0 98 0 - 8.2-9.4 QG2 ILE 23 - QD2 LEU 55 far 0 70 0 - 8.4-9.4 QD1 ILE 11 - QG2 VAL 76 far 0 63 0 - 8.7-9.3 QG1 VAL 29 - QD2 LEU 55 far 0 95 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 1699 from cnoeabs.peaks (1.74, 0.33, 21.38 ppm; 3.08 A): 4 out of 11 assignments used, quality = 1.00: * HG LEU 55 + QD2 LEU 55 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 36 + QD2 LEU 55 OK 65 100 85 76 3.5-4.7 1060/8250=30...(14) HB VAL 25 + QD2 LEU 55 OK 60 65 100 91 2.5-3.9 2.1/8071=49, 8150=25...(17) HB3 ARG 66 + QD2 LEU 55 OK 31 79 40 98 3.4-5.6 3.0/8422=18, 2045/3.1=15...(47) HB ILE 23 - QG2 VAL 76 far 0 40 0 - 5.3-6.4 HG12 ILE 23 - QG2 VAL 76 far 0 49 0 - 7.3-8.3 HB2 GLN 96 - QG2 VAL 76 far 0 53 0 - 7.7-11.2 HG12 ILE 23 - QD2 LEU 55 far 0 88 0 - 7.8-9.5 HB ILE 23 - QD2 LEU 55 far 0 75 0 - 8.1-9.3 HB3 PRO 35 - QD2 LEU 55 far 0 98 0 - 8.4-9.7 HB VAL 25 - QG2 VAL 76 far 0 34 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 1700 from cnoeabs.peaks (0.43, 0.33, 21.38 ppm; 2.75 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 55 + QD2 LEU 55 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 70 - QD2 LEU 55 far 0 99 0 - 4.7-5.8 QD2 LEU 15 - QG2 VAL 76 far 0 60 0 - 8.5-10.0 QD1 LEU 55 - QG2 VAL 76 far 0 63 0 - 9.0-9.9 QD1 LEU 70 - QG2 VAL 76 far 0 61 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 1701 from cnoeabs.peaks (0.33, 0.33, 21.38 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 55 + QD2 LEU 55 OK 100 100 - 100 QG2 VAL 76 + QG2 VAL 76 OK 33 33 - 100 Peak 1702 from cnoeabs.peaks (8.54, 0.33, 21.38 ppm; 4.97 A): 2 out of 5 assignments used, quality = 1.00: * H GLU 56 + QD2 LEU 55 OK 100 100 100 100 4.1-4.8 4.7=100 H VAL 14 + QG2 VAL 76 OK 45 63 90 80 5.3-6.5 352/10854=34...(6) H ILE 67 - QD2 LEU 55 far 15 100 15 - 5.9-7.3 H ILE 28 - QD2 LEU 55 far 8 84 10 - 6.3-7.6 H SER 9 - QD2 LEU 55 far 0 61 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 1703 from cnoeabs.peaks (8.54, 3.54, 58.74 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 56 + HA GLU 56 OK 100 100 100 100 2.8-2.9 3.0=100 H ILE 67 - HA GLU 56 far 0 100 0 - 7.4-8.7 Violated in 0 structures by 0.00 A. Peak 1704 from cnoeabs.peaks (3.54, 3.54, 58.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 56 + HA GLU 56 OK 100 100 - 100 Peak 1705 from cnoeabs.peaks (1.91, 3.54, 58.74 ppm; 2.93 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 56 + HA GLU 56 OK 100 100 100 100 2.2-3.0 3.0=96, 3.0/1734=39...(21) HG3 GLU 56 + HA GLU 56 OK 96 96 100 99 2.2-3.7 1734=62, 1.8/1727=52...(17) HB3 GLU 63 - HA GLU 56 far 0 79 0 - 7.6-9.9 HB3 LEU 70 - HA GLU 56 far 0 68 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 1706 from cnoeabs.peaks (1.83, 3.54, 58.74 ppm; 3.06 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 56 + HA GLU 56 OK 100 100 100 100 2.5-3.0 3.0=100 HB ILE 67 - HA GLU 56 far 0 91 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 1707 from cnoeabs.peaks (2.38, 3.54, 58.74 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 56 + HA GLU 56 OK 100 100 100 100 2.4-3.7 1727=100, 1.8/1734=75...(18) HG2 GLU 54 - HA GLU 56 far 0 61 0 - 9.7-10.0 Violated in 3 structures by 0.01 A. Peak 1708 from cnoeabs.peaks (1.90, 3.54, 58.74 ppm; 2.93 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 56 + HA GLU 56 OK 99 100 100 99 2.2-3.7 1734=64, 1.8/1727=52...(18) HB2 GLU 56 + HA GLU 56 OK 96 96 100 100 2.2-3.0 3.0=96, 3.0/1734=39...(21) Violated in 0 structures by 0.00 A. Peak 1709 from cnoeabs.peaks (6.98, 3.54, 58.74 ppm; 3.73 A): 2 out of 3 assignments used, quality = 1.00: * H ALA 57 + HA GLU 56 OK 100 100 100 100 3.4-3.4 3.6=100 H LYS 58 + HA GLU 56 OK 63 73 100 85 3.9-4.4 9560=48, 9577/3.0=34...(10) H ILE 61 - HA GLU 56 far 0 100 0 - 5.7-6.5 Violated in 0 structures by 0.00 A. Peak 1710 from cnoeabs.peaks (4.10, 1.91, 28.82 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.99: * HA ASP 53 + HB2 GLU 56 OK 99 100 100 99 2.2-4.7 1718/1.8=76, 1600=56...(11) HA LYS 58 - HB2 GLU 56 far 0 100 0 - 7.8-8.4 Violated in 3 structures by 0.06 A. Peak 1711 from cnoeabs.peaks (8.54, 1.91, 28.82 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 56 + HB2 GLU 56 OK 100 100 100 100 2.3-3.6 6724/1.8=87, 4.0=74...(17) H ILE 67 - HB2 GLU 56 far 0 100 0 - 7.6-9.8 H VAL 14 - HB3 GLN 96 far 0 36 0 - 7.9-14.3 Violated in 0 structures by 0.00 A. Peak 1712 from cnoeabs.peaks (3.54, 1.91, 28.82 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 56 + HB2 GLU 56 OK 100 100 100 100 2.2-3.0 3.0=100 HA ILE 67 - HB2 GLU 56 far 0 94 0 - 7.9-10.1 Violated in 0 structures by 0.00 A. Peak 1713 from cnoeabs.peaks (1.91, 1.91, 28.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 56 + HB2 GLU 56 OK 100 100 - 100 Peak 1714 from cnoeabs.peaks (1.83, 1.91, 28.82 ppm; 2.75 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 56 + HB2 GLU 56 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 67 - HB2 GLU 56 far 0 91 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 1715 from cnoeabs.peaks (2.38, 1.91, 28.82 ppm; 3.19 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 56 + HB2 GLU 56 OK 100 100 100 100 2.2-2.8 3.0=100 HB2 PRO 100 - HB3 GLN 96 far 0 32 0 - 7.6-11.1 HG2 GLU 54 - HB2 GLU 56 far 0 61 0 - 8.3-10.4 HG2 GLN 50 - HB2 GLU 56 far 0 100 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 1716 from cnoeabs.peaks (1.90, 1.91, 28.82 ppm; diagonal): 2 out of 2 assignments used, quality = 0.97: HB2 GLU 56 + HB2 GLU 56 OK 96 96 - 100 HB3 GLN 96 + HB3 GLN 96 OK 27 27 - 100 Reference assignment not found: HG3 GLU 56 - HB2 GLU 56 Peak 1717 from cnoeabs.peaks (6.98, 1.91, 28.82 ppm; 4.17 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 57 + HB2 GLU 56 OK 100 100 100 100 3.1-4.4 4.3=88, 6736/1.8=87...(10) H LYS 58 + HB2 GLU 56 OK 58 73 85 92 5.2-6.2 9560/3.0=43, 4.5/6735=36...(10) H ILE 61 - HB2 GLU 56 far 0 100 0 - 7.9-9.1 HZ3 TRP 48 - HB2 GLU 56 far 0 59 0 - 8.9-11.2 Violated in 2 structures by 0.01 A. Peak 1718 from cnoeabs.peaks (4.10, 1.83, 28.82 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 53 + HB3 GLU 56 OK 100 100 100 100 2.7-4.5 1710/1.8=77, 1601=63...(11) HA LYS 58 - HB3 GLU 56 far 0 100 0 - 7.5-8.0 Violated in 6 structures by 0.04 A. Peak 1719 from cnoeabs.peaks (8.54, 1.83, 28.82 ppm; 3.53 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 56 + HB3 GLU 56 OK 100 100 100 100 2.8-3.6 6724=100, 1711/1.8=69...(12) H ILE 67 - HB3 GLU 56 far 0 100 0 - 9.0-10.4 Violated in 17 structures by 0.03 A. Peak 1720 from cnoeabs.peaks (3.54, 1.83, 28.82 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 56 + HB3 GLU 56 OK 100 100 100 100 2.5-3.0 3.0=100 HA ILE 67 - HB3 GLU 56 far 0 94 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 1721 from cnoeabs.peaks (1.91, 1.83, 28.82 ppm; 2.66 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 56 + HB3 GLU 56 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 56 + HB3 GLU 56 OK 95 96 100 99 2.2-2.8 1736=83, 1.8/1729=57...(14) HB3 GLU 63 - HB3 GLU 56 far 0 79 0 - 8.7-12.2 Violated in 0 structures by 0.00 A. Peak 1722 from cnoeabs.peaks (1.83, 1.83, 28.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 56 + HB3 GLU 56 OK 100 100 - 100 Peak 1723 from cnoeabs.peaks (2.38, 1.83, 28.82 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 56 + HB3 GLU 56 OK 100 100 100 100 2.8-3.0 3.0=100 HG2 GLU 54 - HB3 GLU 56 far 0 61 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 1724 from cnoeabs.peaks (1.90, 1.83, 28.82 ppm; 2.66 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 56 + HB3 GLU 56 OK 99 100 100 99 2.2-2.8 1736=86, 1.8/1729=57...(14) HB2 GLU 56 + HB3 GLU 56 OK 96 96 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1725 from cnoeabs.peaks (6.98, 1.83, 28.82 ppm; 4.17 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 57 + HB3 GLU 56 OK 100 100 100 100 3.2-4.0 6736=100, 6733/6724=79...(8) H LYS 58 + HB3 GLU 56 OK 44 73 65 91 5.3-5.9 4.5/6736=47, 9560/3.0=43...(7) H ILE 61 - HB3 GLU 56 far 0 100 0 - 8.0-8.9 HZ3 TRP 48 - HB3 GLU 56 far 0 59 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 1726 from cnoeabs.peaks (8.54, 2.38, 37.44 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 56 + HG2 GLU 56 OK 100 100 100 100 2.0-2.9 6725=100, 1733/1.8=70...(16) H ILE 67 - HG2 GLU 56 far 0 100 0 - 6.4-8.1 Violated in 0 structures by 0.00 A. Peak 1727 from cnoeabs.peaks (3.54, 2.38, 37.44 ppm; 3.46 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 56 + HG2 GLU 56 OK 100 100 100 100 2.4-3.7 1707=97, 1734/1.8=73...(18) HA ILE 67 - HG2 GLU 56 far 0 94 0 - 6.3-7.9 HA TRP 48 - HG2 GLU 56 far 0 65 0 - 9.2-10.7 Violated in 5 structures by 0.02 A. Peak 1728 from cnoeabs.peaks (1.91, 2.38, 37.44 ppm; 2.62 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 56 + HG2 GLU 56 OK 98 100 100 98 2.2-2.8 3.0=66, 1.8/1729=55...(15) HG3 GLU 56 + HG2 GLU 56 OK 96 96 100 100 1.8-1.8 1.8=100 HB3 LEU 70 - HG2 GLU 56 far 0 68 0 - 7.6-8.5 HB3 GLU 63 - HG2 GLU 56 far 0 79 0 - 7.8-10.7 Violated in 0 structures by 0.00 A. Peak 1729 from cnoeabs.peaks (1.83, 2.38, 37.44 ppm; 2.89 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 56 + HG2 GLU 56 OK 100 100 100 100 2.8-3.0 3.0=89, 1736/1.8=69...(15) HB ILE 67 - HG2 GLU 56 far 0 91 0 - 8.0-9.9 Violated in 17 structures by 0.06 A. Peak 1730 from cnoeabs.peaks (2.38, 2.38, 37.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 56 + HG2 GLU 56 OK 100 100 - 100 Peak 1731 from cnoeabs.peaks (1.90, 2.38, 37.44 ppm; 2.62 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 56 + HG2 GLU 56 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 56 + HG2 GLU 56 OK 95 96 100 98 2.2-2.8 3.0=66, 1.8/1729=55...(15) Violated in 0 structures by 0.00 A. Peak 1732 from cnoeabs.peaks (6.98, 2.38, 37.44 ppm; 5.06 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 57 + HG2 GLU 56 OK 100 100 100 100 4.1-5.0 6737=100, 6733/6725=93...(9) H LYS 58 + HG2 GLU 56 OK 36 73 50 97 5.9-7.0 4.5/6737=57...(7) HZ3 TRP 48 - HG2 GLU 56 far 0 59 0 - 7.2-9.7 H ILE 61 - HG2 GLU 56 far 0 100 0 - 7.9-9.7 Violated in 0 structures by 0.00 A. Peak 1733 from cnoeabs.peaks (8.54, 1.90, 37.44 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 56 + HG3 GLU 56 OK 100 100 100 100 1.9-3.6 6725/1.8=80...(17) H ILE 67 - HG3 GLU 56 far 0 100 0 - 6.4-9.4 Violated in 3 structures by 0.01 A. Peak 1734 from cnoeabs.peaks (3.54, 1.90, 37.44 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 56 + HG3 GLU 56 OK 100 100 100 100 2.2-3.7 1727/1.8=70, 3.0/1736=64...(20) HA ILE 67 - HG3 GLU 56 far 0 94 0 - 6.7-9.3 HA TRP 48 - HG3 GLU 56 far 0 65 0 - 9.6-12.0 Violated in 5 structures by 0.06 A. Peak 1735 from cnoeabs.peaks (1.91, 1.90, 37.44 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: HG3 GLU 56 + HG3 GLU 56 OK 96 96 - 100 Reference assignment not found: HB2 GLU 56 - HG3 GLU 56 Peak 1736 from cnoeabs.peaks (1.83, 1.90, 37.44 ppm; 2.80 A): 1 out of 2 assignments used, quality = 0.99: * HB3 GLU 56 + HG3 GLU 56 OK 99 100 100 99 2.2-2.8 3.0=80, 1729/1.8=63...(15) HB ILE 67 - HG3 GLU 56 far 0 91 0 - 8.2-11.3 Violated in 1 structures by 0.00 A. Peak 1737 from cnoeabs.peaks (2.38, 1.90, 37.44 ppm; 2.78 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 56 + HG3 GLU 56 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 54 - HG3 GLU 56 far 0 61 0 - 7.6-10.7 HG2 GLN 50 - HG3 GLU 56 far 0 100 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 1738 from cnoeabs.peaks (1.90, 1.90, 37.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 56 + HG3 GLU 56 OK 100 100 - 100 Peak 1739 from cnoeabs.peaks (6.98, 1.90, 37.44 ppm; 4.72 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 57 + HG3 GLU 56 OK 100 100 100 100 2.7-5.2 6736/1736=85...(10) H LYS 58 + HG3 GLU 56 OK 24 73 35 92 5.3-6.9 9560/1734=49...(8) H ILE 61 - HG3 GLU 56 far 0 100 0 - 7.6-9.6 HZ3 TRP 48 - HG3 GLU 56 far 0 59 0 - 7.7-11.1 Violated in 14 structures by 0.10 A. Peak 1740 from cnoeabs.peaks (6.98, 4.17, 52.42 ppm; 2.96 A): 2 out of 7 assignments used, quality = 1.00: * H ALA 57 + HA ALA 57 OK 100 100 100 100 2.8-2.9 3.0=100 H LYS 58 + HA ALA 57 OK 54 73 100 74 3.5-3.6 3.6=57, 1745/2.1=27...(5) H ILE 61 - HA ALA 62 far 0 48 0 - 5.1-5.5 H ILE 61 - HA ALA 57 far 0 100 0 - 7.4-8.0 H LYS 58 - HA ALA 62 far 0 29 0 - 8.3-9.6 H ALA 57 - HA ALA 62 far 0 48 0 - 9.2-10.6 HD2 HIS 7 - HA ALA 62 far 0 38 0 - 9.7-15.7 Violated in 0 structures by 0.00 A. Peak 1741 from cnoeabs.peaks (4.17, 4.17, 52.42 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 57 + HA ALA 57 OK 100 100 - 100 HA ALA 62 + HA ALA 62 OK 41 41 - 100 Peak 1742 from cnoeabs.peaks (1.44, 4.17, 52.42 ppm; 2.41 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 57 + HA ALA 57 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 LYS 58 - HA ALA 57 far 0 85 0 - 5.9-7.2 HG3 LYS 58 - HA ALA 62 far 0 36 0 - 8.4-10.6 QB ALA 57 - HA ALA 62 far 0 48 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 1743 from cnoeabs.peaks (7.01, 4.17, 52.42 ppm; 3.21 A): 2 out of 7 assignments used, quality = 0.98: * H LYS 58 + HA ALA 57 OK 93 100 100 93 3.5-3.6 6744=84, 1748/2.1=43...(5) H ALA 57 + HA ALA 57 OK 73 73 100 100 2.8-2.9 3.0=100 H ILE 61 - HA ALA 62 far 0 24 0 - 5.1-5.5 QD PHE 10 - HA ALA 62 far 0 29 0 - 7.2-8.2 H ILE 61 - HA ALA 57 far 0 61 0 - 7.4-8.0 H LYS 58 - HA ALA 62 far 0 48 0 - 8.3-9.6 H ALA 57 - HA ALA 62 far 0 29 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 1744 from cnoeabs.peaks (4.04, 1.44, 18.21 ppm; 3.00 A): 1 out of 1 assignment used, quality = 0.99: * HA GLU 54 + QB ALA 57 OK 99 100 100 99 2.5-3.2 1622=90, 6730/6740=41...(11) Violated in 6 structures by 0.03 A. Peak 1745 from cnoeabs.peaks (6.98, 1.44, 18.21 ppm; 2.50 A): 2 out of 3 assignments used, quality = 1.00: * H ALA 57 + QB ALA 57 OK 100 100 100 100 2.0-2.1 6740=100, 6730/1744=24...(16) H LYS 58 + QB ALA 57 OK 60 73 100 82 2.6-2.9 3.7=30, 6744/2.1=25...(17) H ILE 61 - QB ALA 57 far 0 100 0 - 6.6-7.2 Violated in 0 structures by 0.00 A. Peak 1746 from cnoeabs.peaks (4.17, 1.44, 18.21 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 57 + QB ALA 57 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 62 - QB ALA 57 far 0 93 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 1747 from cnoeabs.peaks (1.44, 1.44, 18.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 57 + QB ALA 57 OK 100 100 - 100 Peak 1748 from cnoeabs.peaks (7.01, 1.44, 18.21 ppm; 2.74 A): 2 out of 4 assignments used, quality = 0.98: * H LYS 58 + QB ALA 57 OK 93 100 100 93 2.6-2.9 6745=47, 6744/2.1=42...(19) H ALA 57 + QB ALA 57 OK 70 73 100 96 2.0-2.1 2.9=81, 6730/1744=21...(17) H ILE 61 - QB ALA 57 far 0 61 0 - 6.6-7.2 QD PHE 10 - QB ALA 57 far 0 73 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 1749 from cnoeabs.peaks (7.01, 4.11, 53.53 ppm; 3.72 A): 3 out of 4 assignments used, quality = 1.00: * H LYS 58 + HA LYS 58 OK 100 100 100 100 2.8-2.9 3.0=100 H ILE 61 + HA LYS 58 OK 56 61 100 91 4.4-5.1 5.0/9546=27...(16) H ALA 57 + HA LYS 58 OK 49 73 70 95 5.1-5.3 6740/4.4=36, 6729=34...(20) QD PHE 10 - HA LYS 58 far 0 73 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 1750 from cnoeabs.peaks (4.11, 4.11, 53.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 58 + HA LYS 58 OK 100 100 - 100 Peak 1751 from cnoeabs.peaks (0.35, 4.11, 53.53 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 58 + HA LYS 58 OK 100 100 100 100 2.2-3.0 3.0=100 QG2 ILE 61 - HA LYS 58 far 0 98 0 - 5.6-6.5 QD2 LEU 55 - HA LYS 58 far 0 92 0 - 6.7-7.5 Violated in 0 structures by 0.00 A. Peak 1752 from cnoeabs.peaks (1.55, 4.11, 53.53 ppm; 3.76 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 58 + HA LYS 58 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 36 - HA LYS 58 far 0 98 0 - 7.9-9.0 HB2 ARG 66 - HA LYS 58 far 0 65 0 - 8.7-10.7 QB ALA 62 - HA LYS 58 far 0 88 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 1753 from cnoeabs.peaks (1.28, 4.11, 53.53 ppm; 3.89 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 58 + HA LYS 58 OK 100 100 100 100 2.3-3.1 4.0=89, 3.0/1755=59...(27) HB ILE 61 + HA LYS 58 OK 44 99 45 98 4.7-6.3 1913/9546=44...(31) HG2 ARG 66 - HA LYS 58 far 0 99 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 1754 from cnoeabs.peaks (1.47, 4.11, 53.53 ppm; 3.54 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 58 + HA LYS 58 OK 100 100 100 100 3.1-4.0 4.0=67, 3.0/1755=49...(25) QB ALA 57 + HA LYS 58 OK 83 85 100 97 3.7-3.8 4.4=52, 9543/4.0=37...(18) Violated in 0 structures by 0.00 A. Peak 1755 from cnoeabs.peaks (1.62, 4.11, 53.53 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 58 + HA LYS 58 OK 100 100 100 100 2.8-4.7 1805=88, 1807/3.0=82...(30) HB2 LEU 55 - HA LYS 58 far 0 95 0 - 7.3-8.7 HB2 ARG 66 - HA LYS 58 far 0 73 0 - 8.7-10.7 Violated in 14 structures by 0.24 A. Peak 1756 from cnoeabs.peaks (1.36, 4.11, 53.53 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 58 + HA LYS 58 OK 100 100 100 100 3.7-4.6 1816=85, 1.8/1755=78...(33) Violated in 16 structures by 0.27 A. Peak 1760 from cnoeabs.peaks (7.01, 0.35, 29.76 ppm; 4.58 A): 3 out of 4 assignments used, quality = 1.00: * H LYS 58 + HB2 LYS 58 OK 100 100 100 100 2.8-3.6 3.7=100 H ILE 61 + HB2 LYS 58 OK 60 61 100 97 2.4-4.7 5.0/9547=46, 9618/1.8=41...(16) H ALA 57 + HB2 LYS 58 OK 43 73 60 99 5.0-6.2 4.5/6747=49, ~9543=41...(16) QD PHE 10 - HB2 LYS 58 far 0 73 0 - 6.8-8.4 Violated in 0 structures by 0.00 A. Peak 1761 from cnoeabs.peaks (4.11, 0.35, 29.76 ppm; 4.93 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 58 + HB2 LYS 58 OK 100 100 100 100 2.2-3.0 3.0=100 HB THR 8 - HB2 LYS 58 far 0 85 0 - 8.6-10.3 HA ASP 53 - HB2 LYS 58 far 0 100 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 1762 from cnoeabs.peaks (0.35, 0.35, 29.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 58 + HB2 LYS 58 OK 100 100 - 100 Peak 1763 from cnoeabs.peaks (1.55, 0.35, 29.76 ppm; 3.92 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 58 + HB2 LYS 58 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 66 - HB2 LYS 58 far 0 65 0 - 6.0-9.8 HG LEU 36 - HB2 LYS 58 far 0 98 0 - 6.6-7.9 QB ALA 62 - HB2 LYS 58 far 0 88 0 - 7.0-8.9 Violated in 0 structures by 0.00 A. Peak 1764 from cnoeabs.peaks (1.28, 0.35, 29.76 ppm; 4.35 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 58 + HB2 LYS 58 OK 100 100 100 100 2.6-2.9 3.0=100 HB ILE 61 + HB2 LYS 58 OK 94 99 95 100 1.9-5.9 3.2/9547=60...(33) HG2 ARG 66 - HB2 LYS 58 far 0 99 0 - 7.1-10.6 Violated in 0 structures by 0.00 A. Peak 1765 from cnoeabs.peaks (1.47, 0.35, 29.76 ppm; 4.35 A): 2 out of 3 assignments used, quality = 1.00: * HG3 LYS 58 + HB2 LYS 58 OK 100 100 100 100 2.2-2.9 3.0=100 QB ALA 57 + HB2 LYS 58 OK 85 85 100 99 4.7-5.3 9543/3.0=69, 3.7/6747=56...(18) HB2 LEU 36 - HB2 LYS 58 far 0 99 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 1766 from cnoeabs.peaks (1.62, 0.35, 29.76 ppm; 4.84 A): 2 out of 3 assignments used, quality = 1.00: * HD2 LYS 58 + HB2 LYS 58 OK 100 100 100 100 2.3-3.9 3.6=100 HB2 LEU 55 + HB2 LYS 58 OK 24 95 30 85 6.1-8.2 ~9564=38, ~9563=38...(15) HB2 ARG 66 - HB2 LYS 58 far 4 73 5 - 6.0-9.8 Violated in 0 structures by 0.00 A. Peak 1767 from cnoeabs.peaks (1.36, 0.35, 29.76 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 58 + HB2 LYS 58 OK 100 100 100 100 2.5-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1771 from cnoeabs.peaks (7.01, 1.55, 29.76 ppm; 4.02 A): 4 out of 11 assignments used, quality = 1.00: * H LYS 58 + HB3 LYS 58 OK 100 100 100 100 2.4-3.6 3.7=100 H ILE 61 + HB3 LYS 58 OK 59 61 100 96 2.6-3.7 9618=44, 2.9/8368=28...(15) H ALA 57 + HB3 LYS 58 OK 57 73 80 97 4.6-6.2 4.5/6748=49, 9538=33...(20) HE21 GLN 81 + HB3 LYS 84 OK 22 44 85 60 3.2-6.4 10979/1.8=17, ~10978=16...(8) QD PHE 10 - HB2 ARG 66 poor 12 40 30 - 5.1-6.4 H ALA 57 - HB2 ARG 66 far 0 40 0 - 6.2-7.5 H ILE 61 - HB2 ARG 66 far 0 32 0 - 6.6-8.8 QD PHE 10 - HB3 LYS 58 far 0 73 0 - 6.6-7.7 H LYS 58 - HB2 ARG 66 far 0 64 0 - 6.8-8.2 QE PHE 99 - HG13 ILE 77 far 0 32 0 - 6.8-9.1 HE21 GLN 81 - HG13 ILE 77 far 0 58 0 - 9.2-13.1 Violated in 0 structures by 0.00 A. Peak 1772 from cnoeabs.peaks (4.11, 1.55, 29.76 ppm; 4.65 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 58 + HB3 LYS 58 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASP 53 - HB2 ARG 66 far 0 64 0 - 6.9-8.6 HA ASP 53 - HB3 LYS 58 far 0 100 0 - 8.5-10.1 HA LYS 58 - HB2 ARG 66 far 0 64 0 - 8.7-10.7 HB THR 8 - HB3 LYS 58 far 0 85 0 - 8.9-10.2 HB THR 8 - HB2 ARG 66 far 0 48 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 1773 from cnoeabs.peaks (0.35, 1.55, 29.76 ppm; 3.50 A): 5 out of 6 assignments used, quality = 1.00: * HB2 LYS 58 + HB3 LYS 58 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 ILE 61 + HB3 LYS 58 OK 91 98 95 99 3.4-5.2 3.3/9548=27, 4.0/9618=26...(36) QG2 ILE 61 + HB2 ARG 66 OK 59 60 100 98 2.1-3.9 9624/3.0=44, 9713/2.9=40...(27) QD2 LEU 55 + HB2 ARG 66 OK 53 54 100 99 2.9-4.4 9496/3.0=22, 9709/1.8=19...(46) QD2 LEU 55 + HB3 LYS 58 OK 30 92 40 81 4.7-6.0 8351/9548=25...(19) HB2 LYS 58 - HB2 ARG 66 far 0 64 0 - 6.0-9.8 Violated in 0 structures by 0.00 A. Peak 1774 from cnoeabs.peaks (1.55, 1.55, 29.76 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 LYS 58 + HB3 LYS 58 OK 100 100 - 100 HG13 ILE 77 + HG13 ILE 77 OK 53 53 - 100 HB2 ARG 66 + HB2 ARG 66 OK 35 35 - 100 HB3 LYS 84 + HB3 LYS 84 OK 27 27 - 100 Peak 1775 from cnoeabs.peaks (1.28, 1.55, 29.76 ppm; 3.85 A): 4 out of 10 assignments used, quality = 1.00: * HG2 LYS 58 + HB3 LYS 58 OK 100 100 100 100 2.8-3.0 3.0=100 HB ILE 61 + HB3 LYS 58 OK 99 99 100 99 2.0-4.2 6800/9618=40...(30) HG2 ARG 66 + HB2 ARG 66 OK 62 62 100 100 2.5-3.0 2.9=100 HB ILE 61 + HB2 ARG 66 OK 31 63 50 99 4.2-6.5 ~9713=34, ~9711=33...(25) HG12 ILE 67 - HB2 ARG 66 far 0 39 0 - 6.0-7.2 HG2 LYS 58 - HB2 ARG 66 far 0 64 0 - 7.1-10.3 HG2 ARG 66 - HB3 LYS 58 far 0 99 0 - 7.4-10.4 HD2 LYS 52 - HB2 ARG 66 far 0 34 0 - 7.7-10.3 HB2 LYS 13 - HG13 ILE 77 far 0 45 0 - 9.6-10.9 HD2 LYS 52 - HG13 ILE 77 far 0 33 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 1776 from cnoeabs.peaks (1.47, 1.55, 29.76 ppm; 4.29 A): 5 out of 13 assignments used, quality = 1.00: * HG3 LYS 58 + HB3 LYS 58 OK 100 100 100 100 2.2-2.9 3.0=100 QB ALA 57 + HB3 LYS 58 OK 85 85 100 99 4.4-5.2 3.7/6748=70, 9543/3.0=68...(18) HB ILE 77 + HG13 ILE 77 OK 63 63 100 100 2.5-3.0 3.0=100 HG LEU 70 + HB2 ARG 66 OK 29 31 100 94 3.5-5.6 ~9708=25, ~9710=22...(23) QB ALA 47 + HG13 ILE 77 OK 25 31 100 81 4.0-5.5 8304/2.1=53, 2448/1.8=29...(6) HB3 LEU 51 - HB2 ARG 66 far 6 56 10 - 5.4-9.0 HG3 LYS 58 - HB2 ARG 66 far 0 64 0 - 6.1-9.9 QB ALA 57 - HB2 ARG 66 far 0 48 0 - 7.2-8.4 HB3 LEU 51 - HG13 ILE 77 far 0 55 0 - 7.5-10.2 HB2 LEU 36 - HB3 LYS 58 far 0 99 0 - 8.2-9.4 HB2 LEU 36 - HB2 ARG 66 far 0 63 0 - 8.3-10.2 QB ALA 45 - HG13 ILE 77 far 0 63 0 - 9.1-11.2 HG LEU 70 - HG13 ILE 77 far 0 31 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 1777 from cnoeabs.peaks (1.62, 1.55, 29.76 ppm; 3.48 A): 3 out of 10 assignments used, quality = 1.00: * HD2 LYS 58 + HB3 LYS 58 OK 100 100 100 100 2.0-2.9 3.6=88, 6751/6748=49...(30) HB2 LEU 55 + HB2 ARG 66 OK 56 57 100 99 2.2-3.7 1666/1.8=20, ~11165=17...(55) HB2 LEU 55 + HB3 LYS 58 OK 22 95 45 53 4.5-8.0 ~9564=17, ~9563=17...(11) HG13 ILE 67 - HB2 ARG 66 far 3 51 5 - 4.7-6.0 HD2 LYS 58 - HB2 ARG 66 far 0 64 0 - 6.3-9.5 HB2 LEU 70 - HB2 ARG 66 far 0 58 0 - 6.3-8.4 HB2 ARG 66 - HB3 LYS 58 far 0 73 0 - 6.6-8.7 HB2 LEU 70 - HG13 ILE 77 far 0 58 0 - 8.6-10.6 HB3 PRO 43 - HG13 ILE 77 far 0 53 0 - 9.7-12.2 HB3 LYS 13 - HG13 ILE 77 far 0 52 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 1778 from cnoeabs.peaks (1.36, 1.55, 29.76 ppm; 4.66 A): 3 out of 9 assignments used, quality = 1.00: * HD3 LYS 58 + HB3 LYS 58 OK 100 100 100 100 2.1-3.7 3.6=100 HD3 LYS 84 + HB3 LYS 84 OK 47 47 100 100 2.4-4.2 3.8=100 HG3 LYS 84 + HB3 LYS 84 OK 45 45 100 100 2.3-3.0 3.0=100 HG LEU 83 - HB3 LYS 84 poor 19 47 40 - 5.7-7.1 HB3 LYS 52 - HB2 ARG 66 poor 15 37 40 - 4.8-8.7 HD3 LYS 58 - HB2 ARG 66 far 0 64 0 - 6.6-9.6 QB ALA 64 - HB2 ARG 66 far 0 59 0 - 7.0-7.8 HB2 LYS 88 - HB3 LYS 84 far 0 32 0 - 9.1-10.5 HG LEU 17 - HG13 ILE 77 far 0 51 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 1782 from cnoeabs.peaks (7.01, 1.28, 23.86 ppm; 3.74 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 58 + HG2 LYS 58 OK 100 100 100 100 1.7-3.3 6748/3.0=68, 6749=67...(22) H ALA 57 + HG2 LYS 58 OK 57 73 80 97 3.5-5.3 2.9/9543=65, 9539=32...(21) H ILE 61 - HG2 LYS 58 far 3 61 5 - 5.1-6.2 QD PHE 10 - HG2 LYS 58 far 0 73 0 - 7.3-8.7 Violated in 0 structures by 0.00 A. Peak 1783 from cnoeabs.peaks (4.11, 1.28, 23.86 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 58 + HG2 LYS 58 OK 100 100 100 100 2.3-3.1 4.0=100 HA ASP 53 - HG2 LYS 58 far 0 100 0 - 7.2-9.4 Violated in 0 structures by 0.00 A. Peak 1784 from cnoeabs.peaks (0.35, 1.28, 23.86 ppm; 3.73 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 58 + HG2 LYS 58 OK 100 100 100 100 2.6-2.9 3.0=100 QD2 LEU 55 + HG2 LYS 58 OK 22 92 25 95 4.5-6.4 8351/9549=41...(21) QG2 ILE 61 - HG2 LYS 58 far 15 98 15 - 5.0-6.3 Violated in 0 structures by 0.00 A. Peak 1785 from cnoeabs.peaks (1.55, 1.28, 23.86 ppm; 3.57 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 58 + HG2 LYS 58 OK 100 100 100 100 2.8-3.0 3.0=100 HG LEU 36 - HG2 LYS 58 far 0 98 0 - 5.4-7.0 HB2 ARG 66 - HG2 LYS 58 far 0 65 0 - 7.1-10.3 QB ALA 62 - HG2 LYS 58 far 0 88 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 1786 from cnoeabs.peaks (1.28, 1.28, 23.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 58 + HG2 LYS 58 OK 100 100 - 100 Peak 1787 from cnoeabs.peaks (1.47, 1.28, 23.86 ppm; 2.85 A): 2 out of 3 assignments used, quality = 1.00: * HG3 LYS 58 + HG2 LYS 58 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 57 + HG2 LYS 58 OK 77 85 100 91 3.0-3.8 9543=56, 3.7/6749=20...(17) HB2 LEU 36 - HG2 LYS 58 far 0 99 0 - 8.0-9.3 Violated in 0 structures by 0.00 A. Peak 1788 from cnoeabs.peaks (1.62, 1.28, 23.86 ppm; 3.57 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 58 + HG2 LYS 58 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 55 - HG2 LYS 58 far 0 95 0 - 5.2-8.3 HB2 ARG 66 - HG2 LYS 58 far 0 73 0 - 7.1-10.3 Violated in 0 structures by 0.00 A. Peak 1789 from cnoeabs.peaks (1.36, 1.28, 23.86 ppm; 3.10 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 58 + HG2 LYS 58 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1790 from cnoeabs.peaks (2.86, 1.28, 23.86 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 58 + HG2 LYS 58 OK 100 100 100 100 2.3-3.7 1830=100, 1.8/1841=81...(21) Violated in 0 structures by 0.00 A. Peak 1791 from cnoeabs.peaks (3.00, 1.28, 23.86 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 58 + HG2 LYS 58 OK 100 100 100 100 2.2-4.0 3.9=100 HB2 TRP 60 - HG2 LYS 58 far 0 61 0 - 6.5-7.8 Violated in 0 structures by 0.00 A. Peak 1793 from cnoeabs.peaks (7.01, 1.47, 23.86 ppm; 4.06 A): 2 out of 5 assignments used, quality = 1.00: * H LYS 58 + HG3 LYS 58 OK 100 100 100 100 2.5-4.1 6748/3.0=77, 6751/3.0=68...(21) H ILE 61 + HG3 LYS 58 OK 33 61 60 88 4.4-5.8 5.0/9550=34, 9618/3.0=28...(12) H ALA 57 - HG3 LYS 58 poor 18 73 25 - 4.2-6.5 QD PHE 10 - HG3 LYS 58 far 0 73 0 - 5.7-7.9 HE21 GLN 81 - HG2 PRO 43 far 0 84 0 - 7.0-13.2 Violated in 0 structures by 0.00 A. Peak 1794 from cnoeabs.peaks (4.11, 1.47, 23.86 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 58 + HG3 LYS 58 OK 100 100 100 100 3.1-4.0 4.0=100 HA ASP 53 - HG3 LYS 58 far 0 100 0 - 7.8-10.5 HB THR 8 - HG3 LYS 58 far 0 85 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 1795 from cnoeabs.peaks (0.35, 1.47, 23.86 ppm; 3.88 A): 3 out of 3 assignments used, quality = 1.00: * HB2 LYS 58 + HG3 LYS 58 OK 100 100 100 100 2.2-2.9 3.0=100 QD2 LEU 55 + HG3 LYS 58 OK 31 92 35 96 3.4-6.3 8351/9550=41...(20) QG2 ILE 61 + HG3 LYS 58 OK 29 98 30 100 3.7-6.1 1921/9550=49, ~9549=31...(39) Violated in 0 structures by 0.00 A. Peak 1796 from cnoeabs.peaks (1.55, 1.47, 23.86 ppm; 3.43 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 58 + HG3 LYS 58 OK 100 100 100 100 2.2-2.9 3.0=100 HG2 ARG 44 + HG2 PRO 43 OK 23 79 65 45 3.9-7.5 4.0/9251=17, 6535/4.8=14...(7) HG LEU 36 - HG3 LYS 58 far 15 98 15 - 4.5-6.4 HG3 ARG 44 - HG2 PRO 43 far 4 81 5 - 4.9-6.8 HB2 ARG 66 - HG3 LYS 58 far 0 65 0 - 6.1-9.9 QB ALA 62 - HG3 LYS 58 far 0 88 0 - 7.8-9.6 Violated in 0 structures by 0.00 A. Peak 1797 from cnoeabs.peaks (1.28, 1.47, 23.86 ppm; 3.03 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 58 + HG3 LYS 58 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 61 + HG3 LYS 58 OK 28 99 30 94 3.4-6.7 3.2/9550=26, ~9549=18...(34) HG2 ARG 66 - HG3 LYS 58 far 0 99 0 - 7.3-11.5 Violated in 0 structures by 0.00 A. Peak 1798 from cnoeabs.peaks (1.47, 1.47, 23.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 58 + HG3 LYS 58 OK 100 100 - 100 HG2 PRO 43 + HG2 PRO 43 OK 85 85 - 100 Peak 1799 from cnoeabs.peaks (1.62, 1.47, 23.86 ppm; 3.26 A): 2 out of 5 assignments used, quality = 1.00: * HD2 LYS 58 + HG3 LYS 58 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 PRO 43 + HG2 PRO 43 OK 79 79 100 100 2.3-3.0 2.3=100 HB2 LEU 55 - HG3 LYS 58 far 9 95 10 - 3.7-8.7 HB2 ARG 44 - HG2 PRO 43 far 0 90 0 - 5.4-6.2 HB2 ARG 66 - HG3 LYS 58 far 0 73 0 - 6.1-9.9 Violated in 0 structures by 0.00 A. Peak 1800 from cnoeabs.peaks (1.36, 1.47, 23.86 ppm; 3.34 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 58 + HG3 LYS 58 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 84 - HG2 PRO 43 far 0 88 0 - 8.3-13.4 HG3 LYS 84 - HG2 PRO 43 far 0 85 0 - 9.6-12.8 HB3 LYS 52 - HG3 LYS 58 far 0 70 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 1801 from cnoeabs.peaks (2.86, 1.47, 23.86 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 58 + HG3 LYS 58 OK 100 100 100 100 2.0-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 1802 from cnoeabs.peaks (3.00, 1.47, 23.86 ppm; 4.51 A): 1 out of 5 assignments used, quality = 1.00: * HE3 LYS 58 + HG3 LYS 58 OK 100 100 100 100 2.6-3.7 3.9=100 HD3 ARG 44 - HG2 PRO 43 poor 12 57 45 48 3.5-8.5 5.4/9251=21, 6.0/6527=17...(4) HD2 ARG 44 - HG2 PRO 43 poor 11 55 40 48 3.7-7.4 5.4/9251=21, 6.0/6527=17...(4) HB2 TRP 60 - HG3 LYS 58 far 9 61 15 - 5.8-7.5 HB3 PHE 41 - HG2 PRO 43 far 0 73 0 - 7.1-8.9 Violated in 0 structures by 0.00 A. Peak 1804 from cnoeabs.peaks (7.01, 1.62, 28.83 ppm; 4.58 A): 3 out of 6 assignments used, quality = 1.00: * H LYS 58 + HD2 LYS 58 OK 100 100 100 100 2.1-4.4 6751=100, 6748/1807=94...(24) H ALA 57 + HD2 LYS 58 OK 58 73 80 99 3.4-6.4 4.5/6751=57, ~9543=41...(21) H ILE 61 + HD2 LYS 58 OK 44 61 75 95 4.9-6.5 5.0/9396=50...(10) QD PHE 10 - HD2 LYS 58 poor 15 73 20 - 5.5-8.5 QD PHE 10 - HG13 ILE 67 far 0 55 0 - 8.2-8.8 H ALA 57 - HB2 GLN 50 far 0 68 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 1805 from cnoeabs.peaks (4.11, 1.62, 28.83 ppm; 4.06 A): 1 out of 7 assignments used, quality = 1.00: * HA LYS 58 + HD2 LYS 58 OK 100 100 100 100 2.8-4.7 1755=100, 3.0/1807=86...(30) HA ASP 53 - HD2 LYS 58 far 0 100 0 - 7.0-10.1 HA ASP 53 - HB2 GLN 50 far 0 97 0 - 7.4-7.9 HB THR 8 - HD2 LYS 58 far 0 85 0 - 8.4-11.7 HA VAL 6 - HD3 LYS 31 far 0 96 0 - 9.6-16.8 HA VAL 6 - HD2 LYS 31 far 0 96 0 - 9.7-16.7 HA ASP 53 - HG13 ILE 67 far 0 84 0 - 9.8-12.3 Violated in 9 structures by 0.13 A. Peak 1806 from cnoeabs.peaks (0.35, 1.62, 28.83 ppm; 3.71 A): 3 out of 6 assignments used, quality = 1.00: * HB2 LYS 58 + HD2 LYS 58 OK 100 100 100 100 2.3-3.9 3.6=100 QD2 LEU 55 + HD2 LYS 58 OK 76 92 85 97 3.4-5.9 8351/9396=47...(27) QG2 ILE 61 + HD2 LYS 58 OK 68 98 70 99 4.1-6.5 1921/9396=55, ~10768=32...(33) QG2 ILE 61 - HG13 ILE 67 far 0 79 0 - 5.4-6.8 QD2 LEU 55 - HB2 GLN 50 far 0 87 0 - 6.7-9.2 QD2 LEU 55 - HG13 ILE 67 far 0 72 0 - 7.2-9.0 Violated in 0 structures by 0.00 A. Peak 1807 from cnoeabs.peaks (1.55, 1.62, 28.83 ppm; 2.51 A): 1 out of 14 assignments used, quality = 0.93: * HB3 LYS 58 + HD2 LYS 58 OK 93 100 100 93 2.0-2.9 3.6=33, 6748/6751=24...(26) HG LEU 36 - HD2 LYS 58 far 5 98 5 - 4.0-6.0 HB2 ARG 66 - HG13 ILE 67 far 0 49 0 - 4.7-6.0 QB ALA 62 - HG13 ILE 67 far 0 69 0 - 5.7-6.5 HB2 ARG 66 - HD2 LYS 58 far 0 65 0 - 6.3-9.5 QB ALA 73 - HB2 GLN 50 far 0 75 0 - 7.9-9.6 HG LEU 109 - HD3 LYS 31 far 0 90 0 - 8.2-34.2 QB ALA 62 - HD2 LYS 58 far 0 88 0 - 8.3-10.1 HG2 ARG 44 - HB2 GLN 50 far 0 87 0 - 8.6-13.2 QB ALA 73 - HG13 ILE 67 far 0 61 0 - 9.1-10.0 HG LEU 36 - HB2 GLN 50 far 0 93 0 - 9.1-11.3 HG3 ARG 44 - HB2 GLN 50 far 0 89 0 - 9.5-12.9 HB3 LEU 109 - HD3 LYS 31 far 0 98 0 - 9.6-33.0 HG LEU 109 - HD2 LYS 31 far 0 90 0 - 9.8-34.8 Violated in 12 structures by 0.14 A. Peak 1808 from cnoeabs.peaks (1.28, 1.62, 28.83 ppm; 2.81 A): 3 out of 8 assignments used, quality = 1.00: * HG2 LYS 58 + HD2 LYS 58 OK 100 100 100 100 2.3-3.0 3.0=87, 1.8/1809=52...(24) HG2 ARG 66 + HG13 ILE 67 OK 67 81 95 87 2.3-4.3 11166/2.1=47, ~8428=26...(18) HG12 ILE 67 + HG13 ILE 67 OK 53 53 100 100 1.8-1.8 1.8=100 HB ILE 61 - HD2 LYS 58 far 15 99 15 - 3.5-6.3 HD2 LYS 52 - HB2 GLN 50 far 0 58 0 - 7.6-9.0 HB ILE 61 - HG13 ILE 67 far 0 82 0 - 7.6-10.0 HG2 ARG 66 - HD2 LYS 58 far 0 99 0 - 7.9-11.8 HD2 LYS 52 - HG13 ILE 67 far 0 47 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 1809 from cnoeabs.peaks (1.47, 1.62, 28.83 ppm; 2.62 A): 2 out of 12 assignments used, quality = 0.99: * HG3 LYS 58 + HD2 LYS 58 OK 98 100 100 98 2.5-3.0 3.0=70, 1.8/1808=26...(23) QB ALA 57 + HD2 LYS 58 OK 36 85 55 77 2.9-5.4 9543/3.0=27, 3.7/6751=22...(14) QB ALA 45 - HB2 GLN 50 far 0 97 0 - 4.4-6.3 HG LEU 70 - HG13 ILE 67 far 0 44 0 - 4.9-7.0 QB ALA 47 - HB2 GLN 50 far 0 55 0 - 5.2-5.7 HB3 LEU 51 - HB2 GLN 50 far 0 89 0 - 5.3-6.7 HB2 LEU 36 - HD2 LYS 58 far 0 99 0 - 6.2-8.5 QB ALA 57 - HB2 GLN 50 far 0 80 0 - 7.8-8.6 HB3 LEU 51 - HD2 LYS 58 far 0 94 0 - 9.0-13.1 HG LEU 70 - HB2 GLN 50 far 0 55 0 - 9.2-11.7 HB2 LEU 36 - HB2 GLN 50 far 0 96 0 - 9.2-13.7 HB3 LEU 51 - HG13 ILE 67 far 0 75 0 - 9.2-12.8 Violated in 14 structures by 0.12 A. Peak 1810 from cnoeabs.peaks (1.62, 1.62, 28.83 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HD2 LYS 58 + HD2 LYS 58 OK 100 100 - 100 HD3 LYS 31 + HD3 LYS 31 OK 98 98 - 100 HD2 LYS 31 + HD2 LYS 31 OK 98 98 - 100 HB2 GLN 50 + HB2 GLN 50 OK 97 97 - 100 HG13 ILE 67 + HG13 ILE 67 OK 69 69 - 100 Peak 1811 from cnoeabs.peaks (1.36, 1.62, 28.83 ppm; 2.51 A): 4 out of 9 assignments used, quality = 1.00: * HD3 LYS 58 + HD2 LYS 58 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 31 + HD2 LYS 31 OK 95 96 100 99 2.2-2.9 3.0=61, 874/1.8=29...(38) HG3 LYS 31 + HD3 LYS 31 OK 95 96 100 98 2.2-2.9 3.0=61, 874/1.8=29...(38) QB ALA 64 + HG13 ILE 67 OK 26 78 35 96 3.6-5.3 8407/2.1=28, 9757/3.0=20...(25) HB3 LYS 52 - HG13 ILE 67 far 0 52 0 - 6.8-10.6 HB3 LYS 52 - HB2 GLN 50 far 0 64 0 - 7.1-8.8 QB ALA 3 - HD2 LYS 31 far 0 82 0 - 8.3-21.5 QB ALA 3 - HD3 LYS 31 far 0 82 0 - 8.5-21.7 HB3 LYS 52 - HD2 LYS 58 far 0 70 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 1812 from cnoeabs.peaks (2.86, 1.62, 28.83 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HE2 LYS 58 + HD2 LYS 58 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 58 - HB2 GLN 50 far 0 97 0 - 9.4-13.1 Violated in 0 structures by 0.00 A. Peak 1813 from cnoeabs.peaks (3.00, 1.62, 28.83 ppm; 3.26 A): 1 out of 8 assignments used, quality = 1.00: * HE3 LYS 58 + HD2 LYS 58 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ASN 68 - HG13 ILE 67 far 0 84 0 - 5.8-7.9 HB2 TRP 60 - HD2 LYS 58 far 0 61 0 - 6.1-8.5 HB2 ASN 68 - HG13 ILE 67 far 0 84 0 - 6.5-7.1 HB3 HIS 7 - HD2 LYS 31 far 0 55 0 - 7.1-14.9 HB3 HIS 7 - HD3 LYS 31 far 0 55 0 - 8.4-15.3 HB3 PHE 41 - HB2 GLN 50 far 0 81 0 - 8.5-10.8 HE3 LYS 58 - HB2 GLN 50 far 0 97 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 1815 from cnoeabs.peaks (7.01, 1.36, 28.83 ppm; 4.26 A): 3 out of 4 assignments used, quality = 1.00: * H LYS 58 + HD3 LYS 58 OK 100 100 100 100 2.6-4.5 6752=100, 6751/1.8=90...(23) H ALA 57 + HD3 LYS 58 OK 58 73 80 98 3.8-6.8 4.5/6752=48, ~9543=35...(22) H ILE 61 + HD3 LYS 58 OK 38 61 65 95 5.0-6.8 5.0/9551=43...(12) QD PHE 10 - HD3 LYS 58 far 11 73 15 - 5.5-8.0 Violated in 0 structures by 0.00 A. Peak 1816 from cnoeabs.peaks (4.11, 1.36, 28.83 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 58 + HD3 LYS 58 OK 100 100 100 100 3.7-4.6 1756=100, 1755/1.8=85...(33) HA ASP 53 - HD3 LYS 58 far 0 100 0 - 7.5-10.4 HB THR 8 - HD3 LYS 58 far 0 85 0 - 8.8-12.1 Violated in 13 structures by 0.12 A. Peak 1817 from cnoeabs.peaks (0.35, 1.36, 28.83 ppm; 3.62 A): 3 out of 3 assignments used, quality = 1.00: * HB2 LYS 58 + HD3 LYS 58 OK 99 100 100 99 2.5-4.1 3.6=99 QD2 LEU 55 + HD3 LYS 58 OK 85 92 95 97 3.3-5.6 8351/9551=44...(22) QG2 ILE 61 + HD3 LYS 58 OK 63 98 65 99 3.9-6.2 1921/9551=54, ~9396=29...(29) Violated in 3 structures by 0.01 A. Peak 1818 from cnoeabs.peaks (1.55, 1.36, 28.83 ppm; 3.49 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 58 + HD3 LYS 58 OK 100 100 100 100 2.1-3.7 1807/1.8=94, 3.6=89...(38) HG LEU 36 + HD3 LYS 58 OK 78 98 80 100 4.0-5.4 2.1/10873=76...(21) HB2 ARG 66 - HD3 LYS 58 far 0 65 0 - 6.6-9.6 QB ALA 62 - HD3 LYS 58 far 0 88 0 - 8.1-10.0 Violated in 2 structures by 0.01 A. Peak 1819 from cnoeabs.peaks (1.28, 1.36, 28.83 ppm; 3.21 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 58 + HD3 LYS 58 OK 100 100 100 100 2.2-3.0 3.0=100 HB ILE 61 + HD3 LYS 58 OK 28 99 30 94 3.4-7.2 3.2/9551=39, ~9396=22...(25) HG2 ARG 66 - HD3 LYS 58 far 0 99 0 - 7.9-11.5 Violated in 0 structures by 0.00 A. Peak 1820 from cnoeabs.peaks (1.47, 1.36, 28.83 ppm; 3.07 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 58 + HD3 LYS 58 OK 100 100 100 100 2.4-3.0 3.0=100 QB ALA 57 + HD3 LYS 58 OK 51 85 65 91 2.8-5.7 9543/3.0=39, 3.7/6752=30...(19) HB2 LEU 36 - HD3 LYS 58 far 0 99 0 - 6.0-7.8 HB3 LEU 51 - HD3 LYS 58 far 0 94 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 1821 from cnoeabs.peaks (1.62, 1.36, 28.83 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 58 + HD3 LYS 58 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 55 - HD3 LYS 58 far 5 95 5 - 3.5-8.0 HB2 ARG 66 - HD3 LYS 58 far 0 73 0 - 6.6-9.6 Violated in 0 structures by 0.00 A. Peak 1822 from cnoeabs.peaks (1.36, 1.36, 28.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 58 + HD3 LYS 58 OK 100 100 - 100 Peak 1823 from cnoeabs.peaks (2.86, 1.36, 28.83 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 58 + HD3 LYS 58 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1824 from cnoeabs.peaks (3.00, 1.36, 28.83 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 58 + HD3 LYS 58 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 TRP 60 - HD3 LYS 58 far 0 61 0 - 6.3-8.6 Violated in 0 structures by 0.00 A. Peak 1826 from cnoeabs.peaks (7.01, 2.86, 42.32 ppm; 5.37 A): 3 out of 6 assignments used, quality = 1.00: * H LYS 58 + HE2 LYS 58 OK 100 100 100 100 3.9-5.2 6753=100, 6751/3.0=94...(17) H ALA 57 + HE2 LYS 58 OK 54 73 75 99 4.8-7.0 4.5/6753=58...(17) QD PHE 10 + HE2 LYS 58 OK 54 73 75 98 5.3-8.0 8241/8243=82...(10) H ILE 61 - HE2 LYS 58 poor 15 61 25 - 5.8-7.9 QE PHE 99 - HE2 LYS 88 far 0 31 0 - 8.4-11.5 QE PHE 99 - HE3 LYS 88 far 0 28 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 1828 from cnoeabs.peaks (0.35, 2.86, 42.32 ppm; 3.84 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 58 + HE2 LYS 58 OK 100 100 100 100 4.1-5.2 3.0/1830=65, 3.0/1831=55...(23) QD2 LEU 55 + HE2 LYS 58 OK 89 92 100 97 2.6-5.0 8258/9557=48, 9499=43...(21) QG2 ILE 61 - HE2 LYS 58 poor 20 98 20 - 4.4-6.8 Violated in 12 structures by 0.15 A. Peak 1829 from cnoeabs.peaks (1.55, 2.86, 42.32 ppm; 3.22 A): 6 out of 11 assignments used, quality = 1.00: * HB3 LYS 58 + HE2 LYS 58 OK 99 100 100 99 3.5-4.6 1807/3.0=63, 3.0/1830=47...(24) HG LEU 36 + HE2 LYS 58 OK 97 98 100 100 2.4-4.6 2.1/8243=52, 2.1/9558=46...(17) HD3 LYS 88 + HE2 LYS 88 OK 38 38 100 100 2.3-3.0 3.0=100 HD2 LYS 88 + HE2 LYS 88 OK 38 38 100 100 2.3-3.0 3.0=100 HD2 LYS 88 + HE3 LYS 88 OK 35 35 100 100 2.3-3.0 3.0=100 HD3 LYS 88 + HE3 LYS 88 OK 35 35 100 100 2.4-3.0 3.0=100 HB3 LEU 83 - HE2 LYS 88 far 3 61 5 - 4.4-8.3 HB3 LEU 83 - HE3 LYS 88 far 3 57 5 - 4.5-8.0 HB2 ARG 66 - HE2 LYS 58 far 0 65 0 - 7.2-9.5 QB ALA 62 - HE2 LYS 58 far 0 88 0 - 8.6-11.0 HB3 LYS 84 - HE2 LYS 88 far 0 34 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 1830 from cnoeabs.peaks (1.28, 2.86, 42.32 ppm; 3.46 A): 1 out of 7 assignments used, quality = 1.00: * HG2 LYS 58 + HE2 LYS 58 OK 100 100 100 100 2.3-3.7 1790=70, 1841/1.8=67...(21) HB ILE 61 - HE2 LYS 58 far 5 99 5 - 4.7-7.7 QB ALA 93 - HE3 LYS 88 far 0 36 0 - 6.2-14.1 HB3 LYS 98 - HE3 LYS 88 far 0 39 0 - 7.0-11.0 QB ALA 93 - HE2 LYS 88 far 0 39 0 - 7.2-15.5 HB3 LYS 98 - HE2 LYS 88 far 0 41 0 - 8.3-12.2 HG2 ARG 66 - HE2 LYS 58 far 0 99 0 - 9.0-11.3 Violated in 10 structures by 0.07 A. Peak 1831 from cnoeabs.peaks (1.47, 2.86, 42.32 ppm; 3.34 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 58 + HE2 LYS 58 OK 100 100 100 100 2.0-3.8 1.8/1830=68, 3.9=62...(23) QB ALA 57 + HE2 LYS 58 OK 22 85 30 88 3.3-5.6 9543/1830=39...(15) HB2 LEU 36 - HE2 LYS 58 far 5 99 5 - 4.7-7.0 HB3 LEU 51 - HE2 LYS 58 far 0 94 0 - 8.6-12.7 HG LEU 70 - HE2 LYS 58 far 0 59 0 - 9.9-12.1 Violated in 3 structures by 0.04 A. Peak 1832 from cnoeabs.peaks (1.62, 2.86, 42.32 ppm; 3.38 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 58 + HE2 LYS 58 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 55 - HE2 LYS 58 far 14 95 15 - 4.3-8.1 HB2 ARG 66 - HE2 LYS 58 far 0 73 0 - 7.2-9.5 HB2 GLN 50 - HE2 LYS 58 far 0 100 0 - 9.4-13.1 Violated in 0 structures by 0.00 A. Peak 1833 from cnoeabs.peaks (1.36, 2.86, 42.32 ppm; 3.22 A): 3 out of 6 assignments used, quality = 1.00: * HD3 LYS 58 + HE2 LYS 58 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 88 + HE2 LYS 88 OK 40 40 100 99 2.4-4.5 4.8=30, 3437/3.8=26...(40) HB2 LYS 88 + HE3 LYS 88 OK 37 37 100 99 2.0-4.1 4.8=30, 3437/3.8=26...(40) HG LEU 83 - HE2 LYS 88 far 0 59 0 - 4.9-7.9 HG LEU 83 - HE3 LYS 88 far 0 55 0 - 5.3-7.6 HB3 LYS 52 - HE2 LYS 58 far 0 70 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 1834 from cnoeabs.peaks (2.86, 2.86, 42.32 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE2 LYS 58 + HE2 LYS 58 OK 100 100 - 100 HE2 LYS 88 + HE2 LYS 88 OK 55 55 - 100 HE3 LYS 88 + HE3 LYS 88 OK 48 48 - 100 Peak 1835 from cnoeabs.peaks (3.00, 2.86, 42.32 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 58 + HE2 LYS 58 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 TRP 60 - HE2 LYS 58 far 0 61 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 1837 from cnoeabs.peaks (7.01, 3.00, 42.32 ppm; 5.03 A): 3 out of 4 assignments used, quality = 1.00: * H LYS 58 + HE3 LYS 58 OK 100 100 100 100 3.8-5.5 6751/3.0=89, 6752/3.0=87...(16) QD PHE 10 + HE3 LYS 58 OK 54 73 75 97 4.6-7.1 8241/8242=82...(10) H ALA 57 + HE3 LYS 58 OK 52 73 75 94 4.8-7.2 9539/1841=36...(15) H ILE 61 - HE3 LYS 58 far 0 61 0 - 6.8-8.1 Violated in 4 structures by 0.01 A. Peak 1839 from cnoeabs.peaks (0.35, 3.00, 42.32 ppm; 4.01 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 58 + HE3 LYS 58 OK 100 100 100 100 4.3-5.3 3.0/1841=66, 4.8=58...(25) QD2 LEU 55 + HE3 LYS 58 OK 90 92 100 98 2.4-5.0 8258/9186=50...(21) QG2 ILE 61 - HE3 LYS 58 far 15 98 15 - 4.5-6.5 Violated in 7 structures by 0.04 A. Peak 1840 from cnoeabs.peaks (1.55, 3.00, 42.32 ppm; 3.48 A): 4 out of 6 assignments used, quality = 1.00: * HB3 LYS 58 + HE3 LYS 58 OK 100 100 100 100 4.0-4.6 1807/3.0=71, 3.0/1841=51...(27) HG LEU 36 + HE3 LYS 58 OK 97 98 100 100 2.7-3.9 2.1/8242=68, 2.1/9554=56...(19) HG3 ARG 44 + HB3 PHE 41 OK 63 68 100 93 2.2-4.9 2.9/10902=36, 10903=35...(11) HG2 ARG 44 + HB3 PHE 41 OK 61 66 100 93 2.0-4.9 2.9/10902=36, 10903=35...(11) HB2 ARG 66 - HE3 LYS 58 far 0 65 0 - 7.4-9.6 QB ALA 62 - HE3 LYS 58 far 0 88 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 1841 from cnoeabs.peaks (1.28, 3.00, 42.32 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 58 + HE3 LYS 58 OK 100 100 100 100 2.2-4.0 3.9=79, 1830/1.8=78...(21) HB ILE 61 - HE3 LYS 58 far 0 99 0 - 5.5-7.8 HG2 ARG 66 - HE3 LYS 58 far 0 99 0 - 8.8-11.7 Violated in 14 structures by 0.11 A. Peak 1842 from cnoeabs.peaks (1.47, 3.00, 42.32 ppm; 3.44 A): 3 out of 7 assignments used, quality = 1.00: * HG3 LYS 58 + HE3 LYS 58 OK 100 100 100 100 2.6-3.7 3.9=67, 1.8/1841=66...(24) QB ALA 57 + HE3 LYS 58 OK 50 85 70 84 3.9-5.8 9543/1841=39...(14) QB ALA 45 + HB3 PHE 41 OK 41 78 95 55 2.8-5.3 8293/10899=21...(5) HB2 LEU 36 - HE3 LYS 58 far 5 99 5 - 4.7-6.6 QB ALA 47 - HB3 PHE 41 far 2 39 5 - 4.8-6.1 HG2 PRO 43 - HB3 PHE 41 far 0 72 0 - 7.1-8.9 HB3 LEU 51 - HE3 LYS 58 far 0 94 0 - 8.6-12.3 Violated in 0 structures by 0.00 A. Peak 1843 from cnoeabs.peaks (1.62, 3.00, 42.32 ppm; 3.29 A): 2 out of 7 assignments used, quality = 1.00: * HD2 LYS 58 + HE3 LYS 58 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ARG 44 + HB3 PHE 41 OK 71 78 100 91 2.0-4.0 1.8/10902=38, 10899=33...(11) HB2 LEU 55 - HE3 LYS 58 poor 19 95 20 - 4.2-7.7 HB2 ARG 66 - HE3 LYS 58 far 0 73 0 - 7.4-9.6 HB3 PRO 43 - HB3 PHE 41 far 0 66 0 - 7.5-9.3 HB2 GLN 50 - HB3 PHE 41 far 0 77 0 - 8.5-10.8 HB2 GLN 50 - HE3 LYS 58 far 0 100 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 1844 from cnoeabs.peaks (1.36, 3.00, 42.32 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 58 + HE3 LYS 58 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 17 - HB3 PHE 41 far 0 64 0 - 4.8-9.8 Violated in 0 structures by 0.00 A. Peak 1845 from cnoeabs.peaks (2.86, 3.00, 42.32 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 58 + HE3 LYS 58 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1846 from cnoeabs.peaks (3.00, 3.00, 42.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 58 + HE3 LYS 58 OK 100 100 - 100 HB3 PHE 41 + HB3 PHE 41 OK 61 61 - 100 Peak 1849 from cnoeabs.peaks (4.21, 4.21, 57.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 59 + HA HIS 59 OK 100 100 - 100 Peak 1850 from cnoeabs.peaks (3.18, 4.21, 57.89 ppm; 2.81 A): 2 out of 2 assignments used, quality = 1.00: * HB2 HIS 59 + HA HIS 59 OK 93 100 100 93 2.4-3.0 3.0=83, 1.8/1863=32...(7) HB3 HIS 59 + HA HIS 59 OK 93 100 100 93 2.4-3.0 3.0=83, 1.8/1856=32...(7) Violated in 0 structures by 0.00 A. Peak 1851 from cnoeabs.peaks (3.18, 4.21, 57.89 ppm; 2.81 A): 2 out of 2 assignments used, quality = 1.00: * HB3 HIS 59 + HA HIS 59 OK 93 100 100 93 2.4-3.0 3.0=83, 1.8/1856=32...(7) HB2 HIS 59 + HA HIS 59 OK 93 100 100 93 2.4-3.0 3.0=83, 1.8/1863=32...(7) Violated in 0 structures by 0.00 A. Peak 1852 from cnoeabs.peaks (7.12, 4.21, 57.89 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 59 + HA HIS 59 OK 100 100 100 100 2.2-4.2 5632=100, 3.9/1850=35 Violated in 0 structures by 0.00 A. Peak 1854 from cnoeabs.peaks (6.88, 4.21, 57.89 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * H TRP 60 + HA HIS 59 OK 100 100 100 100 3.2-3.3 3.6=100 Violated in 0 structures by 0.00 A. Peak 1856 from cnoeabs.peaks (4.21, 3.18, 29.86 ppm; 2.87 A): 2 out of 4 assignments used, quality = 1.00: * HA HIS 59 + HB2 HIS 59 OK 95 100 100 95 2.4-3.0 3.0=88, 1851/1.8=34...(7) HA HIS 59 + HB3 HIS 59 OK 95 100 100 95 2.4-3.0 3.0=88, 1850/1.8=34...(7) HA ALA 62 - HB3 HIS 59 far 0 88 0 - 8.5-9.6 HA ALA 62 - HB2 HIS 59 far 0 88 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 1857 from cnoeabs.peaks (3.18, 3.18, 29.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 HIS 59 + HB2 HIS 59 OK 100 100 - 100 HB3 HIS 59 + HB3 HIS 59 OK 100 100 - 100 Peak 1858 from cnoeabs.peaks (3.18, 3.18, 29.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 HIS 59 + HB3 HIS 59 OK 100 100 - 100 HB2 HIS 59 + HB2 HIS 59 OK 100 100 - 100 Reference assignment not found: HB3 HIS 59 - HB2 HIS 59 Peak 1859 from cnoeabs.peaks (7.12, 3.18, 29.86 ppm; 3.80 A): 2 out of 2 assignments used, quality = 1.00: * HD2 HIS 59 + HB2 HIS 59 OK 96 100 100 96 2.9-4.0 3.9=91, 5632/3.0=50 HD2 HIS 59 + HB3 HIS 59 OK 96 100 100 96 2.7-4.0 3.9=91, 5632/3.0=50 Violated in 0 structures by 0.00 A. Peak 1861 from cnoeabs.peaks (6.88, 3.18, 29.86 ppm; 4.31 A): 2 out of 2 assignments used, quality = 1.00: * H TRP 60 + HB2 HIS 59 OK 95 100 100 95 3.6-4.4 4.6=80, 3.6/1850=39...(5) H TRP 60 + HB3 HIS 59 OK 95 100 100 95 3.6-4.4 4.6=80, 3.6/1851=39...(5) Violated in 0 structures by 0.00 A. Peak 1863 from cnoeabs.peaks (4.21, 3.18, 29.86 ppm; 2.87 A): 2 out of 4 assignments used, quality = 1.00: * HA HIS 59 + HB3 HIS 59 OK 95 100 100 95 2.4-3.0 3.0=88, 1850/1.8=34...(7) HA HIS 59 + HB2 HIS 59 OK 95 100 100 95 2.4-3.0 3.0=88, 1851/1.8=34...(7) HA ALA 62 - HB3 HIS 59 far 0 88 0 - 8.5-9.6 HA ALA 62 - HB2 HIS 59 far 0 88 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 1864 from cnoeabs.peaks (3.18, 3.18, 29.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 HIS 59 + HB3 HIS 59 OK 100 100 - 100 HB2 HIS 59 + HB2 HIS 59 OK 100 100 - 100 Reference assignment not found: HB2 HIS 59 - HB3 HIS 59 Peak 1865 from cnoeabs.peaks (3.18, 3.18, 29.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 HIS 59 + HB3 HIS 59 OK 100 100 - 100 HB2 HIS 59 + HB2 HIS 59 OK 100 100 - 100 Peak 1866 from cnoeabs.peaks (7.12, 3.18, 29.86 ppm; 3.80 A): 2 out of 2 assignments used, quality = 1.00: * HD2 HIS 59 + HB3 HIS 59 OK 96 100 100 96 2.7-4.0 3.9=91, 5632/3.0=50 HD2 HIS 59 + HB2 HIS 59 OK 96 100 100 96 2.9-4.0 3.9=91, 5632/3.0=50 Violated in 0 structures by 0.00 A. Peak 1868 from cnoeabs.peaks (6.88, 3.18, 29.86 ppm; 4.31 A): 2 out of 2 assignments used, quality = 1.00: * H TRP 60 + HB3 HIS 59 OK 95 100 100 95 3.6-4.4 4.6=80, 3.6/1851=39...(5) H TRP 60 + HB2 HIS 59 OK 95 100 100 95 3.6-4.4 4.6=80, 3.6/1850=39...(5) Violated in 0 structures by 0.00 A. Peak 1869 from cnoeabs.peaks (6.88, 4.51, 55.39 ppm; 3.20 A): 1 out of 4 assignments used, quality = 1.00: * H TRP 60 + HA TRP 60 OK 100 100 100 100 2.9-2.9 3.0=100 HZ PHE 104 - HA GLN 89 far 0 63 0 - 7.7-13.9 HH2 TRP 80 - HA GLN 89 far 0 75 0 - 9.2-13.2 H ASP 65 - HA TRP 60 far 0 100 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 1870 from cnoeabs.peaks (4.51, 4.51, 55.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA TRP 60 + HA TRP 60 OK 100 100 - 100 HA GLN 89 + HA GLN 89 OK 74 74 - 100 Peak 1871 from cnoeabs.peaks (2.97, 4.51, 55.39 ppm; 2.48 A): 1 out of 4 assignments used, quality = 0.89: * HB2 TRP 60 + HA TRP 60 OK 89 100 100 89 2.4-2.5 3.0=55, 1.8/1872=46...(7) HB3 ASP 82 - HA GLN 89 far 0 55 0 - 8.1-13.1 HE3 LYS 58 - HA TRP 60 far 0 65 0 - 8.8-10.3 HB3 PHE 104 - HA GLN 89 far 0 48 0 - 9.5-15.8 Violated in 0 structures by 0.00 A. Peak 1872 from cnoeabs.peaks (3.58, 4.51, 55.39 ppm; 3.02 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TRP 60 + HA TRP 60 OK 100 100 100 100 2.4-2.5 3.0=100 HA GLU 56 - HA TRP 60 far 0 73 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 1873 from cnoeabs.peaks (7.19, 4.51, 55.39 ppm; 4.08 A): 1 out of 6 assignments used, quality = 1.00: * HD1 TRP 60 + HA TRP 60 OK 100 100 100 100 4.3-4.5 6783/3.0=74, 4.5=73...(11) HZ3 TRP 60 - HA TRP 60 far 0 84 0 - 6.5-6.8 HZ3 TRP 80 - HA GLN 89 far 0 62 0 - 6.9-13.8 QD PHE 104 - HA GLN 89 far 0 62 0 - 7.3-13.6 HE21 GLN 27 - HA TRP 60 far 0 92 0 - 8.6-9.8 HD21 ASN 85 - HA GLN 89 far 0 68 0 - 10.0-14.2 Violated in 20 structures by 0.34 A. Peak 1874 from cnoeabs.peaks (7.30, 4.51, 55.39 ppm; 3.85 A): 1 out of 8 assignments used, quality = 0.99: * HE3 TRP 60 + HA TRP 60 OK 99 100 100 99 4.1-4.5 6784/3.0=65...(10) HE3 TRP 80 - HA GLN 89 far 0 76 0 - 5.5-12.9 QE PHE 79 - HA GLN 89 far 0 75 0 - 5.9-11.0 QE PHE 104 - HA GLN 89 far 0 72 0 - 6.2-12.5 HZ PHE 10 - HA TRP 60 far 0 92 0 - 6.2-7.6 HE22 GLN 86 - HA GLN 89 far 0 54 0 - 6.5-9.9 H ASN 20 - HA GLN 89 far 0 72 0 - 8.4-15.0 QD PHE 99 - HA GLN 89 far 0 76 0 - 8.7-13.5 Violated in 20 structures by 0.42 A. Peak 1878 from cnoeabs.peaks (6.97, 4.51, 55.39 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 61 + HA TRP 60 OK 100 100 100 100 3.1-3.4 3.6=100 HE22 GLN 19 - HA GLN 89 far 0 42 0 - 7.7-16.2 H LYS 58 - HA TRP 60 far 0 61 0 - 7.8-8.0 H ALA 57 - HA TRP 60 far 0 100 0 - 10.0-10.2 Violated in 0 structures by 0.00 A. Peak 1879 from cnoeabs.peaks (6.88, 2.97, 27.89 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * H TRP 60 + HB2 TRP 60 OK 100 100 100 100 2.9-3.1 4.0=100 Violated in 0 structures by 0.00 A. Peak 1880 from cnoeabs.peaks (4.51, 2.97, 27.89 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * HA TRP 60 + HB2 TRP 60 OK 100 100 100 100 2.4-2.5 3.0=100 HA SER 4 - HB2 TRP 60 far 0 93 0 - 8.6-17.3 Violated in 0 structures by 0.00 A. Peak 1881 from cnoeabs.peaks (2.97, 2.97, 27.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 60 + HB2 TRP 60 OK 100 100 - 100 Peak 1882 from cnoeabs.peaks (3.58, 2.97, 27.89 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TRP 60 + HB2 TRP 60 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 56 - HB2 TRP 60 far 0 73 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 1883 from cnoeabs.peaks (7.19, 2.97, 27.89 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: * HD1 TRP 60 + HB2 TRP 60 OK 100 100 100 100 2.6-2.7 3.9=96, 1873/1871=59...(8) HZ3 TRP 60 - HB2 TRP 60 far 0 84 0 - 6.3-6.4 HE21 GLN 27 - HB2 TRP 60 far 0 92 0 - 7.4-8.8 Violated in 0 structures by 0.00 A. Peak 1884 from cnoeabs.peaks (7.30, 2.97, 27.89 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * HE3 TRP 60 + HB2 TRP 60 OK 100 100 100 100 4.1-4.2 4.2=85, 1874/1871=68...(10) HZ PHE 10 - HB2 TRP 60 far 0 92 0 - 6.6-8.0 Violated in 20 structures by 0.18 A. Peak 1888 from cnoeabs.peaks (6.97, 2.97, 27.89 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 61 + HB2 TRP 60 OK 100 100 100 100 4.2-4.5 4.3=100 H LYS 58 - HB2 TRP 60 far 0 61 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 1889 from cnoeabs.peaks (6.88, 3.58, 27.89 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: * H TRP 60 + HB3 TRP 60 OK 100 100 100 100 3.7-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 1890 from cnoeabs.peaks (4.51, 3.58, 27.89 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: * HA TRP 60 + HB3 TRP 60 OK 100 100 100 100 2.4-2.5 3.0=100 HA SER 4 - HB3 TRP 60 far 0 93 0 - 7.7-16.1 Violated in 0 structures by 0.00 A. Peak 1891 from cnoeabs.peaks (2.97, 3.58, 27.89 ppm; 3.04 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 60 + HB3 TRP 60 OK 100 100 100 100 1.8-1.8 1.8=100 HE3 LYS 58 - HB3 TRP 60 far 0 65 0 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 1892 from cnoeabs.peaks (3.58, 3.58, 27.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 60 + HB3 TRP 60 OK 100 100 - 100 Peak 1893 from cnoeabs.peaks (7.19, 3.58, 27.89 ppm; 3.87 A): 2 out of 3 assignments used, quality = 1.00: * HD1 TRP 60 + HB3 TRP 60 OK 99 100 100 99 3.8-3.8 3.9=99 HZ3 TRP 60 + HB3 TRP 60 OK 76 84 100 91 4.9-5.0 2.5/1894=56, ~1884=42...(7) HE21 GLN 27 - HB3 TRP 60 far 0 92 0 - 6.3-7.8 Violated in 0 structures by 0.00 A. Peak 1894 from cnoeabs.peaks (7.30, 3.58, 27.89 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * HE3 TRP 60 + HB3 TRP 60 OK 100 100 100 100 2.5-2.7 4.2=89, 1884/1.8=77...(8) HZ PHE 10 - HB3 TRP 60 poor 11 92 25 46 5.2-6.8 ~11139=27, 6795/4.3=17...(4) Violated in 0 structures by 0.00 A. Peak 1898 from cnoeabs.peaks (6.97, 3.58, 27.89 ppm; 4.87 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 61 + HB3 TRP 60 OK 100 100 100 100 4.1-4.4 4.3=100 H LYS 58 - HB3 TRP 60 far 0 61 0 - 8.2-8.5 Violated in 0 structures by 0.00 A. Peak 1899 from cnoeabs.peaks (6.97, 3.90, 61.22 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 61 + HA ILE 61 OK 100 100 100 100 2.8-2.9 2.9=100 H LYS 58 - HA ILE 61 far 0 61 0 - 6.4-7.1 H ALA 57 - HA ILE 61 far 0 100 0 - 8.0-8.9 HD2 HIS 7 - HA ILE 61 far 0 96 0 - 9.0-13.9 Violated in 0 structures by 0.00 A. Peak 1900 from cnoeabs.peaks (3.90, 3.90, 61.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 61 + HA ILE 61 OK 100 100 - 100 Peak 1901 from cnoeabs.peaks (1.27, 3.90, 61.22 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 61 + HA ILE 61 OK 100 100 100 100 2.9-3.0 3.0=100 HG2 ARG 66 - HA ILE 61 far 0 94 0 - 6.3-7.3 HG2 LYS 58 - HA ILE 61 far 0 99 0 - 6.3-7.6 Violated in 0 structures by 0.00 A. Peak 1902 from cnoeabs.peaks (0.34, 3.90, 61.22 ppm; 3.10 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 61 + HA ILE 61 OK 100 100 100 100 2.1-2.9 1916=96, 6810/6808=54...(27) HB2 LYS 58 - HA ILE 61 far 15 98 15 - 3.9-6.2 QD2 LEU 55 - HA ILE 61 far 0 100 0 - 5.0-7.1 Violated in 0 structures by 0.00 A. Peak 1903 from cnoeabs.peaks (0.04, 3.90, 61.22 ppm; 3.36 A): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 61 + HA ILE 61 OK 100 100 100 100 2.5-3.6 3.8=70, 2.1/1905=64...(25) HG13 ILE 61 + HA ILE 61 OK 100 100 100 100 2.0-3.9 3.8=70, 2.1/1905=64...(25) Violated in 0 structures by 0.00 A. Peak 1904 from cnoeabs.peaks (0.03, 3.90, 61.22 ppm; 3.36 A): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 61 + HA ILE 61 OK 100 100 100 100 2.0-3.9 3.8=70, 2.1/1905=64...(24) HG12 ILE 61 + HA ILE 61 OK 100 100 100 100 2.5-3.6 3.8=70, 2.1/1905=64...(24) Violated in 0 structures by 0.00 A. Peak 1905 from cnoeabs.peaks (0.10, 3.90, 61.22 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 61 + HA ILE 61 OK 100 100 100 100 1.9-3.8 1940=81, 1921/1902=62...(21) Violated in 8 structures by 0.10 A. Peak 1906 from cnoeabs.peaks (9.34, 3.90, 61.22 ppm; 2.90 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 62 + HA ILE 61 OK 100 100 100 100 2.2-2.7 6808=100, 6815/8389=43...(19) Violated in 0 structures by 0.00 A. Peak 1907 from cnoeabs.peaks (6.97, 1.27, 37.07 ppm; 3.42 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 61 + HB ILE 61 OK 100 100 100 100 2.1-2.8 6800=100, 6804/1913=56...(15) H LYS 58 + HB ILE 61 OK 37 61 70 87 3.9-5.2 9545/3.2=26, 6749=20...(14) H ALA 57 - HB ILE 61 far 0 100 0 - 5.3-6.3 Violated in 0 structures by 0.00 A. Peak 1908 from cnoeabs.peaks (3.90, 1.27, 37.07 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 61 + HB ILE 61 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1909 from cnoeabs.peaks (1.27, 1.27, 37.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 61 + HB ILE 61 OK 100 100 - 100 Peak 1910 from cnoeabs.peaks (0.34, 1.27, 37.07 ppm; 3.06 A): 2 out of 3 assignments used, quality = 1.00: * QG2 ILE 61 + HB ILE 61 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LYS 58 + HB ILE 61 OK 46 98 50 94 1.9-5.9 9547/3.2=28...(31) QD2 LEU 55 - HB ILE 61 far 10 100 10 - 4.2-5.8 Violated in 0 structures by 0.00 A. Peak 1911 from cnoeabs.peaks (0.04, 1.27, 37.07 ppm; 3.36 A): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 61 + HB ILE 61 OK 100 100 100 100 2.3-3.0 3.0=100 HG13 ILE 61 + HB ILE 61 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1912 from cnoeabs.peaks (0.03, 1.27, 37.07 ppm; 3.36 A): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 61 + HB ILE 61 OK 100 100 100 100 2.3-3.0 3.0=100 HG12 ILE 61 + HB ILE 61 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1913 from cnoeabs.peaks (0.10, 1.27, 37.07 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 61 + HB ILE 61 OK 100 100 100 100 2.2-3.2 3.2=94, 1921/2.1=73...(25) Violated in 10 structures by 0.02 A. Peak 1914 from cnoeabs.peaks (9.34, 1.27, 37.07 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 62 + HB ILE 61 OK 100 100 100 100 2.6-4.2 4.4=100 Violated in 0 structures by 0.00 A. Peak 1915 from cnoeabs.peaks (6.97, 0.34, 15.66 ppm; 3.69 A): 2 out of 5 assignments used, quality = 1.00: * H ILE 61 + QG2 ILE 61 OK 100 100 100 100 3.3-3.8 6800/2.1=85, 4.0=80...(20) H LYS 58 + QG2 ILE 61 OK 47 61 85 90 4.2-5.2 9545/1921=33...(18) H ALA 57 - QG2 ILE 61 far 15 100 15 - 5.0-6.0 HD2 HIS 7 - QG2 ILE 61 far 0 96 0 - 8.4-13.2 HE21 GLN 72 - QG2 ILE 61 far 0 96 0 - 9.6-10.9 Violated in 9 structures by 0.01 A. Peak 1916 from cnoeabs.peaks (3.90, 0.34, 15.66 ppm; 3.15 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 61 + QG2 ILE 61 OK 100 100 100 100 2.1-2.9 1902=100, 6808/6810=55...(27) HA VAL 69 - QG2 ILE 61 far 0 65 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 1917 from cnoeabs.peaks (1.27, 0.34, 15.66 ppm; 2.93 A): 2 out of 6 assignments used, quality = 1.00: * HB ILE 61 + QG2 ILE 61 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 66 + QG2 ILE 61 OK 89 94 100 94 3.0-4.0 1.8/9713=44, 9711=37...(21) HG2 LYS 58 - QG2 ILE 61 far 0 99 0 - 5.0-6.3 HG12 ILE 67 - QG2 ILE 61 far 0 85 0 - 6.8-8.1 HG12 ILE 28 - QG2 ILE 61 far 0 100 0 - 7.8-9.7 HD2 LYS 52 - QG2 ILE 61 far 0 79 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 1918 from cnoeabs.peaks (0.34, 0.34, 15.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 61 + QG2 ILE 61 OK 100 100 - 100 Peak 1919 from cnoeabs.peaks (0.04, 0.34, 15.66 ppm; 3.00 A): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 61 + QG2 ILE 61 OK 100 100 100 100 2.1-3.2 3.2=84, 2.1/1921=68...(25) HG13 ILE 61 + QG2 ILE 61 OK 100 100 100 100 2.2-3.2 3.2=84, 2.1/1921=68...(25) Violated in 0 structures by 0.00 A. Peak 1920 from cnoeabs.peaks (0.03, 0.34, 15.66 ppm; 3.00 A): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 61 + QG2 ILE 61 OK 100 100 100 100 2.2-3.2 3.2=84, 2.1/1921=68...(25) HG12 ILE 61 + QG2 ILE 61 OK 99 100 100 100 2.1-3.2 3.2=84, 2.1/1921=68...(25) Violated in 0 structures by 0.00 A. Peak 1921 from cnoeabs.peaks (0.10, 0.34, 15.66 ppm; 2.76 A): 1 out of 1 assignment used, quality = 0.99: * QD1 ILE 61 + QG2 ILE 61 OK 99 100 100 99 1.8-3.1 3.3=61, 1913/2.1=48...(38) Violated in 1 structures by 0.02 A. Peak 1922 from cnoeabs.peaks (9.34, 0.34, 15.66 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 62 + QG2 ILE 61 OK 100 100 100 100 1.7-2.2 6810=100, 6808/1902=59...(23) Violated in 0 structures by 0.00 A. Peak 1923 from cnoeabs.peaks (6.97, 0.04, 25.69 ppm; 4.76 A): 6 out of 6 assignments used, quality = 1.00: * H ILE 61 + HG12 ILE 61 OK 100 100 100 100 1.9-4.6 4.6=100 H ILE 61 + HG13 ILE 61 OK 100 100 100 100 2.4-4.2 4.6=100 H LYS 58 + HG12 ILE 61 OK 55 61 90 99 3.4-6.4 9545/2.1=56, ~9546=45...(16) H LYS 58 + HG13 ILE 61 OK 54 61 90 99 3.1-6.4 9545/2.1=56, ~9546=45...(16) H ALA 57 + HG13 ILE 61 OK 44 100 55 81 4.7-8.2 4.5/10761=30...(13) H ALA 57 + HG12 ILE 61 OK 43 100 55 79 4.9-8.2 4.5/10761=24...(13) Violated in 0 structures by 0.00 A. Peak 1924 from cnoeabs.peaks (3.90, 0.04, 25.69 ppm; 4.30 A): 2 out of 2 assignments used, quality = 1.00: * HA ILE 61 + HG12 ILE 61 OK 100 100 100 100 2.5-3.6 3.8=100 HA ILE 61 + HG13 ILE 61 OK 100 100 100 100 2.0-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 1925 from cnoeabs.peaks (1.27, 0.04, 25.69 ppm; 4.61 A): 4 out of 9 assignments used, quality = 1.00: * HB ILE 61 + HG12 ILE 61 OK 100 100 100 100 2.3-3.0 3.0=100 HB ILE 61 + HG13 ILE 61 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 58 + HG13 ILE 61 OK 89 99 90 100 3.2-6.4 9549/2.1=81, ~9550=57...(41) HG2 LYS 58 + HG12 ILE 61 OK 84 99 85 100 3.2-6.8 9549/2.1=81, ~9550=57...(41) HG2 ARG 66 - HG12 ILE 61 poor 19 94 20 - 5.5-8.0 HG2 ARG 66 - HG13 ILE 61 far 0 94 0 - 6.3-7.9 HG12 ILE 28 - HG12 ILE 61 far 0 100 0 - 8.9-13.5 HG12 ILE 28 - HG13 ILE 61 far 0 100 0 - 9.5-13.2 HG12 ILE 67 - HG12 ILE 61 far 0 85 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 1926 from cnoeabs.peaks (0.34, 0.04, 25.69 ppm; 4.00 A): 6 out of 6 assignments used, quality = 1.00: * QG2 ILE 61 + HG12 ILE 61 OK 100 100 100 100 2.1-3.2 3.2=100 QG2 ILE 61 + HG13 ILE 61 OK 100 100 100 100 2.2-3.2 3.2=100 HB2 LYS 58 + HG12 ILE 61 OK 97 98 100 100 2.1-5.3 9547/2.1=62, ~9549=33...(35) HB2 LYS 58 + HG13 ILE 61 OK 97 97 100 100 2.2-4.4 9547/2.1=62, ~9549=33...(35) QD2 LEU 55 + HG13 ILE 61 OK 94 99 95 99 3.3-5.7 8351/2.1=86, ~9511=39...(31) QD2 LEU 55 + HG12 ILE 61 OK 69 100 70 99 2.7-5.9 8351/2.1=86, ~9511=39...(31) Violated in 0 structures by 0.00 A. Peak 1927 from cnoeabs.peaks (0.04, 0.04, 25.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 61 + HG12 ILE 61 OK 100 100 - 100 HG13 ILE 61 + HG13 ILE 61 OK 100 100 - 100 Peak 1928 from cnoeabs.peaks (0.03, 0.04, 25.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG13 ILE 61 + HG13 ILE 61 OK 100 100 - 100 HG12 ILE 61 + HG12 ILE 61 OK 100 100 - 100 Reference assignment not found: HG13 ILE 61 - HG12 ILE 61 Peak 1929 from cnoeabs.peaks (0.10, 0.04, 25.69 ppm; 3.36 A): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 61 + HG12 ILE 61 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 61 + HG13 ILE 61 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1931 from cnoeabs.peaks (6.97, 0.03, 25.69 ppm; 4.76 A): 6 out of 6 assignments used, quality = 1.00: * H ILE 61 + HG13 ILE 61 OK 100 100 100 100 2.4-4.2 4.6=100 H ILE 61 + HG12 ILE 61 OK 100 100 100 100 1.9-4.6 4.6=100 H LYS 58 + HG13 ILE 61 OK 55 61 90 99 3.1-6.4 9545/2.1=56, ~9546=45...(16) H LYS 58 + HG12 ILE 61 OK 54 61 90 99 3.4-6.4 9545/2.1=56, ~9546=45...(16) H ALA 57 + HG13 ILE 61 OK 44 100 55 81 4.7-8.2 4.5/10761=30...(13) H ALA 57 + HG12 ILE 61 OK 43 100 55 79 4.9-8.2 4.5/10761=24...(13) Violated in 0 structures by 0.00 A. Peak 1932 from cnoeabs.peaks (3.90, 0.03, 25.69 ppm; 4.30 A): 2 out of 2 assignments used, quality = 1.00: * HA ILE 61 + HG13 ILE 61 OK 100 100 100 100 2.0-3.9 3.8=100 HA ILE 61 + HG12 ILE 61 OK 100 100 100 100 2.5-3.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 1933 from cnoeabs.peaks (1.27, 0.03, 25.69 ppm; 4.61 A): 4 out of 9 assignments used, quality = 1.00: * HB ILE 61 + HG13 ILE 61 OK 100 100 100 100 2.3-3.0 3.0=100 HB ILE 61 + HG12 ILE 61 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 58 + HG13 ILE 61 OK 89 99 90 100 3.2-6.4 9549/2.1=81, ~9550=57...(41) HG2 LYS 58 + HG12 ILE 61 OK 84 99 85 100 3.2-6.8 9549/2.1=81, ~9550=57...(41) HG2 ARG 66 - HG12 ILE 61 poor 19 94 20 - 5.5-8.0 HG2 ARG 66 - HG13 ILE 61 far 0 94 0 - 6.3-7.9 HG12 ILE 28 - HG12 ILE 61 far 0 100 0 - 8.9-13.5 HG12 ILE 28 - HG13 ILE 61 far 0 100 0 - 9.5-13.2 HG12 ILE 67 - HG12 ILE 61 far 0 85 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 1934 from cnoeabs.peaks (0.34, 0.03, 25.69 ppm; 4.00 A): 6 out of 6 assignments used, quality = 1.00: * QG2 ILE 61 + HG13 ILE 61 OK 100 100 100 100 2.2-3.2 3.2=100 QG2 ILE 61 + HG12 ILE 61 OK 100 100 100 100 2.1-3.2 3.2=100 HB2 LYS 58 + HG13 ILE 61 OK 97 98 100 100 2.2-4.4 9547/2.1=62, ~9549=33...(35) HB2 LYS 58 + HG12 ILE 61 OK 97 97 100 100 2.1-5.3 9547/2.1=62, ~9549=33...(35) QD2 LEU 55 + HG13 ILE 61 OK 94 100 95 99 3.3-5.7 8351/2.1=86, ~9511=39...(31) QD2 LEU 55 + HG12 ILE 61 OK 69 99 70 99 2.7-5.9 8351/2.1=86, ~9511=39...(31) Violated in 0 structures by 0.00 A. Peak 1935 from cnoeabs.peaks (0.04, 0.03, 25.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG13 ILE 61 + HG13 ILE 61 OK 100 100 - 100 HG12 ILE 61 + HG12 ILE 61 OK 100 100 - 100 Reference assignment not found: HG12 ILE 61 - HG13 ILE 61 Peak 1936 from cnoeabs.peaks (0.03, 0.03, 25.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 61 + HG13 ILE 61 OK 100 100 - 100 HG12 ILE 61 + HG12 ILE 61 OK 100 100 - 100 Peak 1937 from cnoeabs.peaks (0.10, 0.03, 25.69 ppm; 3.36 A): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 61 + HG13 ILE 61 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 61 + HG12 ILE 61 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1939 from cnoeabs.peaks (6.97, 0.10, 14.62 ppm; 3.60 A): 3 out of 4 assignments used, quality = 1.00: * H ILE 61 + QD1 ILE 61 OK 100 100 100 100 2.2-3.8 6804=100, 6800/1913=64...(22) H LYS 58 + QD1 ILE 61 OK 61 61 100 99 3.1-4.6 9545=47, 3.0/9546=39...(19) H ALA 57 + QD1 ILE 61 OK 31 100 35 88 4.3-6.0 6732/8380=33...(16) HD2 HIS 7 - QD1 ILE 61 far 0 96 0 - 9.3-13.2 Violated in 0 structures by 0.00 A. Peak 1940 from cnoeabs.peaks (3.90, 0.10, 14.62 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 61 + QD1 ILE 61 OK 100 100 100 100 1.9-3.8 1905=100, 1902/1921=70...(21) HA VAL 69 - QD1 ILE 61 far 0 65 0 - 8.9-10.2 Violated in 4 structures by 0.03 A. Peak 1941 from cnoeabs.peaks (1.27, 0.10, 14.62 ppm; 3.11 A): 2 out of 5 assignments used, quality = 1.00: * HB ILE 61 + QD1 ILE 61 OK 100 100 100 100 2.2-3.2 1913=95, 2.1/1921=71...(25) HG2 LYS 58 + QD1 ILE 61 OK 99 99 100 99 3.2-4.5 3.0/9551=39, 3.0/9396=38...(35) HG2 ARG 66 - QD1 ILE 61 far 0 94 0 - 5.3-7.2 HG12 ILE 28 - QD1 ILE 61 far 0 100 0 - 8.0-9.9 HG12 ILE 67 - QD1 ILE 61 far 0 85 0 - 9.3-10.9 Violated in 3 structures by 0.00 A. Peak 1942 from cnoeabs.peaks (0.34, 0.10, 14.62 ppm; 2.62 A): 3 out of 3 assignments used, quality = 1.00: * QG2 ILE 61 + QD1 ILE 61 OK 100 100 100 100 1.8-3.1 1921=86, 2.1/1913=43...(37) QD2 LEU 55 + QD1 ILE 61 OK 94 100 100 94 2.2-3.9 8351=47, 1696/8380=24...(36) HB2 LYS 58 + QD1 ILE 61 OK 92 98 100 94 1.9-3.7 3.6/10768=23, 9547=21...(30) Violated in 0 structures by 0.00 A. Peak 1943 from cnoeabs.peaks (0.04, 0.10, 14.62 ppm; 2.40 A): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 61 + QD1 ILE 61 OK 100 100 100 100 2.1-2.1 2.1=100 HG13 ILE 61 + QD1 ILE 61 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1944 from cnoeabs.peaks (0.03, 0.10, 14.62 ppm; 2.40 A): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 61 + QD1 ILE 61 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 61 + QD1 ILE 61 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1945 from cnoeabs.peaks (0.10, 0.10, 14.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 61 + QD1 ILE 61 OK 100 100 - 100 Peak 1946 from cnoeabs.peaks (9.34, 0.10, 14.62 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 62 + QD1 ILE 61 OK 100 100 100 100 3.6-4.7 6813=100, 6810/1921=95...(18) Violated in 0 structures by 0.00 A. Peak 1947 from cnoeabs.peaks (9.34, 4.19, 51.92 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 62 + HA ALA 62 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1948 from cnoeabs.peaks (4.19, 4.19, 51.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 62 + HA ALA 62 OK 100 100 - 100 HA ALA 57 + HA ALA 57 OK 41 41 - 100 Peak 1949 from cnoeabs.peaks (1.58, 4.19, 51.92 ppm; 2.64 A): 1 out of 9 assignments used, quality = 1.00: * QB ALA 62 + HA ALA 62 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LYS 58 - HA ALA 57 far 0 37 0 - 5.8-6.6 HB2 ARG 66 - HA ALA 62 far 0 98 0 - 5.9-7.6 HG13 ILE 67 - HA ALA 62 far 0 90 0 - 6.7-7.5 HB2 LEU 55 - HA ALA 62 far 0 81 0 - 6.9-8.9 HB3 LYS 58 - HA ALA 62 far 0 88 0 - 7.3-8.6 HB2 LEU 55 - HA ALA 57 far 0 33 0 - 7.3-8.0 HB2 ARG 66 - HA ALA 57 far 0 45 0 - 8.8-10.1 HG LEU 36 - HA ALA 57 far 0 46 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 1950 from cnoeabs.peaks (8.80, 4.19, 51.92 ppm; 3.07 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 63 + HA ALA 62 OK 100 100 100 100 2.2-2.3 6819=100, 6820/2.1=63...(9) Violated in 0 structures by 0.00 A. Peak 1951 from cnoeabs.peaks (9.34, 1.58, 18.56 ppm; 2.66 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 62 + QB ALA 62 OK 100 100 100 100 2.2-2.6 6815=100, 6808/8389=35...(12) Violated in 0 structures by 0.00 A. Peak 1952 from cnoeabs.peaks (4.19, 1.58, 18.56 ppm; 2.54 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 62 + QB ALA 62 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 5 - QB ALA 62 far 0 100 0 - 5.4-11.2 HA HIS 59 - QB ALA 62 far 0 88 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 1953 from cnoeabs.peaks (1.58, 1.58, 18.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 62 + QB ALA 62 OK 100 100 - 100 Peak 1954 from cnoeabs.peaks (8.80, 1.58, 18.56 ppm; 3.13 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 63 + QB ALA 62 OK 100 100 100 100 2.7-3.0 6820=100, 6819/2.1=69...(12) Violated in 0 structures by 0.00 A. Peak 1955 from cnoeabs.peaks (8.80, 3.67, 60.07 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 63 + HA GLU 63 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1956 from cnoeabs.peaks (3.67, 3.67, 60.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 63 + HA GLU 63 OK 100 100 - 100 Peak 1957 from cnoeabs.peaks (2.10, 3.67, 60.07 ppm; 3.23 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 63 + HA GLU 63 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 1958 from cnoeabs.peaks (1.94, 3.67, 60.07 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 63 + HA GLU 63 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 GLU 56 - HA GLU 63 far 0 79 0 - 6.0-9.3 HB3 LEU 70 - HA GLU 63 far 0 100 0 - 7.6-8.7 Violated in 0 structures by 0.00 A. Peak 1959 from cnoeabs.peaks (2.17, 3.67, 60.07 ppm; 2.96 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 63 + HA GLU 63 OK 99 100 100 99 2.9-3.5 1980=46, 1.8/1987=32...(35) HG3 GLU 63 + HA GLU 63 OK 99 100 100 99 2.3-2.7 1980=46, 1.8/1980=32...(35) Violated in 0 structures by 0.00 A. Peak 1960 from cnoeabs.peaks (2.17, 3.67, 60.07 ppm; 2.96 A): 2 out of 2 assignments used, quality = 1.00: HG2 GLU 63 + HA GLU 63 OK 99 100 100 99 2.9-3.5 1987=46, 1.8/1987=32...(35) * HG3 GLU 63 + HA GLU 63 OK 99 100 100 99 2.3-2.7 1987=46, 1.8/1980=32...(35) Violated in 0 structures by 0.00 A. Peak 1961 from cnoeabs.peaks (8.85, 3.67, 60.07 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 64 + HA GLU 63 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1962 from cnoeabs.peaks (7.83, 3.67, 60.07 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 66 + HA GLU 63 OK 100 100 100 100 3.3-3.5 6851=100, 6860/1964=61...(22) Violated in 0 structures by 0.00 A. Peak 1963 from cnoeabs.peaks (1.59, 3.67, 60.07 ppm; 3.48 A): 3 out of 7 assignments used, quality = 1.00: HG13 ILE 67 + HA GLU 63 OK 98 99 100 99 2.7-3.9 2.1/9750=56...(27) QB ALA 62 + HA GLU 63 OK 97 98 100 100 4.3-4.6 6820/3.0=61...(20) * HB2 ARG 66 + HA GLU 63 OK 67 100 70 95 4.2-5.2 1.8/1964=67...(12) HB2 LEU 55 - HA GLU 63 far 0 96 0 - 6.0-7.3 HB3 LYS 58 - HA GLU 63 far 0 65 0 - 8.4-10.6 HB2 LEU 70 - HA GLU 63 far 0 95 0 - 9.0-9.7 HD2 LYS 58 - HA GLU 63 far 0 73 0 - 9.2-12.4 Violated in 6 structures by 0.01 A. Peak 1964 from cnoeabs.peaks (1.71, 3.67, 60.07 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.96: * HB3 ARG 66 + HA GLU 63 OK 96 100 100 96 3.7-4.7 6860/6851=48, 2042=44...(16) HG LEU 55 - HA GLU 63 far 0 79 0 - 7.5-8.9 Violated in 20 structures by 0.38 A. Peak 1965 from cnoeabs.peaks (8.80, 2.10, 29.37 ppm; 3.65 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 63 + HB2 GLU 63 OK 100 100 100 100 2.3-2.6 6822=100, 6823/1.8=82...(12) H ILE 90 + HG12 ILE 90 OK 50 58 100 87 2.0-5.0 4.7=48, 3570/2.1=42...(5) H ASN 85 - HG12 ILE 90 far 0 39 0 - 9.4-16.2 Violated in 0 structures by 0.00 A. Peak 1966 from cnoeabs.peaks (3.67, 2.10, 29.37 ppm; 3.49 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 63 + HB2 GLU 63 OK 100 100 100 100 2.4-2.5 3.0=100 HA LEU 83 - HG12 ILE 90 far 0 55 0 - 5.8-13.1 HA GLN 96 - HG12 ILE 90 far 0 48 0 - 6.7-14.7 HB3 PHE 79 - HG12 ILE 90 far 0 58 0 - 7.9-16.1 HA2 GLY 97 - HG12 ILE 90 far 0 58 0 - 8.0-16.7 HA LEU 55 - HB2 GLU 63 far 0 70 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 1967 from cnoeabs.peaks (2.10, 2.10, 29.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 63 + HB2 GLU 63 OK 100 100 - 100 HG12 ILE 90 + HG12 ILE 90 OK 30 30 - 100 Peak 1968 from cnoeabs.peaks (1.94, 2.10, 29.37 ppm; 2.64 A): 2 out of 6 assignments used, quality = 1.00: * HB3 GLU 63 + HB2 GLU 63 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 90 + HG12 ILE 90 OK 56 56 100 100 1.8-1.8 1.8=100 HB2 GLU 94 - HG12 ILE 90 poor 6 31 20 - 2.2-9.2 HB3 GLN 89 - HG12 ILE 90 far 3 56 5 - 3.9-9.0 HB2 GLU 56 - HB2 GLU 63 far 0 79 0 - 7.3-11.0 HB3 LEU 70 - HB2 GLU 63 far 0 100 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 1969 from cnoeabs.peaks (2.17, 2.10, 29.37 ppm; 2.65 A): 2 out of 6 assignments used, quality = 1.00: * HG2 GLU 63 + HB2 GLU 63 OK 98 100 100 98 2.9-3.0 3.0=70, 1.8/1988=35...(24) HG3 GLU 63 + HB2 GLU 63 OK 98 100 100 98 2.3-2.8 3.0=70, 1.8/1981=36...(24) HB3 GLU 94 - HG12 ILE 90 poor 14 47 30 - 2.7-9.7 HG2 GLU 94 - HG12 ILE 90 far 6 42 15 - 3.8-8.9 HG3 GLN 96 - HG12 ILE 90 far 0 42 0 - 4.2-15.0 HB VAL 102 - HG12 ILE 90 far 0 53 0 - 7.8-16.7 Violated in 0 structures by 0.00 A. Peak 1970 from cnoeabs.peaks (2.17, 2.10, 29.37 ppm; 2.65 A): 2 out of 6 assignments used, quality = 1.00: HG2 GLU 63 + HB2 GLU 63 OK 98 100 100 98 2.9-3.0 3.0=70, 1.8/1988=35...(24) * HG3 GLU 63 + HB2 GLU 63 OK 98 100 100 98 2.3-2.8 3.0=70, 1.8/1981=36...(24) HB3 GLU 94 - HG12 ILE 90 poor 14 48 30 - 2.7-9.7 HG2 GLU 94 - HG12 ILE 90 far 7 44 15 - 3.8-8.9 HG3 GLN 96 - HG12 ILE 90 far 0 41 0 - 4.2-15.0 HB VAL 102 - HG12 ILE 90 far 0 52 0 - 7.8-16.7 Violated in 0 structures by 0.00 A. Peak 1971 from cnoeabs.peaks (8.85, 2.10, 29.37 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 64 + HB2 GLU 63 OK 100 100 100 100 3.4-3.7 6831=100, 6832/1.8=86...(19) H TRP 80 - HG12 ILE 90 far 0 34 0 - 7.0-15.8 H SER 105 - HG12 ILE 90 far 0 53 0 - 9.4-16.0 Violated in 2 structures by 0.01 A. Peak 1972 from cnoeabs.peaks (8.80, 1.94, 29.37 ppm; 3.46 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 63 + HB3 GLU 63 OK 100 100 100 100 2.5-2.8 6823=100, 6822/1.8=77...(12) H ILE 90 + HG13 ILE 90 OK 79 95 100 83 1.9-4.9 4.7=41, 3570/2.1=37...(8) H ILE 90 - HB2 GLU 94 far 0 54 0 - 5.0-11.6 H ASN 85 - HG13 ILE 90 far 0 72 0 - 9.4-15.3 Violated in 0 structures by 0.00 A. Peak 1973 from cnoeabs.peaks (3.67, 1.94, 29.37 ppm; 3.38 A): 2 out of 16 assignments used, quality = 1.00: * HA GLU 63 + HB3 GLU 63 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 55 + HB2 GLU 54 OK 52 64 90 91 4.0-5.1 3.0/6698=49, ~1638=28...(16) HA GLN 50 - HB2 GLU 54 far 0 79 0 - 5.4-7.5 HA2 GLY 97 - HB2 GLU 94 far 0 55 0 - 6.3-8.7 HA LEU 83 - HG13 ILE 90 far 0 93 0 - 6.4-12.3 HA GLN 96 - HB2 GLU 94 far 0 45 0 - 7.3-8.2 HB3 PHE 79 - HG13 ILE 90 far 0 96 0 - 7.3-16.1 HA GLN 96 - HG13 ILE 90 far 0 84 0 - 7.3-15.0 HB3 SER 9 - HB3 GLU 101 far 0 85 0 - 7.5-12.7 HB3 SER 38 - HB2 GLU 54 far 0 76 0 - 8.0-9.2 HB2 SER 9 - HB3 GLU 101 far 0 82 0 - 8.0-13.2 HA LEU 83 - HB2 GLU 94 far 0 52 0 - 8.5-18.1 HA2 GLY 97 - HG13 ILE 90 far 0 96 0 - 8.8-17.4 HB3 PHE 79 - HB2 GLU 94 far 0 55 0 - 9.0-15.2 HA GLN 96 - HB3 GLU 101 far 0 89 0 - 9.1-14.3 HA2 GLY 97 - HB3 GLU 101 far 0 99 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 1974 from cnoeabs.peaks (2.10, 1.94, 29.37 ppm; 2.49 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 63 + HB3 GLU 63 OK 100 100 100 100 1.8-1.8 1.8=100 HG12 ILE 90 + HG13 ILE 90 OK 56 56 100 100 1.8-1.8 1.8=100 HG12 ILE 90 - HB2 GLU 94 poor 6 28 20 - 2.2-9.2 HB2 GLN 49 - HB2 GLU 54 far 0 58 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 1975 from cnoeabs.peaks (1.94, 1.94, 29.37 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB3 GLU 63 + HB3 GLU 63 OK 100 100 - 100 HB3 GLU 101 + HB3 GLU 101 OK 100 100 - 100 HG13 ILE 90 + HG13 ILE 90 OK 94 94 - 100 HB2 GLU 54 + HB2 GLU 54 OK 92 92 - 100 HB2 GLU 94 + HB2 GLU 94 OK 29 29 - 100 Peak 1976 from cnoeabs.peaks (2.17, 1.94, 29.37 ppm; 2.47 A): 6 out of 15 assignments used, quality = 1.00: * HG2 GLU 63 + HB3 GLU 63 OK 96 100 100 96 2.2-2.6 3.0=56, 1981/1.8=32...(21) HG3 GLU 63 + HB3 GLU 63 OK 96 100 100 96 2.9-3.0 3.0=56, 1981/1.8=31...(21) HB3 GLU 54 + HB2 GLU 54 OK 71 71 100 100 1.8-1.8 1.8=100 HG12 ILE 90 + HG13 ILE 90 OK 56 56 100 100 1.8-1.8 1.8=100 HB3 GLU 94 + HB2 GLU 94 OK 44 44 100 100 1.8-1.8 1.8=100 HG2 GLU 94 + HB2 GLU 94 OK 37 40 100 93 2.3-3.0 3.0=56, 2610/3.0=24...(19) HB3 GLU 94 - HG13 ILE 90 poor 14 83 30 57 2.0-10.4 ~10115=11, ~10118=10...(20) HG12 ILE 90 - HB2 GLU 94 poor 6 28 20 - 2.2-9.2 HG2 GLU 94 - HG13 ILE 90 far 4 77 5 - 3.5-10.1 HG3 GLN 96 - HG13 ILE 90 far 0 77 0 - 4.0-15.3 HB VAL 102 - HB3 GLU 101 far 0 95 0 - 5.0-6.2 HG3 GLN 96 - HB2 GLU 94 far 0 40 0 - 6.3-9.0 HB VAL 102 - HG13 ILE 90 far 0 91 0 - 7.1-17.2 HB2 PRO 35 - HB2 GLU 54 far 0 94 0 - 9.6-12.6 HB VAL 102 - HB2 GLU 94 far 0 50 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 1977 from cnoeabs.peaks (2.17, 1.94, 29.37 ppm; 2.47 A): 6 out of 15 assignments used, quality = 1.00: HG2 GLU 63 + HB3 GLU 63 OK 96 100 100 96 2.2-2.6 3.0=56, 1988/1.8=32...(21) * HG3 GLU 63 + HB3 GLU 63 OK 96 100 100 96 2.9-3.0 3.0=56, 1988/1.8=31...(21) HB3 GLU 54 + HB2 GLU 54 OK 73 73 100 100 1.8-1.8 1.8=100 HG12 ILE 90 + HG13 ILE 90 OK 58 58 100 100 1.8-1.8 1.8=100 HB3 GLU 94 + HB2 GLU 94 OK 45 45 100 100 1.8-1.8 1.8=100 HG2 GLU 94 + HB2 GLU 94 OK 38 41 100 93 2.3-3.0 3.0=56, 2610/3.0=25...(19) HB3 GLU 94 - HG13 ILE 90 poor 14 84 30 57 2.0-10.4 ~10115=11, ~10118=10...(20) HG12 ILE 90 - HB2 GLU 94 poor 6 29 20 - 2.2-9.2 HG2 GLU 94 - HG13 ILE 90 far 4 78 5 - 3.5-10.1 HG3 GLN 96 - HG13 ILE 90 far 0 75 0 - 4.0-15.3 HB VAL 102 - HB3 GLU 101 far 0 94 0 - 5.0-6.2 HG3 GLN 96 - HB2 GLU 94 far 0 39 0 - 6.3-9.0 HB VAL 102 - HG13 ILE 90 far 0 90 0 - 7.1-17.2 HB2 PRO 35 - HB2 GLU 54 far 0 94 0 - 9.6-12.6 HB VAL 102 - HB2 GLU 94 far 0 49 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 1978 from cnoeabs.peaks (8.85, 1.94, 29.37 ppm; 2.97 A): 2 out of 7 assignments used, quality = 1.00: * H ALA 64 + HB3 GLU 63 OK 100 100 100 100 1.9-2.2 6832=94, 6831/1.8=59...(18) H GLU 101 + HB3 GLU 101 OK 94 100 100 95 2.9-3.2 2843/1.8=41, 4.0=40...(14) H TRP 80 - HG13 ILE 90 far 0 64 0 - 6.8-16.1 H SER 105 - HB2 GLU 94 far 0 50 0 - 8.3-14.4 H LYS 13 - HB3 GLU 101 far 0 100 0 - 8.8-10.2 H LYS 13 - HB2 GLU 54 far 0 96 0 - 9.7-10.3 H SER 105 - HG13 ILE 90 far 0 91 0 - 9.8-15.8 Violated in 0 structures by 0.00 A. Peak 1979 from cnoeabs.peaks (8.80, 2.17, 35.50 ppm; 3.62 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 63 + HG2 GLU 63 OK 99 100 100 99 4.4-4.6 6822/3.0=62, 6823/3.0=61...(11) H GLU 63 + HG3 GLU 63 OK 99 100 100 99 4.3-4.5 6822/3.0=62, 6823/3.0=61...(11) Violated in 20 structures by 0.34 A. Peak 1980 from cnoeabs.peaks (3.67, 2.17, 35.50 ppm; 3.04 A): 2 out of 3 assignments used, quality = 1.00: * HA GLU 63 + HG2 GLU 63 OK 99 100 100 99 2.9-3.5 1959=50, 1960/1.8=35...(35) HA GLU 63 + HG3 GLU 63 OK 99 100 100 99 2.3-2.7 1959=50, 1959/1.8=35...(35) HA LEU 55 - HG3 GLU 63 far 0 69 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 1981 from cnoeabs.peaks (2.10, 2.17, 35.50 ppm; 2.40 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 63 + HG2 GLU 63 OK 94 100 100 94 2.9-3.0 3.0=52, 1970/1.8=26...(23) HB2 GLU 63 + HG3 GLU 63 OK 93 100 100 93 2.3-2.8 3.0=52, 1969/1.8=26...(23) Violated in 11 structures by 0.02 A. Peak 1982 from cnoeabs.peaks (1.94, 2.17, 35.50 ppm; 2.68 A): 2 out of 6 assignments used, quality = 1.00: * HB3 GLU 63 + HG2 GLU 63 OK 98 100 100 98 2.2-2.6 3.0=72, 1.8/1981=36...(24) HB3 GLU 63 + HG3 GLU 63 OK 98 100 100 98 2.9-3.0 3.0=72, 1.8/1981=36...(24) HB2 GLU 56 - HG3 GLU 63 far 0 79 0 - 6.6-10.1 HB3 LEU 70 - HG2 GLU 63 far 0 100 0 - 7.3-8.8 HB3 LEU 70 - HG3 GLU 63 far 0 100 0 - 7.5-8.3 HB2 GLU 56 - HG2 GLU 63 far 0 79 0 - 8.2-11.8 Violated in 0 structures by 0.00 A. Peak 1983 from cnoeabs.peaks (2.17, 2.17, 35.50 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 63 + HG2 GLU 63 OK 100 100 - 100 HG3 GLU 63 + HG3 GLU 63 OK 100 100 - 100 Peak 1984 from cnoeabs.peaks (2.17, 2.17, 35.50 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 GLU 63 + HG3 GLU 63 OK 100 100 - 100 HG2 GLU 63 + HG2 GLU 63 OK 100 100 - 100 Reference assignment not found: HG3 GLU 63 - HG2 GLU 63 Peak 1985 from cnoeabs.peaks (8.85, 2.17, 35.50 ppm; 3.39 A): 2 out of 2 assignments used, quality = 1.00: * H ALA 64 + HG2 GLU 63 OK 100 100 100 100 3.0-3.7 6832/3.0=59, 6831/3.0=54...(21) H ALA 64 + HG3 GLU 63 OK 100 100 100 100 4.1-4.4 6832/3.0=59, 6831/3.0=54...(22) Violated in 1 structures by 0.00 A. Peak 1986 from cnoeabs.peaks (8.80, 2.17, 35.50 ppm; 3.62 A): 2 out of 2 assignments used, quality = 1.00: H GLU 63 + HG2 GLU 63 OK 99 100 100 99 4.4-4.6 6822/3.0=62, 6823/3.0=61...(11) * H GLU 63 + HG3 GLU 63 OK 99 100 100 99 4.3-4.5 6822/3.0=62, 6823/3.0=61...(11) Violated in 20 structures by 0.34 A. Peak 1987 from cnoeabs.peaks (3.67, 2.17, 35.50 ppm; 3.04 A): 2 out of 3 assignments used, quality = 1.00: HA GLU 63 + HG2 GLU 63 OK 99 100 100 99 2.9-3.5 1960=50, 1960/1.8=35...(35) * HA GLU 63 + HG3 GLU 63 OK 99 100 100 99 2.3-2.7 1960=50, 1959/1.8=35...(35) HA LEU 55 - HG3 GLU 63 far 0 70 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 1988 from cnoeabs.peaks (2.10, 2.17, 35.50 ppm; 2.40 A): 2 out of 2 assignments used, quality = 1.00: HB2 GLU 63 + HG2 GLU 63 OK 94 100 100 94 2.9-3.0 3.0=52, 1970/1.8=26...(23) * HB2 GLU 63 + HG3 GLU 63 OK 93 100 100 93 2.3-2.8 3.0=52, 1969/1.8=26...(23) Violated in 11 structures by 0.02 A. Peak 1989 from cnoeabs.peaks (1.94, 2.17, 35.50 ppm; 2.68 A): 2 out of 6 assignments used, quality = 1.00: HB3 GLU 63 + HG2 GLU 63 OK 98 100 100 98 2.2-2.6 3.0=72, 1.8/1988=36...(24) * HB3 GLU 63 + HG3 GLU 63 OK 98 100 100 98 2.9-3.0 3.0=72, 1.8/1988=36...(24) HB2 GLU 56 - HG3 GLU 63 far 0 79 0 - 6.6-10.1 HB3 LEU 70 - HG2 GLU 63 far 0 100 0 - 7.3-8.8 HB3 LEU 70 - HG3 GLU 63 far 0 100 0 - 7.5-8.3 HB2 GLU 56 - HG2 GLU 63 far 0 79 0 - 8.2-11.8 Violated in 0 structures by 0.00 A. Peak 1990 from cnoeabs.peaks (2.17, 2.17, 35.50 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 GLU 63 + HG3 GLU 63 OK 100 100 - 100 HG2 GLU 63 + HG2 GLU 63 OK 100 100 - 100 Reference assignment not found: HG2 GLU 63 - HG3 GLU 63 Peak 1991 from cnoeabs.peaks (2.17, 2.17, 35.50 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 63 + HG3 GLU 63 OK 100 100 - 100 HG2 GLU 63 + HG2 GLU 63 OK 100 100 - 100 Peak 1992 from cnoeabs.peaks (8.85, 2.17, 35.50 ppm; 3.39 A): 2 out of 2 assignments used, quality = 1.00: H ALA 64 + HG2 GLU 63 OK 100 100 100 100 3.0-3.7 6832/3.0=59, 6831/3.0=54...(21) * H ALA 64 + HG3 GLU 63 OK 100 100 100 100 4.1-4.4 6832/3.0=59, 6831/3.0=54...(22) Violated in 1 structures by 0.00 A. Peak 1993 from cnoeabs.peaks (8.85, 3.99, 55.13 ppm; 3.10 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 64 + HA ALA 64 OK 100 100 100 100 2.7-2.8 3.0=100 H SER 105 - HA ALA 93 far 0 47 0 - 8.3-13.3 Violated in 0 structures by 0.00 A. Peak 1994 from cnoeabs.peaks (3.99, 3.99, 55.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 64 + HA ALA 64 OK 100 100 - 100 HA ALA 93 + HA ALA 93 OK 44 44 - 100 Peak 1995 from cnoeabs.peaks (1.38, 3.99, 55.13 ppm; 2.48 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 64 + HA ALA 64 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LYS 88 - HA ALA 93 far 0 47 0 - 8.6-15.3 HB3 LYS 52 - HA ALA 64 far 0 92 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 1996 from cnoeabs.peaks (6.88, 3.99, 55.13 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 65 + HA ALA 64 OK 100 100 100 100 3.4-3.5 3.6=100 HZ PHE 104 - HA ALA 93 far 0 41 0 - 6.1-10.6 Violated in 0 structures by 0.00 A. Peak 1997 from cnoeabs.peaks (8.54, 3.99, 55.13 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 67 + HA ALA 64 OK 100 100 100 100 3.2-3.9 6869=83, 6881/1998=66...(14) Violated in 2 structures by 0.01 A. Peak 1998 from cnoeabs.peaks (1.81, 3.99, 55.13 ppm; 3.20 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 67 + HA ALA 64 OK 100 100 100 100 2.4-2.8 2099=78, 2134/8439=53...(22) Violated in 0 structures by 0.00 A. Peak 1999 from cnoeabs.peaks (8.85, 1.38, 18.12 ppm; 2.58 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 64 + QB ALA 64 OK 100 100 100 100 2.2-2.2 6836=100, 6835/2.1=50...(17) Violated in 0 structures by 0.00 A. Peak 2000 from cnoeabs.peaks (3.99, 1.38, 18.12 ppm; 2.49 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 64 + QB ALA 64 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2001 from cnoeabs.peaks (1.38, 1.38, 18.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 64 + QB ALA 64 OK 100 100 - 100 Peak 2002 from cnoeabs.peaks (6.88, 1.38, 18.12 ppm; 3.13 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 65 + QB ALA 64 OK 100 100 100 100 2.7-2.9 6844=100, 6837/6836=62...(9) Violated in 0 structures by 0.00 A. Peak 2003 from cnoeabs.peaks (6.88, 4.55, 57.10 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * H ASP 65 + HA ASP 65 OK 100 100 100 100 2.8-2.9 3.0=100 HH2 TRP 80 - HA ASP 18 far 0 96 0 - 5.6-11.7 H ASP 65 - HA ASN 68 far 0 40 0 - 6.8-7.9 QD PHE 41 - HA ASP 18 far 0 85 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 2004 from cnoeabs.peaks (4.55, 4.55, 57.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASP 65 + HA ASP 65 OK 100 100 - 100 HA ASP 18 + HA ASP 18 OK 95 95 - 100 Peak 2005 from cnoeabs.peaks (2.46, 4.55, 57.10 ppm; 3.47 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASP 65 + HA ASP 65 OK 100 100 100 100 2.7-2.8 3.0=100 HG2 GLN 19 - HA ASP 18 poor 14 70 35 59 3.6-7.2 ~8847=16, 533/4.7=15...(9) HB3 ASN 20 - HA ASP 18 far 0 95 0 - 5.5-8.9 HB2 ASP 65 - HA ASN 68 far 0 40 0 - 8.0-8.4 Violated in 0 structures by 0.00 A. Peak 2006 from cnoeabs.peaks (2.65, 4.55, 57.10 ppm; 3.55 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ASP 65 + HA ASP 65 OK 100 100 100 100 2.9-3.0 3.0=100 HG3 GLN 72 - HA ASN 68 poor 8 33 25 - 4.0-5.5 HB3 PHE 10 - HA ASP 65 far 0 100 0 - 5.4-6.7 HB3 PHE 10 - HA ASN 68 far 0 39 0 - 8.0-9.2 HB3 ASP 65 - HA ASN 68 far 0 40 0 - 8.2-8.9 HG3 GLN 72 - HA ASP 65 far 0 93 0 - 9.0-10.1 HB2 ASN 87 - HA ASP 18 far 0 53 0 - 9.9-15.8 Violated in 0 structures by 0.00 A. Peak 2007 from cnoeabs.peaks (7.83, 4.55, 57.10 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 66 + HA ASP 65 OK 100 100 100 100 3.5-3.6 3.6=100 H ARG 66 - HA ASN 68 far 0 40 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 2008 from cnoeabs.peaks (7.59, 4.55, 57.10 ppm; 4.11 A): 3 out of 3 assignments used, quality = 0.99: * H ASN 68 + HA ASP 65 OK 98 100 100 98 3.8-4.2 6890=59, 6891/3.6=54...(13) H ASN 68 + HA ASN 68 OK 40 40 100 100 2.7-2.8 3.0=100 HE21 GLN 19 + HA ASP 18 OK 20 57 65 55 3.3-6.7 ~10304=19, 10305/3.0=19...(6) Violated in 0 structures by 0.00 A. Peak 2009 from cnoeabs.peaks (3.00, 4.55, 57.10 ppm; 3.23 A): 4 out of 5 assignments used, quality = 0.97: HB3 ASN 68 + HA ASP 65 OK 75 100 85 89 3.0-5.9 2150=31, 3.8/6890=23...(13) * HB2 ASN 68 + HA ASP 65 OK 70 100 85 82 3.2-4.8 1.8/2150=25, 3.8/6890=23...(12) HB2 ASN 68 + HA ASN 68 OK 40 40 100 100 2.2-3.0 3.0=100 HB3 ASN 68 + HA ASN 68 OK 40 40 100 100 2.4-3.0 3.0=100 HB3 PHE 41 - HA ASP 18 far 0 80 0 - 9.8-14.3 Violated in 0 structures by 0.00 A. Peak 2010 from cnoeabs.peaks (3.00, 4.55, 57.10 ppm; 3.23 A): 4 out of 5 assignments used, quality = 0.97: * HB3 ASN 68 + HA ASP 65 OK 75 100 85 89 3.0-5.9 2150=31, 3.8/6890=23...(13) HB2 ASN 68 + HA ASP 65 OK 70 100 85 82 3.2-4.8 1.8/2150=25, 3.8/6890=23...(12) HB2 ASN 68 + HA ASN 68 OK 40 40 100 100 2.2-3.0 3.0=100 HB3 ASN 68 + HA ASN 68 OK 40 40 100 100 2.4-3.0 3.0=100 HB3 PHE 41 - HA ASP 18 far 0 80 0 - 9.8-14.3 Violated in 0 structures by 0.00 A. Peak 2011 from cnoeabs.peaks (6.88, 2.46, 41.26 ppm; 3.61 A): 1 out of 5 assignments used, quality = 1.00: * H ASP 65 + HB2 ASP 65 OK 100 100 100 100 3.3-3.5 6846=100, 6847/1.8=87...(7) HZ PHE 104 - HE3 LYS 98 far 3 57 5 - 4.2-9.2 HZ PHE 104 - HE2 LYS 98 far 0 55 0 - 5.9-9.5 H TRP 60 - HB2 ASP 65 far 0 100 0 - 8.9-9.3 HZ PHE 104 - HE3 LYS 13 far 0 63 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 2012 from cnoeabs.peaks (4.55, 2.46, 41.26 ppm; 3.58 A): 1 out of 6 assignments used, quality = 1.00: * HA ASP 65 + HB2 ASP 65 OK 100 100 100 100 2.7-2.8 3.0=100 HA TYR 39 - HE3 LYS 13 far 0 63 0 - 5.3-9.7 HA ILE 11 - HE3 LYS 13 far 0 63 0 - 7.3-10.3 HA ASN 68 - HB2 ASP 65 far 0 61 0 - 8.0-8.4 HA ILE 11 - HB2 ASP 65 far 0 88 0 - 8.1-9.3 HA TRP 60 - HB2 ASP 65 far 0 63 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 2013 from cnoeabs.peaks (2.46, 2.46, 41.26 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 ASP 65 + HB2 ASP 65 OK 100 100 - 100 HE3 LYS 98 + HE3 LYS 98 OK 69 69 - 100 HE2 LYS 98 + HE2 LYS 98 OK 65 65 - 100 HE3 LYS 13 + HE3 LYS 13 OK 56 56 - 100 Peak 2014 from cnoeabs.peaks (2.65, 2.46, 41.26 ppm; 2.98 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ASP 65 + HB2 ASP 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 10 - HB2 ASP 65 far 0 100 0 - 4.7-5.8 HB2 ASP 82 - HE3 LYS 98 far 0 53 0 - 6.3-10.2 HB2 ASP 82 - HE2 LYS 98 far 0 52 0 - 6.7-9.5 HB3 PHE 10 - HE3 LYS 13 far 0 76 0 - 8.1-12.2 HB2 PHE 40 - HE3 LYS 13 far 0 75 0 - 9.2-13.5 HB3 GLN 81 - HE3 LYS 98 far 0 57 0 - 9.6-15.0 Violated in 0 structures by 0.00 A. Peak 2015 from cnoeabs.peaks (7.83, 2.46, 41.26 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 66 + HB2 ASP 65 OK 100 100 100 100 2.8-3.4 6856=100, 6857/1.8=88...(9) H THR 37 - HE3 LYS 13 far 4 73 5 - 4.8-9.6 Violated in 0 structures by 0.00 A. Peak 2016 from cnoeabs.peaks (6.88, 2.65, 41.26 ppm; 3.80 A): 1 out of 5 assignments used, quality = 1.00: * H ASP 65 + HB3 ASP 65 OK 100 100 100 100 2.1-2.2 6847=100, 6846/1.8=89...(9) QD PHE 41 - HB2 PHE 40 far 0 77 0 - 5.5-6.9 H ASP 65 - HB3 PHE 10 far 0 73 0 - 7.6-8.5 H TRP 60 - HB3 ASP 65 far 0 100 0 - 8.7-9.6 HH2 TRP 80 - HB2 ASP 82 far 0 45 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 2017 from cnoeabs.peaks (4.55, 2.65, 41.26 ppm; 3.63 A): 3 out of 9 assignments used, quality = 1.00: * HA ASP 65 + HB3 ASP 65 OK 100 100 100 100 2.9-3.0 3.0=100 HA ILE 11 + HB3 PHE 10 OK 55 58 100 96 4.3-4.7 3.0/6083=54, ~6082=34...(15) HA TYR 39 + HB2 PHE 40 OK 49 73 100 68 4.4-4.8 6480/6486=45...(6) HA ASP 65 - HB3 PHE 10 far 0 73 0 - 5.4-6.7 HA ALA 45 - HB2 PHE 40 far 0 54 0 - 6.8-8.8 HA ASN 68 - HB3 PHE 10 far 0 37 0 - 8.0-9.2 HA ASN 68 - HB3 ASP 65 far 0 61 0 - 8.2-8.9 HA TRP 60 - HB3 ASP 65 far 0 63 0 - 8.3-9.0 HA ILE 11 - HB3 ASP 65 far 0 88 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 2018 from cnoeabs.peaks (2.46, 2.65, 41.26 ppm; 3.08 A): 1 out of 9 assignments used, quality = 1.00: * HB2 ASP 65 + HB3 ASP 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASP 65 - HB3 PHE 10 far 0 73 0 - 4.7-5.8 HE3 LYS 98 - HB2 ASP 82 far 0 44 0 - 6.3-10.2 HE2 LYS 98 - HB2 ASP 82 far 0 42 0 - 6.7-9.5 HG3 GLN 49 - HB2 PHE 40 far 0 88 0 - 6.9-9.6 HE3 LYS 13 - HB3 PHE 10 far 0 51 0 - 8.1-12.2 HB3 ASN 20 - HB2 PHE 40 far 0 87 0 - 8.8-11.4 HB2 ASP 53 - HB2 PHE 40 far 0 71 0 - 9.0-10.9 HE3 LYS 13 - HB2 PHE 40 far 0 65 0 - 9.2-13.5 Violated in 0 structures by 0.00 A. Peak 2019 from cnoeabs.peaks (2.65, 2.65, 41.26 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 ASP 65 + HB3 ASP 65 OK 100 100 - 100 HB2 PHE 40 + HB2 PHE 40 OK 86 86 - 100 HB3 PHE 10 + HB3 PHE 10 OK 71 71 - 100 HB2 ASP 82 + HB2 ASP 82 OK 33 33 - 100 Peak 2020 from cnoeabs.peaks (7.83, 2.65, 41.26 ppm; 4.46 A): 2 out of 6 assignments used, quality = 1.00: * H ARG 66 + HB3 ASP 65 OK 100 100 100 100 2.8-3.2 6857=100, 6856/1.8=92...(9) H ALA 47 + HB2 PHE 40 OK 68 69 100 100 4.0-5.2 2.9/8307=76, ~9214=48...(13) H ARG 66 - HB3 PHE 10 far 0 73 0 - 6.2-7.1 H THR 37 - HB3 PHE 10 far 0 68 0 - 6.8-7.9 H THR 37 - HB2 PHE 40 far 0 84 0 - 9.4-10.4 HE22 GLN 49 - HB2 PHE 40 far 0 89 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 2021 from cnoeabs.peaks (7.83, 3.46, 59.73 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 66 + HA ARG 66 OK 100 100 100 100 2.9-2.9 3.0=100 H THR 37 - HA ARG 66 far 0 98 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 2022 from cnoeabs.peaks (3.46, 3.46, 59.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 66 + HA ARG 66 OK 100 100 - 100 Peak 2023 from cnoeabs.peaks (1.59, 3.46, 59.73 ppm; 3.56 A): 2 out of 9 assignments used, quality = 1.00: * HB2 ARG 66 + HA ARG 66 OK 100 100 100 100 2.2-2.5 3.0=100 HB2 LEU 55 + HA ARG 66 OK 95 96 100 98 3.2-4.9 3.1/8421=27, 2045/3.0=27...(41) HG13 ILE 67 - HA ARG 66 far 0 99 0 - 5.2-5.8 QB ALA 62 - HA ARG 66 far 0 98 0 - 5.8-6.6 HB2 LEU 70 - HA ARG 66 far 0 95 0 - 6.5-7.7 HD2 LYS 58 - HA ARG 66 far 0 73 0 - 7.5-10.7 HG LEU 36 - HA ARG 66 far 0 88 0 - 7.5-9.2 HB3 LYS 58 - HA ARG 66 far 0 65 0 - 7.9-9.5 HB ILE 28 - HA ARG 66 far 0 75 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 2024 from cnoeabs.peaks (1.71, 3.46, 59.73 ppm; 3.68 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ARG 66 + HA ARG 66 OK 100 100 100 100 2.4-2.9 3.0=100 HG LEU 55 + HA ARG 66 OK 74 79 95 99 4.3-5.6 2.1/8421=37, 2.1/8422=32...(34) HB VAL 25 - HA ARG 66 far 0 100 0 - 6.7-7.3 HB3 LEU 36 - HA ARG 66 far 0 73 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 2025 from cnoeabs.peaks (1.29, 3.46, 59.73 ppm; 4.14 A): 1 out of 4 assignments used, quality = 1.00: * HG2 ARG 66 + HA ARG 66 OK 100 100 100 100 3.6-4.0 3.8=100 HB ILE 61 - HA ARG 66 far 0 94 0 - 5.9-7.2 HG12 ILE 28 - HA ARG 66 far 0 91 0 - 8.6-10.7 HG2 LYS 58 - HA ARG 66 far 0 99 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 2026 from cnoeabs.peaks (1.13, 3.46, 59.73 ppm; 4.12 A): 1 out of 6 assignments used, quality = 1.00: * HG3 ARG 66 + HA ARG 66 OK 100 100 100 100 3.0-3.8 3.8=100 HG LEU 51 - HA ARG 66 far 0 91 0 - 5.6-8.3 HB2 LEU 51 - HA ARG 66 far 0 81 0 - 5.7-9.3 QD1 LEU 36 - HA ARG 66 far 0 94 0 - 6.7-8.1 HD3 LYS 52 - HA ARG 66 far 0 84 0 - 7.8-10.4 QG2 THR 5 - HA ARG 66 far 0 100 0 - 8.3-17.0 Violated in 0 structures by 0.00 A. Peak 2029 from cnoeabs.peaks (8.54, 3.46, 59.73 ppm; 4.21 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 67 + HA ARG 66 OK 100 100 100 100 3.5-3.5 3.6=100 H GLU 56 - HA ARG 66 far 0 100 0 - 6.1-7.2 H ILE 28 - HA ARG 66 far 0 91 0 - 8.2-9.4 H SER 9 - HA ARG 66 far 0 71 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 2030 from cnoeabs.peaks (7.68, 3.46, 59.73 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 69 + HA ARG 66 OK 100 100 100 100 3.6-4.1 6921=100, 2188/8454=89...(10) H LEU 51 - HA ARG 66 far 0 98 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 2031 from cnoeabs.peaks (1.97, 3.46, 59.73 ppm; 4.34 A): 2 out of 7 assignments used, quality = 1.00: * HB VAL 69 + HA ARG 66 OK 100 100 100 100 5.0-5.6 2175=100, 2.1/8454=92...(11) HB3 LEU 70 + HA ARG 66 OK 32 88 40 89 5.2-7.1 3.1/8421=35...(17) HB2 GLN 27 - HA ARG 66 far 0 100 0 - 7.7-9.2 HB3 GLN 27 - HA ARG 66 far 0 100 0 - 7.8-10.6 HB3 GLU 63 - HA ARG 66 far 0 79 0 - 8.0-8.2 HB2 GLU 54 - HA ARG 66 far 0 96 0 - 8.0-8.8 HB2 GLN 72 - HA ARG 66 far 0 92 0 - 10.0-11.2 Violated in 20 structures by 0.63 A. Peak 2032 from cnoeabs.peaks (3.67, 1.59, 29.68 ppm; 4.22 A): 3 out of 7 assignments used, quality = 1.00: * HA GLU 63 + HB2 ARG 66 OK 99 100 100 99 4.2-5.2 1964/1.8=89...(12) HA LEU 55 + HB2 ARG 66 OK 69 70 100 99 4.3-5.7 3.0/1673=34, 2042/1.8=26...(35) HA LEU 55 + HB3 LYS 58 OK 35 37 100 94 3.4-5.4 9564/3.0=47, 9563/3.0=29...(21) HB3 PHE 79 - HG13 ILE 77 far 0 77 0 - 6.8-8.7 HA GLU 63 - HB3 LYS 58 far 0 64 0 - 8.4-10.6 HB3 SER 9 - HB2 ARG 66 far 0 85 0 - 9.9-11.8 HA GLN 50 - HB2 ARG 66 far 0 85 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 2033 from cnoeabs.peaks (7.83, 1.59, 29.68 ppm; 3.80 A): 1 out of 6 assignments used, quality = 1.00: * H ARG 66 + HB2 ARG 66 OK 100 100 100 100 2.7-3.6 3.9=90, 6860/1.8=87...(15) H ALA 47 - HG13 ILE 77 far 0 59 0 - 6.2-8.2 H ARG 66 - HB3 LYS 58 far 0 64 0 - 8.2-9.7 HE22 GLN 49 - HB2 ARG 66 far 0 100 0 - 9.6-12.4 H THR 37 - HB2 ARG 66 far 0 98 0 - 9.6-10.6 H THR 37 - HB3 LYS 58 far 0 60 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 2034 from cnoeabs.peaks (3.46, 1.59, 29.68 ppm; 4.00 A): 1 out of 7 assignments used, quality = 1.00: * HA ARG 66 + HB2 ARG 66 OK 100 100 100 100 2.2-2.5 3.0=100 HB3 TRP 80 - HG13 ILE 77 poor 18 71 25 - 5.0-7.6 HA LEU 51 - HB2 ARG 66 far 0 98 0 - 6.6-8.4 HA ARG 66 - HB3 LYS 58 far 0 64 0 - 7.9-9.5 HA GLN 49 - HB2 ARG 66 far 0 100 0 - 8.7-11.1 HA LEU 51 - HB3 LYS 58 far 0 60 0 - 9.8-11.5 HA GLN 49 - HG13 ILE 77 far 0 78 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 2035 from cnoeabs.peaks (1.59, 1.59, 29.68 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ARG 66 + HB2 ARG 66 OK 100 100 - 100 HG13 ILE 77 + HG13 ILE 77 OK 71 71 - 100 HB3 LYS 58 + HB3 LYS 58 OK 35 35 - 100 Peak 2036 from cnoeabs.peaks (1.71, 1.59, 29.68 ppm; 3.25 A): 2 out of 9 assignments used, quality = 1.00: * HB3 ARG 66 + HB2 ARG 66 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 55 + HB2 ARG 66 OK 78 79 100 99 3.3-4.6 3.0/1673=21, 2024/3.0=19...(52) HG12 ILE 23 - HG13 ILE 77 far 0 77 0 - 5.2-6.1 HB3 ARG 66 - HB3 LYS 58 far 0 64 0 - 6.1-9.7 HB VAL 25 - HB2 ARG 66 far 0 100 0 - 6.8-7.9 HG LEU 55 - HB3 LYS 58 far 0 44 0 - 6.9-8.6 HB3 LEU 36 - HB3 LYS 58 far 0 40 0 - 8.2-9.1 HB3 LEU 36 - HB2 ARG 66 far 0 73 0 - 8.6-9.7 HB VAL 25 - HB3 LYS 58 far 0 63 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 2037 from cnoeabs.peaks (1.29, 1.59, 29.68 ppm; 4.29 A): 4 out of 7 assignments used, quality = 1.00: * HG2 ARG 66 + HB2 ARG 66 OK 100 100 100 100 2.5-3.0 2.9=100 HB ILE 61 + HB2 ARG 66 OK 80 94 85 100 4.2-6.5 ~9713=44, ~9711=42...(26) HG2 LYS 58 + HB3 LYS 58 OK 62 62 100 100 2.8-3.0 3.0=100 HB ILE 61 + HB3 LYS 58 OK 56 56 100 100 2.0-4.2 6800/9618=41, ~9547=40...(29) HG2 LYS 58 - HB2 ARG 66 far 0 99 0 - 7.1-10.3 HG2 ARG 66 - HB3 LYS 58 far 0 64 0 - 7.4-10.4 HB2 LYS 13 - HG13 ILE 77 far 0 70 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 2038 from cnoeabs.peaks (1.13, 1.59, 29.68 ppm; 4.92 A): 2 out of 12 assignments used, quality = 1.00: * HG3 ARG 66 + HB2 ARG 66 OK 100 100 100 100 2.3-3.0 2.9=100 QD1 LEU 36 + HB3 LYS 58 OK 56 56 100 100 4.3-5.3 10873/3.6=81...(15) HB2 LEU 51 - HB2 ARG 66 poor 16 81 20 - 5.3-9.2 HG LEU 51 - HB2 ARG 66 poor 12 91 30 44 5.3-8.8 9409/2232=17...(8) HG3 ARG 66 - HB3 LYS 58 far 6 64 10 - 6.3-10.7 HB VAL 14 - HG13 ILE 77 far 0 76 0 - 6.5-8.3 HD3 LYS 52 - HB2 ARG 66 far 0 84 0 - 6.7-10.1 QD1 LEU 36 - HB2 ARG 66 far 0 94 0 - 6.7-8.2 HB2 LEU 51 - HG13 ILE 77 far 0 56 0 - 7.7-10.0 QG2 THR 5 - HB3 LYS 58 far 0 64 0 - 8.2-16.3 HG LEU 51 - HG13 ILE 77 far 0 65 0 - 8.3-9.8 QG2 THR 5 - HB2 ARG 66 far 0 100 0 - 9.3-17.8 Violated in 0 structures by 0.00 A. Peak 2041 from cnoeabs.peaks (8.54, 1.59, 29.68 ppm; 4.71 A): 3 out of 6 assignments used, quality = 1.00: * H ILE 67 + HB2 ARG 66 OK 100 100 100 100 3.8-4.2 4.7=100 H GLU 56 + HB2 ARG 66 OK 99 100 100 99 3.9-5.2 2051/1.8=40, ~9525=35...(20) H GLU 56 + HB3 LYS 58 OK 40 64 75 84 5.6-7.6 9577/3.7=58...(10) H VAL 14 - HG13 ILE 77 far 0 78 0 - 8.5-10.0 H ILE 28 - HB2 ARG 66 far 0 91 0 - 9.4-11.0 H ILE 67 - HB3 LYS 58 far 0 64 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 2042 from cnoeabs.peaks (3.67, 1.71, 29.68 ppm; 4.20 A): 2 out of 3 assignments used, quality = 1.00: * HA GLU 63 + HB3 ARG 66 OK 100 100 100 100 3.7-4.7 1964=100, 6851/6860=62...(15) HA LEU 55 + HB3 ARG 66 OK 52 70 75 99 4.6-6.8 3.0/2045=34, 2032/1.8=26...(32) HB3 SER 9 - HB3 ARG 66 far 0 85 0 - 9.9-12.6 Violated in 1 structures by 0.01 A. Peak 2043 from cnoeabs.peaks (7.83, 1.71, 29.68 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 66 + HB3 ARG 66 OK 100 100 100 100 2.3-3.6 6860=100, 2033/1.8=73...(17) HE22 GLN 49 - HB3 ARG 66 far 0 100 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 2044 from cnoeabs.peaks (3.46, 1.71, 29.68 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 66 + HB3 ARG 66 OK 100 100 100 100 2.4-2.9 3.0=100 HA LEU 51 - HB3 ARG 66 far 0 98 0 - 6.8-10.0 HA GLN 49 - HB3 ARG 66 far 0 100 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 2045 from cnoeabs.peaks (1.59, 1.71, 29.68 ppm; 3.08 A): 3 out of 8 assignments used, quality = 1.00: * HB2 ARG 66 + HB3 ARG 66 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 55 + HB3 ARG 66 OK 90 96 95 99 2.3-5.0 2023/3.0=20, ~1673=17...(57) HG13 ILE 67 + HB3 ARG 66 OK 23 99 25 92 4.4-6.0 2124/6875=38...(21) QB ALA 62 - HB3 ARG 66 far 0 98 0 - 4.8-6.7 HB2 LEU 70 - HB3 ARG 66 far 0 95 0 - 5.8-9.0 HB3 LYS 58 - HB3 ARG 66 far 0 65 0 - 6.1-9.7 HD2 LYS 58 - HB3 ARG 66 far 0 73 0 - 6.2-10.8 HG LEU 36 - HB3 ARG 66 far 0 88 0 - 7.1-10.9 Violated in 0 structures by 0.00 A. Peak 2046 from cnoeabs.peaks (1.71, 1.71, 29.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 66 + HB3 ARG 66 OK 100 100 - 100 Peak 2047 from cnoeabs.peaks (1.29, 1.71, 29.68 ppm; 4.51 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 66 + HB3 ARG 66 OK 100 100 100 100 2.3-3.0 2.9=100 HB ILE 61 + HB3 ARG 66 OK 70 94 75 100 3.7-7.4 2.1/8370=49, ~9713=48...(26) HG2 LYS 58 - HB3 ARG 66 far 0 99 0 - 7.4-11.1 Violated in 0 structures by 0.00 A. Peak 2048 from cnoeabs.peaks (1.13, 1.71, 29.68 ppm; 4.57 A): 1 out of 6 assignments used, quality = 1.00: * HG3 ARG 66 + HB3 ARG 66 OK 100 100 100 100 2.4-3.0 2.9=100 HG LEU 51 - HB3 ARG 66 far 9 91 10 - 6.0-9.6 HB2 LEU 51 - HB3 ARG 66 far 8 81 10 - 5.7-10.8 HD3 LYS 52 - HB3 ARG 66 far 4 84 5 - 6.0-10.1 QD1 LEU 36 - HB3 ARG 66 far 0 94 0 - 6.6-9.7 QG2 THR 5 - HB3 ARG 66 far 0 100 0 - 7.9-18.2 Violated in 0 structures by 0.00 A. Peak 2050 from cnoeabs.peaks (2.90, 1.71, 29.68 ppm; 5.26 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 66 + HB3 ARG 66 OK 100 100 100 100 2.5-3.5 3.4=100 Violated in 0 structures by 0.00 A. Peak 2051 from cnoeabs.peaks (8.54, 1.71, 29.68 ppm; 4.08 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 67 + HB3 ARG 66 OK 100 100 100 100 2.9-4.1 6875=100, 6865/6860=70...(22) H GLU 56 + HB3 ARG 66 OK 77 100 80 97 4.6-5.8 6717/1.8=29, 6719=26...(18) H ILE 28 - HB3 ARG 66 far 0 91 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 2052 from cnoeabs.peaks (7.83, 1.29, 28.16 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 66 + HG2 ARG 66 OK 100 100 100 100 1.9-2.8 4.6=89, 6860/2.9=85...(13) Violated in 0 structures by 0.00 A. Peak 2053 from cnoeabs.peaks (3.46, 1.29, 28.16 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 66 + HG2 ARG 66 OK 100 100 100 100 3.6-4.0 3.8=100 HA LEU 51 - HG2 ARG 66 far 0 98 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 2054 from cnoeabs.peaks (1.59, 1.29, 28.16 ppm; 3.13 A): 3 out of 8 assignments used, quality = 1.00: * HB2 ARG 66 + HG2 ARG 66 OK 100 100 100 100 2.5-3.0 2.9=100 HG13 ILE 67 + HG2 ARG 66 OK 95 99 100 96 2.3-4.3 2.1/11166=64, ~8428=33...(18) HB2 LEU 55 + HG2 ARG 66 OK 24 96 25 98 4.4-5.7 1.8/11165=30...(52) QB ALA 62 - HG2 ARG 66 far 0 98 0 - 4.7-5.7 HB2 LEU 70 - HG2 ARG 66 far 0 95 0 - 6.7-8.7 HB3 LYS 58 - HG2 ARG 66 far 0 65 0 - 7.4-10.4 HD2 LYS 58 - HG2 ARG 66 far 0 73 0 - 7.9-11.8 HG LEU 36 - HG2 ARG 66 far 0 88 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 2055 from cnoeabs.peaks (1.71, 1.29, 28.16 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 66 + HG2 ARG 66 OK 100 100 100 100 2.3-3.0 2.9=100 HG LEU 55 - HG2 ARG 66 far 0 79 0 - 6.0-7.1 HB VAL 25 - HG2 ARG 66 far 0 100 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 2056 from cnoeabs.peaks (1.29, 1.29, 28.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 66 + HG2 ARG 66 OK 100 100 - 100 Peak 2057 from cnoeabs.peaks (1.13, 1.29, 28.16 ppm; 3.04 A): 1 out of 6 assignments used, quality = 1.00: * HG3 ARG 66 + HG2 ARG 66 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 51 - HG2 ARG 66 far 0 91 0 - 7.8-11.2 HD3 LYS 52 - HG2 ARG 66 far 0 84 0 - 8.0-10.3 QD1 LEU 36 - HG2 ARG 66 far 0 94 0 - 8.1-9.8 QG2 THR 5 - HG2 ARG 66 far 0 100 0 - 8.2-16.7 HB2 LEU 51 - HG2 ARG 66 far 0 81 0 - 8.2-11.6 Violated in 0 structures by 0.00 A. Peak 2058 from cnoeabs.peaks (2.79, 1.29, 28.16 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: * HD2 ARG 66 + HG2 ARG 66 OK 100 100 100 100 2.3-3.0 2.8=100 HB2 PHE 10 - HG2 ARG 66 far 0 85 0 - 7.0-8.1 HE3 LYS 52 - HG2 ARG 66 far 0 99 0 - 7.1-9.2 Violated in 0 structures by 0.00 A. Peak 2059 from cnoeabs.peaks (2.90, 1.29, 28.16 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 66 + HG2 ARG 66 OK 100 100 100 100 2.4-3.0 2.8=100 Violated in 0 structures by 0.00 A. Peak 2060 from cnoeabs.peaks (8.54, 1.29, 28.16 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 67 + HG2 ARG 66 OK 100 100 100 100 1.8-3.3 6876=100, 2132/11166=81...(19) H GLU 56 - HG2 ARG 66 far 15 100 15 - 5.5-6.9 Violated in 0 structures by 0.00 A. Peak 2061 from cnoeabs.peaks (7.83, 1.13, 28.16 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 66 + HG3 ARG 66 OK 100 100 100 100 2.0-3.9 4.6=100 HE22 GLN 49 - HG3 ARG 66 far 0 100 0 - 9.2-13.5 Violated in 0 structures by 0.00 A. Peak 2062 from cnoeabs.peaks (3.46, 1.13, 28.16 ppm; 4.00 A): 2 out of 5 assignments used, quality = 1.00: * HA ARG 66 + HG3 ARG 66 OK 100 100 100 100 3.0-3.8 3.8=100 HA ALA 95 + HD3 LYS 98 OK 28 48 65 88 4.0-11.8 10152/3.5=49...(8) HB3 TRP 80 - HD3 LYS 98 far 0 49 0 - 8.2-12.2 HA LEU 51 - HG3 ARG 66 far 0 98 0 - 8.5-10.1 HA GLN 49 - HG3 ARG 66 far 0 100 0 - 9.0-12.2 Violated in 0 structures by 0.00 A. Peak 2063 from cnoeabs.peaks (1.59, 1.13, 28.16 ppm; 3.66 A): 4 out of 9 assignments used, quality = 1.00: * HB2 ARG 66 + HG3 ARG 66 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 LEU 55 + HG3 ARG 66 OK 82 96 85 100 3.3-5.5 3.1/9712=33, 2045/2.9=29...(56) HG13 ILE 67 + HG3 ARG 66 OK 73 99 75 99 2.2-5.4 2.1/8428=72, ~11166=51...(17) QB ALA 62 + HG3 ARG 66 OK 21 98 30 73 4.4-7.0 8393/9713=45...(7) HB2 LEU 70 - HG3 ARG 66 far 0 95 0 - 5.2-9.3 HB3 LYS 58 - HG3 ARG 66 far 0 65 0 - 6.3-10.7 HD2 LYS 58 - HG3 ARG 66 far 0 73 0 - 7.1-11.8 HG LEU 36 - HG3 ARG 66 far 0 88 0 - 8.3-10.9 HB3 LEU 83 - HD3 LYS 98 far 0 34 0 - 8.4-11.5 Violated in 0 structures by 0.00 A. Peak 2064 from cnoeabs.peaks (1.71, 1.13, 28.16 ppm; 4.00 A): 2 out of 6 assignments used, quality = 1.00: * HB3 ARG 66 + HG3 ARG 66 OK 100 100 100 100 2.4-3.0 2.9=100 HG LEU 55 + HG3 ARG 66 OK 35 79 45 100 4.9-6.4 2.1/9712=48, 2036/2.9=33...(50) HB2 GLN 96 - HD3 LYS 98 far 0 53 0 - 6.5-10.3 HB3 LYS 88 - HD3 LYS 98 far 0 41 0 - 7.6-12.4 HB VAL 25 - HG3 ARG 66 far 0 100 0 - 8.8-9.9 HB3 LEU 36 - HG3 ARG 66 far 0 73 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 2065 from cnoeabs.peaks (1.29, 1.13, 28.16 ppm; 3.05 A): 3 out of 6 assignments used, quality = 1.00: * HG2 ARG 66 + HG3 ARG 66 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 98 + HD3 LYS 98 OK 44 47 100 95 2.1-4.0 3.5=66, 3.0/2693=24...(20) HB ILE 61 + HG3 ARG 66 OK 21 94 25 91 3.6-7.4 2.1/9713=46, ~9711=27...(23) QB ALA 93 - HD3 LYS 98 far 0 45 0 - 5.2-11.2 HG3 LYS 88 - HD3 LYS 98 far 0 36 0 - 7.6-12.0 HG2 LYS 58 - HG3 ARG 66 far 0 99 0 - 8.1-11.9 Violated in 0 structures by 0.00 A. Peak 2066 from cnoeabs.peaks (1.13, 1.13, 28.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 66 + HG3 ARG 66 OK 100 100 - 100 HD3 LYS 98 + HD3 LYS 98 OK 47 47 - 100 Peak 2067 from cnoeabs.peaks (2.79, 1.13, 28.16 ppm; 4.31 A): 1 out of 3 assignments used, quality = 1.00: * HD2 ARG 66 + HG3 ARG 66 OK 100 100 100 100 2.2-3.0 2.8=100 HE3 LYS 52 - HG3 ARG 66 far 5 99 5 - 5.7-10.0 HB2 PHE 10 - HG3 ARG 66 far 0 85 0 - 5.8-8.2 Violated in 0 structures by 0.00 A. Peak 2068 from cnoeabs.peaks (2.90, 1.13, 28.16 ppm; 4.06 A): 1 out of 7 assignments used, quality = 1.00: * HD3 ARG 66 + HG3 ARG 66 OK 100 100 100 100 2.3-3.0 2.8=100 HE3 LYS 88 - HD3 LYS 98 far 0 45 0 - 6.4-10.0 HE2 LYS 88 - HD3 LYS 98 far 0 41 0 - 6.8-10.7 HB3 ASP 82 - HD3 LYS 98 far 0 30 0 - 7.5-11.9 HB2 PHE 104 - HD3 LYS 98 far 0 38 0 - 8.6-12.7 HB3 ASN 78 - HD3 LYS 98 far 0 55 0 - 8.7-12.4 HB3 PHE 104 - HD3 LYS 98 far 0 36 0 - 9.3-13.0 Violated in 0 structures by 0.00 A. Peak 2069 from cnoeabs.peaks (8.54, 1.13, 28.16 ppm; 5.12 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 67 + HG3 ARG 66 OK 100 100 100 100 2.1-4.1 6877=100, 6876/1.8=97...(21) H GLU 56 + HG3 ARG 66 OK 100 100 100 100 5.2-6.6 ~9525=47, ~9526=46...(19) H ILE 28 - HG3 ARG 66 far 0 91 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 2072 from cnoeabs.peaks (1.59, 2.79, 42.68 ppm; 4.16 A): 3 out of 8 assignments used, quality = 1.00: * HB2 ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.5-3.6 3.4=100 HB2 LEU 55 + HD2 ARG 66 OK 96 96 100 100 2.6-5.3 1.8/9714=38, 2081/1.8=35...(57) HG13 ILE 67 + HD2 ARG 66 OK 73 99 75 98 3.8-6.2 ~11166=47, ~8428=43...(19) QB ALA 62 - HD2 ARG 66 poor 20 98 20 - 5.1-7.2 HB3 LYS 58 - HD2 ARG 66 far 0 65 0 - 6.1-9.1 HB2 LEU 70 - HD2 ARG 66 far 0 95 0 - 6.6-9.7 HD2 LYS 58 - HD2 ARG 66 far 0 73 0 - 6.8-10.5 HG LEU 36 - HD2 ARG 66 far 0 88 0 - 8.8-11.2 Violated in 0 structures by 0.00 A. Peak 2073 from cnoeabs.peaks (1.71, 2.79, 42.68 ppm; 4.76 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.3-3.8 3.4=100 HG LEU 55 + HD2 ARG 66 OK 67 79 85 100 4.7-6.5 2.1/9715=45, 3.0/9714=38...(47) HB VAL 25 - HD2 ARG 66 far 0 100 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 2074 from cnoeabs.peaks (1.29, 2.79, 42.68 ppm; 4.04 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.3-3.0 2.8=100 HB ILE 61 + HD2 ARG 66 OK 69 94 75 98 3.4-7.0 ~9713=39, ~9711=37...(24) HG2 LYS 58 - HD2 ARG 66 far 0 99 0 - 7.1-11.1 Violated in 0 structures by 0.00 A. Peak 2075 from cnoeabs.peaks (1.13, 2.79, 42.68 ppm; 3.95 A): 1 out of 6 assignments used, quality = 1.00: * HG3 ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.2-3.0 2.8=100 HD3 LYS 52 - HD2 ARG 66 far 0 84 0 - 6.2-9.2 HB2 LEU 51 - HD2 ARG 66 far 0 81 0 - 6.8-11.9 HG LEU 51 - HD2 ARG 66 far 0 91 0 - 7.0-11.3 QD1 LEU 36 - HD2 ARG 66 far 0 94 0 - 7.7-9.8 QG2 THR 5 - HD2 ARG 66 far 0 100 0 - 9.5-18.1 Violated in 0 structures by 0.00 A. Peak 2076 from cnoeabs.peaks (2.79, 2.79, 42.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 66 + HD2 ARG 66 OK 100 100 - 100 Peak 2077 from cnoeabs.peaks (2.90, 2.79, 42.68 ppm; 3.03 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 66 + HD2 ARG 66 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2078 from cnoeabs.peaks (8.54, 2.79, 42.68 ppm; 5.52 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 67 + HD2 ARG 66 OK 100 100 100 100 3.5-5.3 6875/3.4=94, 6876/2.8=92...(19) H GLU 56 + HD2 ARG 66 OK 100 100 100 100 3.3-5.4 3.0/9525=90, ~9526=67...(20) Violated in 0 structures by 0.00 A. Peak 2081 from cnoeabs.peaks (1.59, 2.90, 42.68 ppm; 3.69 A): 3 out of 8 assignments used, quality = 1.00: * HB2 ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.0-2.8 3.4=100 HB2 LEU 55 + HD3 ARG 66 OK 96 96 100 100 2.0-4.3 2045/3.4=26, 3.1/9718=24...(57) HG13 ILE 67 + HD3 ARG 66 OK 47 99 50 95 4.7-7.1 ~11166=35, ~8428=33...(18) HB3 LYS 58 - HD3 ARG 66 far 7 65 10 - 4.8-9.0 QB ALA 62 - HD3 ARG 66 far 0 98 0 - 5.4-7.4 HD2 LYS 58 - HD3 ARG 66 far 0 73 0 - 5.5-9.7 HB2 LEU 70 - HD3 ARG 66 far 0 95 0 - 6.2-9.7 HG LEU 36 - HD3 ARG 66 far 0 88 0 - 7.8-9.8 Violated in 0 structures by 0.00 A. Peak 2082 from cnoeabs.peaks (1.71, 2.90, 42.68 ppm; 4.42 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.5-3.5 3.4=100 HG LEU 55 + HD3 ARG 66 OK 79 79 100 100 3.9-5.9 2.1/9718=40, 2.1/9719=35...(47) HB VAL 25 - HD3 ARG 66 far 0 100 0 - 8.2-9.9 HB3 LEU 36 - HD3 ARG 66 far 0 73 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 2083 from cnoeabs.peaks (1.29, 2.90, 42.68 ppm; 3.61 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.4-3.0 2.8=100 HB ILE 61 + HD3 ARG 66 OK 54 94 60 95 3.2-6.2 ~9713=30, ~9711=29...(24) HG2 LYS 58 - HD3 ARG 66 far 0 99 0 - 6.4-9.8 Violated in 0 structures by 0.00 A. Peak 2084 from cnoeabs.peaks (1.13, 2.90, 42.68 ppm; 3.93 A): 1 out of 5 assignments used, quality = 1.00: * HG3 ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.3-3.0 2.8=100 HG LEU 51 - HD3 ARG 66 far 5 91 5 - 5.4-10.4 HB2 LEU 51 - HD3 ARG 66 far 0 81 0 - 6.3-10.3 QD1 LEU 36 - HD3 ARG 66 far 0 94 0 - 6.4-8.8 HD3 LYS 52 - HD3 ARG 66 far 0 84 0 - 6.4-9.9 Violated in 0 structures by 0.00 A. Peak 2085 from cnoeabs.peaks (2.79, 2.90, 42.68 ppm; 3.07 A): 1 out of 3 assignments used, quality = 1.00: * HD2 ARG 66 + HD3 ARG 66 OK 100 100 100 100 1.8-1.8 1.8=100 HE3 LYS 52 - HD3 ARG 66 far 0 99 0 - 5.2-9.3 HB2 PHE 10 - HD3 ARG 66 far 0 85 0 - 7.1-9.1 Violated in 0 structures by 0.00 A. Peak 2086 from cnoeabs.peaks (2.90, 2.90, 42.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 66 + HD3 ARG 66 OK 100 100 - 100 Peak 2087 from cnoeabs.peaks (8.54, 2.90, 42.68 ppm; 5.44 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 67 + HD3 ARG 66 OK 100 100 100 100 4.5-5.8 6875/3.4=92, 6876/2.8=91...(18) H GLU 56 + HD3 ARG 66 OK 100 100 100 100 3.1-4.5 6725/9522=87...(21) Violated in 0 structures by 0.00 A. Peak 2088 from cnoeabs.peaks (8.54, 3.56, 64.10 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 67 + HA ILE 67 OK 100 100 100 100 2.7-2.9 3.0=100 H GLU 56 - HA ILE 67 far 0 100 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 2089 from cnoeabs.peaks (3.56, 3.56, 64.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 67 + HA ILE 67 OK 100 100 - 100 Peak 2090 from cnoeabs.peaks (1.81, 3.56, 64.10 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 67 + HA ILE 67 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 GLU 56 - HA ILE 67 far 0 91 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 2091 from cnoeabs.peaks (0.90, 3.56, 64.10 ppm; 3.05 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 67 + HA ILE 67 OK 100 100 100 100 2.2-2.4 2109=100, 2114/2133=56...(30) QG1 VAL 69 - HA ILE 67 far 0 99 0 - 5.0-5.8 HG3 LYS 52 - HA ILE 67 far 0 57 0 - 5.2-8.6 Violated in 0 structures by 0.00 A. Peak 2092 from cnoeabs.peaks (1.25, 3.56, 64.10 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 67 + HA ILE 67 OK 100 100 100 100 2.8-3.7 2117=100, 1.8/2125=74...(22) HD2 LYS 52 - HA ILE 67 far 0 100 0 - 7.2-9.2 HB ILE 61 - HA ILE 67 far 0 85 0 - 9.0-11.1 Violated in 19 structures by 0.20 A. Peak 2093 from cnoeabs.peaks (1.60, 3.56, 64.10 ppm; 3.25 A): 3 out of 5 assignments used, quality = 1.00: * HG13 ILE 67 + HA ILE 67 OK 100 100 100 100 2.7-3.5 2125=93, 1.8/2117=68...(23) HB2 LEU 70 + HA ILE 67 OK 96 99 100 97 3.8-4.3 1.8/2098=59...(15) HB2 ARG 66 + HA ILE 67 OK 22 99 25 88 4.5-5.6 ~6875=27, 6874/3.0=27...(18) HB2 LEU 55 - HA ILE 67 far 0 100 0 - 6.2-8.4 QB ALA 62 - HA ILE 67 far 0 90 0 - 7.7-8.2 Violated in 6 structures by 0.01 A. Peak 2094 from cnoeabs.peaks (0.80, 3.56, 64.10 ppm; 3.35 A): 2 out of 6 assignments used, quality = 1.00: * QD1 ILE 67 + HA ILE 67 OK 100 100 100 100 1.9-3.9 2133=100, 2135/2109=69...(30) QG2 VAL 69 + HA ILE 67 OK 74 90 100 82 3.6-4.3 2187/6938=37...(10) HB3 LEU 55 - HA ILE 67 far 0 73 0 - 6.4-8.1 HG2 LYS 52 - HA ILE 67 far 0 99 0 - 6.6-8.9 QD2 LEU 36 - HA ILE 67 far 0 99 0 - 8.5-9.8 QG2 VAL 102 - HA ILE 67 far 0 61 0 - 9.7-10.7 Violated in 1 structures by 0.01 A. Peak 2095 from cnoeabs.peaks (7.59, 3.56, 64.10 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 68 + HA ILE 67 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2096 from cnoeabs.peaks (8.17, 3.56, 64.10 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 70 + HA ILE 67 OK 100 100 100 100 3.2-3.6 6938=100, 2214/2098=49...(14) H PHE 10 - HA ILE 67 far 0 100 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 2097 from cnoeabs.peaks (1.61, 3.56, 64.10 ppm; 3.25 A): 3 out of 5 assignments used, quality = 1.00: HG13 ILE 67 + HA ILE 67 OK 99 99 100 100 2.7-3.5 2125=93, 1.8/2117=68...(23) * HB2 LEU 70 + HA ILE 67 OK 97 100 100 97 3.8-4.3 1.8/2098=59...(15) HB2 ARG 66 + HA ILE 67 OK 21 95 25 88 4.5-5.6 ~6875=27, 6884/3.0=26...(18) HB2 LEU 55 - HA ILE 67 far 0 100 0 - 6.2-8.4 QB ALA 62 - HA ILE 67 far 0 77 0 - 7.7-8.2 Violated in 6 structures by 0.01 A. Peak 2098 from cnoeabs.peaks (1.95, 3.56, 64.10 ppm; 3.64 A): 1 out of 4 assignments used, quality = 0.99: * HB3 LEU 70 + HA ILE 67 OK 99 100 100 99 2.2-3.1 2213=65, 2214/6938=43...(19) HB VAL 69 - HA ILE 67 far 0 88 0 - 6.7-7.3 HB3 GLU 63 - HA ILE 67 far 0 100 0 - 7.1-7.5 HB2 GLU 56 - HA ILE 67 far 0 68 0 - 7.9-10.1 Violated in 0 structures by 0.00 A. Peak 2099 from cnoeabs.peaks (3.99, 1.81, 37.34 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 64 + HB ILE 67 OK 100 100 100 100 2.4-2.8 1998=100, 8402/2.1=62...(22) Violated in 0 structures by 0.00 A. Peak 2100 from cnoeabs.peaks (8.54, 1.81, 37.34 ppm; 3.22 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 67 + HB ILE 67 OK 100 100 100 100 2.4-2.8 6881=100, 6882/2.1=61...(23) H GLU 56 - HB ILE 67 far 0 100 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 2101 from cnoeabs.peaks (3.56, 1.81, 37.34 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 67 + HB ILE 67 OK 100 100 100 100 3.0-3.0 3.0=100 HA GLU 56 - HB ILE 67 far 0 94 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 2102 from cnoeabs.peaks (1.81, 1.81, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 67 + HB ILE 67 OK 100 100 - 100 Peak 2103 from cnoeabs.peaks (0.90, 1.81, 37.34 ppm; 2.90 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 67 + HB ILE 67 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 69 - HB ILE 67 far 0 99 0 - 5.7-6.4 HG3 LYS 52 - HB ILE 67 far 0 57 0 - 8.1-11.3 Violated in 0 structures by 0.00 A. Peak 2104 from cnoeabs.peaks (1.25, 1.81, 37.34 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 67 + HB ILE 67 OK 100 100 100 100 2.4-3.0 3.0=100 HB ILE 61 - HB ILE 67 far 0 85 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 2105 from cnoeabs.peaks (1.60, 1.81, 37.34 ppm; 3.30 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 67 + HB ILE 67 OK 100 100 100 100 2.3-2.6 3.0=100 HB2 ARG 66 - HB ILE 67 far 0 99 0 - 6.2-6.8 QB ALA 62 - HB ILE 67 far 0 90 0 - 6.4-7.0 HB2 LEU 70 - HB ILE 67 far 0 99 0 - 6.6-7.1 HB2 LEU 55 - HB ILE 67 far 0 100 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 2106 from cnoeabs.peaks (0.80, 1.81, 37.34 ppm; 3.24 A): 1 out of 6 assignments used, quality = 1.00: * QD1 ILE 67 + HB ILE 67 OK 100 100 100 100 2.3-3.2 3.2=100 QG2 VAL 69 - HB ILE 67 far 0 90 0 - 5.6-6.1 HB3 LEU 55 - HB ILE 67 far 0 73 0 - 8.1-9.4 QD2 LEU 36 - HB ILE 67 far 0 99 0 - 9.6-10.7 HG2 LYS 52 - HB ILE 67 far 0 99 0 - 9.6-11.7 QG2 VAL 6 - HB ILE 67 far 0 63 0 - 9.9-16.1 Violated in 0 structures by 0.00 A. Peak 2107 from cnoeabs.peaks (7.59, 1.81, 37.34 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 68 + HB ILE 67 OK 100 100 100 100 2.4-2.7 6895=100, 2115/2.1=69...(14) Violated in 0 structures by 0.00 A. Peak 2108 from cnoeabs.peaks (8.54, 0.90, 17.00 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 67 + QG2 ILE 67 OK 100 100 100 100 3.7-3.8 6882=100, 6881/2.1=73...(25) H GLU 56 - QG2 ILE 67 far 0 100 0 - 8.7-9.8 Violated in 20 structures by 0.39 A. Peak 2109 from cnoeabs.peaks (3.56, 0.90, 17.00 ppm; 2.97 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 67 + QG2 ILE 67 OK 100 100 100 100 2.2-2.4 2091=92, 2133/2135=53...(30) HA THR 74 - QG2 ILE 67 far 0 94 0 - 8.6-9.2 HA GLU 56 - QG2 ILE 67 far 0 94 0 - 8.7-10.0 HA TRP 48 - QG2 ILE 67 far 0 94 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 2110 from cnoeabs.peaks (1.81, 0.90, 17.00 ppm; 2.71 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 67 + QG2 ILE 67 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 GLU 56 - QG2 ILE 67 far 0 91 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 2111 from cnoeabs.peaks (0.90, 0.90, 17.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 67 + QG2 ILE 67 OK 100 100 - 100 Peak 2112 from cnoeabs.peaks (1.25, 0.90, 17.00 ppm; 3.00 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 67 + QG2 ILE 67 OK 100 100 100 100 2.0-2.4 2119=96, 2.1/2135=76...(25) HD2 LYS 52 - QG2 ILE 67 far 0 100 0 - 7.4-9.2 HB ILE 61 - QG2 ILE 67 far 0 85 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 2113 from cnoeabs.peaks (1.60, 0.90, 17.00 ppm; 3.04 A): 2 out of 5 assignments used, quality = 1.00: * HG13 ILE 67 + QG2 ILE 67 OK 100 100 100 100 3.1-3.2 2127=97, 2.1/2135=78...(25) HB2 LEU 70 + QG2 ILE 67 OK 65 99 70 94 4.0-4.8 6961/9742=23...(29) HB2 ARG 66 - QG2 ILE 67 far 0 99 0 - 6.1-6.8 QB ALA 62 - QG2 ILE 67 far 0 90 0 - 7.1-7.4 HB2 LEU 55 - QG2 ILE 67 far 0 100 0 - 7.5-9.2 Violated in 20 structures by 0.04 A. Peak 2114 from cnoeabs.peaks (0.80, 0.90, 17.00 ppm; 2.40 A): 1 out of 7 assignments used, quality = 1.00: * QD1 ILE 67 + QG2 ILE 67 OK 100 100 100 100 2.0-2.5 2135=100, 2134/2.1=41...(32) QG2 VAL 69 - QG2 ILE 67 far 0 90 0 - 4.8-5.4 HG2 LYS 52 - QG2 ILE 67 far 0 99 0 - 7.1-9.3 HB3 LEU 55 - QG2 ILE 67 far 0 73 0 - 7.6-9.0 QG2 VAL 102 - QG2 ILE 67 far 0 61 0 - 8.6-9.3 QD2 LEU 36 - QG2 ILE 67 far 0 99 0 - 9.0-10.0 QG2 VAL 6 - QG2 ILE 67 far 0 63 0 - 9.9-15.1 Violated in 7 structures by 0.02 A. Peak 2115 from cnoeabs.peaks (7.59, 0.90, 17.00 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 68 + QG2 ILE 67 OK 100 100 100 100 3.1-3.6 6895/2.1=75, 4.3=55...(15) Violated in 7 structures by 0.01 A. Peak 2116 from cnoeabs.peaks (8.54, 1.25, 28.69 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 67 + HG12 ILE 67 OK 100 100 100 100 3.5-3.7 6883=96, 2124/1.8=74...(20) H GLU 56 - HG12 ILE 67 far 0 100 0 - 9.4-10.7 Violated in 20 structures by 0.30 A. Peak 2117 from cnoeabs.peaks (3.56, 1.25, 28.69 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 67 + HG12 ILE 67 OK 100 100 100 100 2.8-3.7 2092=90, 2125/1.8=70...(22) HA GLU 56 - HG12 ILE 67 far 0 94 0 - 8.6-10.3 Violated in 19 structures by 0.31 A. Peak 2118 from cnoeabs.peaks (1.81, 1.25, 28.69 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 67 + HG12 ILE 67 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLU 56 - HG12 ILE 67 far 0 91 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 2119 from cnoeabs.peaks (0.90, 1.25, 28.69 ppm; 3.04 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 67 + HG12 ILE 67 OK 100 100 100 100 2.0-2.4 2112=100, 2135/2.1=78...(25) HG3 LYS 52 - HG12 ILE 67 far 0 57 0 - 6.8-10.7 QG1 VAL 69 - HG12 ILE 67 far 0 99 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 2120 from cnoeabs.peaks (1.25, 1.25, 28.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 67 + HG12 ILE 67 OK 100 100 - 100 Peak 2121 from cnoeabs.peaks (1.60, 1.25, 28.69 ppm; 2.53 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 67 + HG12 ILE 67 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 70 - HG12 ILE 67 far 0 99 0 - 5.9-7.5 HB2 ARG 66 - HG12 ILE 67 far 0 99 0 - 6.0-7.2 QB ALA 62 - HG12 ILE 67 far 0 90 0 - 6.8-7.8 HB2 LEU 55 - HG12 ILE 67 far 0 100 0 - 7.9-10.1 Violated in 0 structures by 0.00 A. Peak 2122 from cnoeabs.peaks (0.80, 1.25, 28.69 ppm; 2.77 A): 1 out of 4 assignments used, quality = 1.00: * QD1 ILE 67 + HG12 ILE 67 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 69 - HG12 ILE 67 far 0 90 0 - 6.5-7.3 HB3 LEU 55 - HG12 ILE 67 far 0 73 0 - 8.1-9.8 HG2 LYS 52 - HG12 ILE 67 far 0 99 0 - 8.5-11.2 Violated in 0 structures by 0.00 A. Peak 2123 from cnoeabs.peaks (7.59, 1.25, 28.69 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 68 + HG12 ILE 67 OK 100 100 100 100 4.8-5.0 6897=95, 6898/1.8=93...(12) Violated in 20 structures by 0.42 A. Peak 2124 from cnoeabs.peaks (8.54, 1.60, 28.69 ppm; 3.22 A): 1 out of 9 assignments used, quality = 1.00: * H ILE 67 + HG13 ILE 67 OK 100 100 100 100 2.1-2.4 2116/1.8=66, 2132/2.1=62...(28) H GLU 56 - HD2 LYS 58 far 4 84 5 - 4.6-8.0 H ASP 46 - HB2 GLN 50 far 0 62 0 - 6.1-8.4 H GLU 56 - HG13 ILE 67 far 0 100 0 - 7.9-9.9 H SER 9 - HD2 LYS 31 far 0 53 0 - 8.7-13.6 H GLU 56 - HB2 GLN 50 far 0 81 0 - 8.8-9.9 H ILE 28 - HD2 LYS 58 far 0 71 0 - 9.2-11.9 H SER 9 - HD3 LYS 31 far 0 53 0 - 9.8-14.1 H ILE 67 - HD2 LYS 58 far 0 84 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 2125 from cnoeabs.peaks (3.56, 1.60, 28.69 ppm; 3.33 A): 1 out of 5 assignments used, quality = 1.00: * HA ILE 67 + HG13 ILE 67 OK 100 100 100 100 2.7-3.5 2117/1.8=71, 2133/2.1=70...(23) HA GLU 56 - HD2 LYS 58 far 0 75 0 - 5.3-8.2 HB3 TRP 60 - HD2 LYS 58 far 0 79 0 - 6.3-8.7 HA TRP 48 - HB2 GLN 50 far 0 72 0 - 6.7-7.4 HA GLU 56 - HG13 ILE 67 far 0 94 0 - 7.3-9.3 Violated in 8 structures by 0.06 A. Peak 2126 from cnoeabs.peaks (1.81, 1.60, 28.69 ppm; 3.13 A): 1 out of 6 assignments used, quality = 1.00: * HB ILE 67 + HG13 ILE 67 OK 100 100 100 100 2.3-2.6 3.0=100 HB VAL 29 - HD3 LYS 31 far 0 84 0 - 5.9-10.8 HB VAL 29 - HD2 LYS 31 far 0 84 0 - 6.2-11.1 HB3 GLU 56 - HD2 LYS 58 far 0 71 0 - 6.9-9.9 HB ILE 23 - HB2 GLN 50 far 0 42 0 - 8.0-10.3 HB3 GLU 56 - HG13 ILE 67 far 0 91 0 - 8.3-10.5 Violated in 0 structures by 0.00 A. Peak 2127 from cnoeabs.peaks (0.90, 1.60, 28.69 ppm; 3.07 A): 1 out of 7 assignments used, quality = 1.00: * QG2 ILE 67 + HG13 ILE 67 OK 100 100 100 100 3.1-3.2 3.2=89, 2135/2.1=79...(25) QG1 VAL 69 - HG13 ILE 67 far 0 99 0 - 6.5-7.0 HG3 LYS 52 - HG13 ILE 67 far 0 57 0 - 7.0-10.3 HG3 LYS 52 - HB2 GLN 50 far 0 41 0 - 7.4-9.3 QG1 VAL 69 - HD2 LYS 58 far 0 82 0 - 8.0-10.5 QG1 VAL 69 - HB2 GLN 50 far 0 80 0 - 9.8-12.0 HG3 LYS 52 - HD2 LYS 58 far 0 42 0 - 9.9-13.6 Violated in 20 structures by 0.09 A. Peak 2128 from cnoeabs.peaks (1.25, 1.60, 28.69 ppm; 2.48 A): 2 out of 7 assignments used, quality = 1.00: * HG12 ILE 67 + HG13 ILE 67 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 58 + HD2 LYS 58 OK 50 53 100 94 2.3-3.0 3.0=60, 1.8/1809=29...(20) HB ILE 61 - HD2 LYS 58 far 7 66 10 - 3.5-6.3 HG13 ILE 23 - HB2 GLN 50 far 0 71 0 - 7.4-8.6 HD2 LYS 52 - HB2 GLN 50 far 0 82 0 - 7.6-9.0 HB ILE 61 - HG13 ILE 67 far 0 85 0 - 7.6-10.0 HD2 LYS 52 - HG13 ILE 67 far 0 100 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 2129 from cnoeabs.peaks (1.60, 1.60, 28.69 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG13 ILE 67 + HG13 ILE 67 OK 100 100 - 100 HD2 LYS 58 + HD2 LYS 58 OK 69 69 - 100 HD2 LYS 31 + HD2 LYS 31 OK 64 64 - 100 HD3 LYS 31 + HD3 LYS 31 OK 64 64 - 100 HB2 GLN 50 + HB2 GLN 50 OK 61 61 - 100 Peak 2130 from cnoeabs.peaks (0.80, 1.60, 28.69 ppm; 2.75 A): 2 out of 23 assignments used, quality = 1.00: * QD1 ILE 67 + HG13 ILE 67 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 36 + HD2 LYS 58 OK 24 81 30 99 3.0-5.7 2.1/10871=41...(27) HB3 LEU 55 - HD2 LYS 58 far 0 55 0 - 4.6-7.7 QG2 VAL 69 - HG13 ILE 67 far 0 90 0 - 5.8-6.7 QG2 ILE 28 - HD2 LYS 31 far 0 73 0 - 6.0-9.8 HG2 LYS 52 - HB2 GLN 50 far 0 80 0 - 6.6-7.7 HB3 LEU 55 - HG13 ILE 67 far 0 73 0 - 6.6-8.5 QG2 ILE 28 - HD3 LYS 31 far 0 73 0 - 6.7-10.0 QG2 VAL 6 - HD2 LYS 31 far 0 47 0 - 7.8-13.0 QG2 VAL 69 - HD2 LYS 58 far 0 70 0 - 7.9-10.3 QG2 VAL 69 - HB2 GLN 50 far 0 68 0 - 8.0-9.8 QG2 VAL 6 - HD2 LYS 58 far 0 47 0 - 8.0-12.7 QD1 LEU 109 - HD3 LYS 31 far 0 42 0 - 8.0-27.0 QG2 VAL 6 - HD3 LYS 31 far 0 47 0 - 8.0-14.3 QD2 LEU 36 - HB2 GLN 50 far 0 79 0 - 8.1-10.6 QG2 ILE 23 - HB2 GLN 50 far 0 82 0 - 8.2-9.4 HG2 LYS 52 - HG13 ILE 67 far 0 99 0 - 8.7-11.0 HB3 LEU 55 - HB2 GLN 50 far 0 53 0 - 9.0-11.5 QD2 LEU 36 - HG13 ILE 67 far 0 99 0 - 9.1-10.4 QD1 LEU 109 - HD2 LYS 31 far 0 42 0 - 9.2-27.6 QD1 ILE 67 - HD2 LYS 58 far 0 84 0 - 9.3-13.1 QD1 ILE 11 - HD3 LYS 31 far 0 50 0 - 9.7-13.3 QG2 VAL 6 - HG13 ILE 67 far 0 63 0 - 9.7-15.7 Violated in 0 structures by 0.00 A. Peak 2131 from cnoeabs.peaks (7.59, 1.60, 28.69 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 68 + HG13 ILE 67 OK 100 100 100 100 3.9-4.3 6898=100, 6895/3.0=80...(13) H GLN 49 - HB2 GLN 50 far 0 65 0 - 5.9-6.4 Violated in 2 structures by 0.00 A. Peak 2132 from cnoeabs.peaks (8.54, 0.80, 12.36 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 67 + QD1 ILE 67 OK 100 100 100 100 1.9-3.6 2124/2.1=67, 2116/2.1=64...(32) H GLU 56 - QD1 ILE 67 far 0 100 0 - 5.9-9.0 Violated in 6 structures by 0.04 A. Peak 2133 from cnoeabs.peaks (3.56, 0.80, 12.36 ppm; 3.11 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 67 + QD1 ILE 67 OK 100 100 100 100 1.9-3.9 2109/2114=61...(30) HA GLU 56 - QD1 ILE 67 far 0 94 0 - 5.6-8.2 HA TRP 48 - QD1 ILE 67 far 0 94 0 - 8.3-11.5 HA THR 74 - QD1 ILE 67 far 0 94 0 - 9.5-11.9 Violated in 1 structures by 0.04 A. Peak 2134 from cnoeabs.peaks (1.81, 0.80, 12.36 ppm; 2.89 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 67 + QD1 ILE 67 OK 100 100 100 100 2.3-3.2 2.1/2114=72, 3.2=72...(24) HB3 GLU 56 - QD1 ILE 67 far 0 91 0 - 6.2-9.2 Violated in 19 structures by 0.29 A. Peak 2135 from cnoeabs.peaks (0.90, 0.80, 12.36 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 67 + QD1 ILE 67 OK 100 100 100 100 2.0-2.5 2114=100, 2.1/2134=41...(32) HG3 LYS 52 - QD1 ILE 67 far 0 57 0 - 4.4-7.6 QG1 VAL 69 - QD1 ILE 67 far 0 99 0 - 5.3-6.7 Violated in 7 structures by 0.02 A. Peak 2136 from cnoeabs.peaks (1.25, 0.80, 12.36 ppm; 2.57 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 67 + QD1 ILE 67 OK 100 100 100 100 2.1-2.1 2.1=100 HD2 LYS 52 - QD1 ILE 67 far 0 100 0 - 6.1-9.4 HB ILE 61 - QD1 ILE 67 far 0 85 0 - 6.7-8.9 HG2 LYS 58 - QD1 ILE 67 far 0 71 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 2137 from cnoeabs.peaks (1.60, 0.80, 12.36 ppm; 2.56 A): 2 out of 6 assignments used, quality = 1.00: * HG13 ILE 67 + QD1 ILE 67 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ARG 66 + QD1 ILE 67 OK 32 99 40 81 3.8-5.8 2.9/11166=34...(20) HB2 LEU 70 - QD1 ILE 67 far 5 99 5 - 4.0-6.9 HB2 LEU 55 - QD1 ILE 67 far 0 100 0 - 4.9-7.7 QB ALA 62 - QD1 ILE 67 far 0 90 0 - 5.4-6.9 HD2 LYS 58 - QD1 ILE 67 far 0 88 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 2138 from cnoeabs.peaks (0.80, 0.80, 12.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 67 + QD1 ILE 67 OK 100 100 - 100 Peak 2139 from cnoeabs.peaks (7.59, 0.80, 12.36 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 68 + QD1 ILE 67 OK 100 100 100 100 4.1-4.7 2115/2135=81...(15) H GLN 49 - QD1 ILE 67 far 0 87 0 - 9.2-12.7 Violated in 16 structures by 0.24 A. Peak 2140 from cnoeabs.peaks (7.59, 4.51, 56.73 ppm; 3.12 A): 2 out of 2 assignments used, quality = 1.00: * H ASN 68 + HA ASN 68 OK 100 100 100 100 2.7-2.8 3.0=100 H ASN 68 + HA ASP 65 OK 31 40 100 78 3.8-4.2 6890=32, 6891/3.6=31...(12) Violated in 0 structures by 0.00 A. Peak 2141 from cnoeabs.peaks (4.51, 4.51, 56.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 68 + HA ASN 68 OK 100 100 - 100 Peak 2142 from cnoeabs.peaks (3.00, 4.51, 56.73 ppm; 2.59 A): 3 out of 4 assignments used, quality = 1.00: * HB2 ASN 68 + HA ASN 68 OK 93 100 100 93 2.2-3.0 3.0=63, 1.8/2152=25...(19) HB3 ASN 68 + HA ASN 68 OK 93 100 100 93 2.4-3.0 3.0=63, 1.8/2152=25...(16) HB3 ASN 68 + HA ASP 65 OK 20 40 85 59 3.0-5.9 2158=15, 8445/3.0=12...(11) HB2 ASN 68 - HA ASP 65 far 4 40 10 - 3.2-4.8 Violated in 0 structures by 0.00 A. Peak 2143 from cnoeabs.peaks (3.00, 4.51, 56.73 ppm; 2.59 A): 3 out of 4 assignments used, quality = 1.00: HB2 ASN 68 + HA ASN 68 OK 93 100 100 93 2.2-3.0 3.0=63, 1.8/2152=25...(19) * HB3 ASN 68 + HA ASN 68 OK 93 100 100 93 2.4-3.0 3.0=63, 1.8/2152=25...(16) HB3 ASN 68 + HA ASP 65 OK 20 40 85 59 3.0-5.9 2158=15, 8445/3.0=12...(11) HB2 ASN 68 - HA ASP 65 far 4 40 10 - 3.2-4.8 Violated in 0 structures by 0.00 A. Peak 2144 from cnoeabs.peaks (7.05, 4.51, 56.73 ppm; 4.33 A): 4 out of 8 assignments used, quality = 1.00: * HD21 ASN 68 + HA ASN 68 OK 100 100 100 100 3.5-4.9 4.4=92, 1.7/2145=64...(15) HE22 GLN 72 + HA ASN 68 OK 74 100 100 74 3.5-5.5 7014/6986=33...(7) QD PHE 10 + HA ASP 65 OK 30 37 100 82 3.4-4.2 10728/3.0=39...(12) HD21 ASN 68 + HA ASP 65 OK 21 40 70 74 2.4-6.8 1.7/6915=29, 6909=21...(8) QD PHE 10 - HA ASN 68 far 0 98 0 - 7.8-8.6 HE22 GLN 72 - HA ASP 65 far 0 39 0 - 8.4-9.3 QE PHE 99 - HA ASN 68 far 0 100 0 - 9.4-12.3 HH2 TRP 48 - HA ASN 68 far 0 90 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 2145 from cnoeabs.peaks (7.99, 4.51, 56.73 ppm; 3.99 A): 2 out of 2 assignments used, quality = 1.00: * HD22 ASN 68 + HA ASN 68 OK 100 100 100 100 2.1-4.2 4.4=72, 6914/3.0=57...(13) HD22 ASN 68 + HA ASP 65 OK 32 40 100 81 2.7-5.4 6915=33, 9775/4.6=32...(9) Violated in 1 structures by 0.00 A. Peak 2146 from cnoeabs.peaks (7.68, 4.51, 56.73 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 69 + HA ASN 68 OK 100 100 100 100 3.6-3.6 3.6=100 H VAL 69 - HA ASP 65 poor 19 40 65 72 4.5-5.7 6920=26, 6905/6890=22...(12) Violated in 0 structures by 0.00 A. Peak 2147 from cnoeabs.peaks (8.94, 4.51, 56.73 ppm; 4.04 A): 1 out of 4 assignments used, quality = 1.00: * H ASN 71 + HA ASN 68 OK 100 100 100 100 3.3-3.6 6956=100, 6967/2148=74...(12) H ILE 11 - HA ASP 65 far 0 27 0 - 7.4-8.6 H ASN 71 - HA ASP 65 far 0 40 0 - 8.0-8.6 H ILE 11 - HA ASN 68 far 0 81 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 2148 from cnoeabs.peaks (2.94, 4.51, 56.73 ppm; 2.95 A): 1 out of 2 assignments used, quality = 0.94: * HB2 ASN 71 + HA ASN 68 OK 94 100 100 94 2.4-3.3 1.8/2149=55, 2255=45...(9) HB2 ASN 71 - HA ASP 65 far 0 40 0 - 8.1-9.5 Violated in 1 structures by 0.02 A. Peak 2149 from cnoeabs.peaks (3.11, 4.51, 56.73 ppm; 3.36 A): 1 out of 2 assignments used, quality = 0.99: * HB3 ASN 71 + HA ASN 68 OK 99 100 100 99 2.5-4.2 1.8/2148=82, 2263=43...(9) HB3 ASN 71 - HA ASP 65 far 0 40 0 - 8.4-9.9 Violated in 18 structures by 0.27 A. Peak 2150 from cnoeabs.peaks (4.55, 3.00, 38.47 ppm; 2.82 A): 4 out of 6 assignments used, quality = 0.96: HA ASP 65 + HB3 ASN 68 OK 67 100 85 79 3.0-5.9 2009=22, 2009/1.8=17...(12) HA ASN 68 + HB2 ASN 68 OK 59 61 100 97 2.2-3.0 3.0=82, 3.0/6902=24...(18) HA ASN 68 + HB3 ASN 68 OK 59 61 100 97 2.4-3.0 3.0=82, 3.0/6902=24...(17) * HA ASP 65 + HB2 ASN 68 OK 30 100 40 74 3.2-4.8 2009=21, 2010/1.8=18...(12) HA ILE 11 - HB2 ASN 68 far 0 88 0 - 5.7-7.9 HA ILE 11 - HB3 ASN 68 far 0 88 0 - 6.0-7.1 Violated in 0 structures by 0.00 A. Peak 2151 from cnoeabs.peaks (7.59, 3.00, 38.47 ppm; 2.71 A): 2 out of 2 assignments used, quality = 1.00: H ASN 68 + HB3 ASN 68 OK 96 100 100 96 2.1-3.6 6902=50, 6901/1.8=34...(20) * H ASN 68 + HB2 ASN 68 OK 95 100 100 95 2.4-3.1 6902=50, 6902/1.8=35...(19) Violated in 0 structures by 0.00 A. Peak 2152 from cnoeabs.peaks (4.51, 3.00, 38.47 ppm; 2.72 A): 3 out of 4 assignments used, quality = 1.00: * HA ASN 68 + HB2 ASN 68 OK 96 100 100 96 2.2-3.0 3.0=73, 2143/1.8=31...(19) HA ASN 68 + HB3 ASN 68 OK 96 100 100 96 2.4-3.0 3.0=73, 2143/1.8=31...(17) HA ASP 65 + HB3 ASN 68 OK 33 61 85 63 3.0-5.9 3.0/8445=14, 3.0/9779=14...(11) HA ASP 65 - HB2 ASN 68 poor 12 61 20 - 3.2-4.8 Violated in 0 structures by 0.00 A. Peak 2153 from cnoeabs.peaks (3.00, 3.00, 38.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 ASN 68 + HB3 ASN 68 OK 100 100 - 100 * HB2 ASN 68 + HB2 ASN 68 OK 100 100 - 100 Peak 2154 from cnoeabs.peaks (3.00, 3.00, 38.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 ASN 68 + HB3 ASN 68 OK 100 100 - 100 HB2 ASN 68 + HB2 ASN 68 OK 100 100 - 100 Reference assignment not found: HB3 ASN 68 - HB2 ASN 68 Peak 2155 from cnoeabs.peaks (7.05, 3.00, 38.47 ppm; 3.58 A): 3 out of 6 assignments used, quality = 1.00: HD21 ASN 68 + HB3 ASN 68 OK 100 100 100 100 3.5-4.1 3.5=100 * HD21 ASN 68 + HB2 ASN 68 OK 100 100 100 100 3.5-4.1 3.5=100 HE22 GLN 72 + HB2 ASN 68 OK 46 100 85 55 4.6-6.3 9870/9804=19...(6) HE22 GLN 72 - HB3 ASN 68 far 15 100 15 - 3.4-6.1 QD PHE 10 - HB3 ASN 68 far 0 98 0 - 5.1-7.2 QD PHE 10 - HB2 ASN 68 far 0 98 0 - 5.3-7.5 Violated in 0 structures by 0.00 A. Peak 2156 from cnoeabs.peaks (7.99, 3.00, 38.47 ppm; 3.21 A): 2 out of 2 assignments used, quality = 1.00: HD22 ASN 68 + HB3 ASN 68 OK 99 100 100 99 2.2-3.5 3.5=76, 6917/1.8=40...(13) * HD22 ASN 68 + HB2 ASN 68 OK 99 100 100 99 2.3-3.5 3.5=76, 6917/1.8=40...(13) Violated in 0 structures by 0.00 A. Peak 2157 from cnoeabs.peaks (7.68, 3.00, 38.47 ppm; 3.06 A): 2 out of 2 assignments used, quality = 1.00: H VAL 69 + HB3 ASN 68 OK 97 100 100 97 2.5-3.4 6926=50, 6905/3.8=36...(14) * H VAL 69 + HB2 ASN 68 OK 96 100 100 96 2.1-4.0 6926=50, 6905/3.8=36...(15) Violated in 0 structures by 0.00 A. Peak 2158 from cnoeabs.peaks (4.55, 3.00, 38.47 ppm; 2.82 A): 4 out of 6 assignments used, quality = 0.96: * HA ASP 65 + HB3 ASN 68 OK 67 100 85 79 3.0-5.9 2009=22, 2009/1.8=17...(12) HA ASN 68 + HB2 ASN 68 OK 59 61 100 97 2.2-3.0 3.0=82, 3.0/6902=24...(18) HA ASN 68 + HB3 ASN 68 OK 59 61 100 97 2.4-3.0 3.0=82, 3.0/6902=24...(17) HA ASP 65 + HB2 ASN 68 OK 30 100 40 74 3.2-4.8 2009=21, 2010/1.8=18...(12) HA ILE 11 - HB2 ASN 68 far 0 88 0 - 5.7-7.9 HA ILE 11 - HB3 ASN 68 far 0 88 0 - 6.0-7.1 Violated in 0 structures by 0.00 A. Peak 2159 from cnoeabs.peaks (7.59, 3.00, 38.47 ppm; 2.71 A): 2 out of 2 assignments used, quality = 1.00: * H ASN 68 + HB3 ASN 68 OK 96 100 100 96 2.1-3.6 6902=50, 6901/1.8=34...(20) H ASN 68 + HB2 ASN 68 OK 95 100 100 95 2.4-3.1 6902=50, 6902/1.8=35...(19) Violated in 0 structures by 0.00 A. Peak 2160 from cnoeabs.peaks (4.51, 3.00, 38.47 ppm; 2.72 A): 3 out of 4 assignments used, quality = 1.00: HA ASN 68 + HB2 ASN 68 OK 96 100 100 96 2.2-3.0 3.0=73, 2143/1.8=31...(19) * HA ASN 68 + HB3 ASN 68 OK 96 100 100 96 2.4-3.0 3.0=73, 2143/1.8=31...(17) HA ASP 65 + HB3 ASN 68 OK 33 61 85 63 3.0-5.9 3.0/8445=14, 3.0/9779=14...(11) HA ASP 65 - HB2 ASN 68 poor 12 61 20 - 3.2-4.8 Violated in 0 structures by 0.00 A. Peak 2161 from cnoeabs.peaks (3.00, 3.00, 38.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 ASN 68 + HB3 ASN 68 OK 100 100 - 100 HB2 ASN 68 + HB2 ASN 68 OK 100 100 - 100 Reference assignment not found: HB2 ASN 68 - HB3 ASN 68 Peak 2162 from cnoeabs.peaks (3.00, 3.00, 38.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 68 + HB3 ASN 68 OK 100 100 - 100 HB2 ASN 68 + HB2 ASN 68 OK 100 100 - 100 Peak 2163 from cnoeabs.peaks (7.05, 3.00, 38.47 ppm; 3.58 A): 3 out of 6 assignments used, quality = 1.00: * HD21 ASN 68 + HB3 ASN 68 OK 100 100 100 100 3.5-4.1 3.5=100 HD21 ASN 68 + HB2 ASN 68 OK 100 100 100 100 3.5-4.1 3.5=100 HE22 GLN 72 + HB2 ASN 68 OK 46 100 85 55 4.6-6.3 9870/9804=19...(6) HE22 GLN 72 - HB3 ASN 68 far 15 100 15 - 3.4-6.1 QD PHE 10 - HB3 ASN 68 far 0 98 0 - 5.1-7.2 QD PHE 10 - HB2 ASN 68 far 0 98 0 - 5.3-7.5 Violated in 0 structures by 0.00 A. Peak 2164 from cnoeabs.peaks (7.99, 3.00, 38.47 ppm; 3.21 A): 2 out of 2 assignments used, quality = 1.00: * HD22 ASN 68 + HB3 ASN 68 OK 99 100 100 99 2.2-3.5 3.5=76, 6917/1.8=40...(13) HD22 ASN 68 + HB2 ASN 68 OK 99 100 100 99 2.3-3.5 3.5=76, 6917/1.8=40...(13) Violated in 0 structures by 0.00 A. Peak 2165 from cnoeabs.peaks (7.68, 3.00, 38.47 ppm; 3.06 A): 2 out of 2 assignments used, quality = 1.00: * H VAL 69 + HB3 ASN 68 OK 97 100 100 97 2.5-3.4 6926=50, 6905/3.8=36...(14) H VAL 69 + HB2 ASN 68 OK 96 100 100 96 2.1-4.0 6926=50, 6905/3.8=36...(15) Violated in 0 structures by 0.00 A. Peak 2166 from cnoeabs.peaks (7.68, 3.86, 65.82 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 69 + HA VAL 69 OK 100 100 100 100 2.7-2.8 3.0=100 H LEU 51 - HA VAL 69 far 0 98 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 2167 from cnoeabs.peaks (3.86, 3.86, 65.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 69 + HA VAL 69 OK 100 100 - 100 Peak 2168 from cnoeabs.peaks (1.97, 3.86, 65.82 ppm; 3.33 A): 1 out of 7 assignments used, quality = 1.00: * HB VAL 69 + HA VAL 69 OK 100 100 100 100 2.3-2.4 3.0=100 HB2 GLN 72 - HA VAL 69 far 14 92 15 - 4.5-5.1 HB3 GLU 101 - HA VAL 69 far 0 85 0 - 5.2-6.7 HB3 LEU 70 - HA VAL 69 far 0 88 0 - 5.7-6.0 HG2 PRO 100 - HA VAL 69 far 0 99 0 - 7.2-11.3 HG3 PRO 100 - HA VAL 69 far 0 99 0 - 8.0-13.0 HB3 PRO 100 - HA VAL 69 far 0 88 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 2169 from cnoeabs.peaks (0.78, 3.86, 65.82 ppm; 3.29 A): 1 out of 9 assignments used, quality = 1.00: * QG2 VAL 69 + HA VAL 69 OK 100 100 100 100 3.1-3.2 3.2=100 QD1 ILE 23 - HA VAL 69 far 0 85 0 - 6.4-7.1 QD2 LEU 36 - HA VAL 69 far 0 99 0 - 7.0-8.0 QG2 ILE 23 - HA VAL 69 far 0 87 0 - 7.3-8.1 QD1 ILE 67 - HA VAL 69 far 0 90 0 - 7.4-8.7 QD1 ILE 11 - HA VAL 69 far 0 98 0 - 7.5-8.0 HB3 LEU 55 - HA VAL 69 far 0 99 0 - 8.8-9.4 HG2 LYS 52 - HA VAL 69 far 0 97 0 - 9.1-11.7 QG2 ILE 28 - HA VAL 69 far 0 100 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 2170 from cnoeabs.peaks (0.89, 3.86, 65.82 ppm; 3.15 A): 1 out of 5 assignments used, quality = 1.00: * QG1 VAL 69 + HA VAL 69 OK 100 100 100 100 2.4-2.7 2189=100, 2.1/2183=67...(20) QD1 LEU 51 - HA VAL 69 far 0 68 0 - 5.2-7.7 QG1 VAL 103 - HA VAL 69 far 0 91 0 - 6.3-9.3 QG2 VAL 103 - HA VAL 69 far 0 100 0 - 6.3-7.8 QG2 ILE 67 - HA VAL 69 far 0 99 0 - 6.4-6.9 Violated in 0 structures by 0.00 A. Peak 2171 from cnoeabs.peaks (8.17, 3.86, 65.82 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 70 + HA VAL 69 OK 100 100 100 100 3.5-3.5 3.6=100 H PHE 10 - HA VAL 69 far 0 100 0 - 7.0-7.7 Violated in 0 structures by 0.00 A. Peak 2172 from cnoeabs.peaks (7.77, 3.86, 65.82 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 72 + HA VAL 69 OK 100 100 100 100 3.6-3.8 6987=100, 7003/7022=62...(17) HD22 ASN 71 - HA VAL 69 far 0 90 0 - 7.1-7.6 H VAL 102 - HA VAL 69 far 0 100 0 - 7.3-8.3 Violated in 0 structures by 0.00 A. Peak 2173 from cnoeabs.peaks (1.99, 3.86, 65.82 ppm; 3.33 A): 1 out of 5 assignments used, quality = 0.92: HB VAL 69 + HA VAL 69 OK 92 92 100 100 2.3-2.4 3.0=100 ! HB2 GLN 72 - HA VAL 69 far 15 100 15 - 4.5-5.1 HG2 PRO 100 - HA VAL 69 far 0 77 0 - 7.2-11.3 HG3 PRO 100 - HA VAL 69 far 0 77 0 - 8.0-13.0 HB3 PRO 100 - HA VAL 69 far 0 100 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 2174 from cnoeabs.peaks (2.28, 3.86, 65.82 ppm; 3.60 A): 2 out of 6 assignments used, quality = 1.00: * HB3 GLN 72 + HA VAL 69 OK 100 100 100 100 3.5-4.8 2293=74, 2294/6987=49...(15) HG2 GLN 72 + HA VAL 69 OK 95 96 100 100 2.8-5.0 1.8/9873=59, 9872=55...(17) HG3 GLU 101 - HA VAL 69 far 0 100 0 - 6.9-9.0 HG2 GLU 101 - HA VAL 69 far 0 100 0 - 7.8-9.3 HB2 GLU 75 - HA VAL 69 far 0 99 0 - 8.6-10.7 HB3 GLU 75 - HA VAL 69 far 0 100 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 2175 from cnoeabs.peaks (3.46, 1.97, 31.29 ppm; 4.00 A): 1 out of 7 assignments used, quality = 0.80: * HA ARG 66 + HB VAL 69 OK 80 100 80 99 5.0-5.6 8454/2.1=84, 2031=59...(11) HA LEU 51 - HB VAL 69 far 0 98 0 - 6.6-8.3 HA ARG 66 - HB2 GLN 27 far 0 80 0 - 7.7-9.2 HA ARG 66 - HB3 GLN 27 far 0 80 0 - 7.8-10.6 HA LEU 51 - HB2 GLN 27 far 0 76 0 - 9.9-12.0 HA GLN 49 - HB VAL 69 far 0 100 0 - 9.9-11.5 HA LEU 51 - HB3 GLN 27 far 0 75 0 - 10.0-11.7 Violated in 20 structures by 1.33 A. Peak 2176 from cnoeabs.peaks (7.68, 1.97, 31.29 ppm; 3.10 A): 1 out of 4 assignments used, quality = 1.00: * H VAL 69 + HB VAL 69 OK 100 100 100 100 3.5-3.6 6931=99, 2188/2.1=70...(13) H LEU 51 - HB VAL 69 far 0 98 0 - 7.7-9.7 H VAL 69 - HB2 GLN 27 far 0 80 0 - 9.7-10.7 H VAL 69 - HB3 GLN 27 far 0 80 0 - 9.8-11.8 Violated in 20 structures by 0.47 A. Peak 2177 from cnoeabs.peaks (3.86, 1.97, 31.29 ppm; 3.30 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 69 + HB VAL 69 OK 100 100 100 100 2.3-2.4 3.0=100 HA ILE 61 - HB2 GLN 27 far 0 46 0 - 6.5-8.5 HA ILE 61 - HB3 GLN 27 far 0 45 0 - 6.8-9.5 HA3 GLY 32 - HB3 GLN 27 far 0 57 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 2178 from cnoeabs.peaks (1.97, 1.97, 31.29 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB VAL 69 + HB VAL 69 OK 100 100 - 100 HB2 GLN 27 + HB2 GLN 27 OK 80 80 - 100 HB3 GLN 27 + HB3 GLN 27 OK 78 78 - 100 Peak 2179 from cnoeabs.peaks (0.78, 1.97, 31.29 ppm; 2.77 A): 3 out of 22 assignments used, quality = 1.00: * QG2 VAL 69 + HB VAL 69 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 36 + HB2 GLN 27 OK 72 77 100 94 2.1-3.0 2.1/8253=25...(32) QD2 LEU 36 + HB3 GLN 27 OK 72 76 100 95 1.9-3.8 2.1/8253=24...(33) QD1 ILE 23 - HB VAL 69 far 0 85 0 - 5.2-6.3 QD2 LEU 36 - HB VAL 69 far 0 99 0 - 5.3-6.5 QD1 ILE 11 - HB3 GLN 27 far 0 74 0 - 5.6-6.8 QD1 ILE 11 - HB2 GLN 27 far 0 75 0 - 5.8-6.9 QG2 ILE 28 - HB3 GLN 27 far 0 79 0 - 6.0-7.0 QG2 ILE 28 - HB2 GLN 27 far 0 80 0 - 6.0-7.1 QG1 VAL 29 - HB2 GLN 27 far 0 59 0 - 6.2-7.3 QG1 VAL 29 - HB3 GLN 27 far 0 59 0 - 6.3-7.1 QG2 ILE 23 - HB VAL 69 far 0 87 0 - 6.6-7.8 QD1 ILE 11 - HB VAL 69 far 0 98 0 - 7.0-7.6 HB3 LEU 55 - HB2 GLN 27 far 0 77 0 - 7.3-9.5 HB3 LEU 55 - HB VAL 69 far 0 99 0 - 7.3-7.9 QD1 ILE 67 - HB VAL 69 far 0 90 0 - 7.5-9.2 QG2 VAL 69 - HB2 GLN 27 far 0 80 0 - 7.5-8.2 QG2 VAL 69 - HB3 GLN 27 far 0 80 0 - 7.6-9.0 HG2 LYS 52 - HB VAL 69 far 0 97 0 - 8.2-10.4 HB3 LEU 55 - HB3 GLN 27 far 0 77 0 - 8.5-10.9 QD2 LEU 109 - HB3 GLN 27 far 0 61 0 - 9.2-23.0 QG2 ILE 28 - HB VAL 69 far 0 100 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 2180 from cnoeabs.peaks (0.89, 1.97, 31.29 ppm; 2.83 A): 1 out of 13 assignments used, quality = 1.00: * QG1 VAL 69 + HB VAL 69 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 51 - HB VAL 69 poor 19 68 40 69 3.5-6.0 ~11169=27, 2186/2.1=13...(15) QG2 VAL 103 - HB VAL 69 far 0 100 0 - 5.8-7.8 QG1 VAL 103 - HB VAL 69 far 0 91 0 - 5.8-8.9 QG1 VAL 69 - HB2 GLN 27 far 0 80 0 - 6.3-6.9 QG1 VAL 69 - HB3 GLN 27 far 0 80 0 - 6.3-7.7 QG2 ILE 67 - HB VAL 69 far 0 99 0 - 7.2-7.8 QD1 LEU 51 - HB2 GLN 27 far 0 47 0 - 7.5-11.0 QD1 LEU 51 - HB3 GLN 27 far 0 47 0 - 7.9-11.5 QG1 VAL 103 - HB3 GLN 27 far 0 66 0 - 8.0-10.4 QG2 VAL 103 - HB3 GLN 27 far 0 79 0 - 8.1-9.3 QG2 VAL 103 - HB2 GLN 27 far 0 80 0 - 8.3-9.6 QG1 VAL 103 - HB2 GLN 27 far 0 67 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 2181 from cnoeabs.peaks (8.17, 1.97, 31.29 ppm; 3.51 A): 1 out of 7 assignments used, quality = 0.99: * H LEU 70 + HB VAL 69 OK 99 100 100 99 3.9-4.1 2187/2.1=67...(13) H PHE 10 - HB2 GLN 27 far 0 80 0 - 5.8-7.3 H PHE 10 - HB3 GLN 27 far 0 80 0 - 5.8-8.2 H VAL 29 - HB3 GLN 27 far 0 66 0 - 6.4-7.3 H VAL 29 - HB2 GLN 27 far 0 67 0 - 6.4-7.4 H PHE 10 - HB VAL 69 far 0 100 0 - 7.0-7.7 H VAL 6 - HB2 GLN 27 far 0 52 0 - 10.0-14.8 Violated in 20 structures by 0.49 A. Peak 2182 from cnoeabs.peaks (7.68, 0.78, 22.09 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 69 + QG2 VAL 69 OK 100 100 100 100 2.4-2.9 6932=89, 2188/2.1=76...(26) H LEU 51 - QG2 VAL 69 far 0 98 0 - 5.5-7.0 Violated in 0 structures by 0.00 A. Peak 2183 from cnoeabs.peaks (3.86, 0.78, 22.09 ppm; 3.01 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 69 + QG2 VAL 69 OK 100 100 100 100 3.1-3.2 3.2=83, 2189/2.1=67...(22) HA ILE 61 - QG2 VAL 69 far 0 65 0 - 7.6-9.0 Violated in 20 structures by 0.16 A. Peak 2184 from cnoeabs.peaks (1.97, 0.78, 22.09 ppm; 2.80 A): 2 out of 10 assignments used, quality = 1.00: * HB VAL 69 + QG2 VAL 69 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 70 + QG2 VAL 69 OK 82 88 100 93 3.4-4.0 2.9/9799=31, 3.1/8577=30...(20) HB2 GLU 54 - QG2 VAL 69 far 0 96 0 - 6.2-6.9 HB2 GLN 72 - QG2 VAL 69 far 0 92 0 - 6.6-7.0 HB2 GLN 27 - QG2 VAL 69 far 0 100 0 - 7.5-8.2 HB3 GLU 101 - QG2 VAL 69 far 0 85 0 - 7.5-8.6 HB3 GLN 27 - QG2 VAL 69 far 0 100 0 - 7.6-9.0 HB3 GLU 63 - QG2 VAL 69 far 0 79 0 - 8.8-9.3 HG2 PRO 100 - QG2 VAL 69 far 0 99 0 - 9.1-12.5 HG3 PRO 100 - QG2 VAL 69 far 0 99 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 2185 from cnoeabs.peaks (0.78, 0.78, 22.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 69 + QG2 VAL 69 OK 100 100 - 100 Peak 2186 from cnoeabs.peaks (0.89, 0.78, 22.09 ppm; 2.40 A): 2 out of 5 assignments used, quality = 1.00: * QG1 VAL 69 + QG2 VAL 69 OK 100 100 100 100 2.0-2.1 2.1=100 QD1 LEU 51 + QG2 VAL 69 OK 24 68 50 71 1.9-5.0 2.1/11169=45...(15) QG2 ILE 67 - QG2 VAL 69 far 0 99 0 - 4.8-5.4 QG2 VAL 103 - QG2 VAL 69 far 0 100 0 - 6.4-8.1 QG1 VAL 103 - QG2 VAL 69 far 0 91 0 - 6.4-9.0 Violated in 0 structures by 0.00 A. Peak 2187 from cnoeabs.peaks (8.17, 0.78, 22.09 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 70 + QG2 VAL 69 OK 100 100 100 100 1.9-2.1 2181/2.1=65, 6944=60...(25) H PHE 10 - QG2 VAL 69 far 0 100 0 - 6.4-7.1 Violated in 0 structures by 0.00 A. Peak 2188 from cnoeabs.peaks (7.68, 0.89, 22.09 ppm; 2.77 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 69 + QG1 VAL 69 OK 100 100 100 100 1.7-2.0 6933=89, 2176/2.1=50...(20) H LEU 51 - QG1 VAL 69 far 0 98 0 - 7.8-9.5 Violated in 0 structures by 0.00 A. Peak 2189 from cnoeabs.peaks (3.86, 0.89, 22.09 ppm; 2.82 A): 1 out of 2 assignments used, quality = 0.99: * HA VAL 69 + QG1 VAL 69 OK 99 100 100 99 2.4-2.7 2170=72, 2183/2.1=55...(19) HA ILE 61 - QG1 VAL 69 far 0 65 0 - 7.3-8.4 Violated in 0 structures by 0.00 A. Peak 2190 from cnoeabs.peaks (1.97, 0.89, 22.09 ppm; 2.76 A): 1 out of 11 assignments used, quality = 1.00: * HB VAL 69 + QG1 VAL 69 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 70 - QG1 VAL 69 far 0 88 0 - 5.4-6.1 HB3 GLU 101 - QG1 VAL 69 far 0 85 0 - 5.9-7.6 HB2 GLN 72 - QG1 VAL 69 far 0 92 0 - 6.0-6.8 HB2 GLN 27 - QG1 VAL 69 far 0 100 0 - 6.3-6.9 HB3 GLN 27 - QG1 VAL 69 far 0 100 0 - 6.3-7.7 HB2 GLU 54 - QG1 VAL 69 far 0 96 0 - 7.4-8.3 HG2 PRO 100 - QG1 VAL 69 far 0 99 0 - 8.0-11.2 HB3 GLU 63 - QG1 VAL 69 far 0 79 0 - 8.6-9.5 HG3 PRO 100 - QG1 VAL 69 far 0 99 0 - 8.8-12.7 HB3 PRO 100 - QG1 VAL 69 far 0 88 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 2191 from cnoeabs.peaks (0.78, 0.89, 22.09 ppm; 2.40 A): 1 out of 10 assignments used, quality = 1.00: * QG2 VAL 69 + QG1 VAL 69 OK 100 100 100 100 2.0-2.1 2.1=100 QD2 LEU 36 - QG1 VAL 69 far 10 99 10 - 3.7-4.7 HB3 LEU 55 - QG1 VAL 69 far 0 99 0 - 5.3-6.2 QD1 ILE 67 - QG1 VAL 69 far 0 90 0 - 5.3-6.7 QD1 ILE 11 - QG1 VAL 69 far 0 98 0 - 5.4-5.9 QD1 ILE 23 - QG1 VAL 69 far 0 85 0 - 6.0-6.9 QG2 ILE 28 - QG1 VAL 69 far 0 100 0 - 6.8-8.1 QG2 ILE 23 - QG1 VAL 69 far 0 87 0 - 7.2-8.2 HG2 LYS 52 - QG1 VAL 69 far 0 97 0 - 7.4-9.6 QG1 VAL 29 - QG1 VAL 69 far 0 82 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 2192 from cnoeabs.peaks (0.89, 0.89, 22.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 69 + QG1 VAL 69 OK 100 100 - 100 Peak 2193 from cnoeabs.peaks (8.17, 0.89, 22.09 ppm; 3.29 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 70 + QG1 VAL 69 OK 100 100 100 100 3.3-3.8 2187/2.1=60, 2181/2.1=59...(20) H PHE 10 + QG1 VAL 69 OK 94 100 100 94 4.1-4.7 3.0/9803=46...(10) H VAL 29 - QG1 VAL 69 far 0 91 0 - 9.2-10.4 Violated in 18 structures by 0.16 A. Peak 2194 from cnoeabs.peaks (8.17, 3.95, 57.67 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 70 + HA LEU 70 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2195 from cnoeabs.peaks (3.95, 3.95, 57.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 70 + HA LEU 70 OK 100 100 - 100 Peak 2196 from cnoeabs.peaks (1.61, 3.95, 57.67 ppm; 3.84 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 70 + HA LEU 70 OK 100 100 100 100 2.3-2.5 2.9=100 HB2 ARG 66 - HA LEU 70 far 0 95 0 - 6.6-8.7 HG13 ILE 77 - HA LEU 70 far 0 71 0 - 7.1-9.2 HB2 LEU 55 - HA LEU 70 far 0 100 0 - 7.5-9.8 HG13 ILE 67 - HA LEU 70 far 0 99 0 - 7.9-8.8 HB2 GLN 50 - HA LEU 70 far 0 93 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 2197 from cnoeabs.peaks (1.95, 3.95, 57.67 ppm; 3.83 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 70 + HA LEU 70 OK 100 100 100 100 3.0-3.0 2.9=100 HB VAL 69 + HA LEU 70 OK 87 88 100 99 4.6-5.0 2.1/9799=72, 2181/3.0=56...(18) HB3 GLU 101 - HA LEU 70 far 0 100 0 - 8.7-10.9 HB2 GLU 54 - HA LEU 70 far 0 99 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 2198 from cnoeabs.peaks (1.43, 3.95, 57.67 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 70 + HA LEU 70 OK 100 100 100 100 2.8-3.5 2.1/2231=88, 4.3=72...(23) HB3 LYS 52 - HA LEU 70 poor 18 73 25 - 4.7-8.1 QB ALA 47 - HA LEU 70 far 0 100 0 - 6.9-7.8 HB ILE 77 - HA LEU 70 far 0 70 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 2199 from cnoeabs.peaks (-0.14, 3.95, 57.67 ppm; 3.18 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 70 + HA LEU 70 OK 100 100 100 100 2.0-2.5 2231=100, 2.1/2198=48...(31) Violated in 0 structures by 0.00 A. Peak 2200 from cnoeabs.peaks (0.42, 3.95, 57.67 ppm; 3.71 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 70 + HA LEU 70 OK 100 100 100 100 3.8-4.0 2.1/2231=86, 4.0=81...(20) QD1 LEU 55 + HA LEU 70 OK 41 99 45 92 4.3-5.7 8566/2231=39...(13) Violated in 16 structures by 0.08 A. Peak 2201 from cnoeabs.peaks (8.94, 3.95, 57.67 ppm; 4.76 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 71 + HA LEU 70 OK 100 100 100 100 3.4-3.5 3.6=100 H ALA 24 - HA LEU 70 far 0 92 0 - 7.9-9.2 H ILE 11 - HA LEU 70 far 0 81 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 2202 from cnoeabs.peaks (8.38, 3.95, 57.67 ppm; 4.22 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 73 + HA LEU 70 OK 100 100 100 100 3.4-3.6 7023=100, 2.9/2327=80...(15) H TRP 48 - HA LEU 70 far 0 71 0 - 7.2-7.9 H ILE 77 - HA LEU 70 far 0 70 0 - 7.8-8.3 H ASP 53 - HA LEU 70 far 0 100 0 - 8.0-9.3 Violated in 0 structures by 0.00 A. Peak 2203 from cnoeabs.peaks (1.52, 3.95, 57.67 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 73 + HA LEU 70 OK 100 100 100 100 2.2-2.5 2327=100, 2.9/7023=45...(17) HG LEU 12 - HA LEU 70 far 0 100 0 - 6.6-7.5 Violated in 0 structures by 0.00 A. Peak 2204 from cnoeabs.peaks (3.56, 1.61, 40.19 ppm; 4.37 A): 2 out of 3 assignments used, quality = 1.00: * HA ILE 67 + HB2 LEU 70 OK 100 100 100 100 3.8-4.3 2098/1.8=93...(17) HA TRP 48 + HB2 LEU 70 OK 58 94 85 73 5.2-6.2 9328/3.1=49...(4) HA THR 74 - HB2 LEU 70 far 0 94 0 - 6.4-7.0 Violated in 0 structures by 0.00 A. Peak 2205 from cnoeabs.peaks (8.17, 1.61, 40.19 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 70 + HB2 LEU 70 OK 100 100 100 100 3.6-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 2206 from cnoeabs.peaks (3.95, 1.61, 40.19 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 70 + HB2 LEU 70 OK 100 100 100 100 2.3-2.5 2.9=100 Violated in 0 structures by 0.00 A. Peak 2207 from cnoeabs.peaks (1.61, 1.61, 40.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 70 + HB2 LEU 70 OK 100 100 - 100 Peak 2208 from cnoeabs.peaks (1.95, 1.61, 40.19 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 70 + HB2 LEU 70 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 69 - HB2 LEU 70 far 0 88 0 - 6.5-6.9 HB2 GLU 56 - HB2 LEU 70 far 0 68 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 2209 from cnoeabs.peaks (1.43, 1.61, 40.19 ppm; 3.96 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 70 + HB2 LEU 70 OK 100 100 100 100 3.0-3.0 2.9=100 HB3 LYS 52 + HB2 LEU 70 OK 33 73 45 99 3.9-7.1 ~8332=32, 2234/3.1=31...(29) QB ALA 47 - HB2 LEU 70 far 0 100 0 - 8.0-8.8 HB ILE 77 - HB2 LEU 70 far 0 70 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 2210 from cnoeabs.peaks (-0.14, 1.61, 40.19 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 70 + HB2 LEU 70 OK 100 100 100 100 2.1-2.5 3.1=100 Violated in 0 structures by 0.00 A. Peak 2211 from cnoeabs.peaks (0.42, 1.61, 40.19 ppm; 3.68 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 70 + HB2 LEU 70 OK 100 100 100 100 2.3-2.6 3.1=100 QD1 LEU 55 + HB2 LEU 70 OK 23 99 25 92 4.7-6.2 8566/3.1=37, 8350/2.9=35...(16) Violated in 0 structures by 0.00 A. Peak 2212 from cnoeabs.peaks (8.94, 1.61, 40.19 ppm; 5.26 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 71 + HB2 LEU 70 OK 100 100 100 100 3.7-4.1 4.6=100 Violated in 0 structures by 0.00 A. Peak 2213 from cnoeabs.peaks (3.56, 1.95, 40.19 ppm; 4.20 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 67 + HB3 LEU 70 OK 100 100 100 100 2.2-3.1 2098=100, 6938/2214=56...(20) HA TRP 48 - HB3 LEU 70 far 0 94 0 - 6.7-7.6 HA THR 74 - HB3 LEU 70 far 0 94 0 - 7.4-8.2 HA GLU 56 - HB3 LEU 70 far 0 94 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 2214 from cnoeabs.peaks (8.17, 1.95, 40.19 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 70 + HB3 LEU 70 OK 100 100 100 100 2.3-2.8 4.0=98, 6947/1.8=89...(17) H PHE 79 - HB ILE 90 far 0 45 0 - 8.9-18.9 Violated in 0 structures by 0.00 A. Peak 2215 from cnoeabs.peaks (3.95, 1.95, 40.19 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 70 + HB3 LEU 70 OK 100 100 100 100 3.0-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2216 from cnoeabs.peaks (1.61, 1.95, 40.19 ppm; 3.62 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 70 + HB3 LEU 70 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 67 - HB3 LEU 70 far 5 99 5 - 5.0-6.1 HB2 ARG 66 - HB3 LEU 70 far 0 95 0 - 5.5-7.5 HB2 LEU 55 - HB3 LEU 70 far 0 100 0 - 6.7-9.8 QB ALA 62 - HB3 LEU 70 far 0 77 0 - 9.5-10.4 HG13 ILE 77 - HB3 LEU 70 far 0 71 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 2217 from cnoeabs.peaks (1.95, 1.95, 40.19 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 70 + HB3 LEU 70 OK 100 100 - 100 HB ILE 90 + HB ILE 90 OK 24 24 - 100 Peak 2218 from cnoeabs.peaks (1.43, 1.95, 40.19 ppm; 3.91 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 70 + HB3 LEU 70 OK 100 100 100 100 2.4-2.6 2.9=100 HB3 LYS 52 + HB3 LEU 70 OK 33 73 45 99 4.7-7.8 2234/3.1=31, ~8332=31...(30) HB2 LYS 88 - HB ILE 90 poor 8 26 30 - 3.7-9.5 QB ALA 47 - HB3 LEU 70 far 0 100 0 - 9.1-9.9 HB ILE 77 - HB3 LEU 70 far 0 70 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 2219 from cnoeabs.peaks (-0.14, 1.95, 40.19 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 70 + HB3 LEU 70 OK 100 100 100 100 3.2-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 2220 from cnoeabs.peaks (0.42, 1.95, 40.19 ppm; 3.60 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 70 + HB3 LEU 70 OK 100 100 100 100 2.1-2.4 3.1=100 QD1 LEU 55 + HB3 LEU 70 OK 41 99 45 92 4.2-5.9 8566/3.1=36, 8350/2.9=34...(18) QD2 LEU 15 - HB ILE 90 far 0 41 0 - 9.1-14.1 Violated in 0 structures by 0.00 A. Peak 2221 from cnoeabs.peaks (8.94, 1.95, 40.19 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 71 + HB3 LEU 70 OK 100 100 100 100 2.7-3.0 4.6=100 Violated in 0 structures by 0.00 A. Peak 2222 from cnoeabs.peaks (8.17, 1.43, 26.43 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 70 + HG LEU 70 OK 100 100 100 100 2.0-2.6 6949=100, 6950/2.1=79...(21) H PHE 10 - HG LEU 70 far 0 100 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 2223 from cnoeabs.peaks (3.95, 1.43, 26.43 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 70 + HG LEU 70 OK 100 100 100 100 2.8-3.5 4.3=100 Violated in 0 structures by 0.00 A. Peak 2224 from cnoeabs.peaks (1.61, 1.43, 26.43 ppm; 3.10 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 70 + HG LEU 70 OK 100 100 100 100 3.0-3.0 2.9=100 HB2 ARG 66 + HG LEU 70 OK 57 95 75 81 3.5-5.6 2232/2.1=15, 9705/2.1=13...(24) HB2 LEU 55 - HG LEU 70 far 0 100 0 - 4.7-7.4 HG13 ILE 67 - HG LEU 70 far 0 99 0 - 4.9-7.0 QB ALA 62 - HG LEU 70 far 0 77 0 - 8.7-9.7 HB2 GLN 50 - HG LEU 70 far 0 93 0 - 9.2-11.7 HG13 ILE 77 - HG LEU 70 far 0 71 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 2225 from cnoeabs.peaks (1.95, 1.43, 26.43 ppm; 4.07 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 70 + HG LEU 70 OK 100 100 100 100 2.4-2.6 2.9=100 HB VAL 69 + HG LEU 70 OK 88 88 100 100 4.6-5.3 2.1/11285=63...(17) HB2 GLU 54 - HG LEU 70 far 0 99 0 - 7.9-10.2 HB2 GLU 56 - HG LEU 70 far 0 68 0 - 8.1-9.5 HB3 GLU 63 - HG LEU 70 far 0 100 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 2226 from cnoeabs.peaks (1.43, 1.43, 26.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 70 + HG LEU 70 OK 100 100 - 100 Peak 2227 from cnoeabs.peaks (-0.14, 1.43, 26.43 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 70 + HG LEU 70 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2228 from cnoeabs.peaks (0.42, 1.43, 26.43 ppm; 3.49 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 70 + HG LEU 70 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 55 + HG LEU 70 OK 97 99 100 98 2.3-3.9 8350=52, 8566/2.1=43...(27) Violated in 0 structures by 0.00 A. Peak 2229 from cnoeabs.peaks (8.94, 1.43, 26.43 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 71 + HG LEU 70 OK 100 100 100 100 3.9-4.6 6959/6949=77, 6963=75...(14) H ILE 11 - HG LEU 70 far 0 81 0 - 8.5-9.7 H ALA 24 - HG LEU 70 far 0 92 0 - 9.2-11.1 Violated in 13 structures by 0.13 A. Peak 2230 from cnoeabs.peaks (8.17, -0.14, 20.06 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 70 + QD2 LEU 70 OK 100 100 100 100 2.6-3.8 6950=100, 6949/2.1=79...(22) HE3 TRP 42 - QD2 LEU 70 far 0 99 0 - 8.2-10.3 H PHE 10 - QD2 LEU 70 far 0 100 0 - 9.0-10.7 Violated in 8 structures by 0.04 A. Peak 2231 from cnoeabs.peaks (3.95, -0.14, 20.06 ppm; 2.96 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 70 + QD2 LEU 70 OK 100 100 100 100 2.0-2.5 2199=81, 2198/2.1=41...(30) Violated in 0 structures by 0.00 A. Peak 2232 from cnoeabs.peaks (1.61, -0.14, 20.06 ppm; 3.29 A): 2 out of 10 assignments used, quality = 1.00: * HB2 LEU 70 + QD2 LEU 70 OK 100 100 100 100 2.1-2.5 3.1=100 HB2 ARG 66 + QD2 LEU 70 OK 34 95 40 89 4.0-5.8 2224/2.1=25, 9705/2.1=15...(26) HB2 LEU 55 - QD2 LEU 70 poor 20 100 20 - 4.2-6.6 HG13 ILE 67 - QD2 LEU 70 far 0 99 0 - 5.8-7.5 HB2 GLN 50 - QD2 LEU 70 far 0 93 0 - 6.4-7.8 HG13 ILE 77 - QD2 LEU 70 far 0 71 0 - 6.9-8.6 QB ALA 62 - QD2 LEU 70 far 0 77 0 - 8.4-9.5 HD2 LYS 58 - QD2 LEU 70 far 0 96 0 - 8.6-11.1 HB ILE 11 - QD2 LEU 70 far 0 85 0 - 9.1-10.1 HB3 LYS 13 - QD2 LEU 70 far 0 100 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 2233 from cnoeabs.peaks (1.95, -0.14, 20.06 ppm; 3.57 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 70 + QD2 LEU 70 OK 100 100 100 100 3.2-3.2 3.1=100 HB VAL 69 + QD2 LEU 70 OK 79 88 90 99 3.7-5.1 2.1/8577=63...(23) HB2 GLU 54 - QD2 LEU 70 far 0 99 0 - 5.8-7.2 HB2 GLU 56 - QD2 LEU 70 far 0 68 0 - 6.1-8.0 HB3 GLU 101 - QD2 LEU 70 far 0 100 0 - 9.1-11.1 HB3 GLU 63 - QD2 LEU 70 far 0 100 0 - 9.1-10.4 HB3 GLN 27 - QD2 LEU 70 far 0 79 0 - 9.7-11.8 HB2 GLN 27 - QD2 LEU 70 far 0 84 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 2234 from cnoeabs.peaks (1.43, -0.14, 20.06 ppm; 2.99 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 70 + QD2 LEU 70 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LYS 52 + QD2 LEU 70 OK 73 73 100 99 1.8-4.1 3.0/8464=41, 4.0/8327=28...(35) QB ALA 47 - QD2 LEU 70 far 0 100 0 - 5.5-6.5 HB ILE 77 - QD2 LEU 70 far 0 70 0 - 7.4-8.5 QB ALA 57 - QD2 LEU 70 far 0 97 0 - 7.6-8.3 HB2 LEU 36 - QD2 LEU 70 far 0 75 0 - 7.9-10.4 HG3 LYS 58 - QD2 LEU 70 far 0 59 0 - 8.4-11.7 HG13 ILE 11 - QD2 LEU 70 far 0 100 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 2235 from cnoeabs.peaks (-0.14, -0.14, 20.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 70 + QD2 LEU 70 OK 100 100 - 100 Peak 2236 from cnoeabs.peaks (0.42, -0.14, 20.06 ppm; 2.53 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 70 + QD2 LEU 70 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 55 + QD2 LEU 70 OK 90 99 100 90 2.6-4.0 8566=39, 8350/2.1=22...(32) Violated in 0 structures by 0.00 A. Peak 2237 from cnoeabs.peaks (8.94, -0.14, 20.06 ppm; 4.83 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 71 + QD2 LEU 70 OK 100 100 100 100 4.3-4.9 6964=100, 6965/2.1=87...(18) H ALA 24 - QD2 LEU 70 far 0 92 0 - 7.0-8.0 H ILE 11 - QD2 LEU 70 far 0 81 0 - 7.7-8.9 Violated in 9 structures by 0.01 A. Peak 2238 from cnoeabs.peaks (8.17, 0.42, 25.38 ppm; 3.70 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 70 + QD1 LEU 70 OK 100 100 100 100 3.3-3.7 6949/2.1=81, 6950/2.1=74...(18) H LEU 70 + QD1 LEU 55 OK 84 85 100 99 3.8-4.6 2181/10472=50, 6951=48...(16) H PHE 10 - QD1 LEU 55 far 0 85 0 - 5.9-7.6 H PHE 10 - QD1 LEU 70 far 0 100 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 2239 from cnoeabs.peaks (3.95, 0.42, 25.38 ppm; 3.85 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 70 + QD1 LEU 70 OK 100 100 100 100 3.8-4.0 4.0=91, 2231/2.1=89...(19) HA LEU 70 + QD1 LEU 55 OK 36 85 45 94 4.3-5.7 2231/2236=39...(14) HB THR 33 - QD1 LEU 55 far 0 85 0 - 9.8-12.0 Violated in 5 structures by 0.00 A. Peak 2240 from cnoeabs.peaks (1.61, 0.42, 25.38 ppm; 3.01 A): 6 out of 19 assignments used, quality = 1.00: * HB2 LEU 70 + QD1 LEU 70 OK 99 100 100 99 2.3-2.6 3.1=94, 2.9/2200=26...(13) HB2 LEU 55 + QD1 LEU 55 OK 83 85 100 98 2.1-2.4 3.1=88, 4.0/6706=29...(22) HB2 ARG 66 + QD1 LEU 70 OK 81 95 95 90 2.9-4.7 2224/2.1=22, 2.9/9710=20...(21) HB2 ARG 66 + QD1 LEU 55 OK 75 76 100 99 1.8-2.8 2.9/9712=24, 2036/2.1=23...(51) HG13 ILE 67 + QD1 LEU 70 OK 68 99 75 92 3.8-4.9 2.1/8429=31, 1.8/9754=31...(21) HB2 LEU 55 + QD1 LEU 70 OK 21 100 25 82 3.4-6.6 1.8/1676=21, 3.0/1684=15...(23) HB2 LEU 70 - QD1 LEU 55 far 0 85 0 - 4.7-6.2 HD2 LYS 58 - QD1 LEU 55 far 0 78 0 - 5.3-8.3 HG13 ILE 67 - QD1 LEU 55 far 0 83 0 - 5.3-6.6 QB ALA 62 - QD1 LEU 55 far 0 59 0 - 5.9-7.1 QB ALA 62 - QD1 LEU 70 far 0 77 0 - 7.4-8.0 HB ILE 11 - QD1 LEU 55 far 0 66 0 - 7.5-8.2 HB2 GLN 50 - QD1 LEU 55 far 0 74 0 - 7.5-8.9 HB ILE 28 - QD1 LEU 55 far 0 79 0 - 8.0-10.0 HB2 GLN 50 - QD1 LEU 70 far 0 93 0 - 8.2-9.3 HD2 LYS 58 - QD1 LEU 70 far 0 96 0 - 8.7-11.1 HB3 LYS 13 - QD1 LEU 55 far 0 84 0 - 9.0-10.6 HG13 ILE 77 - QD1 LEU 70 far 0 71 0 - 9.3-10.7 HG13 ILE 77 - QD1 LEU 55 far 0 54 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 2241 from cnoeabs.peaks (1.95, 0.42, 25.38 ppm; 3.27 A): 3 out of 13 assignments used, quality = 1.00: * HB3 LEU 70 + QD1 LEU 70 OK 100 100 100 100 2.1-2.4 3.1=100 HB VAL 69 + QD1 LEU 55 OK 68 69 100 98 3.9-4.1 2.1/8451=74, 10472=62...(20) HB3 LEU 70 + QD1 LEU 55 OK 22 85 30 88 4.2-5.9 3.1/2236=29, 2.9/2228=24...(17) HB2 GLU 54 - QD1 LEU 55 far 0 83 0 - 4.8-5.5 HB2 GLU 56 - QD1 LEU 70 far 0 68 0 - 5.3-6.6 HB2 GLN 27 - QD1 LEU 55 far 0 65 0 - 5.7-7.5 HB2 GLU 56 - QD1 LEU 55 far 0 51 0 - 5.8-6.7 HB VAL 69 - QD1 LEU 70 far 0 88 0 - 5.8-6.3 HB3 GLN 27 - QD1 LEU 55 far 0 60 0 - 5.9-8.3 HB3 GLU 63 - QD1 LEU 70 far 0 100 0 - 6.7-7.9 HB2 GLU 54 - QD1 LEU 70 far 0 99 0 - 6.8-8.6 HB3 GLU 63 - QD1 LEU 55 far 0 84 0 - 7.9-8.5 HB3 GLU 101 - QD1 LEU 55 far 0 85 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 2242 from cnoeabs.peaks (1.43, 0.42, 25.38 ppm; 3.07 A): 3 out of 14 assignments used, quality = 1.00: * HG LEU 70 + QD1 LEU 70 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 70 + QD1 LEU 55 OK 80 85 100 94 2.3-3.9 2.1/2236=35, 2228=33...(23) HB3 LYS 52 + QD1 LEU 70 OK 73 73 100 99 1.8-4.2 2.9/10432=33...(29) HB3 LYS 52 - QD1 LEU 55 poor 14 56 25 - 4.0-6.5 HB2 LEU 36 - QD1 LEU 55 far 0 57 0 - 5.0-7.0 HG3 LYS 58 - QD1 LEU 55 far 0 44 0 - 5.4-8.4 QB ALA 57 - QD1 LEU 55 far 0 79 0 - 6.4-6.7 HG13 ILE 11 - QD1 LEU 55 far 0 84 0 - 6.7-7.9 QB ALA 47 - QD1 LEU 55 far 0 85 0 - 7.5-8.7 QB ALA 57 - QD1 LEU 70 far 0 97 0 - 7.5-8.4 QB ALA 47 - QD1 LEU 70 far 0 100 0 - 7.7-8.4 HG3 LYS 58 - QD1 LEU 70 far 0 59 0 - 7.9-11.7 HB2 LEU 36 - QD1 LEU 70 far 0 75 0 - 9.2-10.9 HB ILE 77 - QD1 LEU 70 far 0 70 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 2243 from cnoeabs.peaks (-0.14, 0.42, 25.38 ppm; 2.79 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 70 + QD1 LEU 70 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 70 + QD1 LEU 55 OK 81 85 100 95 2.6-4.0 2236=47, 2.1/2228=21...(35) Violated in 0 structures by 0.00 A. Peak 2244 from cnoeabs.peaks (0.42, 0.42, 25.38 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 70 + QD1 LEU 70 OK 100 100 - 100 QD1 LEU 55 + QD1 LEU 55 OK 83 83 - 100 Peak 2245 from cnoeabs.peaks (8.94, 0.42, 25.38 ppm; 5.04 A): 3 out of 6 assignments used, quality = 1.00: * H ASN 71 + QD1 LEU 70 OK 100 100 100 100 4.5-4.8 4.9=100 H ASN 71 + QD1 LEU 55 OK 67 85 80 98 5.7-6.6 6959/6951=44...(12) H ILE 11 + QD1 LEU 55 OK 48 62 100 77 4.9-6.0 9796/8451=34...(8) H ALA 24 - QD1 LEU 55 far 0 73 0 - 7.6-8.5 H ILE 11 - QD1 LEU 70 far 0 81 0 - 8.8-9.8 H ALA 24 - QD1 LEU 70 far 0 92 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 2246 from cnoeabs.peaks (8.94, 4.59, 55.63 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 71 + HA ASN 71 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2247 from cnoeabs.peaks (4.59, 4.59, 55.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 71 + HA ASN 71 OK 100 100 - 100 Peak 2248 from cnoeabs.peaks (2.94, 4.59, 55.63 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 71 + HA ASN 71 OK 100 100 100 100 2.8-2.9 3.0=100 HE2 LYS 52 - HA ASN 71 far 0 100 0 - 7.2-10.3 Violated in 0 structures by 0.00 A. Peak 2249 from cnoeabs.peaks (3.11, 4.59, 55.63 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 71 + HA ASN 71 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2250 from cnoeabs.peaks (6.80, 4.59, 55.63 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.99: * HD21 ASN 71 + HA ASN 71 OK 99 100 100 99 4.0-4.3 4.4=99 Violated in 0 structures by 0.00 A. Peak 2252 from cnoeabs.peaks (7.77, 4.59, 55.63 ppm; 3.83 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 72 + HA ASN 71 OK 100 100 100 100 3.5-3.6 3.6=100 HD22 ASN 71 + HA ASN 71 OK 88 90 100 99 3.6-4.2 4.4=64, 1.7/2250=59...(10) Violated in 0 structures by 0.00 A. Peak 2254 from cnoeabs.peaks (4.23, 4.59, 55.63 ppm; 3.33 A): 1 out of 1 assignment used, quality = 0.99: * HB THR 74 + HA ASN 71 OK 99 100 100 99 3.4-3.6 2339=88, 2.1/9854=57...(8) Violated in 20 structures by 0.15 A. Peak 2255 from cnoeabs.peaks (4.51, 2.94, 37.10 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 68 + HB2 ASN 71 OK 100 100 100 100 2.4-3.3 2148=100, 2149/1.8=87...(9) HA ASP 65 - HB2 ASN 71 far 0 61 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 2256 from cnoeabs.peaks (8.94, 2.94, 37.10 ppm; 3.45 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 71 + HB2 ASN 71 OK 100 100 100 100 2.1-3.1 6967=100, 6968/1.8=81...(11) Violated in 0 structures by 0.00 A. Peak 2257 from cnoeabs.peaks (4.59, 2.94, 37.10 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 71 + HB2 ASN 71 OK 100 100 100 100 2.8-2.9 3.0=100 HA ILE 11 - HB2 ASN 71 far 0 85 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 2258 from cnoeabs.peaks (2.94, 2.94, 37.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 71 + HB2 ASN 71 OK 100 100 - 100 Peak 2259 from cnoeabs.peaks (3.11, 2.94, 37.10 ppm; 2.69 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 71 + HB2 ASN 71 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2260 from cnoeabs.peaks (6.80, 2.94, 37.10 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 71 + HB2 ASN 71 OK 100 100 100 100 3.4-3.8 3.5=100 Violated in 0 structures by 0.00 A. Peak 2261 from cnoeabs.peaks (7.79, 2.94, 37.10 ppm; 3.25 A): 2 out of 3 assignments used, quality = 1.00: * HD22 ASN 71 + HB2 ASN 71 OK 97 100 100 97 2.1-3.0 3.5=80, 2269/1.8=36...(9) H GLN 72 + HB2 ASN 71 OK 85 90 100 95 2.9-3.3 6992=70, 6993/1.8=57...(6) H VAL 102 - HB2 ASN 71 far 0 82 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 2262 from cnoeabs.peaks (7.77, 2.94, 37.10 ppm; 3.25 A): 2 out of 3 assignments used, quality = 1.00: * H GLN 72 + HB2 ASN 71 OK 97 100 100 97 2.9-3.3 6992=79, 6993/1.8=64...(6) HD22 ASN 71 + HB2 ASN 71 OK 87 90 100 97 2.1-3.0 3.5=80, 2270/1.8=32...(9) H VAL 102 - HB2 ASN 71 far 0 100 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 2263 from cnoeabs.peaks (4.51, 3.11, 37.10 ppm; 3.65 A): 2 out of 5 assignments used, quality = 1.00: * HA ASN 68 + HB3 ASN 71 OK 100 100 100 100 2.5-4.2 2149=100, 2148/1.8=90...(9) HA LYS 88 + HB3 ASN 87 OK 82 96 100 86 4.3-4.6 3.0/3390=54, ~3383=36...(6) HA GLN 89 - HB3 ASN 87 far 0 97 0 - 5.8-8.4 HA ASP 65 - HB3 ASN 71 far 0 61 0 - 8.4-9.9 HA GLN 19 - HB3 ASN 87 far 0 94 0 - 9.1-14.8 Violated in 5 structures by 0.02 A. Peak 2264 from cnoeabs.peaks (8.94, 3.11, 37.10 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 71 + HB3 ASN 71 OK 100 100 100 100 2.1-3.3 6968=100, 6967/1.8=78...(10) Violated in 0 structures by 0.00 A. Peak 2265 from cnoeabs.peaks (4.59, 3.11, 37.10 ppm; 3.53 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 71 + HB3 ASN 71 OK 100 100 100 100 2.8-2.9 3.0=100 HA ILE 11 - HB3 ASN 71 far 0 85 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 2266 from cnoeabs.peaks (2.94, 3.11, 37.10 ppm; 2.70 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 71 + HB3 ASN 71 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 52 - HB3 ASN 71 far 0 100 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 2267 from cnoeabs.peaks (3.11, 3.11, 37.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 71 + HB3 ASN 71 OK 100 100 - 100 HB3 ASN 87 + HB3 ASN 87 OK 98 98 - 100 Peak 2268 from cnoeabs.peaks (6.80, 3.11, 37.10 ppm; 3.58 A): 2 out of 2 assignments used, quality = 1.00: * HD21 ASN 71 + HB3 ASN 71 OK 100 100 100 100 3.5-4.0 3.5=100 HD21 ASN 87 + HB3 ASN 87 OK 91 91 100 100 3.9-4.0 3.5=100 Violated in 0 structures by 0.00 A. Peak 2269 from cnoeabs.peaks (7.79, 3.11, 37.10 ppm; 3.32 A): 2 out of 3 assignments used, quality = 1.00: * HD22 ASN 71 + HB3 ASN 71 OK 98 100 100 98 2.2-3.3 3.5=86, 2261/1.8=39...(10) H GLN 72 + HB3 ASN 71 OK 87 90 100 97 2.6-3.4 6993=78, 6992/1.8=58...(8) H VAL 102 - HB3 ASN 71 far 0 82 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 2270 from cnoeabs.peaks (7.77, 3.11, 37.10 ppm; 3.32 A): 2 out of 3 assignments used, quality = 1.00: * H GLN 72 + HB3 ASN 71 OK 99 100 100 99 2.6-3.4 6993=87, 6992/1.8=65...(8) HD22 ASN 71 + HB3 ASN 71 OK 88 90 100 98 2.2-3.3 3.5=86, 2262/1.8=34...(10) H VAL 102 - HB3 ASN 71 far 0 100 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 2271 from cnoeabs.peaks (7.77, 4.18, 58.89 ppm; 3.45 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 72 + HA GLN 72 OK 100 100 100 100 2.8-2.9 2.9=100 H VAL 102 - HA GLN 72 far 0 100 0 - 6.6-7.6 HD22 ASN 71 - HA GLN 72 far 0 90 0 - 6.7-7.1 Violated in 0 structures by 0.00 A. Peak 2272 from cnoeabs.peaks (4.18, 4.18, 58.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 72 + HA GLN 72 OK 100 100 - 100 Peak 2273 from cnoeabs.peaks (1.99, 4.18, 58.89 ppm; 3.23 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLN 72 + HA GLN 72 OK 100 100 100 100 2.3-2.6 3.0=100 HG3 PRO 100 - HA GLN 72 far 4 77 5 - 4.4-10.3 HG2 PRO 100 - HA GLN 72 far 0 77 0 - 4.9-8.7 HB3 PRO 100 - HA GLN 72 far 0 100 0 - 6.6-11.2 HB VAL 69 - HA GLN 72 far 0 92 0 - 7.7-7.9 Violated in 0 structures by 0.00 A. Peak 2274 from cnoeabs.peaks (2.28, 4.18, 58.89 ppm; 2.75 A): 3 out of 6 assignments used, quality = 1.00: * HB3 GLN 72 + HA GLN 72 OK 99 100 100 99 2.3-3.0 3.0=77, 3.0/2304=35...(26) HG2 GLN 72 + HA GLN 72 OK 94 96 100 98 2.9-4.1 2304=54, 1.8/2276=48...(24) HB2 GLU 75 + HA GLN 72 OK 63 99 80 80 3.0-4.9 3.0/10922=31...(12) HB3 GLU 75 - HA GLN 72 poor 20 100 20 - 3.0-4.9 HG3 GLU 101 - HA GLN 72 far 0 100 0 - 5.2-6.9 HG2 GLU 101 - HA GLN 72 far 0 100 0 - 6.4-8.4 Violated in 0 structures by 0.00 A. Peak 2275 from cnoeabs.peaks (2.29, 4.18, 58.89 ppm; 2.75 A): 3 out of 6 assignments used, quality = 1.00: * HG2 GLN 72 + HA GLN 72 OK 98 100 100 98 2.9-4.1 2304=56, 1.8/2276=48...(24) HB3 GLN 72 + HA GLN 72 OK 95 96 100 99 2.3-3.0 3.0=77, 3.0/2304=35...(26) HB2 GLU 75 + HA GLN 72 OK 55 87 80 79 3.0-4.9 3.0/10922=31...(12) HB3 GLU 75 - HA GLN 72 poor 18 88 20 - 3.0-4.9 HG3 GLU 101 - HA GLN 72 far 0 99 0 - 5.2-6.9 HG2 GLU 101 - HA GLN 72 far 0 98 0 - 6.4-8.4 Violated in 0 structures by 0.00 A. Peak 2276 from cnoeabs.peaks (2.63, 4.18, 58.89 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 72 + HA GLN 72 OK 100 100 100 100 3.0-3.6 2313=94, 1.8/2304=71...(20) Violated in 19 structures by 0.18 A. Peak 2277 from cnoeabs.peaks (6.96, 4.18, 58.89 ppm; 4.76 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 72 + HA GLN 72 OK 100 100 100 100 5.2-5.9 3.5/2304=81, 3.5/2276=81...(18) HZ PHE 99 - HA GLN 72 far 13 85 15 - 5.4-8.0 Violated in 20 structures by 0.53 A. Peak 2278 from cnoeabs.peaks (7.06, 4.18, 58.89 ppm; 4.79 A): 2 out of 3 assignments used, quality = 1.00: * HE22 GLN 72 + HA GLN 72 OK 100 100 100 100 3.5-4.5 7015=92, 7019/2276=86...(16) QE PHE 99 + HA GLN 72 OK 79 98 100 80 3.8-6.2 9945/9943=28...(11) HD21 ASN 68 - HA GLN 72 far 0 100 0 - 7.5-10.7 Violated in 0 structures by 0.00 A. Peak 2279 from cnoeabs.peaks (8.38, 4.18, 58.89 ppm; 3.88 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 73 + HA GLN 72 OK 100 100 100 100 3.5-3.5 3.6=100 H ILE 77 - HA GLN 72 far 0 70 0 - 6.1-6.8 H VAL 103 - HA GLN 72 far 0 100 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 2280 from cnoeabs.peaks (7.53, 4.18, 58.89 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 75 + HA GLN 72 OK 100 100 100 100 3.3-3.5 7053=99, 7063/10922=60...(12) HD21 ASN 78 - HA GLN 72 far 0 75 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 2281 from cnoeabs.peaks (2.27, 4.18, 58.89 ppm; 2.75 A): 3 out of 6 assignments used, quality = 1.00: HB3 GLN 72 + HA GLN 72 OK 99 99 100 99 2.3-3.0 3.0=77, 3.0/2304=35...(26) HG2 GLN 72 + HA GLN 72 OK 85 87 100 98 2.9-4.1 2304=49, 1.8/2276=48...(24) * HB2 GLU 75 + HA GLN 72 OK 64 100 80 80 3.0-4.9 3.0/10922=31...(12) HB3 GLU 75 - HA GLN 72 poor 20 100 20 - 3.0-4.9 HG3 GLU 101 - HA GLN 72 far 0 98 0 - 5.2-6.9 HG2 GLU 101 - HA GLN 72 far 0 98 0 - 6.4-8.4 Violated in 0 structures by 0.00 A. Peak 2282 from cnoeabs.peaks (2.27, 4.18, 58.89 ppm; 2.75 A): 3 out of 6 assignments used, quality = 1.00: HB3 GLN 72 + HA GLN 72 OK 99 100 100 99 2.3-3.0 3.0=77, 3.0/2304=35...(26) HG2 GLN 72 + HA GLN 72 OK 86 88 100 98 2.9-4.1 2304=49, 1.8/2276=48...(24) HB2 GLU 75 + HA GLN 72 OK 64 100 80 80 3.0-4.9 3.0/10922=31...(12) ! HB3 GLU 75 - HA GLN 72 poor 16 100 20 79 3.0-4.9 3.0/10922=31...(10) HG3 GLU 101 - HA GLN 72 far 0 98 0 - 5.2-6.9 HG2 GLU 101 - HA GLN 72 far 0 99 0 - 6.4-8.4 Violated in 0 structures by 0.00 A. Peak 2283 from cnoeabs.peaks (3.86, 1.99, 29.27 ppm; 3.41 A): 2 out of 5 assignments used, quality = 0.96: HA GLU 94 + HB2 GLU 94 OK 93 93 100 100 2.4-3.0 3.0=100 * HA VAL 69 + HB2 GLN 72 OK 39 100 40 99 4.5-5.1 2293/1.8=56...(14) HA GLU 94 - HG13 ILE 90 far 6 58 10 - 4.3-12.3 HA GLN 81 - HG13 ILE 90 far 0 61 0 - 9.4-17.3 HA ILE 61 - HB2 GLU 54 far 0 37 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 2284 from cnoeabs.peaks (7.77, 1.99, 29.27 ppm; 3.63 A): 2 out of 5 assignments used, quality = 1.00: * H GLN 72 + HB2 GLN 72 OK 100 100 100 100 2.8-3.6 6997=100, 2294/1.8=76...(20) H VAL 102 + HB2 GLN 72 OK 37 100 90 41 4.4-5.3 4.0/9862=20, 7274/1.8=12...(4) HD22 ASN 71 - HB2 GLN 72 far 0 90 0 - 6.9-8.6 H VAL 102 - HG13 ILE 90 far 0 61 0 - 9.1-19.5 H VAL 102 - HB2 GLU 94 far 0 96 0 - 9.4-13.3 Violated in 0 structures by 0.00 A. Peak 2285 from cnoeabs.peaks (4.18, 1.99, 29.27 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 72 + HB2 GLN 72 OK 100 100 100 100 2.3-2.6 3.0=100 HA ALA 57 - HB2 GLU 54 far 0 64 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 2286 from cnoeabs.peaks (1.99, 1.99, 29.27 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 GLN 72 + HB2 GLN 72 OK 100 100 - 100 HB2 GLU 94 + HB2 GLU 94 OK 93 93 - 100 HB2 GLU 54 + HB2 GLU 54 OK 38 38 - 100 HG13 ILE 90 + HG13 ILE 90 OK 31 31 - 100 Peak 2287 from cnoeabs.peaks (2.28, 1.99, 29.27 ppm; 2.58 A): 4 out of 19 assignments used, quality = 1.00: * HB3 GLN 72 + HB2 GLN 72 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 72 + HB2 GLN 72 OK 92 96 100 96 2.2-2.9 3.0=65, 2304/3.0=29...(22) HG3 GLU 94 + HB2 GLU 94 OK 76 79 100 96 2.4-3.0 3.0=63, 1.8/2611=44...(21) HG3 GLU 54 + HB2 GLU 54 OK 57 59 100 97 2.7-3.0 3.0=64, 1649/1.8=53...(18) HG3 GLU 101 - HB2 GLN 72 far 0 100 0 - 4.1-5.7 HG2 GLN 89 - HG13 ILE 90 far 0 38 0 - 4.1-9.2 HG2 GLN 96 - HG13 ILE 90 far 0 57 0 - 4.1-14.9 HB2 GLU 75 - HB2 GLN 72 far 0 99 0 - 4.3-6.5 HB3 GLU 75 - HB2 GLN 72 far 0 100 0 - 4.5-6.4 HG3 GLU 94 - HG13 ILE 90 far 0 46 0 - 4.6-11.5 HG2 GLU 101 - HB2 GLN 72 far 0 100 0 - 5.4-7.1 HG2 GLN 89 - HB2 GLU 94 far 0 67 0 - 5.7-16.3 HG2 GLN 96 - HB2 GLU 94 far 0 92 0 - 6.6-9.1 HB2 GLN 86 - HG13 ILE 90 far 0 57 0 - 7.9-13.3 HB2 GLN 86 - HB2 GLU 94 far 0 92 0 - 8.4-19.2 HG2 GLN 86 - HB2 GLU 94 far 0 95 0 - 8.9-20.9 HG2 GLN 86 - HG13 ILE 90 far 0 60 0 - 9.3-15.0 HB3 GLN 49 - HB2 GLU 54 far 0 47 0 - 9.6-11.8 HG2 GLN 49 - HB2 GLU 54 far 0 56 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 2288 from cnoeabs.peaks (2.29, 1.99, 29.27 ppm; 2.58 A): 3 out of 15 assignments used, quality = 1.00: * HG2 GLN 72 + HB2 GLN 72 OK 96 100 100 96 2.2-2.9 3.0=65, 2304/3.0=30...(22) HB3 GLN 72 + HB2 GLN 72 OK 96 96 100 100 1.8-1.8 1.8=100 HG3 GLU 54 + HB2 GLU 54 OK 39 40 100 96 2.7-3.0 3.0=64, 1649/1.8=40...(17) HG3 GLU 101 - HB2 GLN 72 far 0 99 0 - 4.1-5.7 HG2 GLN 96 - HG13 ILE 90 far 0 41 0 - 4.1-14.9 HB2 GLU 75 - HB2 GLN 72 far 0 87 0 - 4.3-6.5 HB3 GLU 75 - HB2 GLN 72 far 0 88 0 - 4.5-6.4 HG2 GLU 101 - HB2 GLN 72 far 0 98 0 - 5.4-7.1 HG2 GLN 96 - HB2 GLU 94 far 0 72 0 - 6.6-9.1 HB2 GLN 86 - HG13 ILE 90 far 0 41 0 - 7.9-13.3 HB2 GLN 86 - HB2 GLU 94 far 0 72 0 - 8.4-19.2 HG2 GLN 86 - HB2 GLU 94 far 0 94 0 - 8.9-20.9 HG2 GLN 86 - HG13 ILE 90 far 0 59 0 - 9.3-15.0 HG2 GLN 49 - HB2 GLU 54 far 0 66 0 - 9.7-12.6 HB2 ASP 26 - HB2 GLU 54 far 0 48 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 2289 from cnoeabs.peaks (2.63, 1.99, 29.27 ppm; 3.56 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLN 72 + HB2 GLN 72 OK 100 100 100 100 2.7-3.0 3.0=100 HB2 PHE 40 - HB2 GLU 54 far 0 46 0 - 7.9-9.9 HB3 PHE 10 - HB2 GLU 54 far 0 49 0 - 8.2-9.6 HE2 LYS 13 - HB2 GLU 54 far 0 34 0 - 9.3-13.9 HB3 PHE 10 - HB2 GLN 72 far 0 84 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 2291 from cnoeabs.peaks (7.06, 1.99, 29.27 ppm; 4.33 A): 4 out of 8 assignments used, quality = 1.00: * HE22 GLN 72 + HB2 GLN 72 OK 100 100 100 100 1.8-3.5 7016=100, 7019/3.0=82...(13) QE PHE 40 + HB2 GLU 54 OK 66 66 100 100 3.8-5.3 10885/1.8=59...(19) HZ PHE 40 + HB2 GLU 54 OK 46 46 100 100 2.9-4.8 10764/3.0=43...(24) QE PHE 99 + HB2 GLN 72 OK 36 98 80 46 4.7-6.5 2278/3.0=24...(5) HD21 ASN 68 - HB2 GLN 72 far 5 100 5 - 5.8-10.8 QE PHE 99 - HG13 ILE 90 far 3 58 5 - 3.5-14.2 QE PHE 99 - HB2 GLU 94 far 0 93 0 - 6.3-11.8 QD PHE 10 - HB2 GLU 54 far 0 58 0 - 6.8-8.3 Violated in 0 structures by 0.00 A. Peak 2292 from cnoeabs.peaks (8.38, 1.99, 29.27 ppm; 3.81 A): 1 out of 7 assignments used, quality = 1.00: * H ALA 73 + HB2 GLN 72 OK 100 100 100 100 3.5-4.0 7028=82, 7003/6997=67...(18) H ASP 53 - HB2 GLU 54 far 7 66 10 - 4.6-6.3 H VAL 103 - HB2 GLN 72 far 0 100 0 - 6.1-7.6 H ILE 77 - HB2 GLN 72 far 0 70 0 - 6.5-7.8 H ASP 18 - HG13 ILE 90 far 0 51 0 - 6.8-15.9 H TRP 48 - HB2 GLU 54 far 0 40 0 - 9.4-11.8 H VAL 103 - HB2 GLU 94 far 0 95 0 - 9.8-15.4 Violated in 1 structures by 0.01 A. Peak 2293 from cnoeabs.peaks (3.86, 2.28, 29.27 ppm; 3.98 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 69 + HB3 GLN 72 OK 100 100 100 100 3.5-4.8 6987/2294=59...(15) HA VAL 69 - HB2 GLU 75 far 0 88 0 - 8.6-10.7 HA VAL 69 - HB3 GLU 75 far 0 88 0 - 8.7-10.7 Violated in 19 structures by 0.61 A. Peak 2294 from cnoeabs.peaks (7.77, 2.28, 29.27 ppm; 3.54 A): 1 out of 9 assignments used, quality = 1.00: * H GLN 72 + HB3 GLN 72 OK 100 100 100 100 2.6-3.6 6997/1.8=79, 4.0=67...(23) H VAL 102 - HB3 GLN 72 far 10 100 10 - 4.8-6.0 H GLN 72 - HB2 GLU 75 far 0 88 0 - 5.7-7.5 H GLN 72 - HB3 GLU 75 far 0 88 0 - 5.8-7.5 HD22 ASN 71 - HB3 GLN 72 far 0 90 0 - 6.8-8.3 H VAL 102 - HB3 GLU 75 far 0 87 0 - 7.4-9.6 H VAL 102 - HB2 GLU 75 far 0 87 0 - 7.6-9.9 HD22 ASN 71 - HB2 GLU 75 far 0 73 0 - 8.9-10.6 HD22 ASN 71 - HB3 GLU 75 far 0 74 0 - 9.0-10.5 Violated in 1 structures by 0.00 A. Peak 2295 from cnoeabs.peaks (4.18, 2.28, 29.27 ppm; 3.29 A): 3 out of 3 assignments used, quality = 1.00: * HA GLN 72 + HB3 GLN 72 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 72 + HB2 GLU 75 OK 75 88 95 90 3.0-4.9 10922/3.0=45...(12) HA GLN 72 + HB3 GLU 75 OK 63 88 80 89 3.0-4.9 10922/3.0=45...(11) Violated in 0 structures by 0.00 A. Peak 2296 from cnoeabs.peaks (1.99, 2.28, 29.27 ppm; 2.78 A): 1 out of 13 assignments used, quality = 1.00: * HB2 GLN 72 + HB3 GLN 72 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 100 - HB3 GLN 72 far 4 77 5 - 3.5-9.0 HG3 PRO 100 - HB3 GLN 72 far 4 77 5 - 3.6-10.6 HB2 GLN 72 - HB2 GLU 75 far 0 88 0 - 4.3-6.5 HB2 GLN 72 - HB3 GLU 75 far 0 88 0 - 4.5-6.4 HB VAL 69 - HB3 GLN 72 far 0 92 0 - 5.2-6.9 HG3 PRO 100 - HB2 GLU 75 far 0 61 0 - 5.2-11.1 HB3 PRO 100 - HB3 GLN 72 far 0 100 0 - 5.5-10.9 HG3 PRO 100 - HB3 GLU 75 far 0 62 0 - 6.2-11.0 HG2 PRO 100 - HB2 GLU 75 far 0 61 0 - 6.2-10.2 HB3 PRO 100 - HB2 GLU 75 far 0 87 0 - 7.3-12.7 HG2 PRO 100 - HB3 GLU 75 far 0 62 0 - 7.4-10.1 HB3 PRO 100 - HB3 GLU 75 far 0 88 0 - 8.0-12.4 Violated in 0 structures by 0.00 A. Peak 2297 from cnoeabs.peaks (2.28, 2.28, 29.27 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLN 72 + HB3 GLN 72 OK 100 100 - 100 HB3 GLU 75 + HB3 GLU 75 OK 87 87 - 100 HB2 GLU 75 + HB2 GLU 75 OK 86 86 - 100 Peak 2298 from cnoeabs.peaks (2.29, 2.28, 29.27 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 GLN 72 + HB3 GLN 72 OK 96 96 - 100 HB3 GLU 75 + HB3 GLU 75 OK 72 72 - 100 HB2 GLU 75 + HB2 GLU 75 OK 70 70 - 100 Reference assignment not found: HG2 GLN 72 - HB3 GLN 72 Peak 2299 from cnoeabs.peaks (2.63, 2.28, 29.27 ppm; 3.23 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLN 72 + HB3 GLN 72 OK 100 100 100 100 2.6-2.9 3.0=100 HG3 GLN 72 - HB2 GLU 75 far 0 88 0 - 6.1-8.2 HG3 GLN 72 - HB3 GLU 75 far 0 88 0 - 6.3-8.1 HB3 PHE 10 - HB3 GLN 72 far 0 84 0 - 9.4-10.7 HB3 GLN 81 - HB2 GLU 75 far 0 87 0 - 9.5-11.2 HB3 GLN 81 - HB3 GLU 75 far 0 88 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 2300 from cnoeabs.peaks (6.96, 2.28, 29.27 ppm; 4.09 A): 3 out of 6 assignments used, quality = 1.00: * HE21 GLN 72 + HB3 GLN 72 OK 100 100 100 100 3.2-4.4 4.5=73, ~7016=55...(18) HZ PHE 99 + HB3 GLU 75 OK 63 69 95 96 2.5-6.1 ~9945=27, 2.2/10851=24...(18) HZ PHE 99 + HB2 GLU 75 OK 63 69 95 96 2.4-5.7 ~9945=27, 2.2/10851=24...(19) HZ PHE 99 - HB3 GLN 72 far 0 85 0 - 6.1-9.1 HE21 GLN 72 - HB3 GLU 75 far 0 88 0 - 8.1-10.4 HE21 GLN 72 - HB2 GLU 75 far 0 88 0 - 8.2-10.1 Violated in 0 structures by 0.00 A. Peak 2301 from cnoeabs.peaks (7.06, 2.28, 29.27 ppm; 3.78 A): 3 out of 7 assignments used, quality = 1.00: * HE22 GLN 72 + HB3 GLN 72 OK 100 100 100 100 1.8-3.4 7016/1.8=67, 7019/3.0=67...(14) QE PHE 99 + HB3 GLU 75 OK 77 84 100 92 2.1-4.3 10851=28, 10918/1.8=23...(16) QE PHE 99 + HB2 GLU 75 OK 77 83 100 92 2.1-3.9 10851=28, 10918/1.8=23...(16) QE PHE 99 - HB3 GLN 72 far 5 98 5 - 4.4-7.3 HD21 ASN 68 - HB3 GLN 72 far 0 100 0 - 5.5-9.3 HE22 GLN 72 - HB3 GLU 75 far 0 88 0 - 6.6-9.1 HE22 GLN 72 - HB2 GLU 75 far 0 88 0 - 6.6-8.5 Violated in 0 structures by 0.00 A. Peak 2302 from cnoeabs.peaks (8.38, 2.28, 29.27 ppm; 3.86 A): 2 out of 8 assignments used, quality = 1.00: * H ALA 73 + HB3 GLN 72 OK 100 100 100 100 2.5-4.1 2292/1.8=76...(21) H ILE 77 + HB2 GLU 75 OK 33 55 80 77 4.7-6.0 4.4/9963=27, 7089/4.6=26...(13) H ILE 77 - HB3 GLU 75 poor 11 55 20 - 4.8-6.0 H ALA 73 - HB2 GLU 75 far 0 88 0 - 5.4-7.3 H ALA 73 - HB3 GLU 75 far 0 88 0 - 5.6-7.3 H ILE 77 - HB3 GLN 72 far 0 70 0 - 6.5-8.4 H VAL 103 - HB3 GLN 72 far 0 100 0 - 6.5-7.8 H VAL 103 - HB2 GLU 75 far 0 86 0 - 9.4-12.3 Violated in 16 structures by 0.05 A. Peak 2303 from cnoeabs.peaks (7.77, 2.29, 34.45 ppm; 3.44 A): 1 out of 4 assignments used, quality = 1.00: * H GLN 72 + HG2 GLN 72 OK 100 100 100 100 3.3-3.5 7000/1.8=81, 6997/3.0=56...(21) H VAL 102 - HG2 GLN 72 far 0 100 0 - 5.0-5.9 H VAL 102 - HG2 GLN 96 far 0 69 0 - 5.9-12.6 HD22 ASN 71 - HG2 GLN 72 far 0 90 0 - 6.9-8.6 Violated in 2 structures by 0.00 A. Peak 2304 from cnoeabs.peaks (4.18, 2.29, 34.45 ppm; 3.34 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 72 + HG2 GLN 72 OK 100 100 100 100 2.9-4.1 2276/1.8=70, 4.1=54...(25) Violated in 19 structures by 0.70 A. Peak 2305 from cnoeabs.peaks (1.99, 2.29, 34.45 ppm; 3.12 A): 2 out of 14 assignments used, quality = 1.00: * HB2 GLN 72 + HG2 GLN 72 OK 100 100 100 100 2.2-2.9 3.0=100 HB VAL 69 + HG2 GLN 72 OK 73 92 90 89 4.2-7.1 3.0/9872=31, 2314/1.8=29...(18) HG13 ILE 90 - HG2 GLN 96 far 2 36 5 - 4.1-14.9 HB ILE 90 - HG2 GLN 96 far 0 69 0 - 4.8-13.4 HG2 PRO 100 - HG2 GLN 72 far 0 77 0 - 5.1-9.3 HG3 PRO 100 - HG2 GLN 72 far 0 77 0 - 5.9-10.9 HB3 PRO 100 - HG2 GLN 96 far 0 70 0 - 5.9-13.3 HB2 GLU 94 - HG2 GLN 96 far 0 66 0 - 6.6-9.1 HG3 PRO 100 - HG2 GLN 96 far 0 47 0 - 7.8-13.9 HB3 PRO 100 - HG2 GLN 72 far 0 100 0 - 7.8-10.9 HG2 PRO 100 - HG2 GLN 96 far 0 47 0 - 8.5-12.8 HB2 GLU 94 - HG2 GLN 86 far 0 71 0 - 8.9-20.9 HG13 ILE 90 - HG2 GLN 86 far 0 39 0 - 9.3-15.0 HB3 GLN 89 - HG2 GLN 86 far 0 39 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 2306 from cnoeabs.peaks (2.28, 2.29, 34.45 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG2 GLN 72 + HG2 GLN 72 OK 96 96 - 100 HG2 GLN 86 + HG2 GLN 86 OK 73 73 - 100 HG2 GLN 96 + HG2 GLN 96 OK 65 65 - 100 Reference assignment not found: HB3 GLN 72 - HG2 GLN 72 Peak 2307 from cnoeabs.peaks (2.29, 2.29, 34.45 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 GLN 72 + HG2 GLN 72 OK 100 100 - 100 HG2 GLN 86 + HG2 GLN 86 OK 72 72 - 100 HG2 GLN 96 + HG2 GLN 96 OK 48 48 - 100 Peak 2308 from cnoeabs.peaks (2.63, 2.29, 34.45 ppm; 2.72 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLN 72 + HG2 GLN 72 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 13 - HG2 GLN 96 far 0 36 0 - 7.9-17.6 HB3 PHE 10 - HG2 GLN 72 far 0 84 0 - 8.0-10.5 HB3 GLN 81 - HG2 GLN 86 far 0 74 0 - 9.5-10.9 HE2 LYS 13 - HG2 GLN 72 far 0 61 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 2309 from cnoeabs.peaks (6.96, 2.29, 34.45 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 72 + HG2 GLN 72 OK 100 100 100 100 4.1-4.1 3.5=100 HZ PHE 99 - HG2 GLN 72 far 0 85 0 - 7.8-9.9 Violated in 0 structures by 0.00 A. Peak 2310 from cnoeabs.peaks (7.06, 2.29, 34.45 ppm; 3.59 A): 1 out of 7 assignments used, quality = 1.00: * HE22 GLN 72 + HG2 GLN 72 OK 100 100 100 100 3.5-3.5 3.5=100 HD21 ASN 68 - HG2 GLN 72 poor 17 100 25 69 4.9-9.8 9784/3.5=45...(6) QE PHE 99 - HG2 GLN 72 far 0 98 0 - 6.4-8.3 HE21 GLN 81 - HG2 GLN 86 far 0 43 0 - 8.1-12.7 QE PHE 99 - HG2 GLN 96 far 0 66 0 - 8.9-11.9 QD PHE 10 - HG2 GLN 72 far 0 94 0 - 9.0-10.8 QE PHE 40 - HG2 GLN 72 far 0 100 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 2311 from cnoeabs.peaks (8.38, 2.29, 34.45 ppm; 4.05 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 73 + HG2 GLN 72 OK 100 100 100 100 2.8-5.0 7031/1.8=74...(19) H VAL 103 + HG2 GLN 72 OK 22 100 50 44 5.2-7.4 4.3/9867=19...(5) H VAL 103 - HG2 GLN 96 far 0 69 0 - 6.6-14.8 H ILE 77 - HG2 GLN 72 far 0 70 0 - 7.2-8.8 Violated in 1 structures by 0.04 A. Peak 2312 from cnoeabs.peaks (7.77, 2.63, 34.45 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 72 + HG3 GLN 72 OK 100 100 100 100 1.7-2.0 7000=100, 2303/1.8=69...(22) HD22 ASN 71 - HG3 GLN 72 far 0 90 0 - 5.7-7.0 H VAL 102 - HG3 GLN 72 far 0 100 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 2313 from cnoeabs.peaks (4.18, 2.63, 34.45 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 72 + HG3 GLN 72 OK 100 100 100 100 3.0-3.6 2276=100, 2304/1.8=74...(20) Violated in 19 structures by 0.11 A. Peak 2314 from cnoeabs.peaks (1.99, 2.63, 34.45 ppm; 3.28 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLN 72 + HG3 GLN 72 OK 100 100 100 100 2.7-3.0 3.0=100 HB VAL 69 + HG3 GLN 72 OK 80 92 95 92 4.2-5.9 3.0/9873=38, 2305/1.8=32...(14) HG2 PRO 100 - HG3 GLN 72 far 0 77 0 - 5.9-10.1 HG3 PRO 100 - HG3 GLN 72 far 0 77 0 - 6.3-11.8 HB3 PRO 100 - HG3 GLN 72 far 0 100 0 - 8.2-12.1 Violated in 0 structures by 0.00 A. Peak 2315 from cnoeabs.peaks (2.28, 2.63, 34.45 ppm; 2.55 A): 2 out of 6 assignments used, quality = 1.00: * HB3 GLN 72 + HG3 GLN 72 OK 96 100 100 96 2.6-2.9 3.0=63, 3.0/2276=29...(17) HG2 GLN 72 + HG3 GLN 72 OK 96 96 100 100 1.8-1.8 1.8=100 HG3 GLU 101 - HG3 GLN 72 far 0 100 0 - 5.9-7.6 HB2 GLU 75 - HG3 GLN 72 far 0 99 0 - 6.1-8.2 HB3 GLU 75 - HG3 GLN 72 far 0 100 0 - 6.3-8.1 HG2 GLU 101 - HG3 GLN 72 far 0 100 0 - 6.4-8.3 Violated in 0 structures by 0.00 A. Peak 2316 from cnoeabs.peaks (2.29, 2.63, 34.45 ppm; 2.55 A): 2 out of 7 assignments used, quality = 1.00: * HG2 GLN 72 + HG3 GLN 72 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLN 72 + HG3 GLN 72 OK 91 96 100 95 2.6-2.9 3.0=63, 3.0/2276=29...(17) HG3 GLU 101 - HG3 GLN 72 far 0 99 0 - 5.9-7.6 HB2 GLU 75 - HG3 GLN 72 far 0 87 0 - 6.1-8.2 HB3 GLU 75 - HG3 GLN 72 far 0 88 0 - 6.3-8.1 HG2 GLU 101 - HG3 GLN 72 far 0 98 0 - 6.4-8.3 HB2 ASP 26 - HG3 GLN 72 far 0 82 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 2317 from cnoeabs.peaks (2.63, 2.63, 34.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 72 + HG3 GLN 72 OK 100 100 - 100 Peak 2318 from cnoeabs.peaks (6.96, 2.63, 34.45 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 72 + HG3 GLN 72 OK 100 100 100 100 3.7-3.7 3.5=100 HZ PHE 99 - HG3 GLN 72 far 0 85 0 - 8.4-10.5 Violated in 0 structures by 0.00 A. Peak 2319 from cnoeabs.peaks (7.06, 2.63, 34.45 ppm; 3.39 A): 1 out of 4 assignments used, quality = 1.00: * HE22 GLN 72 + HG3 GLN 72 OK 100 100 100 100 2.7-2.8 7019=100, 7016/3.0=42...(15) HD21 ASN 68 - HG3 GLN 72 poor 18 100 25 73 4.7-8.7 9784/3.5=40...(8) QE PHE 99 - HG3 GLN 72 far 0 98 0 - 6.7-8.8 QD PHE 10 - HG3 GLN 72 far 0 94 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 2320 from cnoeabs.peaks (8.38, 2.63, 34.45 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 73 + HG3 GLN 72 OK 100 100 100 100 2.0-4.0 7031=100, 7003/7000=79...(18) H VAL 103 - HG3 GLN 72 far 0 100 0 - 6.9-8.0 H ILE 77 - HG3 GLN 72 far 0 70 0 - 7.3-8.7 Violated in 0 structures by 0.00 A. Peak 2321 from cnoeabs.peaks (8.38, 3.81, 55.20 ppm; 3.52 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 73 + HA ALA 73 OK 100 100 100 100 2.8-2.8 3.0=100 H ILE 77 + HA ALA 73 OK 64 70 100 92 3.5-4.0 4.4/2399=34, 4.2/9903=34...(14) H VAL 103 - HA ALA 73 far 0 100 0 - 7.1-8.4 H TRP 48 - HA ALA 73 far 0 71 0 - 7.4-8.1 Violated in 0 structures by 0.00 A. Peak 2322 from cnoeabs.peaks (3.81, 3.81, 55.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 73 + HA ALA 73 OK 100 100 - 100 Peak 2323 from cnoeabs.peaks (1.52, 3.81, 55.20 ppm; 2.96 A): 2 out of 2 assignments used, quality = 1.00: * QB ALA 73 + HA ALA 73 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 12 + HA ALA 73 OK 98 100 100 98 4.1-4.5 2.1/8078=57, 2.1/8069=43...(26) Violated in 0 structures by 0.00 A. Peak 2324 from cnoeabs.peaks (8.47, 3.81, 55.20 ppm; 4.69 A): 2 out of 3 assignments used, quality = 1.00: * H THR 74 + HA ALA 73 OK 100 100 100 100 3.5-3.6 3.6=100 H ASN 78 + HA ALA 73 OK 37 91 80 52 6.0-6.4 4.7/2321=23...(7) H ALA 22 - HA ALA 73 far 0 95 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 2325 from cnoeabs.peaks (7.94, 3.81, 55.20 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 76 + HA ALA 73 OK 100 100 100 100 3.4-3.8 2400/2399=76...(14) Violated in 0 structures by 0.00 A. Peak 2326 from cnoeabs.peaks (1.85, 3.81, 55.20 ppm; 3.75 A): 2 out of 3 assignments used, quality = 1.00: * HB VAL 76 + HA ALA 73 OK 100 100 100 100 2.4-4.6 2399=100, 2.1/9903=64...(19) HB3 LEU 12 + HA ALA 73 OK 89 95 95 99 4.7-5.5 3.1/8078=66, 3.1/8069=55...(24) HB VAL 103 - HA ALA 73 far 0 87 0 - 9.1-11.3 Violated in 1 structures by 0.02 A. Peak 2327 from cnoeabs.peaks (3.95, 1.52, 17.64 ppm; 3.21 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 70 + QB ALA 73 OK 100 100 100 100 2.2-2.5 2203=95, 7023/2.9=44...(16) Violated in 0 structures by 0.00 A. Peak 2328 from cnoeabs.peaks (8.38, 1.52, 17.64 ppm; 2.87 A): 1 out of 5 assignments used, quality = 1.00: * H ALA 73 + QB ALA 73 OK 100 100 100 100 2.0-2.2 2.9=94, 7036/7045=36...(27) H ILE 77 - QB ALA 73 poor 20 70 45 64 4.2-4.6 2321/2.1=17...(14) H TRP 48 - QB ALA 73 far 0 71 0 - 4.8-5.3 H VAL 103 - QB ALA 73 far 0 100 0 - 7.1-7.7 H ASP 53 - QB ALA 73 far 0 100 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 2329 from cnoeabs.peaks (3.81, 1.52, 17.64 ppm; 2.89 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 73 + QB ALA 73 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 PHE 79 - QB ALA 73 far 0 90 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 2330 from cnoeabs.peaks (1.52, 1.52, 17.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 73 + QB ALA 73 OK 100 100 - 100 Peak 2331 from cnoeabs.peaks (8.47, 1.52, 17.64 ppm; 3.38 A): 1 out of 5 assignments used, quality = 1.00: * H THR 74 + QB ALA 73 OK 100 100 100 100 2.5-2.7 7045=100, 7036/2.9=57...(18) H ASN 78 - QB ALA 73 far 0 91 0 - 6.0-6.4 H ALA 22 - QB ALA 73 far 0 95 0 - 8.1-9.0 H LEU 55 - QB ALA 73 far 0 75 0 - 8.7-9.2 H ASP 46 - QB ALA 73 far 0 59 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 2332 from cnoeabs.peaks (8.47, 3.54, 66.69 ppm; 3.37 A): 3 out of 6 assignments used, quality = 1.00: * H THR 74 + HA THR 74 OK 100 100 100 100 2.8-2.8 3.0=100 H ASN 78 + HA THR 74 OK 72 91 100 80 4.0-4.5 3.9/9907=33, 4.5/2338=31...(11) H ASN 78 + HA VAL 76 OK 47 71 100 66 4.0-4.3 7107/3.6=24, 4.6/7135=24...(10) H THR 74 - HA VAL 76 far 0 84 0 - 7.0-7.2 H ASP 82 - HA VAL 76 far 0 79 0 - 7.5-8.1 H ALA 22 - HA VAL 76 far 0 75 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 2333 from cnoeabs.peaks (3.54, 3.54, 66.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA THR 74 + HA THR 74 OK 100 100 - 100 HA VAL 76 + HA VAL 76 OK 66 66 - 100 Peak 2334 from cnoeabs.peaks (4.23, 3.54, 66.69 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: * HB THR 74 + HA THR 74 OK 100 100 100 100 3.0-3.0 3.0=100 HB THR 74 - HA VAL 76 far 0 84 0 - 7.6-8.0 HA VAL 102 - HA VAL 76 far 0 77 0 - 8.0-8.5 HA ALA 47 - HA THR 74 far 0 100 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 2335 from cnoeabs.peaks (0.96, 3.54, 66.69 ppm; 2.83 A): 2 out of 7 assignments used, quality = 0.98: * QG2 THR 74 + HA THR 74 OK 95 100 100 95 2.4-2.4 3.2=68, 7048/3.0=32...(18) QG1 VAL 76 + HA VAL 76 OK 69 71 100 97 2.3-3.2 3.2=69, 2.1/2407=48...(21) QG1 VAL 76 - HA THR 74 far 0 91 0 - 4.4-6.6 QG1 VAL 14 - HA VAL 76 far 0 78 0 - 4.9-5.7 QG2 THR 74 - HA VAL 76 far 0 84 0 - 6.8-7.0 QG1 VAL 14 - HA THR 74 far 0 97 0 - 8.1-9.4 HG3 LYS 52 - HA THR 74 far 0 90 0 - 8.9-12.1 Violated in 0 structures by 0.00 A. Peak 2336 from cnoeabs.peaks (7.53, 3.54, 66.69 ppm; 3.96 A): 3 out of 9 assignments used, quality = 1.00: * H GLU 75 + HA THR 74 OK 100 100 100 100 3.5-3.6 3.6=100 H GLU 75 + HA VAL 76 OK 75 84 100 89 5.2-5.3 7072/3.0=55...(7) HD21 ASN 78 + HA THR 74 OK 71 75 100 95 4.4-5.2 8515/3.2=52, ~8482=43...(11) HZ2 TRP 42 - HA THR 74 far 0 87 0 - 6.7-9.8 HD21 ASN 78 - HA VAL 76 far 0 56 0 - 7.0-7.4 H GLN 49 - HA THR 74 far 0 63 0 - 8.0-9.0 H LEU 83 - HA VAL 76 far 0 82 0 - 8.1-9.0 H ALA 95 - HA VAL 76 far 0 84 0 - 9.6-13.6 HZ2 TRP 42 - HA VAL 76 far 0 67 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 2337 from cnoeabs.peaks (8.35, 3.54, 66.69 ppm; 3.69 A): 2 out of 5 assignments used, quality = 1.00: * H ILE 77 + HA THR 74 OK 97 100 100 97 3.8-4.2 7095/2338=51...(14) H ILE 77 + HA VAL 76 OK 84 84 100 100 3.5-3.6 3.6=100 H ALA 73 - HA THR 74 far 0 70 0 - 5.2-5.4 H ALA 73 - HA VAL 76 far 0 52 0 - 7.2-7.7 H VAL 103 - HA VAL 76 far 0 63 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 2338 from cnoeabs.peaks (1.46, 3.54, 66.69 ppm; 3.58 A): 1 out of 6 assignments used, quality = 0.98: * HB ILE 77 + HA THR 74 OK 98 100 100 98 2.9-3.1 2429=60, 2.1/9907=56...(14) HB ILE 77 - HA VAL 76 far 0 84 0 - 5.7-5.8 QB ALA 47 - HA THR 74 far 0 70 0 - 6.4-7.5 HB3 LEU 51 - HA THR 74 far 0 88 0 - 8.3-9.8 HG LEU 70 - HA THR 74 far 0 70 0 - 8.7-9.3 QB ALA 47 - HA VAL 76 far 0 52 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 2339 from cnoeabs.peaks (4.59, 4.23, 68.56 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 71 + HB THR 74 OK 100 100 100 100 3.4-3.6 2254=100, 9854/2.1=62...(8) Violated in 11 structures by 0.02 A. Peak 2340 from cnoeabs.peaks (8.47, 4.23, 68.56 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * H THR 74 + HB THR 74 OK 100 100 100 100 2.4-2.6 7047=100, 7048/2.1=59...(16) H ASN 78 - HB THR 74 far 0 91 0 - 5.9-6.3 Violated in 0 structures by 0.00 A. Peak 2341 from cnoeabs.peaks (3.54, 4.23, 68.56 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * HA THR 74 + HB THR 74 OK 100 100 100 100 3.0-3.0 3.0=100 HA TRP 48 - HB THR 74 far 0 65 0 - 7.5-8.6 HA VAL 76 - HB THR 74 far 0 85 0 - 7.6-8.0 HA ILE 67 - HB THR 74 far 0 94 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 2342 from cnoeabs.peaks (4.23, 4.23, 68.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 74 + HB THR 74 OK 100 100 - 100 Peak 2343 from cnoeabs.peaks (0.96, 4.23, 68.56 ppm; 2.90 A): 1 out of 4 assignments used, quality = 1.00: * QG2 THR 74 + HB THR 74 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 76 - HB THR 74 far 0 91 0 - 5.5-7.9 HG3 LYS 52 - HB THR 74 far 0 90 0 - 9.1-12.3 QG1 VAL 14 - HB THR 74 far 0 97 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 2344 from cnoeabs.peaks (7.53, 4.23, 68.56 ppm; 3.54 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 75 + HB THR 74 OK 100 100 100 100 2.5-2.9 7058=94, 7059/2.1=59...(14) HD21 ASN 78 + HB THR 74 OK 46 75 65 95 4.5-5.3 8515/2.1=56, ~8482=49...(9) HZ2 TRP 42 - HB THR 74 far 0 87 0 - 9.5-12.6 H GLN 49 - HB THR 74 far 0 63 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 2345 from cnoeabs.peaks (8.47, 0.96, 21.66 ppm; 3.29 A): 4 out of 11 assignments used, quality = 1.00: * H THR 74 + QG2 THR 74 OK 99 100 100 99 3.7-3.8 7048=67, 7047/2.1=64...(15) H ASN 78 + QG2 THR 74 OK 76 91 100 84 4.1-4.6 7122/8515=24...(13) H ASN 78 + QG1 VAL 76 OK 35 77 75 60 4.1-4.9 7107/4.2=18, 3.6/9983=16...(10) H ALA 22 + QG1 VAL 14 OK 31 47 100 66 3.3-4.3 11193/4.2=21...(9) H THR 74 - QG1 VAL 76 far 5 90 5 - 3.9-6.7 H ALA 22 - QG1 VAL 76 far 0 82 0 - 5.4-6.9 H ASN 78 - QG1 VAL 14 far 0 44 0 - 7.0-8.0 H ASP 82 - QG1 VAL 76 far 0 85 0 - 7.1-8.6 H THR 74 - QG1 VAL 14 far 0 54 0 - 8.2-9.3 H ASP 82 - QG2 THR 74 far 0 98 0 - 8.7-10.4 H ASP 82 - QG1 VAL 14 far 0 50 0 - 8.8-9.7 Violated in 3 structures by 0.00 A. Peak 2346 from cnoeabs.peaks (3.54, 0.96, 21.66 ppm; 2.73 A): 2 out of 14 assignments used, quality = 0.98: * HA THR 74 + QG2 THR 74 OK 93 100 100 93 2.4-2.4 3.2=61, 3.0/7048=29...(16) HA VAL 76 + QG1 VAL 76 OK 69 72 100 96 2.3-3.2 3.2=62, 2393/2.1=45...(19) HA THR 74 - QG1 VAL 76 far 0 90 0 - 4.4-6.6 HA VAL 76 - QG1 VAL 14 far 0 40 0 - 4.9-5.7 HA TRP 48 - QG1 VAL 76 far 0 53 0 - 6.5-8.8 HA VAL 76 - QG2 THR 74 far 0 85 0 - 6.8-7.0 HA TRP 48 - QG2 THR 74 far 0 65 0 - 6.9-7.8 HA THR 74 - QG1 VAL 14 far 0 54 0 - 8.1-9.4 HA TRP 48 - QG1 VAL 14 far 0 29 0 - 8.5-10.1 HA ILE 67 - QG2 THR 74 far 0 94 0 - 8.6-9.2 HD2 PRO 43 - QG1 VAL 14 far 0 48 0 - 9.6-11.9 HA PRO 43 - QG1 VAL 76 far 0 64 0 - 9.6-10.7 HA PRO 43 - QG1 VAL 14 far 0 35 0 - 9.8-11.3 HA PRO 43 - QG2 THR 74 far 0 77 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 2347 from cnoeabs.peaks (4.23, 0.96, 21.66 ppm; 2.68 A): 1 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 HA VAL 102 - QG1 VAL 76 far 0 84 0 - 5.4-6.1 HB THR 74 - QG1 VAL 76 far 0 90 0 - 5.5-7.9 HA VAL 102 - QG1 VAL 14 far 0 48 0 - 6.2-7.0 HA ALA 24 - QG1 VAL 14 far 0 39 0 - 7.5-8.2 HA ALA 24 - QG1 VAL 76 far 0 70 0 - 7.6-8.8 HA ALA 47 - QG1 VAL 76 far 0 90 0 - 8.7-10.2 HA3 GLY 106 - QG1 VAL 14 far 0 53 0 - 8.9-10.7 HA ALA 47 - QG1 VAL 14 far 0 54 0 - 9.1-10.2 HA LEU 109 - QG1 VAL 14 far 0 32 0 - 9.5-17.7 HB THR 74 - QG1 VAL 14 far 0 54 0 - 9.7-10.9 HA SER 38 - QG1 VAL 14 far 0 50 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 2348 from cnoeabs.peaks (0.96, 0.96, 21.66 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG2 THR 74 + QG2 THR 74 OK 100 100 - 100 QG1 VAL 76 + QG1 VAL 76 OK 77 77 - 100 QG1 VAL 14 + QG1 VAL 14 OK 49 49 - 100 Peak 2349 from cnoeabs.peaks (7.53, 0.96, 21.66 ppm; 2.98 A): 2 out of 14 assignments used, quality = 0.99: * H GLU 75 + QG2 THR 74 OK 97 100 100 97 3.3-3.6 7058/2.1=46, 7059=45...(18) HD21 ASN 78 + QG2 THR 74 OK 72 75 100 95 2.3-3.0 1.7/8482=69, 8515=58...(11) H GLU 75 - QG1 VAL 76 far 5 90 5 - 3.7-5.9 H ALA 95 - QG1 VAL 14 far 0 53 0 - 6.4-9.3 HZ2 TRP 42 - QG2 THR 74 far 0 87 0 - 6.5-9.3 HD21 ASN 78 - QG1 VAL 76 far 0 62 0 - 6.7-8.0 H LEU 83 - QG1 VAL 76 far 0 88 0 - 7.4-9.6 H ALA 95 - QG1 VAL 76 far 0 90 0 - 7.5-10.6 HZ2 TRP 42 - QG1 VAL 76 far 0 73 0 - 7.9-8.8 H GLU 75 - QG1 VAL 14 far 0 54 0 - 8.0-8.9 H GLN 49 - QG2 THR 74 far 0 63 0 - 8.1-8.9 H LEU 83 - QG1 VAL 14 far 0 52 0 - 8.2-9.8 HZ2 TRP 42 - QG1 VAL 14 far 0 41 0 - 8.7-10.2 H GLN 49 - QG1 VAL 76 far 0 52 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 2350 from cnoeabs.peaks (7.53, 4.05, 59.39 ppm; 3.37 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 75 + HA GLU 75 OK 100 100 100 100 2.8-2.9 3.0=100 HD21 ASN 78 + HA GLU 75 OK 71 75 100 94 2.7-3.4 3.5/2359=40, 3.5/2358=39...(15) HZ2 TRP 42 - HA GLU 75 far 0 87 0 - 9.2-11.3 H LEU 83 - HA GLU 75 far 0 99 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 2351 from cnoeabs.peaks (4.05, 4.05, 59.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 75 + HA GLU 75 OK 100 100 - 100 Peak 2352 from cnoeabs.peaks (2.27, 4.05, 59.39 ppm; 2.95 A): 2 out of 5 assignments used, quality = 1.00: HB3 GLU 75 + HA GLU 75 OK 100 100 100 100 2.3-3.0 3.0=97, 3.0/2354=44...(28) * HB2 GLU 75 + HA GLU 75 OK 100 100 100 100 2.3-3.0 3.0=97, 3.0/2354=44...(27) HB3 GLN 72 - HA GLU 75 far 0 99 0 - 7.1-8.1 HG2 GLN 72 - HA GLU 75 far 0 87 0 - 8.4-8.9 HG3 GLU 101 - HA GLU 75 far 0 98 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 2353 from cnoeabs.peaks (2.27, 4.05, 59.39 ppm; 2.95 A): 2 out of 5 assignments used, quality = 1.00: * HB3 GLU 75 + HA GLU 75 OK 100 100 100 100 2.3-3.0 3.0=97, 3.0/2354=44...(28) HB2 GLU 75 + HA GLU 75 OK 100 100 100 100 2.3-3.0 3.0=97, 3.0/2354=44...(27) HB3 GLN 72 - HA GLU 75 far 0 100 0 - 7.1-8.1 HG2 GLN 72 - HA GLU 75 far 0 88 0 - 8.4-8.9 HG3 GLU 101 - HA GLU 75 far 0 98 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 2354 from cnoeabs.peaks (2.37, 4.05, 59.39 ppm; 3.09 A): 1 out of 3 assignments used, quality = 0.99: * HG2 GLU 75 + HA GLU 75 OK 99 100 100 99 2.2-3.2 1.8/2355=57, 3.8=52...(18) HB2 GLN 81 - HA GLU 75 far 0 95 0 - 7.8-10.3 HB2 GLU 101 - HA GLU 75 far 0 93 0 - 9.8-14.4 Violated in 12 structures by 0.06 A. Peak 2355 from cnoeabs.peaks (2.59, 4.05, 59.39 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 75 + HA GLU 75 OK 100 100 100 100 2.7-3.6 2384=94, 1.8/2354=83...(23) Violated in 6 structures by 0.02 A. Peak 2356 from cnoeabs.peaks (7.94, 4.05, 59.39 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 76 + HA GLU 75 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2357 from cnoeabs.peaks (8.45, 4.05, 59.39 ppm; 3.99 A): 2 out of 3 assignments used, quality = 1.00: * H ASN 78 + HA GLU 75 OK 98 100 100 98 3.3-3.6 7104=51, 4.1/2359=48...(13) H THR 74 + HA GLU 75 OK 84 91 100 92 5.2-5.4 7049/3.0=59, 4.0/9938=52...(9) H ASP 82 - HA GLU 75 far 0 99 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 2358 from cnoeabs.peaks (2.84, 4.05, 59.39 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 78 + HA GLU 75 OK 100 100 100 100 2.4-2.7 1.8/2359=76, 2477=65...(12) Violated in 0 structures by 0.00 A. Peak 2359 from cnoeabs.peaks (2.90, 4.05, 59.39 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.99: * HB3 ASN 78 + HA GLU 75 OK 99 100 100 99 3.8-4.2 1.8/2358=73, 2485=56...(11) HB3 ASP 82 - HA GLU 75 far 0 63 0 - 8.1-10.2 Violated in 20 structures by 0.22 A. Peak 2360 from cnoeabs.peaks (4.18, 2.27, 29.55 ppm; 3.31 A): 3 out of 3 assignments used, quality = 1.00: HA GLN 72 + HB3 GLN 72 OK 88 88 100 100 2.3-3.0 3.0=100 * HA GLN 72 + HB2 GLU 75 OK 86 100 95 90 3.0-4.9 10922/3.0=46...(12) HA GLN 72 + HB3 GLU 75 OK 72 100 80 89 3.0-4.9 10922/3.0=46...(11) Violated in 0 structures by 0.00 A. Peak 2361 from cnoeabs.peaks (7.53, 2.27, 29.55 ppm; 3.59 A): 3 out of 12 assignments used, quality = 1.00: * H GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.3-3.6 4.0=74, 7063/3.0=54...(23) H GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.7-3.6 4.0=74, 7063/3.0=54...(21) H GLN 86 + HB2 GLN 86 OK 63 64 100 100 2.7-3.6 4.0=73, 7499/1.8=65...(17) HD21 ASN 78 - HB3 GLU 75 poor 19 75 25 - 4.9-6.2 HD21 ASN 78 - HB2 GLU 75 far 8 75 10 - 5.0-6.4 H GLU 75 - HB3 GLN 72 far 4 88 5 - 5.0-5.8 H LEU 83 - HB2 GLN 86 far 4 83 5 - 4.8-6.4 HD22 ASN 87 - HB2 GLN 86 far 0 77 0 - 6.7-7.1 H ALA 95 - HB2 GLN 86 far 0 85 0 - 9.3-17.0 HZ2 TRP 42 - HB2 GLN 19 far 0 63 0 - 9.4-13.4 HD21 ASN 78 - HB3 GLN 72 far 0 60 0 - 9.7-10.7 HD22 ASN 87 - HB2 GLN 19 far 0 72 0 - 10.0-17.1 Violated in 0 structures by 0.00 A. Peak 2362 from cnoeabs.peaks (4.05, 2.27, 29.55 ppm; 3.39 A): 2 out of 3 assignments used, quality = 1.00: * HA GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 75 - HB3 GLN 72 far 0 88 0 - 7.1-8.1 Violated in 0 structures by 0.00 A. Peak 2363 from cnoeabs.peaks (2.27, 2.27, 29.55 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB2 GLU 75 + HB2 GLU 75 OK 100 100 - 100 HB3 GLU 75 + HB3 GLU 75 OK 100 100 - 100 HB3 GLN 72 + HB3 GLN 72 OK 86 86 - 100 HB2 GLN 86 + HB2 GLN 86 OK 84 84 - 100 HB2 GLN 19 + HB2 GLN 19 OK 78 78 - 100 Peak 2364 from cnoeabs.peaks (2.27, 2.27, 29.55 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HB2 GLU 75 + HB2 GLU 75 OK 100 100 - 100 HB3 GLU 75 + HB3 GLU 75 OK 100 100 - 100 HB3 GLN 72 + HB3 GLN 72 OK 86 86 - 100 HB2 GLN 86 + HB2 GLN 86 OK 84 84 - 100 HB2 GLN 19 + HB2 GLN 19 OK 77 77 - 100 Reference assignment not found: HB3 GLU 75 - HB2 GLU 75 Peak 2365 from cnoeabs.peaks (2.37, 2.27, 29.55 ppm; 2.78 A): 4 out of 15 assignments used, quality = 1.00: * HG2 GLU 75 + HB2 GLU 75 OK 99 100 100 99 2.5-3.0 3.0=79, 2354/3.0=39...(19) HG2 GLU 75 + HB3 GLU 75 OK 99 100 100 99 2.5-3.0 3.0=79, 2354/3.0=39...(19) HG3 GLN 19 + HB2 GLN 19 OK 67 68 100 98 2.4-3.0 3.0=79, 544/1.8=34...(19) HB2 GLU 101 + HB3 GLN 72 OK 35 77 85 53 3.0-7.2 2847=17, 4.0/10491=13...(12) HB3 LEU 17 - HB2 GLN 19 far 0 76 0 - 4.7-6.9 HB2 PRO 100 - HB3 GLN 72 far 0 87 0 - 4.8-10.0 HG2 GLU 75 - HB3 GLN 72 far 0 88 0 - 5.2-8.1 HB2 PHE 41 - HB2 GLN 19 far 0 77 0 - 5.8-12.0 HB2 GLU 101 - HB2 GLU 75 far 0 93 0 - 7.0-11.4 HB2 GLU 101 - HB3 GLU 75 far 0 93 0 - 7.6-12.8 HB2 PRO 100 - HB2 GLU 75 far 0 100 0 - 7.8-12.3 HB2 PRO 100 - HB3 GLU 75 far 0 100 0 - 8.8-12.3 HB2 GLN 81 - HB2 GLU 75 far 0 95 0 - 9.4-12.5 HB2 GLN 81 - HB3 GLU 75 far 0 95 0 - 9.5-11.9 HB2 GLN 81 - HB2 GLN 86 far 0 76 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 2366 from cnoeabs.peaks (2.59, 2.27, 29.55 ppm; 3.12 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 75 - HB3 GLN 72 poor 18 88 20 - 4.3-6.9 Violated in 0 structures by 0.00 A. Peak 2367 from cnoeabs.peaks (7.94, 2.27, 29.55 ppm; 4.25 A): 3 out of 4 assignments used, quality = 1.00: * H VAL 76 + HB2 GLU 75 OK 100 100 100 100 2.2-3.7 4.6=77, 2389/3.0=54...(18) H VAL 76 + HB3 GLU 75 OK 100 100 100 100 2.3-3.8 4.6=77, 2389/3.0=54...(16) H VAL 76 + HB3 GLN 72 OK 27 88 40 77 4.2-6.0 7068/3.0=45...(6) HD22 ASN 85 - HB2 GLN 86 far 3 56 5 - 5.5-8.2 Violated in 0 structures by 0.00 A. Peak 2368 from cnoeabs.peaks (4.18, 2.27, 29.55 ppm; 3.31 A): 3 out of 3 assignments used, quality = 1.00: HA GLN 72 + HB3 GLN 72 OK 88 88 100 100 2.3-3.0 3.0=100 HA GLN 72 + HB2 GLU 75 OK 86 100 95 90 3.0-4.9 10922/3.0=46...(12) * HA GLN 72 + HB3 GLU 75 OK 72 100 80 89 3.0-4.9 10922/3.0=46...(11) Violated in 0 structures by 0.00 A. Peak 2369 from cnoeabs.peaks (7.53, 2.27, 29.55 ppm; 3.59 A): 3 out of 12 assignments used, quality = 1.00: H GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.3-3.6 4.0=74, 7063/3.0=54...(23) * H GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.7-3.6 4.0=74, 7063/3.0=54...(21) H GLN 86 + HB2 GLN 86 OK 63 63 100 100 2.7-3.6 4.0=73, 7499/1.8=65...(17) HD21 ASN 78 - HB3 GLU 75 poor 19 75 25 - 4.9-6.2 HD21 ASN 78 - HB2 GLU 75 far 8 75 10 - 5.0-6.4 H GLU 75 - HB3 GLN 72 far 4 88 5 - 5.0-5.8 H LEU 83 - HB2 GLN 86 far 4 82 5 - 4.8-6.4 HD22 ASN 87 - HB2 GLN 86 far 0 77 0 - 6.7-7.1 H ALA 95 - HB2 GLN 86 far 0 84 0 - 9.3-17.0 HZ2 TRP 42 - HB2 GLN 19 far 0 62 0 - 9.4-13.4 HD21 ASN 78 - HB3 GLN 72 far 0 60 0 - 9.7-10.7 HD22 ASN 87 - HB2 GLN 19 far 0 71 0 - 10.0-17.1 Violated in 0 structures by 0.00 A. Peak 2370 from cnoeabs.peaks (4.05, 2.27, 29.55 ppm; 3.39 A): 2 out of 3 assignments used, quality = 1.00: * HA GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 75 - HB3 GLN 72 far 0 88 0 - 7.1-8.1 Violated in 0 structures by 0.00 A. Peak 2371 from cnoeabs.peaks (2.27, 2.27, 29.55 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HB2 GLU 75 + HB2 GLU 75 OK 100 100 - 100 HB3 GLU 75 + HB3 GLU 75 OK 100 100 - 100 HB3 GLN 72 + HB3 GLN 72 OK 86 86 - 100 HB2 GLN 86 + HB2 GLN 86 OK 84 84 - 100 HB2 GLN 19 + HB2 GLN 19 OK 77 77 - 100 Reference assignment not found: HB2 GLU 75 - HB3 GLU 75 Peak 2372 from cnoeabs.peaks (2.27, 2.27, 29.55 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB3 GLU 75 + HB3 GLU 75 OK 100 100 - 100 HB2 GLU 75 + HB2 GLU 75 OK 100 100 - 100 HB3 GLN 72 + HB3 GLN 72 OK 87 87 - 100 HB2 GLN 86 + HB2 GLN 86 OK 84 84 - 100 HB2 GLN 19 + HB2 GLN 19 OK 77 77 - 100 Peak 2373 from cnoeabs.peaks (2.37, 2.27, 29.55 ppm; 2.78 A): 4 out of 15 assignments used, quality = 1.00: HG2 GLU 75 + HB2 GLU 75 OK 99 100 100 99 2.5-3.0 3.0=79, 2354/3.0=39...(19) * HG2 GLU 75 + HB3 GLU 75 OK 99 100 100 99 2.5-3.0 3.0=79, 2354/3.0=39...(19) HG3 GLN 19 + HB2 GLN 19 OK 66 67 100 98 2.4-3.0 3.0=79, 544/1.8=34...(19) HB2 GLU 101 + HB3 GLN 72 OK 35 77 85 53 3.0-7.2 2847=17, 4.0/10491=13...(12) HB3 LEU 17 - HB2 GLN 19 far 0 75 0 - 4.7-6.9 HB2 PRO 100 - HB3 GLN 72 far 0 88 0 - 4.8-10.0 HG2 GLU 75 - HB3 GLN 72 far 0 88 0 - 5.2-8.1 HB2 PHE 41 - HB2 GLN 19 far 0 76 0 - 5.8-12.0 HB2 GLU 101 - HB2 GLU 75 far 0 93 0 - 7.0-11.4 HB2 GLU 101 - HB3 GLU 75 far 0 93 0 - 7.6-12.8 HB2 PRO 100 - HB2 GLU 75 far 0 100 0 - 7.8-12.3 HB2 PRO 100 - HB3 GLU 75 far 0 100 0 - 8.8-12.3 HB2 GLN 81 - HB2 GLU 75 far 0 95 0 - 9.4-12.5 HB2 GLN 81 - HB3 GLU 75 far 0 95 0 - 9.5-11.9 HB2 GLN 81 - HB2 GLN 86 far 0 76 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 2374 from cnoeabs.peaks (2.59, 2.27, 29.55 ppm; 3.12 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 75 - HB3 GLN 72 poor 18 88 20 - 4.3-6.9 Violated in 0 structures by 0.00 A. Peak 2375 from cnoeabs.peaks (7.94, 2.27, 29.55 ppm; 4.25 A): 3 out of 4 assignments used, quality = 1.00: H VAL 76 + HB2 GLU 75 OK 100 100 100 100 2.2-3.7 4.6=77, 2389/3.0=54...(18) * H VAL 76 + HB3 GLU 75 OK 100 100 100 100 2.3-3.8 4.6=77, 2389/3.0=54...(16) H VAL 76 + HB3 GLN 72 OK 27 88 40 77 4.2-6.0 7068/3.0=45...(6) HD22 ASN 85 - HB2 GLN 86 far 3 55 5 - 5.5-8.2 Violated in 0 structures by 0.00 A. Peak 2376 from cnoeabs.peaks (7.53, 2.37, 36.10 ppm; 3.48 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 75 + HG2 GLU 75 OK 100 100 100 100 1.9-3.2 7063=90, 7064/1.8=69...(15) HD21 ASN 78 - HG2 GLU 75 poor 18 75 35 70 3.9-5.6 8515/9930=25...(8) H GLN 49 - HG2 GLU 54 far 0 44 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 2377 from cnoeabs.peaks (4.05, 2.37, 36.10 ppm; 3.23 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 75 + HG2 GLU 75 OK 100 100 100 100 2.2-3.2 2354=100, 2355/1.8=63...(18) HA GLU 54 + HG2 GLU 54 OK 75 75 100 100 3.3-3.7 1618=70, 1619/1.8=70...(27) Violated in 0 structures by 0.00 A. Peak 2378 from cnoeabs.peaks (2.27, 2.37, 36.10 ppm; 2.48 A): 3 out of 9 assignments used, quality = 1.00: * HB2 GLU 75 + HG2 GLU 75 OK 94 100 100 94 2.5-3.0 3.0=56, 3.0/2354=30...(19) HB3 GLU 75 + HG2 GLU 75 OK 94 100 100 94 2.5-3.0 3.0=56, 3.0/2354=30...(19) HG3 GLU 54 + HG2 GLU 54 OK 77 77 100 100 1.8-1.8 1.8=100 HB3 GLN 72 - HG2 GLU 75 far 0 99 0 - 5.2-8.1 HG2 GLN 72 - HG2 GLU 75 far 0 87 0 - 6.6-8.1 HG3 GLU 101 - HG2 GLU 75 far 0 98 0 - 7.3-9.7 HB3 GLN 49 - HG2 GLU 54 far 0 68 0 - 8.3-11.0 HG2 GLU 101 - HG2 GLU 75 far 0 98 0 - 8.8-11.1 HG2 GLN 49 - HG2 GLU 54 far 0 57 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 2379 from cnoeabs.peaks (2.27, 2.37, 36.10 ppm; 2.48 A): 3 out of 9 assignments used, quality = 1.00: HB2 GLU 75 + HG2 GLU 75 OK 94 100 100 94 2.5-3.0 3.0=56, 3.0/2354=30...(19) * HB3 GLU 75 + HG2 GLU 75 OK 94 100 100 94 2.5-3.0 3.0=56, 3.0/2354=30...(19) HG3 GLU 54 + HG2 GLU 54 OK 77 77 100 100 1.8-1.8 1.8=100 HB3 GLN 72 - HG2 GLU 75 far 0 100 0 - 5.2-8.1 HG2 GLN 72 - HG2 GLU 75 far 0 88 0 - 6.6-8.1 HG3 GLU 101 - HG2 GLU 75 far 0 98 0 - 7.3-9.7 HB3 GLN 49 - HG2 GLU 54 far 0 67 0 - 8.3-11.0 HG2 GLU 101 - HG2 GLU 75 far 0 99 0 - 8.8-11.1 HG2 GLN 49 - HG2 GLU 54 far 0 59 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 2380 from cnoeabs.peaks (2.37, 2.37, 36.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 75 + HG2 GLU 75 OK 100 100 - 100 HG2 GLU 54 + HG2 GLU 54 OK 59 59 - 100 Peak 2381 from cnoeabs.peaks (2.59, 2.37, 36.10 ppm; 2.46 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 HB3 ASP 53 - HG2 GLU 54 far 0 62 0 - 5.1-6.3 HB2 ASP 46 - HG2 GLU 54 far 0 79 0 - 9.1-10.9 HE2 LYS 13 - HG2 GLU 54 far 0 78 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 2382 from cnoeabs.peaks (7.94, 2.37, 36.10 ppm; 5.03 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 76 + HG2 GLU 75 OK 100 100 100 100 3.8-4.7 5.0=100 Violated in 0 structures by 0.00 A. Peak 2383 from cnoeabs.peaks (7.53, 2.59, 36.10 ppm; 3.39 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 75 + HG3 GLU 75 OK 100 100 100 100 2.0-3.3 7064=83, 7063/1.8=65...(16) HD21 ASN 78 + HG3 GLU 75 OK 24 75 50 65 4.3-6.3 8515/9948=24, ~9465=22...(8) Violated in 0 structures by 0.00 A. Peak 2384 from cnoeabs.peaks (4.05, 2.59, 36.10 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 75 + HG3 GLU 75 OK 100 100 100 100 2.7-3.6 2355=100, 2354/1.8=85...(23) Violated in 1 structures by 0.00 A. Peak 2385 from cnoeabs.peaks (2.27, 2.59, 36.10 ppm; 2.87 A): 2 out of 6 assignments used, quality = 1.00: * HB2 GLU 75 + HG3 GLU 75 OK 99 100 100 99 2.2-3.0 3.0=86, 3.0/2355=36...(20) HB3 GLU 75 + HG3 GLU 75 OK 99 100 100 99 2.3-3.0 3.0=86, 3.0/2355=36...(20) HB3 GLN 72 - HG3 GLU 75 far 5 99 5 - 4.3-6.9 HG2 GLN 72 - HG3 GLU 75 far 0 87 0 - 5.8-8.6 HG3 GLU 101 - HG3 GLU 75 far 0 98 0 - 6.5-10.8 HG2 GLU 101 - HG3 GLU 75 far 0 98 0 - 7.9-12.0 Violated in 0 structures by 0.00 A. Peak 2386 from cnoeabs.peaks (2.27, 2.59, 36.10 ppm; 2.87 A): 2 out of 6 assignments used, quality = 1.00: HB2 GLU 75 + HG3 GLU 75 OK 99 100 100 99 2.2-3.0 3.0=86, 3.0/2355=36...(20) * HB3 GLU 75 + HG3 GLU 75 OK 99 100 100 99 2.3-3.0 3.0=86, 3.0/2355=36...(20) HB3 GLN 72 - HG3 GLU 75 far 5 100 5 - 4.3-6.9 HG2 GLN 72 - HG3 GLU 75 far 0 88 0 - 5.8-8.6 HG3 GLU 101 - HG3 GLU 75 far 0 98 0 - 6.5-10.8 HG2 GLU 101 - HG3 GLU 75 far 0 99 0 - 7.9-12.0 Violated in 0 structures by 0.00 A. Peak 2387 from cnoeabs.peaks (2.37, 2.59, 36.10 ppm; 2.46 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 75 + HG3 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 101 - HG3 GLU 75 far 0 93 0 - 6.8-13.5 HB2 PRO 100 - HG3 GLU 75 far 0 100 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 2388 from cnoeabs.peaks (2.59, 2.59, 36.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 75 + HG3 GLU 75 OK 100 100 - 100 Peak 2389 from cnoeabs.peaks (7.94, 2.59, 36.10 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 76 + HG3 GLU 75 OK 100 100 100 100 3.6-4.8 5.0=85, 3.6/2355=77...(11) Violated in 12 structures by 0.04 A. Peak 2390 from cnoeabs.peaks (7.94, 3.52, 66.60 ppm; 3.74 A): 2 out of 3 assignments used, quality = 1.00: * H VAL 76 + HA VAL 76 OK 100 100 100 100 2.8-2.8 3.0=100 H VAL 76 + HA THR 74 OK 71 84 100 85 4.6-5.0 7072/3.6=43, 7078=35...(8) H GLN 96 - HA VAL 76 far 0 84 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 2391 from cnoeabs.peaks (3.52, 3.52, 66.60 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA VAL 76 + HA VAL 76 OK 100 100 - 100 HA THR 74 + HA THR 74 OK 66 66 - 100 Peak 2392 from cnoeabs.peaks (1.85, 3.52, 66.60 ppm; 3.69 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 76 + HA VAL 76 OK 100 100 100 100 2.4-3.0 3.0=100 HB VAL 76 - HA THR 74 far 0 84 0 - 5.6-7.4 HB3 LEU 12 - HA VAL 76 far 0 95 0 - 8.5-9.1 HB3 LEU 12 - HA THR 74 far 0 75 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 2393 from cnoeabs.peaks (0.29, 3.52, 66.60 ppm; 2.97 A): 1 out of 4 assignments used, quality = 1.00: * QG2 VAL 76 + HA VAL 76 OK 100 100 100 100 2.2-2.4 2407=99, 2406/3.0=43...(24) QG2 VAL 76 - HA THR 74 far 0 84 0 - 6.0-6.4 QG1 VAL 21 - HA VAL 76 far 0 96 0 - 6.4-7.1 QG1 VAL 21 - HA THR 74 far 0 77 0 - 7.0-7.8 Violated in 0 structures by 0.00 A. Peak 2394 from cnoeabs.peaks (0.94, 3.52, 66.60 ppm; 2.92 A): 2 out of 7 assignments used, quality = 1.00: * QG1 VAL 76 + HA VAL 76 OK 99 100 100 99 2.3-3.2 3.2=76, 2.1/2393=60...(20) QG2 THR 74 + HA THR 74 OK 68 71 100 96 2.4-2.4 3.2=75, 7048/3.0=31...(18) QG1 VAL 76 - HA THR 74 far 4 84 5 - 4.4-6.6 QG1 VAL 14 - HA VAL 76 far 0 100 0 - 4.9-5.7 QG2 THR 74 - HA VAL 76 far 0 91 0 - 6.8-7.0 QG1 VAL 14 - HA THR 74 far 0 83 0 - 8.1-9.4 HG3 LYS 52 - HA THR 74 far 0 84 0 - 8.9-12.1 Violated in 0 structures by 0.00 A. Peak 2395 from cnoeabs.peaks (8.35, 3.52, 66.60 ppm; 3.81 A): 2 out of 5 assignments used, quality = 1.00: * H ILE 77 + HA VAL 76 OK 100 100 100 100 3.5-3.6 3.6=100 H ILE 77 + HA THR 74 OK 80 84 100 95 3.8-4.2 7095/2429=38...(14) H ALA 73 - HA THR 74 poor 10 52 20 - 5.2-5.4 H ALA 73 - HA VAL 76 far 0 70 0 - 7.2-7.7 H VAL 103 - HA VAL 76 far 0 82 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 2396 from cnoeabs.peaks (8.16, 3.52, 66.60 ppm; 4.01 A): 1 out of 4 assignments used, quality = 1.00: * H PHE 79 + HA VAL 76 OK 100 100 100 100 3.2-3.5 7135=100, 7146/2398=62...(10) H PHE 79 - HA THR 74 far 0 84 0 - 6.3-6.8 HE3 TRP 42 - HA THR 74 far 0 84 0 - 8.1-9.4 H LEU 70 - HA THR 74 far 0 78 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 2397 from cnoeabs.peaks (3.79, 3.52, 66.60 ppm; 3.77 A): 2 out of 7 assignments used, quality = 1.00: * HB2 PHE 79 + HA VAL 76 OK 100 100 100 100 2.7-3.9 1.8/2398=79, 2501=63...(16) HA ALA 73 + HA THR 74 OK 67 70 100 96 4.8-4.9 2.1/8498=46, ~7045=34...(15) HA ALA 73 - HA VAL 76 far 4 90 5 - 5.3-5.7 HA TRP 80 - HA VAL 76 far 0 94 0 - 6.0-6.6 HB2 PHE 79 - HA THR 74 far 0 84 0 - 8.4-9.3 HA LYS 98 - HA VAL 76 far 0 90 0 - 8.4-11.2 HB3 TRP 16 - HA VAL 76 far 0 99 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 2398 from cnoeabs.peaks (3.67, 3.52, 66.60 ppm; 3.59 A): 1 out of 3 assignments used, quality = 0.99: * HB3 PHE 79 + HA VAL 76 OK 99 100 100 99 2.5-3.6 2510=51, 1.8/2501=51...(18) HB3 PHE 79 - HA THR 74 far 0 84 0 - 8.0-8.9 HA GLN 96 - HA VAL 76 far 0 79 0 - 9.0-13.9 Violated in 2 structures by 0.00 A. Peak 2399 from cnoeabs.peaks (3.81, 1.85, 31.40 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 73 + HB VAL 76 OK 100 100 100 100 2.4-4.6 9903/2.1=61, 9905/2.1=54...(19) HB2 PHE 79 - HB VAL 76 far 4 90 5 - 4.9-6.9 HB3 TRP 16 - HB VAL 76 far 0 71 0 - 8.2-12.2 HA LYS 98 - HB VAL 76 far 0 100 0 - 9.3-12.8 Violated in 1 structures by 0.05 A. Peak 2400 from cnoeabs.peaks (7.94, 1.85, 31.40 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 76 + HB VAL 76 OK 100 100 100 100 2.3-3.6 7079=90, 2406/2.1=72...(14) H GLN 96 - HB VAL 76 far 0 84 0 - 9.5-14.0 Violated in 1 structures by 0.01 A. Peak 2401 from cnoeabs.peaks (3.52, 1.85, 31.40 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 76 + HB VAL 76 OK 100 100 100 100 2.4-3.0 3.0=100 HA THR 74 - HB VAL 76 far 0 85 0 - 5.6-7.4 Violated in 0 structures by 0.00 A. Peak 2402 from cnoeabs.peaks (1.85, 1.85, 31.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 76 + HB VAL 76 OK 100 100 - 100 Peak 2403 from cnoeabs.peaks (0.29, 1.85, 31.40 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 76 + HB VAL 76 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 21 - HB VAL 76 far 0 96 0 - 5.4-6.5 Violated in 0 structures by 0.00 A. Peak 2404 from cnoeabs.peaks (0.94, 1.85, 31.40 ppm; 3.14 A): 2 out of 5 assignments used, quality = 1.00: * QG1 VAL 76 + HB VAL 76 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 14 + HB VAL 76 OK 46 100 50 92 3.5-5.0 ~10930=32, 2410/2.1=27...(16) QG2 THR 74 - HB VAL 76 far 0 91 0 - 6.6-7.9 QG1 VAL 25 - HB VAL 76 far 0 70 0 - 9.1-11.2 HB2 LEU 15 - HB VAL 76 far 0 96 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 2405 from cnoeabs.peaks (8.35, 1.85, 31.40 ppm; 3.69 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 77 + HB VAL 76 OK 100 100 100 100 2.3-3.8 7091=100, 2417/2.1=52...(12) H ALA 73 + HB VAL 76 OK 34 70 50 97 4.8-6.7 3.0/2399=57...(18) H VAL 103 - HB VAL 76 far 0 82 0 - 7.2-8.5 Violated in 1 structures by 0.00 A. Peak 2406 from cnoeabs.peaks (7.94, 0.29, 21.33 ppm; 3.25 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 76 + QG2 VAL 76 OK 100 100 100 100 2.1-2.5 7080=82, 2400/2.1=58...(17) HE21 GLN 96 - QG2 VAL 76 far 0 85 0 - 7.1-13.3 H GLN 96 - QG2 VAL 76 far 0 84 0 - 7.2-9.9 Violated in 0 structures by 0.00 A. Peak 2407 from cnoeabs.peaks (3.52, 0.29, 21.33 ppm; 2.98 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 76 + QG2 VAL 76 OK 100 100 100 100 2.2-2.4 2393=100, 3.0/2406=43...(24) HA GLU 56 - QD2 LEU 55 far 0 47 0 - 5.8-6.0 HA THR 74 - QG2 VAL 76 far 0 85 0 - 6.0-6.4 HB2 SER 38 - QD2 LEU 55 far 0 39 0 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 2408 from cnoeabs.peaks (1.85, 0.29, 21.33 ppm; 2.94 A): 1 out of 8 assignments used, quality = 1.00: * HB VAL 76 + QG2 VAL 76 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 12 - QG2 VAL 76 far 0 95 0 - 4.6-5.3 HB3 GLU 56 - QD2 LEU 55 far 0 58 0 - 6.6-7.5 HB VAL 103 - QG2 VAL 76 far 0 87 0 - 7.0-8.6 HB3 LEU 12 - QD2 LEU 55 far 0 55 0 - 7.6-8.3 HB ILE 67 - QD2 LEU 55 far 0 37 0 - 7.9-9.4 HB3 GLN 96 - QG2 VAL 76 far 0 82 0 - 8.0-11.5 HB VAL 103 - QD2 LEU 55 far 0 48 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 2409 from cnoeabs.peaks (0.29, 0.29, 21.33 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 VAL 76 + QG2 VAL 76 OK 100 100 - 100 QD2 LEU 55 + QD2 LEU 55 OK 33 33 - 100 Peak 2410 from cnoeabs.peaks (0.94, 0.29, 21.33 ppm; 2.66 A): 3 out of 9 assignments used, quality = 1.00: * QG1 VAL 76 + QG2 VAL 76 OK 100 100 100 100 1.9-2.1 2.1=100 QG1 VAL 14 + QG2 VAL 76 OK 73 100 85 87 3.4-4.4 2.1/10854=34, ~10930=22...(20) QG1 VAL 25 + QD2 LEU 55 OK 29 37 100 79 1.8-2.4 2.1/8071=32, 2.1/8150=15...(19) HG3 LYS 52 - QD2 LEU 55 far 0 63 0 - 6.2-7.3 QG2 THR 74 - QG2 VAL 76 far 0 91 0 - 6.2-6.6 HG13 ILE 28 - QD2 LEU 55 far 0 58 0 - 7.6-10.3 QG1 VAL 25 - QG2 VAL 76 far 0 70 0 - 7.9-9.9 HB2 LEU 15 - QG2 VAL 76 far 0 96 0 - 8.9-9.7 QG1 VAL 76 - QD2 LEU 55 far 0 63 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 2411 from cnoeabs.peaks (8.35, 0.29, 21.33 ppm; 3.75 A): 2 out of 7 assignments used, quality = 1.00: * H ILE 77 + QG2 VAL 76 OK 100 100 100 100 3.7-4.0 7091/2.1=70, 4.2=69...(16) H ALA 73 + QG2 VAL 76 OK 69 70 100 99 4.2-5.2 3.0/9903=54...(20) H VAL 103 - QG2 VAL 76 far 4 82 5 - 4.8-6.1 H ASP 53 - QD2 LEU 55 far 3 32 10 - 5.1-6.9 H ALA 73 - QD2 LEU 55 far 0 37 0 - 8.6-9.6 H VAL 103 - QD2 LEU 55 far 0 45 0 - 9.7-10.4 H GLN 89 - QG2 VAL 76 far 0 88 0 - 9.9-13.4 Violated in 5 structures by 0.01 A. Peak 2412 from cnoeabs.peaks (7.94, 0.94, 21.61 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: * H VAL 76 + QG1 VAL 76 OK 100 100 100 100 2.2-3.8 3.9=94, 2406/2.1=82...(12) H VAL 76 + QG2 THR 74 OK 68 90 80 95 5.1-5.4 3.6/9938=49, 7072/4.2=39...(9) H GLN 96 - QG1 VAL 76 far 0 84 0 - 7.5-10.3 HE21 GLN 96 - QG1 VAL 76 far 0 85 0 - 7.9-13.4 Violated in 0 structures by 0.00 A. Peak 2413 from cnoeabs.peaks (3.52, 0.94, 21.61 ppm; 2.96 A): 2 out of 6 assignments used, quality = 1.00: * HA VAL 76 + QG1 VAL 76 OK 99 100 100 99 2.3-3.2 3.2=79, 2393/2.1=61...(20) HA THR 74 + QG2 THR 74 OK 69 72 100 97 2.4-2.4 3.2=78, 3.0/7048=32...(16) HA THR 74 - QG1 VAL 76 far 4 85 5 - 4.4-6.6 HA VAL 76 - QG2 THR 74 far 0 90 0 - 6.8-7.0 HA PRO 43 - QG1 VAL 76 far 0 100 0 - 9.6-10.7 HA PRO 43 - QG2 THR 74 far 0 90 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 2414 from cnoeabs.peaks (1.85, 0.94, 21.61 ppm; 3.07 A): 1 out of 8 assignments used, quality = 1.00: * HB VAL 76 + QG1 VAL 76 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 12 - QG1 VAL 76 far 0 95 0 - 4.9-6.5 HB VAL 76 - QG2 THR 74 far 0 90 0 - 6.6-7.9 HB VAL 103 - QG1 VAL 76 far 0 87 0 - 7.4-9.1 HB3 GLN 96 - QG1 VAL 76 far 0 82 0 - 8.1-12.2 HB2 GLN 89 - QG1 VAL 76 far 0 98 0 - 8.4-13.1 HB2 LEU 17 - QG1 VAL 76 far 0 98 0 - 9.0-11.3 HB3 LEU 12 - QG2 THR 74 far 0 82 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 2415 from cnoeabs.peaks (0.29, 0.94, 21.61 ppm; 2.70 A): 1 out of 5 assignments used, quality = 1.00: * QG2 VAL 76 + QG1 VAL 76 OK 100 100 100 100 1.9-2.1 2.1=100 QG1 VAL 21 - QG1 VAL 76 poor 19 96 25 77 4.0-4.9 2.1/8500=51, 8866=13...(12) QG2 VAL 76 - QG2 THR 74 far 0 90 0 - 6.2-6.6 QG1 VAL 21 - QG2 THR 74 far 0 84 0 - 7.4-8.1 QD2 LEU 55 - QG1 VAL 76 far 0 63 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 2416 from cnoeabs.peaks (0.94, 0.94, 21.61 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 76 + QG1 VAL 76 OK 100 100 - 100 QG2 THR 74 + QG2 THR 74 OK 77 77 - 100 Peak 2417 from cnoeabs.peaks (8.35, 0.94, 21.61 ppm; 3.58 A): 2 out of 6 assignments used, quality = 0.99: * H ILE 77 + QG1 VAL 76 OK 99 100 100 99 2.1-3.6 7091/2.1=65, 4.2=60...(14) H ILE 77 + QG2 THR 74 OK 37 90 50 82 4.8-5.4 7093=27, 2337/3.2=27...(11) H ALA 73 - QG1 VAL 76 far 3 70 5 - 3.8-6.5 H VAL 103 - QG1 VAL 76 far 0 82 0 - 5.7-7.1 H ALA 73 - QG2 THR 74 far 0 57 0 - 5.9-6.0 H GLN 89 - QG1 VAL 76 far 0 88 0 - 8.4-12.1 Violated in 0 structures by 0.00 A. Peak 2418 from cnoeabs.peaks (8.35, 3.40, 66.01 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 77 + HA ILE 77 OK 100 100 100 100 2.7-2.9 3.0=100 H ALA 73 - HA ILE 77 far 0 70 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 2419 from cnoeabs.peaks (3.40, 3.40, 66.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 77 + HA ILE 77 OK 100 100 - 100 Peak 2420 from cnoeabs.peaks (1.46, 3.40, 66.01 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 77 + HA ILE 77 OK 100 100 100 100 3.0-3.0 3.0=100 QB ALA 47 - HA ILE 77 far 0 70 0 - 5.8-7.1 Violated in 0 structures by 0.00 A. Peak 2421 from cnoeabs.peaks (-0.33, 3.40, 66.01 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 77 + HA ILE 77 OK 100 100 100 100 2.4-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 2422 from cnoeabs.peaks (0.50, 3.40, 66.01 ppm; 3.74 A): 2 out of 4 assignments used, quality = 1.00: * HG12 ILE 77 + HA ILE 77 OK 100 100 100 100 2.4-2.9 4.1=75, 1.8/2423=70...(19) QG2 VAL 14 + HA ILE 77 OK 77 100 95 81 4.4-5.5 7097/3.0=25, 2.1/9983=24...(11) QD2 LEU 51 - HA ILE 77 far 0 88 0 - 7.8-8.7 HG3 LYS 98 - HA ILE 77 far 0 85 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 2423 from cnoeabs.peaks (1.57, 3.40, 66.01 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 77 + HA ILE 77 OK 100 100 100 100 2.4-3.0 4.1=84, 2.1/2424=72...(19) HB3 LEU 83 - HA ILE 77 far 0 96 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 2424 from cnoeabs.peaks (0.58, 3.40, 66.01 ppm; 3.76 A): 1 out of 4 assignments used, quality = 1.00: * QD1 ILE 77 + HA ILE 77 OK 100 100 100 100 3.8-3.9 3.9=90, 2465/3.2=67...(20) QD1 LEU 83 - HA ILE 77 far 0 96 0 - 6.5-7.5 QD2 LEU 83 - HA ILE 77 far 0 88 0 - 8.2-8.9 HB2 PRO 43 - HA ILE 77 far 0 100 0 - 8.5-11.3 Violated in 20 structures by 0.04 A. Peak 2425 from cnoeabs.peaks (8.45, 3.40, 66.01 ppm; 4.94 A): 1 out of 5 assignments used, quality = 1.00: * H ASN 78 + HA ILE 77 OK 100 100 100 100 3.5-3.5 3.6=100 H ALA 22 - HA ILE 77 far 5 100 5 - 6.3-8.0 H ASP 82 - HA ILE 77 far 0 99 0 - 6.8-7.7 H THR 74 - HA ILE 77 far 0 91 0 - 7.2-7.6 H TRP 48 - HA ILE 77 far 0 59 0 - 7.3-8.7 Violated in 0 structures by 0.00 A. Peak 2426 from cnoeabs.peaks (8.88, 3.40, 66.01 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * H TRP 80 + HA ILE 77 OK 100 100 100 100 3.6-4.0 7153=100, 7165/2428=73...(10) H LEU 15 - HA ILE 77 far 0 99 0 - 7.9-8.7 H ALA 24 - HA ILE 77 far 0 61 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 2427 from cnoeabs.peaks (3.24, 3.40, 66.01 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 80 + HA ILE 77 OK 100 100 100 100 3.1-5.3 1.8/2428=97, 3.6/7153=76...(4) Violated in 5 structures by 0.06 A. Peak 2428 from cnoeabs.peaks (3.47, 3.40, 66.01 ppm; 3.88 A): 1 out of 1 assignment used, quality = 0.95: * HB3 TRP 80 + HA ILE 77 OK 95 100 100 95 3.0-5.1 2538=54, 7165/7153=54...(6) Violated in 2 structures by 0.09 A. Peak 2429 from cnoeabs.peaks (3.54, 1.46, 37.28 ppm; 4.24 A): 1 out of 5 assignments used, quality = 1.00: * HA THR 74 + HB ILE 77 OK 100 100 100 100 2.9-3.1 2338=100, 9907/2.1=76...(14) HA VAL 76 - HB ILE 77 far 4 85 5 - 5.7-5.8 HA TRP 48 - HB ILE 77 far 0 65 0 - 6.3-7.4 HA PRO 43 - HB ILE 77 far 0 77 0 - 8.1-9.6 HD2 PRO 43 - HB ILE 77 far 0 96 0 - 9.0-12.1 Violated in 0 structures by 0.00 A. Peak 2430 from cnoeabs.peaks (8.35, 1.46, 37.28 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 77 + HB ILE 77 OK 100 100 100 100 2.3-2.5 7095=100, 2438/2.1=66...(16) H ALA 73 - HB ILE 77 far 0 70 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 2431 from cnoeabs.peaks (3.40, 1.46, 37.28 ppm; 4.68 A): 2 out of 3 assignments used, quality = 1.00: * HA ILE 77 + HB ILE 77 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 TRP 48 + HB ILE 77 OK 74 100 75 99 4.4-7.3 9322/3.2=68, ~8509=53...(9) HB3 PHE 40 - HB ILE 77 far 0 100 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 2432 from cnoeabs.peaks (1.46, 1.46, 37.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 77 + HB ILE 77 OK 100 100 - 100 Peak 2433 from cnoeabs.peaks (-0.33, 1.46, 37.28 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 77 + HB ILE 77 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2434 from cnoeabs.peaks (0.50, 1.46, 37.28 ppm; 4.60 A): 2 out of 3 assignments used, quality = 1.00: * HG12 ILE 77 + HB ILE 77 OK 100 100 100 100 2.5-3.0 3.0=100 QG2 VAL 14 + HB ILE 77 OK 43 100 55 78 5.6-6.5 2422/3.0=34...(5) QD2 LEU 51 - HB ILE 77 far 0 88 0 - 6.6-7.9 Violated in 0 structures by 0.00 A. Peak 2435 from cnoeabs.peaks (1.57, 1.46, 37.28 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 77 + HB ILE 77 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LEU 70 - HB ILE 77 far 0 71 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 2436 from cnoeabs.peaks (0.58, 1.46, 37.28 ppm; 3.77 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 77 + HB ILE 77 OK 100 100 100 100 2.2-2.4 3.2=100 HB2 PRO 43 - HB ILE 77 far 0 100 0 - 8.4-11.3 QD1 LEU 83 - HB ILE 77 far 0 96 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 2437 from cnoeabs.peaks (8.45, 1.46, 37.28 ppm; 4.47 A): 2 out of 5 assignments used, quality = 1.00: * H ASN 78 + HB ILE 77 OK 100 100 100 100 2.8-3.0 4.5=98, 4.7/7095=55...(9) H THR 74 + HB ILE 77 OK 89 91 100 98 5.0-5.3 3.0/2338=79, ~9907=44...(10) H TRP 48 - HB ILE 77 far 6 59 10 - 5.8-7.0 H ASP 82 - HB ILE 77 far 0 99 0 - 8.4-9.6 H ALA 22 - HB ILE 77 far 0 100 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 2438 from cnoeabs.peaks (8.35, -0.33, 14.52 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 77 + QG2 ILE 77 OK 100 100 100 100 3.7-3.8 4.0=89, 7095/2.1=78...(17) H ALA 73 - QG2 ILE 77 far 0 70 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 2439 from cnoeabs.peaks (3.40, -0.33, 14.52 ppm; 3.62 A): 2 out of 3 assignments used, quality = 1.00: * HA ILE 77 + QG2 ILE 77 OK 100 100 100 100 2.4-2.5 3.2=100 HB3 TRP 48 + QG2 ILE 77 OK 65 100 70 93 3.8-6.2 9322/2465=44, ~8509=30...(13) HB3 PHE 40 - QG2 ILE 77 far 0 100 0 - 7.5-9.0 Violated in 0 structures by 0.00 A. Peak 2440 from cnoeabs.peaks (1.46, -0.33, 14.52 ppm; 3.32 A): 2 out of 6 assignments used, quality = 1.00: * HB ILE 77 + QG2 ILE 77 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 47 + QG2 ILE 77 OK 49 70 95 74 3.8-4.9 8304/2465=34...(10) HG2 PRO 43 - QG2 ILE 77 far 0 93 0 - 7.0-8.8 HB3 LEU 51 - QG2 ILE 77 far 0 88 0 - 7.7-9.8 QB ALA 45 - QG2 ILE 77 far 0 100 0 - 7.9-8.7 HG LEU 70 - QG2 ILE 77 far 0 70 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 2441 from cnoeabs.peaks (-0.33, -0.33, 14.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 77 + QG2 ILE 77 OK 100 100 - 100 Peak 2442 from cnoeabs.peaks (0.50, -0.33, 14.52 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 77 + QG2 ILE 77 OK 100 100 100 100 2.2-3.2 3.1=100 QG2 VAL 14 - QG2 ILE 77 far 5 100 5 - 5.2-6.2 QD2 LEU 51 - QG2 ILE 77 far 0 88 0 - 6.3-7.5 Violated in 0 structures by 0.00 A. Peak 2443 from cnoeabs.peaks (1.57, -0.33, 14.52 ppm; 3.92 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 77 + QG2 ILE 77 OK 100 100 100 100 2.4-3.2 3.1=100 HG2 ARG 44 - QG2 ILE 77 far 0 100 0 - 8.0-11.5 HB2 LEU 70 - QG2 ILE 77 far 0 71 0 - 8.6-9.3 HG3 ARG 44 - QG2 ILE 77 far 0 100 0 - 8.6-11.5 HB3 LEU 83 - QG2 ILE 77 far 0 96 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 2444 from cnoeabs.peaks (0.58, -0.33, 14.52 ppm; 3.05 A): 1 out of 4 assignments used, quality = 1.00: * QD1 ILE 77 + QG2 ILE 77 OK 100 100 100 100 1.9-2.3 2465=100, 2464/2.1=38...(24) HB2 PRO 43 - QG2 ILE 77 far 0 100 0 - 5.1-7.5 QD1 LEU 83 - QG2 ILE 77 far 0 96 0 - 7.2-8.0 QD2 LEU 83 - QG2 ILE 77 far 0 88 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 2445 from cnoeabs.peaks (8.45, -0.33, 14.52 ppm; 4.48 A): 2 out of 5 assignments used, quality = 1.00: * H ASN 78 + QG2 ILE 77 OK 100 100 100 100 3.4-3.6 3.9=100 H TRP 48 + QG2 ILE 77 OK 47 59 100 79 4.2-5.6 ~9319=33, 9313/3.2=29...(7) H THR 74 - QG2 ILE 77 far 0 91 0 - 6.1-6.4 H ALA 22 - QG2 ILE 77 far 0 100 0 - 6.2-7.6 H ASP 82 - QG2 ILE 77 far 0 99 0 - 6.4-7.4 Violated in 0 structures by 0.00 A. Peak 2446 from cnoeabs.peaks (8.35, 0.50, 29.37 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 77 + HG12 ILE 77 OK 100 100 100 100 2.2-3.9 7098/1.8=86, 2462/2.1=86...(16) H ALA 73 - HG12 ILE 77 far 0 70 0 - 5.8-8.0 H VAL 103 - HG12 ILE 77 far 0 82 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 2447 from cnoeabs.peaks (3.40, 0.50, 29.37 ppm; 4.25 A): 2 out of 3 assignments used, quality = 1.00: * HA ILE 77 + HG12 ILE 77 OK 100 100 100 100 2.4-2.9 4.1=100 HB3 TRP 48 + HG12 ILE 77 OK 65 100 65 99 4.8-7.6 9322/2.1=71, ~8509=59...(12) HB3 PHE 40 - HG12 ILE 77 far 0 100 0 - 7.8-10.3 Violated in 0 structures by 0.00 A. Peak 2448 from cnoeabs.peaks (1.46, 0.50, 29.37 ppm; 4.33 A): 2 out of 5 assignments used, quality = 1.00: * HB ILE 77 + HG12 ILE 77 OK 100 100 100 100 2.5-3.0 3.0=100 QB ALA 47 + HG12 ILE 77 OK 62 70 100 89 3.9-5.1 8304/2.1=62, 2440/3.1=25...(8) HB3 LEU 51 - HG12 ILE 77 far 0 88 0 - 7.8-10.3 QB ALA 45 - HG12 ILE 77 far 0 100 0 - 9.2-10.8 HG2 PRO 43 - HG12 ILE 77 far 0 93 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 2449 from cnoeabs.peaks (-0.33, 0.50, 29.37 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 77 + HG12 ILE 77 OK 100 100 100 100 2.2-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 2450 from cnoeabs.peaks (0.50, 0.50, 29.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 77 + HG12 ILE 77 OK 100 100 - 100 Peak 2451 from cnoeabs.peaks (1.57, 0.50, 29.37 ppm; 3.52 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 77 + HG12 ILE 77 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 70 - HG12 ILE 77 far 0 71 0 - 8.9-10.6 HG2 ARG 44 - HG12 ILE 77 far 0 100 0 - 9.5-15.2 HB3 LYS 13 - HG12 ILE 77 far 0 82 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 2452 from cnoeabs.peaks (0.58, 0.50, 29.37 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 77 + HG12 ILE 77 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 PRO 43 - HG12 ILE 77 far 0 100 0 - 7.8-10.7 QD1 LEU 83 - HG12 ILE 77 far 0 96 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 2454 from cnoeabs.peaks (8.35, 1.57, 29.37 ppm; 4.09 A): 1 out of 6 assignments used, quality = 1.00: * H ILE 77 + HG13 ILE 77 OK 100 100 100 100 2.1-3.8 7098=100, 2462/2.1=83...(16) H ALA 73 - HG13 ILE 77 far 0 70 0 - 5.9-8.3 H ASP 53 - HB2 ARG 66 far 0 41 0 - 6.7-8.7 H ALA 73 - HB2 ARG 66 far 0 47 0 - 9.4-11.1 H VAL 103 - HG13 ILE 77 far 0 82 0 - 9.7-12.0 H ASP 53 - HB3 LYS 58 far 0 32 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 2455 from cnoeabs.peaks (3.40, 1.57, 29.37 ppm; 4.08 A): 2 out of 3 assignments used, quality = 1.00: * HA ILE 77 + HG13 ILE 77 OK 100 100 100 100 2.4-3.0 2423=100, 2424/2.1=78...(18) HB3 TRP 48 + HG13 ILE 77 OK 64 100 65 98 4.6-7.5 9322/2.1=66, ~8509=55...(8) HB3 PHE 40 - HG13 ILE 77 far 0 100 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 2456 from cnoeabs.peaks (1.46, 1.57, 29.37 ppm; 2.92 A): 2 out of 13 assignments used, quality = 1.00: * HB ILE 77 + HG13 ILE 77 OK 99 100 100 99 2.5-3.0 3.0=92, 2464/2.1=35...(15) HG3 LYS 58 + HB3 LYS 58 OK 62 63 100 99 2.2-2.9 3.0=95, 6750/6748=22...(20) HG LEU 70 - HB2 ARG 66 poor 17 47 50 74 3.5-5.6 2224=15, ~9708=11...(21) QB ALA 47 - HG13 ILE 77 poor 14 70 20 - 4.0-5.5 QB ALA 57 - HB3 LYS 58 far 0 53 0 - 4.4-5.2 HB3 LEU 51 - HB2 ARG 66 far 0 63 0 - 5.4-9.0 HG3 LYS 58 - HB2 ARG 66 far 0 78 0 - 6.1-9.9 QB ALA 57 - HB2 ARG 66 far 0 67 0 - 7.2-8.4 HB3 LEU 51 - HG13 ILE 77 far 0 88 0 - 7.5-10.2 HB2 LEU 36 - HB3 LYS 58 far 0 63 0 - 8.2-9.4 HB2 LEU 36 - HB2 ARG 66 far 0 78 0 - 8.3-10.2 QB ALA 45 - HG13 ILE 77 far 0 100 0 - 9.1-11.2 HG LEU 70 - HG13 ILE 77 far 0 70 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 2457 from cnoeabs.peaks (-0.33, 1.57, 29.37 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 77 + HG13 ILE 77 OK 100 100 100 100 2.4-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 2458 from cnoeabs.peaks (0.50, 1.57, 29.37 ppm; 3.55 A): 2 out of 7 assignments used, quality = 1.00: * HG12 ILE 77 + HG13 ILE 77 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 VAL 14 + HG13 ILE 77 OK 55 100 100 55 3.5-4.9 7097/7098=19...(7) HB2 LYS 52 - HB2 ARG 66 poor 14 58 25 - 4.7-7.5 QD2 LEU 51 - HG13 ILE 77 far 0 88 0 - 5.4-6.7 QD2 LEU 51 - HB2 ARG 66 far 0 63 0 - 5.7-7.5 HB2 LYS 52 - HB3 LYS 58 far 0 45 0 - 9.8-12.1 QD2 LEU 51 - HB3 LYS 58 far 0 50 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 2459 from cnoeabs.peaks (1.57, 1.57, 29.37 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG13 ILE 77 + HG13 ILE 77 OK 100 100 - 100 HB2 ARG 66 + HB2 ARG 66 OK 71 71 - 100 HB3 LYS 58 + HB3 LYS 58 OK 53 53 - 100 Peak 2460 from cnoeabs.peaks (0.58, 1.57, 29.37 ppm; 3.31 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 77 + HG13 ILE 77 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 PRO 43 - HG13 ILE 77 far 0 100 0 - 8.3-11.8 QD1 LEU 83 - HG13 ILE 77 far 0 96 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 2462 from cnoeabs.peaks (8.35, 0.58, 13.39 ppm; 3.53 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 77 + QD1 ILE 77 OK 100 100 100 100 3.5-3.7 7099=84, 7098/2.1=61...(17) H ALA 73 - QD1 ILE 77 far 0 70 0 - 5.1-5.8 H ASP 53 - QD1 ILE 77 far 0 61 0 - 8.5-10.0 H VAL 103 - QD1 ILE 77 far 0 82 0 - 9.4-10.2 Violated in 19 structures by 0.11 A. Peak 2463 from cnoeabs.peaks (3.40, 0.58, 13.39 ppm; 3.34 A): 2 out of 3 assignments used, quality = 1.00: * HA ILE 77 + QD1 ILE 77 OK 100 100 100 100 3.8-3.9 2424=70, 3.2/2465=54...(19) HB3 TRP 48 + QD1 ILE 77 OK 98 100 100 99 2.1-4.5 1.8/8509=63, 9322=47...(16) HB3 PHE 40 - QD1 ILE 77 far 0 100 0 - 5.7-7.3 Violated in 5 structures by 0.04 A. Peak 2464 from cnoeabs.peaks (1.46, 0.58, 13.39 ppm; 3.03 A): 2 out of 7 assignments used, quality = 1.00: * HB ILE 77 + QD1 ILE 77 OK 100 100 100 100 2.2-2.4 3.2=83, 2.1/2465=62...(17) QB ALA 47 + QD1 ILE 77 OK 62 70 100 90 2.1-3.3 8304=45, 3.6/11125=20...(14) HB3 LEU 51 - QD1 ILE 77 far 0 88 0 - 5.0-7.0 QB ALA 45 - QD1 ILE 77 far 0 100 0 - 7.1-8.0 HG LEU 70 - QD1 ILE 77 far 0 70 0 - 7.4-8.5 HG2 PRO 43 - QD1 ILE 77 far 0 93 0 - 8.2-9.8 HD3 LYS 13 - QD1 ILE 77 far 0 95 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 2465 from cnoeabs.peaks (-0.33, 0.58, 13.39 ppm; 3.00 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 77 + QD1 ILE 77 OK 100 100 100 100 1.9-2.3 2444=95, 2.1/2464=37...(24) Violated in 0 structures by 0.00 A. Peak 2466 from cnoeabs.peaks (0.50, 0.58, 13.39 ppm; 2.71 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 77 + QD1 ILE 77 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 51 - QD1 ILE 77 poor 14 88 25 62 3.9-5.0 9405/9319=17...(12) QG2 VAL 14 - QD1 ILE 77 far 5 100 5 - 4.0-5.0 HB2 LYS 52 - QD1 ILE 77 far 0 82 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 2467 from cnoeabs.peaks (1.57, 0.58, 13.39 ppm; 3.03 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 77 + QD1 ILE 77 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 70 - QD1 ILE 77 far 0 71 0 - 6.4-7.1 HG2 ARG 44 - QD1 ILE 77 far 0 100 0 - 8.2-11.3 HB3 LYS 13 - QD1 ILE 77 far 0 82 0 - 8.9-10.0 HG3 ARG 44 - QD1 ILE 77 far 0 100 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 2468 from cnoeabs.peaks (0.58, 0.58, 13.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 77 + QD1 ILE 77 OK 100 100 - 100 Peak 2469 from cnoeabs.peaks (8.45, 0.58, 13.39 ppm; 3.93 A): 3 out of 5 assignments used, quality = 1.00: * H ASN 78 + QD1 ILE 77 OK 98 100 100 98 4.7-4.9 3.9/2465=59, 3.6/2424=54...(13) H THR 74 + QD1 ILE 77 OK 90 91 100 99 4.0-4.8 3.0/8497=65, 3.6/9978=44...(15) H TRP 48 + QD1 ILE 77 OK 58 59 100 98 2.7-3.7 3.6/10789=62...(10) H ALA 22 - QD1 ILE 77 far 0 100 0 - 6.2-6.9 H ASP 82 - QD1 ILE 77 far 0 99 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 2470 from cnoeabs.peaks (8.45, 4.38, 55.64 ppm; 3.50 A): 2 out of 4 assignments used, quality = 1.00: * H ASN 78 + HA ASN 78 OK 100 100 100 100 2.9-2.9 2.9=100 H ASP 82 + HA ASN 78 OK 36 99 50 72 4.7-6.1 10632=34, 4.6/9989=29...(6) H THR 74 - HA ASN 78 far 0 91 0 - 8.3-8.7 H TRP 48 - HA ASN 78 far 0 59 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 2471 from cnoeabs.peaks (4.38, 4.38, 55.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 78 + HA ASN 78 OK 100 100 - 100 Peak 2472 from cnoeabs.peaks (2.84, 4.38, 55.64 ppm; 3.25 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 78 + HA ASN 78 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2473 from cnoeabs.peaks (2.90, 4.38, 55.64 ppm; 3.20 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 78 + HA ASN 78 OK 100 100 100 100 2.5-2.7 3.0=100 HB3 ASP 82 - HA ASN 78 far 0 63 0 - 5.4-7.6 Violated in 0 structures by 0.00 A. Peak 2474 from cnoeabs.peaks (7.57, 4.38, 55.64 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 78 + HA ASN 78 OK 100 100 100 100 4.3-4.4 4.5=97, 7122/2.9=56...(6) H GLU 75 - HA ASN 78 far 0 75 0 - 7.1-7.3 Violated in 4 structures by 0.00 A. Peak 2475 from cnoeabs.peaks (6.75, 4.38, 55.64 ppm; 4.78 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 78 + HA ASN 78 OK 100 100 100 100 4.4-4.6 4.5=100 HE21 GLN 86 - HA ASN 78 far 0 96 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 2476 from cnoeabs.peaks (8.16, 4.38, 55.64 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 79 + HA ASN 78 OK 100 100 100 100 3.5-3.6 3.6=100 HE3 TRP 42 - HA ASN 78 far 0 100 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 2477 from cnoeabs.peaks (4.05, 2.84, 37.16 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 75 + HB2 ASN 78 OK 100 100 100 100 2.4-2.7 2358=100, 2359/1.8=92...(13) Violated in 0 structures by 0.00 A. Peak 2478 from cnoeabs.peaks (8.45, 2.84, 37.16 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 78 + HB2 ASN 78 OK 100 100 100 100 2.1-2.4 4.1=97, 2486/1.8=67...(9) H ASP 82 - HB2 ASN 78 far 0 99 0 - 6.2-7.6 H THR 74 - HB2 ASN 78 far 0 91 0 - 6.5-7.2 Violated in 0 structures by 0.00 A. Peak 2479 from cnoeabs.peaks (4.38, 2.84, 37.16 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 78 + HB2 ASN 78 OK 100 100 100 100 3.0-3.0 3.0=100 HA ASP 82 - HB2 ASN 78 far 0 65 0 - 8.1-10.1 Violated in 0 structures by 0.00 A. Peak 2480 from cnoeabs.peaks (2.84, 2.84, 37.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 78 + HB2 ASN 78 OK 100 100 - 100 Peak 2481 from cnoeabs.peaks (2.90, 2.84, 37.16 ppm; 2.90 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 78 + HB2 ASN 78 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 82 - HB2 ASN 78 far 0 63 0 - 6.1-8.5 Violated in 0 structures by 0.00 A. Peak 2482 from cnoeabs.peaks (7.57, 2.84, 37.16 ppm; 3.79 A): 2 out of 2 assignments used, quality = 1.00: * HD21 ASN 78 + HB2 ASN 78 OK 100 100 100 100 2.2-2.4 3.5=100 H GLU 75 + HB2 ASN 78 OK 72 75 100 96 4.6-5.1 3.0/2358=56, ~2359=36...(11) Violated in 0 structures by 0.00 A. Peak 2483 from cnoeabs.peaks (6.75, 2.84, 37.16 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 78 + HB2 ASN 78 OK 100 100 100 100 3.5-3.5 3.5=100 HE21 GLN 86 - HB2 ASN 78 far 0 96 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 2484 from cnoeabs.peaks (8.16, 2.84, 37.16 ppm; 4.62 A): 1 out of 1 assignment used, quality = 0.99: * H PHE 79 + HB2 ASN 78 OK 99 100 100 99 2.6-3.1 4.6=99 Violated in 0 structures by 0.00 A. Peak 2485 from cnoeabs.peaks (4.05, 2.90, 37.16 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 75 + HB3 ASN 78 OK 100 100 100 100 3.8-4.2 2359=100, 2358/1.8=94...(12) Violated in 0 structures by 0.00 A. Peak 2486 from cnoeabs.peaks (8.45, 2.90, 37.16 ppm; 4.06 A): 1 out of 4 assignments used, quality = 1.00: * H ASN 78 + HB3 ASN 78 OK 100 100 100 100 3.4-3.6 4.1=99, 2478/1.8=77...(8) H ASP 82 - HB3 ASN 78 poor 12 99 30 40 5.3-6.6 10632/3.0=25...(3) H ASP 82 - HB2 ASN 85 far 0 77 0 - 6.1-8.5 H THR 74 - HB3 ASN 78 far 0 91 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 2487 from cnoeabs.peaks (4.38, 2.90, 37.16 ppm; 3.24 A): 2 out of 4 assignments used, quality = 1.00: * HA ASN 78 + HB3 ASN 78 OK 100 100 100 100 2.5-2.7 3.0=100 HA ASN 85 + HB2 ASN 85 OK 65 65 100 100 2.2-3.0 3.0=100 HA ASP 82 - HB2 ASN 85 poor 13 45 55 55 3.5-5.9 10389/3.5=24...(5) HA ASP 82 - HB3 ASN 78 far 0 65 0 - 6.7-8.8 Violated in 0 structures by 0.00 A. Peak 2488 from cnoeabs.peaks (2.84, 2.90, 37.16 ppm; 2.85 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 78 + HB3 ASN 78 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 88 - HB2 ASN 85 far 0 45 0 - 8.1-10.9 Violated in 0 structures by 0.00 A. Peak 2489 from cnoeabs.peaks (2.90, 2.90, 37.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 78 + HB3 ASN 78 OK 100 100 - 100 HB2 ASN 85 + HB2 ASN 85 OK 79 79 - 100 Peak 2490 from cnoeabs.peaks (7.57, 2.90, 37.16 ppm; 3.60 A): 2 out of 4 assignments used, quality = 1.00: * HD21 ASN 78 + HB3 ASN 78 OK 100 100 100 100 2.7-3.0 3.5=100 H GLN 86 + HB2 ASN 85 OK 74 79 100 94 2.7-4.3 7493=59, 7494/1.8=57...(8) H GLU 75 - HB3 ASN 78 far 0 75 0 - 6.3-6.8 HD22 ASN 87 - HB2 ASN 85 far 0 72 0 - 6.4-7.5 Violated in 0 structures by 0.00 A. Peak 2491 from cnoeabs.peaks (6.75, 2.90, 37.16 ppm; 4.41 A): 1 out of 4 assignments used, quality = 1.00: * HD22 ASN 78 + HB3 ASN 78 OK 100 100 100 100 3.7-3.8 3.5=100 HE21 GLN 86 - HB2 ASN 85 far 0 71 0 - 6.5-8.6 HE21 GLN 89 - HB2 ASN 85 far 0 77 0 - 8.0-16.7 HE21 GLN 86 - HB3 ASN 78 far 0 96 0 - 8.3-11.0 Violated in 0 structures by 0.00 A. Peak 2492 from cnoeabs.peaks (8.16, 2.90, 37.16 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 79 + HB3 ASN 78 OK 100 100 100 100 3.1-3.8 7141=100, 2484/1.8=73...(7) Violated in 0 structures by 0.00 A. Peak 2493 from cnoeabs.peaks (8.16, 4.74, 60.43 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 79 + HA PHE 79 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2494 from cnoeabs.peaks (4.74, 4.74, 60.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 79 + HA PHE 79 OK 100 100 - 100 Peak 2495 from cnoeabs.peaks (3.79, 4.74, 60.43 ppm; 3.58 A): 2 out of 4 assignments used, quality = 1.00: * HB2 PHE 79 + HA PHE 79 OK 100 100 100 100 2.3-3.0 3.0=100 HA TRP 80 + HA PHE 79 OK 82 94 100 88 4.8-4.9 ~7150=22, ~7156=22...(14) HA LYS 84 - HA PHE 79 far 0 96 0 - 8.9-10.1 HA LYS 98 - HA PHE 79 far 0 90 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 2496 from cnoeabs.peaks (3.67, 4.74, 60.43 ppm; 6.00 A): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 79 + HA PHE 79 OK 100 100 100 100 2.4-3.0 3.0=100 HA LEU 83 + HA PHE 79 OK 57 92 75 82 6.3-8.1 5669/2497=36...(8) Violated in 0 structures by 0.00 A. Peak 2497 from cnoeabs.peaks (7.68, 4.74, 60.43 ppm; 3.47 A): 1 out of 3 assignments used, quality = 0.98: * QD PHE 79 + HA PHE 79 OK 98 100 100 98 2.0-2.9 3.7=80, 7147/3.0=46...(12) H LYS 84 - HA PHE 79 far 0 85 0 - 6.2-7.4 HE3 TRP 16 - HA PHE 79 far 0 100 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 2500 from cnoeabs.peaks (8.88, 4.74, 60.43 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * H TRP 80 + HA PHE 79 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2501 from cnoeabs.peaks (3.52, 3.79, 40.05 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 76 + HB2 PHE 79 OK 100 100 100 100 2.7-3.9 2398/1.8=94, 9920/2.4=71...(16) HA THR 74 - HB2 PHE 79 far 0 85 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 2502 from cnoeabs.peaks (8.16, 3.79, 40.05 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 79 + HB2 PHE 79 OK 100 100 100 100 2.3-3.1 7145=100, 7146/1.8=89...(12) Violated in 0 structures by 0.00 A. Peak 2503 from cnoeabs.peaks (4.74, 3.79, 40.05 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 79 + HB2 PHE 79 OK 100 100 100 100 2.3-3.0 3.0=100 HA TRP 16 - HB2 PHE 79 far 0 77 0 - 9.0-12.2 Violated in 0 structures by 0.00 A. Peak 2504 from cnoeabs.peaks (3.79, 3.79, 40.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 79 + HB2 PHE 79 OK 100 100 - 100 Peak 2505 from cnoeabs.peaks (3.67, 3.79, 40.05 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 79 + HB2 PHE 79 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 83 - HB2 PHE 79 far 0 92 0 - 7.0-9.0 HA GLN 96 - HB2 PHE 79 far 0 79 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 2506 from cnoeabs.peaks (7.68, 3.79, 40.05 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 79 + HB2 PHE 79 OK 100 100 100 100 2.3-2.8 2.4=100 HE3 TRP 16 - HB2 PHE 79 far 0 100 0 - 7.1-11.0 H LYS 84 - HB2 PHE 79 far 0 85 0 - 7.2-9.0 Violated in 0 structures by 0.00 A. Peak 2509 from cnoeabs.peaks (8.88, 3.79, 40.05 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: * H TRP 80 + HB2 PHE 79 OK 100 100 100 100 2.2-4.1 4.7=96, 7159/1.8=93...(22) Violated in 0 structures by 0.00 A. Peak 2510 from cnoeabs.peaks (3.52, 3.67, 40.05 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 76 + HB3 PHE 79 OK 100 100 100 100 2.5-3.6 2398=100, 2501/1.8=80...(18) HA THR 74 - HB3 PHE 79 far 0 85 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 2511 from cnoeabs.peaks (8.16, 3.67, 40.05 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 79 + HB3 PHE 79 OK 100 100 100 100 2.1-2.8 7146=100, 7145/1.8=93...(7) Violated in 0 structures by 0.00 A. Peak 2512 from cnoeabs.peaks (4.74, 3.67, 40.05 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 79 + HB3 PHE 79 OK 100 100 100 100 2.4-3.0 3.0=100 HA TRP 16 - HB3 PHE 79 far 0 77 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 2513 from cnoeabs.peaks (3.79, 3.67, 40.05 ppm; 3.55 A): 2 out of 4 assignments used, quality = 1.00: * HB2 PHE 79 + HB3 PHE 79 OK 100 100 100 100 1.8-1.8 1.8=100 HA TRP 80 + HB3 PHE 79 OK 36 94 40 96 4.1-5.6 2.9/7159=50, ~2509=26...(17) HA ALA 73 - HB3 PHE 79 far 0 90 0 - 7.8-8.9 HA LYS 98 - HB3 PHE 79 far 0 90 0 - 8.3-11.1 Violated in 0 structures by 0.00 A. Peak 2514 from cnoeabs.peaks (3.67, 3.67, 40.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 79 + HB3 PHE 79 OK 100 100 - 100 Peak 2515 from cnoeabs.peaks (7.68, 3.67, 40.05 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 79 + HB3 PHE 79 OK 100 100 100 100 2.3-2.7 2.4=100 HE3 TRP 16 - HB3 PHE 79 far 0 100 0 - 7.3-9.9 H LYS 84 - HB3 PHE 79 far 0 85 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 2518 from cnoeabs.peaks (8.88, 3.67, 40.05 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: * H TRP 80 + HB3 PHE 79 OK 100 100 100 100 2.4-3.8 7159=100, 2509/1.8=79...(15) Violated in 0 structures by 0.00 A. Peak 2519 from cnoeabs.peaks (8.88, 3.77, 62.23 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * H TRP 80 + HA TRP 80 OK 100 100 100 100 2.8-2.8 2.9=100 H LEU 15 - HA TRP 80 far 0 99 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 2520 from cnoeabs.peaks (3.77, 3.77, 62.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TRP 80 + HA TRP 80 OK 100 100 - 100 Peak 2521 from cnoeabs.peaks (3.24, 3.77, 62.23 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 80 + HA TRP 80 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2522 from cnoeabs.peaks (3.47, 3.77, 62.23 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TRP 80 + HA TRP 80 OK 100 100 100 100 2.2-3.0 3.0=100 HA ALA 95 - HA TRP 80 far 0 100 0 - 7.6-17.1 Violated in 0 structures by 0.00 A. Peak 2524 from cnoeabs.peaks (7.30, 3.77, 62.23 ppm; 4.22 A): 2 out of 8 assignments used, quality = 0.96: * HE3 TRP 80 + HA TRP 80 OK 92 100 100 92 3.3-4.9 4.7=70, 7167/2.9=34...(9) QE PHE 79 + HA TRP 80 OK 51 100 55 93 4.0-6.5 ~7160=38, 2.2/10006=37...(15) HE22 GLN 86 - HA TRP 80 poor 11 81 40 33 5.5-6.7 10587/10580=18...(4) QD PHE 99 - HA TRP 80 far 0 100 0 - 6.6-8.1 HE22 GLN 81 - HA TRP 80 far 0 71 0 - 6.7-9.5 QE PHE 104 - HA TRP 80 far 0 99 0 - 6.8-9.7 H ASN 20 - HA TRP 80 far 0 99 0 - 8.5-11.2 HH2 TRP 42 - HA TRP 80 far 0 87 0 - 9.9-12.7 Violated in 7 structures by 0.04 A. Peak 2529 from cnoeabs.peaks (8.88, 3.24, 28.94 ppm; 5.21 A): 1 out of 2 assignments used, quality = 1.00: * H TRP 80 + HB2 TRP 80 OK 100 100 100 100 2.1-3.4 3.6=100 H LEU 15 - HB2 TRP 80 far 0 99 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 2530 from cnoeabs.peaks (3.77, 3.24, 28.94 ppm; 5.80 A): 2 out of 4 assignments used, quality = 1.00: * HA TRP 80 + HB2 TRP 80 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PHE 79 + HB2 TRP 80 OK 93 94 100 99 4.2-6.9 2509/3.6=77, 2540/1.8=42...(10) HA LYS 84 - HB2 TRP 80 poor 17 70 25 - 6.2-8.8 HB3 TRP 16 - HB2 TRP 80 far 15 100 15 - 6.7-9.2 Violated in 0 structures by 0.00 A. Peak 2531 from cnoeabs.peaks (3.24, 3.24, 28.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 80 + HB2 TRP 80 OK 100 100 - 100 Peak 2532 from cnoeabs.peaks (3.47, 3.24, 28.94 ppm; 5.54 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TRP 80 + HB2 TRP 80 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 95 - HB2 TRP 80 far 0 100 0 - 8.0-17.0 Violated in 0 structures by 0.00 A. Peak 2534 from cnoeabs.peaks (7.30, 3.24, 28.94 ppm; 6.00 A): 3 out of 9 assignments used, quality = 1.00: * HE3 TRP 80 + HB2 TRP 80 OK 100 100 100 100 2.6-4.2 4.2=100 QE PHE 79 + HB2 TRP 80 OK 86 100 90 96 4.8-8.0 ~10006=37, ~5668=35...(9) QD PHE 99 + HB2 TRP 80 OK 39 100 70 55 6.3-8.2 10912/3.6=32, ~10886=11...(8) QE PHE 104 - HB2 TRP 80 poor 13 99 65 21 6.1-9.4 8885/11271=17, 10842/1.8=3 HE22 GLN 81 - HB2 TRP 80 far 11 71 15 - 6.6-10.4 HE22 GLN 86 - HB2 TRP 80 far 0 81 0 - 7.7-9.0 H ASN 20 - HB2 TRP 80 far 0 99 0 - 7.7-9.9 HH2 TRP 42 - HB2 TRP 80 far 0 87 0 - 8.5-12.0 HZ3 TRP 42 - HB2 TRP 80 far 0 65 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 2538 from cnoeabs.peaks (3.40, 3.47, 28.94 ppm; 4.76 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 77 + HB3 TRP 80 OK 100 100 100 100 3.0-5.1 2428=100, 2427/1.8=76...(6) HB3 TRP 48 - HB3 TRP 80 far 0 100 0 - 9.5-13.0 Violated in 1 structures by 0.02 A. Peak 2539 from cnoeabs.peaks (8.88, 3.47, 28.94 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: * H TRP 80 + HB3 TRP 80 OK 100 100 100 100 2.1-3.4 3.6=100 H LEU 15 - HB3 TRP 80 far 0 99 0 - 8.1-9.6 Violated in 0 structures by 0.00 A. Peak 2540 from cnoeabs.peaks (3.77, 3.47, 28.94 ppm; 4.92 A): 2 out of 4 assignments used, quality = 1.00: * HA TRP 80 + HB3 TRP 80 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PHE 79 + HB3 TRP 80 OK 77 94 85 96 3.9-6.9 4.7/7165=65, 2530/1.8=28...(12) HB3 TRP 16 - HB3 TRP 80 far 0 100 0 - 7.3-10.4 HA LYS 84 - HB3 TRP 80 far 0 70 0 - 7.5-9.0 Violated in 0 structures by 0.00 A. Peak 2541 from cnoeabs.peaks (3.24, 3.47, 28.94 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 80 + HB3 TRP 80 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2542 from cnoeabs.peaks (3.47, 3.47, 28.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 80 + HB3 TRP 80 OK 100 100 - 100 Peak 2544 from cnoeabs.peaks (7.30, 3.47, 28.94 ppm; 5.36 A): 2 out of 9 assignments used, quality = 1.00: * HE3 TRP 80 + HB3 TRP 80 OK 100 100 100 100 2.4-4.2 4.2=100 QE PHE 79 + HB3 TRP 80 OK 47 100 50 94 4.7-8.2 7167/7165=31, ~10006=31...(11) QD PHE 99 - HB3 TRP 80 poor 16 100 25 65 6.3-8.5 10912/3.6=26...(8) HE22 GLN 81 - HB3 TRP 80 poor 14 71 20 - 6.1-10.5 QE PHE 104 - HB3 TRP 80 far 5 99 5 - 5.8-9.6 HH2 TRP 42 - HB3 TRP 80 far 0 87 0 - 7.3-11.0 H ASN 20 - HB3 TRP 80 far 0 99 0 - 7.9-10.4 HE22 GLN 86 - HB3 TRP 80 far 0 81 0 - 7.9-9.0 HZ3 TRP 42 - HB3 TRP 80 far 0 65 0 - 8.8-12.4 Violated in 0 structures by 0.00 A. Peak 2548 from cnoeabs.peaks (1.35, 1.35, 26.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 83 + HG LEU 83 OK 100 100 - 100 Peak 2549 from cnoeabs.peaks (0.56, 1.35, 26.27 ppm; 3.06 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 83 + HG LEU 83 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 83 + HG LEU 83 OK 59 59 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2550 from cnoeabs.peaks (0.60, 1.35, 26.27 ppm; 3.00 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 83 + HG LEU 83 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 83 + HG LEU 83 OK 59 59 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2551 from cnoeabs.peaks (1.35, 0.56, 22.31 ppm; 2.59 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 83 + QD2 LEU 83 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 LYS 88 + QD2 LEU 83 OK 63 77 85 96 1.9-4.3 3.0/10565=34, 10075=28...(29) HG3 LYS 84 - QD2 LEU 83 far 0 87 0 - 5.9-8.1 QB ALA 93 - QD2 LEU 83 far 0 59 0 - 6.6-11.9 HD3 LYS 84 - QD2 LEU 83 far 0 92 0 - 6.9-9.2 Violated in 0 structures by 0.00 A. Peak 2552 from cnoeabs.peaks (0.56, 0.56, 22.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 83 + QD2 LEU 83 OK 100 100 - 100 Peak 2553 from cnoeabs.peaks (0.60, 0.56, 22.31 ppm; diagonal): 1 out of 1 assignment used, quality = 0.59: QD2 LEU 83 + QD2 LEU 83 OK 59 59 - 100 Reference assignment not found: QD1 LEU 83 - QD2 LEU 83 Peak 2554 from cnoeabs.peaks (1.35, 0.60, 26.39 ppm; 3.08 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 83 + QD1 LEU 83 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 LYS 88 + QD1 LEU 83 OK 22 77 30 96 3.9-5.7 10075/2.1=38, ~10565=21...(28) HG3 LYS 84 - QD1 LEU 83 far 0 87 0 - 5.2-8.2 QB ALA 93 - QD1 LEU 83 far 0 59 0 - 5.4-10.6 HD3 LYS 84 - QD1 LEU 83 far 0 92 0 - 6.0-8.8 HG LEU 17 - QD1 LEU 83 far 0 73 0 - 8.2-10.5 Violated in 0 structures by 0.00 A. Peak 2555 from cnoeabs.peaks (0.56, 0.60, 26.39 ppm; diagonal): 1 out of 1 assignment used, quality = 0.59: QD1 LEU 83 + QD1 LEU 83 OK 59 59 - 100 Reference assignment not found: QD2 LEU 83 - QD1 LEU 83 Peak 2556 from cnoeabs.peaks (0.60, 0.60, 26.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 83 + QD1 LEU 83 OK 100 100 - 100 Peak 2557 from cnoeabs.peaks (2.25, 2.25, 34.01 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 GLN 89 + HG2 GLN 89 OK 100 100 - 100 HG3 GLN 89 + HG3 GLN 89 OK 97 97 - 100 HG2 GLN 96 + HG2 GLN 96 OK 72 72 - 100 HG2 GLN 86 + HG2 GLN 86 OK 28 28 - 100 Peak 2558 from cnoeabs.peaks (2.24, 2.25, 34.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 GLN 89 + HG3 GLN 89 OK 99 99 - 100 HG2 GLN 89 + HG2 GLN 89 OK 99 99 - 100 HG2 GLN 96 + HG2 GLN 96 OK 59 59 - 100 Reference assignment not found: HG3 GLN 89 - HG2 GLN 89 Peak 2559 from cnoeabs.peaks (2.25, 2.24, 34.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 GLN 89 + HG3 GLN 89 OK 99 99 - 100 HG2 GLN 89 + HG2 GLN 89 OK 99 99 - 100 HG2 GLN 96 + HG2 GLN 96 OK 59 59 - 100 Reference assignment not found: HG2 GLN 89 - HG3 GLN 89 Peak 2560 from cnoeabs.peaks (2.24, 2.24, 34.01 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 GLN 89 + HG3 GLN 89 OK 100 100 - 100 HG2 GLN 89 + HG2 GLN 89 OK 97 97 - 100 HG2 GLN 96 + HG2 GLN 96 OK 47 47 - 100 HG3 GLN 96 + HG3 GLN 96 OK 30 30 - 100 Peak 2561 from cnoeabs.peaks (0.78, 0.78, 16.92 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG2 ILE 90 + QG2 ILE 90 OK 100 100 - 100 QG2 ILE 28 + QG2 ILE 28 OK 100 100 - 100 QG2 ILE 23 + QG2 ILE 23 OK 73 73 - 100 Peak 2562 from cnoeabs.peaks (2.13, 0.78, 16.92 ppm; 4.00 A): 3 out of 5 assignments used, quality = 1.00: * HG12 ILE 90 + QG2 ILE 90 OK 100 100 100 100 2.1-3.2 3.2=100 HB3 GLU 94 + QG2 ILE 90 OK 67 96 70 99 1.9-10.7 3.0/10117=52...(26) HG2 GLU 94 + QG2 ILE 90 OK 59 99 60 100 2.7-8.6 10114=78, 1.8/10117=66...(30) HG12 ILE 90 - QG2 ILE 23 far 0 88 0 - 9.4-15.6 HB3 GLU 54 - QG2 ILE 23 far 0 86 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 2563 from cnoeabs.peaks (1.95, 0.78, 16.92 ppm; 3.18 A): 3 out of 23 assignments used, quality = 1.00: * HG13 ILE 90 + QG2 ILE 90 OK 99 100 100 99 2.1-3.2 3.2=99 HB ILE 90 + QG2 ILE 90 OK 71 71 100 100 2.1-2.1 2.1=100 HB2 GLU 94 + QG2 ILE 90 OK 44 84 60 87 2.1-9.4 3.0/10117=32...(20) HB3 GLN 89 - QG2 ILE 90 far 15 100 15 - 3.8-7.0 HB2 LYS 31 - QG2 ILE 28 far 0 84 0 - 5.2-7.1 HB3 GLN 27 - QG2 ILE 28 far 0 86 0 - 6.0-7.0 HB2 GLN 27 - QG2 ILE 28 far 0 90 0 - 6.0-7.1 HB2 GLN 72 - QG2 ILE 23 far 0 48 0 - 6.4-8.2 HB VAL 69 - QG2 ILE 23 far 0 78 0 - 6.6-7.8 HB3 GLU 101 - QG2 ILE 28 far 0 99 0 - 7.9-12.9 HB3 GLN 19 - QG2 ILE 90 far 0 84 0 - 8.3-15.7 HB3 GLU 101 - QG2 ILE 23 far 0 86 0 - 8.4-10.4 HB3 LEU 70 - QG2 ILE 23 far 0 87 0 - 9.1-9.6 HG3 PRO 43 - QG2 ILE 23 far 0 65 0 - 9.2-10.8 HG2 PRO 100 - QG2 ILE 23 far 0 86 0 - 9.2-12.3 HG2 PRO 100 - QG2 ILE 90 far 0 99 0 - 9.5-19.4 HB2 GLN 72 - QG2 ILE 90 far 0 61 0 - 9.5-19.1 HG13 ILE 90 - QG2 ILE 23 far 0 88 0 - 9.5-16.3 HB VAL 69 - QG2 ILE 28 far 0 93 0 - 9.5-11.2 HG3 PRO 100 - QG2 ILE 23 far 0 86 0 - 9.7-13.3 HB ILE 90 - QG2 ILE 23 far 0 57 0 - 9.9-15.9 HG3 PRO 100 - QG2 ILE 90 far 0 99 0 - 9.9-19.0 HB2 GLU 54 - QG2 ILE 23 far 0 88 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 2564 from cnoeabs.peaks (0.66, 0.78, 16.92 ppm; 2.40 A): 4 out of 8 assignments used, quality = 0.98: QD1 ILE 28 + QG2 ILE 28 OK 86 88 100 97 1.7-3.2 2.1/763=42, 3.2=41...(32) * QD1 ILE 90 + QG2 ILE 90 OK 70 100 100 70 1.8-3.3 3.2=42, 2.1/2563=16...(16) QD2 LEU 12 + QG2 ILE 23 OK 36 57 100 64 2.8-3.6 2.1/8931=15, 8777/2.1=11...(19) QG2 VAL 21 + QG2 ILE 23 OK 26 51 100 50 2.8-3.5 11149=34, 2.1/8141=10...(7) QG2 VAL 21 - QG2 ILE 90 far 0 65 0 - 5.2-10.7 QD2 LEU 12 - QG2 ILE 90 far 0 71 0 - 7.4-15.0 QD1 ILE 90 - QG2 ILE 23 far 0 88 0 - 8.0-13.9 QD2 LEU 12 - QG2 ILE 28 far 0 70 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 2565 from cnoeabs.peaks (0.78, 2.13, 29.27 ppm; 4.48 A): 5 out of 14 assignments used, quality = 1.00: * QG2 ILE 90 + HG12 ILE 90 OK 100 100 100 100 2.1-3.2 3.2=100 QD2 LEU 36 + HB3 GLU 54 OK 75 98 95 81 4.3-6.2 8247/9189=34...(10) QG2 ILE 90 + HB3 GLU 94 OK 66 95 70 100 1.9-10.7 10117/3.0=60...(26) HB3 LEU 55 + HB3 GLU 54 OK 56 96 75 78 5.1-6.2 4.0/1638=61, ~1973=19...(7) QD1 ILE 67 + HB2 GLU 63 OK 50 50 100 100 3.8-5.2 9750/3.0=67, 8441/4.4=44...(21) QG2 VAL 69 - HB3 GLU 54 poor 10 99 40 24 5.7-6.6 8455/1449=17...(3) HG2 LYS 52 - HB3 GLU 54 far 0 96 0 - 6.2-7.9 QD1 ILE 23 - HB3 GLU 54 far 0 80 0 - 7.0-8.2 HB3 LEU 55 - HB2 GLU 63 far 0 56 0 - 7.7-9.1 QD1 ILE 67 - HB3 GLU 54 far 0 89 0 - 8.8-11.9 QG2 VAL 69 - HB2 GLU 63 far 0 60 0 - 8.9-9.5 QG2 ILE 23 - HG12 ILE 90 far 0 90 0 - 9.4-15.6 QG2 ILE 23 - HB3 GLU 54 far 0 87 0 - 9.6-10.8 QD1 ILE 11 - HB3 GLU 94 far 0 88 0 - 9.7-17.4 Violated in 0 structures by 0.00 A. Peak 2566 from cnoeabs.peaks (2.13, 2.13, 29.27 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG12 ILE 90 + HG12 ILE 90 OK 100 100 - 100 HB3 GLU 54 + HB3 GLU 54 OK 98 98 - 100 HB3 GLU 94 + HB3 GLU 94 OK 88 88 - 100 HB2 GLU 63 + HB2 GLU 63 OK 30 30 - 100 Peak 2567 from cnoeabs.peaks (1.95, 2.13, 29.27 ppm; 2.48 A): 5 out of 17 assignments used, quality = 1.00: * HG13 ILE 90 + HG12 ILE 90 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 54 + HB3 GLU 54 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 GLU 94 + HB3 GLU 94 OK 75 75 100 100 1.8-1.8 1.8=100 HB ILE 90 + HG12 ILE 90 OK 56 71 100 79 2.3-3.0 3.0=56, ~3554=10...(11) HB3 GLU 63 + HB2 GLU 63 OK 56 56 100 100 1.8-1.8 1.8=100 HB ILE 90 - HB3 GLU 94 poor 19 63 30 - 2.0-12.1 HG13 ILE 90 - HB3 GLU 94 poor 18 95 30 65 2.0-10.4 ~10115=11, ~10118=10...(24) HB2 GLU 94 - HG12 ILE 90 poor 17 84 20 - 2.2-9.2 HB3 GLN 89 - HG12 ILE 90 far 5 100 5 - 3.9-9.0 HB3 GLN 89 - HB3 GLU 94 far 0 95 0 - 4.1-16.5 HB VAL 69 - HB3 GLU 54 far 0 92 0 - 8.2-9.2 HB2 GLN 27 - HB3 GLU 54 far 0 88 0 - 8.4-10.9 HB3 GLN 27 - HB3 GLU 54 far 0 84 0 - 8.8-10.7 HG3 PRO 100 - HB3 GLU 94 far 0 93 0 - 9.2-14.0 HG2 PRO 100 - HB3 GLU 94 far 0 93 0 - 9.6-14.6 HB3 LEU 70 - HB2 GLU 63 far 0 59 0 - 9.6-10.5 HB3 LEU 70 - HB3 GLU 54 far 0 99 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 2568 from cnoeabs.peaks (0.66, 2.13, 29.27 ppm; 3.94 A): 2 out of 6 assignments used, quality = 1.00: * QD1 ILE 90 + HG12 ILE 90 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 90 + HB3 GLU 94 OK 71 95 75 99 1.9-8.4 10115/3.0=63...(23) QG2 VAL 21 - HG12 ILE 90 far 0 65 0 - 6.8-12.3 QD2 LEU 12 - HB3 GLU 54 far 0 69 0 - 9.6-10.7 QG2 VAL 21 - HB3 GLU 94 far 0 57 0 - 9.7-13.2 QD2 LEU 12 - HG12 ILE 90 far 0 71 0 - 9.8-16.9 Violated in 0 structures by 0.00 A. Peak 2569 from cnoeabs.peaks (0.78, 1.95, 29.27 ppm; 4.20 A): 5 out of 25 assignments used, quality = 1.00: * QG2 ILE 90 + HG13 ILE 90 OK 100 100 100 100 2.1-3.2 3.2=100 QD1 ILE 67 + HB3 GLU 63 OK 87 87 100 100 3.0-5.2 10469/1.8=76...(23) QD2 LEU 36 + HB2 GLU 54 OK 84 99 100 85 3.7-5.5 8247/9192=33, 9169=24...(15) QG2 ILE 90 + HB2 GLU 94 OK 52 82 65 99 2.1-9.4 10117/3.0=54...(29) HB3 LEU 55 + HB2 GLU 54 OK 39 97 50 79 5.3-6.1 4.0/6698=58, 3.0/1973=24...(9) QG2 VAL 69 - HB2 GLU 54 far 0 100 0 - 6.2-6.9 QD1 ILE 11 - HB3 GLU 101 far 0 94 0 - 6.3-9.3 HG2 LYS 52 - HB2 GLU 54 far 0 97 0 - 6.3-8.3 QG2 ILE 23 - HB2 GLN 72 far 0 49 0 - 6.4-8.2 QG2 VAL 69 - HB2 GLN 72 far 0 61 0 - 6.6-7.0 QD1 ILE 23 - HB2 GLN 72 far 0 44 0 - 7.0-8.4 QD1 ILE 23 - HB2 GLU 54 far 0 81 0 - 7.1-8.8 QG2 VAL 69 - HB3 GLU 101 far 0 99 0 - 7.5-8.6 QG2 ILE 28 - HB3 GLU 101 far 0 99 0 - 7.9-12.9 QG2 ILE 23 - HB3 GLU 101 far 0 87 0 - 8.4-10.4 HB3 LEU 55 - HB3 GLU 63 far 0 94 0 - 8.6-9.8 QD1 ILE 11 - HB2 GLN 72 far 0 55 0 - 8.7-9.8 QG2 VAL 69 - HB3 GLU 63 far 0 97 0 - 8.8-9.3 QD1 ILE 23 - HB3 GLU 101 far 0 79 0 - 9.0-10.8 QD1 ILE 67 - HB2 GLU 54 far 0 91 0 - 9.5-12.0 QG2 ILE 90 - HB2 GLN 72 far 0 61 0 - 9.5-19.1 QG2 ILE 23 - HG13 ILE 90 far 0 90 0 - 9.5-16.3 QD1 ILE 67 - HB2 GLN 72 far 0 51 0 - 9.6-11.3 QD2 LEU 36 - HB3 GLU 101 far 0 97 0 - 9.9-12.5 QG2 ILE 23 - HB2 GLU 54 far 0 89 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 2570 from cnoeabs.peaks (2.13, 1.95, 29.27 ppm; 2.40 A): 7 out of 10 assignments used, quality = 1.00: * HG12 ILE 90 + HG13 ILE 90 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 54 + HB2 GLU 54 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 GLU 94 + HB2 GLU 94 OK 75 75 100 100 1.8-1.8 1.8=100 HG2 GLU 94 + HB2 GLU 94 OK 73 78 100 93 2.3-3.0 3.0=51, 2610/3.0=27...(19) HB2 GLU 63 + HB3 GLU 63 OK 56 56 100 100 1.8-1.8 1.8=100 HG3 GLU 63 + HB3 GLU 63 OK 54 58 100 92 2.9-3.0 3.0=52, 1.8/1982=26...(20) HG2 GLU 63 + HB3 GLU 63 OK 52 56 100 93 2.2-2.6 3.0=52, 1.8/1989=25...(21) HG12 ILE 90 - HB2 GLU 94 poor 16 82 20 - 2.2-9.2 HB3 GLU 94 - HG13 ILE 90 poor 15 96 25 62 2.0-10.4 ~10115=10, ~10118=10...(24) HG2 GLU 94 - HG13 ILE 90 far 5 99 5 - 3.5-10.1 Violated in 0 structures by 0.00 A. Peak 2571 from cnoeabs.peaks (1.95, 1.95, 29.27 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HG13 ILE 90 + HG13 ILE 90 OK 100 100 - 100 HB2 GLU 54 + HB2 GLU 54 OK 100 100 - 100 HB3 GLU 101 + HB3 GLU 101 OK 98 98 - 100 HB3 GLU 63 + HB3 GLU 63 OK 94 94 - 100 HB2 GLU 94 + HB2 GLU 94 OK 62 62 - 100 HB2 GLN 72 + HB2 GLN 72 OK 31 31 - 100 Peak 2572 from cnoeabs.peaks (0.66, 1.95, 29.27 ppm; 4.47 A): 4 out of 10 assignments used, quality = 1.00: * QD1 ILE 90 + HG13 ILE 90 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 90 + HB2 GLU 94 OK 57 82 70 100 1.9-9.5 10115/3.0=76...(29) QD2 LEU 12 + HB3 GLU 101 OK 37 69 95 57 4.5-6.1 8785/4.1=18...(10) QD2 LEU 12 + HB2 GLN 72 OK 36 37 100 100 2.6-4.0 9877/4.0=40, 8780/3.0=40...(25) QD1 ILE 28 - HB3 GLU 101 far 0 87 0 - 6.1-10.3 QG2 VAL 21 - HG13 ILE 90 far 0 65 0 - 7.6-13.0 QD2 LEU 12 - HG13 ILE 90 far 0 71 0 - 9.0-17.3 QG2 VAL 21 - HB2 GLN 72 far 0 33 0 - 9.1-11.2 QD1 ILE 28 - HB2 GLN 72 far 0 49 0 - 9.5-10.7 QD1 ILE 90 - HB2 GLN 72 far 0 61 0 - 9.7-18.3 Violated in 0 structures by 0.00 A. Peak 2573 from cnoeabs.peaks (0.78, 0.66, 13.00 ppm; 2.54 A): 3 out of 9 assignments used, quality = 0.97: * QG2 ILE 90 + QD1 ILE 90 OK 79 100 100 79 1.8-3.3 3.2=50, 2563/2.1=19...(16) QG2 ILE 28 + QD1 ILE 28 OK 63 64 100 99 1.7-3.2 3.2=49, 763/2.1=47...(31) QD1 ILE 11 + QD1 ILE 28 OK 56 58 100 97 1.8-2.2 167/8762=36, 2.1/8763=33...(22) QD2 LEU 36 - QD1 ILE 28 far 0 62 0 - 5.1-7.1 QG1 VAL 29 - QD1 ILE 28 far 0 44 0 - 6.1-6.7 QD2 LEU 109 - QD1 ILE 28 far 0 46 0 - 6.8-18.6 QG2 VAL 69 - QD1 ILE 28 far 0 64 0 - 7.0-8.0 QG2 ILE 23 - QD1 ILE 90 far 0 90 0 - 8.0-13.9 HB3 LEU 55 - QD1 ILE 28 far 0 60 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 2574 from cnoeabs.peaks (2.13, 0.66, 13.00 ppm; 3.97 A): 3 out of 3 assignments used, quality = 1.00: * HG12 ILE 90 + QD1 ILE 90 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 GLU 94 + QD1 ILE 90 OK 72 96 75 100 1.9-8.4 3.0/10115=64...(23) HG2 GLU 94 + QD1 ILE 90 OK 64 99 65 100 1.9-8.9 10115=98, 1.8/10118=70...(33) Violated in 0 structures by 0.00 A. Peak 2575 from cnoeabs.peaks (1.95, 0.66, 13.00 ppm; 3.72 A): 3 out of 15 assignments used, quality = 1.00: * HG13 ILE 90 + QD1 ILE 90 OK 100 100 100 100 2.1-2.1 2.1=100 HB ILE 90 + QD1 ILE 90 OK 71 71 100 100 2.1-3.2 3.2=100 HB2 GLU 94 + QD1 ILE 90 OK 58 84 70 99 1.9-9.5 3.0/10115=57...(29) HB3 GLN 89 - QD1 ILE 90 far 15 100 15 - 4.5-7.4 HB2 GLN 27 - QD1 ILE 28 far 8 53 15 - 4.2-7.3 HB3 GLN 27 - QD1 ILE 28 far 7 49 15 - 4.2-7.4 HB3 GLU 101 - QD1 ILE 28 far 0 63 0 - 6.1-10.3 HB2 LYS 31 - QD1 ILE 28 far 0 48 0 - 6.9-10.0 HB VAL 69 - QD1 ILE 28 far 0 56 0 - 7.3-8.2 HB3 GLN 19 - QD1 ILE 90 far 0 84 0 - 8.4-16.1 HG2 PRO 100 - QD1 ILE 28 far 0 62 0 - 9.4-12.2 HG2 PRO 100 - QD1 ILE 90 far 0 99 0 - 9.5-18.5 HB2 GLN 72 - QD1 ILE 28 far 0 32 0 - 9.5-10.7 HG3 PRO 100 - QD1 ILE 90 far 0 99 0 - 9.6-18.2 HB2 GLN 72 - QD1 ILE 90 far 0 61 0 - 9.7-18.3 Violated in 0 structures by 0.00 A. Peak 2576 from cnoeabs.peaks (0.66, 0.66, 13.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 90 + QD1 ILE 90 OK 100 100 - 100 QD1 ILE 28 + QD1 ILE 28 OK 52 52 - 100 Peak 2577 from cnoeabs.peaks (8.27, 4.01, 54.67 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 93 + HA ALA 93 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2578 from cnoeabs.peaks (4.01, 4.01, 54.67 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 93 + HA ALA 93 OK 100 100 - 100 HA ALA 64 + HA ALA 64 OK 44 44 - 100 Peak 2579 from cnoeabs.peaks (1.31, 4.01, 54.67 ppm; 2.73 A): 1 out of 5 assignments used, quality = 1.00: * QB ALA 93 + HA ALA 93 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LYS 98 - HA ALA 93 far 0 100 0 - 4.8-9.3 HG2 ARG 66 - HA ALA 64 far 0 43 0 - 4.9-5.5 HB ILE 61 - HA ALA 64 far 0 25 0 - 9.2-10.5 HG3 LYS 88 - HA ALA 93 far 0 99 0 - 9.7-17.4 Violated in 0 structures by 0.00 A. Peak 2580 from cnoeabs.peaks (7.65, 4.01, 54.67 ppm; 4.33 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 94 + HA ALA 93 OK 100 100 100 100 3.4-3.6 3.6=100 HE22 GLN 96 + HA ALA 93 OK 32 100 35 91 1.9-6.4 4.6/2583=50, 4.6/2582=46...(7) H VAL 69 - HA ALA 64 far 0 27 0 - 6.3-7.5 HE3 TRP 16 - HA ALA 93 far 0 70 0 - 8.7-13.4 Violated in 0 structures by 0.00 A. Peak 2581 from cnoeabs.peaks (7.97, 4.01, 54.67 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 96 + HA ALA 93 OK 100 100 100 100 3.0-3.9 7200=100, 7208/2583=74...(7) HD22 ASN 68 - HA ALA 64 far 6 39 15 - 3.4-8.0 Violated in 0 structures by 0.00 A. Peak 2582 from cnoeabs.peaks (1.72, 4.01, 54.67 ppm; 4.21 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLN 96 + HA ALA 93 OK 100 100 100 100 2.0-4.4 1.8/2583=87, 2640=57...(10) HB3 ARG 66 - HA ALA 64 far 0 51 0 - 6.0-7.3 HB3 LYS 88 - HA ALA 93 far 0 70 0 - 9.6-16.3 Violated in 3 structures by 0.02 A. Peak 2583 from cnoeabs.peaks (1.87, 4.01, 54.67 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.98: * HB3 GLN 96 + HA ALA 93 OK 98 100 100 98 2.8-5.2 1.8/2582=61, 2650=59...(9) HG3 GLU 56 - HA ALA 64 far 0 41 0 - 8.6-12.7 HB2 GLN 89 - HA ALA 93 far 0 97 0 - 9.7-13.6 HB VAL 103 - HA ALA 93 far 0 100 0 - 9.9-15.8 Violated in 8 structures by 0.29 A. Peak 2584 from cnoeabs.peaks (8.27, 1.31, 17.65 ppm; 3.27 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 93 + QB ALA 93 OK 100 100 100 100 2.1-2.2 2.9=100 Violated in 0 structures by 0.00 A. Peak 2585 from cnoeabs.peaks (4.01, 1.31, 17.65 ppm; 2.57 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 93 + QB ALA 93 OK 100 100 100 100 2.1-2.1 2.1=100 HA2 GLY 106 - QB ALA 93 far 0 100 0 - 7.1-11.3 Violated in 0 structures by 0.00 A. Peak 2586 from cnoeabs.peaks (1.31, 1.31, 17.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 93 + QB ALA 93 OK 100 100 - 100 Peak 2587 from cnoeabs.peaks (7.65, 1.31, 17.65 ppm; 3.31 A): 1 out of 4 assignments used, quality = 1.00: * H GLU 94 + QB ALA 93 OK 100 100 100 100 2.2-2.9 7179=100, 3.0/10095=45...(9) HE22 GLN 96 - QB ALA 93 poor 20 100 20 - 2.9-7.3 HE3 TRP 16 - QB ALA 93 far 0 70 0 - 6.5-12.9 HD21 ASN 108 - QB ALA 93 far 0 100 0 - 9.4-17.1 Violated in 0 structures by 0.00 A. Peak 2588 from cnoeabs.peaks (7.65, 3.87, 58.54 ppm; 3.59 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 94 + HA GLU 94 OK 100 100 100 100 2.8-2.9 3.0=100 HE22 GLN 96 - HA GLU 94 far 0 100 0 - 6.2-9.1 HE3 TRP 16 - HA GLU 94 far 0 70 0 - 9.4-13.4 Violated in 0 structures by 0.00 A. Peak 2589 from cnoeabs.peaks (3.87, 3.87, 58.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 94 + HA GLU 94 OK 100 100 - 100 Peak 2590 from cnoeabs.peaks (1.98, 3.87, 58.54 ppm; 3.41 A): 1 out of 7 assignments used, quality = 1.00: * HB2 GLU 94 + HA GLU 94 OK 100 100 100 100 2.4-3.0 3.0=100 HB ILE 90 - HA GLU 94 poor 20 100 20 - 4.2-11.5 HG13 ILE 90 - HA GLU 94 far 8 84 10 - 4.3-12.3 HB3 PRO 100 - HA GLU 94 far 0 96 0 - 5.9-13.3 HB3 GLN 89 - HA GLU 94 far 0 84 0 - 7.0-15.2 HG3 PRO 100 - HA GLU 94 far 0 94 0 - 7.7-13.9 HG2 PRO 100 - HA GLU 94 far 0 94 0 - 8.2-13.4 Violated in 0 structures by 0.00 A. Peak 2591 from cnoeabs.peaks (2.15, 3.87, 58.54 ppm; 2.96 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLU 94 + HA GLU 94 OK 100 100 100 100 2.4-3.0 3.0=96, 3.0/2610=44...(30) HG2 GLU 94 + HA GLU 94 OK 100 100 100 100 3.1-3.3 2610=87, 1.8/2617=61...(27) HG12 ILE 90 - HA GLU 94 far 0 96 0 - 4.7-11.4 HB VAL 102 - HA GLU 94 far 0 59 0 - 7.4-12.0 Violated in 0 structures by 0.00 A. Peak 2592 from cnoeabs.peaks (2.15, 3.87, 58.54 ppm; 2.96 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLU 94 + HA GLU 94 OK 100 100 100 100 3.1-3.3 2610=87, 1.8/2617=61...(27) HB3 GLU 94 + HA GLU 94 OK 100 100 100 100 2.4-3.0 3.0=96, 3.0/2610=44...(30) HG12 ILE 90 - HA GLU 94 far 0 99 0 - 4.7-11.4 Violated in 0 structures by 0.00 A. Peak 2593 from cnoeabs.peaks (2.25, 3.87, 58.54 ppm; 3.47 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLU 94 + HA GLU 94 OK 100 100 100 100 2.2-2.7 2617=100, 1.8/2610=81...(24) HG2 GLN 96 - HA GLU 94 far 10 98 10 - 4.6-7.8 HG3 GLN 89 - HA GLU 94 far 0 95 0 - 6.6-16.3 HG2 GLN 89 - HA GLU 94 far 0 100 0 - 7.8-16.0 HG3 GLU 101 - HA GLU 94 far 0 77 0 - 9.6-15.2 HG2 GLU 101 - HA GLU 94 far 0 79 0 - 9.8-15.6 Violated in 0 structures by 0.00 A. Peak 2594 from cnoeabs.peaks (7.54, 3.87, 58.54 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 95 + HA GLU 94 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2595 from cnoeabs.peaks (7.65, 1.98, 29.16 ppm; 3.27 A): 2 out of 14 assignments used, quality = 1.00: * H GLU 94 + HB2 GLU 94 OK 99 100 100 99 2.4-3.6 7181=80, 7184/3.0=49...(11) H GLU 54 + HB2 GLU 54 OK 80 81 100 100 2.1-3.6 6685=87, 6686/1.8=78...(19) H GLU 94 - HG13 ILE 90 poor 10 82 25 47 4.1-10.7 10108/2.1=32...(5) HE22 GLN 96 - HG13 ILE 90 far 0 81 0 - 6.0-17.0 HE3 TRP 16 - HG13 ILE 90 far 0 50 0 - 6.1-12.4 H VAL 69 - HB2 GLN 72 far 0 57 0 - 6.4-7.5 H VAL 69 - HB3 GLU 101 far 0 34 0 - 7.1-8.7 HE22 GLN 96 - HB2 GLU 94 far 0 100 0 - 7.6-10.8 HE3 TRP 16 - HB2 GLU 94 far 0 70 0 - 7.6-13.0 H LYS 84 - HG13 ILE 90 far 0 77 0 - 8.1-14.3 HE22 GLN 96 - HB3 GLU 101 far 0 64 0 - 8.2-17.6 HE21 GLN 19 - HG13 ILE 90 far 0 75 0 - 8.3-19.7 H VAL 69 - HB3 GLU 63 far 0 29 0 - 9.4-10.2 HE22 GLN 96 - HB2 GLN 72 far 0 96 0 - 9.5-18.4 Violated in 0 structures by 0.00 A. Peak 2596 from cnoeabs.peaks (3.87, 1.98, 29.16 ppm; 3.40 A): 2 out of 7 assignments used, quality = 1.00: * HA GLU 94 + HB2 GLU 94 OK 100 100 100 100 2.4-3.0 3.0=100 HA VAL 69 + HB2 GLN 72 OK 37 93 40 98 4.5-5.1 2293/1.8=54...(14) HA GLU 94 - HG13 ILE 90 far 8 82 10 - 4.3-12.3 HA VAL 69 - HB3 GLU 101 far 0 61 0 - 5.2-6.7 HA ILE 61 - HB3 GLU 63 far 0 42 0 - 8.7-9.0 HA GLN 81 - HG13 ILE 90 far 0 77 0 - 9.4-17.3 HA ILE 61 - HB2 GLU 54 far 0 65 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 2597 from cnoeabs.peaks (1.98, 1.98, 29.16 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HB2 GLU 94 + HB2 GLU 94 OK 100 100 - 100 HB2 GLN 72 + HB2 GLN 72 OK 93 93 - 100 HB2 GLU 54 + HB2 GLU 54 OK 67 67 - 100 HG13 ILE 90 + HG13 ILE 90 OK 62 62 - 100 HB3 GLU 101 + HB3 GLU 101 OK 39 39 - 100 HB3 GLU 63 + HB3 GLU 63 OK 29 29 - 100 Peak 2598 from cnoeabs.peaks (2.15, 1.98, 29.16 ppm; 2.47 A): 6 out of 14 assignments used, quality = 1.00: * HB3 GLU 94 + HB2 GLU 94 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 94 + HB2 GLU 94 OK 95 100 100 95 2.3-3.0 3.0=56, 2610/3.0=30...(20) HB3 GLU 54 + HB2 GLU 54 OK 82 82 100 100 1.8-1.8 1.8=100 HG12 ILE 90 + HG13 ILE 90 OK 75 75 100 100 1.8-1.8 1.8=100 HG3 GLU 63 + HB3 GLU 63 OK 42 45 100 94 2.9-3.0 3.0=56, 1988/1.8=28...(21) HG2 GLU 63 + HB3 GLU 63 OK 41 44 100 94 2.2-2.6 3.0=56, 1988/1.8=28...(21) HG12 ILE 90 - HB2 GLU 94 poor 19 96 20 - 2.2-9.2 HB3 GLU 94 - HG13 ILE 90 poor 16 82 30 64 2.0-10.4 ~10115=11, ~10118=10...(24) HG2 GLU 94 - HG13 ILE 90 far 4 81 5 - 3.5-10.1 HB VAL 102 - HB2 GLN 72 far 0 54 0 - 4.6-5.8 HB VAL 102 - HB3 GLU 101 far 0 31 0 - 5.0-6.2 HB VAL 102 - HG13 ILE 90 far 0 42 0 - 7.1-17.2 HB2 PRO 35 - HB2 GLU 54 far 0 52 0 - 9.6-12.6 HB VAL 102 - HB2 GLU 94 far 0 59 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 2599 from cnoeabs.peaks (2.15, 1.98, 29.16 ppm; 2.47 A): 6 out of 10 assignments used, quality = 1.00: HB3 GLU 94 + HB2 GLU 94 OK 100 100 100 100 1.8-1.8 1.8=100 * HG2 GLU 94 + HB2 GLU 94 OK 95 100 100 95 2.3-3.0 3.0=56, 2610/3.0=30...(20) HB3 GLU 54 + HB2 GLU 54 OK 83 83 100 100 1.8-1.8 1.8=100 HG12 ILE 90 + HG13 ILE 90 OK 78 78 100 100 1.8-1.8 1.8=100 HG3 GLU 63 + HB3 GLU 63 OK 38 41 100 93 2.9-3.0 3.0=56, 1988/1.8=26...(19) HG2 GLU 63 + HB3 GLU 63 OK 37 40 100 94 2.2-2.6 3.0=56, 1988/1.8=27...(20) HG12 ILE 90 - HB2 GLU 94 poor 20 99 20 - 2.2-9.2 HB3 GLU 94 - HG13 ILE 90 poor 16 81 30 65 2.0-10.4 ~10115=11, ~10118=10...(24) HG2 GLU 94 - HG13 ILE 90 far 4 82 5 - 3.5-10.1 HB2 PRO 35 - HB2 GLU 54 far 0 46 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 2600 from cnoeabs.peaks (2.25, 1.98, 29.16 ppm; 2.51 A): 5 out of 25 assignments used, quality = 1.00: * HG3 GLU 94 + HB2 GLU 94 OK 96 100 100 96 2.4-3.0 3.0=58, 1.8/2611=43...(22) HG3 GLU 54 + HB2 GLU 54 OK 79 81 100 97 2.7-3.0 3.0=59, 1649/1.8=53...(18) HB3 GLN 72 + HB2 GLN 72 OK 79 79 100 100 1.8-1.8 1.8=100 HG2 GLU 101 + HB3 GLU 101 OK 41 44 100 93 3.0-3.0 3.0=58, 2859/1.8=23...(19) HG3 GLU 101 + HB3 GLU 101 OK 40 43 100 93 2.3-2.4 3.0=58, 2859/1.8=23...(19) HB3 GLN 72 - HB3 GLU 101 poor 13 49 90 30 2.2-5.6 10491/4.0=12, 2847/1.8=6...(9) HG3 GLU 101 - HB2 GLN 72 far 0 70 0 - 4.1-5.7 HG2 GLN 89 - HG13 ILE 90 far 0 80 0 - 4.1-9.2 HG2 GLN 96 - HG13 ILE 90 far 0 77 0 - 4.1-14.9 HB2 GLU 75 - HB2 GLN 72 far 0 89 0 - 4.3-6.5 HG3 GLN 89 - HB2 GLU 94 far 0 95 0 - 4.3-16.7 HB3 GLU 75 - HB2 GLN 72 far 0 88 0 - 4.5-6.4 HG3 GLN 89 - HG13 ILE 90 far 0 73 0 - 4.5-9.4 HG3 GLU 94 - HG13 ILE 90 far 0 82 0 - 4.6-11.5 HG2 GLU 101 - HB2 GLN 72 far 0 72 0 - 5.4-7.1 HB2 GLU 75 - HB3 GLU 101 far 0 57 0 - 5.7-10.2 HG2 GLN 89 - HB2 GLU 94 far 0 100 0 - 5.7-16.3 HB3 GLU 75 - HB3 GLU 101 far 0 56 0 - 6.0-11.6 HG2 GLN 96 - HB2 GLU 94 far 0 98 0 - 6.6-9.1 HB2 GLN 86 - HG13 ILE 90 far 0 77 0 - 7.9-13.3 HB2 GLN 86 - HB2 GLU 94 far 0 98 0 - 8.4-19.2 HG2 GLN 86 - HB2 GLU 94 far 0 73 0 - 8.9-20.9 HG2 GLN 86 - HG13 ILE 90 far 0 53 0 - 9.3-15.0 HG2 GLN 96 - HB3 GLU 101 far 0 61 0 - 9.5-15.2 HB3 GLN 49 - HB2 GLU 54 far 0 83 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 2601 from cnoeabs.peaks (7.54, 1.98, 29.16 ppm; 4.13 A): 3 out of 10 assignments used, quality = 1.00: * H ALA 95 + HB2 GLU 94 OK 100 100 100 100 2.3-4.0 4.2=94, 7185/3.9=60...(8) H GLU 75 + HB2 GLN 72 OK 73 96 100 76 4.9-5.5 2280/3.0=60...(3) H ALA 95 + HG13 ILE 90 OK 52 82 65 97 2.4-10.3 11184/2.1=52, ~8522=40...(12) H LEU 83 - HG13 ILE 90 far 0 77 0 - 6.4-13.9 H GLU 75 - HB3 GLU 101 far 0 64 0 - 7.1-11.2 H GLN 49 - HB2 GLU 54 far 0 52 0 - 8.7-11.1 H GLN 86 - HG13 ILE 90 far 0 66 0 - 9.0-14.5 H LEU 83 - HB2 GLU 94 far 0 98 0 - 9.1-17.9 HD21 ASN 78 - HB2 GLN 72 far 0 76 0 - 9.7-10.2 HD22 ASN 87 - HG13 ILE 90 far 0 77 0 - 9.7-16.6 Violated in 0 structures by 0.00 A. Peak 2602 from cnoeabs.peaks (7.65, 2.15, 29.16 ppm; 3.05 A): 2 out of 9 assignments used, quality = 1.00: * H GLU 94 + HB3 GLU 94 OK 98 100 100 98 2.3-3.6 7181/1.8=50, 7182=50...(14) H GLU 54 + HB3 GLU 54 OK 94 94 100 100 2.1-3.4 6686=99, 6685/1.8=69...(17) H GLU 94 - HG12 ILE 90 far 9 95 10 - 4.0-9.9 HE3 TRP 16 - HG12 ILE 90 far 0 61 0 - 4.7-11.3 HE22 GLN 96 - HG12 ILE 90 far 0 94 0 - 6.6-16.7 HE3 TRP 16 - HB3 GLU 94 far 0 70 0 - 7.4-13.7 HE22 GLN 96 - HB3 GLU 94 far 0 100 0 - 7.9-10.4 H LYS 84 - HG12 ILE 90 far 0 91 0 - 8.3-14.9 HE21 GLN 19 - HG12 ILE 90 far 0 88 0 - 9.8-18.9 Violated in 0 structures by 0.00 A. Peak 2603 from cnoeabs.peaks (3.87, 2.15, 29.16 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 94 + HB3 GLU 94 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLU 94 - HG12 ILE 90 far 5 95 5 - 4.7-11.4 HA GLN 81 - HG12 ILE 90 far 0 91 0 - 10.0-17.3 Violated in 0 structures by 0.00 A. Peak 2604 from cnoeabs.peaks (1.98, 2.15, 29.16 ppm; 2.60 A): 5 out of 16 assignments used, quality = 1.00: * HB2 GLU 94 + HB3 GLU 94 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 54 + HB3 GLU 54 OK 82 82 100 100 1.8-1.8 1.8=100 HB ILE 90 + HG12 ILE 90 OK 79 93 100 85 2.3-3.0 3.0=65, ~3554=11...(11) HG13 ILE 90 + HG12 ILE 90 OK 75 75 100 100 1.8-1.8 1.8=100 HB ILE 90 + HB3 GLU 94 OK 21 100 30 70 2.0-12.1 ~10117=11, ~10114=11...(27) HB2 GLU 94 - HG12 ILE 90 poor 19 95 20 - 2.2-9.2 HG13 ILE 90 - HB3 GLU 94 poor 17 84 30 69 2.0-10.4 ~10115=12, ~10118=12...(25) HB3 GLN 89 - HB3 GLU 94 far 4 84 5 - 4.1-16.5 HB3 GLN 89 - HG12 ILE 90 far 4 75 5 - 3.9-9.0 HB3 PRO 100 - HB3 GLU 94 far 0 96 0 - 7.1-14.5 HB VAL 69 - HB3 GLU 54 far 0 95 0 - 8.2-9.2 HB2 GLN 27 - HB3 GLU 54 far 0 96 0 - 8.4-10.9 HB3 GLN 27 - HB3 GLU 54 far 0 96 0 - 8.8-10.7 HG3 PRO 100 - HB3 GLU 94 far 0 94 0 - 9.2-14.0 HG2 PRO 100 - HB3 GLU 94 far 0 94 0 - 9.6-14.6 HB3 LEU 70 - HB3 GLU 54 far 0 69 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 2605 from cnoeabs.peaks (2.15, 2.15, 29.16 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 94 + HB3 GLU 94 OK 100 100 - 100 HB3 GLU 54 + HB3 GLU 54 OK 95 95 - 100 HG12 ILE 90 + HG12 ILE 90 OK 88 88 - 100 Peak 2606 from cnoeabs.peaks (2.15, 2.15, 29.16 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 GLU 94 + HB3 GLU 94 OK 100 100 - 100 HB3 GLU 54 + HB3 GLU 54 OK 96 96 - 100 HG12 ILE 90 + HG12 ILE 90 OK 91 91 - 100 Reference assignment not found: HG2 GLU 94 - HB3 GLU 94 Peak 2607 from cnoeabs.peaks (2.25, 2.15, 29.16 ppm; 2.75 A): 2 out of 14 assignments used, quality = 1.00: * HG3 GLU 94 + HB3 GLU 94 OK 99 100 100 99 2.4-3.0 3.0=77, 2617/3.0=37...(25) HG3 GLU 54 + HB3 GLU 54 OK 95 95 100 100 2.4-2.9 1649=94, 1.8/1642=61...(25) HG3 GLU 94 - HG12 ILE 90 far 0 95 0 - 4.5-10.3 HG3 GLN 89 - HB3 GLU 94 far 0 95 0 - 4.6-17.8 HG2 GLN 96 - HG12 ILE 90 far 0 91 0 - 4.8-14.7 HG2 GLN 89 - HG12 ILE 90 far 0 93 0 - 5.3-9.5 HG3 GLN 89 - HG12 ILE 90 far 0 87 0 - 5.4-9.4 HG2 GLN 89 - HB3 GLU 94 far 0 100 0 - 5.6-17.4 HG2 GLN 96 - HB3 GLU 94 far 0 98 0 - 6.7-9.4 HB2 GLN 86 - HG12 ILE 90 far 0 91 0 - 7.3-13.1 HB3 GLN 49 - HB3 GLU 54 far 0 96 0 - 8.0-11.5 HG2 GLN 86 - HG12 ILE 90 far 0 65 0 - 8.8-15.3 HB2 GLN 86 - HB3 GLU 94 far 0 98 0 - 9.6-20.0 HG2 GLN 86 - HB3 GLU 94 far 0 73 0 - 9.8-21.5 Violated in 0 structures by 0.00 A. Peak 2608 from cnoeabs.peaks (7.54, 2.15, 29.16 ppm; 4.12 A): 2 out of 7 assignments used, quality = 1.00: * H ALA 95 + HB3 GLU 94 OK 100 100 100 100 2.2-4.0 4.2=94, 7185/3.9=60...(11) H ALA 95 + HG12 ILE 90 OK 41 95 45 97 2.9-9.8 11184/2.1=52, ~8522=40...(10) H LEU 83 - HG12 ILE 90 far 0 90 0 - 6.8-14.3 H GLN 86 - HG12 ILE 90 far 0 79 0 - 8.4-14.9 H GLN 49 - HB3 GLU 54 far 0 65 0 - 8.5-10.6 HD22 ASN 87 - HG12 ILE 90 far 0 91 0 - 9.4-16.5 H LEU 83 - HB3 GLU 94 far 0 98 0 - 9.7-18.4 Violated in 0 structures by 0.00 A. Peak 2609 from cnoeabs.peaks (7.65, 2.15, 36.98 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 94 + HG2 GLU 94 OK 100 100 100 100 1.9-2.8 7184/1.8=76, 3.0/2610=62...(13) HE22 GLN 96 - HG2 GLU 94 far 0 100 0 - 7.3-10.9 HE3 TRP 16 - HG2 GLU 94 far 0 70 0 - 9.3-13.3 Violated in 0 structures by 0.00 A. Peak 2610 from cnoeabs.peaks (3.87, 2.15, 36.98 ppm; 3.10 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 94 + HG2 GLU 94 OK 100 100 100 100 3.1-3.3 2617/1.8=67, 3.7=60...(28) HB2 SER 107 - HG2 GLU 94 far 0 95 0 - 9.5-20.3 Violated in 20 structures by 0.13 A. Peak 2611 from cnoeabs.peaks (1.98, 2.15, 36.98 ppm; 2.84 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLU 94 + HG2 GLU 94 OK 99 100 100 99 2.3-3.0 3.0=84, 3.0/2610=40...(24) HB ILE 90 + HG2 GLU 94 OK 22 100 25 86 2.6-9.5 3.2/10115=31...(30) HG13 ILE 90 - HG2 GLU 94 far 13 84 15 - 3.5-10.1 HB3 GLN 89 - HG2 GLU 94 far 0 84 0 - 5.2-14.2 HB3 PRO 100 - HG2 GLU 94 far 0 96 0 - 8.9-16.0 Violated in 10 structures by 0.06 A. Peak 2612 from cnoeabs.peaks (2.15, 2.15, 36.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HG2 GLU 94 + HG2 GLU 94 OK 100 100 - 100 Reference assignment not found: HB3 GLU 94 - HG2 GLU 94 Peak 2613 from cnoeabs.peaks (2.15, 2.15, 36.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 94 + HG2 GLU 94 OK 100 100 - 100 Peak 2614 from cnoeabs.peaks (2.25, 2.15, 36.98 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLU 94 + HG2 GLU 94 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 89 - HG2 GLU 94 far 0 95 0 - 4.2-15.5 HG2 GLN 89 - HG2 GLU 94 far 0 100 0 - 5.7-14.9 HG2 GLN 96 - HG2 GLU 94 far 0 98 0 - 7.0-9.8 HB2 GLN 86 - HG2 GLU 94 far 0 98 0 - 8.9-18.4 HG2 GLN 86 - HG2 GLU 94 far 0 73 0 - 9.8-20.0 Violated in 0 structures by 0.00 A. Peak 2615 from cnoeabs.peaks (7.54, 2.15, 36.98 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 95 + HG2 GLU 94 OK 100 100 100 100 3.9-4.5 3.6/2610=75...(11) Violated in 9 structures by 0.02 A. Peak 2616 from cnoeabs.peaks (7.65, 2.25, 36.98 ppm; 3.62 A): 1 out of 6 assignments used, quality = 1.00: * H GLU 94 + HG3 GLU 94 OK 100 100 100 100 2.9-3.4 7184=100, 2609/1.8=76...(11) HE22 GLN 96 - HG3 GLU 101 far 0 49 0 - 7.7-16.3 HE22 GLN 96 - HG2 GLU 101 far 0 50 0 - 7.8-16.7 HE22 GLN 96 - HG3 GLU 94 far 0 100 0 - 7.9-11.2 H VAL 69 - HG3 GLU 101 far 0 25 0 - 8.2-10.9 H VAL 69 - HG2 GLU 101 far 0 26 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 2617 from cnoeabs.peaks (3.87, 2.25, 36.98 ppm; 3.18 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 94 + HG3 GLU 94 OK 100 100 100 100 2.2-2.7 2593=77, 2610/1.8=71...(24) HA VAL 69 - HG3 GLU 101 far 0 47 0 - 6.9-9.0 HA VAL 69 - HG2 GLU 101 far 0 48 0 - 7.8-9.3 HA GLU 94 - HG3 GLU 101 far 0 49 0 - 9.6-15.2 HA GLU 94 - HG2 GLU 101 far 0 51 0 - 9.8-15.6 Violated in 0 structures by 0.00 A. Peak 2618 from cnoeabs.peaks (1.98, 2.25, 36.98 ppm; 2.89 A): 3 out of 19 assignments used, quality = 1.00: * HB2 GLU 94 + HG3 GLU 94 OK 100 100 100 100 2.4-3.0 3.0=89, 2611/1.8=56...(24) HB3 GLU 101 + HG2 GLU 101 OK 29 30 100 99 3.0-3.0 3.0=89, 1.8/2847=24...(20) HB3 GLU 101 + HG3 GLU 101 OK 29 29 100 99 2.3-2.4 3.0=89, 1.8/2847=24...(20) HB ILE 90 - HG3 GLU 94 poor 20 100 20 - 3.9-11.2 HG3 PRO 100 - HG3 GLU 101 poor 13 42 30 - 4.1-4.6 HG2 PRO 100 - HG3 GLU 101 poor 10 42 100 23 2.4-3.4 2827/4.9=9, 2839/4.0=6...(5) HG2 PRO 100 - HG2 GLU 101 lone 8 44 100 18 2.4-4.2 2827/4.9=9, 2839/4.0=6...(5) HB2 GLN 72 - HG3 GLU 101 far 7 46 15 - 4.1-5.7 HG3 PRO 100 - HG2 GLU 101 lone 5 44 90 12 4.2-5.2 2827/4.9=9, 2.3/2859=2 HB3 PRO 100 - HG2 GLU 101 far 5 46 10 - 3.5-5.2 HB3 PRO 100 - HG3 GLU 101 far 4 44 10 - 4.1-5.6 HG13 ILE 90 - HG3 GLU 94 far 0 84 0 - 4.6-11.5 HB2 GLN 72 - HG2 GLU 101 far 0 47 0 - 5.4-7.1 HB3 GLN 89 - HG3 GLU 94 far 0 84 0 - 6.2-15.3 HB3 PRO 100 - HG3 GLU 94 far 0 96 0 - 7.4-15.5 HB VAL 69 - HG3 GLU 101 far 0 48 0 - 8.8-11.0 HG3 PRO 100 - HG3 GLU 94 far 0 94 0 - 9.3-16.0 HG2 PRO 100 - HG3 GLU 94 far 0 94 0 - 9.3-15.7 HB VAL 69 - HG2 GLU 101 far 0 49 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 2619 from cnoeabs.peaks (2.15, 2.25, 36.98 ppm; 2.40 A): 2 out of 6 assignments used, quality = 1.00: HG2 GLU 94 + HG3 GLU 94 OK 100 100 100 100 1.8-1.8 1.8=100 * HB3 GLU 94 + HG3 GLU 94 OK 94 100 100 94 2.4-3.0 3.0=51, 3.0/2617=27...(24) HG12 ILE 90 - HG3 GLU 94 far 0 96 0 - 4.5-10.3 HB VAL 102 - HG3 GLU 101 far 0 23 0 - 5.8-6.6 HB VAL 102 - HG3 GLU 94 far 0 59 0 - 6.8-14.2 HB VAL 102 - HG2 GLU 101 far 0 24 0 - 6.8-7.4 Violated in 0 structures by 0.00 A. Peak 2620 from cnoeabs.peaks (2.15, 2.25, 36.98 ppm; 2.40 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLU 94 + HG3 GLU 94 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 94 + HG3 GLU 94 OK 94 100 100 94 2.4-3.0 3.0=51, 3.0/2617=27...(24) HG12 ILE 90 - HG3 GLU 94 far 0 99 0 - 4.5-10.3 Violated in 0 structures by 0.00 A. Peak 2621 from cnoeabs.peaks (2.25, 2.25, 36.98 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 GLU 94 + HG3 GLU 94 OK 100 100 - 100 HG2 GLU 101 + HG2 GLU 101 OK 34 34 - 100 HG3 GLU 101 + HG3 GLU 101 OK 32 32 - 100 Peak 2622 from cnoeabs.peaks (7.54, 2.25, 36.98 ppm; 4.78 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 95 + HG3 GLU 94 OK 100 100 100 100 4.8-4.9 2615/1.8=88...(9) H GLU 75 - HG3 GLU 101 far 0 49 0 - 8.0-10.3 H GLU 75 - HG2 GLU 101 far 0 50 0 - 9.5-11.7 Violated in 20 structures by 0.06 A. Peak 2623 from cnoeabs.peaks (7.54, 3.47, 55.19 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 95 + HA ALA 95 OK 100 100 100 100 2.8-2.9 2.9=100 H LEU 83 - HA ALA 95 far 0 98 0 - 8.7-18.5 Violated in 0 structures by 0.00 A. Peak 2624 from cnoeabs.peaks (3.47, 3.47, 55.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 95 + HA ALA 95 OK 100 100 - 100 Peak 2625 from cnoeabs.peaks (-0.02, 3.47, 55.19 ppm; 3.20 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 95 + HA ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2626 from cnoeabs.peaks (7.97, 3.47, 55.19 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 96 + HA ALA 95 OK 100 100 100 100 3.5-3.6 3.6=100 H VAL 76 - HA ALA 95 far 0 84 0 - 9.7-17.2 Violated in 0 structures by 0.00 A. Peak 2627 from cnoeabs.peaks (7.54, -0.02, 15.59 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 95 + QB ALA 95 OK 100 100 100 100 2.0-2.2 2.9=100 H LEU 83 - QB ALA 95 far 0 98 0 - 6.3-14.8 H GLN 86 - QB ALA 95 far 0 88 0 - 8.8-16.3 H GLU 75 - QB ALA 95 far 0 100 0 - 9.8-16.8 Violated in 0 structures by 0.00 A. Peak 2628 from cnoeabs.peaks (3.47, -0.02, 15.59 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 95 + QB ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 TRP 80 - QB ALA 95 far 0 100 0 - 5.9-14.9 Violated in 0 structures by 0.00 A. Peak 2629 from cnoeabs.peaks (-0.02, -0.02, 15.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 95 + QB ALA 95 OK 100 100 - 100 Peak 2630 from cnoeabs.peaks (7.97, -0.02, 15.59 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 96 + QB ALA 95 OK 100 100 100 100 2.4-2.9 3.7=100 H VAL 76 - QB ALA 95 far 0 84 0 - 7.7-14.8 Violated in 0 structures by 0.00 A. Peak 2631 from cnoeabs.peaks (7.97, 3.70, 57.28 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 96 + HA GLN 96 OK 100 100 100 100 2.7-2.9 3.0=100 HD22 ASN 68 - HA LEU 55 far 0 70 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 2632 from cnoeabs.peaks (3.70, 3.70, 57.28 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 96 + HA GLN 96 OK 100 100 - 100 HA LEU 55 + HA LEU 55 OK 84 84 - 100 Peak 2633 from cnoeabs.peaks (1.72, 3.70, 57.28 ppm; 3.99 A): 3 out of 5 assignments used, quality = 1.00: * HB2 GLN 96 + HA GLN 96 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 55 + HA LEU 55 OK 77 77 100 100 3.0-3.6 2.1/1696=90, 4.3=82...(26) HB3 ARG 66 + HA LEU 55 OK 60 86 70 99 4.6-6.8 2045/3.0=32, 2042=26...(32) HB VAL 25 - HA LEU 55 far 0 81 0 - 6.1-7.3 HB3 LEU 36 - HA LEU 55 far 0 73 0 - 6.4-7.5 Violated in 0 structures by 0.00 A. Peak 2634 from cnoeabs.peaks (1.87, 3.70, 57.28 ppm; 5.30 A): 3 out of 5 assignments used, quality = 1.00: * HB3 GLN 96 + HA GLN 96 OK 100 100 100 100 2.2-2.9 3.0=100 HG3 GLU 56 + HA LEU 55 OK 72 73 100 99 5.2-6.5 1733/3.6=77, 4.0/9527=73...(9) HB2 GLU 56 + HA LEU 55 OK 48 48 100 99 5.7-6.6 3.0/9527=86, 4.3/6732=65...(10) HB VAL 103 - HA GLN 96 far 0 100 0 - 7.0-15.4 HB VAL 76 - HA GLN 96 far 0 82 0 - 8.3-15.6 Violated in 0 structures by 0.00 A. Peak 2635 from cnoeabs.peaks (2.27, 3.70, 57.28 ppm; 4.86 A): 1 out of 6 assignments used, quality = 1.00: * HG2 GLN 96 + HA GLN 96 OK 100 100 100 100 2.0-3.8 4.2=100 HG3 GLU 54 - HA LEU 55 poor 18 88 20 - 6.0-6.6 HG3 GLU 94 - HA GLN 96 far 0 98 0 - 8.5-9.2 HG3 GLU 101 - HA GLN 96 far 0 94 0 - 8.7-12.9 HG2 GLU 101 - HA GLN 96 far 0 95 0 - 9.2-13.3 HB3 GLN 72 - HA GLN 96 far 0 98 0 - 9.8-16.3 Violated in 0 structures by 0.00 A. Peak 2639 from cnoeabs.peaks (7.43, 3.70, 57.28 ppm; 5.47 A): 2 out of 4 assignments used, quality = 1.00: * H GLY 97 + HA GLN 96 OK 100 100 100 100 3.4-3.6 3.6=100 HZ2 TRP 60 + HA LEU 55 OK 46 52 100 88 5.4-6.5 9605/9565=37...(7) HZ3 TRP 16 - HA GLN 96 far 0 96 0 - 7.3-14.4 H VAL 25 - HA LEU 55 far 0 73 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 2640 from cnoeabs.peaks (4.01, 1.72, 28.40 ppm; 5.09 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 93 + HB2 GLN 96 OK 100 100 100 100 2.0-4.4 2582=100, 2583/1.8=99...(10) HA2 GLY 106 - HB2 GLN 96 far 0 100 0 - 7.6-13.7 Violated in 0 structures by 0.00 A. Peak 2641 from cnoeabs.peaks (7.97, 1.72, 28.40 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 96 + HB2 GLN 96 OK 100 100 100 100 2.1-3.4 4.0=100 Violated in 0 structures by 0.00 A. Peak 2642 from cnoeabs.peaks (3.70, 1.72, 28.40 ppm; 5.21 A): 2 out of 2 assignments used, quality = 1.00: * HA GLN 96 + HB2 GLN 96 OK 100 100 100 100 2.4-3.0 3.0=100 HA2 GLY 97 + HB2 GLN 96 OK 69 77 100 89 4.0-5.8 ~7232=30, 2652/1.8=29...(10) Violated in 0 structures by 0.00 A. Peak 2643 from cnoeabs.peaks (1.72, 1.72, 28.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 96 + HB2 GLN 96 OK 100 100 - 100 Peak 2644 from cnoeabs.peaks (1.87, 1.72, 28.40 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 96 + HB2 GLN 96 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 103 - HB2 GLN 96 far 0 100 0 - 8.1-13.9 Violated in 0 structures by 0.00 A. Peak 2645 from cnoeabs.peaks (2.27, 1.72, 28.40 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 96 + HB2 GLN 96 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLU 94 - HB2 GLN 96 far 0 98 0 - 6.3-8.9 Violated in 0 structures by 0.00 A. Peak 2646 from cnoeabs.peaks (2.20, 1.72, 28.40 ppm; 4.79 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 96 + HB2 GLN 96 OK 100 100 100 100 2.2-2.7 3.0=100 HB VAL 102 - HB2 GLN 96 far 0 99 0 - 7.5-11.4 Violated in 0 structures by 0.00 A. Peak 2650 from cnoeabs.peaks (4.01, 1.87, 28.40 ppm; 4.47 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 93 + HB3 GLN 96 OK 100 100 100 100 2.8-5.2 2583=100, 2582/1.8=84...(9) HA GLU 54 - HB2 GLU 56 poor 18 24 75 - 5.6-7.8 HA2 GLY 106 - HB3 GLN 96 far 0 100 0 - 7.4-14.1 Violated in 4 structures by 0.10 A. Peak 2651 from cnoeabs.peaks (7.97, 1.87, 28.40 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 96 + HB3 GLN 96 OK 100 100 100 100 2.1-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 2652 from cnoeabs.peaks (3.70, 1.87, 28.40 ppm; 4.91 A): 3 out of 5 assignments used, quality = 1.00: * HA GLN 96 + HB3 GLN 96 OK 100 100 100 100 2.2-2.9 3.0=100 HA2 GLY 97 + HB3 GLN 96 OK 67 77 100 87 3.8-5.7 2642/1.8=30, ~7232=26...(10) HA LEU 55 + HB2 GLU 56 OK 31 33 95 98 5.7-6.6 9527/3.0=77, 6732/4.3=57...(11) HA GLU 63 - HB2 GLU 56 far 3 28 10 - 6.0-9.3 HA GLN 50 - HB2 GLU 56 far 0 36 0 - 7.5-10.2 Violated in 0 structures by 0.00 A. Peak 2653 from cnoeabs.peaks (1.72, 1.87, 28.40 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLN 96 + HB3 GLN 96 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 66 - HB2 GLU 56 far 0 34 0 - 5.3-7.3 HG LEU 55 - HB2 GLU 56 far 0 29 0 - 5.4-7.1 Violated in 0 structures by 0.00 A. Peak 2654 from cnoeabs.peaks (1.87, 1.87, 28.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 96 + HB3 GLN 96 OK 100 100 - 100 Peak 2655 from cnoeabs.peaks (2.27, 1.87, 28.40 ppm; 4.08 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLN 96 + HB3 GLN 96 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 94 - HB3 GLN 96 far 0 98 0 - 6.6-9.3 HG3 GLU 54 - HB2 GLU 56 far 0 36 0 - 7.2-9.7 HB3 GLN 49 - HB2 GLU 56 far 0 32 0 - 8.1-11.3 HG2 GLN 49 - HB2 GLU 56 far 0 20 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 2656 from cnoeabs.peaks (2.20, 1.87, 28.40 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLN 96 + HB3 GLN 96 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 63 - HB2 GLU 56 far 0 24 0 - 6.6-10.1 HB VAL 102 - HB3 GLN 96 far 0 99 0 - 7.5-11.7 HG2 GLU 63 - HB2 GLU 56 far 0 25 0 - 8.2-11.8 Violated in 0 structures by 0.00 A. Peak 2660 from cnoeabs.peaks (7.97, 2.27, 34.24 ppm; 4.41 A): 2 out of 7 assignments used, quality = 1.00: * H GLN 96 + HG2 GLN 96 OK 100 100 100 100 2.5-4.3 7209=100, 7210/1.8=84...(9) HD22 ASN 85 + HG2 GLN 86 OK 58 86 95 70 3.5-6.6 10013/1.8=33, ~10012=29...(5) H VAL 76 - HG2 GLN 72 poor 16 52 50 60 5.6-6.4 7068/4.1=34...(6) HD22 ASN 68 - HG2 GLN 72 poor 11 53 20 - 5.8-8.5 HD22 ASN 85 - HG2 GLN 89 far 0 82 0 - 8.0-14.6 HD22 ASN 85 - HG3 GLN 89 far 0 68 0 - 8.2-15.6 H GLN 96 - HG3 GLN 89 far 0 69 0 - 9.1-14.7 Violated in 0 structures by 0.00 A. Peak 2661 from cnoeabs.peaks (3.70, 2.27, 34.24 ppm; 4.39 A): 3 out of 8 assignments used, quality = 1.00: * HA GLN 96 + HG2 GLN 96 OK 100 100 100 100 2.0-3.8 4.2=100 HA LEU 83 + HG2 GLN 86 OK 84 85 100 100 3.6-4.8 10025/3.0=58...(16) HA2 GLY 97 + HG2 GLN 96 OK 26 77 45 76 3.0-7.4 ~2677=25, 3.0/2668=24...(7) HA LEU 83 - HG2 GLN 89 poor 16 81 20 - 4.3-9.4 HA LEU 83 - HG3 GLN 89 poor 5 66 35 23 4.3-10.7 10063/10079=11...(3) HB3 PHE 79 - HG2 GLN 89 far 0 59 0 - 9.0-16.2 HB3 PHE 79 - HG3 GLN 89 far 0 47 0 - 9.5-17.5 HB3 PHE 79 - HG2 GLN 86 far 0 62 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 2662 from cnoeabs.peaks (1.72, 2.27, 34.24 ppm; 4.27 A): 3 out of 7 assignments used, quality = 1.00: * HB2 GLN 96 + HG2 GLN 96 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LYS 88 + HG2 GLN 89 OK 33 51 75 87 4.1-6.1 7569/4.9=29, 10079=21...(15) HB3 LYS 88 + HG3 GLN 89 OK 22 40 65 86 4.0-7.3 7569/4.9=29, 3414/4.0=19...(14) HB3 LYS 88 - HG2 GLN 86 far 0 54 0 - 6.0-7.1 HB VAL 25 - HG2 GLN 72 far 0 63 0 - 7.7-12.4 HG12 ILE 23 - HG2 GLN 72 far 0 70 0 - 8.7-12.2 HB3 LYS 88 - HG2 GLN 96 far 0 70 0 - 9.0-17.4 Violated in 0 structures by 0.00 A. Peak 2663 from cnoeabs.peaks (1.87, 2.27, 34.24 ppm; 3.13 A): 4 out of 12 assignments used, quality = 1.00: * HB3 GLN 96 + HG2 GLN 96 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLN 89 + HG2 GLN 89 OK 77 77 100 100 2.2-3.0 3.0=100 HB2 GLN 89 + HG3 GLN 89 OK 63 63 100 100 2.2-3.0 3.0=100 HB3 LEU 12 + HG2 GLN 72 OK 57 67 95 89 2.0-5.3 3.1/8775=23, 3.1/8076=21...(25) HB VAL 76 - HG2 GLN 72 far 0 51 0 - 5.3-7.1 HB VAL 103 - HG2 GLN 96 far 0 100 0 - 6.4-15.7 HB VAL 103 - HG2 GLN 72 far 0 70 0 - 7.2-11.0 HB2 LEU 17 - HG2 GLN 89 far 0 77 0 - 7.6-16.7 HB2 LEU 17 - HG3 GLN 89 far 0 63 0 - 8.2-16.6 HB VAL 76 - HG2 GLN 96 far 0 82 0 - 9.4-15.9 HB2 GLN 89 - HG2 GLN 86 far 0 81 0 - 9.5-12.5 HB3 LEU 12 - HG2 GLN 96 far 0 99 0 - 9.9-17.1 Violated in 0 structures by 0.00 A. Peak 2664 from cnoeabs.peaks (2.27, 2.27, 34.24 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG2 GLN 96 + HG2 GLN 96 OK 100 100 - 100 HG2 GLN 86 + HG2 GLN 86 OK 75 75 - 100 HG2 GLN 89 + HG2 GLN 89 OK 72 72 - 100 HG2 GLN 72 + HG2 GLN 72 OK 48 48 - 100 HG3 GLN 89 + HG3 GLN 89 OK 47 47 - 100 Peak 2665 from cnoeabs.peaks (2.20, 2.27, 34.24 ppm; 2.40 A): 2 out of 7 assignments used, quality = 1.00: * HG3 GLN 96 + HG2 GLN 96 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 89 + HG2 GLN 89 OK 48 48 100 100 1.8-1.8 1.8=100 HB VAL 102 - HG2 GLN 72 far 0 67 0 - 5.1-6.5 HB VAL 102 - HG2 GLN 96 far 0 99 0 - 5.8-12.0 HG3 GLN 89 - HG2 GLN 86 far 0 51 0 - 8.3-12.7 HB2 ASN 20 - HG2 GLN 89 far 0 80 0 - 8.7-19.0 HB2 ASN 20 - HG3 GLN 89 far 0 66 0 - 9.7-19.1 Violated in 0 structures by 0.00 A. Peak 2666 from cnoeabs.peaks (7.92, 2.27, 34.24 ppm; 5.26 A): 2 out of 3 assignments used, quality = 1.00: * HE21 GLN 96 + HG2 GLN 96 OK 100 100 100 100 3.2-4.1 3.5=100 H VAL 76 + HG2 GLN 72 OK 38 53 100 72 5.6-6.4 7068/4.1=49...(6) HE21 GLN 96 - HG2 GLN 72 far 0 70 0 - 9.6-18.4 Violated in 0 structures by 0.00 A. Peak 2667 from cnoeabs.peaks (7.64, 2.27, 34.24 ppm; 4.00 A): 1 out of 11 assignments used, quality = 1.00: * HE22 GLN 96 + HG2 GLN 96 OK 100 100 100 100 2.1-4.0 3.5=100 H LYS 84 - HG3 GLN 89 poor 12 60 20 - 3.7-13.1 H LYS 84 - HG2 GLN 89 far 11 73 15 - 4.3-11.7 H GLU 94 - HG2 GLN 96 far 5 100 5 - 5.5-7.1 HE21 GLN 19 - HG3 GLN 89 far 3 66 5 - 5.4-17.1 HE21 GLN 19 - HG2 GLN 89 far 0 81 0 - 5.7-16.8 H GLU 94 - HG3 GLN 89 far 0 68 0 - 6.1-14.3 H LYS 84 - HG2 GLN 86 far 0 77 0 - 6.1-6.8 H GLU 94 - HG2 GLN 89 far 0 82 0 - 7.7-13.8 HD21 ASN 20 - HG2 GLN 89 far 0 82 0 - 8.2-18.9 HD21 ASN 20 - HG3 GLN 89 far 0 68 0 - 9.5-18.2 Violated in 1 structures by 0.00 A. Peak 2668 from cnoeabs.peaks (7.43, 2.27, 34.24 ppm; 4.45 A): 3 out of 8 assignments used, quality = 1.00: * H GLY 97 + HG2 GLN 96 OK 96 100 100 96 2.4-5.4 4.9=76, 7213/7209=59...(9) HE22 GLN 89 + HG2 GLN 89 OK 82 82 100 100 3.4-4.1 3.5=100 HE22 GLN 89 + HG3 GLN 89 OK 68 68 100 100 3.4-4.1 3.5=100 HZ3 TRP 16 - HG2 GLN 89 far 8 75 10 - 5.1-14.9 HZ3 TRP 16 - HG3 GLN 89 far 6 62 10 - 5.7-14.5 HZ3 TRP 16 - HG2 GLN 96 far 0 96 0 - 8.4-15.5 H VAL 25 - HG2 GLN 72 far 0 56 0 - 9.1-12.8 HE22 GLN 89 - HG2 GLN 86 far 0 86 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 2669 from cnoeabs.peaks (7.97, 2.20, 34.24 ppm; 4.37 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 96 + HG3 GLN 96 OK 100 100 100 100 1.9-4.4 7210=100, 7209/1.8=85...(9) HD22 ASN 85 - HG3 GLN 89 far 0 55 0 - 8.2-15.6 H GLN 96 - HG3 GLN 89 far 0 56 0 - 9.1-14.7 Violated in 1 structures by 0.00 A. Peak 2670 from cnoeabs.peaks (3.70, 2.20, 34.24 ppm; 5.03 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 96 + HG3 GLN 96 OK 100 100 100 100 3.0-4.2 4.2=100 HA2 GLY 97 + HG3 GLN 96 OK 41 77 60 88 3.7-6.8 3.0/2677=45, 2642/3.0=26...(9) HA LEU 83 - HG3 GLN 89 lone 2 54 40 7 4.3-10.7 10063/2671=6 HB3 PHE 79 - HG3 GLN 89 far 0 38 0 - 9.5-17.5 Violated in 0 structures by 0.00 A. Peak 2671 from cnoeabs.peaks (1.72, 2.20, 34.24 ppm; 4.60 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLN 96 + HG3 GLN 96 OK 100 100 100 100 2.2-2.7 3.0=100 HB3 LYS 88 - HG3 GLN 89 poor 18 32 65 85 4.0-7.3 7569/4.9=34, 3414/4.0=22...(12) Violated in 0 structures by 0.00 A. Peak 2672 from cnoeabs.peaks (1.87, 2.20, 34.24 ppm; 3.26 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLN 96 + HG3 GLN 96 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLN 89 + HG3 GLN 89 OK 51 51 100 100 2.2-3.0 3.0=100 HB VAL 103 - HG3 GLN 96 far 0 100 0 - 6.9-15.5 HB2 LEU 17 - HG3 GLN 89 far 0 51 0 - 8.2-16.6 Violated in 0 structures by 0.00 A. Peak 2673 from cnoeabs.peaks (2.27, 2.20, 34.24 ppm; 2.40 A): 2 out of 7 assignments used, quality = 1.00: * HG2 GLN 96 + HG3 GLN 96 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 89 + HG3 GLN 89 OK 48 48 100 100 1.8-1.8 1.8=100 HG3 GLU 94 - HG3 GLN 89 far 0 53 0 - 5.0-16.5 HG3 GLU 94 - HG3 GLN 96 far 0 98 0 - 6.5-9.1 HB2 GLN 86 - HG3 GLN 89 far 0 56 0 - 7.2-10.3 HB2 GLN 19 - HG3 GLN 89 far 0 56 0 - 8.2-17.0 HG2 GLN 86 - HG3 GLN 89 far 0 47 0 - 8.3-12.7 Violated in 0 structures by 0.00 A. Peak 2674 from cnoeabs.peaks (2.20, 2.20, 34.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 96 + HG3 GLN 96 OK 100 100 - 100 HG3 GLN 89 + HG3 GLN 89 OK 30 30 - 100 Peak 2675 from cnoeabs.peaks (7.92, 2.20, 34.24 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 96 + HG3 GLN 96 OK 100 100 100 100 2.1-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 2676 from cnoeabs.peaks (7.64, 2.20, 34.24 ppm; 3.72 A): 1 out of 6 assignments used, quality = 1.00: * HE22 GLN 96 + HG3 GLN 96 OK 100 100 100 100 2.5-3.6 3.5=100 H GLU 94 - HG3 GLN 96 far 10 100 10 - 4.2-6.5 H LYS 84 - HG3 GLN 89 far 5 48 10 - 3.7-13.1 HE21 GLN 19 - HG3 GLN 89 far 0 54 0 - 5.4-17.1 H GLU 94 - HG3 GLN 89 far 0 55 0 - 6.1-14.3 HD21 ASN 20 - HG3 GLN 89 far 0 55 0 - 9.5-18.2 Violated in 0 structures by 0.00 A. Peak 2677 from cnoeabs.peaks (7.43, 2.20, 34.24 ppm; 4.86 A): 2 out of 4 assignments used, quality = 1.00: * H GLY 97 + HG3 GLN 96 OK 100 100 100 100 2.5-5.2 4.9=99, 7213/7210=67...(8) HE22 GLN 89 + HG3 GLN 89 OK 55 55 100 100 3.4-4.1 3.5=100 HZ3 TRP 16 - HG3 GLN 89 far 8 50 15 - 5.7-14.5 HZ3 TRP 16 - HG3 GLN 96 far 0 96 0 - 9.4-14.8 Violated in 0 structures by 0.00 A. Peak 2678 from cnoeabs.peaks (7.43, 3.67, 45.62 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 97 + HA2 GLY 97 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2679 from cnoeabs.peaks (3.67, 3.67, 45.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 97 + HA2 GLY 97 OK 100 100 - 100 Peak 2680 from cnoeabs.peaks (3.77, 3.67, 45.62 ppm; 2.92 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 97 + HA2 GLY 97 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2681 from cnoeabs.peaks (7.11, 3.67, 45.62 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 98 + HA2 GLY 97 OK 100 100 100 100 2.9-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2682 from cnoeabs.peaks (7.43, 3.77, 45.62 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 97 + HA3 GLY 97 OK 100 100 100 100 2.3-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 2683 from cnoeabs.peaks (3.67, 3.77, 45.62 ppm; 2.94 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 97 + HA3 GLY 97 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLN 96 - HA3 GLY 97 far 0 77 0 - 4.6-5.4 Violated in 0 structures by 0.00 A. Peak 2684 from cnoeabs.peaks (3.77, 3.77, 45.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 97 + HA3 GLY 97 OK 100 100 - 100 Peak 2685 from cnoeabs.peaks (7.11, 3.77, 45.62 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 98 + HA3 GLY 97 OK 100 100 100 100 3.0-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2686 from cnoeabs.peaks (7.11, 3.81, 56.41 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 98 + HA LYS 98 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2687 from cnoeabs.peaks (3.81, 3.81, 56.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 98 + HA LYS 98 OK 100 100 - 100 Peak 2688 from cnoeabs.peaks (1.15, 3.81, 56.41 ppm; 3.17 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 98 + HA LYS 98 OK 100 100 100 100 2.3-2.9 3.0=100 HD3 LYS 98 + HA LYS 98 OK 69 71 100 96 2.1-4.0 2747=62, 1.8/2692=45...(18) Violated in 0 structures by 0.00 A. Peak 2689 from cnoeabs.peaks (1.31, 3.81, 56.41 ppm; 3.26 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 98 + HA LYS 98 OK 100 100 100 100 2.7-3.0 3.0=100 QB ALA 93 - HA LYS 98 far 0 100 0 - 5.1-9.5 HG3 LYS 88 - HA LYS 98 far 0 99 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 2690 from cnoeabs.peaks (0.25, 3.81, 56.41 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 98 + HA LYS 98 OK 100 100 100 100 2.3-3.6 3.7=100 QG1 VAL 102 - HA LYS 98 far 0 87 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 2691 from cnoeabs.peaks (0.47, 3.81, 56.41 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 98 + HA LYS 98 OK 100 100 100 100 2.2-3.9 3.7=100 QG2 VAL 14 - HA LYS 98 far 0 82 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 2692 from cnoeabs.peaks (0.87, 3.81, 56.41 ppm; 4.05 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 98 + HA LYS 98 OK 100 100 100 100 2.1-3.6 1.8/2747=91, 2737=83...(21) QG2 VAL 102 - HA LYS 98 far 0 81 0 - 7.0-8.0 QG2 VAL 103 - HA LYS 98 far 0 81 0 - 9.5-11.8 QG1 VAL 103 - HA LYS 98 far 0 100 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 2693 from cnoeabs.peaks (1.11, 3.81, 56.41 ppm; 3.27 A): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 98 + HA LYS 98 OK 100 100 100 100 2.1-4.0 2747=94, 1.8/2692=49...(19) HB2 LYS 98 + HA LYS 98 OK 71 71 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2696 from cnoeabs.peaks (7.11, 1.15, 32.12 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 98 + HB2 LYS 98 OK 100 100 100 100 2.1-3.1 7247=100, 7248/1.8=76...(13) Violated in 0 structures by 0.00 A. Peak 2697 from cnoeabs.peaks (3.81, 1.15, 32.12 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 98 + HB2 LYS 98 OK 100 100 100 100 2.3-2.9 3.0=100 HB2 PHE 79 - HB2 LYS 98 far 0 90 0 - 7.1-10.7 HB3 TRP 16 - HB2 LYS 98 far 0 71 0 - 8.4-13.3 Violated in 0 structures by 0.00 A. Peak 2698 from cnoeabs.peaks (1.15, 1.15, 32.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 98 + HB2 LYS 98 OK 100 100 - 100 Peak 2699 from cnoeabs.peaks (1.31, 1.15, 32.12 ppm; 2.78 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 98 + HB2 LYS 98 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 93 - HB2 LYS 98 far 5 100 5 - 3.2-8.7 HG3 LYS 88 - HB2 LYS 98 far 0 99 0 - 8.5-11.2 Violated in 0 structures by 0.00 A. Peak 2700 from cnoeabs.peaks (0.25, 1.15, 32.12 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 98 + HB2 LYS 98 OK 100 100 100 100 2.2-3.0 3.0=100 QG1 VAL 102 - HB2 LYS 98 far 0 87 0 - 7.2-9.1 Violated in 0 structures by 0.00 A. Peak 2701 from cnoeabs.peaks (0.47, 1.15, 32.12 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 98 + HB2 LYS 98 OK 100 100 100 100 2.3-2.7 3.0=100 QG2 VAL 14 - HB2 LYS 98 far 0 82 0 - 7.2-10.0 Violated in 0 structures by 0.00 A. Peak 2702 from cnoeabs.peaks (0.87, 1.15, 32.12 ppm; 6.00 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 98 + HB2 LYS 98 OK 100 100 100 100 2.5-4.1 3.5=100 QG2 VAL 102 - HB2 LYS 98 far 8 81 10 - 6.6-8.4 QG1 VAL 103 - HB2 LYS 98 far 0 100 0 - 9.4-12.0 QG2 VAL 103 - HB2 LYS 98 far 0 81 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 2703 from cnoeabs.peaks (1.11, 1.15, 32.12 ppm; diagonal): 1 out of 1 assignment used, quality = 0.71: HB2 LYS 98 + HB2 LYS 98 OK 71 71 - 100 Reference assignment not found: HD3 LYS 98 - HB2 LYS 98 Peak 2706 from cnoeabs.peaks (7.11, 1.31, 32.12 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 98 + HB3 LYS 98 OK 100 100 100 100 2.2-3.0 7248=100, 7247/1.8=69...(12) Violated in 0 structures by 0.00 A. Peak 2707 from cnoeabs.peaks (3.81, 1.31, 32.12 ppm; 3.14 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 98 + HB3 LYS 98 OK 100 100 100 100 2.7-3.0 3.0=100 HB2 PHE 79 - HB3 LYS 98 far 0 90 0 - 5.7-9.3 HB3 TRP 16 - HB3 LYS 98 far 0 71 0 - 8.1-11.9 Violated in 0 structures by 0.00 A. Peak 2708 from cnoeabs.peaks (1.15, 1.31, 32.12 ppm; 2.67 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 98 + HB3 LYS 98 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 98 + HB3 LYS 98 OK 61 71 100 86 2.1-4.0 3.5=44, 2747/3.0=23...(17) HB VAL 14 - HB3 LYS 98 far 0 87 0 - 7.6-9.6 Violated in 0 structures by 0.00 A. Peak 2709 from cnoeabs.peaks (1.31, 1.31, 32.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 98 + HB3 LYS 98 OK 100 100 - 100 Peak 2710 from cnoeabs.peaks (0.25, 1.31, 32.12 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 98 + HB3 LYS 98 OK 100 100 100 100 2.4-3.0 3.0=100 QG1 VAL 102 - HB3 LYS 98 far 0 87 0 - 6.7-8.3 Violated in 0 structures by 0.00 A. Peak 2711 from cnoeabs.peaks (0.47, 1.31, 32.12 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 98 + HB3 LYS 98 OK 100 100 100 100 2.4-3.0 3.0=100 QG2 VAL 14 - HB3 LYS 98 far 0 82 0 - 7.3-8.9 Violated in 0 structures by 0.00 A. Peak 2712 from cnoeabs.peaks (0.87, 1.31, 32.12 ppm; 4.25 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 98 + HB3 LYS 98 OK 100 100 100 100 2.2-4.1 3.5=100 QG2 VAL 102 - HB3 LYS 98 far 0 81 0 - 6.2-7.8 QG2 VAL 103 - HB3 LYS 98 far 0 81 0 - 8.7-10.9 QG1 VAL 103 - HB3 LYS 98 far 0 100 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 2713 from cnoeabs.peaks (1.11, 1.31, 32.12 ppm; 2.90 A): 2 out of 3 assignments used, quality = 0.98: * HD3 LYS 98 + HB3 LYS 98 OK 94 100 100 94 2.1-4.0 3.5=57, 2747/3.0=39...(18) HB2 LYS 98 + HB3 LYS 98 OK 71 71 100 100 1.8-1.8 1.8=100 HB VAL 14 - HB3 LYS 98 far 0 99 0 - 7.6-9.6 Violated in 0 structures by 0.00 A. Peak 2714 from cnoeabs.peaks (2.44, 1.31, 32.12 ppm; 5.85 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 98 + HB3 LYS 98 OK 100 100 100 100 3.4-5.5 5.2=100 HE3 LYS 98 + HB3 LYS 98 OK 100 100 100 100 3.2-5.4 5.2=100 Violated in 0 structures by 0.00 A. Peak 2716 from cnoeabs.peaks (7.11, 0.25, 23.77 ppm; 5.31 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 98 + HG2 LYS 98 OK 100 100 100 100 3.9-4.7 4.9=100 Violated in 0 structures by 0.00 A. Peak 2717 from cnoeabs.peaks (3.81, 0.25, 23.77 ppm; 4.33 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 98 + HG2 LYS 98 OK 100 100 100 100 2.3-3.6 3.7=100 HB2 PHE 79 + HG2 LYS 98 OK 22 90 45 54 4.8-9.8 ~10700=21, 4.4/10146=10...(9) HB3 TRP 16 - HG2 LYS 98 far 0 71 0 - 9.2-13.5 HA ALA 73 - HG2 LYS 98 far 0 100 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 2718 from cnoeabs.peaks (1.15, 0.25, 23.77 ppm; 3.72 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 98 + HG2 LYS 98 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 98 + HG2 LYS 98 OK 71 71 100 100 2.2-3.0 3.0=100 HB VAL 14 - HG2 LYS 98 far 0 87 0 - 8.0-12.1 Violated in 0 structures by 0.00 A. Peak 2719 from cnoeabs.peaks (1.31, 0.25, 23.77 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 98 + HG2 LYS 98 OK 100 100 100 100 2.4-3.0 3.0=100 QB ALA 93 - HG2 LYS 98 far 5 100 5 - 5.2-10.6 HG3 LYS 88 - HG2 LYS 98 far 0 99 0 - 6.7-11.6 Violated in 0 structures by 0.00 A. Peak 2720 from cnoeabs.peaks (0.25, 0.25, 23.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 98 + HG2 LYS 98 OK 100 100 - 100 Peak 2721 from cnoeabs.peaks (0.47, 0.25, 23.77 ppm; 3.02 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 98 + HG2 LYS 98 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 VAL 14 - HG2 LYS 98 far 0 82 0 - 7.1-10.7 Violated in 0 structures by 0.00 A. Peak 2722 from cnoeabs.peaks (0.87, 0.25, 23.77 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * HD2 LYS 98 + HG2 LYS 98 OK 100 100 100 100 2.2-3.0 3.0=100 QG2 VAL 102 - HG2 LYS 98 far 0 81 0 - 5.9-8.9 Violated in 0 structures by 0.00 A. Peak 2723 from cnoeabs.peaks (1.11, 0.25, 23.77 ppm; 3.75 A): 2 out of 3 assignments used, quality = 1.00: * HD3 LYS 98 + HG2 LYS 98 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 98 + HG2 LYS 98 OK 71 71 100 100 2.2-3.0 3.0=100 HB VAL 14 - HG2 LYS 98 far 0 99 0 - 8.0-12.1 Violated in 0 structures by 0.00 A. Peak 2724 from cnoeabs.peaks (2.44, 0.25, 23.77 ppm; 4.12 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 98 + HG2 LYS 98 OK 100 100 100 100 2.1-3.7 3.6=100 HE3 LYS 98 + HG2 LYS 98 OK 100 100 100 100 2.4-3.8 3.6=100 Violated in 0 structures by 0.00 A. Peak 2725 from cnoeabs.peaks (2.44, 0.25, 23.77 ppm; 4.12 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 98 + HG2 LYS 98 OK 100 100 100 100 2.4-3.8 3.6=100 HE2 LYS 98 + HG2 LYS 98 OK 100 100 100 100 2.1-3.7 3.6=100 Violated in 0 structures by 0.00 A. Peak 2726 from cnoeabs.peaks (7.11, 0.47, 23.77 ppm; 5.35 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 98 + HG3 LYS 98 OK 100 100 100 100 4.3-4.8 4.9=100 QD PHE 40 - QD2 LEU 15 far 0 32 0 - 7.6-9.9 HZ PHE 40 - QD2 LEU 15 far 0 32 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 2727 from cnoeabs.peaks (3.81, 0.47, 23.77 ppm; 3.76 A): 3 out of 6 assignments used, quality = 1.00: * HA LYS 98 + HG3 LYS 98 OK 100 100 100 100 2.2-3.9 3.7=100 HB3 SER 105 + QD2 LEU 15 OK 36 38 100 94 1.9-5.0 10253/2.1=39...(14) HB2 SER 105 + QD2 LEU 15 OK 35 38 100 93 2.4-5.1 8535/2.1=28...(13) HB3 TRP 16 - QD2 LEU 15 poor 14 22 65 - 3.6-6.4 HB2 PHE 79 - HG3 LYS 98 far 9 90 10 - 5.1-9.0 HB3 TRP 16 - HG3 LYS 98 far 0 71 0 - 9.1-13.7 Violated in 0 structures by 0.00 A. Peak 2728 from cnoeabs.peaks (1.15, 0.47, 23.77 ppm; 3.63 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 98 + HG3 LYS 98 OK 100 100 100 100 2.3-2.7 3.0=100 HD3 LYS 98 + HG3 LYS 98 OK 71 71 100 100 2.2-3.0 3.0=100 HG3 LYS 13 - QD2 LEU 15 far 0 38 0 - 5.6-9.2 HB VAL 14 - QD2 LEU 15 far 0 28 0 - 5.9-7.6 HG2 LYS 13 - QD2 LEU 15 far 0 38 0 - 6.4-9.7 HB VAL 14 - HG3 LYS 98 far 0 87 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 2729 from cnoeabs.peaks (1.31, 0.47, 23.77 ppm; 4.00 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 98 + HG3 LYS 98 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LYS 13 - QD2 LEU 15 far 6 38 15 - 4.9-8.0 QB ALA 93 - HG3 LYS 98 far 5 100 5 - 4.5-10.2 QB ALA 93 - QD2 LEU 15 far 0 38 0 - 7.2-13.2 HG3 LYS 88 - HG3 LYS 98 far 0 99 0 - 7.3-12.4 Violated in 0 structures by 0.00 A. Peak 2730 from cnoeabs.peaks (0.25, 0.47, 23.77 ppm; 3.12 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 98 + HG3 LYS 98 OK 100 100 100 100 1.8-1.8 1.8=100 QG1 VAL 102 - QD2 LEU 15 far 0 28 0 - 6.6-8.4 QG1 VAL 102 - HG3 LYS 98 far 0 87 0 - 7.7-9.5 Violated in 0 structures by 0.00 A. Peak 2731 from cnoeabs.peaks (0.47, 0.47, 23.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 98 + HG3 LYS 98 OK 100 100 - 100 QD2 LEU 15 + QD2 LEU 15 OK 21 21 - 100 Peak 2732 from cnoeabs.peaks (0.87, 0.47, 23.77 ppm; 3.26 A): 3 out of 13 assignments used, quality = 1.00: * HD2 LYS 98 + HG3 LYS 98 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 15 + QD2 LEU 15 OK 27 27 100 100 2.1-2.1 2.1=100 QD2 LEU 17 + QD2 LEU 15 OK 25 28 95 92 2.1-4.9 2.1/11251=27...(23) QD1 LEU 17 - QD2 LEU 15 poor 19 23 80 - 3.0-5.6 QD1 LEU 109 - QD2 LEU 15 far 3 27 10 - 3.4-12.4 QG1 VAL 103 - QD2 LEU 15 far 0 38 0 - 5.9-10.1 QG2 VAL 103 - QD2 LEU 15 far 0 26 0 - 6.5-9.6 QG2 VAL 102 - HG3 LYS 98 far 0 81 0 - 7.3-8.5 QD1 LEU 12 - QD2 LEU 15 far 0 30 0 - 7.5-9.5 QD1 LEU 51 - QD2 LEU 15 far 0 36 0 - 7.8-11.6 QG2 VAL 102 - QD2 LEU 15 far 0 26 0 - 8.8-10.5 QG2 VAL 25 - QD2 LEU 15 far 0 31 0 - 8.8-11.2 QG2 ILE 11 - QD2 LEU 15 far 0 33 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 2733 from cnoeabs.peaks (1.11, 0.47, 23.77 ppm; 3.56 A): 2 out of 7 assignments used, quality = 1.00: * HD3 LYS 98 + HG3 LYS 98 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 98 + HG3 LYS 98 OK 71 71 100 100 2.3-2.7 3.0=100 HG3 LYS 13 - QD2 LEU 15 far 0 20 0 - 5.6-9.2 HB VAL 14 - QD2 LEU 15 far 0 36 0 - 5.9-7.6 HG2 LYS 13 - QD2 LEU 15 far 0 20 0 - 6.4-9.7 HB VAL 14 - HG3 LYS 98 far 0 99 0 - 8.8-11.5 HG LEU 51 - QD2 LEU 15 far 0 38 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 2734 from cnoeabs.peaks (2.44, 0.47, 23.77 ppm; 4.24 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 98 + HG3 LYS 98 OK 100 100 100 100 2.0-3.7 3.6=100 HE3 LYS 98 + HG3 LYS 98 OK 100 100 100 100 2.4-4.0 3.6=100 HB3 ASN 20 - QD2 LEU 15 far 0 37 0 - 7.2-10.7 HG2 GLN 19 - QD2 LEU 15 far 0 33 0 - 8.7-12.4 Violated in 0 structures by 0.00 A. Peak 2735 from cnoeabs.peaks (2.44, 0.47, 23.77 ppm; 4.24 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 98 + HG3 LYS 98 OK 100 100 100 100 2.4-4.0 3.6=100 HE2 LYS 98 + HG3 LYS 98 OK 100 100 100 100 2.0-3.7 3.6=100 HB3 ASN 20 - QD2 LEU 15 far 0 38 0 - 7.2-10.7 HG2 GLN 19 - QD2 LEU 15 far 0 31 0 - 8.7-12.4 Violated in 0 structures by 0.00 A. Peak 2737 from cnoeabs.peaks (3.81, 0.87, 27.70 ppm; 4.31 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 98 + HD2 LYS 98 OK 100 100 100 100 2.1-3.6 2692=100, 2747/1.8=96...(21) HB2 PHE 79 - HD2 LYS 98 far 9 90 10 - 4.7-8.0 HB3 TRP 16 - HD2 LYS 98 far 0 71 0 - 9.7-14.8 Violated in 0 structures by 0.00 A. Peak 2738 from cnoeabs.peaks (1.15, 0.87, 27.70 ppm; 3.18 A): 2 out of 3 assignments used, quality = 0.99: * HB2 LYS 98 + HD2 LYS 98 OK 98 100 100 98 2.5-4.1 3.5=75, 3.0/2692=36...(19) HD3 LYS 98 + HD2 LYS 98 OK 71 71 100 100 1.8-1.8 1.8=100 HB VAL 14 - HD2 LYS 98 far 0 87 0 - 8.6-11.8 Violated in 0 structures by 0.00 A. Peak 2739 from cnoeabs.peaks (1.31, 0.87, 27.70 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 98 + HD2 LYS 98 OK 100 100 100 100 2.2-4.1 3.5=100 QB ALA 93 - HD2 LYS 98 far 0 100 0 - 5.7-11.3 HG3 LYS 88 - HD2 LYS 98 far 0 99 0 - 8.3-13.1 Violated in 1 structures by 0.00 A. Peak 2740 from cnoeabs.peaks (0.25, 0.87, 27.70 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 98 + HD2 LYS 98 OK 100 100 100 100 2.2-3.0 3.0=100 QG1 VAL 102 - HD2 LYS 98 far 0 87 0 - 7.1-9.1 Violated in 0 structures by 0.00 A. Peak 2741 from cnoeabs.peaks (0.47, 0.87, 27.70 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 98 + HD2 LYS 98 OK 100 100 100 100 2.3-3.0 3.0=100 QG2 VAL 14 - HD2 LYS 98 far 0 82 0 - 7.6-10.1 Violated in 0 structures by 0.00 A. Peak 2742 from cnoeabs.peaks (0.87, 0.87, 27.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 98 + HD2 LYS 98 OK 100 100 - 100 Peak 2743 from cnoeabs.peaks (1.11, 0.87, 27.70 ppm; 2.88 A): 2 out of 3 assignments used, quality = 1.00: * HD3 LYS 98 + HD2 LYS 98 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 98 + HD2 LYS 98 OK 67 71 100 94 2.5-4.1 3.5=56, 3.0/2692=29...(18) HB VAL 14 - HD2 LYS 98 far 0 99 0 - 8.6-11.8 Violated in 0 structures by 0.00 A. Peak 2744 from cnoeabs.peaks (2.44, 0.87, 27.70 ppm; 3.38 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 98 + HD2 LYS 98 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 98 + HD2 LYS 98 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2745 from cnoeabs.peaks (2.44, 0.87, 27.70 ppm; 3.38 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 98 + HD2 LYS 98 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 98 + HD2 LYS 98 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2746 from cnoeabs.peaks (7.11, 1.11, 27.70 ppm; 5.32 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 98 + HD3 LYS 98 OK 100 100 100 100 4.5-5.4 2.9/2747=97, 7248/3.5=93...(11) HH2 TRP 48 - HG3 ARG 66 far 0 35 0 - 7.1-11.9 HD2 HIS 59 - HG3 ARG 66 far 0 49 0 - 9.5-14.3 Violated in 1 structures by 0.00 A. Peak 2747 from cnoeabs.peaks (3.81, 1.11, 27.70 ppm; 3.33 A): 1 out of 2 assignments used, quality = 0.98: * HA LYS 98 + HD3 LYS 98 OK 98 100 100 98 2.1-4.0 2693=58, 2692/1.8=51...(19) HB2 PHE 79 - HD3 LYS 98 far 4 90 5 - 3.8-7.8 Violated in 10 structures by 0.08 A. Peak 2748 from cnoeabs.peaks (1.15, 1.11, 27.70 ppm; diagonal): 2 out of 2 assignments used, quality = 0.86: HD3 LYS 98 + HD3 LYS 98 OK 71 71 - 100 HG3 ARG 66 + HG3 ARG 66 OK 50 50 - 100 Reference assignment not found: HB2 LYS 98 - HD3 LYS 98 Peak 2749 from cnoeabs.peaks (1.31, 1.11, 27.70 ppm; 3.26 A): 2 out of 6 assignments used, quality = 0.99: * HB3 LYS 98 + HD3 LYS 98 OK 99 100 100 99 2.1-4.0 3.5=81, 3.0/2747=50...(20) HG2 ARG 66 + HG3 ARG 66 OK 47 47 100 100 1.8-1.8 1.8=100 HB ILE 61 - HG3 ARG 66 poor 7 28 25 - 3.6-7.4 QB ALA 93 - HD3 LYS 98 far 0 100 0 - 5.2-11.2 HG3 LYS 88 - HD3 LYS 98 far 0 99 0 - 7.6-12.0 HG2 LYS 58 - HG3 ARG 66 far 0 37 0 - 8.1-11.9 Violated in 0 structures by 0.00 A. Peak 2750 from cnoeabs.peaks (0.25, 1.11, 27.70 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 98 + HD3 LYS 98 OK 100 100 100 100 2.2-3.0 3.0=100 QG1 VAL 102 - HD3 LYS 98 far 0 87 0 - 6.8-9.9 Violated in 0 structures by 0.00 A. Peak 2751 from cnoeabs.peaks (0.47, 1.11, 27.70 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 98 + HD3 LYS 98 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 52 - HG3 ARG 66 poor 17 55 30 - 4.1-8.0 QD2 LEU 51 - HG3 ARG 66 far 0 55 0 - 6.3-8.6 QG2 VAL 14 - HD3 LYS 98 far 0 82 0 - 8.0-10.7 Violated in 0 structures by 0.00 A. Peak 2752 from cnoeabs.peaks (0.87, 1.11, 27.70 ppm; 2.85 A): 1 out of 11 assignments used, quality = 1.00: * HD2 LYS 98 + HD3 LYS 98 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 ILE 67 - HG3 ARG 66 far 0 33 0 - 4.5-7.0 QG1 VAL 69 - HG3 ARG 66 far 0 41 0 - 5.2-6.0 QG2 VAL 102 - HD3 LYS 98 far 0 81 0 - 5.5-8.6 QD1 LEU 51 - HG3 ARG 66 far 0 53 0 - 5.5-10.3 QG2 VAL 25 - HG3 ARG 66 far 0 46 0 - 6.4-7.9 QG1 VAL 6 - HG3 ARG 66 far 0 42 0 - 7.8-14.9 QD1 LEU 12 - HG3 ARG 66 far 0 45 0 - 8.0-10.1 QG2 VAL 6 - HG3 ARG 66 far 0 37 0 - 8.4-15.2 QG2 VAL 103 - HD3 LYS 98 far 0 81 0 - 9.1-13.2 QG1 VAL 103 - HD3 LYS 98 far 0 100 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 2753 from cnoeabs.peaks (1.11, 1.11, 27.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 98 + HD3 LYS 98 OK 100 100 - 100 HG3 ARG 66 + HG3 ARG 66 OK 47 47 - 100 Peak 2754 from cnoeabs.peaks (2.44, 1.11, 27.70 ppm; 3.17 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 98 + HD3 LYS 98 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 98 + HD3 LYS 98 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ASP 65 - HG3 ARG 66 poor 15 51 30 - 3.2-6.7 HB2 ASP 53 - HG3 ARG 66 far 0 28 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 2755 from cnoeabs.peaks (2.44, 1.11, 27.70 ppm; 3.17 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 98 + HD3 LYS 98 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 98 + HD3 LYS 98 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ASP 65 - HG3 ARG 66 poor 16 53 30 - 3.2-6.7 HB2 ASP 53 - HG3 ARG 66 far 0 32 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 2757 from cnoeabs.peaks (3.81, 2.44, 41.65 ppm; 4.76 A): 4 out of 6 assignments used, quality = 1.00: * HA LYS 98 + HE2 LYS 98 OK 100 100 100 100 3.8-5.2 2747/3.0=89, 2692/3.0=78...(16) HA LYS 98 + HE3 LYS 98 OK 100 100 100 100 3.9-5.7 2747/3.0=89, 2692/3.0=78...(16) HB2 PHE 79 + HE3 LYS 98 OK 50 89 75 74 3.0-8.6 2.4/10701=31, ~10700=25...(8) HB2 PHE 79 + HE2 LYS 98 OK 43 90 65 74 4.0-8.0 2.4/10701=32, ~10700=25...(8) HB3 TRP 16 - HE2 LYS 98 far 0 71 0 - 8.8-15.0 HB3 TRP 16 - HE3 LYS 98 far 0 71 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 2760 from cnoeabs.peaks (0.25, 2.44, 41.65 ppm; 4.14 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 98 + HE2 LYS 98 OK 100 100 100 100 2.1-3.7 3.6=100 HG2 LYS 98 + HE3 LYS 98 OK 100 100 100 100 2.4-3.8 3.6=100 QG1 VAL 102 - HE3 LYS 98 far 0 87 0 - 6.9-10.4 QG1 VAL 102 - HE2 LYS 98 far 0 87 0 - 8.2-10.8 Violated in 0 structures by 0.00 A. Peak 2761 from cnoeabs.peaks (0.47, 2.44, 41.65 ppm; 4.30 A): 2 out of 6 assignments used, quality = 1.00: * HG3 LYS 98 + HE2 LYS 98 OK 100 100 100 100 2.0-3.7 3.6=100 HG3 LYS 98 + HE3 LYS 98 OK 100 100 100 100 2.4-4.0 3.6=100 QG2 VAL 14 - HE3 LYS 98 far 0 82 0 - 7.7-10.9 QG2 VAL 14 - HE2 LYS 98 far 0 82 0 - 8.0-11.4 QD2 LEU 51 - HB2 ASP 65 far 0 70 0 - 8.4-9.9 HB2 LYS 52 - HB2 ASP 65 far 0 70 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 2762 from cnoeabs.peaks (0.87, 2.44, 41.65 ppm; 3.48 A): 2 out of 12 assignments used, quality = 1.00: * HD2 LYS 98 + HE2 LYS 98 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 98 + HE3 LYS 98 OK 100 100 100 100 2.2-3.0 3.0=100 QG1 VAL 69 - HB2 ASP 65 poor 15 53 65 42 4.3-5.3 8852/3.0=16...(6) QG2 VAL 6 - HB2 ASP 65 far 2 48 5 - 4.7-10.7 QG1 VAL 6 - HB2 ASP 65 far 0 54 0 - 5.5-10.5 QG2 VAL 102 - HE3 LYS 98 far 0 80 0 - 5.9-8.9 QG2 VAL 25 - HB2 ASP 65 far 0 59 0 - 6.5-7.9 QG2 VAL 102 - HE2 LYS 98 far 0 81 0 - 7.3-9.4 QD1 LEU 51 - HB2 ASP 65 far 0 67 0 - 7.5-11.6 QG2 ILE 67 - HB2 ASP 65 far 0 43 0 - 7.7-8.0 QG2 ILE 11 - HB2 ASP 65 far 0 63 0 - 8.5-9.4 QD1 LEU 12 - HB2 ASP 65 far 0 58 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 2763 from cnoeabs.peaks (1.11, 2.44, 41.65 ppm; 3.33 A): 4 out of 12 assignments used, quality = 1.00: * HD3 LYS 98 + HE2 LYS 98 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 98 + HE3 LYS 98 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 98 + HE2 LYS 98 OK 61 71 95 90 3.0-5.5 5.2=27, 2743/3.0=24...(16) HB2 LYS 98 + HE3 LYS 98 OK 32 71 50 90 4.3-5.5 5.2=27, 2743/3.0=24...(17) HG3 ARG 66 - HB2 ASP 65 poor 18 61 30 - 3.2-6.7 QG2 THR 8 - HB2 ASP 65 far 2 47 5 - 4.7-6.6 QG2 THR 5 - HB2 ASP 65 far 0 59 0 - 5.1-13.8 QD1 LEU 36 - HB2 ASP 65 far 0 38 0 - 6.2-7.7 HB VAL 14 - HE3 LYS 98 far 0 99 0 - 8.4-12.8 HB2 LEU 51 - HB2 ASP 65 far 0 67 0 - 9.0-12.8 HB VAL 14 - HE2 LYS 98 far 0 99 0 - 9.3-13.3 HG LEU 51 - HB2 ASP 65 far 0 70 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 2764 from cnoeabs.peaks (2.44, 2.44, 41.65 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE2 LYS 98 + HE2 LYS 98 OK 100 100 - 100 HE3 LYS 98 + HE3 LYS 98 OK 100 100 - 100 HB2 ASP 65 + HB2 ASP 65 OK 65 65 - 100 Peak 2765 from cnoeabs.peaks (2.44, 2.44, 41.65 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HE3 LYS 98 + HE3 LYS 98 OK 100 100 - 100 HE2 LYS 98 + HE2 LYS 98 OK 100 100 - 100 HB2 ASP 65 + HB2 ASP 65 OK 67 67 - 100 Reference assignment not found: HE3 LYS 98 - HE2 LYS 98 Peak 2767 from cnoeabs.peaks (3.81, 2.44, 41.65 ppm; 4.76 A): 4 out of 6 assignments used, quality = 1.00: * HA LYS 98 + HE3 LYS 98 OK 100 100 100 100 3.9-5.7 2747/3.0=89, 2692/3.0=78...(16) HA LYS 98 + HE2 LYS 98 OK 100 100 100 100 3.8-5.2 2747/3.0=89, 2692/3.0=78...(16) HB2 PHE 79 + HE3 LYS 98 OK 50 90 75 74 3.0-8.6 2.4/10701=31, ~10700=25...(8) HB2 PHE 79 + HE2 LYS 98 OK 43 89 65 74 4.0-8.0 2.4/10701=32, ~10700=25...(8) HB3 TRP 16 - HE2 LYS 98 far 0 71 0 - 8.8-15.0 HB3 TRP 16 - HE3 LYS 98 far 0 71 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 2770 from cnoeabs.peaks (0.25, 2.44, 41.65 ppm; 4.14 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 98 + HE3 LYS 98 OK 100 100 100 100 2.4-3.8 3.6=100 HG2 LYS 98 + HE2 LYS 98 OK 100 100 100 100 2.1-3.7 3.6=100 QG1 VAL 102 - HE3 LYS 98 far 0 87 0 - 6.9-10.4 QG1 VAL 102 - HE2 LYS 98 far 0 87 0 - 8.2-10.8 Violated in 0 structures by 0.00 A. Peak 2771 from cnoeabs.peaks (0.47, 2.44, 41.65 ppm; 4.30 A): 2 out of 6 assignments used, quality = 1.00: * HG3 LYS 98 + HE3 LYS 98 OK 100 100 100 100 2.4-4.0 3.6=100 HG3 LYS 98 + HE2 LYS 98 OK 100 100 100 100 2.0-3.7 3.6=100 QG2 VAL 14 - HE3 LYS 98 far 0 82 0 - 7.7-10.9 QG2 VAL 14 - HE2 LYS 98 far 0 82 0 - 8.0-11.4 QD2 LEU 51 - HB2 ASP 65 far 0 72 0 - 8.4-9.9 HB2 LYS 52 - HB2 ASP 65 far 0 72 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 2772 from cnoeabs.peaks (0.87, 2.44, 41.65 ppm; 3.48 A): 2 out of 12 assignments used, quality = 1.00: * HD2 LYS 98 + HE3 LYS 98 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 98 + HE2 LYS 98 OK 100 100 100 100 2.4-3.0 3.0=100 QG1 VAL 69 - HB2 ASP 65 poor 15 55 65 43 4.3-5.3 8852/3.0=16...(6) QG2 VAL 6 - HB2 ASP 65 far 2 49 5 - 4.7-10.7 QG1 VAL 6 - HB2 ASP 65 far 0 56 0 - 5.5-10.5 QG2 VAL 102 - HE3 LYS 98 far 0 81 0 - 5.9-8.9 QG2 VAL 25 - HB2 ASP 65 far 0 61 0 - 6.5-7.9 QG2 VAL 102 - HE2 LYS 98 far 0 80 0 - 7.3-9.4 QD1 LEU 51 - HB2 ASP 65 far 0 69 0 - 7.5-11.6 QG2 ILE 67 - HB2 ASP 65 far 0 44 0 - 7.7-8.0 QG2 ILE 11 - HB2 ASP 65 far 0 65 0 - 8.5-9.4 QD1 LEU 12 - HB2 ASP 65 far 0 59 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 2773 from cnoeabs.peaks (1.11, 2.44, 41.65 ppm; 3.33 A): 4 out of 12 assignments used, quality = 1.00: * HD3 LYS 98 + HE3 LYS 98 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 98 + HE2 LYS 98 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 98 + HE2 LYS 98 OK 61 71 95 90 3.0-5.5 5.2=27, 2743/3.0=24...(16) HB2 LYS 98 + HE3 LYS 98 OK 32 71 50 90 4.3-5.5 5.2=27, 2743/3.0=24...(17) HG3 ARG 66 - HB2 ASP 65 poor 19 63 30 - 3.2-6.7 QG2 THR 8 - HB2 ASP 65 far 2 48 5 - 4.7-6.6 QG2 THR 5 - HB2 ASP 65 far 0 61 0 - 5.1-13.8 QD1 LEU 36 - HB2 ASP 65 far 0 40 0 - 6.2-7.7 HB VAL 14 - HE3 LYS 98 far 0 99 0 - 8.4-12.8 HB2 LEU 51 - HB2 ASP 65 far 0 69 0 - 9.0-12.8 HB VAL 14 - HE2 LYS 98 far 0 99 0 - 9.3-13.3 HG LEU 51 - HB2 ASP 65 far 0 72 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 2774 from cnoeabs.peaks (2.44, 2.44, 41.65 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HE3 LYS 98 + HE3 LYS 98 OK 100 100 - 100 HE2 LYS 98 + HE2 LYS 98 OK 100 100 - 100 HB2 ASP 65 + HB2 ASP 65 OK 67 67 - 100 Reference assignment not found: HE2 LYS 98 - HE3 LYS 98 Peak 2775 from cnoeabs.peaks (2.44, 2.44, 41.65 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE3 LYS 98 + HE3 LYS 98 OK 100 100 - 100 HE2 LYS 98 + HE2 LYS 98 OK 100 100 - 100 HB2 ASP 65 + HB2 ASP 65 OK 69 69 - 100 Peak 2776 from cnoeabs.peaks (5.11, 3.27, 49.86 ppm; 3.07 A): 1 out of 1 assignment used, quality = 0.99: * HA PHE 99 + HD2 PRO 100 OK 99 100 100 99 1.9-2.4 2777=74, 2778/1.8=70...(15) Violated in 0 structures by 0.00 A. Peak 2777 from cnoeabs.peaks (3.27, 5.11, 54.68 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 100 + HA PHE 99 OK 100 100 100 100 1.9-2.4 2776=100, 1.8/2778=81...(15) Violated in 0 structures by 0.00 A. Peak 2778 from cnoeabs.peaks (5.11, 3.63, 49.86 ppm; 3.01 A): 1 out of 1 assignment used, quality = 0.99: * HA PHE 99 + HD3 PRO 100 OK 99 100 100 99 2.5-2.8 3809=76, 2776/1.8=65...(16) Violated in 0 structures by 0.00 A. Peak 2779 from cnoeabs.peaks (3.63, 5.11, 54.68 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 100 + HA PHE 99 OK 100 100 100 100 2.5-2.8 2778=100, 1.8/2776=76...(16) Violated in 0 structures by 0.00 A. Peak 2780 from cnoeabs.peaks (4.50, 3.27, 49.86 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 100 + HD2 PRO 100 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 2781 from cnoeabs.peaks (2.37, 3.27, 49.86 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 100 + HD2 PRO 100 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 GLU 101 - HD2 PRO 100 far 0 96 0 - 5.8-7.8 HG2 GLU 75 - HD2 PRO 100 far 0 100 0 - 7.4-10.5 Violated in 20 structures by 0.31 A. Peak 2782 from cnoeabs.peaks (1.99, 3.27, 49.86 ppm; 2.92 A): 3 out of 4 assignments used, quality = 1.00: * HB3 PRO 100 + HD2 PRO 100 OK 98 100 100 98 3.0-4.0 3.0=94, 2790/1.8=27...(13) HG2 PRO 100 + HD2 PRO 100 OK 71 71 100 100 2.3-3.0 2.3=100 HG3 PRO 100 + HD2 PRO 100 OK 71 71 100 100 2.3-2.7 2.3=100 HB2 GLN 72 - HD2 PRO 100 far 0 100 0 - 5.4-7.3 Violated in 0 structures by 0.00 A. Peak 2783 from cnoeabs.peaks (1.96, 3.27, 49.86 ppm; 2.82 A): 3 out of 6 assignments used, quality = 1.00: * HG2 PRO 100 + HD2 PRO 100 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 100 + HD2 PRO 100 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 PRO 100 + HD2 PRO 100 OK 68 71 100 95 3.0-4.0 3.0=85, 3.9/7261=23...(13) HB3 GLU 101 - HD2 PRO 100 far 0 96 0 - 4.9-7.3 HB2 GLN 72 - HD2 PRO 100 far 0 77 0 - 5.4-7.3 HG13 ILE 90 - HD2 PRO 100 far 0 99 0 - 8.3-20.0 Violated in 0 structures by 0.00 A. Peak 2784 from cnoeabs.peaks (1.96, 3.27, 49.86 ppm; 2.82 A): 3 out of 6 assignments used, quality = 1.00: HG2 PRO 100 + HD2 PRO 100 OK 100 100 100 100 2.3-3.0 2.3=100 * HG3 PRO 100 + HD2 PRO 100 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 PRO 100 + HD2 PRO 100 OK 68 71 100 95 3.0-4.0 3.0=85, 3.9/7261=23...(13) HB3 GLU 101 - HD2 PRO 100 far 0 96 0 - 4.9-7.3 HB2 GLN 72 - HD2 PRO 100 far 0 77 0 - 5.4-7.3 HG13 ILE 90 - HD2 PRO 100 far 0 99 0 - 8.3-20.0 Violated in 0 structures by 0.00 A. Peak 2785 from cnoeabs.peaks (3.27, 3.27, 49.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 100 + HD2 PRO 100 OK 100 100 - 100 Peak 2786 from cnoeabs.peaks (3.63, 3.27, 49.86 ppm; 2.64 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 100 + HD2 PRO 100 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2787 from cnoeabs.peaks (8.85, 3.27, 49.86 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 101 + HD2 PRO 100 OK 100 100 100 100 2.6-4.1 7261=100, 7262/1.8=92...(12) Violated in 0 structures by 0.00 A. Peak 2788 from cnoeabs.peaks (4.50, 3.63, 49.86 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 100 + HD3 PRO 100 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 2789 from cnoeabs.peaks (2.37, 3.63, 49.86 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 100 + HD3 PRO 100 OK 100 100 100 100 3.0-4.0 3.0=100 HB2 GLU 101 - HD3 PRO 100 far 0 96 0 - 7.0-7.3 HG2 GLU 75 - HD3 PRO 100 far 0 100 0 - 7.7-12.0 Violated in 19 structures by 0.12 A. Peak 2790 from cnoeabs.peaks (1.99, 3.63, 49.86 ppm; 2.92 A): 3 out of 6 assignments used, quality = 1.00: * HB3 PRO 100 + HD3 PRO 100 OK 99 100 100 99 3.0-3.9 3.0=95, 2782/1.8=27...(13) HG2 PRO 100 + HD3 PRO 100 OK 71 71 100 100 2.3-3.0 2.3=100 HG3 PRO 100 + HD3 PRO 100 OK 71 71 100 100 2.3-2.7 2.3=100 HB2 GLN 72 - HD3 PRO 100 far 0 100 0 - 4.4-8.9 HB2 GLU 94 - HD3 PRO 100 far 0 96 0 - 9.3-11.6 HB ILE 90 - HD3 PRO 100 far 0 99 0 - 9.9-19.1 Violated in 0 structures by 0.00 A. Peak 2791 from cnoeabs.peaks (1.96, 3.63, 49.86 ppm; 2.82 A): 3 out of 8 assignments used, quality = 1.00: * HG2 PRO 100 + HD3 PRO 100 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 100 + HD3 PRO 100 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 PRO 100 + HD3 PRO 100 OK 68 71 100 95 3.0-3.9 3.0=85, 3.9/7262=25...(13) HB2 GLN 72 - HD3 PRO 100 far 0 77 0 - 4.4-8.9 HB3 GLU 101 - HD3 PRO 100 far 0 96 0 - 6.3-6.6 HG13 ILE 90 - HD3 PRO 100 far 0 99 0 - 7.7-19.4 HB2 GLU 94 - HD3 PRO 100 far 0 94 0 - 9.3-11.6 HB ILE 90 - HD3 PRO 100 far 0 85 0 - 9.9-19.1 Violated in 0 structures by 0.00 A. Peak 2792 from cnoeabs.peaks (1.96, 3.63, 49.86 ppm; 2.82 A): 3 out of 8 assignments used, quality = 1.00: HG2 PRO 100 + HD3 PRO 100 OK 100 100 100 100 2.3-3.0 2.3=100 * HG3 PRO 100 + HD3 PRO 100 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 PRO 100 + HD3 PRO 100 OK 68 71 100 95 3.0-3.9 3.0=85, 3.9/7262=25...(13) HB2 GLN 72 - HD3 PRO 100 far 0 77 0 - 4.4-8.9 HB3 GLU 101 - HD3 PRO 100 far 0 96 0 - 6.3-6.6 HG13 ILE 90 - HD3 PRO 100 far 0 99 0 - 7.7-19.4 HB2 GLU 94 - HD3 PRO 100 far 0 94 0 - 9.3-11.6 HB ILE 90 - HD3 PRO 100 far 0 85 0 - 9.9-19.1 Violated in 0 structures by 0.00 A. Peak 2793 from cnoeabs.peaks (3.27, 3.63, 49.86 ppm; 2.63 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 100 + HD3 PRO 100 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2794 from cnoeabs.peaks (3.63, 3.63, 49.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 100 + HD3 PRO 100 OK 100 100 - 100 Peak 2795 from cnoeabs.peaks (8.85, 3.63, 49.86 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 101 + HD3 PRO 100 OK 100 100 100 100 3.3-3.9 7262=100, 7261/1.8=78...(12) H TRP 80 - HD3 PRO 100 far 0 81 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 2796 from cnoeabs.peaks (4.50, 4.50, 64.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 100 + HA PRO 100 OK 100 100 - 100 Peak 2797 from cnoeabs.peaks (2.37, 4.50, 64.48 ppm; 2.89 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 100 + HA PRO 100 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 GLU 101 - HA PRO 100 far 0 96 0 - 5.8-6.5 Violated in 0 structures by 0.00 A. Peak 2798 from cnoeabs.peaks (1.99, 4.50, 64.48 ppm; 2.89 A): 3 out of 5 assignments used, quality = 1.00: * HB3 PRO 100 + HA PRO 100 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 100 + HA PRO 100 OK 56 71 100 78 3.9-3.9 3.8=42, 1.8/2820=27...(11) HG3 PRO 100 + HA PRO 100 OK 56 71 100 78 4.0-4.0 3.8=42, 1.8/2820=27...(11) HB2 GLU 94 - HA PRO 100 far 0 96 0 - 7.4-12.4 HB2 GLN 72 - HA PRO 100 far 0 100 0 - 7.4-8.6 Violated in 0 structures by 0.00 A. Peak 2799 from cnoeabs.peaks (1.96, 4.50, 64.48 ppm; 2.98 A): 3 out of 6 assignments used, quality = 0.99: * HG2 PRO 100 + HA PRO 100 OK 83 100 100 83 3.9-3.9 3.8=46, 1.8/2820=29...(11) HG3 PRO 100 + HA PRO 100 OK 83 100 100 83 4.0-4.0 3.8=46, 1.8/2820=29...(11) HB3 PRO 100 + HA PRO 100 OK 71 71 100 100 2.3-2.7 2.3=100 HB3 GLU 101 - HA PRO 100 far 0 96 0 - 6.1-6.2 HB2 GLU 94 - HA PRO 100 far 0 94 0 - 7.4-12.4 HB2 GLN 72 - HA PRO 100 far 0 77 0 - 7.4-8.6 Violated in 0 structures by 0.00 A. Peak 2800 from cnoeabs.peaks (1.96, 4.50, 64.48 ppm; 2.98 A): 3 out of 6 assignments used, quality = 0.99: HG2 PRO 100 + HA PRO 100 OK 83 100 100 83 3.9-3.9 3.8=46, 1.8/2820=29...(11) * HG3 PRO 100 + HA PRO 100 OK 83 100 100 83 4.0-4.0 3.8=46, 1.8/2820=29...(11) HB3 PRO 100 + HA PRO 100 OK 71 71 100 100 2.3-2.7 2.3=100 HB3 GLU 101 - HA PRO 100 far 0 96 0 - 6.1-6.2 HB2 GLU 94 - HA PRO 100 far 0 94 0 - 7.4-12.4 HB2 GLN 72 - HA PRO 100 far 0 77 0 - 7.4-8.6 Violated in 0 structures by 0.00 A. Peak 2801 from cnoeabs.peaks (3.27, 4.50, 64.48 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 100 + HA PRO 100 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 2803 from cnoeabs.peaks (8.85, 4.50, 64.48 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 101 + HA PRO 100 OK 100 100 100 100 3.5-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 2804 from cnoeabs.peaks (4.50, 2.37, 32.06 ppm; 2.96 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 100 + HB2 PRO 100 OK 100 100 100 100 2.3-2.7 2.3=100 HA ASN 68 - HB2 PRO 100 far 0 99 0 - 8.6-13.7 Violated in 0 structures by 0.00 A. Peak 2805 from cnoeabs.peaks (2.37, 2.37, 32.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 100 + HB2 PRO 100 OK 100 100 - 100 Peak 2806 from cnoeabs.peaks (1.99, 2.37, 32.06 ppm; 2.40 A): 3 out of 5 assignments used, quality = 1.00: * HB3 PRO 100 + HB2 PRO 100 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 100 + HB2 PRO 100 OK 71 71 100 100 2.3-3.0 2.3=100 HG3 PRO 100 + HB2 PRO 100 OK 71 71 100 100 2.3-2.7 2.3=100 HB2 GLN 72 - HB2 PRO 100 far 0 100 0 - 5.6-9.6 HB2 GLU 94 - HB2 PRO 100 far 0 96 0 - 9.7-14.5 Violated in 0 structures by 0.00 A. Peak 2807 from cnoeabs.peaks (1.96, 2.37, 32.06 ppm; 2.48 A): 3 out of 6 assignments used, quality = 1.00: * HG2 PRO 100 + HB2 PRO 100 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 100 + HB2 PRO 100 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 PRO 100 + HB2 PRO 100 OK 71 71 100 100 1.8-1.8 1.8=100 HB3 GLU 101 - HB2 PRO 100 far 0 96 0 - 4.4-7.0 HB2 GLN 72 - HB2 PRO 100 far 0 77 0 - 5.6-9.6 HB2 GLU 94 - HB2 PRO 100 far 0 94 0 - 9.7-14.5 Violated in 0 structures by 0.00 A. Peak 2808 from cnoeabs.peaks (1.96, 2.37, 32.06 ppm; 2.48 A): 3 out of 6 assignments used, quality = 1.00: HG2 PRO 100 + HB2 PRO 100 OK 100 100 100 100 2.3-3.0 2.3=100 * HG3 PRO 100 + HB2 PRO 100 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 PRO 100 + HB2 PRO 100 OK 71 71 100 100 1.8-1.8 1.8=100 HB3 GLU 101 - HB2 PRO 100 far 0 96 0 - 4.4-7.0 HB2 GLN 72 - HB2 PRO 100 far 0 77 0 - 5.6-9.6 HB2 GLU 94 - HB2 PRO 100 far 0 94 0 - 9.7-14.5 Violated in 0 structures by 0.00 A. Peak 2809 from cnoeabs.peaks (3.27, 2.37, 32.06 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 100 + HB2 PRO 100 OK 100 100 100 100 3.9-4.0 3.0=100 Violated in 20 structures by 0.30 A. Peak 2810 from cnoeabs.peaks (3.63, 2.37, 32.06 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 100 + HB2 PRO 100 OK 100 100 100 100 3.0-4.0 3.0=100 Violated in 19 structures by 0.04 A. Peak 2811 from cnoeabs.peaks (8.85, 2.37, 32.06 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 101 + HB2 PRO 100 OK 100 100 100 100 2.1-4.2 3.9=100 Violated in 0 structures by 0.00 A. Peak 2812 from cnoeabs.peaks (4.50, 1.99, 32.06 ppm; 3.00 A): 1 out of 6 assignments used, quality = 1.00: * HA PRO 100 + HB3 PRO 100 OK 100 100 100 100 2.3-2.7 2.3=100 HA SER 9 - HB2 GLN 27 far 0 37 0 - 5.5-7.8 HA SER 9 - HB3 GLN 27 far 0 39 0 - 5.6-8.6 HA ASN 68 - HB3 PRO 100 far 0 99 0 - 9.5-14.5 HA TRP 60 - HB2 GLN 27 far 0 56 0 - 9.8-11.6 HA TRP 60 - HB3 GLN 27 far 0 59 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 2813 from cnoeabs.peaks (2.37, 1.99, 32.06 ppm; 2.44 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 100 + HB3 PRO 100 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 101 - HB3 PRO 100 far 0 96 0 - 5.5-7.1 HG2 GLU 75 - HB3 PRO 100 far 0 100 0 - 8.4-14.2 HG2 GLU 54 - HB2 GLN 27 far 0 46 0 - 9.7-11.8 HG2 GLU 54 - HB3 GLN 27 far 0 49 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 2814 from cnoeabs.peaks (1.99, 1.99, 32.06 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 PRO 100 + HB3 PRO 100 OK 100 100 - 100 HB2 LYS 31 + HB2 LYS 31 OK 85 85 - 100 HB3 GLN 27 + HB3 GLN 27 OK 54 54 - 100 HB2 GLN 27 + HB2 GLN 27 OK 49 49 - 100 Peak 2815 from cnoeabs.peaks (1.96, 1.99, 32.06 ppm; diagonal): 4 out of 4 assignments used, quality = 0.99: HB2 LYS 31 + HB2 LYS 31 OK 84 84 - 100 HB3 PRO 100 + HB3 PRO 100 OK 71 71 - 100 HB3 GLN 27 + HB3 GLN 27 OK 55 55 - 100 HB2 GLN 27 + HB2 GLN 27 OK 55 55 - 100 Reference assignment not found: HG2 PRO 100 - HB3 PRO 100 Peak 2816 from cnoeabs.peaks (1.96, 1.99, 32.06 ppm; diagonal): 4 out of 4 assignments used, quality = 0.99: HB2 LYS 31 + HB2 LYS 31 OK 84 84 - 100 HB3 PRO 100 + HB3 PRO 100 OK 71 71 - 100 HB3 GLN 27 + HB3 GLN 27 OK 55 55 - 100 HB2 GLN 27 + HB2 GLN 27 OK 55 55 - 100 Reference assignment not found: HG3 PRO 100 - HB3 PRO 100 Peak 2817 from cnoeabs.peaks (3.27, 1.99, 32.06 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 100 + HB3 PRO 100 OK 100 100 100 100 3.0-4.0 3.0=100 Violated in 19 structures by 0.18 A. Peak 2818 from cnoeabs.peaks (3.63, 1.99, 32.06 ppm; 3.58 A): 2 out of 11 assignments used, quality = 1.00: * HD3 PRO 100 + HB3 PRO 100 OK 100 100 100 100 3.0-3.9 3.0=100 HB3 SER 34 + HB3 GLN 27 OK 34 44 80 97 2.5-6.1 8557/3.0=40, 9125/3.0=32...(15) HA2 GLY 30 - HB2 LYS 31 poor 20 87 35 65 4.0-6.1 8199/8197=38...(3) HB3 SER 34 - HB2 GLN 27 poor 13 42 30 - 3.9-6.3 HB3 SER 34 - HB2 LYS 31 far 0 70 0 - 5.6-11.4 HB2 SER 9 - HB2 GLN 27 far 0 48 0 - 6.0-8.8 HB2 SER 9 - HB3 GLN 27 far 0 51 0 - 6.4-9.7 HB3 SER 9 - HB2 GLN 27 far 0 46 0 - 7.0-9.1 HB3 SER 9 - HB3 GLN 27 far 0 49 0 - 7.1-9.9 HB2 SER 9 - HB2 LYS 31 far 0 79 0 - 8.3-12.9 HB3 SER 9 - HB2 LYS 31 far 0 76 0 - 9.6-13.5 Violated in 2 structures by 0.01 A. Peak 2819 from cnoeabs.peaks (8.85, 1.99, 32.06 ppm; 3.96 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 101 + HB3 PRO 100 OK 100 100 100 100 3.4-4.2 3.9=100 H LYS 13 - HB2 GLN 27 far 0 59 0 - 9.5-10.8 H LYS 13 - HB3 GLN 27 far 0 62 0 - 9.7-11.2 Violated in 18 structures by 0.22 A. Peak 2820 from cnoeabs.peaks (4.50, 1.96, 27.17 ppm; 3.30 A): 2 out of 4 assignments used, quality = 0.99: * HA PRO 100 + HG2 PRO 100 OK 91 100 100 91 3.9-3.9 3.8=63, 2800/1.8=28...(11) HA PRO 100 + HG3 PRO 100 OK 91 100 100 91 4.0-4.0 3.8=63, 2800/1.8=28...(11) HA ASN 68 - HG3 PRO 100 far 0 99 0 - 8.5-13.9 HA ASN 68 - HG2 PRO 100 far 0 99 0 - 8.5-12.2 Violated in 20 structures by 0.20 A. Peak 2821 from cnoeabs.peaks (2.37, 1.96, 27.17 ppm; 2.75 A): 2 out of 6 assignments used, quality = 1.00: * HB2 PRO 100 + HG2 PRO 100 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 100 + HG3 PRO 100 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 GLU 101 - HG2 PRO 100 far 0 96 0 - 4.9-5.4 HG2 GLU 75 - HG3 PRO 100 far 0 100 0 - 6.4-12.7 HB2 GLU 101 - HG3 PRO 100 far 0 96 0 - 6.6-6.9 HG2 GLU 75 - HG2 PRO 100 far 0 100 0 - 7.5-11.7 Violated in 0 structures by 0.00 A. Peak 2822 from cnoeabs.peaks (1.99, 1.96, 27.17 ppm; diagonal): 2 out of 2 assignments used, quality = 0.92: HG3 PRO 100 + HG3 PRO 100 OK 71 71 - 100 HG2 PRO 100 + HG2 PRO 100 OK 71 71 - 100 Reference assignment not found: HB3 PRO 100 - HG2 PRO 100 Peak 2823 from cnoeabs.peaks (1.96, 1.96, 27.17 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 PRO 100 + HG3 PRO 100 OK 100 100 - 100 * HG2 PRO 100 + HG2 PRO 100 OK 100 100 - 100 Peak 2824 from cnoeabs.peaks (1.96, 1.96, 27.17 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 PRO 100 + HG3 PRO 100 OK 100 100 - 100 HG2 PRO 100 + HG2 PRO 100 OK 100 100 - 100 Reference assignment not found: HG3 PRO 100 - HG2 PRO 100 Peak 2825 from cnoeabs.peaks (3.27, 1.96, 27.17 ppm; 2.88 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 100 + HG2 PRO 100 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 100 + HG3 PRO 100 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 2826 from cnoeabs.peaks (3.63, 1.96, 27.17 ppm; 2.88 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 100 + HG2 PRO 100 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 100 + HG3 PRO 100 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 2827 from cnoeabs.peaks (8.85, 1.96, 27.17 ppm; 3.45 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 101 + HG2 PRO 100 OK 99 100 100 99 1.7-2.6 7262/2.3=61, 7261/2.3=55...(14) H GLU 101 + HG3 PRO 100 OK 99 100 100 99 3.3-4.1 7262/2.3=61, 7261/2.3=55...(12) Violated in 0 structures by 0.00 A. Peak 2828 from cnoeabs.peaks (4.50, 1.96, 27.17 ppm; 3.30 A): 2 out of 4 assignments used, quality = 0.99: HA PRO 100 + HG2 PRO 100 OK 91 100 100 91 3.9-3.9 3.8=63, 2800/1.8=28...(11) * HA PRO 100 + HG3 PRO 100 OK 91 100 100 91 4.0-4.0 3.8=63, 2800/1.8=28...(11) HA ASN 68 - HG3 PRO 100 far 0 99 0 - 8.5-13.9 HA ASN 68 - HG2 PRO 100 far 0 99 0 - 8.5-12.2 Violated in 20 structures by 0.20 A. Peak 2829 from cnoeabs.peaks (2.37, 1.96, 27.17 ppm; 2.75 A): 2 out of 6 assignments used, quality = 1.00: HB2 PRO 100 + HG2 PRO 100 OK 100 100 100 100 2.3-3.0 2.3=100 * HB2 PRO 100 + HG3 PRO 100 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 GLU 101 - HG2 PRO 100 far 0 96 0 - 4.9-5.4 HG2 GLU 75 - HG3 PRO 100 far 0 100 0 - 6.4-12.7 HB2 GLU 101 - HG3 PRO 100 far 0 96 0 - 6.6-6.9 HG2 GLU 75 - HG2 PRO 100 far 0 100 0 - 7.5-11.7 Violated in 0 structures by 0.00 A. Peak 2830 from cnoeabs.peaks (1.99, 1.96, 27.17 ppm; diagonal): 2 out of 2 assignments used, quality = 0.92: HG3 PRO 100 + HG3 PRO 100 OK 71 71 - 100 HG2 PRO 100 + HG2 PRO 100 OK 71 71 - 100 Reference assignment not found: HB3 PRO 100 - HG3 PRO 100 Peak 2831 from cnoeabs.peaks (1.96, 1.96, 27.17 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 PRO 100 + HG3 PRO 100 OK 100 100 - 100 HG2 PRO 100 + HG2 PRO 100 OK 100 100 - 100 Reference assignment not found: HG2 PRO 100 - HG3 PRO 100 Peak 2832 from cnoeabs.peaks (1.96, 1.96, 27.17 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 100 + HG3 PRO 100 OK 100 100 - 100 HG2 PRO 100 + HG2 PRO 100 OK 100 100 - 100 Peak 2833 from cnoeabs.peaks (3.27, 1.96, 27.17 ppm; 2.88 A): 2 out of 2 assignments used, quality = 1.00: HD2 PRO 100 + HG2 PRO 100 OK 100 100 100 100 2.3-3.0 2.3=100 * HD2 PRO 100 + HG3 PRO 100 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 2834 from cnoeabs.peaks (3.63, 1.96, 27.17 ppm; 2.88 A): 2 out of 2 assignments used, quality = 1.00: HD3 PRO 100 + HG2 PRO 100 OK 100 100 100 100 2.3-3.0 2.3=100 * HD3 PRO 100 + HG3 PRO 100 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 2835 from cnoeabs.peaks (8.85, 1.96, 27.17 ppm; 3.45 A): 2 out of 2 assignments used, quality = 1.00: H GLU 101 + HG2 PRO 100 OK 99 100 100 99 1.7-2.6 7262/2.3=61, 7261/2.3=55...(14) * H GLU 101 + HG3 PRO 100 OK 99 100 100 99 3.3-4.1 7262/2.3=61, 7261/2.3=55...(12) Violated in 0 structures by 0.00 A. Peak 2836 from cnoeabs.peaks (8.85, 4.42, 56.12 ppm; 3.13 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 101 + HA GLU 101 OK 100 100 100 100 2.9-2.9 3.0=100 H LYS 13 - HA GLU 101 far 0 100 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 2837 from cnoeabs.peaks (4.42, 4.42, 56.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 101 + HA GLU 101 OK 100 100 - 100 Peak 2838 from cnoeabs.peaks (2.35, 4.42, 56.12 ppm; 2.87 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 101 + HA GLU 101 OK 99 100 100 99 2.2-2.3 3.0=86, 1.8/2839=36...(27) HB2 PRO 100 + HA GLU 101 OK 76 96 95 83 4.1-5.6 2.3/2839=24, 7257/3.0=22...(15) HB2 ASP 26 - HA GLU 101 far 0 70 0 - 9.2-10.5 HG2 GLU 75 - HA GLU 101 far 0 93 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 2839 from cnoeabs.peaks (1.95, 4.42, 56.12 ppm; 2.94 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLU 101 + HA GLU 101 OK 100 100 100 100 2.9-3.0 3.0=92, 1.8/2838=39...(25) HG2 PRO 100 + HA GLU 101 OK 80 96 95 87 4.3-4.6 2.3/2838=25, 2835/3.0=19...(17) HG3 PRO 100 - HA GLU 101 far 0 96 0 - 5.9-6.1 HB VAL 69 - HA GLU 101 far 0 85 0 - 8.2-10.3 Violated in 0 structures by 0.00 A. Peak 2840 from cnoeabs.peaks (2.28, 4.42, 56.12 ppm; 2.66 A): 2 out of 9 assignments used, quality = 1.00: * HG2 GLU 101 + HA GLU 101 OK 96 100 100 96 2.8-3.0 2858=47, 1.8/2865=31...(31) HG3 GLU 101 + HA GLU 101 OK 96 100 100 96 3.5-3.7 2865=47, 1.8/2858=31...(30) HB3 GLN 72 - HA GLU 101 far 0 100 0 - 4.8-7.2 HG2 GLN 72 - HA GLU 101 far 0 98 0 - 4.9-7.6 HG2 GLN 96 - HA GLU 101 far 0 95 0 - 8.4-15.2 HB2 GLU 75 - HA GLU 101 far 0 98 0 - 8.6-11.3 HB3 GLU 75 - HA GLU 101 far 0 99 0 - 8.8-11.9 HG3 GLU 94 - HA GLU 101 far 0 79 0 - 9.0-17.6 HB2 ASP 26 - HA GLU 101 far 0 59 0 - 9.2-10.5 Violated in 20 structures by 0.10 A. Peak 2841 from cnoeabs.peaks (2.28, 4.42, 56.12 ppm; 2.66 A): 2 out of 9 assignments used, quality = 1.00: HG2 GLU 101 + HA GLU 101 OK 96 100 100 96 2.8-3.0 2858=47, 1.8/2865=31...(31) * HG3 GLU 101 + HA GLU 101 OK 96 100 100 96 3.5-3.7 2865=47, 1.8/2858=31...(30) HB3 GLN 72 - HA GLU 101 far 0 100 0 - 4.8-7.2 HG2 GLN 72 - HA GLU 101 far 0 99 0 - 4.9-7.6 HG2 GLN 96 - HA GLU 101 far 0 94 0 - 8.4-15.2 HB2 GLU 75 - HA GLU 101 far 0 98 0 - 8.6-11.3 HB3 GLU 75 - HA GLU 101 far 0 98 0 - 8.8-11.9 HG3 GLU 94 - HA GLU 101 far 0 77 0 - 9.0-17.6 HB2 ASP 26 - HA GLU 101 far 0 61 0 - 9.2-10.5 Violated in 20 structures by 0.10 A. Peak 2842 from cnoeabs.peaks (7.76, 4.42, 56.12 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 102 + HA GLU 101 OK 100 100 100 100 3.2-3.3 3.6=98, 7268/3.0=68...(12) H GLN 72 - HA GLU 101 far 0 100 0 - 7.2-9.7 Violated in 0 structures by 0.00 A. Peak 2843 from cnoeabs.peaks (8.85, 2.35, 29.35 ppm; 3.62 A): 1 out of 3 assignments used, quality = 0.99: * H GLU 101 + HB2 GLU 101 OK 99 100 100 99 3.6-3.8 4.0=73, 7268/4.1=49...(14) H TRP 80 - HB2 GLN 81 poor 20 80 50 49 5.0-6.4 10356/4.0=30...(4) H LYS 13 - HB2 GLU 101 far 0 100 0 - 9.8-10.8 Violated in 1 structures by 0.01 A. Peak 2844 from cnoeabs.peaks (4.42, 2.35, 29.35 ppm; 3.16 A): 2 out of 4 assignments used, quality = 1.00: * HA GLU 101 + HB2 GLU 101 OK 100 100 100 100 2.2-2.3 3.0=100 HA ASP 82 + HB2 GLN 81 OK 37 100 70 53 4.0-5.7 3.0/10393=34...(5) HA VAL 103 - HB2 GLU 101 far 0 70 0 - 6.8-8.9 HA VAL 21 - HB2 GLN 81 far 0 85 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 2845 from cnoeabs.peaks (2.35, 2.35, 29.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 101 + HB2 GLU 101 OK 100 100 - 100 HB2 GLN 81 + HB2 GLN 81 OK 100 100 - 100 Peak 2846 from cnoeabs.peaks (1.95, 2.35, 29.35 ppm; 2.76 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLU 101 + HB2 GLU 101 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 100 - HB2 GLU 101 far 0 96 0 - 4.9-5.4 HG3 PRO 100 - HB2 GLU 101 far 0 96 0 - 6.6-6.9 HB VAL 69 - HB2 GLU 101 far 0 85 0 - 7.2-9.5 HG3 PRO 43 - HB2 GLN 81 far 0 90 0 - 8.4-12.1 HB3 LEU 70 - HB2 GLU 101 far 0 100 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 2847 from cnoeabs.peaks (2.28, 2.35, 29.35 ppm; 2.65 A): 3 out of 12 assignments used, quality = 1.00: HG3 GLU 101 + HB2 GLU 101 OK 97 100 100 97 3.0-3.0 3.0=69, 1.8/2866=31...(22) * HG2 GLU 101 + HB2 GLU 101 OK 97 100 100 97 2.5-2.6 3.0=69, 1.8/2866=31...(22) HB3 GLN 72 + HB2 GLU 101 OK 43 100 85 50 3.0-7.2 10491/4.0=16, 2373=9...(10) HG2 GLN 72 - HB2 GLU 101 far 5 98 5 - 3.0-7.5 HB2 GLU 75 - HB2 GLU 101 far 0 98 0 - 7.0-11.4 HB3 GLU 75 - HB2 GLU 101 far 0 99 0 - 7.6-12.8 HG2 GLN 89 - HB2 GLN 81 far 0 65 0 - 8.7-16.5 HG2 GLN 86 - HB2 GLN 81 far 0 100 0 - 9.3-11.0 HB2 GLU 75 - HB2 GLN 81 far 0 98 0 - 9.4-12.5 HB3 GLU 75 - HB2 GLN 81 far 0 98 0 - 9.5-11.9 HB2 GLN 86 - HB2 GLN 81 far 0 94 0 - 9.7-12.0 HB2 ASP 26 - HB2 GLU 101 far 0 59 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 2848 from cnoeabs.peaks (2.28, 2.35, 29.35 ppm; 2.65 A): 3 out of 12 assignments used, quality = 1.00: * HG3 GLU 101 + HB2 GLU 101 OK 97 100 100 97 3.0-3.0 3.0=69, 1.8/2866=31...(22) HG2 GLU 101 + HB2 GLU 101 OK 97 100 100 97 2.5-2.6 3.0=69, 1.8/2866=31...(22) HB3 GLN 72 + HB2 GLU 101 OK 43 100 85 50 3.0-7.2 10491/4.0=16, 2373=9...(10) HG2 GLN 72 - HB2 GLU 101 far 5 99 5 - 3.0-7.5 HB2 GLU 75 - HB2 GLU 101 far 0 98 0 - 7.0-11.4 HB3 GLU 75 - HB2 GLU 101 far 0 98 0 - 7.6-12.8 HG2 GLN 89 - HB2 GLN 81 far 0 63 0 - 8.7-16.5 HG2 GLN 86 - HB2 GLN 81 far 0 100 0 - 9.3-11.0 HB2 GLU 75 - HB2 GLN 81 far 0 97 0 - 9.4-12.5 HB3 GLU 75 - HB2 GLN 81 far 0 98 0 - 9.5-11.9 HB2 GLN 86 - HB2 GLN 81 far 0 94 0 - 9.7-12.0 HB2 ASP 26 - HB2 GLU 101 far 0 61 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 2849 from cnoeabs.peaks (7.76, 2.35, 29.35 ppm; 4.56 A): 2 out of 3 assignments used, quality = 1.00: * H VAL 102 + HB2 GLU 101 OK 100 100 100 100 4.4-4.6 4.1=100 H GLN 72 + HB2 GLU 101 OK 48 100 75 64 5.3-9.3 ~9673=19, 2294/2847=16...(8) HD22 ASN 71 - HB2 GLU 101 far 0 82 0 - 8.2-12.0 Violated in 1 structures by 0.00 A. Peak 2850 from cnoeabs.peaks (8.85, 1.95, 29.35 ppm; 2.97 A): 2 out of 7 assignments used, quality = 1.00: H ALA 64 + HB3 GLU 63 OK 99 100 100 100 1.9-2.2 6832=94, 6831/1.8=59...(18) * H GLU 101 + HB3 GLU 101 OK 95 100 100 95 2.9-3.2 2843/1.8=41, 4.0=40...(14) H TRP 80 - HG13 ILE 90 far 0 78 0 - 6.8-16.1 H SER 105 - HB2 GLU 94 far 0 62 0 - 8.3-14.4 H LYS 13 - HB3 GLU 101 far 0 100 0 - 8.8-10.2 H LYS 13 - HB2 GLU 54 far 0 99 0 - 9.7-10.3 H SER 105 - HG13 ILE 90 far 0 97 0 - 9.8-15.8 Violated in 0 structures by 0.00 A. Peak 2851 from cnoeabs.peaks (4.42, 1.95, 29.35 ppm; 3.32 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 101 + HB3 GLU 101 OK 100 100 100 100 2.9-3.0 3.0=100 HA VAL 103 - HB3 GLU 101 far 0 70 0 - 6.6-8.1 HA VAL 103 - HB2 GLU 94 far 0 38 0 - 7.1-14.4 HA ASP 82 - HG13 ILE 90 far 0 98 0 - 9.8-16.8 HA VAL 103 - HG13 ILE 90 far 0 67 0 - 10.0-19.0 Violated in 0 structures by 0.00 A. Peak 2852 from cnoeabs.peaks (2.35, 1.95, 29.35 ppm; 2.64 A): 2 out of 13 assignments used, quality = 1.00: * HB2 GLU 101 + HB3 GLU 101 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 54 + HB2 GLU 54 OK 97 98 100 100 2.2-2.8 3.0=69, 1642/1.8=56...(20) HB2 PRO 100 - HB3 GLU 101 far 0 96 0 - 4.4-7.0 HG2 GLU 56 - HB2 GLU 54 far 0 74 0 - 6.6-8.3 HG2 GLU 75 - HB3 GLU 101 far 0 93 0 - 6.8-11.0 HG2 GLN 50 - HB2 GLU 54 far 0 63 0 - 7.5-9.7 HG2 GLU 56 - HB3 GLU 63 far 0 77 0 - 7.8-10.7 HG3 GLN 19 - HG13 ILE 90 far 0 57 0 - 9.1-18.9 HB3 LEU 17 - HG13 ILE 90 far 0 98 0 - 9.1-16.5 HB2 ASP 26 - HB3 GLU 101 far 0 70 0 - 9.1-11.7 HB2 PRO 100 - HB2 GLU 94 far 0 59 0 - 9.7-14.5 HB3 ASP 26 - HB3 GLU 101 far 0 79 0 - 9.8-13.0 HB2 ASP 26 - HB2 GLU 54 far 0 67 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 2853 from cnoeabs.peaks (1.95, 1.95, 29.35 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB3 GLU 101 + HB3 GLU 101 OK 100 100 - 100 HB3 GLU 63 + HB3 GLU 63 OK 100 100 - 100 HG13 ILE 90 + HG13 ILE 90 OK 98 98 - 100 HB2 GLU 54 + HB2 GLU 54 OK 97 97 - 100 HB2 GLU 94 + HB2 GLU 94 OK 39 39 - 100 Peak 2854 from cnoeabs.peaks (2.28, 1.95, 29.35 ppm; 2.55 A): 5 out of 22 assignments used, quality = 1.00: HG3 GLU 101 + HB3 GLU 101 OK 95 100 100 95 2.3-2.4 3.0=61, 2866/1.8=29...(19) * HG2 GLU 101 + HB3 GLU 101 OK 95 100 100 95 3.0-3.0 3.0=61, 2866/1.8=29...(19) HG3 GLU 54 + HB2 GLU 54 OK 85 88 100 97 2.7-3.0 3.0=62, 1649/1.8=50...(18) HG3 GLU 94 + HB2 GLU 94 OK 41 44 100 94 2.4-3.0 3.0=61, 1.8/2611=32...(20) HB3 GLN 72 + HB3 GLU 101 OK 39 100 90 43 2.2-5.6 10491/4.0=14...(10) HG2 GLN 72 - HB3 GLU 101 poor 19 98 60 32 2.4-5.8 2304/9673=7, 3.5/9483=4...(12) HG2 GLN 89 - HG13 ILE 90 far 0 63 0 - 4.1-9.2 HG2 GLN 96 - HG13 ILE 90 far 0 92 0 - 4.1-14.9 HG3 GLU 94 - HG13 ILE 90 far 0 76 0 - 4.6-11.5 HB2 GLU 75 - HB3 GLU 101 far 0 98 0 - 5.7-10.2 HG2 GLN 89 - HB2 GLU 94 far 0 35 0 - 5.7-16.3 HB3 GLU 75 - HB3 GLU 101 far 0 99 0 - 6.0-11.6 HG2 GLN 96 - HB2 GLU 94 far 0 57 0 - 6.6-9.1 HB2 GLN 86 - HG13 ILE 90 far 0 92 0 - 7.9-13.3 HB2 GLN 86 - HB2 GLU 94 far 0 57 0 - 8.4-19.2 HG2 GLN 86 - HB2 GLU 94 far 0 64 0 - 8.9-20.9 HB2 ASP 26 - HB3 GLU 101 far 0 59 0 - 9.1-11.7 HG2 GLN 86 - HG13 ILE 90 far 0 99 0 - 9.3-15.0 HG2 GLN 96 - HB3 GLU 101 far 0 95 0 - 9.5-15.2 HB3 GLN 49 - HB2 GLU 54 far 0 70 0 - 9.6-11.8 HG2 GLN 49 - HB2 GLU 54 far 0 93 0 - 9.7-12.6 HB2 ASP 26 - HB2 GLU 54 far 0 57 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 2855 from cnoeabs.peaks (2.28, 1.95, 29.35 ppm; 2.55 A): 5 out of 22 assignments used, quality = 1.00: * HG3 GLU 101 + HB3 GLU 101 OK 95 100 100 95 2.3-2.4 3.0=61, 2866/1.8=29...(19) HG2 GLU 101 + HB3 GLU 101 OK 95 100 100 95 3.0-3.0 3.0=61, 2866/1.8=29...(19) HG3 GLU 54 + HB2 GLU 54 OK 84 86 100 97 2.7-3.0 3.0=62, 1649/1.8=49...(18) HG3 GLU 94 + HB2 GLU 94 OK 40 43 100 94 2.4-3.0 3.0=61, 1.8/2611=32...(20) HB3 GLN 72 + HB3 GLU 101 OK 39 100 90 43 2.2-5.6 10491/4.0=14...(10) HG2 GLN 72 - HB3 GLU 101 poor 19 99 60 32 2.4-5.8 2304/9673=7, 3.5/9483=4...(12) HG2 GLN 89 - HG13 ILE 90 far 0 61 0 - 4.1-9.2 HG2 GLN 96 - HG13 ILE 90 far 0 91 0 - 4.1-14.9 HG3 GLU 94 - HG13 ILE 90 far 0 74 0 - 4.6-11.5 HB2 GLU 75 - HB3 GLU 101 far 0 98 0 - 5.7-10.2 HG2 GLN 89 - HB2 GLU 94 far 0 34 0 - 5.7-16.3 HB3 GLU 75 - HB3 GLU 101 far 0 98 0 - 6.0-11.6 HG2 GLN 96 - HB2 GLU 94 far 0 56 0 - 6.6-9.1 HB2 GLN 86 - HG13 ILE 90 far 0 91 0 - 7.9-13.3 HB2 GLN 86 - HB2 GLU 94 far 0 56 0 - 8.4-19.2 HG2 GLN 86 - HB2 GLU 94 far 0 65 0 - 8.9-20.9 HB2 ASP 26 - HB3 GLU 101 far 0 61 0 - 9.1-11.7 HG2 GLN 86 - HG13 ILE 90 far 0 99 0 - 9.3-15.0 HG2 GLN 96 - HB3 GLU 101 far 0 94 0 - 9.5-15.2 HB3 GLN 49 - HB2 GLU 54 far 0 68 0 - 9.6-11.8 HG2 GLN 49 - HB2 GLU 54 far 0 94 0 - 9.7-12.6 HB2 ASP 26 - HB2 GLU 54 far 0 59 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 2856 from cnoeabs.peaks (7.76, 1.95, 29.35 ppm; 3.53 A): 1 out of 6 assignments used, quality = 0.97: * H VAL 102 + HB3 GLU 101 OK 97 100 100 97 3.4-3.8 4.1=63, 2842/3.0=54...(9) H GLN 72 - HB3 GLU 101 poor 12 100 25 47 4.8-7.7 2.9/9673=18, 2849/1.8=15...(8) HD22 ASN 71 - HB3 GLU 101 far 0 82 0 - 8.5-10.7 HD22 ASN 71 - HB3 GLU 63 far 0 82 0 - 9.0-10.7 H VAL 102 - HG13 ILE 90 far 0 99 0 - 9.1-19.5 H VAL 102 - HB2 GLU 94 far 0 65 0 - 9.4-13.3 Violated in 17 structures by 0.06 A. Peak 2857 from cnoeabs.peaks (8.85, 2.28, 36.59 ppm; 2.93 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 101 + HG2 GLU 101 OK 95 100 100 95 2.4-2.9 7266=50, 7267/1.8=36...(16) H GLU 101 + HG3 GLU 101 OK 95 100 100 95 1.9-2.4 7267=50, 7266/1.8=36...(15) H SER 105 - HG3 GLU 94 far 0 48 0 - 6.4-16.1 H GLU 101 - HG3 GLU 94 far 0 51 0 - 8.2-15.5 Violated in 0 structures by 0.00 A. Peak 2858 from cnoeabs.peaks (4.42, 2.28, 36.59 ppm; 2.72 A): 2 out of 6 assignments used, quality = 1.00: * HA GLU 101 + HG2 GLU 101 OK 97 100 100 97 2.8-3.0 2840=50, 2841/1.8=33...(32) HA GLU 101 + HG3 GLU 101 OK 97 100 100 97 3.5-3.7 2841=50, 2840/1.8=33...(31) HA VAL 103 - HG3 GLU 94 far 0 29 0 - 4.3-16.1 HA VAL 103 - HG3 GLU 101 far 0 69 0 - 8.4-9.0 HA VAL 103 - HG2 GLU 101 far 0 70 0 - 8.5-9.3 HA GLU 101 - HG3 GLU 94 far 0 51 0 - 9.0-17.6 Violated in 18 structures by 0.04 A. Peak 2859 from cnoeabs.peaks (2.35, 2.28, 36.59 ppm; 2.40 A): 3 out of 7 assignments used, quality = 0.99: HB2 GLU 101 + HG3 GLU 101 OK 92 100 100 92 3.0-3.0 3.0=51, 2848/1.8=22...(22) * HB2 GLU 101 + HG2 GLU 101 OK 92 100 100 92 2.5-2.6 3.0=51, 2848/1.8=22...(22) HB2 PRO 100 + HG2 GLU 101 OK 24 96 95 26 2.6-4.9 3.9/7266=10, 2838/4.0=8...(6) HB2 PRO 100 - HG3 GLU 101 far 5 96 5 - 2.4-5.4 HG2 GLU 75 - HG3 GLU 101 far 0 93 0 - 7.3-9.7 HB2 PRO 100 - HG3 GLU 94 far 0 46 0 - 8.2-16.2 HG2 GLU 75 - HG2 GLU 101 far 0 93 0 - 8.8-11.1 Violated in 2 structures by 0.00 A. Peak 2860 from cnoeabs.peaks (1.95, 2.28, 36.59 ppm; 2.44 A): 5 out of 13 assignments used, quality = 1.00: HB3 GLU 101 + HG3 GLU 101 OK 93 100 100 93 2.3-2.4 3.0=54, 1.8/2866=27...(20) * HB3 GLU 101 + HG2 GLU 101 OK 93 100 100 93 3.0-3.0 3.0=54, 1.8/2859=27...(20) HB2 GLU 94 + HG3 GLU 94 OK 27 30 100 90 2.4-3.0 3.0=54, 1.8/1637=24...(21) HG2 PRO 100 + HG3 GLU 101 OK 20 96 100 21 2.4-3.4 2839/4.0=9, 2835/7267=7...(5) HG2 PRO 100 + HG2 GLU 101 OK 20 96 95 22 2.4-4.2 2839/4.0=9, 2827/7266=7...(4) HG3 PRO 100 - HG3 GLU 101 far 0 96 0 - 4.1-4.6 HG3 PRO 100 - HG2 GLU 101 far 0 96 0 - 4.2-5.2 HG13 ILE 90 - HG3 GLU 94 far 0 50 0 - 4.6-11.5 HB3 GLN 89 - HG3 GLU 94 far 0 50 0 - 6.2-15.3 HB VAL 69 - HG3 GLU 101 far 0 85 0 - 8.8-11.0 HG3 PRO 100 - HG3 GLU 94 far 0 46 0 - 9.3-16.0 HG2 PRO 100 - HG3 GLU 94 far 0 46 0 - 9.3-15.7 HB VAL 69 - HG2 GLU 101 far 0 85 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 2861 from cnoeabs.peaks (2.28, 2.28, 36.59 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 GLU 101 + HG2 GLU 101 OK 100 100 - 100 HG3 GLU 101 + HG3 GLU 101 OK 100 100 - 100 HG3 GLU 94 + HG3 GLU 94 OK 34 34 - 100 Peak 2862 from cnoeabs.peaks (2.28, 2.28, 36.59 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 GLU 101 + HG3 GLU 101 OK 100 100 - 100 HG2 GLU 101 + HG2 GLU 101 OK 100 100 - 100 HG3 GLU 94 + HG3 GLU 94 OK 33 33 - 100 Reference assignment not found: HG3 GLU 101 - HG2 GLU 101 Peak 2863 from cnoeabs.peaks (7.76, 2.28, 36.59 ppm; 3.68 A): 2 out of 7 assignments used, quality = 1.00: * H VAL 102 + HG2 GLU 101 OK 95 100 100 95 4.5-4.8 2856/3.0=52, 2842/4.0=44...(11) H VAL 102 + HG3 GLU 101 OK 95 100 100 95 4.0-4.2 2856/3.0=52, 2842/4.0=44...(10) H GLN 72 - HG3 GLU 101 far 0 100 0 - 6.5-7.7 H VAL 102 - HG3 GLU 94 far 0 51 0 - 6.7-15.1 H GLN 72 - HG2 GLU 101 far 0 100 0 - 7.3-8.7 HD22 ASN 71 - HG3 GLU 101 far 0 82 0 - 9.1-11.0 HD22 ASN 71 - HG2 GLU 101 far 0 82 0 - 9.5-11.2 Violated in 20 structures by 0.16 A. Peak 2864 from cnoeabs.peaks (8.85, 2.28, 36.59 ppm; 2.93 A): 2 out of 4 assignments used, quality = 1.00: H GLU 101 + HG2 GLU 101 OK 95 100 100 95 2.4-2.9 7266=50, 7267/1.8=36...(16) * H GLU 101 + HG3 GLU 101 OK 95 100 100 95 1.9-2.4 7267=50, 7266/1.8=36...(15) H SER 105 - HG3 GLU 94 far 0 47 0 - 6.4-16.1 H GLU 101 - HG3 GLU 94 far 0 49 0 - 8.2-15.5 Violated in 0 structures by 0.00 A. Peak 2865 from cnoeabs.peaks (4.42, 2.28, 36.59 ppm; 2.72 A): 2 out of 6 assignments used, quality = 1.00: HA GLU 101 + HG2 GLU 101 OK 97 100 100 97 2.8-3.0 2840=50, 2841/1.8=33...(32) * HA GLU 101 + HG3 GLU 101 OK 97 100 100 97 3.5-3.7 2841=50, 2840/1.8=33...(31) HA VAL 103 - HG3 GLU 94 far 0 28 0 - 4.3-16.1 HA VAL 103 - HG3 GLU 101 far 0 70 0 - 8.4-9.0 HA VAL 103 - HG2 GLU 101 far 0 69 0 - 8.5-9.3 HA GLU 101 - HG3 GLU 94 far 0 49 0 - 9.0-17.6 Violated in 18 structures by 0.04 A. Peak 2866 from cnoeabs.peaks (2.35, 2.28, 36.59 ppm; 2.40 A): 3 out of 7 assignments used, quality = 0.99: * HB2 GLU 101 + HG3 GLU 101 OK 92 100 100 92 3.0-3.0 3.0=51, 2848/1.8=22...(22) HB2 GLU 101 + HG2 GLU 101 OK 92 100 100 92 2.5-2.6 3.0=51, 2848/1.8=22...(22) HB2 PRO 100 + HG2 GLU 101 OK 24 96 95 26 2.6-4.9 3.9/7266=10, 2838/4.0=8...(6) HB2 PRO 100 - HG3 GLU 101 far 5 96 5 - 2.4-5.4 HG2 GLU 75 - HG3 GLU 101 far 0 93 0 - 7.3-9.7 HB2 PRO 100 - HG3 GLU 94 far 0 44 0 - 8.2-16.2 HG2 GLU 75 - HG2 GLU 101 far 0 93 0 - 8.8-11.1 Violated in 2 structures by 0.00 A. Peak 2867 from cnoeabs.peaks (1.95, 2.28, 36.59 ppm; 2.44 A): 5 out of 13 assignments used, quality = 1.00: * HB3 GLU 101 + HG3 GLU 101 OK 93 100 100 93 2.3-2.4 3.0=54, 1.8/2866=27...(20) HB3 GLU 101 + HG2 GLU 101 OK 93 100 100 93 3.0-3.0 3.0=54, 1.8/2866=27...(20) HB2 GLU 94 + HG3 GLU 94 OK 26 29 100 90 2.4-3.0 3.0=54, 1.8/1637=23...(21) HG2 PRO 100 + HG3 GLU 101 OK 20 96 100 21 2.4-3.4 2839/4.0=9, 2835/7267=7...(5) HG2 PRO 100 + HG2 GLU 101 OK 20 96 95 22 2.4-4.2 2839/4.0=9, 2827/7266=7...(4) HG3 PRO 100 - HG3 GLU 101 far 0 96 0 - 4.1-4.6 HG3 PRO 100 - HG2 GLU 101 far 0 96 0 - 4.2-5.2 HG13 ILE 90 - HG3 GLU 94 far 0 48 0 - 4.6-11.5 HB3 GLN 89 - HG3 GLU 94 far 0 48 0 - 6.2-15.3 HB VAL 69 - HG3 GLU 101 far 0 85 0 - 8.8-11.0 HG3 PRO 100 - HG3 GLU 94 far 0 44 0 - 9.3-16.0 HG2 PRO 100 - HG3 GLU 94 far 0 44 0 - 9.3-15.7 HB VAL 69 - HG2 GLU 101 far 0 85 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 2868 from cnoeabs.peaks (2.28, 2.28, 36.59 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 GLU 101 + HG3 GLU 101 OK 100 100 - 100 HG2 GLU 101 + HG2 GLU 101 OK 100 100 - 100 HG3 GLU 94 + HG3 GLU 94 OK 33 33 - 100 Reference assignment not found: HG2 GLU 101 - HG3 GLU 101 Peak 2869 from cnoeabs.peaks (2.28, 2.28, 36.59 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 GLU 101 + HG3 GLU 101 OK 100 100 - 100 HG2 GLU 101 + HG2 GLU 101 OK 100 100 - 100 HG3 GLU 94 + HG3 GLU 94 OK 32 32 - 100 Peak 2870 from cnoeabs.peaks (7.76, 2.28, 36.59 ppm; 3.68 A): 2 out of 7 assignments used, quality = 1.00: H VAL 102 + HG2 GLU 101 OK 95 100 100 95 4.5-4.8 2856/3.0=52, 2842/4.0=44...(11) * H VAL 102 + HG3 GLU 101 OK 95 100 100 95 4.0-4.2 2856/3.0=52, 2842/4.0=44...(10) H GLN 72 - HG3 GLU 101 far 0 100 0 - 6.5-7.7 H VAL 102 - HG3 GLU 94 far 0 49 0 - 6.7-15.1 H GLN 72 - HG2 GLU 101 far 0 100 0 - 7.3-8.7 HD22 ASN 71 - HG3 GLU 101 far 0 82 0 - 9.1-11.0 HD22 ASN 71 - HG2 GLU 101 far 0 82 0 - 9.5-11.2 Violated in 20 structures by 0.16 A. Peak 2871 from cnoeabs.peaks (7.76, 4.24, 60.97 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 102 + HA VAL 102 OK 100 100 100 100 2.8-2.9 3.0=100 H GLN 72 - HA VAL 102 far 0 100 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 2872 from cnoeabs.peaks (4.24, 4.24, 60.97 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA VAL 102 + HA VAL 102 OK 100 100 - 100 HA ILE 28 + HA ILE 28 OK 78 78 - 100 HA VAL 29 + HA VAL 29 OK 74 74 - 100 Peak 2873 from cnoeabs.peaks (2.19, 4.24, 60.97 ppm; 4.06 A): 3 out of 6 assignments used, quality = 1.00: * HB VAL 102 + HA VAL 102 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 GLN 27 + HA ILE 28 OK 79 81 100 98 4.0-4.6 6355/3.0=67, ~6354=43...(13) HG3 GLN 27 + HA VAL 29 OK 62 75 85 98 4.6-6.3 8195/3.2=70, 8198/810=61...(10) HG3 GLN 96 - HA VAL 102 far 0 99 0 - 8.7-14.9 HB2 PRO 35 - HA ILE 28 far 0 80 0 - 9.1-9.8 HB3 GLU 94 - HA VAL 102 far 0 59 0 - 9.6-15.2 Violated in 0 structures by 0.00 A. Peak 2874 from cnoeabs.peaks (0.23, 4.24, 60.97 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 102 + HA VAL 102 OK 100 100 100 100 2.1-2.4 3.2=100 QB ALA 24 - HA VAL 102 far 0 79 0 - 7.4-8.1 HG2 LYS 98 - HA VAL 102 far 0 87 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 2875 from cnoeabs.peaks (0.84, 4.24, 60.97 ppm; 3.13 A): 3 out of 17 assignments used, quality = 1.00: * QG2 VAL 102 + HA VAL 102 OK 98 100 100 98 2.4-2.7 3.2=94, 7279/3.0=38...(9) QG2 ILE 11 + HA VAL 102 OK 75 98 95 80 3.4-4.7 8061=52, 8736/2876=28...(9) QG1 VAL 103 + HA VAL 102 OK 21 73 40 73 3.5-5.5 2.1/8587=36, 3.9/2876=33...(8) QG2 VAL 6 - HA VAL 29 poor 16 75 30 69 2.9-8.3 11211/810=58...(3) QG1 VAL 6 - HA VAL 29 far 4 75 5 - 4.6-8.4 QD1 LEU 12 - HA VAL 102 far 0 100 0 - 4.9-5.6 QG2 ILE 11 - HA ILE 28 far 0 77 0 - 5.2-6.9 QG2 VAL 25 - HA VAL 102 far 0 99 0 - 6.0-8.6 QG2 ILE 23 - HA VAL 102 far 0 65 0 - 6.3-7.2 QG2 VAL 6 - HA ILE 28 far 0 81 0 - 6.3-10.6 QG1 VAL 103 - HA ILE 28 far 0 53 0 - 6.6-8.8 QG2 VAL 25 - HA ILE 28 far 0 80 0 - 7.8-9.7 QD1 LEU 51 - HA VAL 102 far 0 94 0 - 7.9-9.1 QG1 VAL 6 - HA ILE 28 far 0 81 0 - 7.9-10.5 QD1 LEU 109 - HA ILE 28 far 0 81 0 - 8.5-22.0 QG2 ILE 11 - HA VAL 29 far 0 71 0 - 8.6-10.4 HD2 LYS 98 - HA VAL 102 far 0 81 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 2876 from cnoeabs.peaks (8.37, 4.24, 60.97 ppm; 3.47 A): 1 out of 4 assignments used, quality = 0.99: * H VAL 103 + HA VAL 102 OK 99 100 100 99 2.1-2.4 3.5=95, 7285/3.2=41...(10) H ALA 73 - HA VAL 102 far 0 100 0 - 6.3-6.9 H ILE 77 - HA VAL 102 far 0 82 0 - 8.7-9.4 H VAL 103 - HA ILE 28 far 0 81 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 2877 from cnoeabs.peaks (7.76, 2.19, 33.09 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 102 + HB VAL 102 OK 100 100 100 100 2.7-3.0 4.0=100 H GLN 72 - HB VAL 102 far 0 100 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 2878 from cnoeabs.peaks (4.24, 2.19, 33.09 ppm; 4.53 A): 3 out of 3 assignments used, quality = 1.00: * HA VAL 102 + HB VAL 102 OK 100 100 100 100 3.0-3.0 3.0=100 HA ILE 28 + HG3 GLN 27 OK 97 98 100 100 4.0-4.6 3.0/6355=79, ~6354=54...(14) HA VAL 29 + HG3 GLN 27 OK 93 99 95 100 4.6-6.3 3.2/8195=81, 810/8198=73...(10) Violated in 0 structures by 0.00 A. Peak 2879 from cnoeabs.peaks (2.19, 2.19, 33.09 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 102 + HB VAL 102 OK 100 100 - 100 HG3 GLN 27 + HG3 GLN 27 OK 99 99 - 100 Peak 2880 from cnoeabs.peaks (0.23, 2.19, 33.09 ppm; 4.18 A): 1 out of 4 assignments used, quality = 1.00: * QG1 VAL 102 + HB VAL 102 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 LYS 98 - HB VAL 102 far 0 87 0 - 6.4-9.9 QB ALA 24 - HB VAL 102 far 0 79 0 - 8.5-9.2 QB ALA 24 - HG3 GLN 27 far 0 77 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 2881 from cnoeabs.peaks (0.84, 2.19, 33.09 ppm; 3.59 A): 1 out of 14 assignments used, quality = 1.00: * QG2 VAL 102 + HB VAL 102 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 103 - HB VAL 102 far 0 73 0 - 5.3-6.4 QG2 ILE 11 - HB VAL 102 far 0 98 0 - 5.9-7.0 QG2 VAL 6 - HG3 GLN 27 far 0 99 0 - 5.9-9.2 QG2 ILE 23 - HB VAL 102 far 0 65 0 - 5.9-7.1 QD1 LEU 12 - HB VAL 102 far 0 100 0 - 5.9-6.7 QG1 VAL 6 - HG3 GLN 27 far 0 99 0 - 6.3-11.2 HD2 LYS 98 - HB VAL 102 far 0 81 0 - 6.9-8.9 QG2 VAL 25 - HG3 GLN 27 far 0 98 0 - 7.2-9.1 QG2 ILE 11 - HG3 GLN 27 far 0 97 0 - 7.7-8.7 QG2 VAL 25 - HB VAL 102 far 0 99 0 - 8.0-10.7 QG1 VAL 103 - HG3 GLN 27 far 0 72 0 - 8.8-11.1 QD1 LEU 51 - HB VAL 102 far 0 94 0 - 9.1-10.6 QD1 LEU 51 - HG3 GLN 27 far 0 92 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 2883 from cnoeabs.peaks (7.76, 0.23, 22.37 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 102 + QG1 VAL 102 OK 100 100 100 100 3.8-3.9 4.0=100 H GLN 72 - QG1 VAL 102 far 0 100 0 - 6.0-6.6 Violated in 0 structures by 0.00 A. Peak 2884 from cnoeabs.peaks (4.24, 0.23, 22.37 ppm; 3.78 A): 1 out of 6 assignments used, quality = 1.00: * HA VAL 102 + QG1 VAL 102 OK 100 100 100 100 2.1-2.4 3.2=100 HA ALA 24 - QG1 VAL 102 far 0 99 0 - 6.7-7.3 HB THR 74 - QG1 VAL 102 far 0 96 0 - 8.3-8.8 HA SER 38 - QG1 VAL 102 far 0 100 0 - 9.6-11.0 HA ALA 47 - QG1 VAL 102 far 0 97 0 - 9.8-10.6 HA3 GLY 106 - QG1 VAL 102 far 0 99 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 2885 from cnoeabs.peaks (2.19, 0.23, 22.37 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 102 + QG1 VAL 102 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 GLN 96 - QG1 VAL 102 far 0 99 0 - 7.2-12.3 HB3 GLU 94 - QG1 VAL 102 far 0 59 0 - 8.4-11.8 Violated in 0 structures by 0.00 A. Peak 2886 from cnoeabs.peaks (0.23, 0.23, 22.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 102 + QG1 VAL 102 OK 100 100 - 100 Peak 2887 from cnoeabs.peaks (0.84, 0.23, 22.37 ppm; 3.06 A): 3 out of 12 assignments used, quality = 1.00: * QG2 VAL 102 + QG1 VAL 102 OK 100 100 100 100 2.0-2.1 2.1=100 QD1 LEU 12 + QG1 VAL 102 OK 95 100 100 95 3.3-4.0 2.1/8073=47, ~10212=31...(28) QG2 ILE 23 + QG1 VAL 102 OK 31 65 100 47 3.4-4.3 8812/8095=15...(9) QG1 VAL 103 - QG1 VAL 102 far 11 73 15 - 3.5-5.0 QG2 ILE 11 - QG1 VAL 102 far 10 98 10 - 4.5-5.5 QG2 VAL 25 - QG1 VAL 102 far 0 99 0 - 5.2-7.5 QD1 LEU 51 - QG1 VAL 102 far 0 94 0 - 5.9-7.2 HD2 LYS 98 - QG1 VAL 102 far 0 81 0 - 7.1-9.1 HG LEU 15 - QG1 VAL 102 far 0 100 0 - 7.6-9.4 QD1 LEU 17 - QG1 VAL 102 far 0 100 0 - 8.7-10.0 QD2 LEU 17 - QG1 VAL 102 far 0 100 0 - 9.4-10.3 QD1 LEU 109 - QG1 VAL 102 far 0 100 0 - 9.6-15.8 Violated in 0 structures by 0.00 A. Peak 2888 from cnoeabs.peaks (8.37, 0.23, 22.37 ppm; 3.91 A): 2 out of 4 assignments used, quality = 1.00: * H VAL 103 + QG1 VAL 102 OK 99 100 100 99 2.0-3.2 7285=88, 2876/3.2=63...(9) H ALA 73 + QG1 VAL 102 OK 82 100 90 92 5.0-5.6 8488/8526=55, ~10711=33...(12) H ILE 77 - QG1 VAL 102 far 12 82 15 - 5.3-6.1 H TRP 48 - QG1 VAL 102 far 0 57 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 2889 from cnoeabs.peaks (7.76, 0.84, 22.84 ppm; 3.30 A): 2 out of 3 assignments used, quality = 1.00: * H VAL 102 + QG2 VAL 102 OK 99 100 100 99 2.0-2.8 7279=76, 7277/2.1=56...(18) H GLN 72 + QG2 VAL 102 OK 43 100 50 86 4.6-5.5 9877/10212=35...(12) HD22 ASN 71 - QG2 VAL 102 far 0 82 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 2890 from cnoeabs.peaks (4.24, 0.84, 22.84 ppm; 3.28 A): 1 out of 8 assignments used, quality = 1.00: * HA VAL 102 + QG2 VAL 102 OK 100 100 100 100 2.4-2.7 3.2=100 HA LEU 109 - QD2 LEU 17 far 4 74 5 - 4.7-17.0 HB THR 74 - QG2 VAL 102 far 0 96 0 - 6.9-7.8 HA3 GLY 106 - QD2 LEU 17 far 0 82 0 - 8.0-12.2 HA ALA 24 - QG2 VAL 102 far 0 99 0 - 8.4-9.3 HA ALA 24 - QD2 LEU 17 far 0 80 0 - 9.7-11.9 HA SER 38 - QD2 LEU 17 far 0 84 0 - 9.8-12.1 HA ALA 47 - QD2 LEU 17 far 0 78 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 2891 from cnoeabs.peaks (2.19, 0.84, 22.84 ppm; 3.28 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 102 + QG2 VAL 102 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 ASN 20 - QD2 LEU 17 far 11 71 15 - 4.2-7.8 HG2 GLU 110 - QD2 LEU 17 far 3 67 5 - 3.7-21.3 HG3 GLN 96 - QG2 VAL 102 far 0 99 0 - 8.2-12.2 HB3 GLU 94 - QG2 VAL 102 far 0 59 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 2892 from cnoeabs.peaks (0.23, 0.84, 22.84 ppm; 2.94 A): 1 out of 5 assignments used, quality = 1.00: * QG1 VAL 102 + QG2 VAL 102 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 LYS 98 - QG2 VAL 102 far 0 87 0 - 5.9-8.9 QB ALA 24 - QG2 VAL 102 far 0 79 0 - 7.2-7.9 QB ALA 24 - QD2 LEU 17 far 0 60 0 - 7.5-9.0 QG1 VAL 102 - QD2 LEU 17 far 0 84 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 2893 from cnoeabs.peaks (0.84, 0.84, 22.84 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 VAL 102 + QG2 VAL 102 OK 100 100 - 100 QD2 LEU 17 + QD2 LEU 17 OK 84 84 - 100 Peak 2894 from cnoeabs.peaks (8.37, 0.84, 22.84 ppm; 3.72 A): 3 out of 6 assignments used, quality = 1.00: H ALA 73 + QG2 VAL 102 OK 98 100 100 99 3.9-5.0 8488/10212=59...(17) * H VAL 103 + QG2 VAL 102 OK 97 100 100 97 4.0-4.4 4.3=65, 7285/2.1=60...(9) H ASP 18 + QD2 LEU 17 OK 58 63 100 93 2.4-3.3 4.9=45, 3.6/483=38...(9) H ILE 77 - QG2 VAL 102 far 8 82 10 - 5.0-5.9 H GLU 110 - QD2 LEU 17 far 7 74 10 - 3.9-18.7 H TRP 48 - QG2 VAL 102 far 0 57 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 2895 from cnoeabs.peaks (8.37, 4.39, 61.97 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 103 + HA VAL 103 OK 100 100 100 100 2.8-2.9 3.0=100 H GLU 110 - HA VAL 103 far 0 94 0 - 9.5-21.5 Violated in 0 structures by 0.00 A. Peak 2896 from cnoeabs.peaks (4.39, 4.39, 61.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 103 + HA VAL 103 OK 100 100 - 100 Peak 2897 from cnoeabs.peaks (1.87, 4.39, 61.97 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 103 + HA VAL 103 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 GLN 96 - HA VAL 103 far 5 100 5 - 5.3-12.6 HB3 LEU 12 - HA VAL 103 far 0 100 0 - 6.4-7.0 HB VAL 76 - HA VAL 103 far 0 87 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 2898 from cnoeabs.peaks (0.87, 4.39, 61.97 ppm; 2.85 A): 3 out of 9 assignments used, quality = 0.99: * QG1 VAL 103 + HA VAL 103 OK 95 100 100 95 2.2-3.2 3.2=70, 2.1/2911=37...(15) QG2 VAL 103 + HA VAL 103 OK 82 87 100 95 2.2-3.2 3.2=70, 2.1/2906=36...(15) QG2 ILE 11 + HA VAL 103 OK 25 92 45 60 3.9-4.6 8736/3.0=23, 8055/3.0=17...(12) QG2 VAL 102 - HA VAL 103 far 0 73 0 - 5.4-5.7 QD1 LEU 12 - HA VAL 103 far 0 85 0 - 7.5-8.1 QD1 LEU 109 - HA VAL 103 far 0 77 0 - 7.9-16.8 QG2 VAL 25 - HA VAL 103 far 0 87 0 - 8.1-10.0 QG1 VAL 69 - HA VAL 103 far 0 91 0 - 8.6-9.3 HG LEU 15 - HA VAL 103 far 0 77 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 2899 from cnoeabs.peaks (0.90, 4.39, 61.97 ppm; 2.77 A): 2 out of 3 assignments used, quality = 0.99: * QG2 VAL 103 + HA VAL 103 OK 93 100 100 93 2.2-3.2 3.2=65, 2.1/2906=35...(15) QG1 VAL 103 + HA VAL 103 OK 80 87 100 92 2.2-3.2 3.2=65, 2.1/2911=35...(12) QG1 VAL 69 - HA VAL 103 far 0 100 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 2900 from cnoeabs.peaks (8.37, 1.87, 32.73 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 103 + HB VAL 103 OK 100 100 100 100 2.4-3.6 4.0=92, 2910/2.1=49...(12) H ALA 73 - HB VAL 103 far 0 100 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 2901 from cnoeabs.peaks (4.39, 1.87, 32.73 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 103 + HB VAL 103 OK 100 100 100 100 2.6-3.0 3.0=100 HA GLU 101 - HB VAL 103 far 0 70 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 2902 from cnoeabs.peaks (1.87, 1.87, 32.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 103 + HB VAL 103 OK 100 100 - 100 Peak 2903 from cnoeabs.peaks (0.87, 1.87, 32.73 ppm; 2.64 A): 3 out of 10 assignments used, quality = 1.00: * QG1 VAL 103 + HB VAL 103 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 103 + HB VAL 103 OK 87 87 100 100 2.1-2.1 2.1=100 QG2 ILE 11 + HB VAL 103 OK 69 92 100 75 3.7-4.1 167/10311=23, 8055=21...(15) QD1 LEU 12 - HB VAL 103 far 0 85 0 - 5.9-8.0 QG2 VAL 25 - HB VAL 103 far 0 87 0 - 6.0-8.7 QG2 VAL 102 - HB VAL 103 far 0 73 0 - 6.1-7.1 QG1 VAL 69 - HB VAL 103 far 0 91 0 - 7.1-9.0 QD1 LEU 109 - HB VAL 103 far 0 77 0 - 7.7-16.4 QD1 LEU 51 - HB VAL 103 far 0 97 0 - 8.0-11.3 HG LEU 15 - HB VAL 103 far 0 77 0 - 8.5-11.5 Violated in 0 structures by 0.00 A. Peak 2904 from cnoeabs.peaks (0.90, 1.87, 32.73 ppm; 2.62 A): 2 out of 4 assignments used, quality = 1.00: * QG2 VAL 103 + HB VAL 103 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 103 + HB VAL 103 OK 87 87 100 100 2.1-2.1 2.1=100 QG1 VAL 69 - HB VAL 103 far 0 100 0 - 7.1-9.0 QD1 LEU 51 - HB VAL 103 far 0 61 0 - 8.0-11.3 Violated in 0 structures by 0.00 A. Peak 2905 from cnoeabs.peaks (8.37, 0.87, 20.65 ppm; 3.68 A): 2 out of 8 assignments used, quality = 1.00: * H VAL 103 + QG1 VAL 103 OK 99 100 100 99 1.8-3.9 3.9=84, 2900/2.1=64...(13) H VAL 103 + QG2 VAL 103 OK 63 64 100 99 1.8-2.9 3.9=84, 2900/2.1=64...(13) H GLU 110 - QG1 VAL 103 far 0 94 0 - 6.9-18.9 H GLU 110 - QG2 VAL 103 far 0 55 0 - 7.5-19.3 H ALA 73 - QG2 VAL 103 far 0 62 0 - 8.0-9.7 H ALA 73 - QG1 VAL 103 far 0 100 0 - 8.0-10.5 H ILE 77 - QG1 VAL 103 far 0 82 0 - 9.7-12.1 H ILE 77 - QG2 VAL 103 far 0 46 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 2906 from cnoeabs.peaks (4.39, 0.87, 20.65 ppm; 2.87 A): 2 out of 4 assignments used, quality = 0.98: * HA VAL 103 + QG1 VAL 103 OK 95 100 100 95 2.2-3.2 3.2=72, 2899/2.1=34...(15) HA VAL 103 + QG2 VAL 103 OK 60 64 100 94 2.2-3.2 3.2=72, 2899/2.1=29...(15) HA GLU 101 - QG2 VAL 103 far 0 37 0 - 5.0-6.2 HA GLU 101 - QG1 VAL 103 far 0 70 0 - 5.2-7.8 Violated in 0 structures by 0.00 A. Peak 2907 from cnoeabs.peaks (1.87, 0.87, 20.65 ppm; 2.69 A): 2 out of 12 assignments used, quality = 1.00: * HB VAL 103 + QG1 VAL 103 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 103 + QG2 VAL 103 OK 64 64 100 100 2.1-2.1 2.1=100 HB3 LEU 12 - QG2 VAL 103 poor 12 62 20 - 3.9-5.9 HB3 LEU 12 - QG1 VAL 103 far 10 100 10 - 4.0-6.8 HB3 GLN 96 - QG1 VAL 103 far 0 100 0 - 5.0-12.3 HB3 GLN 96 - QG2 VAL 103 far 0 63 0 - 6.4-12.8 HB VAL 76 - QG1 VAL 103 far 0 87 0 - 8.0-9.9 HB VAL 76 - QG2 VAL 103 far 0 49 0 - 8.0-9.7 HG3 PRO 35 - QG2 VAL 103 far 0 41 0 - 9.2-11.0 HB2 GLU 110 - QG1 VAL 103 far 0 91 0 - 9.3-21.3 HG3 PRO 35 - QG1 VAL 103 far 0 75 0 - 9.3-10.9 HB2 GLU 110 - QG2 VAL 103 far 0 52 0 - 9.3-21.8 Violated in 0 structures by 0.00 A. Peak 2908 from cnoeabs.peaks (0.87, 0.87, 20.65 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * QG1 VAL 103 + QG1 VAL 103 OK 100 100 - 100 QG1 VAL 6 + QG1 VAL 6 OK 58 58 - 100 QG2 VAL 103 + QG2 VAL 103 OK 49 49 - 100 QG2 VAL 6 + QG2 VAL 6 OK 43 43 - 100 Peak 2909 from cnoeabs.peaks (0.90, 0.87, 20.65 ppm; diagonal): 2 out of 2 assignments used, quality = 0.95: QG1 VAL 103 + QG1 VAL 103 OK 87 87 - 100 QG2 VAL 103 + QG2 VAL 103 OK 64 64 - 100 Reference assignment not found: QG2 VAL 103 - QG1 VAL 103 Peak 2910 from cnoeabs.peaks (8.37, 0.90, 21.00 ppm; 3.36 A): 2 out of 8 assignments used, quality = 0.99: * H VAL 103 + QG2 VAL 103 OK 98 100 100 98 1.8-2.9 3.9=64, 2900/2.1=54...(13) H VAL 103 + QG1 VAL 103 OK 62 64 100 97 1.8-3.9 3.9=64, 2900/2.1=54...(12) H GLU 110 - QG1 VAL 103 far 0 55 0 - 6.9-18.9 H GLU 110 - QG2 VAL 103 far 0 94 0 - 7.5-19.3 H ALA 73 - QG2 VAL 103 far 0 100 0 - 8.0-9.7 H ALA 73 - QG1 VAL 103 far 0 62 0 - 8.0-10.5 H ILE 77 - QG1 VAL 103 far 0 46 0 - 9.7-12.1 H ILE 77 - QG2 VAL 103 far 0 82 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 2911 from cnoeabs.peaks (4.39, 0.90, 21.00 ppm; 2.82 A): 2 out of 4 assignments used, quality = 0.97: * HA VAL 103 + QG2 VAL 103 OK 94 100 100 94 2.2-3.2 3.2=69, 2899/2.1=28...(16) HA VAL 103 + QG1 VAL 103 OK 59 64 100 93 2.2-3.2 3.2=69, 2899/2.1=33...(15) HA GLU 101 - QG2 VAL 103 far 0 70 0 - 5.0-6.2 HA GLU 101 - QG1 VAL 103 far 0 37 0 - 5.2-7.8 Violated in 0 structures by 0.00 A. Peak 2912 from cnoeabs.peaks (1.87, 0.90, 21.00 ppm; 2.64 A): 2 out of 12 assignments used, quality = 1.00: * HB VAL 103 + QG2 VAL 103 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 103 + QG1 VAL 103 OK 64 64 100 100 2.1-2.1 2.1=100 HB3 LEU 12 - QG2 VAL 103 far 15 100 15 - 3.9-5.9 HB3 LEU 12 - QG1 VAL 103 far 6 62 10 - 4.0-6.8 HB3 GLN 96 - QG1 VAL 103 far 0 63 0 - 5.0-12.3 HB3 GLN 96 - QG2 VAL 103 far 0 100 0 - 6.4-12.8 HB VAL 76 - QG1 VAL 103 far 0 49 0 - 8.0-9.9 HB VAL 76 - QG2 VAL 103 far 0 87 0 - 8.0-9.7 HG3 PRO 35 - QG2 VAL 103 far 0 75 0 - 9.2-11.0 HB2 GLU 110 - QG1 VAL 103 far 0 52 0 - 9.3-21.3 HG3 PRO 35 - QG1 VAL 103 far 0 41 0 - 9.3-10.9 HB2 GLU 110 - QG2 VAL 103 far 0 91 0 - 9.3-21.8 Violated in 0 structures by 0.00 A. Peak 2913 from cnoeabs.peaks (0.87, 0.90, 21.00 ppm; diagonal): 2 out of 2 assignments used, quality = 0.95: QG2 VAL 103 + QG2 VAL 103 OK 87 87 - 100 QG1 VAL 103 + QG1 VAL 103 OK 64 64 - 100 Reference assignment not found: QG1 VAL 103 - QG2 VAL 103 Peak 2914 from cnoeabs.peaks (0.90, 0.90, 21.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 VAL 103 + QG2 VAL 103 OK 100 100 - 100 QG1 VAL 103 + QG1 VAL 103 OK 49 49 - 100 Peak 2915 from cnoeabs.peaks (5.25, 5.25, 57.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 104 + HA PHE 104 OK 100 100 - 100 Peak 2916 from cnoeabs.peaks (2.93, 5.25, 57.13 ppm; 3.93 A): 2 out of 2 assignments used, quality = 1.00: * HB2 PHE 104 + HA PHE 104 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 PHE 104 + HA PHE 104 OK 100 100 100 100 2.4-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 2917 from cnoeabs.peaks (2.94, 5.25, 57.13 ppm; 3.93 A): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 104 + HA PHE 104 OK 100 100 100 100 2.4-2.7 3.0=100 HB2 PHE 104 + HA PHE 104 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2918 from cnoeabs.peaks (7.17, 5.25, 57.13 ppm; 4.80 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 104 + HA PHE 104 OK 100 100 100 100 2.2-3.1 3.7=100 HD1 TRP 16 - HA PHE 104 poor 19 94 20 - 5.4-10.8 Violated in 0 structures by 0.00 A. Peak 2921 from cnoeabs.peaks (8.86, 5.25, 57.13 ppm; 3.49 A): 1 out of 4 assignments used, quality = 0.99: * H SER 105 + HA PHE 104 OK 99 100 100 99 2.1-2.2 7292=95, 3.0/10731=39...(10) H LEU 15 - HA PHE 104 far 0 79 0 - 5.5-6.5 H LYS 13 - HA PHE 104 far 0 99 0 - 6.4-7.0 H GLU 101 - HA PHE 104 far 0 99 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 2922 from cnoeabs.peaks (5.25, 2.93, 40.59 ppm; 5.13 A): 2 out of 2 assignments used, quality = 1.00: * HA PHE 104 + HB2 PHE 104 OK 100 100 100 100 3.0-3.0 3.0=100 HA PHE 104 + HB3 PHE 104 OK 100 100 100 100 2.4-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 2923 from cnoeabs.peaks (2.93, 2.93, 40.59 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 PHE 104 + HB2 PHE 104 OK 100 100 - 100 HB3 PHE 104 + HB3 PHE 104 OK 100 100 - 100 HB3 ASP 82 + HB3 ASP 82 OK 92 92 - 100 Peak 2924 from cnoeabs.peaks (2.94, 2.93, 40.59 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 PHE 104 + HB3 PHE 104 OK 100 100 - 100 HB2 PHE 104 + HB2 PHE 104 OK 100 100 - 100 HB3 ASP 82 + HB3 ASP 82 OK 93 93 - 100 Reference assignment not found: HB3 PHE 104 - HB2 PHE 104 Peak 2925 from cnoeabs.peaks (7.17, 2.93, 40.59 ppm; 4.18 A): 3 out of 5 assignments used, quality = 1.00: * QD PHE 104 + HB2 PHE 104 OK 100 100 100 100 2.3-2.8 2.5=100 QD PHE 104 + HB3 PHE 104 OK 100 100 100 100 2.3-2.7 2.5=100 HD21 ASN 85 + HB3 ASP 82 OK 22 53 50 82 4.1-6.7 10386/10382=45...(3) HD1 TRP 16 - HB2 PHE 104 far 9 94 10 - 5.2-11.7 HD1 TRP 16 - HB3 PHE 104 poor 7 94 25 31 3.8-10.2 3.9/11230=17, 5723/4.4=8...(4) Violated in 0 structures by 0.00 A. Peak 2928 from cnoeabs.peaks (8.86, 2.93, 40.59 ppm; 4.79 A): 3 out of 8 assignments used, quality = 1.00: * H SER 105 + HB2 PHE 104 OK 100 100 100 100 3.9-4.4 4.4=100 H SER 105 + HB3 PHE 104 OK 100 100 100 100 3.0-3.5 4.4=100 H TRP 80 + HB3 ASP 82 OK 70 84 95 88 5.2-6.3 3.6/10370=64...(7) H LEU 15 - HB3 PHE 104 far 0 79 0 - 6.6-8.3 H LEU 15 - HB2 PHE 104 far 0 79 0 - 8.0-9.4 H GLU 101 - HB2 PHE 104 far 0 99 0 - 8.7-10.7 H LYS 13 - HB3 PHE 104 far 0 98 0 - 8.9-9.6 H LYS 13 - HB2 PHE 104 far 0 99 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 2929 from cnoeabs.peaks (5.25, 2.94, 40.59 ppm; 5.13 A): 2 out of 2 assignments used, quality = 1.00: * HA PHE 104 + HB3 PHE 104 OK 100 100 100 100 2.4-2.7 3.0=100 HA PHE 104 + HB2 PHE 104 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2930 from cnoeabs.peaks (2.93, 2.94, 40.59 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 PHE 104 + HB3 PHE 104 OK 100 100 - 100 HB2 PHE 104 + HB2 PHE 104 OK 100 100 - 100 HB3 ASP 82 + HB3 ASP 82 OK 93 93 - 100 Reference assignment not found: HB2 PHE 104 - HB3 PHE 104 Peak 2931 from cnoeabs.peaks (2.94, 2.94, 40.59 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 PHE 104 + HB3 PHE 104 OK 100 100 - 100 HB2 PHE 104 + HB2 PHE 104 OK 100 100 - 100 HB3 ASP 82 + HB3 ASP 82 OK 94 94 - 100 Peak 2932 from cnoeabs.peaks (7.17, 2.94, 40.59 ppm; 4.18 A): 3 out of 5 assignments used, quality = 1.00: * QD PHE 104 + HB3 PHE 104 OK 100 100 100 100 2.3-2.7 2.5=100 QD PHE 104 + HB2 PHE 104 OK 100 100 100 100 2.3-2.8 2.5=100 HD21 ASN 85 + HB3 ASP 82 OK 22 53 50 82 4.1-6.7 10386/10382=45...(3) HD1 TRP 16 - HB2 PHE 104 far 9 94 10 - 5.2-11.7 HD1 TRP 16 - HB3 PHE 104 poor 7 94 25 32 3.8-10.2 3.9/11230=18, 5723/4.4=8...(4) Violated in 0 structures by 0.00 A. Peak 2935 from cnoeabs.peaks (8.86, 2.94, 40.59 ppm; 4.79 A): 3 out of 8 assignments used, quality = 1.00: * H SER 105 + HB3 PHE 104 OK 100 100 100 100 3.0-3.5 4.4=100 H SER 105 + HB2 PHE 104 OK 100 100 100 100 3.9-4.4 4.4=100 H TRP 80 + HB3 ASP 82 OK 71 85 95 88 5.2-6.3 3.6/10370=65...(7) H LEU 15 - HB3 PHE 104 far 0 79 0 - 6.6-8.3 H LEU 15 - HB2 PHE 104 far 0 79 0 - 8.0-9.4 H GLU 101 - HB2 PHE 104 far 0 99 0 - 8.7-10.7 H LYS 13 - HB3 PHE 104 far 0 99 0 - 8.9-9.6 H LYS 13 - HB2 PHE 104 far 0 98 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 2936 from cnoeabs.peaks (8.86, 4.67, 57.38 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: * H SER 105 + HA SER 105 OK 100 100 100 100 2.8-2.9 3.0=100 H LEU 15 - HA SER 105 far 0 79 0 - 7.0-8.2 H LYS 13 - HA SER 105 far 0 99 0 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 2937 from cnoeabs.peaks (4.67, 4.67, 57.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 105 + HA SER 105 OK 100 100 - 100 Peak 2938 from cnoeabs.peaks (3.81, 4.67, 57.38 ppm; 3.32 A): 2 out of 4 assignments used, quality = 1.00: * HB2 SER 105 + HA SER 105 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 SER 105 + HA SER 105 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 SER 107 - HA SER 105 far 0 63 0 - 5.6-9.1 HB3 TRP 16 - HA SER 105 far 0 71 0 - 7.4-10.4 Violated in 0 structures by 0.00 A. Peak 2939 from cnoeabs.peaks (3.81, 4.67, 57.38 ppm; 3.32 A): 2 out of 4 assignments used, quality = 1.00: HB2 SER 105 + HA SER 105 OK 100 100 100 100 2.2-3.0 3.0=100 * HB3 SER 105 + HA SER 105 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 SER 107 - HA SER 105 far 0 65 0 - 5.6-9.1 HB3 TRP 16 - HA SER 105 far 0 70 0 - 7.4-10.4 Violated in 0 structures by 0.00 A. Peak 2940 from cnoeabs.peaks (8.66, 4.67, 57.38 ppm; 4.69 A): 2 out of 2 assignments used, quality = 1.00: * H GLY 106 + HA SER 105 OK 100 100 100 100 2.1-2.6 3.6=100 H PHE 104 + HA SER 105 OK 59 61 100 97 4.8-5.4 3.0/10731=71, ~2921=42...(7) Violated in 0 structures by 0.00 A. Peak 2941 from cnoeabs.peaks (8.86, 3.81, 64.55 ppm; 3.71 A): 3 out of 6 assignments used, quality = 1.00: H SER 105 + HB3 SER 105 OK 96 100 100 96 2.1-3.1 3.9=86, 2921/10730=21...(14) * H SER 105 + HB2 SER 105 OK 94 100 100 94 2.1-3.2 3.9=86, 2921/10730=21...(13) H LEU 15 + HB3 SER 105 OK 23 79 35 84 4.4-6.5 4.2/8953=32...(9) H LEU 15 - HB2 SER 105 far 8 79 10 - 5.1-7.3 H LYS 13 - HB2 SER 105 far 0 99 0 - 6.1-9.9 H LYS 13 - HB3 SER 105 far 0 98 0 - 6.8-9.1 Violated in 0 structures by 0.00 A. Peak 2942 from cnoeabs.peaks (4.67, 3.81, 64.55 ppm; 3.37 A): 2 out of 6 assignments used, quality = 1.00: * HA SER 105 + HB2 SER 105 OK 100 100 100 100 2.2-3.0 3.0=100 HA SER 105 + HB3 SER 105 OK 100 100 100 100 2.5-3.0 3.0=100 HA ASN 108 - HB3 SER 105 far 0 93 0 - 5.5-12.2 HA ASN 108 - HB2 SER 105 far 0 93 0 - 6.0-10.7 HA LEU 12 - HB2 SER 105 far 0 96 0 - 8.2-11.9 HA LEU 12 - HB3 SER 105 far 0 96 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 2943 from cnoeabs.peaks (3.81, 3.81, 64.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 SER 105 + HB2 SER 105 OK 100 100 - 100 HB3 SER 105 + HB3 SER 105 OK 100 100 - 100 Peak 2944 from cnoeabs.peaks (3.81, 3.81, 64.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 105 + HB3 SER 105 OK 100 100 - 100 HB2 SER 105 + HB2 SER 105 OK 100 100 - 100 Reference assignment not found: HB3 SER 105 - HB2 SER 105 Peak 2945 from cnoeabs.peaks (8.66, 3.81, 64.55 ppm; 4.00 A): 2 out of 4 assignments used, quality = 0.95: H GLY 106 + HB3 SER 105 OK 78 100 100 78 3.1-4.6 4.5=68, 4.6/2941=19...(4) * H GLY 106 + HB2 SER 105 OK 77 100 100 77 2.7-4.6 4.5=68, 4.6/2941=19...(4) H PHE 104 - HB2 SER 105 far 0 61 0 - 5.7-7.1 H PHE 104 - HB3 SER 105 far 0 61 0 - 6.1-7.0 Violated in 0 structures by 0.00 A. Peak 2946 from cnoeabs.peaks (8.86, 3.81, 64.55 ppm; 3.71 A): 3 out of 6 assignments used, quality = 1.00: * H SER 105 + HB3 SER 105 OK 96 100 100 96 2.1-3.1 3.9=86, 2921/10730=21...(14) H SER 105 + HB2 SER 105 OK 94 100 100 94 2.1-3.2 3.9=86, 2921/10730=21...(13) H LEU 15 + HB3 SER 105 OK 23 79 35 84 4.4-6.5 4.2/8953=32...(9) H LEU 15 - HB2 SER 105 far 8 79 10 - 5.1-7.3 H LYS 13 - HB2 SER 105 far 0 98 0 - 6.1-9.9 H LYS 13 - HB3 SER 105 far 0 99 0 - 6.8-9.1 Violated in 0 structures by 0.00 A. Peak 2947 from cnoeabs.peaks (4.67, 3.81, 64.55 ppm; 3.37 A): 2 out of 6 assignments used, quality = 1.00: HA SER 105 + HB2 SER 105 OK 100 100 100 100 2.2-3.0 3.0=100 * HA SER 105 + HB3 SER 105 OK 100 100 100 100 2.5-3.0 3.0=100 HA ASN 108 - HB3 SER 105 far 0 93 0 - 5.5-12.2 HA ASN 108 - HB2 SER 105 far 0 93 0 - 6.0-10.7 HA LEU 12 - HB2 SER 105 far 0 96 0 - 8.2-11.9 HA LEU 12 - HB3 SER 105 far 0 96 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 2948 from cnoeabs.peaks (3.81, 3.81, 64.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 105 + HB3 SER 105 OK 100 100 - 100 HB2 SER 105 + HB2 SER 105 OK 100 100 - 100 Reference assignment not found: HB2 SER 105 - HB3 SER 105 Peak 2949 from cnoeabs.peaks (3.81, 3.81, 64.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 105 + HB3 SER 105 OK 100 100 - 100 HB2 SER 105 + HB2 SER 105 OK 100 100 - 100 Peak 2950 from cnoeabs.peaks (8.66, 3.81, 64.55 ppm; 4.00 A): 2 out of 4 assignments used, quality = 0.95: * H GLY 106 + HB3 SER 105 OK 78 100 100 78 3.1-4.6 4.5=68, 4.6/2941=19...(4) H GLY 106 + HB2 SER 105 OK 77 100 100 77 2.7-4.6 4.5=68, 4.6/2941=19...(4) H PHE 104 - HB2 SER 105 far 0 61 0 - 5.7-7.1 H PHE 104 - HB3 SER 105 far 0 61 0 - 6.1-7.0 Violated in 0 structures by 0.00 A. Peak 2952 from cnoeabs.peaks (4.00, 4.00, 44.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 106 + HA2 GLY 106 OK 100 100 - 100 Peak 2956 from cnoeabs.peaks (4.00, 4.23, 44.81 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 106 + HA3 GLY 106 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 93 - HA3 GLY 106 far 0 100 0 - 7.1-12.8 Violated in 0 structures by 0.00 A. Peak 2957 from cnoeabs.peaks (4.23, 4.23, 44.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 106 + HA3 GLY 106 OK 100 100 - 100 Peak 2960 from cnoeabs.peaks (4.48, 4.48, 57.97 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HA SER 107 + HA SER 107 OK 100 100 - 100 HA SER 4 + HA SER 4 OK 97 97 - 100 HA SER 9 + HA SER 9 OK 95 95 - 100 HA VAL 21 + HA VAL 21 OK 26 26 - 100 Peak 2961 from cnoeabs.peaks (3.89, 4.48, 57.97 ppm; 2.72 A): 2 out of 8 assignments used, quality = 0.94: * HB2 SER 107 + HA SER 107 OK 84 100 100 84 2.3-3.0 3.0=72, 1.8/2970=37...(4) HB3 SER 4 + HA SER 4 OK 61 82 100 74 2.3-3.0 3.0=73, ~2970=3 HD3 PRO 43 - HA VAL 21 far 0 31 0 - 6.7-8.5 HA ILE 61 - HA SER 9 far 0 97 0 - 6.9-8.3 HA GLN 81 - HA VAL 21 far 0 31 0 - 8.3-9.6 HA ILE 61 - HA SER 4 far 0 98 0 - 8.8-18.3 HA3 GLY 30 - HA SER 9 far 0 78 0 - 8.9-11.3 HA VAL 69 - HA SER 9 far 0 76 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 2962 from cnoeabs.peaks (3.85, 4.48, 57.97 ppm; 2.68 A): 2 out of 9 assignments used, quality = 0.94: * HB3 SER 107 + HA SER 107 OK 83 100 100 83 2.3-3.0 3.0=69, 1.8/2965=37...(4) HB3 SER 4 + HA SER 4 OK 65 92 100 70 2.3-3.0 3.0=70 HB2 SER 105 - HA SER 107 far 0 63 0 - 5.1-8.5 HB3 SER 105 - HA SER 107 far 0 65 0 - 6.3-9.0 HD3 PRO 43 - HA VAL 21 far 0 44 0 - 6.7-8.5 HA GLN 81 - HA VAL 21 far 0 44 0 - 8.3-9.6 HB3 SER 105 - HA VAL 21 far 0 25 0 - 8.9-11.2 HA VAL 69 - HA SER 9 far 0 93 0 - 9.4-10.0 HB2 SER 105 - HA VAL 21 far 0 24 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 2965 from cnoeabs.peaks (4.48, 3.89, 63.96 ppm; 2.98 A): 2 out of 3 assignments used, quality = 0.99: * HA SER 107 + HB2 SER 107 OK 98 100 100 98 2.3-3.0 3.0=95, 2962/1.8=43...(4) HA SER 4 + HB3 SER 4 OK 47 48 100 96 2.3-3.0 3.0=96, ~2962=5, ~2961=5 HA TRP 60 - HB3 SER 4 far 0 34 0 - 8.2-18.2 Violated in 0 structures by 0.00 A. Peak 2966 from cnoeabs.peaks (3.89, 3.89, 63.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 SER 107 + HB2 SER 107 OK 100 100 - 100 HB3 SER 4 + HB3 SER 4 OK 37 37 - 100 Peak 2967 from cnoeabs.peaks (3.85, 3.89, 63.96 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HB3 SER 107 + HB2 SER 107 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 SER 105 - HB2 SER 107 far 0 65 0 - 4.6-10.6 HB2 SER 105 - HB2 SER 107 far 0 63 0 - 5.2-9.7 Violated in 0 structures by 0.00 A. Peak 2970 from cnoeabs.peaks (4.48, 3.85, 63.96 ppm; 2.97 A): 2 out of 3 assignments used, quality = 0.99: * HA SER 107 + HB3 SER 107 OK 97 100 100 97 2.3-3.0 3.0=94, 2961/1.8=43...(4) HA SER 4 + HB3 SER 4 OK 54 56 100 96 2.3-3.0 3.0=95, ~2962=5, ~2961=5 HA TRP 60 - HB3 SER 4 far 0 40 0 - 8.2-18.2 Violated in 0 structures by 0.00 A. Peak 2971 from cnoeabs.peaks (3.89, 3.85, 63.96 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 107 + HB3 SER 107 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2972 from cnoeabs.peaks (3.85, 3.85, 63.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 107 + HB3 SER 107 OK 100 100 - 100 HB3 SER 4 + HB3 SER 4 OK 52 52 - 100 Peak 2975 from cnoeabs.peaks (4.69, 4.69, 53.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 108 + HA ASN 108 OK 100 100 - 100 Peak 2976 from cnoeabs.peaks (2.78, 4.69, 53.02 ppm; 2.99 A): 1 out of 3 assignments used, quality = 0.97: * HB2 ASN 108 + HA ASN 108 OK 97 100 100 97 2.4-2.7 3.0=96, 10734/10736=22 HB2 ASP 18 - HA ASN 108 far 0 73 0 - 7.6-23.4 HB3 ASP 18 - HA ASN 108 far 0 68 0 - 9.2-25.1 Violated in 0 structures by 0.00 A. Peak 2977 from cnoeabs.peaks (2.83, 4.69, 53.02 ppm; 3.13 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 108 + HA ASN 108 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2980 from cnoeabs.peaks (8.13, 4.69, 53.02 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 109 + HA ASN 108 OK 100 100 100 100 2.3-3.6 3.6=100 H HIS 111 - HA ASN 108 far 0 99 0 - 6.0-9.6 Violated in 0 structures by 0.00 A. Peak 2982 from cnoeabs.peaks (4.69, 2.78, 38.41 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 108 + HB2 ASN 108 OK 100 100 100 100 2.4-2.7 3.0=100 HA SER 105 - HB2 ASN 108 far 9 93 10 - 3.5-12.0 HA TRP 16 - HB2 ASN 108 far 0 91 0 - 6.8-20.4 Violated in 0 structures by 0.00 A. Peak 2983 from cnoeabs.peaks (2.78, 2.78, 38.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 108 + HB2 ASN 108 OK 100 100 - 100 Peak 2984 from cnoeabs.peaks (2.83, 2.78, 38.41 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 108 + HB2 ASN 108 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2985 from cnoeabs.peaks (7.64, 2.78, 38.41 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 108 + HB2 ASN 108 OK 100 100 100 100 2.1-3.5 3.5=100 HE3 TRP 16 - HB2 ASN 108 far 0 59 0 - 8.6-20.1 Violated in 0 structures by 0.00 A. Peak 2986 from cnoeabs.peaks (6.96, 2.78, 38.41 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: * HD22 ASN 108 + HB2 ASN 108 OK 100 100 100 100 2.1-4.1 3.5=100 H LEU 17 - HB2 ASN 108 far 0 71 0 - 6.9-21.7 QE PHE 41 - HB2 ASN 108 far 0 98 0 - 7.2-21.1 Violated in 0 structures by 0.00 A. Peak 2989 from cnoeabs.peaks (4.69, 2.83, 38.41 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 108 + HB3 ASN 108 OK 100 100 100 100 2.3-3.0 3.0=100 HA SER 105 - HB3 ASN 108 far 5 93 5 - 4.6-11.2 HA TRP 16 - HB3 ASN 108 far 0 91 0 - 6.5-19.3 Violated in 0 structures by 0.00 A. Peak 2990 from cnoeabs.peaks (2.78, 2.83, 38.41 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 108 + HB3 ASN 108 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASP 18 - HB3 ASN 108 far 0 73 0 - 6.7-24.1 HB3 ASP 18 - HB3 ASN 108 far 0 68 0 - 8.4-25.8 Violated in 0 structures by 0.00 A. Peak 2991 from cnoeabs.peaks (2.83, 2.83, 38.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 108 + HB3 ASN 108 OK 100 100 - 100 Peak 2992 from cnoeabs.peaks (7.64, 2.83, 38.41 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 108 + HB3 ASN 108 OK 100 100 100 100 2.3-4.0 3.5=100 HE3 TRP 16 - HB3 ASN 108 far 0 59 0 - 8.1-19.6 Violated in 0 structures by 0.00 A. Peak 2993 from cnoeabs.peaks (6.96, 2.83, 38.41 ppm; 5.09 A): 1 out of 3 assignments used, quality = 1.00: * HD22 ASN 108 + HB3 ASN 108 OK 100 100 100 100 3.4-4.1 3.5=100 QE PHE 41 - HB3 ASN 108 far 5 98 5 - 5.9-20.7 H LEU 17 - HB3 ASN 108 far 0 71 0 - 6.8-20.7 Violated in 0 structures by 0.00 A. Peak 2995 from cnoeabs.peaks (8.13, 4.26, 55.02 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 109 + HA LEU 109 OK 100 100 100 100 2.8-2.9 3.0=100 H HIS 111 - HA LEU 109 poor 15 99 30 51 4.2-6.6 4.6/7357=45, 3035/3036=7 HE3 TRP 42 - HA ALA 47 far 4 35 10 - 5.1-6.8 H LYS 52 - HA ALA 47 far 0 35 0 - 6.4-7.2 Violated in 0 structures by 0.00 A. Peak 2996 from cnoeabs.peaks (4.26, 4.26, 55.02 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 109 + HA LEU 109 OK 100 100 - 100 HA ALA 47 + HA ALA 47 OK 42 42 - 100 Peak 2997 from cnoeabs.peaks (1.48, 4.26, 55.02 ppm; 2.84 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 109 + HA LEU 109 OK 100 100 100 100 2.3-2.7 3.0=84, 3029/3028=45...(23) QB ALA 45 - HA ALA 47 poor 13 64 40 49 4.1-4.6 8301/2.9=19, 8295=18...(7) HB3 LEU 51 - HA ALA 47 far 0 65 0 - 4.4-7.3 HD2 LYS 13 - HA LEU 109 far 0 100 0 - 7.4-17.6 HD3 LYS 13 - HA LEU 109 far 0 100 0 - 8.3-18.6 HB ILE 77 - HA ALA 47 far 0 60 0 - 8.6-9.8 HG2 PRO 43 - HA ALA 47 far 0 66 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 2998 from cnoeabs.peaks (1.55, 4.26, 55.02 ppm; 2.84 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LEU 109 + HA LEU 109 OK 100 100 100 100 2.5-3.0 3.0=84, 1.8/2997=58...(23) HG LEU 109 + HA LEU 109 OK 91 92 100 99 2.3-4.3 2.1/3028=57, 3.7=46...(17) QB ALA 73 - HA ALA 47 far 0 44 0 - 6.5-7.2 HG13 ILE 77 - HA ALA 47 far 0 58 0 - 7.2-8.8 HG2 ARG 44 - HA ALA 47 far 0 58 0 - 7.3-10.2 HG3 ARG 44 - HA ALA 47 far 0 60 0 - 7.9-10.5 HG LEU 12 - HA ALA 47 far 0 48 0 - 9.3-10.3 Violated in 4 structures by 0.00 A. Peak 2999 from cnoeabs.peaks (1.53, 4.26, 55.02 ppm; 2.84 A): 2 out of 7 assignments used, quality = 1.00: * HG LEU 109 + HA LEU 109 OK 99 100 100 99 2.3-4.3 2.1/3028=57, 3.7=46...(17) HB3 LEU 109 + HA LEU 109 OK 92 92 100 100 2.5-3.0 3.0=84, 1.8/2997=58...(23) QB ALA 73 - HA ALA 47 far 0 64 0 - 6.5-7.2 HG13 ILE 77 - HA ALA 47 far 0 34 0 - 7.2-8.8 HG2 ARG 44 - HA ALA 47 far 0 34 0 - 7.3-10.2 HG3 ARG 44 - HA ALA 47 far 0 36 0 - 7.9-10.5 HG LEU 12 - HA ALA 47 far 0 65 0 - 9.3-10.3 Violated in 4 structures by 0.00 A. Peak 3000 from cnoeabs.peaks (0.75, 4.26, 55.02 ppm; 2.70 A): 2 out of 6 assignments used, quality = 0.99: * QD2 LEU 109 + HA LEU 109 OK 99 100 100 99 2.1-3.3 3028=80, 3029/3.0=39...(18) QD1 ILE 23 + HA ALA 47 OK 46 67 90 77 3.6-4.6 8303/2.1=44, ~8305=21...(13) HG2 LYS 52 - HA ALA 47 far 0 33 0 - 7.1-8.3 QD1 ILE 11 - HA LEU 109 far 0 98 0 - 8.0-18.9 QG2 VAL 69 - HA ALA 47 far 0 50 0 - 8.3-9.3 QG2 ILE 28 - HA LEU 109 far 0 81 0 - 9.9-24.0 Violated in 16 structures by 0.34 A. Peak 3001 from cnoeabs.peaks (0.84, 4.26, 55.02 ppm; 3.28 A): 1 out of 12 assignments used, quality = 1.00: * QD1 LEU 109 + HA LEU 109 OK 100 100 100 100 2.0-3.7 3036=79, 2.1/3028=74...(16) QD1 LEU 51 - HA ALA 47 poor 19 60 55 58 3.2-6.8 10321/2.1=13...(12) QD2 LEU 17 - HA LEU 109 far 5 100 5 - 4.7-17.0 QG2 ILE 23 - HA ALA 47 far 0 34 0 - 5.6-6.3 HG LEU 15 - HA LEU 109 far 0 100 0 - 5.8-16.4 QG1 VAL 103 - HA LEU 109 far 0 77 0 - 6.2-17.1 QD1 LEU 17 - HA LEU 109 far 0 100 0 - 6.5-18.1 QD1 LEU 12 - HA ALA 47 far 0 66 0 - 6.5-7.2 QG2 VAL 25 - HA ALA 47 far 0 66 0 - 7.3-8.6 QD1 LEU 17 - HA ALA 47 far 0 66 0 - 7.9-10.3 QG2 ILE 11 - HA LEU 109 far 0 99 0 - 8.6-19.8 QD2 LEU 17 - HA ALA 47 far 0 67 0 - 9.9-12.5 Violated in 11 structures by 0.09 A. Peak 3002 from cnoeabs.peaks (8.36, 4.26, 55.02 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 110 + HA LEU 109 OK 100 100 100 100 2.2-3.5 7357=100, 7358/3.0=50...(9) H ASP 53 - HA ALA 47 far 0 45 0 - 7.6-8.3 H ILE 77 - HA ALA 47 far 0 64 0 - 9.9-11.0 Violated in 1 structures by 0.01 A. Peak 3003 from cnoeabs.peaks (8.13, 1.48, 42.04 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 109 + HB2 LEU 109 OK 100 100 100 100 2.7-3.7 4.0=100 H HIS 111 - HB2 LEU 109 poor 20 99 20 - 3.2-7.6 Violated in 0 structures by 0.00 A. Peak 3004 from cnoeabs.peaks (4.26, 1.48, 42.04 ppm; 3.21 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 109 + HB2 LEU 109 OK 100 100 100 100 2.3-2.7 3.0=100 HA3 GLY 106 - HB2 LEU 109 far 0 84 0 - 6.4-12.5 HA SER 38 - HB2 LEU 109 far 0 92 0 - 8.7-22.5 HA ILE 28 - HB2 LEU 109 far 0 99 0 - 9.7-26.0 Violated in 0 structures by 0.00 A. Peak 3005 from cnoeabs.peaks (1.48, 1.48, 42.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 109 + HB2 LEU 109 OK 100 100 - 100 Peak 3006 from cnoeabs.peaks (1.55, 1.48, 42.04 ppm; 2.40 A): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 109 + HB2 LEU 109 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 109 + HB2 LEU 109 OK 90 92 100 98 2.3-2.9 3021=64, 2.1/3037=46...(22) Violated in 0 structures by 0.00 A. Peak 3007 from cnoeabs.peaks (1.53, 1.48, 42.04 ppm; 2.40 A): 2 out of 2 assignments used, quality = 1.00: * HG LEU 109 + HB2 LEU 109 OK 98 100 100 98 2.3-2.9 3021=69, 2.1/3037=46...(22) HB3 LEU 109 + HB2 LEU 109 OK 92 92 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3008 from cnoeabs.peaks (0.75, 1.48, 42.04 ppm; 3.19 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 109 + HB2 LEU 109 OK 100 100 100 100 2.1-3.2 3.1=100 QD1 ILE 11 - HB2 LEU 109 far 0 98 0 - 6.2-19.2 QG2 ILE 28 - HB2 LEU 109 far 0 81 0 - 8.5-23.4 Violated in 0 structures by 0.00 A. Peak 3009 from cnoeabs.peaks (0.84, 1.48, 42.04 ppm; 2.94 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 109 + HB2 LEU 109 OK 100 100 100 100 2.0-3.2 3037=100, 3017/1.8=67...(23) HG LEU 15 - HB2 LEU 109 far 0 100 0 - 4.5-18.2 QD2 LEU 17 - HB2 LEU 109 far 0 100 0 - 4.5-18.2 QG1 VAL 103 - HB2 LEU 109 far 0 77 0 - 5.0-16.9 QD1 LEU 17 - HB2 LEU 109 far 0 100 0 - 6.6-19.7 QG2 ILE 11 - HB2 LEU 109 far 0 99 0 - 7.1-19.9 Violated in 1 structures by 0.01 A. Peak 3010 from cnoeabs.peaks (8.36, 1.48, 42.04 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 110 + HB2 LEU 109 OK 100 100 100 100 2.1-3.5 4.2=100 H VAL 103 - HB2 LEU 109 far 0 94 0 - 9.9-21.3 Violated in 0 structures by 0.00 A. Peak 3011 from cnoeabs.peaks (8.13, 1.55, 42.04 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 109 + HB3 LEU 109 OK 100 100 100 100 2.2-3.8 4.0=100 H HIS 111 - HB3 LEU 109 poor 9 99 25 37 2.5-7.2 7356/4.2=22, 3035/3017=9...(4) Violated in 0 structures by 0.00 A. Peak 3012 from cnoeabs.peaks (4.26, 1.55, 42.04 ppm; 3.26 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 109 + HB3 LEU 109 OK 100 100 100 100 2.5-3.0 3.0=100 HA3 GLY 106 - HB3 LEU 109 far 0 84 0 - 6.7-13.3 HA SER 38 - HB3 LEU 109 far 0 92 0 - 8.3-23.7 HA ILE 28 - HB3 LEU 109 far 0 99 0 - 9.4-26.5 Violated in 0 structures by 0.00 A. Peak 3013 from cnoeabs.peaks (1.48, 1.55, 42.04 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 109 + HB3 LEU 109 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 LYS 13 - HB3 LEU 109 far 0 100 0 - 5.8-18.9 HD3 LYS 13 - HB3 LEU 109 far 0 100 0 - 6.2-19.7 Violated in 0 structures by 0.00 A. Peak 3014 from cnoeabs.peaks (1.55, 1.55, 42.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 109 + HB3 LEU 109 OK 100 100 - 100 Peak 3015 from cnoeabs.peaks (1.53, 1.55, 42.04 ppm; diagonal): 1 out of 1 assignment used, quality = 0.92: HB3 LEU 109 + HB3 LEU 109 OK 92 92 - 100 Reference assignment not found: HG LEU 109 - HB3 LEU 109 Peak 3016 from cnoeabs.peaks (0.75, 1.55, 42.04 ppm; 3.25 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 109 + HB3 LEU 109 OK 100 100 100 100 2.2-3.2 3.1=100 QD1 ILE 11 - HB3 LEU 109 far 0 98 0 - 6.6-19.4 QG2 ILE 28 - HB3 LEU 109 far 0 81 0 - 7.8-23.4 QG2 VAL 29 - HB3 LEU 109 far 0 79 0 - 10.0-23.6 Violated in 0 structures by 0.00 A. Peak 3017 from cnoeabs.peaks (0.84, 1.55, 42.04 ppm; 2.94 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 109 + HB3 LEU 109 OK 100 100 100 100 2.1-3.2 3.1=83, 3037/1.8=75...(22) QD2 LEU 17 - HB3 LEU 109 far 10 100 10 - 4.1-17.8 HG LEU 15 - HB3 LEU 109 far 0 100 0 - 5.5-17.3 QG1 VAL 103 - HB3 LEU 109 far 0 77 0 - 6.1-17.6 QD1 LEU 17 - HB3 LEU 109 far 0 100 0 - 6.3-19.1 QG2 ILE 11 - HB3 LEU 109 far 0 99 0 - 7.4-19.9 Violated in 18 structures by 0.18 A. Peak 3018 from cnoeabs.peaks (8.36, 1.55, 42.04 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 110 + HB3 LEU 109 OK 100 100 100 100 1.9-4.4 4.2=100 Violated in 0 structures by 0.00 A. Peak 3019 from cnoeabs.peaks (8.13, 1.53, 26.70 ppm; 4.02 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 109 + HG LEU 109 OK 100 100 100 100 3.7-4.2 7349/3.0=59, 7351=52...(13) H HIS 111 - HG LEU 109 far 10 99 10 - 3.2-8.4 H LYS 52 - HG LEU 36 far 0 30 0 - 8.9-10.1 H LYS 52 - HG LEU 12 far 0 62 0 - 9.7-10.7 Violated in 5 structures by 0.03 A. Peak 3020 from cnoeabs.peaks (4.26, 1.53, 26.70 ppm; 3.44 A): 2 out of 12 assignments used, quality = 1.00: * HA LEU 109 + HG LEU 109 OK 100 100 100 100 2.3-4.3 3.7=82, 3028/2.1=79...(18) HA VAL 102 + HG LEU 12 OK 87 93 100 94 3.9-4.7 11265/3.0=27, ~10212=25...(23) HA ALA 24 - HG LEU 12 far 0 99 0 - 5.3-6.2 HA SER 38 - HG LEU 109 far 0 92 0 - 6.4-23.8 HA3 GLY 106 - HG LEU 109 far 0 84 0 - 7.4-14.0 HA SER 38 - HG LEU 36 far 0 49 0 - 7.7-8.6 HA ALA 24 - HG LEU 36 far 0 58 0 - 7.8-8.6 HA ILE 28 - HG LEU 109 far 0 99 0 - 8.5-26.4 HA ALA 47 - HG LEU 12 far 0 72 0 - 9.3-10.3 HA ILE 28 - HG LEU 36 far 0 57 0 - 9.5-10.3 HB THR 74 - HG LEU 12 far 0 70 0 - 9.7-10.0 HA SER 38 - HG LEU 12 far 0 91 0 - 9.7-11.3 Violated in 19 structures by 0.22 A. Peak 3021 from cnoeabs.peaks (1.48, 1.53, 26.70 ppm; 2.40 A): 2 out of 14 assignments used, quality = 0.99: * HB2 LEU 109 + HG LEU 109 OK 98 100 100 98 2.3-2.9 3.0=52, 3037/2.1=46...(23) HB2 LEU 36 + HG LEU 36 OK 44 50 100 88 2.4-3.0 3.0=52, ~1060=20...(15) HG3 LYS 58 - HG LEU 36 far 0 56 0 - 4.5-6.4 HD3 LYS 13 - HG LEU 12 far 0 100 0 - 4.9-7.6 HD3 LYS 13 - HG LEU 109 far 0 100 0 - 5.9-20.2 HD2 LYS 13 - HG LEU 109 far 0 100 0 - 5.9-19.0 HD2 LYS 13 - HG LEU 12 far 0 100 0 - 6.3-7.9 QB ALA 57 - HG LEU 36 far 0 32 0 - 6.4-7.3 HB3 LEU 51 - HG LEU 12 far 0 99 0 - 6.9-8.2 HB3 LEU 51 - HG LEU 36 far 0 58 0 - 7.9-9.8 HB ILE 77 - HG LEU 12 far 0 94 0 - 8.4-9.1 HD3 LYS 13 - HG LEU 36 far 0 59 0 - 8.8-12.2 HD2 LYS 13 - HG LEU 36 far 0 59 0 - 9.0-12.3 HB2 LEU 36 - HG LEU 12 far 0 92 0 - 9.6-11.0 Violated in 8 structures by 0.01 A. Peak 3022 from cnoeabs.peaks (1.55, 1.53, 26.70 ppm; diagonal): 3 out of 3 assignments used, quality = 0.99: HG LEU 109 + HG LEU 109 OK 92 92 - 100 HG LEU 12 + HG LEU 12 OK 81 81 - 100 HG LEU 36 + HG LEU 36 OK 56 56 - 100 Reference assignment not found: HB3 LEU 109 - HG LEU 109 Peak 3023 from cnoeabs.peaks (1.53, 1.53, 26.70 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 109 + HG LEU 109 OK 100 100 - 100 HG LEU 12 + HG LEU 12 OK 99 99 - 100 HG LEU 36 + HG LEU 36 OK 37 37 - 100 Peak 3024 from cnoeabs.peaks (0.75, 1.53, 26.70 ppm; 2.79 A): 3 out of 17 assignments used, quality = 1.00: * QD2 LEU 109 + HG LEU 109 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 36 + HG LEU 36 OK 32 32 100 100 2.1-2.1 2.1=100 QD1 ILE 23 + HG LEU 12 OK 20 100 25 81 4.0-4.7 8546/2.1=25, 188/2.1=19...(19) QG2 VAL 69 - HG LEU 12 far 0 84 0 - 5.4-6.3 HB3 LEU 55 - HG LEU 36 far 0 53 0 - 6.0-7.5 QD1 ILE 11 - HG LEU 109 far 0 98 0 - 6.0-19.6 QG2 VAL 69 - HG LEU 36 far 0 44 0 - 6.1-7.6 QD1 ILE 11 - HG LEU 12 far 0 97 0 - 7.4-7.7 QG2 ILE 28 - HG LEU 109 far 0 81 0 - 7.6-23.9 QD1 ILE 11 - HG LEU 36 far 0 55 0 - 7.7-9.5 QG2 VAL 29 - HG LEU 36 far 0 40 0 - 7.8-8.4 QD2 LEU 36 - HG LEU 12 far 0 64 0 - 8.2-9.4 QG2 VAL 29 - HG LEU 109 far 0 79 0 - 8.8-23.4 QD1 ILE 23 - HG LEU 36 far 0 59 0 - 9.3-10.5 QG2 ILE 90 - HG LEU 12 far 0 81 0 - 9.4-17.7 QG1 VAL 29 - HG LEU 36 far 0 59 0 - 9.8-10.6 QG2 ILE 28 - HG LEU 36 far 0 41 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 3025 from cnoeabs.peaks (0.84, 1.53, 26.70 ppm; 2.65 A): 5 out of 22 assignments used, quality = 1.00: * QD1 LEU 109 + HG LEU 109 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 12 + HG LEU 12 OK 99 99 100 100 2.1-2.1 2.1=100 QG2 VAL 102 + HG LEU 12 OK 73 100 80 92 3.6-4.5 10212/2.1=46, ~8073=19...(22) QG2 ILE 23 + HG LEU 12 OK 40 60 95 70 3.3-4.2 8931=21, ~8777=13...(19) QG2 VAL 25 + HG LEU 12 OK 23 99 40 58 3.6-6.7 227/3.0=17, 226/3.7=13...(11) QD2 LEU 17 - HG LEU 109 far 5 100 5 - 4.1-19.0 QG2 VAL 25 - HG LEU 36 far 3 58 5 - 2.3-5.8 QG1 VAL 103 - HG LEU 12 far 0 76 0 - 4.3-6.7 QD1 LEU 51 - HG LEU 12 far 0 94 0 - 4.7-6.0 HG LEU 15 - HG LEU 109 far 0 100 0 - 4.7-19.1 QD1 LEU 51 - HG LEU 36 far 0 52 0 - 5.0-9.2 QG2 ILE 11 - HG LEU 12 far 0 98 0 - 5.5-6.5 QG1 VAL 103 - HG LEU 109 far 0 77 0 - 6.1-18.4 QD1 LEU 17 - HG LEU 109 far 0 100 0 - 6.6-20.5 QG2 ILE 11 - HG LEU 109 far 0 99 0 - 7.5-20.8 QD1 LEU 12 - HG LEU 36 far 0 58 0 - 7.8-9.2 QG1 VAL 103 - HG LEU 36 far 0 38 0 - 8.4-11.5 QG2 ILE 11 - HG LEU 36 far 0 56 0 - 8.9-10.0 QD1 LEU 109 - HG LEU 36 far 0 59 0 - 9.4-22.5 HG LEU 15 - HG LEU 12 far 0 100 0 - 9.5-11.3 QG2 VAL 6 - HG LEU 36 far 0 59 0 - 9.7-13.3 QG1 VAL 6 - HG LEU 36 far 0 59 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 3026 from cnoeabs.peaks (8.36, 1.53, 26.70 ppm; 5.05 A): 3 out of 5 assignments used, quality = 1.00: * H GLU 110 + HG LEU 109 OK 100 100 100 100 4.0-5.3 7358/3.0=93, 7357/3.7=86...(7) H ALA 73 + HG LEU 12 OK 84 84 100 100 5.0-5.6 8488/2.1=85, ~8078=65...(23) H VAL 103 + HG LEU 12 OK 75 93 100 82 3.9-5.0 3.5/3020=40, 7288/3.0=36...(6) H ILE 77 - HG LEU 12 far 0 98 0 - 6.9-7.8 H ASP 53 - HG LEU 36 far 0 40 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 3028 from cnoeabs.peaks (4.26, 0.75, 23.00 ppm; 2.91 A): 1 out of 5 assignments used, quality = 0.99: * HA LEU 109 + QD2 LEU 109 OK 99 100 100 99 2.1-3.3 3000=68, 3.0/3029=46...(18) HA SER 38 - QD2 LEU 109 far 0 92 0 - 4.8-19.6 HA3 GLY 106 - QD2 LEU 109 far 0 84 0 - 4.9-10.7 HA ILE 28 - QD2 LEU 109 far 0 99 0 - 8.6-22.8 HA ALA 24 - QD2 LEU 109 far 0 100 0 - 9.7-21.5 Violated in 15 structures by 0.30 A. Peak 3029 from cnoeabs.peaks (1.48, 0.75, 23.00 ppm; 2.90 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 109 + QD2 LEU 109 OK 100 100 100 100 2.1-3.2 3.1=79, 3037/2.1=66...(23) HD3 LYS 13 - QD2 LEU 109 far 0 100 0 - 6.8-16.8 HD2 LYS 13 - QD2 LEU 109 far 0 100 0 - 6.8-15.9 HB2 LEU 36 - QD2 LEU 109 far 0 93 0 - 9.0-22.0 Violated in 18 structures by 0.24 A. Peak 3030 from cnoeabs.peaks (1.55, 0.75, 23.00 ppm; 2.75 A): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 109 + QD2 LEU 109 OK 100 100 100 100 2.2-3.2 3.1=68, 1.8/3029=61...(21) HG LEU 109 + QD2 LEU 109 OK 92 92 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 3031 from cnoeabs.peaks (1.53, 0.75, 23.00 ppm; 2.75 A): 2 out of 2 assignments used, quality = 1.00: * HG LEU 109 + QD2 LEU 109 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 109 + QD2 LEU 109 OK 92 92 100 100 2.2-3.2 3.1=68, 1.8/3029=61...(21) Violated in 0 structures by 0.00 A. Peak 3032 from cnoeabs.peaks (0.75, 0.75, 23.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 109 + QD2 LEU 109 OK 100 100 - 100 Peak 3033 from cnoeabs.peaks (0.84, 0.75, 23.00 ppm; 2.40 A): 1 out of 7 assignments used, quality = 1.00: * QD1 LEU 109 + QD2 LEU 109 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 17 - QD2 LEU 109 far 0 100 0 - 4.8-15.3 HG LEU 15 - QD2 LEU 109 far 0 100 0 - 5.9-15.2 QG1 VAL 103 - QD2 LEU 109 far 0 77 0 - 6.6-14.3 QD1 LEU 17 - QD2 LEU 109 far 0 100 0 - 6.8-16.2 QG2 ILE 11 - QD2 LEU 109 far 0 99 0 - 7.8-17.7 QG2 VAL 25 - QD2 LEU 109 far 0 100 0 - 8.7-19.5 Violated in 0 structures by 0.00 A. Peak 3035 from cnoeabs.peaks (8.13, 0.84, 24.66 ppm; 4.86 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 109 + QD1 LEU 109 OK 100 100 100 100 1.8-3.8 4.7=100 H HIS 111 + QD1 LEU 109 OK 21 99 40 53 4.3-7.9 4.6/3042=43...(3) Violated in 0 structures by 0.00 A. Peak 3036 from cnoeabs.peaks (4.26, 0.84, 24.66 ppm; 3.55 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 109 + QD1 LEU 109 OK 100 100 100 100 2.0-3.7 3001=84, 3028/2.1=83...(16) HA3 GLY 106 - QD1 LEU 109 far 0 84 0 - 5.1-10.3 HA SER 38 - QD1 LEU 109 far 0 92 0 - 5.3-18.7 HA ILE 28 - QD1 LEU 109 far 0 99 0 - 8.5-22.0 HA ALA 24 - QD1 LEU 109 far 0 100 0 - 9.6-20.3 Violated in 1 structures by 0.00 A. Peak 3037 from cnoeabs.peaks (1.48, 0.84, 24.66 ppm; 2.67 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 109 + QD1 LEU 109 OK 100 100 100 100 2.0-3.2 3009=75, 1.8/3017=56...(23) HD2 LYS 13 - QD1 LEU 109 far 0 100 0 - 6.0-15.0 HD3 LYS 13 - QD1 LEU 109 far 0 100 0 - 6.2-15.7 HB2 LEU 36 - QD1 LEU 109 far 0 93 0 - 7.8-21.7 Violated in 2 structures by 0.03 A. Peak 3038 from cnoeabs.peaks (1.55, 0.84, 24.66 ppm; 2.51 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 109 + QD1 LEU 109 OK 98 100 100 98 2.1-3.2 3017=62, 1.8/3037=57...(21) HG LEU 109 + QD1 LEU 109 OK 92 92 100 100 2.1-2.1 2.1=100 HG LEU 36 - QD1 LEU 109 far 0 99 0 - 9.4-22.5 Violated in 0 structures by 0.00 A. Peak 3039 from cnoeabs.peaks (1.53, 0.84, 24.66 ppm; 2.51 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 109 + QD1 LEU 109 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 109 + QD1 LEU 109 OK 90 92 100 98 2.1-3.2 3017=57, 1.8/3037=57...(21) HG LEU 36 - QD1 LEU 109 far 0 75 0 - 9.4-22.5 Violated in 0 structures by 0.00 A. Peak 3040 from cnoeabs.peaks (0.75, 0.84, 24.66 ppm; 2.40 A): 1 out of 7 assignments used, quality = 1.00: * QD2 LEU 109 + QD1 LEU 109 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 ILE 11 - QD1 LEU 109 far 0 98 0 - 5.7-16.2 QG2 ILE 28 - QD1 LEU 109 far 0 81 0 - 7.8-19.6 QG2 VAL 29 - QD1 LEU 109 far 0 79 0 - 8.0-19.8 QD2 LEU 36 - QD1 LEU 109 far 0 65 0 - 8.4-19.2 QG2 ILE 90 - QD1 LEU 109 far 0 82 0 - 9.4-17.6 QG1 VAL 29 - QD1 LEU 109 far 0 100 0 - 9.7-21.4 Violated in 0 structures by 0.00 A. Peak 3041 from cnoeabs.peaks (0.84, 0.84, 24.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 109 + QD1 LEU 109 OK 100 100 - 100 Peak 3042 from cnoeabs.peaks (8.36, 0.84, 24.66 ppm; 5.43 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 110 + QD1 LEU 109 OK 100 100 100 100 2.4-5.1 7358/3037=99...(8) H VAL 103 - QD1 LEU 109 far 0 94 0 - 9.4-18.2 Violated in 0 structures by 0.00 A. Peak 3043 from cnoeabs.peaks (8.36, 4.13, 56.71 ppm; 3.41 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 110 + HA GLU 110 OK 100 100 100 100 2.3-2.9 2.9=100 H ASP 53 + HA ASP 53 OK 39 39 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3044 from cnoeabs.peaks (4.13, 4.13, 56.71 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 110 + HA GLU 110 OK 100 100 - 100 HA ASP 53 + HA ASP 53 OK 43 43 - 100 Peak 3045 from cnoeabs.peaks (1.89, 4.13, 56.71 ppm; 2.79 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLU 110 + HA GLU 110 OK 99 100 100 99 2.4-2.8 3.0=82, 1.8/3046=44...(20) HB2 GLU 56 + HA ASP 53 OK 29 48 85 70 2.2-4.7 1.8/1718=25, 1710=24...(8) HG3 GLU 56 - HA ASP 53 poor 14 57 25 - 1.9-5.5 HG3 PRO 35 - HA GLU 110 far 0 99 0 - 4.7-24.0 HB2 LEU 17 - HA GLU 110 far 0 73 0 - 7.2-26.8 Violated in 0 structures by 0.00 A. Peak 3046 from cnoeabs.peaks (1.83, 4.13, 56.71 ppm; 2.86 A): 2 out of 3 assignments used, quality = 1.00: * HB3 GLU 110 + HA GLU 110 OK 100 100 100 100 2.9-3.0 3.0=89, 1.8/3045=53...(19) HB3 GLU 56 + HA ASP 53 OK 42 58 95 77 2.7-4.5 1.8/1710=28, 1718=27...(9) HB2 LEU 17 - HA GLU 110 far 0 77 0 - 7.2-26.8 Violated in 12 structures by 0.03 A. Peak 3047 from cnoeabs.peaks (2.17, 4.13, 56.71 ppm; 3.28 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 110 + HA GLU 110 OK 100 100 100 100 2.0-3.3 3065=93, 1.8/3048=75...(15) HB2 PRO 35 - HA GLU 110 far 0 94 0 - 5.4-25.0 HB3 GLU 54 - HA ASP 53 far 0 46 0 - 5.5-6.4 HG3 GLU 63 - HA ASP 53 far 0 57 0 - 9.5-11.8 Violated in 3 structures by 0.01 A. Peak 3048 from cnoeabs.peaks (2.09, 4.13, 56.71 ppm; 3.12 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 110 + HA GLU 110 OK 100 100 100 100 2.3-3.2 3072=81, 1.8/3047=64...(13) HG2 PRO 35 - HA GLU 110 far 0 77 0 - 6.5-25.8 HB2 GLN 49 - HA ASP 53 far 0 34 0 - 7.1-8.8 Violated in 8 structures by 0.01 A. Peak 3049 from cnoeabs.peaks (8.13, 4.13, 56.71 ppm; 4.02 A): 2 out of 2 assignments used, quality = 1.00: * H HIS 111 + HA GLU 110 OK 100 100 100 100 2.1-3.0 3.6=100 H LEU 109 + HA GLU 110 OK 38 99 60 64 4.8-5.9 ~7357=30, ~3002=30, 7356/2.9=26 Violated in 0 structures by 0.00 A. Peak 3050 from cnoeabs.peaks (8.36, 1.89, 29.77 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 110 + HB2 GLU 110 OK 100 100 100 100 3.3-3.9 3.6=100 Violated in 3 structures by 0.02 A. Peak 3051 from cnoeabs.peaks (4.13, 1.89, 29.77 ppm; 3.15 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 110 + HB2 GLU 110 OK 100 100 100 100 2.4-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3052 from cnoeabs.peaks (1.89, 1.89, 29.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 110 + HB2 GLU 110 OK 100 100 - 100 Peak 3053 from cnoeabs.peaks (1.83, 1.89, 29.77 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 110 + HB2 GLU 110 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 17 - HB2 GLU 110 far 0 77 0 - 8.4-27.5 Violated in 0 structures by 0.00 A. Peak 3054 from cnoeabs.peaks (2.17, 1.89, 29.77 ppm; 3.00 A): 1 out of 3 assignments used, quality = 0.99: * HG2 GLU 110 + HB2 GLU 110 OK 99 100 100 99 2.2-2.8 3.0=99 HB2 PRO 35 - HB2 GLU 110 far 5 94 5 - 2.9-27.1 HG3 GLN 27 - HB2 GLU 110 far 0 93 0 - 9.8-32.8 Violated in 0 structures by 0.00 A. Peak 3055 from cnoeabs.peaks (2.09, 1.89, 29.77 ppm; 2.81 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 110 + HB2 GLU 110 OK 100 100 100 100 2.8-2.9 3073=100, 1.8/3066=72...(14) HG2 PRO 35 - HB2 GLU 110 far 4 77 5 - 3.7-27.8 Violated in 15 structures by 0.05 A. Peak 3056 from cnoeabs.peaks (8.13, 1.89, 29.77 ppm; 5.49 A): 1 out of 2 assignments used, quality = 1.00: * H HIS 111 + HB2 GLU 110 OK 100 100 100 100 2.0-4.5 4.7=100 H LEU 109 - HB2 GLU 110 far 15 99 15 - 6.4-7.7 Violated in 0 structures by 0.00 A. Peak 3057 from cnoeabs.peaks (8.36, 1.83, 29.77 ppm; 3.62 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 110 + HB3 GLU 110 OK 100 100 100 100 2.1-3.5 3.6=98, 7366/3067=51...(12) H GLN 89 + HB3 GLN 86 OK 22 72 40 77 4.6-6.4 4.4/10087=36...(9) Violated in 0 structures by 0.00 A. Peak 3058 from cnoeabs.peaks (4.13, 1.83, 29.77 ppm; 3.11 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 110 + HB3 GLU 110 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3059 from cnoeabs.peaks (1.89, 1.83, 29.77 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 110 + HB3 GLU 110 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 35 - HB3 GLU 110 far 5 99 5 - 2.7-25.7 HB2 GLN 89 - HB3 GLN 86 far 0 72 0 - 6.8-9.6 HB2 LEU 17 - HB3 GLU 110 far 0 73 0 - 7.9-25.8 Violated in 0 structures by 0.00 A. Peak 3060 from cnoeabs.peaks (1.83, 1.83, 29.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 110 + HB3 GLU 110 OK 100 100 - 100 HB3 GLN 86 + HB3 GLN 86 OK 99 99 - 100 Peak 3061 from cnoeabs.peaks (2.17, 1.83, 29.77 ppm; 3.05 A): 1 out of 6 assignments used, quality = 1.00: * HG2 GLU 110 + HB3 GLU 110 OK 100 100 100 100 2.8-2.9 3.0=100 HB2 PRO 35 - HB3 GLU 110 far 5 94 5 - 3.1-26.7 HG12 ILE 90 - HB3 GLN 86 far 0 75 0 - 6.3-12.7 HG3 GLN 27 - HB3 GLU 110 far 0 93 0 - 9.2-32.3 HG2 GLU 94 - HB3 GLN 86 far 0 91 0 - 9.5-17.6 HB3 GLU 94 - HB3 GLN 86 far 0 95 0 - 9.9-19.3 Violated in 0 structures by 0.00 A. Peak 3062 from cnoeabs.peaks (2.09, 1.83, 29.77 ppm; 2.82 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 110 + HB3 GLU 110 OK 100 100 100 100 2.2-2.9 3074=84, 3073/1.8=67...(15) HG2 PRO 35 - HB3 GLU 110 far 0 77 0 - 4.4-27.5 Violated in 10 structures by 0.02 A. Peak 3064 from cnoeabs.peaks (8.36, 2.17, 36.11 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 110 + HG2 GLU 110 OK 100 100 100 100 3.8-4.1 7366=100, 3071/1.8=80...(9) Violated in 0 structures by 0.00 A. Peak 3065 from cnoeabs.peaks (4.13, 2.17, 36.11 ppm; 3.36 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 110 + HG2 GLU 110 OK 100 100 100 100 2.0-3.3 3047=100, 3048/1.8=78...(15) Violated in 0 structures by 0.00 A. Peak 3066 from cnoeabs.peaks (1.89, 2.17, 36.11 ppm; 2.58 A): 1 out of 3 assignments used, quality = 0.99: * HB2 GLU 110 + HG2 GLU 110 OK 99 100 100 99 2.2-2.8 3054=63, 3073/1.8=57...(15) HG3 PRO 35 - HG2 GLU 110 far 5 99 5 - 4.0-25.9 HB2 LEU 17 - HG2 GLU 110 far 0 73 0 - 6.5-27.4 Violated in 9 structures by 0.07 A. Peak 3067 from cnoeabs.peaks (1.83, 2.17, 36.11 ppm; 2.88 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 110 + HG2 GLU 110 OK 100 100 100 100 2.8-2.9 3.0=88, 1.8/3066=75...(15) HB2 LEU 17 - HG2 GLU 110 far 0 77 0 - 6.5-27.4 Violated in 10 structures by 0.02 A. Peak 3068 from cnoeabs.peaks (2.17, 2.17, 36.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 110 + HG2 GLU 110 OK 100 100 - 100 Peak 3069 from cnoeabs.peaks (2.09, 2.17, 36.11 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 110 + HG2 GLU 110 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 35 - HG2 GLU 110 far 0 77 0 - 5.6-27.7 Violated in 0 structures by 0.00 A. Peak 3071 from cnoeabs.peaks (8.36, 2.09, 36.11 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 110 + HG3 GLU 110 OK 100 100 100 100 2.3-3.7 7367=94, 7366/1.8=80...(9) Violated in 0 structures by 0.00 A. Peak 3072 from cnoeabs.peaks (4.13, 2.09, 36.11 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 110 + HG3 GLU 110 OK 100 100 100 100 2.3-3.2 3048=100, 3047/1.8=73...(14) Violated in 0 structures by 0.00 A. Peak 3073 from cnoeabs.peaks (1.89, 2.09, 36.11 ppm; 2.77 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 110 + HG3 GLU 110 OK 100 100 100 100 2.8-2.9 3055=96, 3066/1.8=71...(15) HG3 PRO 35 - HG3 GLU 110 far 5 99 5 - 3.6-26.7 HB2 LEU 17 - HG3 GLU 110 far 0 73 0 - 7.0-26.3 Violated in 20 structures by 0.09 A. Peak 3074 from cnoeabs.peaks (1.83, 2.09, 36.11 ppm; 2.98 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 110 + HG3 GLU 110 OK 100 100 100 100 2.2-2.9 3062=100, 1.8/3073=73...(15) HB2 LEU 17 - HG3 GLU 110 far 0 77 0 - 7.0-26.3 HB VAL 29 - HG3 GLU 110 far 0 96 0 - 9.9-32.8 Violated in 0 structures by 0.00 A. Peak 3075 from cnoeabs.peaks (2.17, 2.09, 36.11 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 110 + HG3 GLU 110 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 35 - HG3 GLU 110 far 0 94 0 - 5.0-27.6 HG3 GLN 27 - HG3 GLU 110 far 0 93 0 - 9.6-33.5 Violated in 0 structures by 0.00 A. Peak 3076 from cnoeabs.peaks (2.09, 2.09, 36.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 110 + HG3 GLU 110 OK 100 100 - 100 Peak 3139 from cnoeabs.peaks (4.53, 4.53, 55.95 ppm; diagonal): 1 out of 1 assignment used, quality = 0.55: HA GLN 19 + HA GLN 19 OK 55 55 - 100 Peak 3141 from cnoeabs.peaks (2.95, 4.53, 55.95 ppm; 2.50 A): 0 out of 2 assignments used, quality = 0.00: HD3 ARG 44 - HA GLN 19 far 0 68 0 - 8.4-13.9 HD2 ARG 44 - HA GLN 19 far 0 69 0 - 8.9-15.1 Violated in 20 structures by 7.42 A. Peak 3142 from cnoeabs.peaks (7.87, 4.53, 55.95 ppm; 3.18 A): 0 out of 0 assignments used, quality = 0.00: Peak 3145 from cnoeabs.peaks (2.90, 2.90, 30.74 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 3146 from cnoeabs.peaks (2.95, 2.90, 30.74 ppm; 2.40 A): 0 out of 0 assignments used, quality = 0.00: Peak 3150 from cnoeabs.peaks (2.90, 2.95, 30.74 ppm; 2.40 A): 0 out of 0 assignments used, quality = 0.00: Peak 3151 from cnoeabs.peaks (2.95, 2.95, 30.74 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 3153 from cnoeabs.peaks (7.87, 4.34, 57.25 ppm; 3.62 A): 0 out of 0 assignments used, quality = 0.00: Peak 3154 from cnoeabs.peaks (4.34, 4.34, 57.25 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 3155 from cnoeabs.peaks (3.07, 4.34, 57.25 ppm; 2.66 A): 0 out of 0 assignments used, quality = 0.00: Peak 3156 from cnoeabs.peaks (2.95, 4.34, 57.25 ppm; 2.83 A): 0 out of 0 assignments used, quality = 0.00: Peak 3157 from cnoeabs.peaks (7.87, 3.07, 30.69 ppm; 4.42 A): 0 out of 0 assignments used, quality = 0.00: Peak 3158 from cnoeabs.peaks (4.34, 3.07, 30.69 ppm; 2.90 A): 0 out of 5 assignments used, quality = 0.00: HA THR 5 - HB3 HIS 7 far 0 73 0 - 5.7-7.9 HA LYS 31 - HB2 HIS 7 far 0 59 0 - 6.3-10.4 HA THR 5 - HB2 HIS 7 far 0 78 0 - 7.2-9.2 HA LYS 31 - HB3 HIS 7 far 0 54 0 - 7.8-11.9 HA ALA 3 - HB3 HIS 7 far 0 72 0 - 9.1-13.8 Violated in 20 structures by 3.44 A. Peak 3159 from cnoeabs.peaks (3.07, 3.07, 30.69 ppm; diagonal): 2 out of 2 assignments used, quality = 0.75: HB2 HIS 7 + HB2 HIS 7 OK 55 55 - 100 HB3 HIS 7 + HB3 HIS 7 OK 46 46 - 100 Peak 3160 from cnoeabs.peaks (2.95, 3.07, 30.69 ppm; 2.40 A): 0 out of 4 assignments used, quality = 0.00: HE3 LYS 31 - HB2 HIS 7 far 0 73 0 - 5.0-14.8 HE3 LYS 31 - HB3 HIS 7 far 0 68 0 - 6.0-15.8 HE2 LYS 31 - HB2 HIS 7 far 0 73 0 - 6.7-14.7 HE2 LYS 31 - HB3 HIS 7 far 0 68 0 - 7.6-15.7 Violated in 20 structures by 7.13 A. Peak 3162 from cnoeabs.peaks (4.34, 2.95, 30.69 ppm; 3.03 A): 0 out of 0 assignments used, quality = 0.00: Peak 3163 from cnoeabs.peaks (3.07, 2.95, 30.69 ppm; 2.40 A): 0 out of 0 assignments used, quality = 0.00: Peak 3164 from cnoeabs.peaks (2.95, 2.95, 30.69 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 3205 from cnoeabs.peaks (7.66, 3.81, 57.36 ppm; 3.53 A): 1 out of 5 assignments used, quality = 1.00: * H LYS 84 + HA LYS 84 OK 100 100 100 100 2.8-2.8 2.9=100 HE21 GLN 19 - HA LYS 84 far 0 82 0 - 5.4-12.7 HE3 TRP 16 - HA LYS 84 far 0 90 0 - 7.3-11.8 HD21 ASN 20 - HA LYS 84 far 0 87 0 - 7.9-12.3 QD PHE 79 - HA LYS 84 far 0 81 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 3206 from cnoeabs.peaks (3.81, 3.81, 57.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 84 + HA LYS 84 OK 100 100 - 100 Peak 3207 from cnoeabs.peaks (0.84, 3.81, 57.36 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 84 + HA LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 QD1 LEU 17 - HA LYS 84 far 0 100 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 3208 from cnoeabs.peaks (1.52, 3.81, 57.36 ppm; 3.55 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 84 + HA LYS 84 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LEU 83 + HA LYS 84 OK 53 59 100 89 4.1-4.9 10558/2.9=27...(22) HD2 LYS 88 - HA LYS 84 far 0 100 0 - 7.5-9.9 HD3 LYS 88 - HA LYS 84 far 0 100 0 - 7.8-9.7 Violated in 0 structures by 0.00 A. Peak 3209 from cnoeabs.peaks (1.21, 3.81, 57.36 ppm; 3.55 A): 3 out of 4 assignments used, quality = 1.00: * HG2 LYS 84 + HA LYS 84 OK 99 100 100 99 2.2-3.8 4.0=71, 1.8/3210=39...(21) HD2 LYS 84 + HA LYS 84 OK 98 100 100 98 2.8-4.8 3239=45, 3.0/3294=38...(19) HB2 LEU 83 + HA LYS 84 OK 65 73 100 88 4.0-4.9 ~10558=29, 1.8/3208=25...(19) HG2 LYS 88 - HA LYS 84 far 0 99 0 - 6.3-7.8 Violated in 0 structures by 0.00 A. Peak 3210 from cnoeabs.peaks (1.38, 3.81, 57.36 ppm; 3.44 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 84 + HA LYS 84 OK 99 100 100 99 2.2-3.8 4.0=65, 1.8/3239=34...(22) HD3 LYS 84 + HA LYS 84 OK 92 100 95 97 1.9-5.4 3250=40, 3.0/3294=36...(17) HG LEU 83 - HA LYS 84 far 0 87 0 - 6.1-6.3 HB2 LYS 88 - HA LYS 84 far 0 96 0 - 7.3-9.0 Violated in 0 structures by 0.00 A. Peak 3211 from cnoeabs.peaks (1.20, 3.81, 57.36 ppm; 3.62 A): 3 out of 4 assignments used, quality = 1.00: HG2 LYS 84 + HA LYS 84 OK 99 100 100 99 2.2-3.8 4.0=75, 1.8/3210=40...(21) * HD2 LYS 84 + HA LYS 84 OK 99 100 100 99 2.8-4.8 3239=47, 3.0/3294=40...(19) HB2 LEU 83 + HA LYS 84 OK 57 63 100 89 4.0-4.9 ~10558=30, 1.8/3208=26...(19) HG2 LYS 88 - HA LYS 84 far 0 100 0 - 6.3-7.8 Violated in 0 structures by 0.00 A. Peak 3212 from cnoeabs.peaks (1.37, 3.81, 57.36 ppm; 3.44 A): 2 out of 4 assignments used, quality = 1.00: HG3 LYS 84 + HA LYS 84 OK 98 100 100 99 2.2-3.8 4.0=65, 1.8/3239=34...(22) * HD3 LYS 84 + HA LYS 84 OK 93 100 95 97 1.9-5.4 3250=40, 3.0/3294=36...(17) HG LEU 83 - HA LYS 84 far 0 92 0 - 6.1-6.3 HB2 LYS 88 - HA LYS 84 far 0 92 0 - 7.3-9.0 Violated in 0 structures by 0.00 A. Peak 3213 from cnoeabs.peaks (2.69, 3.81, 57.36 ppm; 5.00 A): 1 out of 3 assignments used, quality = 1.00: * HE2 LYS 84 + HA LYS 84 OK 100 100 100 100 3.8-5.2 1.8/3294=89, ~3296=58...(18) HB2 ASN 87 - HA LYS 84 far 5 100 5 - 6.5-7.4 HB2 ASP 82 - HA LYS 84 far 0 95 0 - 7.2-8.0 Violated in 13 structures by 0.09 A. Peak 3214 from cnoeabs.peaks (2.80, 3.81, 57.36 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 84 + HA LYS 84 OK 100 100 100 100 2.3-4.6 3294=100, 3296/3.0=78...(18) HG2 GLN 81 - HA LYS 84 far 0 93 0 - 6.6-8.7 Violated in 0 structures by 0.00 A. Peak 3215 from cnoeabs.peaks (8.77, 3.81, 57.36 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 85 + HA LYS 84 OK 100 100 100 100 3.5-3.5 3.6=100 H ILE 90 - HA LYS 84 far 0 92 0 - 7.7-10.7 Violated in 0 structures by 0.00 A. Peak 3216 from cnoeabs.peaks (7.66, 0.84, 30.09 ppm; 6.00 A): 1 out of 5 assignments used, quality = 1.00: * H LYS 84 + HB2 LYS 84 OK 100 100 100 100 2.1-3.6 4.0=100 HE21 GLN 19 - HB2 LYS 84 far 4 82 5 - 7.0-14.8 HE3 TRP 16 - HB2 LYS 84 far 0 90 0 - 7.6-13.0 HD21 ASN 20 - HB2 LYS 84 far 0 87 0 - 8.1-12.6 QD PHE 79 - HB2 LYS 84 far 0 81 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 3217 from cnoeabs.peaks (3.81, 0.84, 30.09 ppm; 5.52 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 84 + HB2 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 HA TRP 80 - HB2 LYS 84 poor 10 70 40 36 5.5-8.3 10006/4.0=26, 9999/3.0=8 HB2 PHE 79 - HB2 LYS 84 far 0 96 0 - 8.9-12.2 Violated in 0 structures by 0.00 A. Peak 3218 from cnoeabs.peaks (0.84, 0.84, 30.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 84 + HB2 LYS 84 OK 100 100 - 100 Peak 3219 from cnoeabs.peaks (1.52, 0.84, 30.09 ppm; 4.41 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 84 + HB2 LYS 84 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 83 - HB2 LYS 84 far 3 59 5 - 5.9-7.1 HD2 LYS 88 - HB2 LYS 84 far 0 100 0 - 8.5-12.0 HD3 LYS 88 - HB2 LYS 84 far 0 100 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 3227 from cnoeabs.peaks (7.66, 1.52, 30.09 ppm; 3.97 A): 1 out of 6 assignments used, quality = 1.00: * H LYS 84 + HB3 LYS 84 OK 100 100 100 100 2.1-3.1 4.0=96, 7452/1.8=51...(19) HE21 GLN 19 - HB3 LYS 84 far 0 82 0 - 7.1-13.8 HD21 ASN 20 - HB3 LYS 84 far 0 87 0 - 7.4-13.2 QD PHE 79 - HB3 LYS 84 far 0 81 0 - 7.8-9.8 HE3 TRP 16 - HB3 LYS 84 far 0 90 0 - 7.9-12.8 H GLU 54 - HB3 LYS 58 far 0 40 0 - 8.0-9.6 Violated in 0 structures by 0.00 A. Peak 3228 from cnoeabs.peaks (3.81, 1.52, 30.09 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 84 + HB3 LYS 84 OK 100 100 100 100 2.4-3.0 3.0=100 HA TRP 80 - HB3 LYS 84 far 3 70 5 - 5.3-7.4 HB2 PHE 79 - HB3 LYS 84 far 0 96 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 3229 from cnoeabs.peaks (0.84, 1.52, 30.09 ppm; 3.69 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LYS 84 + HB3 LYS 84 OK 100 100 100 100 1.8-1.8 1.8=100 QG1 VAL 6 - HB3 LYS 58 far 0 49 0 - 7.0-10.8 QG2 VAL 25 - HB3 LYS 58 far 0 47 0 - 7.1-9.8 QG2 VAL 6 - HB3 LYS 58 far 0 49 0 - 7.7-11.8 QD1 LEU 51 - HB3 LYS 58 far 0 41 0 - 7.9-11.9 QD1 ILE 67 - HB3 LYS 58 far 0 25 0 - 9.1-12.1 QD1 LEU 17 - HB3 LYS 84 far 0 100 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 3230 from cnoeabs.peaks (1.52, 1.52, 30.09 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 84 + HB3 LYS 84 OK 100 100 - 100 HB3 LYS 58 + HB3 LYS 58 OK 27 27 - 100 Peak 3231 from cnoeabs.peaks (1.21, 1.52, 30.09 ppm; 4.73 A): 3 out of 4 assignments used, quality = 1.00: * HG2 LYS 84 + HB3 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 84 + HB3 LYS 84 OK 100 100 100 100 2.2-4.2 3.8=100 HB2 LEU 83 + HB3 LYS 84 OK 55 73 85 88 4.4-6.5 4.2/3227=62, ~10554=24...(8) HG2 LYS 88 - HB3 LYS 84 far 0 99 0 - 7.8-9.2 Violated in 0 structures by 0.00 A. Peak 3232 from cnoeabs.peaks (1.38, 1.52, 30.09 ppm; 5.82 A): 4 out of 5 assignments used, quality = 1.00: * HG3 LYS 84 + HB3 LYS 84 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 84 + HB3 LYS 84 OK 100 100 100 100 2.4-4.2 3.8=100 HG LEU 83 + HB3 LYS 84 OK 80 87 100 92 5.7-7.1 10592/4.0=61, ~10554=28...(9) HD3 LYS 58 + HB3 LYS 58 OK 45 45 100 100 2.1-3.7 3.6=100 HB2 LYS 88 - HB3 LYS 84 far 0 96 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 3233 from cnoeabs.peaks (1.20, 1.52, 30.09 ppm; 5.01 A): 3 out of 4 assignments used, quality = 1.00: * HD2 LYS 84 + HB3 LYS 84 OK 100 100 100 100 2.2-4.2 3.8=100 HG2 LYS 84 + HB3 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 83 + HB3 LYS 84 OK 55 63 95 91 4.4-6.5 4.2/3227=68, ~10554=27...(8) HG2 LYS 88 - HB3 LYS 84 far 0 100 0 - 7.8-9.2 Violated in 0 structures by 0.00 A. Peak 3234 from cnoeabs.peaks (1.37, 1.52, 30.09 ppm; 5.82 A): 4 out of 5 assignments used, quality = 1.00: * HD3 LYS 84 + HB3 LYS 84 OK 100 100 100 100 2.4-4.2 3.8=100 HG3 LYS 84 + HB3 LYS 84 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 83 + HB3 LYS 84 OK 85 92 100 93 5.7-7.1 10592/4.0=65, ~10554=28...(9) HD3 LYS 58 + HB3 LYS 58 OK 47 47 100 100 2.1-3.7 3.6=100 HB2 LYS 88 - HB3 LYS 84 far 0 92 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 3236 from cnoeabs.peaks (2.80, 1.52, 30.09 ppm; 6.00 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 84 + HB3 LYS 84 OK 100 100 100 100 2.0-4.2 5.0=100 HG2 GLN 81 + HB3 LYS 84 OK 86 93 100 93 4.0-6.4 3.7/11173=89, ~10205=12...(7) HD2 ARG 66 - HB3 LYS 58 lone 3 49 60 10 6.1-9.1 9716/8371=3, 2074/1775=3 HB2 PHE 10 - HB3 LYS 58 far 0 39 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 3237 from cnoeabs.peaks (8.77, 1.52, 30.09 ppm; 5.15 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 85 + HB3 LYS 84 OK 100 100 100 100 2.7-4.1 4.7=100 H GLU 63 - HB3 LYS 58 far 0 33 0 - 8.7-10.3 H ILE 90 - HB3 LYS 84 far 0 92 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 3239 from cnoeabs.peaks (3.81, 1.21, 27.31 ppm; 3.65 A): 2 out of 6 assignments used, quality = 1.00: * HA LYS 84 + HG2 LYS 84 OK 99 100 100 99 2.2-3.8 4.0=77, 3210/1.8=40...(22) HA LYS 84 + HD2 LYS 84 OK 94 95 100 98 2.8-4.8 3294/3.0=41, 3211=39...(19) HA TRP 80 - HG2 LYS 84 far 10 70 15 - 4.8-8.7 HA TRP 80 - HD2 LYS 84 far 0 62 0 - 6.2-9.3 HB2 PHE 79 - HG2 LYS 84 far 0 96 0 - 8.1-12.9 HB2 PHE 79 - HD2 LYS 84 far 0 88 0 - 9.7-14.2 Violated in 0 structures by 0.00 A. Peak 3240 from cnoeabs.peaks (0.84, 1.21, 27.31 ppm; 3.83 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LYS 84 + HG2 LYS 84 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LYS 84 + HD2 LYS 84 OK 95 95 100 100 2.1-4.2 3.8=100 QD1 LEU 17 - HD2 LYS 84 far 0 95 0 - 8.3-10.9 QD1 LEU 17 - HG2 LYS 84 far 0 100 0 - 8.6-12.5 QD2 LEU 17 - HD2 LYS 84 far 0 94 0 - 8.6-12.3 QD2 LEU 17 - HG2 LYS 84 far 0 100 0 - 9.6-13.6 QG2 ILE 23 - HD2 LYS 84 far 0 60 0 - 9.6-12.7 QG2 ILE 23 - HG2 LYS 84 far 0 68 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 3241 from cnoeabs.peaks (1.52, 1.21, 27.31 ppm; 4.29 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LYS 84 + HG2 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 84 + HD2 LYS 84 OK 95 95 100 100 2.2-4.2 3.8=100 HB3 LEU 83 - HG2 LYS 84 poor 15 59 25 - 4.4-8.2 HB3 LEU 83 - HD2 LYS 84 far 0 52 0 - 6.4-9.2 HG2 PRO 43 - HD2 LYS 84 far 0 54 0 - 7.4-11.9 HD2 LYS 88 - HG2 LYS 84 far 0 100 0 - 8.8-12.7 HD3 LYS 88 - HG2 LYS 84 far 0 100 0 - 8.9-12.7 HG2 PRO 43 - HG2 LYS 84 far 0 61 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 3242 from cnoeabs.peaks (1.21, 1.21, 27.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 84 + HG2 LYS 84 OK 100 100 - 100 HD2 LYS 84 + HD2 LYS 84 OK 94 94 - 100 Peak 3243 from cnoeabs.peaks (1.38, 1.21, 27.31 ppm; 2.76 A): 4 out of 8 assignments used, quality = 1.00: * HG3 LYS 84 + HG2 LYS 84 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 84 + HG2 LYS 84 OK 95 100 100 95 2.3-3.0 2.9=83, 3251/3.0=19...(13) HD3 LYS 84 + HD2 LYS 84 OK 95 95 100 100 1.8-1.8 1.8=100 HG3 LYS 84 + HD2 LYS 84 OK 89 95 100 94 2.3-3.0 2.9=83, 3300/3.0=12...(13) HG LEU 83 - HG2 LYS 84 far 0 87 0 - 5.1-8.7 HG LEU 83 - HD2 LYS 84 far 0 78 0 - 7.0-9.9 HB2 LYS 88 - HG2 LYS 84 far 0 96 0 - 9.1-12.2 HG LEU 17 - HD2 LYS 84 far 0 93 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 3244 from cnoeabs.peaks (1.20, 1.21, 27.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG2 LYS 84 + HG2 LYS 84 OK 100 100 - 100 HD2 LYS 84 + HD2 LYS 84 OK 95 95 - 100 Reference assignment not found: HD2 LYS 84 - HG2 LYS 84 Peak 3245 from cnoeabs.peaks (1.37, 1.21, 27.31 ppm; 2.76 A): 4 out of 8 assignments used, quality = 1.00: HG3 LYS 84 + HG2 LYS 84 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 84 + HD2 LYS 84 OK 95 95 100 100 1.8-1.8 1.8=100 * HD3 LYS 84 + HG2 LYS 84 OK 95 100 100 95 2.3-3.0 2.9=83, 3251/3.0=19...(13) HG3 LYS 84 + HD2 LYS 84 OK 89 95 100 94 2.3-3.0 2.9=83, 3300/3.0=12...(13) HG LEU 83 - HG2 LYS 84 far 0 92 0 - 5.1-8.7 HG LEU 83 - HD2 LYS 84 far 0 84 0 - 7.0-9.9 HB2 LYS 88 - HG2 LYS 84 far 0 92 0 - 9.1-12.2 HG LEU 17 - HD2 LYS 84 far 0 91 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 3246 from cnoeabs.peaks (2.69, 1.21, 27.31 ppm; 3.94 A): 2 out of 6 assignments used, quality = 1.00: * HE2 LYS 84 + HG2 LYS 84 OK 100 100 100 100 2.4-4.2 3.8=100 HE2 LYS 84 + HD2 LYS 84 OK 95 95 100 100 2.2-3.0 3.0=100 HB2 ASP 82 - HG2 LYS 84 far 0 95 0 - 6.1-9.0 HB2 ASP 82 - HD2 LYS 84 far 0 87 0 - 7.8-10.4 HB2 ASN 87 - HG2 LYS 84 far 0 100 0 - 8.3-10.5 HB2 ASN 87 - HD2 LYS 84 far 0 95 0 - 8.5-11.6 Violated in 0 structures by 0.00 A. Peak 3247 from cnoeabs.peaks (2.80, 1.21, 27.31 ppm; 4.09 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 84 + HG2 LYS 84 OK 100 100 100 100 2.2-3.8 3.8=100 HE3 LYS 84 + HD2 LYS 84 OK 95 95 100 100 2.4-3.0 3.0=100 HG2 GLN 81 - HG2 LYS 84 poor 15 93 55 29 4.3-8.3 3236/3.0=14, 3280/2.9=4...(6) HG2 GLN 81 - HD2 LYS 84 poor 11 85 40 33 4.4-8.9 3236/3.8=13, ~10608=6...(7) Violated in 0 structures by 0.00 A. Peak 3249 from cnoeabs.peaks (7.66, 1.38, 27.31 ppm; 6.00 A): 2 out of 10 assignments used, quality = 1.00: * H LYS 84 + HG3 LYS 84 OK 100 100 100 100 2.2-4.6 5.1=100 H LYS 84 + HD3 LYS 84 OK 95 95 100 100 4.0-5.8 6.2=92, 3227/3.8=91...(21) HD21 ASN 20 - HD3 LYS 84 poor 20 79 25 - 6.0-11.8 HE21 GLN 19 - HD3 LYS 84 poor 19 74 25 - 6.1-12.4 HD21 ASN 20 - HG3 LYS 84 far 13 87 15 - 6.7-11.3 HE21 GLN 19 - HG3 LYS 84 lone 0 82 25 2 6.2-14.4 HE3 TRP 16 - HG3 LYS 84 far 0 90 0 - 8.0-13.6 QD PHE 79 - HG3 LYS 84 far 0 81 0 - 8.0-11.3 HE3 TRP 16 - HD3 LYS 84 far 0 81 0 - 8.6-13.7 QD PHE 79 - HD3 LYS 84 far 0 72 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 3250 from cnoeabs.peaks (3.81, 1.38, 27.31 ppm; 3.63 A): 2 out of 5 assignments used, quality = 1.00: * HA LYS 84 + HG3 LYS 84 OK 99 100 100 99 2.2-3.8 4.0=76, 3239/1.8=37...(22) HA LYS 84 + HD3 LYS 84 OK 89 95 95 99 1.9-5.4 3212=48, 3294/3.0=41...(18) HA TRP 80 - HG3 LYS 84 far 10 70 15 - 4.8-8.7 HA TRP 80 - HD3 LYS 84 far 0 62 0 - 6.8-9.0 HB2 PHE 79 - HG3 LYS 84 far 0 96 0 - 8.5-13.2 Violated in 0 structures by 0.00 A. Peak 3251 from cnoeabs.peaks (0.84, 1.38, 27.31 ppm; 3.02 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 84 + HG3 LYS 84 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 84 + HD3 LYS 84 OK 93 95 100 98 2.1-3.8 3.8=52, 3295/3.0=32...(31) QD1 LEU 17 - HG3 LYS 84 far 0 100 0 - 8.8-12.1 QD1 LEU 17 - HD3 LYS 84 far 0 95 0 - 9.2-12.3 QD2 LEU 17 - HG3 LYS 84 far 0 100 0 - 9.4-13.4 QD2 LEU 17 - HD3 LYS 84 far 0 95 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 3252 from cnoeabs.peaks (1.52, 1.38, 27.31 ppm; 4.05 A): 2 out of 10 assignments used, quality = 1.00: * HB3 LYS 84 + HG3 LYS 84 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 84 + HD3 LYS 84 OK 95 95 100 100 2.4-4.2 3.8=100 HB3 LEU 83 - HG3 LYS 84 poor 12 59 20 - 4.4-7.9 HB3 LEU 83 - HD3 LYS 84 far 0 52 0 - 5.8-9.1 HG2 PRO 43 - HD3 LYS 84 far 0 54 0 - 8.3-13.4 HD3 LYS 88 - HD3 LYS 84 far 0 95 0 - 9.1-13.9 HD2 LYS 88 - HG3 LYS 84 far 0 100 0 - 9.2-12.6 HD2 LYS 88 - HD3 LYS 84 far 0 95 0 - 9.2-14.3 HD3 LYS 88 - HG3 LYS 84 far 0 100 0 - 9.4-12.2 HG2 PRO 43 - HG3 LYS 84 far 0 61 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 3253 from cnoeabs.peaks (1.21, 1.38, 27.31 ppm; 2.79 A): 4 out of 8 assignments used, quality = 1.00: * HG2 LYS 84 + HG3 LYS 84 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 LYS 84 + HG3 LYS 84 OK 96 100 100 96 2.3-3.0 2.9=85, 3.0/3300=13...(15) HD2 LYS 84 + HD3 LYS 84 OK 95 95 100 100 1.8-1.8 1.8=100 HG2 LYS 84 + HD3 LYS 84 OK 92 95 100 96 2.3-3.0 2.9=85, 3.0/3251=19...(15) HB2 LEU 83 - HG3 LYS 84 far 11 73 15 - 3.8-6.9 HB2 LEU 83 - HD3 LYS 84 far 0 65 0 - 4.8-8.4 HG2 LYS 88 - HD3 LYS 84 far 0 93 0 - 8.3-12.1 HG2 LYS 88 - HG3 LYS 84 far 0 99 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 3254 from cnoeabs.peaks (1.38, 1.38, 27.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 84 + HG3 LYS 84 OK 100 100 - 100 HD3 LYS 84 + HD3 LYS 84 OK 95 95 - 100 Peak 3255 from cnoeabs.peaks (1.20, 1.38, 27.31 ppm; 2.87 A): 4 out of 8 assignments used, quality = 1.00: HG2 LYS 84 + HG3 LYS 84 OK 100 100 100 100 1.8-1.8 1.8=100 * HD2 LYS 84 + HG3 LYS 84 OK 98 100 100 98 2.3-3.0 2.9=93, 3.0/3300=13...(15) HD2 LYS 84 + HD3 LYS 84 OK 95 95 100 100 1.8-1.8 1.8=100 HG2 LYS 84 + HD3 LYS 84 OK 93 95 100 98 2.3-3.0 2.9=93, 3.0/3251=21...(15) HB2 LEU 83 - HG3 LYS 84 far 10 63 15 - 3.8-6.9 HB2 LEU 83 - HD3 LYS 84 far 0 56 0 - 4.8-8.4 HG2 LYS 88 - HD3 LYS 84 far 0 95 0 - 8.3-12.1 HG2 LYS 88 - HG3 LYS 84 far 0 100 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 3256 from cnoeabs.peaks (1.37, 1.38, 27.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 84 + HG3 LYS 84 OK 100 100 - 100 HD3 LYS 84 + HD3 LYS 84 OK 95 95 - 100 Reference assignment not found: HD3 LYS 84 - HG3 LYS 84 Peak 3257 from cnoeabs.peaks (2.69, 1.38, 27.31 ppm; 4.15 A): 2 out of 6 assignments used, quality = 1.00: * HE2 LYS 84 + HG3 LYS 84 OK 100 100 100 100 2.3-4.2 3.8=100 HE2 LYS 84 + HD3 LYS 84 OK 95 95 100 100 2.2-3.0 3.0=100 HB2 ASP 82 - HG3 LYS 84 far 0 95 0 - 6.6-9.3 HB2 ASN 87 - HD3 LYS 84 far 0 95 0 - 7.1-11.0 HB2 ASN 87 - HG3 LYS 84 far 0 100 0 - 8.0-10.9 HB2 ASP 82 - HD3 LYS 84 far 0 87 0 - 8.0-10.2 Violated in 0 structures by 0.00 A. Peak 3258 from cnoeabs.peaks (2.80, 1.38, 27.31 ppm; 3.89 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 84 + HG3 LYS 84 OK 100 100 100 100 2.3-3.8 3.8=100 HE3 LYS 84 + HD3 LYS 84 OK 95 95 100 100 2.4-3.0 3.0=100 HG2 GLN 81 - HG3 LYS 84 far 14 93 15 - 4.4-8.4 HG2 GLN 81 - HD3 LYS 84 poor 12 85 30 47 3.9-8.7 3.5/9770=26, 3236/3.8=11...(8) Violated in 0 structures by 0.00 A. Peak 3261 from cnoeabs.peaks (3.81, 1.20, 27.51 ppm; 3.86 A): 2 out of 6 assignments used, quality = 1.00: * HA LYS 84 + HD2 LYS 84 OK 99 100 100 99 2.8-4.8 3294/3.0=46, 3212/1.8=41...(19) HA LYS 84 + HG2 LYS 84 OK 95 95 100 100 2.2-3.8 4.0=91, 3210/1.8=44...(22) HA TRP 80 - HG2 LYS 84 poor 18 62 30 - 4.8-8.7 HA TRP 80 - HD2 LYS 84 far 0 70 0 - 6.2-9.3 HB2 PHE 79 - HG2 LYS 84 far 0 88 0 - 8.1-12.9 HB2 PHE 79 - HD2 LYS 84 far 0 96 0 - 9.7-14.2 Violated in 0 structures by 0.00 A. Peak 3262 from cnoeabs.peaks (0.84, 1.20, 27.51 ppm; 3.97 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LYS 84 + HD2 LYS 84 OK 100 100 100 100 2.1-4.2 3.8=100 HB2 LYS 84 + HG2 LYS 84 OK 95 95 100 100 2.4-3.0 3.0=100 QD1 LEU 17 - HD2 LYS 84 far 0 100 0 - 8.3-10.9 QD1 LEU 17 - HG2 LYS 84 far 0 95 0 - 8.6-12.5 QD2 LEU 17 - HD2 LYS 84 far 0 100 0 - 8.6-12.3 QD2 LEU 17 - HG2 LYS 84 far 0 94 0 - 9.6-13.6 QG2 ILE 23 - HD2 LYS 84 far 0 68 0 - 9.6-12.7 QG2 ILE 23 - HG2 LYS 84 far 0 60 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 3263 from cnoeabs.peaks (1.52, 1.20, 27.51 ppm; 4.52 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LYS 84 + HD2 LYS 84 OK 100 100 100 100 2.2-4.2 3.8=100 HB3 LYS 84 + HG2 LYS 84 OK 95 95 100 100 2.2-3.0 3.0=100 HB3 LEU 83 - HG2 LYS 84 poor 13 52 25 - 4.4-8.2 HB3 LEU 83 - HD2 LYS 84 far 0 59 0 - 6.4-9.2 HG2 PRO 43 - HD2 LYS 84 far 0 61 0 - 7.4-11.9 HD2 LYS 88 - HG2 LYS 84 far 0 95 0 - 8.8-12.7 HD3 LYS 88 - HG2 LYS 84 far 0 95 0 - 8.9-12.7 HG2 PRO 43 - HG2 LYS 84 far 0 54 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 3264 from cnoeabs.peaks (1.21, 1.20, 27.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD2 LYS 84 + HD2 LYS 84 OK 100 100 - 100 HG2 LYS 84 + HG2 LYS 84 OK 95 95 - 100 Reference assignment not found: HG2 LYS 84 - HD2 LYS 84 Peak 3265 from cnoeabs.peaks (1.38, 1.20, 27.51 ppm; 2.93 A): 4 out of 8 assignments used, quality = 1.00: HD3 LYS 84 + HD2 LYS 84 OK 100 100 100 100 1.8-1.8 1.8=100 * HG3 LYS 84 + HD2 LYS 84 OK 100 100 100 100 2.3-3.0 2.9=99, 3300/3.0=14...(13) HG3 LYS 84 + HG2 LYS 84 OK 95 95 100 100 1.8-1.8 1.8=100 HD3 LYS 84 + HG2 LYS 84 OK 94 95 100 100 2.3-3.0 2.9=99, 3251/3.0=22...(13) HG LEU 83 - HG2 LYS 84 far 0 78 0 - 5.1-8.7 HG LEU 83 - HD2 LYS 84 far 0 87 0 - 7.0-9.9 HB2 LYS 88 - HG2 LYS 84 far 0 88 0 - 9.1-12.2 HG LEU 17 - HD2 LYS 84 far 0 99 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 3266 from cnoeabs.peaks (1.20, 1.20, 27.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 84 + HD2 LYS 84 OK 100 100 - 100 HG2 LYS 84 + HG2 LYS 84 OK 94 94 - 100 Peak 3267 from cnoeabs.peaks (1.37, 1.20, 27.51 ppm; 2.93 A): 4 out of 8 assignments used, quality = 1.00: * HD3 LYS 84 + HD2 LYS 84 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 84 + HD2 LYS 84 OK 100 100 100 100 2.3-3.0 2.9=99, 3300/3.0=14...(13) HD3 LYS 84 + HG2 LYS 84 OK 95 95 100 100 2.3-3.0 2.9=99, 3251/3.0=22...(13) HG3 LYS 84 + HG2 LYS 84 OK 95 95 100 100 1.8-1.8 1.8=100 HG LEU 83 - HG2 LYS 84 far 0 84 0 - 5.1-8.7 HG LEU 83 - HD2 LYS 84 far 0 92 0 - 7.0-9.9 HB2 LYS 88 - HG2 LYS 84 far 0 84 0 - 9.1-12.2 HG LEU 17 - HD2 LYS 84 far 0 98 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 3271 from cnoeabs.peaks (7.66, 1.37, 27.51 ppm; 6.00 A): 2 out of 10 assignments used, quality = 1.00: * H LYS 84 + HD3 LYS 84 OK 100 100 100 100 4.0-5.8 6.2=92, 3227/3.8=91...(21) H LYS 84 + HG3 LYS 84 OK 95 95 100 100 2.2-4.6 5.1=100 HE21 GLN 19 - HG3 LYS 84 poor 19 74 25 - 6.2-14.4 HD21 ASN 20 - HG3 LYS 84 far 12 79 15 - 6.7-11.3 HD21 ASN 20 - HD3 LYS 84 lone 0 87 25 2 6.0-11.8 HE21 GLN 19 - HD3 LYS 84 lone 0 82 25 2 6.1-12.4 HE3 TRP 16 - HG3 LYS 84 far 0 81 0 - 8.0-13.6 QD PHE 79 - HG3 LYS 84 far 0 72 0 - 8.0-11.3 HE3 TRP 16 - HD3 LYS 84 far 0 90 0 - 8.6-13.7 QD PHE 79 - HD3 LYS 84 far 0 81 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 3272 from cnoeabs.peaks (3.81, 1.37, 27.51 ppm; 3.75 A): 2 out of 5 assignments used, quality = 1.00: HA LYS 84 + HG3 LYS 84 OK 95 95 100 100 2.2-3.8 4.0=84, 3239/1.8=39...(22) * HA LYS 84 + HD3 LYS 84 OK 94 100 95 99 1.9-5.4 3212=48, 3294/3.0=43...(18) HA TRP 80 - HG3 LYS 84 poor 12 62 20 - 4.8-8.7 HA TRP 80 - HD3 LYS 84 far 0 70 0 - 6.8-9.0 HB2 PHE 79 - HG3 LYS 84 far 0 88 0 - 8.5-13.2 Violated in 0 structures by 0.00 A. Peak 3273 from cnoeabs.peaks (0.84, 1.37, 27.51 ppm; 4.14 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.1-3.8 3.8=100 HB2 LYS 84 + HG3 LYS 84 OK 95 95 100 100 2.3-3.0 3.0=100 QD1 LEU 17 - HG3 LYS 84 far 0 95 0 - 8.8-12.1 QD1 LEU 17 - HD3 LYS 84 far 0 100 0 - 9.2-12.3 QD2 LEU 17 - HG3 LYS 84 far 0 95 0 - 9.4-13.4 QD2 LEU 17 - HD3 LYS 84 far 0 100 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 3274 from cnoeabs.peaks (1.52, 1.37, 27.51 ppm; 4.37 A): 2 out of 10 assignments used, quality = 1.00: * HB3 LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.4-4.2 3.8=100 HB3 LYS 84 + HG3 LYS 84 OK 95 95 100 100 2.3-3.0 3.0=100 HB3 LEU 83 - HG3 LYS 84 poor 18 52 35 - 4.4-7.9 HB3 LEU 83 - HD3 LYS 84 far 3 59 5 - 5.8-9.1 HG2 PRO 43 - HD3 LYS 84 far 0 61 0 - 8.3-13.4 HD3 LYS 88 - HD3 LYS 84 far 0 100 0 - 9.1-13.9 HD2 LYS 88 - HG3 LYS 84 far 0 95 0 - 9.2-12.6 HD2 LYS 88 - HD3 LYS 84 far 0 100 0 - 9.2-14.3 HD3 LYS 88 - HG3 LYS 84 far 0 95 0 - 9.4-12.2 HG2 PRO 43 - HG3 LYS 84 far 0 54 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 3275 from cnoeabs.peaks (1.21, 1.37, 27.51 ppm; 2.96 A): 4 out of 8 assignments used, quality = 1.00: * HG2 LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.3-3.0 2.9=100 HD2 LYS 84 + HD3 LYS 84 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 84 + HG3 LYS 84 OK 95 95 100 100 1.8-1.8 1.8=100 HD2 LYS 84 + HG3 LYS 84 OK 95 95 100 100 2.3-3.0 2.9=100 HB2 LEU 83 - HG3 LYS 84 poor 13 65 20 - 3.8-6.9 HB2 LEU 83 - HD3 LYS 84 far 0 73 0 - 4.8-8.4 HG2 LYS 88 - HD3 LYS 84 far 0 99 0 - 8.3-12.1 HG2 LYS 88 - HG3 LYS 84 far 0 93 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 3276 from cnoeabs.peaks (1.38, 1.37, 27.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 84 + HD3 LYS 84 OK 100 100 - 100 HG3 LYS 84 + HG3 LYS 84 OK 95 95 - 100 Reference assignment not found: HG3 LYS 84 - HD3 LYS 84 Peak 3277 from cnoeabs.peaks (1.20, 1.37, 27.51 ppm; 2.98 A): 4 out of 8 assignments used, quality = 1.00: * HD2 LYS 84 + HD3 LYS 84 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.3-3.0 2.9=100 HD2 LYS 84 + HG3 LYS 84 OK 95 95 100 100 2.3-3.0 2.9=100 HG2 LYS 84 + HG3 LYS 84 OK 95 95 100 100 1.8-1.8 1.8=100 HB2 LEU 83 - HG3 LYS 84 poor 11 56 20 - 3.8-6.9 HB2 LEU 83 - HD3 LYS 84 far 0 63 0 - 4.8-8.4 HG2 LYS 88 - HD3 LYS 84 far 0 100 0 - 8.3-12.1 HG2 LYS 88 - HG3 LYS 84 far 0 95 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 3278 from cnoeabs.peaks (1.37, 1.37, 27.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 84 + HD3 LYS 84 OK 100 100 - 100 HG3 LYS 84 + HG3 LYS 84 OK 95 95 - 100 Peak 3279 from cnoeabs.peaks (2.69, 1.37, 27.51 ppm; 4.43 A): 2 out of 6 assignments used, quality = 1.00: * HE2 LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 84 + HG3 LYS 84 OK 95 95 100 100 2.3-4.2 3.8=100 HB2 ASP 82 - HG3 LYS 84 far 0 87 0 - 6.6-9.3 HB2 ASN 87 - HD3 LYS 84 far 0 100 0 - 7.1-11.0 HB2 ASN 87 - HG3 LYS 84 far 0 95 0 - 8.0-10.9 HB2 ASP 82 - HD3 LYS 84 far 0 95 0 - 8.0-10.2 Violated in 0 structures by 0.00 A. Peak 3280 from cnoeabs.peaks (2.80, 1.37, 27.51 ppm; 4.13 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 84 + HG3 LYS 84 OK 95 95 100 100 2.3-3.8 3.8=100 HG2 GLN 81 - HG3 LYS 84 poor 17 85 20 - 4.4-8.4 HG2 GLN 81 - HD3 LYS 84 poor 15 93 30 52 3.9-8.7 3.5/9770=29, 3236/3.8=13...(8) Violated in 0 structures by 0.00 A. Peak 3283 from cnoeabs.peaks (3.81, 2.69, 41.89 ppm; 6.00 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 84 + HE2 LYS 84 OK 100 100 100 100 3.8-5.2 3213=100, 3294/1.8=100...(18) HA TRP 80 - HE2 LYS 84 far 7 70 10 - 5.1-9.6 HB2 PHE 79 - HE2 LYS 84 far 0 96 0 - 9.0-13.7 Violated in 0 structures by 0.00 A. Peak 3284 from cnoeabs.peaks (0.84, 2.69, 41.89 ppm; 4.47 A): 3 out of 13 assignments used, quality = 1.00: * HB2 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.6-4.8 5.0=70, ~3296=62...(27) QG2 VAL 25 + HB3 PHE 10 OK 54 54 100 100 2.7-4.5 ~8154=70, 8723/2.5=66...(17) QG2 ILE 11 + HB3 PHE 10 OK 51 52 100 99 5.2-5.7 8060/3.0=74, 8737/4.0=48...(13) QD1 LEU 51 - HB3 PHE 10 poor 5 48 45 23 5.5-8.6 680/8950=14, 8723/2.5=8...(4) QD1 LEU 12 - HB3 PHE 10 far 0 55 0 - 6.5-7.1 QG1 VAL 103 - HB3 PHE 10 far 0 33 0 - 6.5-9.4 QD1 LEU 17 - HE2 LYS 84 far 0 100 0 - 7.2-11.8 QD2 LEU 17 - HE2 LYS 84 far 0 100 0 - 7.9-13.3 QG2 VAL 6 - HB3 PHE 10 far 0 56 0 - 7.9-12.0 QD1 ILE 67 - HB3 PHE 10 far 0 29 0 - 8.2-9.6 QG1 VAL 6 - HB3 PHE 10 far 0 56 0 - 8.4-12.0 QG2 VAL 102 - HB3 PHE 10 far 0 56 0 - 8.8-9.8 QG2 ILE 23 - HE2 LYS 84 far 0 68 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 3285 from cnoeabs.peaks (1.52, 2.69, 41.89 ppm; 5.16 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.9-5.1 5.0=100 HB3 LEU 83 - HE2 LYS 84 far 3 59 5 - 6.5-9.7 HG2 PRO 43 - HE2 LYS 84 far 0 61 0 - 6.8-11.2 HB3 LEU 51 - HB3 PHE 10 far 0 32 0 - 7.7-10.5 QB ALA 73 - HB3 PHE 10 far 0 55 0 - 8.1-8.7 HG LEU 12 - HB3 PHE 10 far 0 54 0 - 8.6-9.1 HB3 LYS 58 - HB3 PHE 10 far 0 31 0 - 8.8-10.1 HD3 LYS 88 - HE2 LYS 84 far 0 100 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 3286 from cnoeabs.peaks (1.21, 2.69, 41.89 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.4-4.2 3.8=100 HD2 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 83 - HE2 LYS 84 far 4 73 5 - 4.9-9.4 HB2 LEU 12 - HB3 PHE 10 far 0 42 0 - 6.1-6.6 Violated in 0 structures by 0.00 A. Peak 3287 from cnoeabs.peaks (1.38, 2.69, 41.89 ppm; 4.11 A): 2 out of 7 assignments used, quality = 1.00: * HG3 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.3-4.2 3.8=100 HD3 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 83 - HE2 LYS 84 far 0 87 0 - 6.3-9.9 HD3 LYS 58 - HB3 PHE 10 far 0 51 0 - 7.5-10.5 QB ALA 64 - HB3 PHE 10 far 0 56 0 - 8.5-9.3 HG LEU 17 - HE2 LYS 84 far 0 99 0 - 9.0-14.3 HB3 LYS 52 - HB3 PHE 10 far 0 47 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 3288 from cnoeabs.peaks (1.20, 2.69, 41.89 ppm; 3.81 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.4-4.2 3.8=100 HB2 LEU 83 - HE2 LYS 84 far 3 63 5 - 4.9-9.4 HB2 LEU 12 - HB3 PHE 10 far 0 47 0 - 6.1-6.6 Violated in 0 structures by 0.00 A. Peak 3289 from cnoeabs.peaks (1.37, 2.69, 41.89 ppm; 4.11 A): 2 out of 7 assignments used, quality = 1.00: * HD3 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.3-4.2 3.8=100 HG LEU 83 - HE2 LYS 84 far 0 92 0 - 6.3-9.9 HD3 LYS 58 - HB3 PHE 10 far 0 54 0 - 7.5-10.5 QB ALA 64 - HB3 PHE 10 far 0 56 0 - 8.5-9.3 HG LEU 17 - HE2 LYS 84 far 0 98 0 - 9.0-14.3 HB3 LYS 52 - HB3 PHE 10 far 0 43 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 3290 from cnoeabs.peaks (2.69, 2.69, 41.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 84 + HE2 LYS 84 OK 100 100 - 100 HB3 PHE 10 + HB3 PHE 10 OK 30 30 - 100 Peak 3291 from cnoeabs.peaks (2.80, 2.69, 41.89 ppm; 2.45 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 84 + HE2 LYS 84 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 10 + HB3 PHE 10 OK 45 45 100 100 1.8-1.8 1.8=100 HG2 GLN 81 - HE2 LYS 84 far 5 93 5 - 3.5-8.1 HD2 ARG 66 - HB3 PHE 10 far 0 56 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 3293 from cnoeabs.peaks (7.66, 2.80, 41.89 ppm; 5.37 A): 2 out of 9 assignments used, quality = 1.00: * H LYS 84 + HE3 LYS 84 OK 100 100 100 100 2.6-6.4 2.9/3294=83...(18) H VAL 69 + HB2 PHE 10 OK 60 61 100 98 4.0-4.8 4.0/8453=84, 4.0/9806=72...(7) HD21 ASN 20 - HE3 LYS 84 far 13 87 15 - 5.8-11.7 HE21 GLN 19 - HE3 LYS 84 far 12 82 15 - 5.2-12.9 H LEU 51 - HE3 LYS 52 far 9 61 15 - 6.6-8.0 H GLU 54 - HE3 LYS 52 far 9 88 10 - 6.7-8.5 HE3 TRP 16 - HE3 LYS 84 far 4 90 5 - 6.4-13.6 QD PHE 79 - HE3 LYS 84 far 0 81 0 - 8.0-12.4 H VAL 69 - HE3 LYS 52 far 0 83 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 3294 from cnoeabs.peaks (3.81, 2.80, 41.89 ppm; 4.56 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 84 + HE3 LYS 84 OK 100 100 100 100 2.3-4.6 3214=81, 3.0/3296=70...(18) HA TRP 80 - HE3 LYS 84 far 3 70 5 - 4.5-9.2 HB2 PHE 79 - HE3 LYS 84 far 0 96 0 - 8.3-13.0 HB3 TRP 16 - HE3 LYS 84 far 0 82 0 - 10.0-15.7 Violated in 7 structures by 0.01 A. Peak 3295 from cnoeabs.peaks (0.84, 2.80, 41.89 ppm; 3.27 A): 2 out of 17 assignments used, quality = 0.98: * HB2 LYS 84 + HE3 LYS 84 OK 97 100 100 97 2.0-4.5 1.8/3296=46, 3.0/3294=32...(26) QG2 VAL 25 + HB2 PHE 10 OK 30 77 40 97 3.8-6.0 2.1/8154=59, ~8950=37...(16) QD1 ILE 67 - HE3 LYS 52 lone 7 61 55 20 4.2-7.2 10468/9418=10...(3) QD1 LEU 51 - HE3 LYS 52 far 0 91 0 - 5.2-9.2 QG2 ILE 11 - HB2 PHE 10 far 0 74 0 - 5.3-5.7 QD1 LEU 51 - HB2 PHE 10 far 0 69 0 - 6.4-9.6 QD1 LEU 12 - HB2 PHE 10 far 0 77 0 - 7.1-7.7 QG2 VAL 6 - HB2 PHE 10 far 0 79 0 - 7.2-11.8 QG1 VAL 103 - HB2 PHE 10 far 0 49 0 - 7.3-10.1 QD1 ILE 67 - HB2 PHE 10 far 0 43 0 - 7.5-9.1 QG2 VAL 25 - HE3 LYS 52 far 0 98 0 - 7.7-9.6 QD1 LEU 12 - HE3 LYS 52 far 0 98 0 - 7.8-10.0 QG1 VAL 6 - HB2 PHE 10 far 0 79 0 - 8.1-11.6 QD1 LEU 17 - HE3 LYS 84 far 0 100 0 - 8.5-11.8 QG2 VAL 102 - HB2 PHE 10 far 0 79 0 - 8.8-9.8 QD2 LEU 17 - HE3 LYS 84 far 0 100 0 - 8.9-12.6 QG2 ILE 23 - HE3 LYS 84 far 0 68 0 - 9.7-12.6 Violated in 2 structures by 0.03 A. Peak 3296 from cnoeabs.peaks (1.52, 2.80, 41.89 ppm; 4.17 A): 1 out of 11 assignments used, quality = 1.00: * HB3 LYS 84 + HE3 LYS 84 OK 100 100 100 100 2.0-4.2 1.8/3295=69, 5.0=57...(26) HB3 LEU 83 - HE3 LYS 84 far 3 59 5 - 4.8-9.4 HB3 LEU 51 - HE3 LYS 52 far 0 67 0 - 5.7-9.0 QB ALA 73 - HE3 LYS 52 far 0 98 0 - 6.4-9.1 HD3 LYS 88 - HE3 LYS 84 far 0 100 0 - 8.2-14.2 QB ALA 73 - HB2 PHE 10 far 0 78 0 - 8.3-9.0 HD2 LYS 88 - HE3 LYS 84 far 0 100 0 - 8.3-14.5 HG2 PRO 43 - HE3 LYS 84 far 0 61 0 - 8.3-13.0 HB3 LEU 51 - HB2 PHE 10 far 0 48 0 - 8.5-11.5 HB3 LYS 58 - HB2 PHE 10 far 0 46 0 - 9.3-10.7 HG LEU 12 - HB2 PHE 10 far 0 76 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 3297 from cnoeabs.peaks (1.21, 2.80, 41.89 ppm; 3.03 A): 3 out of 6 assignments used, quality = 1.00: HD2 LYS 84 + HE3 LYS 84 OK 100 100 100 100 2.4-3.0 3.0=100 * HG2 LYS 84 + HE3 LYS 84 OK 94 100 100 94 2.2-3.8 3.8=52, 3.0/3295=32...(17) HD2 LYS 52 + HE3 LYS 52 OK 59 59 100 100 2.5-3.0 3.0=100 HB2 LEU 83 - HE3 LYS 84 far 4 73 5 - 3.3-8.2 HB2 LEU 12 - HB2 PHE 10 far 0 61 0 - 6.6-7.0 HG2 LYS 88 - HE3 LYS 84 far 0 99 0 - 8.5-12.0 Violated in 0 structures by 0.00 A. Peak 3298 from cnoeabs.peaks (1.38, 2.80, 41.89 ppm; 3.31 A): 3 out of 9 assignments used, quality = 1.00: HD3 LYS 84 + HE3 LYS 84 OK 100 100 100 100 2.4-3.0 3.0=100 * HG3 LYS 84 + HE3 LYS 84 OK 98 100 100 98 2.3-3.8 3.8=68, 3.0/3295=38...(15) HB3 LYS 52 + HE3 LYS 52 OK 85 89 100 96 2.3-4.5 2.9/1588=39, 1.8/1585=39...(14) HG LEU 83 - HE3 LYS 84 far 0 87 0 - 5.0-10.0 QB ALA 64 - HB2 PHE 10 far 0 79 0 - 7.1-8.1 HD3 LYS 58 - HB2 PHE 10 far 0 73 0 - 8.4-11.5 HB2 LYS 88 - HE3 LYS 84 far 0 96 0 - 8.4-13.1 HB3 LYS 52 - HB2 PHE 10 far 0 67 0 - 9.8-13.2 QB ALA 64 - HE3 LYS 52 far 0 99 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 3299 from cnoeabs.peaks (1.20, 2.80, 41.89 ppm; 3.01 A): 2 out of 5 assignments used, quality = 1.00: * HD2 LYS 84 + HE3 LYS 84 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 LYS 84 + HE3 LYS 84 OK 93 100 100 94 2.2-3.8 3.8=51, 3.0/3295=32...(17) HB2 LEU 83 - HE3 LYS 84 far 3 63 5 - 3.3-8.2 HB2 LEU 12 - HB2 PHE 10 far 0 67 0 - 6.6-7.0 HG2 LYS 88 - HE3 LYS 84 far 0 100 0 - 8.5-12.0 Violated in 0 structures by 0.00 A. Peak 3300 from cnoeabs.peaks (1.37, 2.80, 41.89 ppm; 3.31 A): 3 out of 9 assignments used, quality = 1.00: * HD3 LYS 84 + HE3 LYS 84 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 84 + HE3 LYS 84 OK 98 100 100 98 2.3-3.8 3.8=68, 3.0/3295=38...(15) HB3 LYS 52 + HE3 LYS 52 OK 80 84 100 95 2.3-4.5 2.9/1588=39, 1.8/1585=39...(14) HG LEU 83 - HE3 LYS 84 far 0 92 0 - 5.0-10.0 QB ALA 64 - HB2 PHE 10 far 0 79 0 - 7.1-8.1 HD3 LYS 58 - HB2 PHE 10 far 0 76 0 - 8.4-11.5 HB2 LYS 88 - HE3 LYS 84 far 0 92 0 - 8.4-13.1 HB3 LYS 52 - HB2 PHE 10 far 0 63 0 - 9.8-13.2 QB ALA 64 - HE3 LYS 52 far 0 99 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 3301 from cnoeabs.peaks (2.69, 2.80, 41.89 ppm; 2.40 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 84 + HE3 LYS 84 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 10 + HB2 PHE 10 OK 45 45 100 100 1.8-1.8 1.8=100 HB2 ASP 82 - HE3 LYS 84 far 0 95 0 - 6.7-10.8 HB2 ASN 87 - HE3 LYS 84 far 0 100 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 3302 from cnoeabs.peaks (2.80, 2.80, 41.89 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE3 LYS 84 + HE3 LYS 84 OK 100 100 - 100 HE3 LYS 52 + HE3 LYS 52 OK 98 98 - 100 HB2 PHE 10 + HB2 PHE 10 OK 65 65 - 100 Peak 3304 from cnoeabs.peaks (8.77, 4.36, 55.01 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 85 + HA ASN 85 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 3305 from cnoeabs.peaks (4.36, 4.36, 55.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 85 + HA ASN 85 OK 100 100 - 100 Peak 3306 from cnoeabs.peaks (2.90, 4.36, 55.01 ppm; 3.12 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 85 + HA ASN 85 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 88 - HA ASN 85 far 0 96 0 - 9.2-11.1 HE2 LYS 88 - HA ASN 85 far 0 92 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 3307 from cnoeabs.peaks (3.19, 4.36, 55.01 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 85 + HA ASN 85 OK 100 100 100 100 2.3-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3309 from cnoeabs.peaks (7.98, 4.36, 55.01 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 85 + HA ASN 85 OK 100 100 100 100 3.9-4.6 4.4=100 Violated in 2 structures by 0.01 A. Peak 3310 from cnoeabs.peaks (7.56, 4.36, 55.01 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 86 + HA ASN 85 OK 100 100 100 100 3.4-3.5 3.6=100 HD22 ASN 87 - HA ASN 85 lone 0 99 90 1 4.8-5.3 H LEU 83 - HA ASN 85 far 0 65 0 - 7.1-7.4 Violated in 0 structures by 0.00 A. Peak 3311 from cnoeabs.peaks (8.77, 2.90, 37.51 ppm; 3.88 A): 1 out of 1 assignment used, quality = 0.97: * H ASN 85 + HB2 ASN 85 OK 97 100 100 97 2.5-3.7 7473=93, 7491/7493=44 Violated in 0 structures by 0.00 A. Peak 3312 from cnoeabs.peaks (4.36, 2.90, 37.51 ppm; 3.24 A): 2 out of 2 assignments used, quality = 1.00: * HA ASN 85 + HB2 ASN 85 OK 100 100 100 100 2.2-3.0 3.0=100 HA ASN 78 + HB3 ASN 78 OK 65 65 100 100 2.5-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 3313 from cnoeabs.peaks (2.90, 2.90, 37.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 85 + HB2 ASN 85 OK 100 100 - 100 HB3 ASN 78 + HB3 ASN 78 OK 79 79 - 100 Peak 3314 from cnoeabs.peaks (3.19, 2.90, 37.51 ppm; 3.08 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 85 + HB2 ASN 85 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3315 from cnoeabs.peaks (7.21, 2.90, 37.51 ppm; 4.43 A): 1 out of 6 assignments used, quality = 1.00: * HD21 ASN 85 + HB2 ASN 85 OK 100 100 100 100 2.3-4.0 3.5=100 HZ3 TRP 80 - HB3 ASN 78 far 0 78 0 - 7.6-12.1 HZ3 TRP 80 - HB2 ASN 85 far 0 100 0 - 7.8-11.6 HD21 ASN 85 - HB3 ASN 78 far 0 79 0 - 8.4-10.8 HZ PHE 79 - HB3 ASN 78 far 0 42 0 - 8.7-10.6 HZ PHE 79 - HB2 ASN 85 far 0 61 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 3316 from cnoeabs.peaks (7.98, 2.90, 37.51 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: * HD22 ASN 85 + HB2 ASN 85 OK 100 100 100 100 2.1-3.5 3.5=100 H VAL 76 - HB3 ASN 78 far 0 49 0 - 6.4-7.0 HD22 ASN 85 - HB3 ASN 78 far 0 79 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 3317 from cnoeabs.peaks (7.56, 2.90, 37.51 ppm; 3.78 A): 2 out of 6 assignments used, quality = 0.99: * H GLN 86 + HB2 ASN 85 OK 97 100 100 97 2.7-4.3 7493=69, 7494/1.8=63...(8) HD21 ASN 78 + HB3 ASN 78 OK 79 79 100 100 2.7-3.0 3.5=100 H LEU 83 - HB2 ASN 85 far 0 65 0 - 5.7-7.7 H GLU 75 - HB3 ASN 78 far 0 58 0 - 6.3-6.8 HD22 ASN 87 - HB2 ASN 85 far 0 99 0 - 6.4-7.5 H LEU 83 - HB3 ASN 78 far 0 45 0 - 7.5-8.9 Violated in 0 structures by 0.00 A. Peak 3318 from cnoeabs.peaks (8.77, 3.19, 37.51 ppm; 4.83 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 85 + HB3 ASN 85 OK 100 100 100 100 2.9-3.8 4.0=100 H ALA 45 - HB3 ASP 46 poor 8 42 20 - 5.1-7.1 H ILE 23 - HB3 ASP 46 far 0 39 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 3319 from cnoeabs.peaks (4.36, 3.19, 37.51 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 85 + HB3 ASN 85 OK 100 100 100 100 2.3-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3320 from cnoeabs.peaks (2.90, 3.19, 37.51 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 85 + HB3 ASN 85 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 88 - HB3 ASN 85 far 0 92 0 - 9.3-11.6 HE3 LYS 88 - HB3 ASN 85 far 0 96 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 3321 from cnoeabs.peaks (3.19, 3.19, 37.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 85 + HB3 ASN 85 OK 100 100 - 100 HB3 ASP 46 + HB3 ASP 46 OK 60 60 - 100 Peak 3322 from cnoeabs.peaks (7.21, 3.19, 37.51 ppm; 5.85 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 85 + HB3 ASN 85 OK 100 100 100 100 3.4-4.1 3.5=100 HZ3 TRP 80 - HB3 ASN 85 far 0 100 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 3323 from cnoeabs.peaks (7.98, 3.19, 37.51 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 85 + HB3 ASN 85 OK 100 100 100 100 2.1-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 3324 from cnoeabs.peaks (7.56, 3.19, 37.51 ppm; 4.73 A): 2 out of 5 assignments used, quality = 1.00: * H GLN 86 + HB3 ASN 85 OK 100 100 100 100 3.4-4.2 4.4=100 H GLN 49 + HB3 ASP 46 OK 61 68 100 90 2.6-4.8 9367/9373=49...(6) HD22 ASN 87 - HB3 ASN 85 far 5 99 5 - 6.2-7.3 H ARG 44 - HB3 ASP 46 far 0 42 0 - 6.5-9.6 H LEU 83 - HB3 ASN 85 far 0 65 0 - 6.9-8.0 Violated in 0 structures by 0.00 A. Peak 3325 from cnoeabs.peaks (7.56, 4.31, 55.01 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 86 + HA GLN 86 OK 100 100 100 100 2.9-2.9 3.0=100 HD22 ASN 87 - HA GLN 86 far 0 99 0 - 4.9-5.6 H LEU 83 - HA GLN 86 far 0 65 0 - 7.0-7.1 Violated in 0 structures by 0.00 A. Peak 3326 from cnoeabs.peaks (4.31, 4.31, 55.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 86 + HA GLN 86 OK 100 100 - 100 Peak 3327 from cnoeabs.peaks (2.27, 4.31, 55.01 ppm; 2.84 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLN 86 + HA GLN 86 OK 99 100 100 99 2.4-3.0 3.0=89, 3.0/3330=39...(19) HG2 GLN 86 + HA GLN 86 OK 90 92 100 98 2.6-2.8 3353=58, 1.8/3330=55...(19) HG3 GLN 89 - HA GLN 86 far 0 79 0 - 7.5-11.6 HG2 GLN 89 - HA GLN 86 far 0 93 0 - 7.6-10.2 Violated in 0 structures by 0.00 A. Peak 3328 from cnoeabs.peaks (1.83, 4.31, 55.01 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 86 + HA GLN 86 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLN 89 - HA GLN 86 far 0 82 0 - 8.2-11.5 Violated in 0 structures by 0.00 A. Peak 3329 from cnoeabs.peaks (2.29, 4.31, 55.01 ppm; 2.77 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLN 86 + HA GLN 86 OK 97 100 100 97 2.6-2.8 3353=58, 1.8/3330=52...(19) HB2 GLN 86 + HA GLN 86 OK 90 92 100 98 2.4-3.0 3.0=82, 3.0/3330=37...(19) HG2 GLN 89 - HA GLN 86 far 0 59 0 - 7.6-10.2 Violated in 0 structures by 0.00 A. Peak 3330 from cnoeabs.peaks (2.50, 4.31, 55.01 ppm; 3.24 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 86 + HA GLN 86 OK 100 100 100 100 3.1-3.3 3362=88, 1.8/3353=68...(17) HG3 GLN 81 - HA GLN 86 far 0 99 0 - 9.8-12.5 Violated in 13 structures by 0.01 A. Peak 3333 from cnoeabs.peaks (8.09, 4.31, 55.01 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 87 + HA GLN 86 OK 100 100 100 100 3.3-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 3334 from cnoeabs.peaks (7.56, 2.27, 29.86 ppm; 3.38 A): 3 out of 10 assignments used, quality = 1.00: * H GLN 86 + HB2 GLN 86 OK 100 100 100 100 2.7-3.6 7499/1.8=72, 4.0=61...(17) H GLU 75 + HB2 GLU 75 OK 63 64 100 99 2.3-3.6 4.0=62, 7063/3.0=40...(20) H GLU 75 + HB3 GLU 75 OK 63 63 100 99 2.7-3.6 4.0=62, 7063/3.0=40...(20) HD21 ASN 78 - HB3 GLU 75 far 8 84 10 - 4.9-6.2 H LEU 83 - HB2 GLN 86 far 3 65 5 - 4.8-6.4 HD21 ASN 78 - HB2 GLU 75 far 0 85 0 - 5.0-6.4 HD22 ASN 87 - HB2 GLN 86 far 0 99 0 - 6.7-7.1 H ARG 44 - HB2 GLN 19 far 0 69 0 - 8.2-10.5 H ALA 95 - HB2 GLN 86 far 0 88 0 - 9.3-17.0 HD22 ASN 87 - HB2 GLN 19 far 0 98 0 - 10.0-17.1 Violated in 0 structures by 0.00 A. Peak 3335 from cnoeabs.peaks (4.31, 2.27, 29.86 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 86 + HB2 GLN 86 OK 100 100 100 100 2.4-3.0 3.0=100 HA ASN 87 - HB2 GLN 86 far 4 82 5 - 4.7-5.9 HA ASN 87 - HB2 GLN 19 far 0 82 0 - 8.0-14.8 Violated in 0 structures by 0.00 A. Peak 3336 from cnoeabs.peaks (2.27, 2.27, 29.86 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 GLN 86 + HB2 GLN 86 OK 100 100 - 100 HB2 GLN 19 + HB2 GLN 19 OK 100 100 - 100 HB2 GLU 75 + HB2 GLU 75 OK 84 84 - 100 HB3 GLU 75 + HB3 GLU 75 OK 84 84 - 100 Peak 3337 from cnoeabs.peaks (1.83, 2.27, 29.86 ppm; 2.98 A): 1 out of 9 assignments used, quality = 1.00: * HB3 GLN 86 + HB2 GLN 86 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 17 - HB2 GLN 19 far 12 82 15 - 4.2-7.0 HB VAL 76 - HB3 GLU 75 far 0 79 0 - 4.5-6.2 HB VAL 76 - HB2 GLU 75 far 0 79 0 - 4.5-6.5 HB2 GLN 89 - HB2 GLN 86 far 0 82 0 - 7.6-10.4 HB3 LEU 12 - HB2 GLU 75 far 0 57 0 - 7.9-10.4 HB3 LEU 12 - HB3 GLU 75 far 0 57 0 - 8.3-10.5 HB2 GLN 89 - HB2 GLN 19 far 0 82 0 - 8.7-17.5 HB3 GLU 110 - HB2 GLN 19 far 0 100 0 - 9.1-31.2 Violated in 0 structures by 0.00 A. Peak 3338 from cnoeabs.peaks (2.29, 2.27, 29.86 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB2 GLN 86 + HB2 GLN 86 OK 92 92 - 100 HB2 GLN 19 + HB2 GLN 19 OK 88 88 - 100 HB3 GLU 75 + HB3 GLU 75 OK 79 79 - 100 HB2 GLU 75 + HB2 GLU 75 OK 78 78 - 100 Reference assignment not found: HG2 GLN 86 - HB2 GLN 86 Peak 3339 from cnoeabs.peaks (2.50, 2.27, 29.86 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLN 86 + HB2 GLN 86 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 GLN 81 - HB2 GLN 86 far 0 99 0 - 9.3-12.6 HG3 GLN 81 - HB3 GLU 75 far 0 83 0 - 9.3-13.2 HG3 GLN 81 - HB2 GLU 75 far 0 83 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 3340 from cnoeabs.peaks (6.76, 2.27, 29.86 ppm; 5.35 A): 2 out of 5 assignments used, quality = 1.00: * HE21 GLN 86 + HB2 GLN 86 OK 100 100 100 100 3.7-4.5 4.6=100 HD22 ASN 78 + HB3 GLU 75 OK 27 77 35 100 6.4-7.6 10496/3.0=63, ~9986=59...(17) HD22 ASN 78 - HB2 GLU 75 far 12 77 15 - 6.5-7.8 HE21 GLN 89 - HB2 GLN 86 far 0 87 0 - 7.3-11.9 HE21 GLN 89 - HB2 GLN 19 far 0 86 0 - 7.9-18.7 Violated in 0 structures by 0.00 A. Peak 3342 from cnoeabs.peaks (8.09, 2.27, 29.86 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 87 + HB2 GLN 86 OK 100 100 100 100 3.1-4.3 4.6=85, 7525/1.8=79...(10) H ASN 87 - HB2 GLN 19 far 0 100 0 - 8.9-15.2 Violated in 0 structures by 0.00 A. Peak 3343 from cnoeabs.peaks (7.56, 1.83, 29.86 ppm; 3.71 A): 2 out of 4 assignments used, quality = 1.00: * H GLN 86 + HB3 GLN 86 OK 100 100 100 100 2.5-3.6 7499=100, 7501/3.0=62...(17) H LEU 83 + HB3 GLN 86 OK 58 65 95 93 4.6-6.3 3.0/10025=41...(13) HD22 ASN 87 - HB3 GLN 86 far 0 99 0 - 6.8-7.3 H ALA 95 - HB3 GLN 86 far 0 88 0 - 9.1-16.5 Violated in 0 structures by 0.00 A. Peak 3344 from cnoeabs.peaks (4.31, 1.83, 29.86 ppm; 3.58 A): 2 out of 2 assignments used, quality = 1.00: * HA GLN 86 + HB3 GLN 86 OK 100 100 100 100 2.4-3.0 3.0=100 HA ASN 87 + HB3 GLN 86 OK 64 82 85 92 4.8-5.8 2.9/7525=43, ~3342=28...(13) Violated in 0 structures by 0.00 A. Peak 3345 from cnoeabs.peaks (2.27, 1.83, 29.86 ppm; 2.86 A): 2 out of 6 assignments used, quality = 1.00: * HB2 GLN 86 + HB3 GLN 86 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 86 + HB3 GLN 86 OK 91 92 100 99 2.4-3.0 3.0=91, 3353/3.0=35...(19) HG2 GLN 89 - HB3 GLN 86 far 0 93 0 - 5.7-9.0 HG3 GLN 89 - HB3 GLN 86 far 0 79 0 - 5.7-10.0 HB2 GLN 19 - HB3 GLU 110 far 0 99 0 - 9.1-31.2 HG3 GLU 94 - HB3 GLN 86 far 0 98 0 - 9.2-18.1 Violated in 0 structures by 0.00 A. Peak 3346 from cnoeabs.peaks (1.83, 1.83, 29.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 86 + HB3 GLN 86 OK 100 100 - 100 HB3 GLU 110 + HB3 GLU 110 OK 99 99 - 100 Peak 3347 from cnoeabs.peaks (2.29, 1.83, 29.86 ppm; 2.84 A): 2 out of 6 assignments used, quality = 1.00: * HG2 GLN 86 + HB3 GLN 86 OK 99 100 100 99 2.4-3.0 3.0=89, 3353/3.0=38...(20) HB2 GLN 86 + HB3 GLN 86 OK 92 92 100 100 1.8-1.8 1.8=100 HG2 GLN 89 - HB3 GLN 86 far 0 59 0 - 5.7-9.0 HB2 GLN 19 - HB3 GLU 110 far 0 86 0 - 9.1-31.2 HB2 ASP 26 - HB3 GLU 110 far 0 64 0 - 9.1-26.9 HG3 GLU 94 - HB3 GLN 86 far 0 73 0 - 9.2-18.1 Violated in 0 structures by 0.00 A. Peak 3348 from cnoeabs.peaks (2.50, 1.83, 29.86 ppm; 3.65 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLN 86 + HB3 GLN 86 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 TYR 39 - HB3 GLU 110 far 0 99 0 - 6.3-24.2 HE3 LYS 13 - HB3 GLU 110 far 0 89 0 - 7.6-23.3 HG3 GLN 81 - HB3 GLN 86 far 0 99 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 3351 from cnoeabs.peaks (8.09, 1.83, 29.86 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 87 + HB3 GLN 86 OK 100 100 100 100 3.1-4.2 4.6=100 H LEU 109 - HB3 GLU 110 far 3 66 5 - 5.5-7.2 Violated in 0 structures by 0.00 A. Peak 3352 from cnoeabs.peaks (7.56, 2.29, 34.08 ppm; 3.69 A): 1 out of 10 assignments used, quality = 1.00: * H GLN 86 + HG2 GLN 86 OK 100 100 100 100 3.1-3.4 7501/1.8=80, 3.0/3353=63...(17) H ALA 95 - HG2 GLN 96 far 7 71 10 - 4.8-6.6 H LEU 83 - HG2 GLN 89 far 2 31 5 - 5.1-11.4 H LEU 83 - HG2 GLN 86 far 0 65 0 - 5.5-6.1 H GLN 86 - HG2 GLN 89 far 0 59 0 - 5.8-10.6 H GLU 75 - HG2 GLN 72 far 0 55 0 - 5.9-6.4 HD22 ASN 87 - HG2 GLN 89 far 0 55 0 - 6.5-11.4 HD22 ASN 87 - HG2 GLN 86 far 0 99 0 - 7.5-8.2 H ASN 68 - HG2 GLN 72 far 0 45 0 - 7.8-8.4 H ALA 95 - HG2 GLN 89 far 0 46 0 - 7.9-14.8 Violated in 0 structures by 0.00 A. Peak 3353 from cnoeabs.peaks (4.31, 2.29, 34.08 ppm; 3.31 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 86 + HG2 GLN 86 OK 100 100 100 100 2.6-2.8 3330/1.8=73, 4.1=52...(20) HA ASN 87 - HG2 GLN 89 poor 12 42 30 - 2.9-8.2 HA ASN 87 - HG2 GLN 86 far 0 82 0 - 7.1-7.2 HA GLN 86 - HG2 GLN 89 far 0 59 0 - 7.6-10.2 Violated in 0 structures by 0.00 A. Peak 3354 from cnoeabs.peaks (2.27, 2.29, 34.08 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 GLN 86 + HG2 GLN 86 OK 92 92 - 100 HG2 GLN 96 + HG2 GLN 96 OK 87 87 - 100 HG2 GLN 72 + HG2 GLN 72 OK 52 52 - 100 HG2 GLN 89 + HG2 GLN 89 OK 50 50 - 100 Reference assignment not found: HB2 GLN 86 - HG2 GLN 86 Peak 3355 from cnoeabs.peaks (1.83, 2.29, 34.08 ppm; 3.10 A): 3 out of 12 assignments used, quality = 1.00: * HB3 GLN 86 + HG2 GLN 86 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLN 89 + HG2 GLN 89 OK 42 42 100 100 2.2-3.0 3.0=100 HB3 LEU 12 + HG2 GLN 72 OK 41 49 95 88 2.0-5.3 3.1/8775=24, 3.1/8076=20...(23) HB VAL 76 - HG2 GLN 72 far 0 69 0 - 5.3-7.1 HB3 GLN 86 - HG2 GLN 89 far 0 59 0 - 5.7-9.0 HB VAL 103 - HG2 GLN 96 far 0 47 0 - 6.4-15.7 HB VAL 103 - HG2 GLN 72 far 0 39 0 - 7.2-11.0 HB2 LEU 17 - HG2 GLN 89 far 0 42 0 - 7.6-16.7 HB VAL 76 - HG2 GLN 96 far 0 81 0 - 9.4-15.9 HB ILE 67 - HG2 GLN 72 far 0 63 0 - 9.5-10.4 HB2 GLN 89 - HG2 GLN 86 far 0 82 0 - 9.5-12.5 HB3 LEU 12 - HG2 GLN 96 far 0 59 0 - 9.9-17.1 Violated in 0 structures by 0.00 A. Peak 3356 from cnoeabs.peaks (2.29, 2.29, 34.08 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 GLN 86 + HG2 GLN 86 OK 100 100 - 100 HG2 GLN 96 + HG2 GLN 96 OK 75 75 - 100 HG2 GLN 72 + HG2 GLN 72 OK 72 72 - 100 HG2 GLN 89 + HG2 GLN 89 OK 28 28 - 100 Peak 3357 from cnoeabs.peaks (2.50, 2.29, 34.08 ppm; 2.61 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLN 86 + HG2 GLN 86 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 86 - HG2 GLN 89 far 0 59 0 - 6.9-11.1 HE3 LYS 13 - HG2 GLN 96 far 0 74 0 - 7.7-18.5 HG3 GLN 81 - HG2 GLN 89 far 0 57 0 - 8.8-17.2 HG3 GLN 81 - HG2 GLN 86 far 0 99 0 - 9.0-11.1 HE3 LYS 13 - HG2 GLN 72 far 0 62 0 - 9.1-13.0 Violated in 0 structures by 0.00 A. Peak 3358 from cnoeabs.peaks (6.76, 2.29, 34.08 ppm; 4.29 A): 2 out of 4 assignments used, quality = 1.00: * HE21 GLN 86 + HG2 GLN 86 OK 100 100 100 100 4.0-4.1 3.5=100 HE21 GLN 89 + HG2 GLN 89 OK 45 45 100 100 2.1-3.6 3.5=100 HE21 GLN 86 - HG2 GLN 89 far 0 59 0 - 7.5-11.4 HE21 GLN 89 - HG2 GLN 86 far 0 87 0 - 8.3-14.0 Violated in 0 structures by 0.00 A. Peak 3359 from cnoeabs.peaks (7.27, 2.29, 34.08 ppm; 3.64 A): 2 out of 19 assignments used, quality = 1.00: * HE22 GLN 86 + HG2 GLN 86 OK 100 100 100 100 3.3-3.6 3.5=100 QE PHE 104 + HG2 GLN 96 OK 28 46 65 94 3.5-8.7 10965/1.8=38...(12) H PHE 99 - HG2 GLN 96 far 4 80 5 - 4.9-8.3 HE3 TRP 80 - HG2 GLN 89 far 2 39 5 - 5.1-15.6 QD PHE 99 - HG2 GLN 72 far 0 52 0 - 5.7-7.2 QE PHE 79 - HG2 GLN 86 far 0 70 0 - 6.0-8.0 HE22 GLN 86 - HG2 GLN 89 far 0 59 0 - 6.2-11.0 HZ PHE 79 - HG2 GLN 89 far 0 46 0 - 6.2-14.3 QE PHE 104 - HG2 GLN 72 far 0 37 0 - 6.6-9.0 QE PHE 79 - HG2 GLN 89 far 0 34 0 - 6.8-12.6 QD PHE 99 - HG2 GLN 96 far 0 62 0 - 6.9-9.7 HZ PHE 79 - HG2 GLN 86 far 0 88 0 - 7.0-9.9 H ASN 20 - HG2 GLN 89 far 0 28 0 - 7.1-16.4 HZ PHE 79 - HG2 GLN 96 far 0 71 0 - 7.7-15.2 QE PHE 79 - HG2 GLN 96 far 0 54 0 - 7.7-13.0 QE PHE 104 - HG2 GLN 89 far 0 28 0 - 7.9-13.1 H PHE 99 - HG2 GLN 72 far 0 68 0 - 9.5-10.4 QD PHE 99 - HG2 GLN 89 far 0 39 0 - 9.6-15.2 HE3 TRP 80 - HG2 GLN 86 far 0 79 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 3360 from cnoeabs.peaks (8.09, 2.29, 34.08 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 87 + HG2 GLN 86 OK 100 100 100 100 5.0-5.1 4.9=79, 3369/1.8=77...(9) H ASN 87 - HG2 GLN 89 lone 3 59 35 16 4.4-8.8 7549/10069=12, 7524=2 Violated in 20 structures by 0.53 A. Peak 3361 from cnoeabs.peaks (7.56, 2.50, 34.08 ppm; 3.71 A): 2 out of 8 assignments used, quality = 1.00: * H GLN 86 + HG3 GLN 86 OK 100 100 100 100 1.9-2.2 7501=100, 3352/1.8=74...(16) H LEU 83 + HG3 GLN 86 OK 61 65 100 93 3.9-4.5 7506/7511=56...(13) H LEU 83 - HG3 GLN 81 far 0 59 0 - 5.7-7.4 HD21 ASN 78 - HG3 GLN 81 far 0 96 0 - 6.6-10.0 H GLN 86 - HG3 GLN 81 far 0 96 0 - 7.2-9.8 HD22 ASN 87 - HG3 GLN 86 far 0 99 0 - 7.6-7.9 H GLU 75 - HG3 GLN 81 far 0 76 0 - 9.5-13.4 H ALA 95 - HG3 GLN 86 far 0 88 0 - 10.0-18.3 Violated in 0 structures by 0.00 A. Peak 3362 from cnoeabs.peaks (4.31, 2.50, 34.08 ppm; 3.38 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 86 + HG3 GLN 86 OK 100 100 100 100 3.1-3.3 3330=100, 3353/1.8=73...(17) HA ASN 87 - HG3 GLN 86 far 0 82 0 - 6.3-6.7 HA GLN 86 - HG3 GLN 81 far 0 96 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 3363 from cnoeabs.peaks (2.27, 2.50, 34.08 ppm; 2.66 A): 2 out of 10 assignments used, quality = 1.00: * HB2 GLN 86 + HG3 GLN 86 OK 97 100 100 97 2.5-3.0 3.0=73, 3.0/3330=34...(15) HG2 GLN 86 + HG3 GLN 86 OK 92 92 100 100 1.8-1.8 1.8=100 HG3 GLN 89 - HG3 GLN 86 far 0 79 0 - 6.9-12.4 HG2 GLN 89 - HG3 GLN 86 far 0 93 0 - 6.9-11.1 HG3 GLN 89 - HG3 GLN 81 far 0 72 0 - 8.4-18.2 HG2 GLN 89 - HG3 GLN 81 far 0 87 0 - 8.8-17.2 HG2 GLN 86 - HG3 GLN 81 far 0 85 0 - 9.0-11.1 HB2 GLN 86 - HG3 GLN 81 far 0 96 0 - 9.3-12.6 HB3 GLU 75 - HG3 GLN 81 far 0 96 0 - 9.3-13.2 HB2 GLU 75 - HG3 GLN 81 far 0 96 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 3364 from cnoeabs.peaks (1.83, 2.50, 34.08 ppm; 3.47 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLN 86 + HG3 GLN 86 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLN 89 - HG3 GLN 86 far 0 82 0 - 8.4-11.9 HB3 GLN 86 - HG3 GLN 81 far 0 96 0 - 9.2-11.4 HB VAL 76 - HG3 GLN 81 far 0 91 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 3365 from cnoeabs.peaks (2.29, 2.50, 34.08 ppm; 2.49 A): 2 out of 8 assignments used, quality = 1.00: * HG2 GLN 86 + HG3 GLN 86 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 86 + HG3 GLN 86 OK 85 92 100 93 2.5-3.0 3.0=60, 3.0/3330=29...(15) HG2 GLN 89 - HG3 GLN 86 far 0 59 0 - 6.9-11.1 HG2 GLN 89 - HG3 GLN 81 far 0 54 0 - 8.8-17.2 HG2 GLN 86 - HG3 GLN 81 far 0 96 0 - 9.0-11.1 HB2 GLN 86 - HG3 GLN 81 far 0 85 0 - 9.3-12.6 HB3 GLU 75 - HG3 GLN 81 far 0 91 0 - 9.3-13.2 HB2 GLU 75 - HG3 GLN 81 far 0 91 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 3366 from cnoeabs.peaks (2.50, 2.50, 34.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 86 + HG3 GLN 86 OK 100 100 - 100 HG3 GLN 81 + HG3 GLN 81 OK 95 95 - 100 Peak 3367 from cnoeabs.peaks (6.76, 2.50, 34.08 ppm; 4.15 A): 1 out of 5 assignments used, quality = 1.00: * HE21 GLN 86 + HG3 GLN 86 OK 100 100 100 100 3.4-3.6 3.5=100 HD22 ASN 78 - HG3 GLN 81 far 0 90 0 - 6.6-9.9 HE21 GLN 89 - HG3 GLN 86 far 0 87 0 - 7.1-13.5 HE21 GLN 89 - HG3 GLN 81 far 0 80 0 - 8.1-19.3 HE21 GLN 86 - HG3 GLN 81 far 0 96 0 - 8.2-10.1 Violated in 0 structures by 0.00 A. Peak 3368 from cnoeabs.peaks (7.27, 2.50, 34.08 ppm; 3.49 A): 1 out of 9 assignments used, quality = 1.00: * HE22 GLN 86 + HG3 GLN 86 OK 100 100 100 100 2.1-2.6 7519=100, 1.7/7511=79...(14) HE3 TRP 80 - HG3 GLN 81 poor 17 72 45 51 3.7-8.1 10659/3.7=16...(6) HH2 TRP 42 - HG3 GLN 81 far 0 96 0 - 5.3-10.1 QE PHE 79 - HG3 GLN 86 far 0 70 0 - 5.6-7.4 HZ PHE 79 - HG3 GLN 86 far 0 88 0 - 6.5-9.0 HE22 GLN 86 - HG3 GLN 81 far 0 96 0 - 7.2-9.3 HE3 TRP 80 - HG3 GLN 86 far 0 79 0 - 8.3-10.6 QE PHE 79 - HG3 GLN 81 far 0 63 0 - 8.5-10.4 H ASN 20 - HG3 GLN 81 far 0 54 0 - 8.8-15.0 Violated in 0 structures by 0.00 A. Peak 3369 from cnoeabs.peaks (8.09, 2.50, 34.08 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 87 + HG3 GLN 86 OK 100 100 100 100 4.1-4.5 4.9=81, 7504/7501=80...(11) H ASN 87 - HG3 GLN 81 far 0 96 0 - 8.8-11.4 Violated in 0 structures by 0.00 A. Peak 3370 from cnoeabs.peaks (8.09, 4.28, 53.92 ppm; 2.75 A): 1 out of 1 assignment used, quality = 0.98: * H ASN 87 + HA ASN 87 OK 98 100 100 98 2.3-2.3 2.9=83, 3377/3372=36...(14) Violated in 0 structures by 0.00 A. Peak 3371 from cnoeabs.peaks (4.28, 4.28, 53.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 87 + HA ASN 87 OK 100 100 - 100 Peak 3372 from cnoeabs.peaks (2.69, 4.28, 53.92 ppm; 2.99 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 87 + HA ASN 87 OK 100 100 100 100 2.9-2.9 3.0=100 HE2 LYS 84 - HA ASN 87 far 0 100 0 - 7.6-10.0 HB2 ASP 82 - HA ASN 87 far 0 98 0 - 8.6-11.0 Violated in 0 structures by 0.00 A. Peak 3373 from cnoeabs.peaks (3.11, 4.28, 53.92 ppm; 3.02 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 87 + HA ASN 87 OK 100 100 100 100 2.8-2.8 3.0=100 HB2 TRP 16 - HA ASN 87 far 0 84 0 - 8.9-14.6 Violated in 0 structures by 0.00 A. Peak 3375 from cnoeabs.peaks (7.55, 4.28, 53.92 ppm; 4.02 A): 2 out of 3 assignments used, quality = 1.00: * HD22 ASN 87 + HA ASN 87 OK 100 100 100 100 3.7-4.1 4.4=76, 7546/3385=74...(7) H GLN 86 + HA ASN 87 OK 91 99 100 93 4.7-4.8 7504/3370=78...(6) H LEU 83 - HA ASN 87 far 0 85 0 - 7.1-8.4 Violated in 0 structures by 0.00 A. Peak 3376 from cnoeabs.peaks (8.04, 4.28, 53.92 ppm; 2.88 A): 1 out of 1 assignment used, quality = 0.95: * H LYS 88 + HA ASN 87 OK 95 100 100 95 3.0-3.2 3.6=53, 7549/2.9=51...(9) Violated in 20 structures by 0.23 A. Peak 3377 from cnoeabs.peaks (8.09, 2.69, 36.95 ppm; 3.25 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 87 + HB2 ASN 87 OK 100 100 100 100 3.1-3.2 7531=87, 3384/1.8=65...(8) Violated in 0 structures by 0.00 A. Peak 3378 from cnoeabs.peaks (4.28, 2.69, 36.95 ppm; 2.79 A): 2 out of 2 assignments used, quality = 1.00: * HA ASN 87 + HB2 ASN 87 OK 99 100 100 99 2.9-2.9 3372=81, 3385/1.8=61...(13) HA GLN 86 + HB2 ASN 87 OK 42 82 100 51 3.9-4.1 3.6/3377=30...(6) Violated in 20 structures by 0.03 A. Peak 3379 from cnoeabs.peaks (2.69, 2.69, 36.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 87 + HB2 ASN 87 OK 100 100 - 100 Peak 3380 from cnoeabs.peaks (3.11, 2.69, 36.95 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 87 + HB2 ASN 87 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3381 from cnoeabs.peaks (6.82, 2.69, 36.95 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 87 + HB2 ASN 87 OK 100 100 100 100 3.4-3.4 3.5=100 Violated in 0 structures by 0.00 A. Peak 3382 from cnoeabs.peaks (7.55, 2.69, 36.95 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * HD22 ASN 87 + HB2 ASN 87 OK 100 100 100 100 2.1-2.1 7545=100, 7546/1.8=76...(7) H GLN 86 - HB2 ASN 87 far 0 99 0 - 5.0-5.2 H LEU 83 - HB2 ASN 87 far 0 85 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 3383 from cnoeabs.peaks (8.04, 2.69, 36.95 ppm; 3.44 A): 1 out of 1 assignment used, quality = 0.98: * H LYS 88 + HB2 ASN 87 OK 98 100 100 98 3.9-4.2 3390/1.8=66...(8) Violated in 20 structures by 0.61 A. Peak 3384 from cnoeabs.peaks (8.09, 3.11, 36.95 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 87 + HB3 ASN 87 OK 100 100 100 100 4.0-4.1 7532=87, 3377/1.8=76...(9) Violated in 20 structures by 0.62 A. Peak 3385 from cnoeabs.peaks (4.28, 3.11, 36.95 ppm; 2.94 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 87 + HB3 ASN 87 OK 100 100 100 100 2.8-2.8 3.0=95, 3372/1.8=66...(14) HA GLN 86 - HB3 ASN 87 far 0 82 0 - 5.3-5.4 HA VAL 102 - HB3 ASN 71 far 0 58 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 3386 from cnoeabs.peaks (2.69, 3.11, 36.95 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 87 + HB3 ASN 87 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3387 from cnoeabs.peaks (3.11, 3.11, 36.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 87 + HB3 ASN 87 OK 100 100 - 100 HB3 ASN 71 + HB3 ASN 71 OK 98 98 - 100 Peak 3388 from cnoeabs.peaks (6.82, 3.11, 36.95 ppm; 3.67 A): 2 out of 2 assignments used, quality = 1.00: * HD21 ASN 87 + HB3 ASN 87 OK 100 100 100 100 3.9-4.0 3.5=100 HD21 ASN 71 + HB3 ASN 71 OK 91 91 100 100 3.5-4.0 3.5=100 Violated in 0 structures by 0.00 A. Peak 3389 from cnoeabs.peaks (7.55, 3.11, 36.95 ppm; 3.53 A): 1 out of 5 assignments used, quality = 1.00: * HD22 ASN 87 + HB3 ASN 87 OK 100 100 100 100 3.1-3.3 3.5=100 H GLU 75 - HB3 ASN 71 far 0 92 0 - 5.7-7.0 H GLN 86 - HB3 ASN 87 far 0 99 0 - 6.2-6.3 H LEU 83 - HB3 ASN 87 far 0 85 0 - 9.3-10.2 HD21 ASN 78 - HB3 ASN 71 far 0 93 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 3390 from cnoeabs.peaks (8.04, 3.11, 36.95 ppm; 3.63 A): 1 out of 1 assignment used, quality = 0.99: * H LYS 88 + HB3 ASN 87 OK 99 100 100 99 3.9-4.2 3383/1.8=78...(7) Violated in 20 structures by 0.43 A. Peak 3391 from cnoeabs.peaks (8.04, 4.50, 54.47 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 88 + HA LYS 88 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3392 from cnoeabs.peaks (4.50, 4.50, 54.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 88 + HA LYS 88 OK 100 100 - 100 Peak 3393 from cnoeabs.peaks (1.39, 4.50, 54.47 ppm; 3.46 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 88 + HA LYS 88 OK 100 100 100 100 2.3-2.5 3.0=100 HD3 LYS 84 - HA LYS 88 far 0 92 0 - 8.9-12.9 HG3 LYS 84 - HA LYS 88 far 0 96 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 3394 from cnoeabs.peaks (1.69, 4.50, 54.47 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 88 + HA LYS 88 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3395 from cnoeabs.peaks (1.20, 4.50, 54.47 ppm; 3.49 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 88 + HA LYS 88 OK 100 100 100 100 2.8-3.7 3425=98, 1.8/3396=70...(33) HG2 LYS 84 - HA LYS 88 far 0 99 0 - 9.1-12.0 HD2 LYS 84 - HA LYS 88 far 0 100 0 - 9.7-13.1 Violated in 2 structures by 0.01 A. Peak 3396 from cnoeabs.peaks (1.32, 4.50, 54.47 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 88 + HA LYS 88 OK 100 100 100 100 2.3-3.8 3436=93, 1.8/3395=74...(31) HG LEU 83 - HA LYS 88 far 0 77 0 - 6.9-8.3 QB ALA 93 - HA LYS 88 far 0 99 0 - 7.9-14.0 HB3 LYS 98 - HA LYS 88 far 0 99 0 - 10.0-13.2 Violated in 8 structures by 0.10 A. Peak 3397 from cnoeabs.peaks (1.52, 4.50, 54.47 ppm; 4.08 A): 3 out of 4 assignments used, quality = 1.00: * HD2 LYS 88 + HA LYS 88 OK 100 100 100 100 2.6-5.5 3.0/3395=71, 3.0/3396=70...(40) HD3 LYS 88 + HA LYS 88 OK 100 100 100 100 3.0-4.7 3.0/3395=71, 3.0/3396=70...(40) HB3 LEU 83 + HA LYS 88 OK 55 65 85 100 4.2-6.7 3.1/10071=57, ~11176=31...(20) HB3 LYS 84 - HA LYS 88 far 0 100 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 3398 from cnoeabs.peaks (1.52, 4.50, 54.47 ppm; 4.08 A): 3 out of 4 assignments used, quality = 1.00: HD2 LYS 88 + HA LYS 88 OK 100 100 100 100 2.6-5.5 3.0/3395=71, 3.0/3396=70...(40) * HD3 LYS 88 + HA LYS 88 OK 100 100 100 100 3.0-4.7 3.0/3395=71, 3.0/3396=70...(40) HB3 LEU 83 + HA LYS 88 OK 55 65 85 100 4.2-6.7 3.1/10071=57, ~11176=31...(20) HB3 LYS 84 - HA LYS 88 far 0 100 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 3399 from cnoeabs.peaks (2.88, 4.50, 54.47 ppm; 6.00 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 88 + HA LYS 88 OK 100 100 100 100 3.9-5.4 5.8=100 HE3 LYS 88 + HA LYS 88 OK 100 100 100 100 3.9-6.0 5.8=100 HB2 ASN 85 - HA LYS 88 far 0 92 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 3400 from cnoeabs.peaks (2.88, 4.50, 54.47 ppm; 6.00 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 88 + HA LYS 88 OK 100 100 100 100 3.9-6.0 5.8=100 HE2 LYS 88 + HA LYS 88 OK 100 100 100 100 3.9-5.4 5.8=100 HB2 ASN 85 - HA LYS 88 far 0 96 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 3401 from cnoeabs.peaks (8.32, 4.50, 54.47 ppm; 3.37 A): 1 out of 1 assignment used, quality = 0.99: * H GLN 89 + HA LYS 88 OK 99 100 100 99 2.4-3.6 3.6=84, 7569/3.0=42...(17) Violated in 8 structures by 0.06 A. Peak 3402 from cnoeabs.peaks (8.04, 1.39, 35.33 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 88 + HB2 LYS 88 OK 100 100 100 100 3.3-3.6 7556=100, 3413/1.8=81...(20) Violated in 0 structures by 0.00 A. Peak 3403 from cnoeabs.peaks (4.50, 1.39, 35.33 ppm; 3.68 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 88 + HB2 LYS 88 OK 100 100 100 100 2.3-2.5 3.0=100 HA GLN 89 + HB2 LYS 88 OK 88 100 90 97 4.1-5.5 3414/1.8=37, ~7569=32...(18) Violated in 0 structures by 0.00 A. Peak 3404 from cnoeabs.peaks (1.39, 1.39, 35.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 88 + HB2 LYS 88 OK 100 100 - 100 Peak 3405 from cnoeabs.peaks (1.69, 1.39, 35.33 ppm; 2.81 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 88 + HB2 LYS 88 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 96 - HB2 LYS 88 far 0 70 0 - 8.8-15.9 Violated in 0 structures by 0.00 A. Peak 3406 from cnoeabs.peaks (1.20, 1.39, 35.33 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 88 + HB2 LYS 88 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 LYS 84 - HB2 LYS 88 far 0 99 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 3407 from cnoeabs.peaks (1.32, 1.39, 35.33 ppm; 3.14 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 88 + HB2 LYS 88 OK 100 100 100 100 2.3-2.7 3.0=100 HG LEU 83 - HB2 LYS 88 far 0 77 0 - 5.4-7.2 QB ALA 93 - HB2 LYS 88 far 0 99 0 - 7.6-13.0 HB3 LYS 98 - HB2 LYS 88 far 0 99 0 - 7.6-11.6 Violated in 0 structures by 0.00 A. Peak 3408 from cnoeabs.peaks (1.52, 1.39, 35.33 ppm; 3.58 A): 3 out of 4 assignments used, quality = 1.00: HD3 LYS 88 + HB2 LYS 88 OK 100 100 100 100 2.0-3.4 3.7=89, 3.0/3437=73...(51) * HD2 LYS 88 + HB2 LYS 88 OK 100 100 100 100 2.1-3.9 3.7=89, 3.0/3437=73...(51) HB3 LEU 83 + HB2 LYS 88 OK 52 65 80 100 3.5-5.8 3.1/10072=55...(27) HB3 LYS 84 - HB2 LYS 88 far 0 100 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 3409 from cnoeabs.peaks (1.52, 1.39, 35.33 ppm; 3.58 A): 3 out of 4 assignments used, quality = 1.00: * HD3 LYS 88 + HB2 LYS 88 OK 100 100 100 100 2.0-3.4 3.7=89, 3.0/3437=73...(51) HD2 LYS 88 + HB2 LYS 88 OK 100 100 100 100 2.1-3.9 3.7=89, 3.0/3437=73...(51) HB3 LEU 83 + HB2 LYS 88 OK 52 65 80 100 3.5-5.8 3.1/10072=55...(27) HB3 LYS 84 - HB2 LYS 88 far 0 100 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 3410 from cnoeabs.peaks (2.88, 1.39, 35.33 ppm; 5.08 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 88 + HB2 LYS 88 OK 100 100 100 100 2.4-4.5 4.8=100 HE3 LYS 88 + HB2 LYS 88 OK 100 100 100 100 2.0-4.1 4.8=100 HB2 ASN 85 - HB2 LYS 88 far 0 92 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 3411 from cnoeabs.peaks (2.88, 1.39, 35.33 ppm; 5.08 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 88 + HB2 LYS 88 OK 100 100 100 100 2.0-4.1 4.8=100 HE2 LYS 88 + HB2 LYS 88 OK 100 100 100 100 2.4-4.5 4.8=100 HB2 ASN 85 - HB2 LYS 88 far 0 96 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 3412 from cnoeabs.peaks (8.32, 1.39, 35.33 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 89 + HB2 LYS 88 OK 100 100 100 100 1.9-4.3 4.4=100 Violated in 0 structures by 0.00 A. Peak 3413 from cnoeabs.peaks (8.04, 1.69, 35.33 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 88 + HB3 LYS 88 OK 100 100 100 100 2.4-3.6 7557=85, 7556/1.8=74...(22) H GLN 50 - HB VAL 25 far 0 93 0 - 8.4-10.2 Violated in 1 structures by 0.00 A. Peak 3414 from cnoeabs.peaks (4.50, 1.69, 35.33 ppm; 3.28 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 88 + HB3 LYS 88 OK 100 100 100 100 2.6-3.0 3.0=100 HA GLN 89 + HB3 LYS 88 OK 81 100 90 90 4.0-5.3 2.9/7569=40, 3403/1.8=28...(15) HA TYR 39 - HB VAL 25 far 0 74 0 - 6.3-8.4 HA GLN 19 - HB3 LYS 88 far 0 100 0 - 9.0-14.7 Violated in 0 structures by 0.00 A. Peak 3415 from cnoeabs.peaks (1.39, 1.69, 35.33 ppm; 2.65 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LYS 88 + HB3 LYS 88 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 70 - HB VAL 25 far 0 56 0 - 6.4-8.9 HG13 ILE 11 - HB VAL 25 far 0 65 0 - 6.4-7.5 QB ALA 47 - HB VAL 25 far 0 56 0 - 6.8-8.7 HD3 LYS 84 - HB3 LYS 88 far 0 92 0 - 7.3-11.5 HD3 LYS 58 - HB VAL 25 far 0 67 0 - 7.4-10.3 HG3 LYS 84 - HB3 LYS 88 far 0 96 0 - 7.6-10.9 HB3 LYS 52 - HB VAL 25 far 0 93 0 - 7.6-10.1 Violated in 0 structures by 0.00 A. Peak 3416 from cnoeabs.peaks (1.69, 1.69, 35.33 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 88 + HB3 LYS 88 OK 100 100 - 100 HB VAL 25 + HB VAL 25 OK 84 84 - 100 Peak 3417 from cnoeabs.peaks (1.20, 1.69, 35.33 ppm; 3.09 A): 1 out of 6 assignments used, quality = 1.00: * HG2 LYS 88 + HB3 LYS 88 OK 100 100 100 100 2.3-2.7 3.0=100 HB2 LEU 12 - HB VAL 25 far 0 86 0 - 4.9-6.6 HG2 LYS 84 - HB3 LYS 88 far 0 99 0 - 7.5-10.5 HG13 ILE 23 - HB VAL 25 far 0 63 0 - 8.0-9.5 HD2 LYS 84 - HB3 LYS 88 far 0 100 0 - 9.0-11.7 HD3 LYS 52 - HB VAL 25 far 0 51 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 3418 from cnoeabs.peaks (1.32, 1.69, 35.33 ppm; 2.96 A): 2 out of 6 assignments used, quality = 1.00: * HG3 LYS 88 + HB3 LYS 88 OK 99 100 100 99 2.3-3.0 3.0=99 HG LEU 83 + HB3 LYS 88 OK 41 77 55 96 4.1-6.1 2.1/10565=58, ~10072=29...(24) HB2 LYS 13 - HB VAL 25 far 0 89 0 - 6.3-8.0 HB3 LYS 98 - HB3 LYS 88 far 0 99 0 - 8.0-10.8 QB ALA 93 - HB3 LYS 88 far 0 99 0 - 8.1-14.0 HG2 ARG 66 - HB VAL 25 far 0 67 0 - 9.7-10.5 Violated in 6 structures by 0.00 A. Peak 3419 from cnoeabs.peaks (1.52, 1.69, 35.33 ppm; 3.19 A): 3 out of 8 assignments used, quality = 1.00: HD3 LYS 88 + HB3 LYS 88 OK 100 100 100 100 2.2-4.1 3.7=63, 3.0/3418=38...(50) * HD2 LYS 88 + HB3 LYS 88 OK 100 100 100 100 3.1-3.7 3.7=63, 3.0/3418=38...(50) HB3 LEU 83 + HB3 LYS 88 OK 64 65 100 98 2.0-4.1 3.1/10565=50...(26) HB3 LEU 51 - HB VAL 25 poor 11 54 20 - 3.7-6.5 QB ALA 73 - HB VAL 25 far 0 93 0 - 5.8-7.6 HG LEU 12 - HB VAL 25 far 0 92 0 - 6.0-7.9 HB3 LYS 84 - HB3 LYS 88 far 0 100 0 - 7.4-10.1 HB3 LYS 58 - HB VAL 25 far 0 63 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 3420 from cnoeabs.peaks (1.52, 1.69, 35.33 ppm; 3.19 A): 3 out of 8 assignments used, quality = 1.00: * HD3 LYS 88 + HB3 LYS 88 OK 100 100 100 100 2.2-4.1 3.7=63, 3.0/3418=38...(50) HD2 LYS 88 + HB3 LYS 88 OK 100 100 100 100 3.1-3.7 3.7=63, 3.0/3418=38...(50) HB3 LEU 83 + HB3 LYS 88 OK 64 65 100 98 2.0-4.1 3.1/10565=50...(26) HB3 LEU 51 - HB VAL 25 poor 11 54 20 - 3.7-6.5 QB ALA 73 - HB VAL 25 far 0 93 0 - 5.8-7.6 HG LEU 12 - HB VAL 25 far 0 92 0 - 6.0-7.9 HB3 LYS 84 - HB3 LYS 88 far 0 100 0 - 7.4-10.1 HB3 LYS 58 - HB VAL 25 far 0 63 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 3421 from cnoeabs.peaks (2.88, 1.69, 35.33 ppm; 4.41 A): 2 out of 5 assignments used, quality = 1.00: * HE2 LYS 88 + HB3 LYS 88 OK 100 100 100 100 2.8-4.7 4.8=76, 3.8/3418=52...(43) HE3 LYS 88 + HB3 LYS 88 OK 100 100 100 100 3.1-4.7 4.8=76, 3.8/3418=52...(43) HE2 LYS 58 - HB VAL 25 far 0 86 0 - 6.3-8.9 HB2 ASN 85 - HB3 LYS 88 far 0 92 0 - 7.9-9.8 HD3 ARG 66 - HB VAL 25 far 0 75 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 3422 from cnoeabs.peaks (2.88, 1.69, 35.33 ppm; 4.41 A): 2 out of 5 assignments used, quality = 1.00: * HE3 LYS 88 + HB3 LYS 88 OK 100 100 100 100 3.1-4.7 4.8=76, 3.8/3418=52...(43) HE2 LYS 88 + HB3 LYS 88 OK 100 100 100 100 2.8-4.7 4.8=76, 3.8/3418=52...(43) HE2 LYS 58 - HB VAL 25 far 0 82 0 - 6.3-8.9 HB2 ASN 85 - HB3 LYS 88 far 0 96 0 - 7.9-9.8 HD3 ARG 66 - HB VAL 25 far 0 81 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 3423 from cnoeabs.peaks (8.32, 1.69, 35.33 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 89 + HB3 LYS 88 OK 100 100 100 100 1.9-3.6 7569=100, 3401/3.0=73...(14) Violated in 0 structures by 0.00 A. Peak 3424 from cnoeabs.peaks (8.04, 1.20, 24.94 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 88 + HG2 LYS 88 OK 100 100 100 100 2.0-2.5 7558=100, 7559/1.8=85...(24) H GLN 50 - HG13 ILE 23 far 0 45 0 - 7.1-7.7 Violated in 0 structures by 0.00 A. Peak 3425 from cnoeabs.peaks (4.50, 1.20, 24.94 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 88 + HG2 LYS 88 OK 100 100 100 100 2.8-3.7 3395=100, 3396/1.8=71...(32) HA GLN 89 - HG2 LYS 88 far 5 100 5 - 4.3-6.8 HA TYR 39 - HG13 ILE 23 far 0 32 0 - 5.5-6.5 HA ALA 45 - HG13 ILE 23 far 0 41 0 - 9.2-10.3 Violated in 2 structures by 0.01 A. Peak 3426 from cnoeabs.peaks (1.39, 1.20, 24.94 ppm; 2.91 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LYS 88 + HG2 LYS 88 OK 100 100 100 100 3.0-3.0 3.0=94, 3437/1.8=76...(35) QB ALA 47 - HG13 ILE 23 poor 16 23 100 66 1.9-2.2 8303/2.1=34, 8305=22...(10) HD3 LYS 84 - HG2 LYS 88 far 0 92 0 - 8.3-12.1 HG LEU 17 - HG13 ILE 23 far 0 44 0 - 8.5-10.5 HG3 LYS 84 - HG2 LYS 88 far 0 96 0 - 8.6-10.5 HB3 LYS 52 - HG13 ILE 23 far 0 45 0 - 9.3-11.4 HG LEU 70 - HG13 ILE 23 far 0 23 0 - 9.6-11.0 Violated in 20 structures by 0.08 A. Peak 3427 from cnoeabs.peaks (1.69, 1.20, 24.94 ppm; 3.03 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LYS 88 + HG2 LYS 88 OK 100 100 100 100 2.3-2.7 3.0=100 HG12 ILE 23 + HG13 ILE 23 OK 28 28 100 100 1.8-1.8 1.8=100 HB VAL 25 - HG13 ILE 23 far 0 39 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 3428 from cnoeabs.peaks (1.20, 1.20, 24.94 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 88 + HG2 LYS 88 OK 100 100 - 100 HG13 ILE 23 + HG13 ILE 23 OK 27 27 - 100 Peak 3429 from cnoeabs.peaks (1.32, 1.20, 24.94 ppm; 2.44 A): 1 out of 5 assignments used, quality = 1.00: * HG3 LYS 88 + HG2 LYS 88 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 83 - HG2 LYS 88 far 0 77 0 - 4.5-6.5 HB2 LYS 13 - HG13 ILE 23 far 0 42 0 - 7.3-8.5 QB ALA 93 - HG2 LYS 88 far 0 99 0 - 9.2-15.5 HB3 LYS 98 - HG2 LYS 88 far 0 99 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 3430 from cnoeabs.peaks (1.52, 1.20, 24.94 ppm; 2.94 A): 3 out of 7 assignments used, quality = 1.00: * HD2 LYS 88 + HG2 LYS 88 OK 100 100 100 100 2.2-2.9 3.0=97, 3451/1.8=37...(50) HD3 LYS 88 + HG2 LYS 88 OK 100 100 100 100 2.2-2.9 3.0=97, 3462/1.8=37...(50) HB3 LEU 83 + HG2 LYS 88 OK 42 65 70 92 2.6-5.8 ~10075=19, 3.1/10074=19...(26) QB ALA 73 - HG13 ILE 23 poor 16 45 35 - 4.2-4.9 HB3 LEU 51 - HG13 ILE 23 far 0 23 0 - 5.2-7.7 HG LEU 12 - HG13 ILE 23 far 0 44 0 - 6.1-6.6 HB3 LYS 84 - HG2 LYS 88 far 0 100 0 - 7.8-9.2 Violated in 0 structures by 0.00 A. Peak 3431 from cnoeabs.peaks (1.52, 1.20, 24.94 ppm; 2.94 A): 3 out of 7 assignments used, quality = 1.00: HD2 LYS 88 + HG2 LYS 88 OK 100 100 100 100 2.2-2.9 3.0=97, 3451/1.8=37...(50) * HD3 LYS 88 + HG2 LYS 88 OK 100 100 100 100 2.2-2.9 3.0=97, 3462/1.8=37...(50) HB3 LEU 83 + HG2 LYS 88 OK 42 65 70 92 2.6-5.8 ~10075=19, 3.1/10074=19...(26) QB ALA 73 - HG13 ILE 23 poor 16 45 35 - 4.2-4.9 HB3 LEU 51 - HG13 ILE 23 far 0 23 0 - 5.2-7.7 HG LEU 12 - HG13 ILE 23 far 0 44 0 - 6.1-6.6 HB3 LYS 84 - HG2 LYS 88 far 0 100 0 - 7.8-9.2 Violated in 0 structures by 0.00 A. Peak 3432 from cnoeabs.peaks (2.88, 1.20, 24.94 ppm; 3.25 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 88 + HG2 LYS 88 OK 100 100 100 100 3.1-3.9 3.8=63, 3473/1.8=42...(44) HE3 LYS 88 + HG2 LYS 88 OK 100 100 100 100 3.1-3.8 3.8=63, 3484/1.8=42...(44) HB2 ASN 85 - HG2 LYS 88 far 0 92 0 - 7.0-8.6 Violated in 1 structures by 0.00 A. Peak 3433 from cnoeabs.peaks (2.88, 1.20, 24.94 ppm; 3.25 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 88 + HG2 LYS 88 OK 100 100 100 100 3.1-3.8 3.8=63, 3484/1.8=42...(44) HE2 LYS 88 + HG2 LYS 88 OK 100 100 100 100 3.1-3.9 3.8=63, 3473/1.8=42...(44) HB2 ASN 85 - HG2 LYS 88 far 0 96 0 - 7.0-8.6 Violated in 1 structures by 0.00 A. Peak 3434 from cnoeabs.peaks (8.32, 1.20, 24.94 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 89 + HG2 LYS 88 OK 100 100 100 100 3.7-4.8 7570=100, 3401/3395=78...(12) H ILE 77 - HG13 ILE 23 far 2 35 5 - 5.9-7.6 Violated in 5 structures by 0.02 A. Peak 3435 from cnoeabs.peaks (8.04, 1.32, 24.94 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 88 + HG3 LYS 88 OK 100 100 100 100 2.3-3.6 7559=100, 7556/3437=73...(25) Violated in 0 structures by 0.00 A. Peak 3436 from cnoeabs.peaks (4.50, 1.32, 24.94 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 88 + HG3 LYS 88 OK 100 100 100 100 2.3-3.8 3396=100, 3395/1.8=77...(33) HA GLN 89 - HG3 LYS 88 far 0 100 0 - 5.9-7.1 Violated in 8 structures by 0.06 A. Peak 3437 from cnoeabs.peaks (1.39, 1.32, 24.94 ppm; 2.58 A): 1 out of 3 assignments used, quality = 0.99: * HB2 LYS 88 + HG3 LYS 88 OK 99 100 100 99 2.3-2.7 3.0=65, 3426/1.8=46...(36) HG3 LYS 84 - HG3 LYS 88 far 0 96 0 - 8.6-12.1 HD3 LYS 84 - HG3 LYS 88 far 0 92 0 - 9.5-13.7 Violated in 9 structures by 0.02 A. Peak 3438 from cnoeabs.peaks (1.69, 1.32, 24.94 ppm; 3.27 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 88 + HG3 LYS 88 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3439 from cnoeabs.peaks (1.20, 1.32, 24.94 ppm; 2.44 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 88 + HG3 LYS 88 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 84 - HG3 LYS 88 far 0 99 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 3440 from cnoeabs.peaks (1.32, 1.32, 24.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 88 + HG3 LYS 88 OK 100 100 - 100 Peak 3441 from cnoeabs.peaks (1.52, 1.32, 24.94 ppm; 2.76 A): 3 out of 4 assignments used, quality = 1.00: * HD2 LYS 88 + HG3 LYS 88 OK 100 100 100 100 2.4-2.9 3.0=80, 3.7/3437=33...(50) HD3 LYS 88 + HG3 LYS 88 OK 100 100 100 100 2.8-3.0 3.0=80, 3.7/3437=33...(50) HB3 LEU 83 + HG3 LYS 88 OK 21 65 35 91 2.7-7.0 3.1/10075=30, ~11176=12...(28) HB3 LYS 84 - HG3 LYS 88 far 0 100 0 - 8.1-10.7 Violated in 0 structures by 0.00 A. Peak 3442 from cnoeabs.peaks (1.52, 1.32, 24.94 ppm; 2.76 A): 3 out of 4 assignments used, quality = 1.00: HD2 LYS 88 + HG3 LYS 88 OK 100 100 100 100 2.4-2.9 3.0=80, 3.7/3437=33...(50) * HD3 LYS 88 + HG3 LYS 88 OK 100 100 100 100 2.8-3.0 3.0=80, 3.7/3437=33...(50) HB3 LEU 83 + HG3 LYS 88 OK 21 65 35 91 2.7-7.0 3.1/10075=30, ~11176=12...(28) HB3 LYS 84 - HG3 LYS 88 far 0 100 0 - 8.1-10.7 Violated in 0 structures by 0.00 A. Peak 3443 from cnoeabs.peaks (2.88, 1.32, 24.94 ppm; 3.26 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 88 + HG3 LYS 88 OK 100 100 100 100 2.2-3.6 3.8=63, 1.8/3484=42...(45) HE3 LYS 88 + HG3 LYS 88 OK 100 100 100 100 2.1-2.7 3.8=63, 1.8/3473=42...(44) HB2 ASN 85 - HG3 LYS 88 far 0 92 0 - 7.3-10.4 Violated in 0 structures by 0.00 A. Peak 3444 from cnoeabs.peaks (2.88, 1.32, 24.94 ppm; 3.26 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 88 + HG3 LYS 88 OK 100 100 100 100 2.1-2.7 3.8=63, 1.8/3473=42...(44) HE2 LYS 88 + HG3 LYS 88 OK 100 100 100 100 2.2-3.6 3.8=63, 1.8/3484=42...(45) HB2 ASN 85 - HG3 LYS 88 far 0 96 0 - 7.3-10.4 Violated in 0 structures by 0.00 A. Peak 3445 from cnoeabs.peaks (8.32, 1.32, 24.94 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 89 + HG3 LYS 88 OK 100 100 100 100 3.7-5.2 7570/1.8=87...(12) Violated in 3 structures by 0.04 A. Peak 3446 from cnoeabs.peaks (8.04, 1.52, 28.76 ppm; 4.92 A): 2 out of 2 assignments used, quality = 1.00: H LYS 88 + HD3 LYS 88 OK 100 100 100 100 3.9-4.7 7559/3.0=86, 7558/3.0=81...(27) * H LYS 88 + HD2 LYS 88 OK 100 100 100 100 3.9-4.7 7559/3.0=86, 7558/3.0=81...(27) Violated in 0 structures by 0.00 A. Peak 3447 from cnoeabs.peaks (4.50, 1.52, 28.76 ppm; 4.07 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 88 + HD2 LYS 88 OK 100 100 100 100 2.6-5.5 3395/3.0=70, 3396/3.0=69...(40) HA LYS 88 + HD3 LYS 88 OK 100 100 100 100 3.0-4.7 3395/3.0=70, 3396/3.0=69...(40) HA GLN 89 - HD3 LYS 88 far 5 100 5 - 5.0-8.0 HA GLN 89 - HD2 LYS 88 far 0 100 0 - 5.7-8.2 Violated in 11 structures by 0.04 A. Peak 3448 from cnoeabs.peaks (1.39, 1.52, 28.76 ppm; 3.05 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 88 + HD2 LYS 88 OK 100 100 100 100 2.1-3.9 3437/3.0=56, 3.7=55...(51) HB2 LYS 88 + HD3 LYS 88 OK 100 100 100 100 2.0-3.4 3437/3.0=56, 3.7=55...(51) HD3 LYS 84 - HD3 LYS 88 far 0 92 0 - 9.1-13.9 HG3 LYS 84 - HD2 LYS 88 far 0 96 0 - 9.2-12.6 HD3 LYS 84 - HD2 LYS 88 far 0 92 0 - 9.2-14.3 HG3 LYS 84 - HD3 LYS 88 far 0 96 0 - 9.4-12.2 Violated in 1 structures by 0.00 A. Peak 3449 from cnoeabs.peaks (1.69, 1.52, 28.76 ppm; 3.29 A): 2 out of 4 assignments used, quality = 1.00: HB3 LYS 88 + HD3 LYS 88 OK 100 100 100 100 2.2-4.1 3.7=70, 3418/3.0=40...(51) * HB3 LYS 88 + HD2 LYS 88 OK 100 100 100 100 3.1-3.7 3.7=70, 3418/3.0=40...(50) HB2 GLN 96 - HD3 LYS 88 far 0 70 0 - 8.1-17.3 HB2 GLN 96 - HD2 LYS 88 far 0 70 0 - 9.4-18.0 Violated in 0 structures by 0.00 A. Peak 3450 from cnoeabs.peaks (1.20, 1.52, 28.76 ppm; 2.92 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 88 + HD2 LYS 88 OK 100 100 100 100 2.2-2.9 3.0=95, 1.8/3451=36...(51) HG2 LYS 88 + HD3 LYS 88 OK 100 100 100 100 2.2-2.9 3.0=95, 1.8/3451=36...(50) HG2 LYS 84 - HD2 LYS 88 far 0 99 0 - 8.8-12.7 HG2 LYS 84 - HD3 LYS 88 far 0 99 0 - 8.9-12.7 Violated in 0 structures by 0.00 A. Peak 3451 from cnoeabs.peaks (1.32, 1.52, 28.76 ppm; 2.72 A): 2 out of 8 assignments used, quality = 1.00: * HG3 LYS 88 + HD2 LYS 88 OK 100 100 100 100 2.4-2.9 3.0=77, 3437/3.7=32...(50) HG3 LYS 88 + HD3 LYS 88 OK 100 100 100 100 2.8-3.0 3.0=77, 3437/3.7=32...(50) HG LEU 83 - HD2 LYS 88 far 0 77 0 - 4.6-7.7 HG LEU 83 - HD3 LYS 88 far 0 77 0 - 4.6-8.2 HB3 LYS 98 - HD3 LYS 88 far 0 99 0 - 7.0-12.8 QB ALA 93 - HD3 LYS 88 far 0 99 0 - 7.4-14.1 HB3 LYS 98 - HD2 LYS 88 far 0 99 0 - 8.3-11.4 QB ALA 93 - HD2 LYS 88 far 0 99 0 - 8.5-15.5 Violated in 0 structures by 0.00 A. Peak 3452 from cnoeabs.peaks (1.52, 1.52, 28.76 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 88 + HD3 LYS 88 OK 100 100 - 100 * HD2 LYS 88 + HD2 LYS 88 OK 100 100 - 100 Peak 3453 from cnoeabs.peaks (1.52, 1.52, 28.76 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 88 + HD3 LYS 88 OK 100 100 - 100 HD2 LYS 88 + HD2 LYS 88 OK 100 100 - 100 Reference assignment not found: HD3 LYS 88 - HD2 LYS 88 Peak 3454 from cnoeabs.peaks (2.88, 1.52, 28.76 ppm; 2.76 A): 4 out of 6 assignments used, quality = 1.00: * HE2 LYS 88 + HD2 LYS 88 OK 99 100 100 99 2.3-3.0 3.0=79, 3473/3.0=22...(35) HE2 LYS 88 + HD3 LYS 88 OK 99 100 100 99 2.3-3.0 3.0=79, 3473/3.0=22...(35) HE3 LYS 88 + HD2 LYS 88 OK 99 100 100 99 2.3-3.0 3.0=79, 3484/3.0=22...(35) HE3 LYS 88 + HD3 LYS 88 OK 99 100 100 99 2.4-3.0 3.0=79, 3484/3.0=22...(35) HB2 ASN 85 - HD2 LYS 88 far 0 92 0 - 7.1-11.4 HB2 ASN 85 - HD3 LYS 88 far 0 92 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 3455 from cnoeabs.peaks (2.88, 1.52, 28.76 ppm; 2.76 A): 4 out of 6 assignments used, quality = 1.00: * HE3 LYS 88 + HD2 LYS 88 OK 99 100 100 99 2.3-3.0 3.0=79, 3484/3.0=22...(35) HE3 LYS 88 + HD3 LYS 88 OK 99 100 100 99 2.4-3.0 3.0=79, 3484/3.0=22...(35) HE2 LYS 88 + HD2 LYS 88 OK 99 100 100 99 2.3-3.0 3.0=79, 3473/3.0=22...(35) HE2 LYS 88 + HD3 LYS 88 OK 99 100 100 99 2.3-3.0 3.0=79, 3473/3.0=22...(35) HB2 ASN 85 - HD2 LYS 88 far 0 96 0 - 7.1-11.4 HB2 ASN 85 - HD3 LYS 88 far 0 96 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 3456 from cnoeabs.peaks (8.32, 1.52, 28.76 ppm; 5.13 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 89 + HD2 LYS 88 OK 100 100 100 100 3.2-6.0 7570/3.0=77, 7569/3.7=76...(9) H GLN 89 + HD3 LYS 88 OK 100 100 100 100 4.0-6.0 7570/3.0=77, 7569/3.7=76...(10) Violated in 1 structures by 0.00 A. Peak 3457 from cnoeabs.peaks (8.04, 1.52, 28.76 ppm; 4.92 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 88 + HD3 LYS 88 OK 100 100 100 100 3.9-4.7 7559/3.0=86, 7558/3.0=81...(27) H LYS 88 + HD2 LYS 88 OK 100 100 100 100 3.9-4.7 7559/3.0=86, 7558/3.0=81...(27) Violated in 0 structures by 0.00 A. Peak 3458 from cnoeabs.peaks (4.50, 1.52, 28.76 ppm; 4.07 A): 2 out of 4 assignments used, quality = 1.00: HA LYS 88 + HD2 LYS 88 OK 100 100 100 100 2.6-5.5 3395/3.0=70, 3396/3.0=69...(40) * HA LYS 88 + HD3 LYS 88 OK 100 100 100 100 3.0-4.7 3395/3.0=70, 3396/3.0=69...(40) HA GLN 89 - HD3 LYS 88 far 5 100 5 - 5.0-8.0 HA GLN 89 - HD2 LYS 88 far 0 100 0 - 5.7-8.2 Violated in 11 structures by 0.04 A. Peak 3459 from cnoeabs.peaks (1.39, 1.52, 28.76 ppm; 3.05 A): 2 out of 6 assignments used, quality = 1.00: HB2 LYS 88 + HD2 LYS 88 OK 100 100 100 100 2.1-3.9 3437/3.0=56, 3.7=55...(51) * HB2 LYS 88 + HD3 LYS 88 OK 100 100 100 100 2.0-3.4 3437/3.0=56, 3.7=55...(51) HD3 LYS 84 - HD3 LYS 88 far 0 92 0 - 9.1-13.9 HG3 LYS 84 - HD2 LYS 88 far 0 96 0 - 9.2-12.6 HD3 LYS 84 - HD2 LYS 88 far 0 92 0 - 9.2-14.3 HG3 LYS 84 - HD3 LYS 88 far 0 96 0 - 9.4-12.2 Violated in 1 structures by 0.00 A. Peak 3460 from cnoeabs.peaks (1.69, 1.52, 28.76 ppm; 3.29 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 88 + HD3 LYS 88 OK 100 100 100 100 2.2-4.1 3.7=70, 3418/3.0=40...(51) HB3 LYS 88 + HD2 LYS 88 OK 100 100 100 100 3.1-3.7 3.7=70, 3418/3.0=40...(50) HB2 GLN 96 - HD3 LYS 88 far 0 70 0 - 8.1-17.3 HB2 GLN 96 - HD2 LYS 88 far 0 70 0 - 9.4-18.0 Violated in 0 structures by 0.00 A. Peak 3461 from cnoeabs.peaks (1.20, 1.52, 28.76 ppm; 2.92 A): 2 out of 4 assignments used, quality = 1.00: HG2 LYS 88 + HD2 LYS 88 OK 100 100 100 100 2.2-2.9 3.0=95, 1.8/3451=36...(51) * HG2 LYS 88 + HD3 LYS 88 OK 100 100 100 100 2.2-2.9 3.0=95, 1.8/3451=36...(50) HG2 LYS 84 - HD2 LYS 88 far 0 99 0 - 8.8-12.7 HG2 LYS 84 - HD3 LYS 88 far 0 99 0 - 8.9-12.7 Violated in 0 structures by 0.00 A. Peak 3462 from cnoeabs.peaks (1.32, 1.52, 28.76 ppm; 2.72 A): 2 out of 8 assignments used, quality = 1.00: HG3 LYS 88 + HD2 LYS 88 OK 100 100 100 100 2.4-2.9 3.0=77, 3437/3.7=32...(50) * HG3 LYS 88 + HD3 LYS 88 OK 100 100 100 100 2.8-3.0 3.0=77, 3437/3.7=32...(50) HG LEU 83 - HD2 LYS 88 far 0 77 0 - 4.6-7.7 HG LEU 83 - HD3 LYS 88 far 0 77 0 - 4.6-8.2 HB3 LYS 98 - HD3 LYS 88 far 0 99 0 - 7.0-12.8 QB ALA 93 - HD3 LYS 88 far 0 99 0 - 7.4-14.1 HB3 LYS 98 - HD2 LYS 88 far 0 99 0 - 8.3-11.4 QB ALA 93 - HD2 LYS 88 far 0 99 0 - 8.5-15.5 Violated in 0 structures by 0.00 A. Peak 3463 from cnoeabs.peaks (1.52, 1.52, 28.76 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 88 + HD3 LYS 88 OK 100 100 - 100 HD2 LYS 88 + HD2 LYS 88 OK 100 100 - 100 Reference assignment not found: HD2 LYS 88 - HD3 LYS 88 Peak 3464 from cnoeabs.peaks (1.52, 1.52, 28.76 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 88 + HD3 LYS 88 OK 100 100 - 100 HD2 LYS 88 + HD2 LYS 88 OK 100 100 - 100 Peak 3465 from cnoeabs.peaks (2.88, 1.52, 28.76 ppm; 2.76 A): 4 out of 6 assignments used, quality = 1.00: HE2 LYS 88 + HD2 LYS 88 OK 99 100 100 99 2.3-3.0 3.0=79, 3473/3.0=22...(35) * HE2 LYS 88 + HD3 LYS 88 OK 99 100 100 99 2.3-3.0 3.0=79, 3473/3.0=22...(35) HE3 LYS 88 + HD2 LYS 88 OK 99 100 100 99 2.3-3.0 3.0=79, 3484/3.0=22...(35) HE3 LYS 88 + HD3 LYS 88 OK 99 100 100 99 2.4-3.0 3.0=79, 3484/3.0=22...(35) HB2 ASN 85 - HD2 LYS 88 far 0 92 0 - 7.1-11.4 HB2 ASN 85 - HD3 LYS 88 far 0 92 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 3466 from cnoeabs.peaks (2.88, 1.52, 28.76 ppm; 2.76 A): 4 out of 6 assignments used, quality = 1.00: HE3 LYS 88 + HD2 LYS 88 OK 99 100 100 99 2.3-3.0 3.0=79, 3484/3.0=22...(35) * HE3 LYS 88 + HD3 LYS 88 OK 99 100 100 99 2.4-3.0 3.0=79, 3484/3.0=22...(35) HE2 LYS 88 + HD2 LYS 88 OK 99 100 100 99 2.3-3.0 3.0=79, 3473/3.0=22...(35) HE2 LYS 88 + HD3 LYS 88 OK 99 100 100 99 2.3-3.0 3.0=79, 3473/3.0=22...(35) HB2 ASN 85 - HD2 LYS 88 far 0 96 0 - 7.1-11.4 HB2 ASN 85 - HD3 LYS 88 far 0 96 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 3467 from cnoeabs.peaks (8.32, 1.52, 28.76 ppm; 5.13 A): 2 out of 2 assignments used, quality = 1.00: H GLN 89 + HD2 LYS 88 OK 100 100 100 100 3.2-6.0 7570/3.0=77, 7569/3.7=76...(9) * H GLN 89 + HD3 LYS 88 OK 100 100 100 100 4.0-6.0 7570/3.0=77, 7569/3.7=76...(10) Violated in 1 structures by 0.00 A. Peak 3468 from cnoeabs.peaks (8.04, 2.88, 41.89 ppm; 4.98 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 88 + HE2 LYS 88 OK 100 100 100 100 4.6-5.5 7559/3.8=76, 7558/3.8=71...(19) H LYS 88 + HE3 LYS 88 OK 100 100 100 100 5.0-5.6 7559/3.8=76, 7558/3.8=71...(19) Violated in 0 structures by 0.00 A. Peak 3469 from cnoeabs.peaks (4.50, 2.88, 41.89 ppm; 4.22 A): 2 out of 5 assignments used, quality = 1.00: * HA LYS 88 + HE2 LYS 88 OK 100 100 100 100 3.9-5.4 3395/3.8=62, 3396/3.8=61...(29) HA LYS 88 + HE3 LYS 88 OK 95 100 95 100 3.9-6.0 3395/3.8=62, 3396/3.8=61...(29) HA GLN 89 - HE3 LYS 88 far 0 100 0 - 6.3-8.6 HA GLN 89 - HE2 LYS 88 far 0 100 0 - 6.9-8.7 HA TRP 60 - HE2 LYS 58 far 0 58 0 - 8.6-10.2 Violated in 17 structures by 0.13 A. Peak 3470 from cnoeabs.peaks (1.39, 2.88, 41.89 ppm; 3.13 A): 3 out of 6 assignments used, quality = 1.00: * HB2 LYS 88 + HE2 LYS 88 OK 100 100 100 100 2.4-4.5 3437/3.8=43, 3426/3.8=34...(41) HB2 LYS 88 + HE3 LYS 88 OK 100 100 100 100 2.0-4.1 3437/3.8=43, 3426/3.8=34...(41) HD3 LYS 58 + HE2 LYS 58 OK 40 40 100 100 2.2-3.0 3.0=100 HG13 ILE 11 - HE2 LYS 58 far 0 39 0 - 9.7-13.0 HB3 LYS 52 - HE2 LYS 58 far 0 61 0 - 9.8-12.8 HG LEU 70 - HE2 LYS 58 far 0 33 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 3471 from cnoeabs.peaks (1.69, 2.88, 41.89 ppm; 3.65 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 88 + HE2 LYS 88 OK 100 100 100 100 2.8-4.7 4.8=43, 3418/3.8=38...(43) HB3 LYS 88 + HE3 LYS 88 OK 100 100 100 100 3.1-4.7 4.8=43, 3418/3.8=38...(43) HB VAL 25 - HE2 LYS 58 far 0 53 0 - 6.3-8.9 HB3 ARG 66 - HE2 LYS 58 far 0 46 0 - 7.1-11.1 HB2 GLN 96 - HE3 LYS 88 far 0 69 0 - 8.6-16.7 HB2 GLN 96 - HE2 LYS 88 far 0 70 0 - 8.8-18.4 Violated in 18 structures by 0.16 A. Peak 3472 from cnoeabs.peaks (1.20, 2.88, 41.89 ppm; 2.82 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 88 + HE2 LYS 88 OK 99 100 100 99 3.1-3.9 3.8=41, 1.8/3473=34...(44) HG2 LYS 88 + HE3 LYS 88 OK 99 100 100 99 3.1-3.8 3.8=41, 1.8/3473=34...(44) Violated in 20 structures by 0.18 A. Peak 3473 from cnoeabs.peaks (1.32, 2.88, 41.89 ppm; 2.73 A): 2 out of 9 assignments used, quality = 1.00: * HG3 LYS 88 + HE2 LYS 88 OK 99 100 100 99 2.2-3.6 3.8=37, 1.8/3472=31...(41) HG3 LYS 88 + HE3 LYS 88 OK 99 100 100 99 2.1-2.7 3.8=37, 1.8/3472=31...(41) HG LEU 83 - HE2 LYS 88 far 0 77 0 - 4.9-7.9 HG LEU 83 - HE3 LYS 88 far 0 77 0 - 5.3-7.6 QB ALA 93 - HE3 LYS 88 far 0 99 0 - 6.2-14.1 HB3 LYS 98 - HE3 LYS 88 far 0 98 0 - 7.0-11.0 QB ALA 93 - HE2 LYS 88 far 0 99 0 - 7.2-15.5 HB3 LYS 98 - HE2 LYS 88 far 0 99 0 - 8.3-12.2 HG2 ARG 66 - HE2 LYS 58 far 0 40 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 3474 from cnoeabs.peaks (1.52, 2.88, 41.89 ppm; 2.44 A): 4 out of 9 assignments used, quality = 1.00: * HD2 LYS 88 + HE2 LYS 88 OK 95 100 100 95 2.3-3.0 3.0=54, 3.0/3473=17...(35) HD3 LYS 88 + HE2 LYS 88 OK 95 100 100 95 2.3-3.0 3.0=54, 3.0/3473=17...(35) HD2 LYS 88 + HE3 LYS 88 OK 95 100 100 95 2.3-3.0 3.0=54, 3.0/3473=17...(35) HD3 LYS 88 + HE3 LYS 88 OK 95 100 100 95 2.4-3.0 3.0=54, 3.0/3473=17...(35) HB3 LYS 58 - HE2 LYS 58 far 6 38 15 - 3.5-4.6 HB3 LEU 83 - HE2 LYS 88 far 0 65 0 - 4.4-8.3 HB3 LEU 83 - HE3 LYS 88 far 0 65 0 - 4.5-8.0 HB3 LEU 51 - HE2 LYS 58 far 0 32 0 - 8.6-12.7 HB3 LYS 84 - HE2 LYS 88 far 0 100 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 3475 from cnoeabs.peaks (1.52, 2.88, 41.89 ppm; 2.44 A): 4 out of 9 assignments used, quality = 1.00: HD2 LYS 88 + HE2 LYS 88 OK 95 100 100 95 2.3-3.0 3.0=54, 3.0/3473=17...(35) * HD3 LYS 88 + HE2 LYS 88 OK 95 100 100 95 2.3-3.0 3.0=54, 3.0/3473=17...(35) HD2 LYS 88 + HE3 LYS 88 OK 95 100 100 95 2.3-3.0 3.0=54, 3.0/3473=17...(35) HD3 LYS 88 + HE3 LYS 88 OK 95 100 100 95 2.4-3.0 3.0=54, 3.0/3473=17...(35) HB3 LYS 58 - HE2 LYS 58 far 6 38 15 - 3.5-4.6 HB3 LEU 83 - HE2 LYS 88 far 0 65 0 - 4.4-8.3 HB3 LEU 83 - HE3 LYS 88 far 0 65 0 - 4.5-8.0 HB3 LEU 51 - HE2 LYS 58 far 0 32 0 - 8.6-12.7 HB3 LYS 84 - HE2 LYS 88 far 0 100 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 3476 from cnoeabs.peaks (2.88, 2.88, 41.89 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE2 LYS 88 + HE2 LYS 88 OK 100 100 - 100 HE3 LYS 88 + HE3 LYS 88 OK 100 100 - 100 HE2 LYS 58 + HE2 LYS 58 OK 55 55 - 100 Peak 3477 from cnoeabs.peaks (2.88, 2.88, 41.89 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HE3 LYS 88 + HE3 LYS 88 OK 100 100 - 100 HE2 LYS 88 + HE2 LYS 88 OK 100 100 - 100 HE2 LYS 58 + HE2 LYS 58 OK 51 51 - 100 Reference assignment not found: HE3 LYS 88 - HE2 LYS 88 Peak 3480 from cnoeabs.peaks (4.50, 2.88, 41.89 ppm; 4.22 A): 2 out of 5 assignments used, quality = 1.00: HA LYS 88 + HE2 LYS 88 OK 100 100 100 100 3.9-5.4 3395/3.8=62, 3396/3.8=61...(29) * HA LYS 88 + HE3 LYS 88 OK 95 100 95 100 3.9-6.0 3395/3.8=62, 3396/3.8=61...(29) HA GLN 89 - HE3 LYS 88 far 0 100 0 - 6.3-8.6 HA GLN 89 - HE2 LYS 88 far 0 100 0 - 6.9-8.7 HA TRP 60 - HE2 LYS 58 far 0 54 0 - 8.6-10.2 Violated in 17 structures by 0.13 A. Peak 3481 from cnoeabs.peaks (1.39, 2.88, 41.89 ppm; 3.13 A): 3 out of 6 assignments used, quality = 1.00: * HB2 LYS 88 + HE3 LYS 88 OK 100 100 100 100 2.0-4.1 3437/3.8=43, 3426/3.8=34...(41) HB2 LYS 88 + HE2 LYS 88 OK 100 100 100 100 2.4-4.5 3437/3.8=43, 3426/3.8=34...(41) HD3 LYS 58 + HE2 LYS 58 OK 37 37 100 100 2.2-3.0 3.0=100 HG13 ILE 11 - HE2 LYS 58 far 0 36 0 - 9.7-13.0 HB3 LYS 52 - HE2 LYS 58 far 0 57 0 - 9.8-12.8 HG LEU 70 - HE2 LYS 58 far 0 31 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 3482 from cnoeabs.peaks (1.69, 2.88, 41.89 ppm; 3.65 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 88 + HE3 LYS 88 OK 100 100 100 100 3.1-4.7 4.8=43, 3418/3.8=38...(43) HB3 LYS 88 + HE2 LYS 88 OK 100 100 100 100 2.8-4.7 4.8=43, 3418/3.8=38...(43) HB VAL 25 - HE2 LYS 58 far 0 50 0 - 6.3-8.9 HB3 ARG 66 - HE2 LYS 58 far 0 43 0 - 7.1-11.1 HB2 GLN 96 - HE3 LYS 88 far 0 70 0 - 8.6-16.7 HB2 GLN 96 - HE2 LYS 88 far 0 69 0 - 8.8-18.4 Violated in 18 structures by 0.16 A. Peak 3483 from cnoeabs.peaks (1.20, 2.88, 41.89 ppm; 2.82 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 88 + HE3 LYS 88 OK 99 100 100 99 3.1-3.8 3.8=41, 1.8/3484=34...(44) HG2 LYS 88 + HE2 LYS 88 OK 99 100 100 99 3.1-3.9 3.8=41, 1.8/3484=34...(44) Violated in 20 structures by 0.18 A. Peak 3484 from cnoeabs.peaks (1.32, 2.88, 41.89 ppm; 2.73 A): 2 out of 9 assignments used, quality = 1.00: HG3 LYS 88 + HE2 LYS 88 OK 99 100 100 99 2.2-3.6 3.8=37, 1.8/3483=31...(41) * HG3 LYS 88 + HE3 LYS 88 OK 99 100 100 99 2.1-2.7 3.8=37, 1.8/3483=31...(41) HG LEU 83 - HE2 LYS 88 far 0 77 0 - 4.9-7.9 HG LEU 83 - HE3 LYS 88 far 0 77 0 - 5.3-7.6 QB ALA 93 - HE3 LYS 88 far 0 99 0 - 6.2-14.1 HB3 LYS 98 - HE3 LYS 88 far 0 99 0 - 7.0-11.0 QB ALA 93 - HE2 LYS 88 far 0 99 0 - 7.2-15.5 HB3 LYS 98 - HE2 LYS 88 far 0 98 0 - 8.3-12.2 HG2 ARG 66 - HE2 LYS 58 far 0 37 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 3485 from cnoeabs.peaks (1.52, 2.88, 41.89 ppm; 2.44 A): 4 out of 9 assignments used, quality = 1.00: HD2 LYS 88 + HE2 LYS 88 OK 95 100 100 95 2.3-3.0 3.0=54, 3.0/3484=17...(35) HD3 LYS 88 + HE2 LYS 88 OK 95 100 100 95 2.3-3.0 3.0=54, 3.0/3484=17...(35) * HD2 LYS 88 + HE3 LYS 88 OK 95 100 100 95 2.3-3.0 3.0=54, 3.0/3484=17...(35) HD3 LYS 88 + HE3 LYS 88 OK 95 100 100 95 2.4-3.0 3.0=54, 3.0/3484=17...(35) HB3 LYS 58 - HE2 LYS 58 far 5 35 15 - 3.5-4.6 HB3 LEU 83 - HE2 LYS 88 far 0 65 0 - 4.4-8.3 HB3 LEU 83 - HE3 LYS 88 far 0 65 0 - 4.5-8.0 HB3 LEU 51 - HE2 LYS 58 far 0 30 0 - 8.6-12.7 HB3 LYS 84 - HE2 LYS 88 far 0 100 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 3486 from cnoeabs.peaks (1.52, 2.88, 41.89 ppm; 2.44 A): 4 out of 9 assignments used, quality = 1.00: HD2 LYS 88 + HE2 LYS 88 OK 95 100 100 95 2.3-3.0 3.0=54, 3.0/3484=17...(35) HD3 LYS 88 + HE2 LYS 88 OK 95 100 100 95 2.3-3.0 3.0=54, 3.0/3484=17...(35) HD2 LYS 88 + HE3 LYS 88 OK 95 100 100 95 2.3-3.0 3.0=54, 3.0/3484=17...(35) * HD3 LYS 88 + HE3 LYS 88 OK 95 100 100 95 2.4-3.0 3.0=54, 3.0/3484=17...(35) HB3 LYS 58 - HE2 LYS 58 far 5 35 15 - 3.5-4.6 HB3 LEU 83 - HE2 LYS 88 far 0 65 0 - 4.4-8.3 HB3 LEU 83 - HE3 LYS 88 far 0 65 0 - 4.5-8.0 HB3 LEU 51 - HE2 LYS 58 far 0 30 0 - 8.6-12.7 HB3 LYS 84 - HE2 LYS 88 far 0 100 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 3487 from cnoeabs.peaks (2.88, 2.88, 41.89 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HE3 LYS 88 + HE3 LYS 88 OK 100 100 - 100 HE2 LYS 88 + HE2 LYS 88 OK 100 100 - 100 HE2 LYS 58 + HE2 LYS 58 OK 51 51 - 100 Reference assignment not found: HE2 LYS 88 - HE3 LYS 88 Peak 3488 from cnoeabs.peaks (2.88, 2.88, 41.89 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE3 LYS 88 + HE3 LYS 88 OK 100 100 - 100 HE2 LYS 88 + HE2 LYS 88 OK 100 100 - 100 HE2 LYS 58 + HE2 LYS 58 OK 48 48 - 100 Peak 3490 from cnoeabs.peaks (8.32, 4.50, 55.01 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 89 + HA GLN 89 OK 100 100 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 3491 from cnoeabs.peaks (4.50, 4.50, 55.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 89 + HA GLN 89 OK 100 100 - 100 HA TRP 60 + HA TRP 60 OK 74 74 - 100 Peak 3492 from cnoeabs.peaks (1.86, 4.50, 55.01 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLN 89 + HA GLN 89 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLN 86 - HA GLN 89 far 0 82 0 - 5.9-8.5 HB2 LEU 17 - HA GLN 89 far 0 100 0 - 8.2-13.3 Violated in 0 structures by 0.00 A. Peak 3493 from cnoeabs.peaks (1.95, 4.50, 55.01 ppm; 3.43 A): 1 out of 7 assignments used, quality = 1.00: * HB3 GLN 89 + HA GLN 89 OK 100 100 100 100 2.3-3.0 3.0=100 HG13 ILE 90 - HA GLN 89 poor 17 100 40 42 3.4-7.0 3563/3.6=21, 3.2/9612=12...(6) HB ILE 90 - HA GLN 89 poor 8 71 40 29 4.3-6.6 2.1/9612=13, ~9486=5...(7) HB2 GLU 94 - HA GLN 89 far 0 84 0 - 6.5-13.7 HB2 GLN 27 - HA TRP 60 far 0 63 0 - 9.8-11.6 HB3 GLN 19 - HA GLN 89 far 0 84 0 - 9.8-15.7 HB3 GLN 27 - HA TRP 60 far 0 59 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 3494 from cnoeabs.peaks (2.25, 4.50, 55.01 ppm; 3.70 A): 2 out of 7 assignments used, quality = 1.00: * HG2 GLN 89 + HA GLN 89 OK 100 100 100 100 2.2-3.7 4.0=76, 3512/3.0=35...(23) HG3 GLN 89 + HA GLN 89 OK 99 99 100 100 2.1-4.2 4.0=76, 3512/3.0=35...(22) HB2 GLN 86 - HA GLN 89 far 0 93 0 - 7.3-8.8 HG3 GLU 94 - HA GLN 89 far 0 100 0 - 7.5-13.3 HG2 GLN 86 - HA GLN 89 far 0 59 0 - 8.7-10.9 HB2 GLN 19 - HA GLN 89 far 0 96 0 - 9.2-15.3 HG2 GLN 96 - HA GLN 89 far 0 93 0 - 9.5-15.2 Violated in 0 structures by 0.00 A. Peak 3495 from cnoeabs.peaks (2.24, 4.50, 55.01 ppm; 3.66 A): 2 out of 7 assignments used, quality = 1.00: * HG3 GLN 89 + HA GLN 89 OK 100 100 100 100 2.1-4.2 4.0=74, 3513/3.0=35...(22) HG2 GLN 89 + HA GLN 89 OK 98 99 100 100 2.2-3.7 4.0=74, 3513/3.0=35...(23) HB2 GLN 86 - HA GLN 89 far 0 79 0 - 7.3-8.8 HG3 GLU 94 - HA GLN 89 far 0 95 0 - 7.5-13.3 HB2 GLN 19 - HA GLN 89 far 0 84 0 - 9.2-15.3 HG2 GLN 96 - HA GLN 89 far 0 79 0 - 9.5-15.2 HG3 GLN 96 - HA GLN 89 far 0 65 0 - 9.9-15.4 Violated in 0 structures by 0.00 A. Peak 3498 from cnoeabs.peaks (8.79, 4.50, 55.01 ppm; 3.60 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 90 + HA GLN 89 OK 100 100 100 100 2.1-3.6 3.6=100 H ASN 85 - HA GLN 89 far 0 91 0 - 7.3-10.7 H GLU 63 - HA TRP 60 far 0 73 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 3499 from cnoeabs.peaks (8.32, 1.86, 30.41 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 89 + HB2 GLN 89 OK 100 100 100 100 2.3-4.0 4.0=99, 3508/1.8=77...(11) Violated in 7 structures by 0.01 A. Peak 3500 from cnoeabs.peaks (4.50, 1.86, 30.41 ppm; 3.54 A): 3 out of 5 assignments used, quality = 1.00: * HA GLN 89 + HB2 GLN 89 OK 100 100 100 100 2.3-3.0 3.0=100 HA ALA 45 + HB3 ARG 44 OK 41 81 60 84 4.5-5.9 9272/1.8=33, ~8293=32...(10) HA LYS 88 + HB2 GLN 89 OK 21 100 25 84 3.9-6.6 3401/3499=43...(15) HA GLN 19 - HB2 GLN 89 far 0 100 0 - 6.0-15.7 HA GLN 19 - HB3 ARG 44 far 0 82 0 - 9.5-14.1 Violated in 0 structures by 0.00 A. Peak 3501 from cnoeabs.peaks (1.86, 1.86, 30.41 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 89 + HB2 GLN 89 OK 100 100 - 100 HB3 ARG 44 + HB3 ARG 44 OK 64 64 - 100 Peak 3502 from cnoeabs.peaks (1.95, 1.86, 30.41 ppm; 2.49 A): 1 out of 7 assignments used, quality = 1.00: * HB3 GLN 89 + HB2 GLN 89 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 90 - HB2 GLN 89 far 0 71 0 - 4.1-7.9 HB2 GLU 94 - HB2 GLN 89 far 0 84 0 - 5.0-14.8 HG13 ILE 90 - HB2 GLN 89 far 0 100 0 - 5.3-8.9 HG3 PRO 43 - HB3 ARG 44 far 0 61 0 - 6.5-7.8 HB3 GLN 19 - HB3 ARG 44 far 0 64 0 - 7.2-12.4 HB3 GLN 19 - HB2 GLN 89 far 0 84 0 - 8.5-18.0 Violated in 0 structures by 0.00 A. Peak 3503 from cnoeabs.peaks (2.25, 1.86, 30.41 ppm; 2.91 A): 2 out of 9 assignments used, quality = 1.00: * HG2 GLN 89 + HB2 GLN 89 OK 99 100 100 99 2.2-3.0 3.0=92, 3512/1.8=34...(12) HG3 GLN 89 + HB2 GLN 89 OK 97 99 100 98 2.2-3.0 3.0=92, 3512/1.8=34...(11) HB2 ASN 20 - HB3 ARG 44 far 0 48 0 - 4.8-8.6 HG3 GLU 94 - HB2 GLN 89 far 0 100 0 - 5.1-14.7 HB2 GLN 86 - HB2 GLN 89 far 0 93 0 - 7.6-10.4 HB2 GLN 19 - HB3 ARG 44 far 0 76 0 - 7.7-13.3 HB2 GLN 19 - HB2 GLN 89 far 0 96 0 - 8.7-17.5 HG2 GLN 86 - HB2 GLN 89 far 0 59 0 - 9.5-12.5 HB2 ASN 20 - HB2 GLN 89 far 0 65 0 - 10.0-19.2 Violated in 0 structures by 0.00 A. Peak 3504 from cnoeabs.peaks (2.24, 1.86, 30.41 ppm; 2.95 A): 2 out of 8 assignments used, quality = 1.00: * HG3 GLN 89 + HB2 GLN 89 OK 99 100 100 99 2.2-3.0 3.0=96, 3513/1.8=35...(11) HG2 GLN 89 + HB2 GLN 89 OK 98 99 100 99 2.2-3.0 3.0=96, 3513/1.8=35...(12) HB2 ASN 20 - HB3 ARG 44 far 0 64 0 - 4.8-8.6 HG3 GLU 94 - HB2 GLN 89 far 0 95 0 - 5.1-14.7 HB2 GLN 86 - HB2 GLN 89 far 0 79 0 - 7.6-10.4 HB2 GLN 19 - HB3 ARG 44 far 0 64 0 - 7.7-13.3 HB2 GLN 19 - HB2 GLN 89 far 0 84 0 - 8.7-17.5 HB2 ASN 20 - HB2 GLN 89 far 0 84 0 - 10.0-19.2 Violated in 0 structures by 0.00 A. Peak 3507 from cnoeabs.peaks (8.79, 1.86, 30.41 ppm; 4.93 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 90 + HB2 GLN 89 OK 100 100 100 100 2.4-4.7 4.7=100 H ASN 85 - HB2 GLN 89 far 0 91 0 - 6.8-12.3 H ILE 23 - HB3 ARG 44 far 0 76 0 - 8.0-10.7 Violated in 0 structures by 0.00 A. Peak 3508 from cnoeabs.peaks (8.32, 1.95, 30.41 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 89 + HB3 GLN 89 OK 100 100 100 100 2.7-4.0 4.0=94, 3499/1.8=73...(10) Violated in 1 structures by 0.00 A. Peak 3509 from cnoeabs.peaks (4.50, 1.95, 30.41 ppm; 3.30 A): 2 out of 3 assignments used, quality = 1.00: * HA GLN 89 + HB3 GLN 89 OK 100 100 100 100 2.3-3.0 3.0=100 HA LYS 88 + HB3 GLN 89 OK 42 100 55 76 4.1-6.5 3401/3508=38...(16) HA GLN 19 - HB3 GLN 89 far 0 100 0 - 6.5-14.9 Violated in 0 structures by 0.00 A. Peak 3510 from cnoeabs.peaks (1.86, 1.95, 30.41 ppm; 2.48 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLN 89 + HB3 GLN 89 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLN 86 - HB3 GLN 89 far 0 82 0 - 6.9-9.8 HB2 LEU 17 - HB3 GLN 89 far 0 100 0 - 8.5-14.6 HB3 GLN 96 - HB3 GLN 89 far 0 97 0 - 9.9-16.5 Violated in 0 structures by 0.00 A. Peak 3511 from cnoeabs.peaks (1.95, 1.95, 30.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 89 + HB3 GLN 89 OK 100 100 - 100 Peak 3512 from cnoeabs.peaks (2.25, 1.95, 30.41 ppm; 2.87 A): 2 out of 6 assignments used, quality = 1.00: * HG2 GLN 89 + HB3 GLN 89 OK 98 100 100 98 2.4-3.0 3.0=89, 3503/1.8=33...(12) HG3 GLN 89 + HB3 GLN 89 OK 96 99 100 98 2.2-3.0 3.0=89, 3503/1.8=32...(12) HG3 GLU 94 - HB3 GLN 89 far 0 100 0 - 6.2-15.3 HB2 GLN 86 - HB3 GLN 89 far 0 93 0 - 8.5-10.4 HB2 GLN 19 - HB3 GLN 89 far 0 96 0 - 9.4-16.4 HG2 GLN 86 - HB3 GLN 89 far 0 59 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 3513 from cnoeabs.peaks (2.24, 1.95, 30.41 ppm; 2.86 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLN 89 + HB3 GLN 89 OK 97 100 100 97 2.2-3.0 3.0=88, 3504/1.8=32...(12) HG2 GLN 89 + HB3 GLN 89 OK 96 99 100 97 2.4-3.0 3.0=88, 3503/1.8=32...(12) HG3 GLU 94 - HB3 GLN 89 far 0 95 0 - 6.2-15.3 HB2 GLN 86 - HB3 GLN 89 far 0 79 0 - 8.5-10.4 HB2 GLN 19 - HB3 GLN 89 far 0 84 0 - 9.4-16.4 Violated in 0 structures by 0.00 A. Peak 3516 from cnoeabs.peaks (8.79, 1.95, 30.41 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.96: * H ILE 90 + HB3 GLN 89 OK 96 100 100 96 2.0-4.5 4.7=88, 4.6/3508=51...(5) H ASN 85 - HB3 GLN 89 far 0 91 0 - 7.5-12.7 Violated in 1 structures by 0.00 A. Peak 3517 from cnoeabs.peaks (8.32, 2.25, 34.01 ppm; 4.41 A): 2 out of 4 assignments used, quality = 1.00: * H GLN 89 + HG2 GLN 89 OK 100 100 100 100 1.9-4.5 3508/3.0=72, 4.9=71...(14) H GLN 89 + HG3 GLN 89 OK 99 99 100 100 2.5-4.8 3508/3.0=72, 4.9=71...(13) H GLN 89 - HG2 GLN 86 far 0 59 0 - 7.5-9.1 H GLN 89 - HG2 GLN 96 far 0 83 0 - 9.3-15.8 Violated in 0 structures by 0.00 A. Peak 3518 from cnoeabs.peaks (4.50, 2.25, 34.01 ppm; 3.71 A): 4 out of 11 assignments used, quality = 1.00: * HA GLN 89 + HG2 GLN 89 OK 100 100 100 100 2.2-3.7 4.0=77, 3495/1.8=38...(23) HA GLN 89 + HG3 GLN 89 OK 99 99 100 100 2.1-4.2 4.0=77, 3495/1.8=37...(22) HA LYS 88 + HG2 GLN 89 OK 63 100 80 79 3.3-6.5 3401/4.9=34, 3509/3.0=19...(14) HA LYS 88 + HG3 GLN 89 OK 34 98 45 78 3.5-6.6 3401/4.9=34, 3509/3.0=19...(13) HA GLN 19 - HG2 GLN 89 far 10 100 10 - 4.9-15.4 HA PRO 100 - HG2 GLN 96 far 8 83 10 - 4.9-11.2 HA GLN 19 - HG3 GLN 89 far 0 98 0 - 5.9-15.4 HA LYS 88 - HG2 GLN 86 far 0 58 0 - 6.9-7.9 HA GLN 89 - HG2 GLN 86 far 0 59 0 - 8.7-10.9 HA LYS 88 - HG2 GLN 96 far 0 82 0 - 9.2-18.1 HA GLN 89 - HG2 GLN 96 far 0 83 0 - 9.5-15.2 Violated in 0 structures by 0.00 A. Peak 3519 from cnoeabs.peaks (1.86, 2.25, 34.01 ppm; 3.09 A): 4 out of 12 assignments used, quality = 1.00: * HB2 GLN 89 + HG2 GLN 89 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLN 89 + HG3 GLN 89 OK 99 99 100 100 2.2-3.0 3.0=100 HB3 GLN 96 + HG2 GLN 96 OK 77 77 100 100 2.3-3.0 3.0=100 HB3 GLN 86 + HG2 GLN 86 OK 42 42 100 100 2.4-3.0 3.0=100 HB3 GLN 86 - HG2 GLN 89 far 0 82 0 - 5.7-9.0 HB3 GLN 86 - HG3 GLN 89 far 0 79 0 - 5.7-10.0 HB VAL 103 - HG2 GLN 96 far 0 80 0 - 6.4-15.7 HB2 LEU 17 - HG2 GLN 89 far 0 100 0 - 7.6-16.7 HB2 LEU 17 - HG3 GLN 89 far 0 99 0 - 8.2-16.6 HB VAL 76 - HG2 GLN 96 far 0 78 0 - 9.4-15.9 HB2 GLN 89 - HG2 GLN 86 far 0 59 0 - 9.5-12.5 HB3 LEU 12 - HG2 GLN 96 far 0 83 0 - 9.9-17.1 Violated in 0 structures by 0.00 A. Peak 3520 from cnoeabs.peaks (1.95, 2.25, 34.01 ppm; 3.10 A): 2 out of 19 assignments used, quality = 1.00: * HB3 GLN 89 + HG2 GLN 89 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLN 89 + HG3 GLN 89 OK 99 99 100 100 2.2-3.0 3.0=100 HG13 ILE 90 - HG2 GLN 89 far 5 100 5 - 4.1-9.2 HG13 ILE 90 - HG3 GLN 89 far 5 99 5 - 4.5-9.4 HG13 ILE 90 - HG2 GLN 96 far 4 83 5 - 4.1-14.9 HB2 GLU 94 - HG3 GLN 89 far 4 81 5 - 4.3-16.7 HB ILE 90 - HG2 GLN 96 far 0 52 0 - 4.8-13.4 HB ILE 90 - HG2 GLN 89 far 0 71 0 - 5.1-8.8 HB2 GLU 94 - HG2 GLN 89 far 0 84 0 - 5.7-16.3 HB ILE 90 - HG3 GLN 89 far 0 69 0 - 5.8-8.7 HB2 GLU 94 - HG2 GLN 96 far 0 63 0 - 6.6-9.1 HB3 GLN 19 - HG2 GLN 89 far 0 84 0 - 7.0-17.7 HG3 PRO 100 - HG2 GLN 96 far 0 81 0 - 7.8-13.9 HB3 GLN 19 - HG3 GLN 89 far 0 81 0 - 8.0-17.5 HG2 PRO 100 - HG2 GLN 96 far 0 81 0 - 8.5-12.8 HB2 GLU 94 - HG2 GLN 86 far 0 43 0 - 8.9-20.9 HG13 ILE 90 - HG2 GLN 86 far 0 59 0 - 9.3-15.0 HB3 GLU 101 - HG2 GLN 96 far 0 82 0 - 9.5-15.2 HB3 GLN 89 - HG2 GLN 86 far 0 59 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 3521 from cnoeabs.peaks (2.25, 2.25, 34.01 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 GLN 89 + HG2 GLN 89 OK 100 100 - 100 HG3 GLN 89 + HG3 GLN 89 OK 97 97 - 100 HG2 GLN 96 + HG2 GLN 96 OK 72 72 - 100 HG2 GLN 86 + HG2 GLN 86 OK 28 28 - 100 Peak 3522 from cnoeabs.peaks (2.24, 2.25, 34.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 GLN 89 + HG3 GLN 89 OK 99 99 - 100 HG2 GLN 89 + HG2 GLN 89 OK 99 99 - 100 HG2 GLN 96 + HG2 GLN 96 OK 59 59 - 100 Reference assignment not found: HG3 GLN 89 - HG2 GLN 89 Peak 3523 from cnoeabs.peaks (6.74, 2.25, 34.01 ppm; 4.97 A): 3 out of 6 assignments used, quality = 1.00: * HE21 GLN 89 + HG2 GLN 89 OK 100 100 100 100 2.1-3.6 3.5=100 HE21 GLN 89 + HG3 GLN 89 OK 99 99 100 100 2.1-3.6 3.5=100 HE21 GLN 86 + HG2 GLN 86 OK 45 45 100 100 4.0-4.1 3.5=100 HE21 GLN 86 - HG2 GLN 89 far 0 87 0 - 7.5-11.4 HE21 GLN 86 - HG3 GLN 89 far 0 84 0 - 7.6-13.0 HE21 GLN 89 - HG2 GLN 86 far 0 59 0 - 8.3-14.0 Violated in 0 structures by 0.00 A. Peak 3524 from cnoeabs.peaks (7.43, 2.25, 34.01 ppm; 4.18 A): 3 out of 11 assignments used, quality = 1.00: * HE22 GLN 89 + HG2 GLN 89 OK 100 100 100 100 3.4-4.1 3.5=100 HE22 GLN 89 + HG3 GLN 89 OK 99 99 100 100 3.4-4.1 3.5=100 H GLY 97 + HG2 GLN 96 OK 75 82 100 92 2.4-5.4 4.9=63, 7213/7209=49...(9) HZ2 TRP 16 - HG2 GLN 89 poor 18 59 30 - 3.0-12.4 HZ2 TRP 16 - HG3 GLN 89 poor 17 57 30 - 2.7-13.5 HZ3 TRP 16 - HG2 GLN 89 far 10 99 10 - 5.1-14.9 HZ3 TRP 16 - HG3 GLN 89 far 0 97 0 - 5.7-14.5 HZ2 TRP 16 - HG2 GLN 96 far 0 43 0 - 8.0-15.4 HZ3 TRP 16 - HG2 GLN 96 far 0 80 0 - 8.4-15.5 HZ2 TRP 16 - HG2 GLN 86 far 0 28 0 - 9.4-12.3 HE22 GLN 89 - HG2 GLN 86 far 0 59 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 3526 from cnoeabs.peaks (8.32, 2.24, 34.01 ppm; 4.45 A): 2 out of 3 assignments used, quality = 1.00: * H GLN 89 + HG3 GLN 89 OK 100 100 100 100 2.5-4.8 4.9=73, 3508/3.0=72...(13) H GLN 89 + HG2 GLN 89 OK 99 99 100 100 1.9-4.5 4.9=73, 3508/3.0=72...(14) H GLN 89 - HG2 GLN 96 far 0 69 0 - 9.3-15.8 Violated in 0 structures by 0.00 A. Peak 3527 from cnoeabs.peaks (4.50, 2.24, 34.01 ppm; 3.65 A): 4 out of 11 assignments used, quality = 1.00: * HA GLN 89 + HG3 GLN 89 OK 100 100 100 100 2.1-4.2 4.0=73, 3495/1.8=36...(22) HA GLN 89 + HG2 GLN 89 OK 99 99 100 100 2.2-3.7 4.0=73, 3495/1.8=37...(23) HA LYS 88 + HG2 GLN 89 OK 61 98 80 77 3.3-6.5 3401/4.9=33, 3509/3.0=18...(14) HA LYS 88 + HG3 GLN 89 OK 30 100 40 76 3.5-6.6 3401/4.9=33, 3509/3.0=18...(13) HA GLN 19 - HG2 GLN 89 far 10 98 10 - 4.9-15.4 HA PRO 100 - HG2 GLN 96 far 7 69 10 - 4.9-11.2 HA GLN 19 - HG3 GLN 89 far 0 100 0 - 5.9-15.4 HA PRO 100 - HG3 GLN 96 far 0 56 0 - 6.1-10.7 HA LYS 88 - HG2 GLN 96 far 0 68 0 - 9.2-18.1 HA GLN 89 - HG2 GLN 96 far 0 69 0 - 9.5-15.2 HA GLN 89 - HG3 GLN 96 far 0 56 0 - 9.9-15.4 Violated in 0 structures by 0.00 A. Peak 3528 from cnoeabs.peaks (1.86, 2.24, 34.01 ppm; 3.06 A): 4 out of 12 assignments used, quality = 1.00: * HB2 GLN 89 + HG3 GLN 89 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLN 89 + HG2 GLN 89 OK 99 99 100 100 2.2-3.0 3.0=100 HB3 GLN 96 + HG2 GLN 96 OK 63 63 100 100 2.3-3.0 3.0=100 HB3 GLN 96 + HG3 GLN 96 OK 51 51 100 100 2.2-3.0 3.0=100 HB3 GLN 86 - HG2 GLN 89 far 0 79 0 - 5.7-9.0 HB3 GLN 86 - HG3 GLN 89 far 0 82 0 - 5.7-10.0 HB VAL 103 - HG2 GLN 96 far 0 65 0 - 6.4-15.7 HB VAL 103 - HG3 GLN 96 far 0 53 0 - 6.9-15.5 HB2 LEU 17 - HG2 GLN 89 far 0 99 0 - 7.6-16.7 HB2 LEU 17 - HG3 GLN 89 far 0 100 0 - 8.2-16.6 HB VAL 76 - HG2 GLN 96 far 0 64 0 - 9.4-15.9 HB3 LEU 12 - HG2 GLN 96 far 0 68 0 - 9.9-17.1 Violated in 0 structures by 0.00 A. Peak 3529 from cnoeabs.peaks (1.95, 2.24, 34.01 ppm; 3.06 A): 2 out of 21 assignments used, quality = 1.00: * HB3 GLN 89 + HG3 GLN 89 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLN 89 + HG2 GLN 89 OK 99 99 100 100 2.4-3.0 3.0=100 HG13 ILE 90 - HG3 GLN 89 far 5 100 5 - 4.5-9.4 HG13 ILE 90 - HG2 GLN 89 far 5 99 5 - 4.1-9.2 HB2 GLU 94 - HG3 GLN 89 far 4 84 5 - 4.3-16.7 HG13 ILE 90 - HG2 GLN 96 far 3 69 5 - 4.1-14.9 HG13 ILE 90 - HG3 GLN 96 far 3 56 5 - 4.0-15.3 HB ILE 90 - HG2 GLN 96 far 0 42 0 - 4.8-13.4 HB ILE 90 - HG2 GLN 89 far 0 69 0 - 5.1-8.8 HB ILE 90 - HG3 GLN 96 far 0 33 0 - 5.2-13.6 HB2 GLU 94 - HG2 GLN 89 far 0 81 0 - 5.7-16.3 HB ILE 90 - HG3 GLN 89 far 0 71 0 - 5.8-8.7 HB2 GLU 94 - HG3 GLN 96 far 0 41 0 - 6.3-9.0 HB2 GLU 94 - HG2 GLN 96 far 0 51 0 - 6.6-9.1 HB3 GLN 19 - HG2 GLN 89 far 0 81 0 - 7.0-17.7 HG3 PRO 100 - HG2 GLN 96 far 0 67 0 - 7.8-13.9 HB3 GLN 19 - HG3 GLN 89 far 0 84 0 - 8.0-17.5 HG2 PRO 100 - HG2 GLN 96 far 0 67 0 - 8.5-12.8 HG3 PRO 100 - HG3 GLN 96 far 0 55 0 - 9.0-13.1 HB3 GLU 101 - HG2 GLN 96 far 0 67 0 - 9.5-15.2 HG2 PRO 100 - HG3 GLN 96 far 0 55 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 3530 from cnoeabs.peaks (2.25, 2.24, 34.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 GLN 89 + HG3 GLN 89 OK 99 99 - 100 HG2 GLN 89 + HG2 GLN 89 OK 99 99 - 100 HG2 GLN 96 + HG2 GLN 96 OK 59 59 - 100 Reference assignment not found: HG2 GLN 89 - HG3 GLN 89 Peak 3531 from cnoeabs.peaks (2.24, 2.24, 34.01 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 GLN 89 + HG3 GLN 89 OK 100 100 - 100 HG2 GLN 89 + HG2 GLN 89 OK 97 97 - 100 HG2 GLN 96 + HG2 GLN 96 OK 47 47 - 100 HG3 GLN 96 + HG3 GLN 96 OK 30 30 - 100 Peak 3532 from cnoeabs.peaks (6.74, 2.24, 34.01 ppm; 4.94 A): 2 out of 4 assignments used, quality = 1.00: * HE21 GLN 89 + HG3 GLN 89 OK 100 100 100 100 2.1-3.6 3.5=100 HE21 GLN 89 + HG2 GLN 89 OK 99 99 100 100 2.1-3.6 3.5=100 HE21 GLN 86 - HG2 GLN 89 far 0 84 0 - 7.5-11.4 HE21 GLN 86 - HG3 GLN 89 far 0 87 0 - 7.6-13.0 Violated in 0 structures by 0.00 A. Peak 3533 from cnoeabs.peaks (7.43, 2.24, 34.01 ppm; 4.18 A): 4 out of 12 assignments used, quality = 1.00: * HE22 GLN 89 + HG3 GLN 89 OK 100 100 100 100 3.4-4.1 3.5=100 HE22 GLN 89 + HG2 GLN 89 OK 99 99 100 100 3.4-4.1 3.5=100 H GLY 97 + HG2 GLN 96 OK 61 68 100 91 2.4-5.4 4.9=63, 7213/4.8=43...(9) H GLY 97 + HG3 GLN 96 OK 50 55 100 90 2.5-5.2 4.9=63, 7213/4.8=43...(8) HZ2 TRP 16 - HG3 GLN 89 poor 18 59 30 - 2.7-13.5 HZ2 TRP 16 - HG2 GLN 89 poor 17 57 30 - 3.0-12.4 HZ3 TRP 16 - HG2 GLN 89 far 10 97 10 - 5.1-14.9 HZ3 TRP 16 - HG3 GLN 89 far 0 99 0 - 5.7-14.5 HZ2 TRP 16 - HG3 GLN 96 far 0 27 0 - 8.0-13.7 HZ2 TRP 16 - HG2 GLN 96 far 0 34 0 - 8.0-15.4 HZ3 TRP 16 - HG2 GLN 96 far 0 66 0 - 8.4-15.5 HZ3 TRP 16 - HG3 GLN 96 far 0 54 0 - 9.4-14.8 Violated in 0 structures by 0.00 A. Peak 3535 from cnoeabs.peaks (8.79, 4.68, 59.00 ppm; 5.17 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 90 + HA ILE 90 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3536 from cnoeabs.peaks (4.68, 4.68, 59.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 90 + HA ILE 90 OK 100 100 - 100 Peak 3537 from cnoeabs.peaks (1.99, 4.68, 59.00 ppm; 4.71 A): 4 out of 4 assignments used, quality = 1.00: * HB ILE 90 + HA ILE 90 OK 100 100 100 100 2.3-3.0 3.0=100 HG13 ILE 90 + HA ILE 90 OK 71 71 100 100 2.3-4.1 3.8=100 HB2 GLU 94 + HA ILE 90 OK 51 100 55 93 3.0-11.3 ~10117=35, ~10114=35...(17) HB3 GLN 89 + HA ILE 90 OK 48 71 100 67 4.0-5.9 3516/3.0=50, ~9612=28...(4) Violated in 0 structures by 0.00 A. Peak 3538 from cnoeabs.peaks (0.78, 4.68, 59.00 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 90 + HA ILE 90 OK 100 100 100 100 2.1-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 3539 from cnoeabs.peaks (2.13, 4.68, 59.00 ppm; 6.00 A): 3 out of 3 assignments used, quality = 1.00: * HG12 ILE 90 + HA ILE 90 OK 100 100 100 100 2.6-4.2 3.8=100 HG2 GLU 94 + HA ILE 90 OK 84 99 85 100 3.8-10.8 10114/3.2=92...(21) HB3 GLU 94 + HA ILE 90 OK 81 96 85 99 2.6-13.0 ~10117=59, ~10114=59...(18) Violated in 0 structures by 0.00 A. Peak 3540 from cnoeabs.peaks (1.95, 4.68, 59.00 ppm; 4.90 A): 4 out of 4 assignments used, quality = 1.00: * HG13 ILE 90 + HA ILE 90 OK 100 100 100 100 2.3-4.1 3.8=100 HB3 GLN 89 + HA ILE 90 OK 84 100 100 84 4.0-5.9 3516/3.0=74, ~9612=30...(4) HB ILE 90 + HA ILE 90 OK 71 71 100 100 2.3-3.0 3.0=100 HB2 GLU 94 + HA ILE 90 OK 47 84 60 94 3.0-11.3 ~10117=39, ~10114=39...(17) Violated in 0 structures by 0.00 A. Peak 3542 from cnoeabs.peaks (8.79, 1.99, 40.47 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 90 + HB ILE 90 OK 100 100 100 100 2.5-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 3543 from cnoeabs.peaks (4.68, 1.99, 40.47 ppm; 4.29 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 90 + HB ILE 90 OK 100 100 100 100 2.3-3.0 3.0=100 HA TRP 16 - HB ILE 90 far 0 79 0 - 6.0-11.8 HA ASN 108 - HB ILE 90 far 0 99 0 - 9.1-22.2 HA LEU 12 - HB3 LEU 70 far 0 49 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 3544 from cnoeabs.peaks (1.99, 1.99, 40.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB ILE 90 + HB ILE 90 OK 100 100 - 100 HB3 LEU 70 + HB3 LEU 70 OK 24 24 - 100 Peak 3545 from cnoeabs.peaks (0.78, 1.99, 40.47 ppm; 3.56 A): 3 out of 9 assignments used, quality = 1.00: * QG2 ILE 90 + HB ILE 90 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 69 + HB3 LEU 70 OK 49 49 100 99 3.4-4.0 9799/2.9=52, 8577/3.1=50...(21) QD1 ILE 67 + HB3 LEU 70 OK 37 41 95 95 3.2-5.7 8429/3.1=31...(21) HG2 LYS 52 - HB3 LEU 70 far 0 46 0 - 5.2-7.8 HB3 LEU 55 - HB3 LEU 70 far 0 46 0 - 6.8-8.8 QD1 ILE 23 - HB3 LEU 70 far 0 35 0 - 6.9-7.4 QD2 LEU 36 - HB3 LEU 70 far 0 47 0 - 8.6-10.0 QG2 ILE 23 - HB3 LEU 70 far 0 39 0 - 9.1-9.6 QG2 ILE 23 - HB ILE 90 far 0 90 0 - 9.9-15.9 Violated in 0 structures by 0.00 A. Peak 3546 from cnoeabs.peaks (2.13, 1.99, 40.47 ppm; 4.03 A): 3 out of 7 assignments used, quality = 1.00: * HG12 ILE 90 + HB ILE 90 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 94 + HB ILE 90 OK 52 96 55 99 2.0-12.1 ~10117=33, ~10114=33...(33) HG2 GLU 94 + HB ILE 90 OK 39 99 40 100 2.6-9.5 10114/2.1=64...(42) HG2 GLU 63 - HB3 LEU 70 far 0 24 0 - 7.3-8.8 HG3 GLU 63 - HB3 LEU 70 far 0 25 0 - 7.5-8.3 HB2 GLU 63 - HB3 LEU 70 far 0 24 0 - 9.6-10.5 HB3 GLU 54 - HB3 LEU 70 far 0 48 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 3547 from cnoeabs.peaks (1.95, 1.99, 40.47 ppm; diagonal): 2 out of 2 assignments used, quality = 0.85: HB ILE 90 + HB ILE 90 OK 71 71 - 100 HB3 LEU 70 + HB3 LEU 70 OK 49 49 - 100 Reference assignment not found: HG13 ILE 90 - HB ILE 90 Peak 3548 from cnoeabs.peaks (0.66, 1.99, 40.47 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 90 + HB ILE 90 OK 100 100 100 100 2.1-3.2 3.2=100 QD2 LEU 12 - HB3 LEU 70 far 0 29 0 - 6.6-7.2 QG2 VAL 21 - HB ILE 90 far 0 65 0 - 7.3-12.7 Violated in 0 structures by 0.00 A. Peak 3549 from cnoeabs.peaks (8.79, 0.78, 16.92 ppm; 3.71 A): 2 out of 3 assignments used, quality = 0.99: * H ILE 90 + QG2 ILE 90 OK 97 100 100 97 1.9-3.9 4.0=81, 3570/3.2=38...(10) H ILE 23 + QG2 ILE 23 OK 80 80 100 100 2.9-3.4 4.0=79, 3.0/620=53...(10) H ASN 85 - QG2 ILE 90 far 0 91 0 - 7.5-11.4 Violated in 0 structures by 0.00 A. Peak 3550 from cnoeabs.peaks (4.68, 0.78, 16.92 ppm; 3.83 A): 1 out of 10 assignments used, quality = 1.00: * HA ILE 90 + QG2 ILE 90 OK 100 100 100 100 2.1-3.2 3.2=100 HA TRP 16 - QG2 ILE 90 far 12 79 15 - 4.8-10.1 HA LEU 12 - QG2 ILE 23 far 0 87 0 - 5.5-6.3 HA HIS 7 - QG2 ILE 28 far 0 100 0 - 6.1-7.1 HA TRP 16 - QG2 ILE 23 far 0 63 0 - 6.3-6.8 HA SER 105 - QG2 ILE 90 far 0 99 0 - 8.9-15.6 HA SER 105 - QG2 ILE 23 far 0 84 0 - 9.1-10.2 HA LEU 36 - QG2 ILE 28 far 0 68 0 - 9.2-9.9 HA ASN 108 - QG2 ILE 90 far 0 99 0 - 9.2-18.7 HA LEU 12 - QG2 ILE 28 far 0 100 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 3551 from cnoeabs.peaks (1.99, 0.78, 16.92 ppm; 3.07 A): 3 out of 21 assignments used, quality = 1.00: * HB ILE 90 + QG2 ILE 90 OK 100 100 100 100 2.1-2.1 2.1=100 HG13 ILE 90 + QG2 ILE 90 OK 69 71 100 97 2.1-3.2 3.2=89, 2.1/3573=30...(15) HB2 GLU 94 + QG2 ILE 90 OK 46 100 55 84 2.1-9.4 3.0/10117=29...(20) HB3 GLN 89 - QG2 ILE 90 far 7 71 10 - 3.8-7.0 HB2 LYS 31 - QG2 ILE 28 far 0 99 0 - 5.2-7.1 HB3 GLN 27 - QG2 ILE 28 far 0 98 0 - 6.0-7.0 HB2 GLN 27 - QG2 ILE 28 far 0 97 0 - 6.0-7.1 HB2 GLN 72 - QG2 ILE 23 far 0 87 0 - 6.4-8.2 HB VAL 69 - QG2 ILE 23 far 0 81 0 - 6.6-7.8 HB VAL 6 - QG2 ILE 28 far 0 99 0 - 7.4-10.3 HB3 GLN 19 - QG2 ILE 90 far 0 100 0 - 8.3-15.7 HB3 LEU 70 - QG2 ILE 23 far 0 48 0 - 9.1-9.6 HG2 PRO 100 - QG2 ILE 23 far 0 69 0 - 9.2-12.3 HG2 PRO 100 - QG2 ILE 90 far 0 85 0 - 9.5-19.4 HB2 GLN 72 - QG2 ILE 90 far 0 100 0 - 9.5-19.1 HG13 ILE 90 - QG2 ILE 23 far 0 57 0 - 9.5-16.3 HB VAL 69 - QG2 ILE 28 far 0 95 0 - 9.5-11.2 HG3 PRO 100 - QG2 ILE 23 far 0 69 0 - 9.7-13.3 HB ILE 90 - QG2 ILE 23 far 0 88 0 - 9.9-15.9 HG3 PRO 100 - QG2 ILE 90 far 0 85 0 - 9.9-19.0 HB2 GLU 54 - QG2 ILE 23 far 0 62 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 3552 from cnoeabs.peaks (0.78, 0.78, 16.92 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG2 ILE 90 + QG2 ILE 90 OK 100 100 - 100 QG2 ILE 28 + QG2 ILE 28 OK 100 100 - 100 QG2 ILE 23 + QG2 ILE 23 OK 73 73 - 100 Peak 3553 from cnoeabs.peaks (2.13, 0.78, 16.92 ppm; 4.00 A): 3 out of 5 assignments used, quality = 1.00: * HG12 ILE 90 + QG2 ILE 90 OK 100 100 100 100 2.1-3.2 3.2=100 HB3 GLU 94 + QG2 ILE 90 OK 67 96 70 99 1.9-10.7 3.0/10117=52...(26) HG2 GLU 94 + QG2 ILE 90 OK 59 99 60 100 2.7-8.6 10114=78, 1.8/10117=66...(30) HG12 ILE 90 - QG2 ILE 23 far 0 88 0 - 9.4-15.6 HB3 GLU 54 - QG2 ILE 23 far 0 86 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 3554 from cnoeabs.peaks (1.95, 0.78, 16.92 ppm; 3.18 A): 3 out of 23 assignments used, quality = 1.00: * HG13 ILE 90 + QG2 ILE 90 OK 99 100 100 99 2.1-3.2 3.2=99 HB ILE 90 + QG2 ILE 90 OK 71 71 100 100 2.1-2.1 2.1=100 HB2 GLU 94 + QG2 ILE 90 OK 44 84 60 87 2.1-9.4 3.0/10117=32...(20) HB3 GLN 89 - QG2 ILE 90 far 15 100 15 - 3.8-7.0 HB2 LYS 31 - QG2 ILE 28 far 0 84 0 - 5.2-7.1 HB3 GLN 27 - QG2 ILE 28 far 0 86 0 - 6.0-7.0 HB2 GLN 27 - QG2 ILE 28 far 0 90 0 - 6.0-7.1 HB2 GLN 72 - QG2 ILE 23 far 0 48 0 - 6.4-8.2 HB VAL 69 - QG2 ILE 23 far 0 78 0 - 6.6-7.8 HB3 GLU 101 - QG2 ILE 28 far 0 99 0 - 7.9-12.9 HB3 GLN 19 - QG2 ILE 90 far 0 84 0 - 8.3-15.7 HB3 GLU 101 - QG2 ILE 23 far 0 86 0 - 8.4-10.4 HB3 LEU 70 - QG2 ILE 23 far 0 87 0 - 9.1-9.6 HG3 PRO 43 - QG2 ILE 23 far 0 65 0 - 9.2-10.8 HG2 PRO 100 - QG2 ILE 23 far 0 86 0 - 9.2-12.3 HG2 PRO 100 - QG2 ILE 90 far 0 99 0 - 9.5-19.4 HB2 GLN 72 - QG2 ILE 90 far 0 61 0 - 9.5-19.1 HG13 ILE 90 - QG2 ILE 23 far 0 88 0 - 9.5-16.3 HB VAL 69 - QG2 ILE 28 far 0 93 0 - 9.5-11.2 HG3 PRO 100 - QG2 ILE 23 far 0 86 0 - 9.7-13.3 HB ILE 90 - QG2 ILE 23 far 0 57 0 - 9.9-15.9 HG3 PRO 100 - QG2 ILE 90 far 0 99 0 - 9.9-19.0 HB2 GLU 54 - QG2 ILE 23 far 0 88 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 3555 from cnoeabs.peaks (0.66, 0.78, 16.92 ppm; 2.40 A): 4 out of 8 assignments used, quality = 0.98: QD1 ILE 28 + QG2 ILE 28 OK 86 88 100 97 1.7-3.2 2.1/763=42, 3.2=41...(32) * QD1 ILE 90 + QG2 ILE 90 OK 70 100 100 70 1.8-3.3 3.2=42, 2.1/2563=16...(16) QD2 LEU 12 + QG2 ILE 23 OK 36 57 100 64 2.8-3.6 2.1/8931=15, 8777/2.1=11...(19) QG2 VAL 21 + QG2 ILE 23 OK 26 51 100 50 2.8-3.5 11149=34, 2.1/8141=10...(7) QG2 VAL 21 - QG2 ILE 90 far 0 65 0 - 5.2-10.7 QD2 LEU 12 - QG2 ILE 90 far 0 71 0 - 7.4-15.0 QD1 ILE 90 - QG2 ILE 23 far 0 88 0 - 8.0-13.9 QD2 LEU 12 - QG2 ILE 28 far 0 70 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 3556 from cnoeabs.peaks (8.79, 2.13, 29.27 ppm; 4.25 A): 3 out of 4 assignments used, quality = 0.99: * H ILE 90 + HG12 ILE 90 OK 98 100 100 98 2.0-5.0 4.7=76, 3570/2.1=61...(7) H GLU 63 + HB2 GLU 63 OK 58 58 100 100 2.3-2.6 4.0=100 H ILE 90 + HB3 GLU 94 OK 26 95 40 68 4.2-12.6 3570/3562=18...(10) H ASN 85 - HG12 ILE 90 far 0 91 0 - 9.4-16.2 Violated in 0 structures by 0.00 A. Peak 3558 from cnoeabs.peaks (1.99, 2.13, 29.27 ppm; 2.59 A): 4 out of 18 assignments used, quality = 1.00: HB2 GLU 94 + HB3 GLU 94 OK 93 93 100 100 1.8-1.8 1.8=100 * HB ILE 90 + HG12 ILE 90 OK 84 100 100 84 2.3-3.0 3.0=64, ~3554=11...(11) HB2 GLU 54 + HB3 GLU 54 OK 74 74 100 100 1.8-1.8 1.8=100 HG13 ILE 90 + HG12 ILE 90 OK 71 71 100 100 1.8-1.8 1.8=100 HB2 GLU 94 - HG12 ILE 90 poor 20 100 20 - 2.2-9.2 HB ILE 90 - HB3 GLU 94 poor 20 95 30 70 2.0-12.1 ~10117=11, ~10114=11...(27) HG13 ILE 90 - HB3 GLU 94 poor 19 63 30 - 2.0-10.4 HB3 GLN 89 - HG12 ILE 90 far 4 71 5 - 3.9-9.0 HB3 GLN 89 - HB3 GLU 94 far 3 63 5 - 4.1-16.5 HB3 PRO 100 - HB3 GLU 94 far 0 93 0 - 7.1-14.5 HB VAL 69 - HB3 GLU 54 far 0 94 0 - 8.2-9.2 HB2 GLN 27 - HB3 GLU 54 far 0 96 0 - 8.4-10.9 HB3 GLN 27 - HB3 GLU 54 far 0 98 0 - 8.8-10.7 HG3 PRO 100 - HB3 GLU 94 far 0 76 0 - 9.2-14.0 HG2 PRO 100 - HB3 GLU 94 far 0 76 0 - 9.6-14.6 HB3 LEU 70 - HB2 GLU 63 far 0 30 0 - 9.6-10.5 HB3 LEU 70 - HB3 GLU 54 far 0 59 0 - 9.7-11.0 HB VAL 6 - HB2 GLU 63 far 0 58 0 - 10.0-18.9 Violated in 0 structures by 0.00 A. Peak 3559 from cnoeabs.peaks (0.78, 2.13, 29.27 ppm; 4.48 A): 5 out of 14 assignments used, quality = 1.00: * QG2 ILE 90 + HG12 ILE 90 OK 100 100 100 100 2.1-3.2 3.2=100 QD2 LEU 36 + HB3 GLU 54 OK 75 98 95 81 4.3-6.2 8247/9189=34...(10) QG2 ILE 90 + HB3 GLU 94 OK 66 95 70 100 1.9-10.7 10117/3.0=60...(26) HB3 LEU 55 + HB3 GLU 54 OK 56 96 75 78 5.1-6.2 4.0/1638=61, ~1973=19...(7) QD1 ILE 67 + HB2 GLU 63 OK 50 50 100 100 3.8-5.2 9750/3.0=67, 8441/4.4=44...(21) QG2 VAL 69 - HB3 GLU 54 poor 10 99 40 24 5.7-6.6 8455/1449=17...(3) HG2 LYS 52 - HB3 GLU 54 far 0 96 0 - 6.2-7.9 QD1 ILE 23 - HB3 GLU 54 far 0 80 0 - 7.0-8.2 HB3 LEU 55 - HB2 GLU 63 far 0 56 0 - 7.7-9.1 QD1 ILE 67 - HB3 GLU 54 far 0 89 0 - 8.8-11.9 QG2 VAL 69 - HB2 GLU 63 far 0 60 0 - 8.9-9.5 QG2 ILE 23 - HG12 ILE 90 far 0 90 0 - 9.4-15.6 QG2 ILE 23 - HB3 GLU 54 far 0 87 0 - 9.6-10.8 QD1 ILE 11 - HB3 GLU 94 far 0 88 0 - 9.7-17.4 Violated in 0 structures by 0.00 A. Peak 3560 from cnoeabs.peaks (2.13, 2.13, 29.27 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG12 ILE 90 + HG12 ILE 90 OK 100 100 - 100 HB3 GLU 54 + HB3 GLU 54 OK 98 98 - 100 HB3 GLU 94 + HB3 GLU 94 OK 88 88 - 100 HB2 GLU 63 + HB2 GLU 63 OK 30 30 - 100 Peak 3561 from cnoeabs.peaks (1.95, 2.13, 29.27 ppm; 2.48 A): 5 out of 17 assignments used, quality = 1.00: * HG13 ILE 90 + HG12 ILE 90 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 54 + HB3 GLU 54 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 GLU 94 + HB3 GLU 94 OK 75 75 100 100 1.8-1.8 1.8=100 HB ILE 90 + HG12 ILE 90 OK 56 71 100 79 2.3-3.0 3.0=56, ~3554=10...(11) HB3 GLU 63 + HB2 GLU 63 OK 56 56 100 100 1.8-1.8 1.8=100 HB ILE 90 - HB3 GLU 94 poor 19 63 30 - 2.0-12.1 HG13 ILE 90 - HB3 GLU 94 poor 18 95 30 65 2.0-10.4 ~10115=11, ~10118=10...(24) HB2 GLU 94 - HG12 ILE 90 poor 17 84 20 - 2.2-9.2 HB3 GLN 89 - HG12 ILE 90 far 5 100 5 - 3.9-9.0 HB3 GLN 89 - HB3 GLU 94 far 0 95 0 - 4.1-16.5 HB VAL 69 - HB3 GLU 54 far 0 92 0 - 8.2-9.2 HB2 GLN 27 - HB3 GLU 54 far 0 88 0 - 8.4-10.9 HB3 GLN 27 - HB3 GLU 54 far 0 84 0 - 8.8-10.7 HG3 PRO 100 - HB3 GLU 94 far 0 93 0 - 9.2-14.0 HG2 PRO 100 - HB3 GLU 94 far 0 93 0 - 9.6-14.6 HB3 LEU 70 - HB2 GLU 63 far 0 59 0 - 9.6-10.5 HB3 LEU 70 - HB3 GLU 54 far 0 99 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 3562 from cnoeabs.peaks (0.66, 2.13, 29.27 ppm; 3.94 A): 2 out of 6 assignments used, quality = 1.00: * QD1 ILE 90 + HG12 ILE 90 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 90 + HB3 GLU 94 OK 71 95 75 99 1.9-8.4 10115/3.0=63...(23) QG2 VAL 21 - HG12 ILE 90 far 0 65 0 - 6.8-12.3 QD2 LEU 12 - HB3 GLU 54 far 0 69 0 - 9.6-10.7 QG2 VAL 21 - HB3 GLU 94 far 0 57 0 - 9.7-13.2 QD2 LEU 12 - HG12 ILE 90 far 0 71 0 - 9.8-16.9 Violated in 0 structures by 0.00 A. Peak 3563 from cnoeabs.peaks (8.79, 1.95, 29.27 ppm; 3.57 A): 2 out of 4 assignments used, quality = 0.99: H GLU 63 + HB3 GLU 63 OK 95 95 100 100 2.5-2.8 6823=98, 6822/1.8=80...(12) * H ILE 90 + HG13 ILE 90 OK 87 100 100 87 1.9-4.9 4.7=45, 3570/2.1=40...(8) H ILE 90 - HB2 GLU 94 far 8 82 10 - 5.0-11.6 H ASN 85 - HG13 ILE 90 far 0 91 0 - 9.4-15.3 Violated in 0 structures by 0.00 A. Peak 3565 from cnoeabs.peaks (1.99, 1.95, 29.27 ppm; diagonal): 4 out of 4 assignments used, quality = 0.99: HB2 GLU 94 + HB2 GLU 94 OK 80 80 - 100 HB2 GLU 54 + HB2 GLU 54 OK 76 76 - 100 HG13 ILE 90 + HG13 ILE 90 OK 71 71 - 100 HB2 GLN 72 + HB2 GLN 72 OK 61 61 - 100 Reference assignment not found: HB ILE 90 - HG13 ILE 90 Peak 3566 from cnoeabs.peaks (0.78, 1.95, 29.27 ppm; 4.20 A): 5 out of 25 assignments used, quality = 1.00: * QG2 ILE 90 + HG13 ILE 90 OK 100 100 100 100 2.1-3.2 3.2=100 QD1 ILE 67 + HB3 GLU 63 OK 87 87 100 100 3.0-5.2 10469/1.8=76...(23) QD2 LEU 36 + HB2 GLU 54 OK 84 99 100 85 3.7-5.5 8247/9192=33, 9169=24...(15) QG2 ILE 90 + HB2 GLU 94 OK 52 82 65 99 2.1-9.4 10117/3.0=54...(29) HB3 LEU 55 + HB2 GLU 54 OK 39 97 50 79 5.3-6.1 4.0/6698=58, 3.0/1973=24...(9) QG2 VAL 69 - HB2 GLU 54 far 0 100 0 - 6.2-6.9 QD1 ILE 11 - HB3 GLU 101 far 0 94 0 - 6.3-9.3 HG2 LYS 52 - HB2 GLU 54 far 0 97 0 - 6.3-8.3 QG2 ILE 23 - HB2 GLN 72 far 0 49 0 - 6.4-8.2 QG2 VAL 69 - HB2 GLN 72 far 0 61 0 - 6.6-7.0 QD1 ILE 23 - HB2 GLN 72 far 0 44 0 - 7.0-8.4 QD1 ILE 23 - HB2 GLU 54 far 0 81 0 - 7.1-8.8 QG2 VAL 69 - HB3 GLU 101 far 0 99 0 - 7.5-8.6 QG2 ILE 28 - HB3 GLU 101 far 0 99 0 - 7.9-12.9 QG2 ILE 23 - HB3 GLU 101 far 0 87 0 - 8.4-10.4 HB3 LEU 55 - HB3 GLU 63 far 0 94 0 - 8.6-9.8 QD1 ILE 11 - HB2 GLN 72 far 0 55 0 - 8.7-9.8 QG2 VAL 69 - HB3 GLU 63 far 0 97 0 - 8.8-9.3 QD1 ILE 23 - HB3 GLU 101 far 0 79 0 - 9.0-10.8 QD1 ILE 67 - HB2 GLU 54 far 0 91 0 - 9.5-12.0 QG2 ILE 90 - HB2 GLN 72 far 0 61 0 - 9.5-19.1 QG2 ILE 23 - HG13 ILE 90 far 0 90 0 - 9.5-16.3 QD1 ILE 67 - HB2 GLN 72 far 0 51 0 - 9.6-11.3 QD2 LEU 36 - HB3 GLU 101 far 0 97 0 - 9.9-12.5 QG2 ILE 23 - HB2 GLU 54 far 0 89 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 3567 from cnoeabs.peaks (2.13, 1.95, 29.27 ppm; 2.40 A): 7 out of 10 assignments used, quality = 1.00: * HG12 ILE 90 + HG13 ILE 90 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 54 + HB2 GLU 54 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 GLU 94 + HB2 GLU 94 OK 75 75 100 100 1.8-1.8 1.8=100 HG2 GLU 94 + HB2 GLU 94 OK 73 78 100 93 2.3-3.0 3.0=51, 2610/3.0=27...(19) HB2 GLU 63 + HB3 GLU 63 OK 56 56 100 100 1.8-1.8 1.8=100 HG3 GLU 63 + HB3 GLU 63 OK 54 58 100 92 2.9-3.0 3.0=52, 1.8/1982=26...(20) HG2 GLU 63 + HB3 GLU 63 OK 52 56 100 93 2.2-2.6 3.0=52, 1.8/1989=25...(21) HG12 ILE 90 - HB2 GLU 94 poor 16 82 20 - 2.2-9.2 HB3 GLU 94 - HG13 ILE 90 poor 15 96 25 62 2.0-10.4 ~10115=10, ~10118=10...(24) HG2 GLU 94 - HG13 ILE 90 far 5 99 5 - 3.5-10.1 Violated in 0 structures by 0.00 A. Peak 3568 from cnoeabs.peaks (1.95, 1.95, 29.27 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HG13 ILE 90 + HG13 ILE 90 OK 100 100 - 100 HB2 GLU 54 + HB2 GLU 54 OK 100 100 - 100 HB3 GLU 101 + HB3 GLU 101 OK 98 98 - 100 HB3 GLU 63 + HB3 GLU 63 OK 94 94 - 100 HB2 GLU 94 + HB2 GLU 94 OK 62 62 - 100 HB2 GLN 72 + HB2 GLN 72 OK 31 31 - 100 Peak 3569 from cnoeabs.peaks (0.66, 1.95, 29.27 ppm; 4.47 A): 4 out of 10 assignments used, quality = 1.00: * QD1 ILE 90 + HG13 ILE 90 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 90 + HB2 GLU 94 OK 57 82 70 100 1.9-9.5 10115/3.0=76...(29) QD2 LEU 12 + HB3 GLU 101 OK 37 69 95 57 4.5-6.1 8785/4.1=18...(10) QD2 LEU 12 + HB2 GLN 72 OK 36 37 100 100 2.6-4.0 9877/4.0=40, 8780/3.0=40...(25) QD1 ILE 28 - HB3 GLU 101 far 0 87 0 - 6.1-10.3 QG2 VAL 21 - HG13 ILE 90 far 0 65 0 - 7.6-13.0 QD2 LEU 12 - HG13 ILE 90 far 0 71 0 - 9.0-17.3 QG2 VAL 21 - HB2 GLN 72 far 0 33 0 - 9.1-11.2 QD1 ILE 28 - HB2 GLN 72 far 0 49 0 - 9.5-10.7 QD1 ILE 90 - HB2 GLN 72 far 0 61 0 - 9.7-18.3 Violated in 0 structures by 0.00 A. Peak 3570 from cnoeabs.peaks (8.79, 0.66, 13.00 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.99: * H ILE 90 + QD1 ILE 90 OK 99 100 100 99 1.9-4.5 4.9=92, 3556/2.1=46...(6) H ASN 85 - QD1 ILE 90 far 0 91 0 - 6.7-12.8 Violated in 0 structures by 0.00 A. Peak 3571 from cnoeabs.peaks (4.68, 0.66, 13.00 ppm; 5.78 A): 1 out of 8 assignments used, quality = 1.00: * HA ILE 90 + QD1 ILE 90 OK 100 100 100 100 2.0-4.2 4.2=100 HA TRP 16 - QD1 ILE 90 poor 20 79 25 - 6.4-10.9 HA LEU 36 - QD1 ILE 28 far 2 37 5 - 7.2-9.7 HA LEU 12 - QD1 ILE 28 lone 2 64 45 6 7.0-7.7 10319/8182=4 HA ASN 108 - QD1 ILE 90 far 0 99 0 - 8.1-18.3 HA HIS 7 - QD1 ILE 28 far 0 64 0 - 8.2-9.7 HA SER 105 - QD1 ILE 28 far 0 61 0 - 9.7-11.2 HA SER 105 - QD1 ILE 90 far 0 99 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 3572 from cnoeabs.peaks (1.99, 0.66, 13.00 ppm; 3.59 A): 3 out of 17 assignments used, quality = 1.00: * HB ILE 90 + QD1 ILE 90 OK 100 100 100 100 2.1-3.2 3.2=100 HG13 ILE 90 + QD1 ILE 90 OK 71 71 100 100 2.1-2.1 2.1=100 HB2 GLU 94 + QD1 ILE 90 OK 68 100 70 98 1.9-9.5 3.0/10115=53...(28) HB3 GLN 89 - QD1 ILE 90 far 11 71 15 - 4.5-7.4 HB3 GLN 27 - QD1 ILE 28 far 9 62 15 - 4.2-7.4 HB2 GLN 27 - QD1 ILE 28 far 9 60 15 - 4.2-7.3 HB2 LYS 31 - QD1 ILE 28 far 0 62 0 - 6.9-10.0 HB VAL 69 - QD1 ILE 28 far 0 58 0 - 7.3-8.2 HB3 GLN 19 - QD1 ILE 90 far 0 100 0 - 8.4-16.1 HB3 PRO 100 - QD1 ILE 28 far 0 62 0 - 8.8-12.4 HG2 PRO 100 - QD1 ILE 28 far 0 48 0 - 9.4-12.2 HG2 PRO 100 - QD1 ILE 90 far 0 85 0 - 9.5-18.5 HB2 GLN 72 - QD1 ILE 28 far 0 64 0 - 9.5-10.7 HB3 PRO 100 - QD1 ILE 90 far 0 99 0 - 9.5-17.9 HG3 PRO 100 - QD1 ILE 90 far 0 85 0 - 9.6-18.2 HB2 GLN 72 - QD1 ILE 90 far 0 100 0 - 9.7-18.3 HB VAL 6 - QD1 ILE 28 far 0 63 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 3573 from cnoeabs.peaks (0.78, 0.66, 13.00 ppm; 2.54 A): 3 out of 9 assignments used, quality = 0.97: * QG2 ILE 90 + QD1 ILE 90 OK 79 100 100 79 1.8-3.3 3.2=50, 2563/2.1=19...(16) QG2 ILE 28 + QD1 ILE 28 OK 63 64 100 99 1.7-3.2 3.2=49, 763/2.1=47...(31) QD1 ILE 11 + QD1 ILE 28 OK 56 58 100 97 1.8-2.2 167/8762=36, 2.1/8763=33...(22) QD2 LEU 36 - QD1 ILE 28 far 0 62 0 - 5.1-7.1 QG1 VAL 29 - QD1 ILE 28 far 0 44 0 - 6.1-6.7 QD2 LEU 109 - QD1 ILE 28 far 0 46 0 - 6.8-18.6 QG2 VAL 69 - QD1 ILE 28 far 0 64 0 - 7.0-8.0 QG2 ILE 23 - QD1 ILE 90 far 0 90 0 - 8.0-13.9 HB3 LEU 55 - QD1 ILE 28 far 0 60 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 3574 from cnoeabs.peaks (2.13, 0.66, 13.00 ppm; 3.97 A): 3 out of 3 assignments used, quality = 1.00: * HG12 ILE 90 + QD1 ILE 90 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 GLU 94 + QD1 ILE 90 OK 72 96 75 100 1.9-8.4 3.0/10115=64...(23) HG2 GLU 94 + QD1 ILE 90 OK 64 99 65 100 1.9-8.9 10115=98, 1.8/10118=70...(33) Violated in 0 structures by 0.00 A. Peak 3575 from cnoeabs.peaks (1.95, 0.66, 13.00 ppm; 3.72 A): 3 out of 15 assignments used, quality = 1.00: * HG13 ILE 90 + QD1 ILE 90 OK 100 100 100 100 2.1-2.1 2.1=100 HB ILE 90 + QD1 ILE 90 OK 71 71 100 100 2.1-3.2 3.2=100 HB2 GLU 94 + QD1 ILE 90 OK 58 84 70 99 1.9-9.5 3.0/10115=57...(29) HB3 GLN 89 - QD1 ILE 90 far 15 100 15 - 4.5-7.4 HB2 GLN 27 - QD1 ILE 28 far 8 53 15 - 4.2-7.3 HB3 GLN 27 - QD1 ILE 28 far 7 49 15 - 4.2-7.4 HB3 GLU 101 - QD1 ILE 28 far 0 63 0 - 6.1-10.3 HB2 LYS 31 - QD1 ILE 28 far 0 48 0 - 6.9-10.0 HB VAL 69 - QD1 ILE 28 far 0 56 0 - 7.3-8.2 HB3 GLN 19 - QD1 ILE 90 far 0 84 0 - 8.4-16.1 HG2 PRO 100 - QD1 ILE 28 far 0 62 0 - 9.4-12.2 HG2 PRO 100 - QD1 ILE 90 far 0 99 0 - 9.5-18.5 HB2 GLN 72 - QD1 ILE 28 far 0 32 0 - 9.5-10.7 HG3 PRO 100 - QD1 ILE 90 far 0 99 0 - 9.6-18.2 HB2 GLN 72 - QD1 ILE 90 far 0 61 0 - 9.7-18.3 Violated in 0 structures by 0.00 A. Peak 3576 from cnoeabs.peaks (0.66, 0.66, 13.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 90 + QD1 ILE 90 OK 100 100 - 100 QD1 ILE 28 + QD1 ILE 28 OK 52 52 - 100 Peak 3785 from cnoeabs.peaks (7.26, 5.11, 54.68 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 99 + HA PHE 99 OK 100 100 100 100 2.9-2.9 3.0=100 HZ PHE 79 - HA PHE 99 far 0 99 0 - 8.1-9.7 Violated in 0 structures by 0.00 A. Peak 3786 from cnoeabs.peaks (5.11, 5.11, 54.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 99 + HA PHE 99 OK 100 100 - 100 Peak 3787 from cnoeabs.peaks (3.02, 5.11, 54.68 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 99 + HA PHE 99 OK 100 100 100 100 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3788 from cnoeabs.peaks (3.12, 5.11, 54.68 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 99 + HA PHE 99 OK 100 100 100 100 2.5-2.9 3.0=100 HB3 ASN 71 - HA PHE 99 far 0 99 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 3789 from cnoeabs.peaks (7.31, 5.11, 54.68 ppm; 3.41 A): 2 out of 3 assignments used, quality = 1.00: * QD PHE 99 + HA PHE 99 OK 100 100 100 100 2.0-2.6 3.0=100 QE PHE 104 + HA PHE 99 OK 37 100 40 93 4.4-6.1 ~10845=23, 3803/3.0=23...(16) QE PHE 79 - HA PHE 99 far 0 100 0 - 6.4-8.0 Violated in 0 structures by 0.00 A. Peak 3792 from cnoeabs.peaks (7.26, 3.02, 39.70 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 99 + HB2 PHE 99 OK 100 100 100 100 2.2-2.9 3.3=100 HZ PHE 79 - HB2 PHE 99 far 0 99 0 - 7.7-9.7 Violated in 0 structures by 0.00 A. Peak 3793 from cnoeabs.peaks (5.11, 3.02, 39.70 ppm; 5.10 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 99 + HB2 PHE 99 OK 100 100 100 100 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3794 from cnoeabs.peaks (3.02, 3.02, 39.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 99 + HB2 PHE 99 OK 100 100 - 100 Peak 3795 from cnoeabs.peaks (3.12, 3.02, 39.70 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 99 + HB2 PHE 99 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 TRP 16 - HB2 PHE 99 far 0 96 0 - 8.4-11.8 Violated in 0 structures by 0.00 A. Peak 3796 from cnoeabs.peaks (7.31, 3.02, 39.70 ppm; 4.00 A): 2 out of 3 assignments used, quality = 1.00: * QD PHE 99 + HB2 PHE 99 OK 100 100 100 100 2.3-2.3 2.7=100 QE PHE 104 + HB2 PHE 99 OK 99 100 100 99 2.0-3.6 3803/1.8=40, ~10845=38...(19) QE PHE 79 - HB2 PHE 99 far 0 100 0 - 6.0-7.4 Violated in 0 structures by 0.00 A. Peak 3799 from cnoeabs.peaks (7.26, 3.12, 39.70 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 99 + HB3 PHE 99 OK 100 100 100 100 3.2-3.9 3.3=100 HZ PHE 79 - HB3 PHE 99 far 0 99 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 3800 from cnoeabs.peaks (5.11, 3.12, 39.70 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 99 + HB3 PHE 99 OK 100 100 100 100 2.5-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3801 from cnoeabs.peaks (3.02, 3.12, 39.70 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 99 + HB3 PHE 99 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3802 from cnoeabs.peaks (3.12, 3.12, 39.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 99 + HB3 PHE 99 OK 100 100 - 100 Peak 3803 from cnoeabs.peaks (7.31, 3.12, 39.70 ppm; 3.78 A): 2 out of 3 assignments used, quality = 1.00: * QD PHE 99 + HB3 PHE 99 OK 100 100 100 100 2.5-2.7 2.7=100 QE PHE 104 + HB3 PHE 99 OK 98 100 100 98 2.5-3.9 2.2/11116=37...(19) QE PHE 79 - HB3 PHE 99 far 0 100 0 - 7.3-8.4 Violated in 0 structures by 0.00 A. Peak 3807 from cnoeabs.peaks (3.27, 5.11, 54.68 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 100 + HA PHE 99 OK 100 100 100 100 1.9-2.4 2776=100, 1.8/2778=81...(15) Violated in 0 structures by 0.00 A. Peak 3809 from cnoeabs.peaks (3.63, 5.11, 54.68 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 100 + HA PHE 99 OK 100 100 100 100 2.5-2.8 2778=100, 1.8/2776=76...(16) Violated in 0 structures by 0.00 A. Peak 5502 from cnoeabs.peaks (3.10, 6.96, 120.16 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 7 + HD2 HIS 7 OK 100 100 100 100 2.7-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 5503 from cnoeabs.peaks (3.04, 6.96, 120.16 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 7 + HD2 HIS 7 OK 100 100 100 100 3.5-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 5504 from cnoeabs.peaks (6.96, 6.96, 120.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 7 + HD2 HIS 7 OK 100 100 - 100 Peak 5508 from cnoeabs.peaks (5.32, 7.04, 131.14 ppm; 4.56 A): 2 out of 2 assignments used, quality = 1.00: * HA PHE 10 + QD PHE 10 OK 100 100 100 100 3.1-3.2 3.7=100 HA ASP 26 + QD PHE 10 OK 91 99 100 92 5.3-5.9 9003/9015=33...(14) Violated in 0 structures by 0.00 A. Peak 5509 from cnoeabs.peaks (2.81, 7.04, 131.14 ppm; 4.90 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 10 + QD PHE 10 OK 100 100 100 100 2.5-2.6 2.5=100 HD2 ARG 66 - QD PHE 10 far 0 92 0 - 6.8-8.8 Violated in 0 structures by 0.00 A. Peak 5510 from cnoeabs.peaks (2.66, 7.04, 131.14 ppm; 4.31 A): 2 out of 3 assignments used, quality = 1.00: * HB3 PHE 10 + QD PHE 10 OK 100 100 100 100 2.3-2.3 2.5=100 HB3 ASP 65 + QD PHE 10 OK 87 99 100 88 3.9-4.9 1.8/10728=45...(6) HG3 GLN 72 - QD PHE 10 far 0 84 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 5511 from cnoeabs.peaks (7.04, 7.04, 131.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 10 + QD PHE 10 OK 100 100 - 100 Peak 5512 from cnoeabs.peaks (7.25, 7.04, 131.14 ppm; 3.12 A): 2 out of 3 assignments used, quality = 1.00: * QE PHE 10 + QD PHE 10 OK 100 100 100 100 2.2-2.2 2.2=100 HH2 TRP 60 + QD PHE 10 OK 49 100 60 81 3.8-5.0 9587/8241=25...(17) HZ3 TRP 60 - QD PHE 10 far 11 71 15 - 4.3-5.4 Violated in 0 structures by 0.00 A. Peak 5514 from cnoeabs.peaks (7.04, 7.25, 130.98 ppm; 3.32 A): 1 out of 4 assignments used, quality = 1.00: * QD PHE 10 + QE PHE 10 OK 100 100 100 100 2.2-2.2 2.2=100 HD21 ASN 68 - QE PHE 10 far 0 98 0 - 6.4-9.4 H LYS 58 - QE PHE 10 far 0 66 0 - 6.5-7.4 QE PHE 40 - QE PHE 10 far 0 91 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 5515 from cnoeabs.peaks (7.25, 7.25, 130.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 10 + QE PHE 10 OK 100 100 - 100 Peak 5516 from cnoeabs.peaks (7.32, 7.25, 130.98 ppm; 2.85 A): 1 out of 2 assignments used, quality = 1.00: * HZ PHE 10 + QE PHE 10 OK 100 100 100 100 2.2-2.2 2.2=100 HE3 TRP 60 - QE PHE 10 poor 15 88 30 55 4.0-5.2 2.5/5656=19, 5649=12...(12) Violated in 0 structures by 0.00 A. Peak 5518 from cnoeabs.peaks (7.25, 7.32, 130.07 ppm; 3.89 A): 3 out of 3 assignments used, quality = 1.00: * QE PHE 10 + HZ PHE 10 OK 100 100 100 100 2.2-2.2 2.2=100 HH2 TRP 60 + HZ PHE 10 OK 81 100 100 82 3.1-4.6 5664/2.2=28, 5512/3.8=19...(14) HZ3 TRP 60 + HZ PHE 10 OK 58 71 100 81 1.9-2.9 5656/2.2=23, ~5516=16...(13) Violated in 0 structures by 0.00 A. Peak 5519 from cnoeabs.peaks (7.32, 7.32, 130.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 10 + HZ PHE 10 OK 100 100 - 100 Peak 5521 from cnoeabs.peaks (3.13, 7.16, 127.26 ppm; 5.77 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 16 + HD1 TRP 16 OK 100 100 100 100 2.6-3.8 3.9=100 HB3 PHE 99 - HD1 TRP 16 far 0 95 0 - 8.5-13.7 Violated in 0 structures by 0.00 A. Peak 5522 from cnoeabs.peaks (3.78, 7.16, 127.26 ppm; 5.07 A): 1 out of 6 assignments used, quality = 1.00: * HB3 TRP 16 + HD1 TRP 16 OK 100 100 100 100 2.5-3.8 3.9=100 HB3 SER 105 - HD1 TRP 16 far 3 69 5 - 6.5-11.1 HB2 SER 105 - HD1 TRP 16 far 0 71 0 - 6.9-11.4 HA TRP 80 - HD1 TRP 16 far 0 100 0 - 7.8-9.4 HA LYS 84 - HD1 TRP 16 far 0 82 0 - 9.0-13.7 HB2 PHE 79 - HD1 TRP 16 far 0 98 0 - 9.1-12.8 Violated in 0 structures by 0.00 A. Peak 5529 from cnoeabs.peaks (7.68, 7.68, 119.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 16 + HE3 TRP 16 OK 100 100 - 100 Peak 5530 from cnoeabs.peaks (7.44, 7.68, 119.93 ppm; 5.02 A): 2 out of 4 assignments used, quality = 1.00: * HZ3 TRP 16 + HE3 TRP 16 OK 100 100 100 100 2.5-2.5 2.5=100 HZ2 TRP 16 + HE3 TRP 16 OK 73 73 100 100 5.0-5.0 5.0=100 HE22 GLN 89 - HE3 TRP 16 far 0 100 0 - 6.5-17.4 H GLY 97 - HE3 TRP 16 far 0 98 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 5534 from cnoeabs.peaks (7.68, 7.44, 121.04 ppm; 5.45 A): 2 out of 4 assignments used, quality = 1.00: * HE3 TRP 16 + HZ3 TRP 16 OK 100 100 100 100 2.5-2.5 2.5=100 QD PHE 79 + HZ3 TRP 16 OK 98 100 100 99 3.2-6.6 9920/10880=49, ~11093=46...(13) H LYS 84 - HZ3 TRP 16 lone 4 89 25 16 5.8-9.9 10006/10007=14 H GLU 94 - HZ3 TRP 16 far 0 69 0 - 8.5-13.4 Violated in 0 structures by 0.00 A. Peak 5535 from cnoeabs.peaks (7.44, 7.44, 121.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 16 + HZ3 TRP 16 OK 100 100 - 100 Peak 5537 from cnoeabs.peaks (7.35, 7.44, 121.04 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * HH2 TRP 16 + HZ3 TRP 16 OK 100 100 100 100 2.4-2.4 2.4=100 HE22 GLN 81 - HZ3 TRP 16 far 0 92 0 - 8.3-13.4 Violated in 0 structures by 0.00 A. Peak 5541 from cnoeabs.peaks (7.47, 7.47, 115.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 16 + HZ2 TRP 16 OK 100 100 - 100 Peak 5542 from cnoeabs.peaks (7.35, 7.47, 115.68 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * HH2 TRP 16 + HZ2 TRP 16 OK 100 100 100 100 2.5-2.5 2.5=100 HE22 GLN 81 - HZ2 TRP 16 far 0 91 0 - 9.8-14.3 Violated in 0 structures by 0.00 A. Peak 5545 from cnoeabs.peaks (7.44, 7.35, 124.14 ppm; 3.84 A): 2 out of 4 assignments used, quality = 1.00: * HZ3 TRP 16 + HH2 TRP 16 OK 100 100 100 100 2.4-2.4 2.4=100 HZ2 TRP 16 + HH2 TRP 16 OK 73 73 100 100 2.5-2.5 2.5=100 HE22 GLN 89 - HH2 TRP 16 far 0 99 0 - 6.0-16.3 H GLY 97 - HH2 TRP 16 far 0 97 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 5546 from cnoeabs.peaks (7.47, 7.35, 124.14 ppm; 3.90 A): 2 out of 3 assignments used, quality = 1.00: * HZ2 TRP 16 + HH2 TRP 16 OK 100 100 100 100 2.5-2.5 2.5=100 HZ3 TRP 16 + HH2 TRP 16 OK 87 87 100 100 2.4-2.4 2.4=100 HE22 GLN 89 - HH2 TRP 16 far 0 69 0 - 6.0-16.3 Violated in 0 structures by 0.00 A. Peak 5547 from cnoeabs.peaks (7.35, 7.35, 124.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 16 + HH2 TRP 16 OK 100 100 - 100 Peak 5551 from cnoeabs.peaks (6.60, 6.60, 133.14 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QD TYR 39 + QD TYR 39 OK 99 99 - 100 Peak 5552 from cnoeabs.peaks (6.35, 6.60, 133.14 ppm; 5.32 A): 1 out of 2 assignments used, quality = 0.99: * QE TYR 39 + QD TYR 39 OK 99 99 100 100 2.2-2.2 2.2=100 HE21 GLN 50 - QD TYR 39 far 0 90 0 - 8.3-12.7 Violated in 0 structures by 0.00 A. Peak 5553 from cnoeabs.peaks (6.60, 6.35, 117.86 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 39 + QE TYR 39 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5554 from cnoeabs.peaks (6.35, 6.35, 117.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 39 + QE TYR 39 OK 100 100 - 100 Peak 5555 from cnoeabs.peaks (5.03, 7.13, 132.58 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 40 + QD PHE 40 OK 100 100 100 100 2.0-2.9 3.7=100 Violated in 0 structures by 0.00 A. Peak 5556 from cnoeabs.peaks (2.66, 7.13, 132.58 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 40 + QD PHE 40 OK 100 100 100 100 2.3-2.4 2.5=100 Violated in 0 structures by 0.00 A. Peak 5557 from cnoeabs.peaks (3.40, 7.13, 132.58 ppm; 4.53 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 40 + QD PHE 40 OK 100 100 100 100 2.4-2.7 2.5=100 HB3 TRP 48 - QD PHE 40 far 0 99 0 - 6.6-7.8 HA ILE 77 - QD PHE 40 far 0 100 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 5558 from cnoeabs.peaks (7.13, 7.13, 132.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 40 + QD PHE 40 OK 100 100 - 100 Peak 5559 from cnoeabs.peaks (7.07, 7.13, 132.58 ppm; 3.16 A): 2 out of 2 assignments used, quality = 1.00: * QE PHE 40 + QD PHE 40 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 40 + QD PHE 40 OK 68 88 100 77 3.8-3.8 3.8=58, 8157/9220=10...(13) Violated in 0 structures by 0.00 A. Peak 5561 from cnoeabs.peaks (7.13, 7.07, 130.15 ppm; 2.84 A): 2 out of 4 assignments used, quality = 1.00: * QD PHE 40 + QE PHE 40 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 40 + QE PHE 40 OK 61 61 100 100 2.2-2.2 2.2=100 H LYS 98 - QE PHE 99 far 0 70 0 - 5.9-8.2 HD1 TRP 16 - QE PHE 99 far 0 60 0 - 8.5-11.7 Violated in 0 structures by 0.00 A. Peak 5562 from cnoeabs.peaks (7.07, 7.07, 130.15 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QE PHE 40 + QE PHE 40 OK 100 100 - 100 QE PHE 99 + QE PHE 99 OK 71 71 - 100 Peak 5563 from cnoeabs.peaks (7.09, 7.07, 130.15 ppm; diagonal): 1 out of 1 assignment used, quality = 0.88: QE PHE 40 + QE PHE 40 OK 88 88 - 100 Reference assignment not found: HZ PHE 40 - QE PHE 40 Peak 5565 from cnoeabs.peaks (7.07, 7.09, 128.43 ppm; diagonal): 1 out of 1 assignment used, quality = 0.90: HZ PHE 40 + HZ PHE 40 OK 90 90 - 100 Reference assignment not found: QE PHE 40 - HZ PHE 40 Peak 5566 from cnoeabs.peaks (7.09, 7.09, 128.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 40 + HZ PHE 40 OK 100 100 - 100 Peak 5568 from cnoeabs.peaks (2.38, 6.90, 131.05 ppm; 4.56 A): 2 out of 4 assignments used, quality = 1.00: * HB2 PHE 41 + QD PHE 41 OK 100 100 100 100 2.3-2.7 2.5=100 HB3 LEU 17 + QD PHE 41 OK 60 91 70 94 4.7-6.5 ~11146=43, ~11145=35...(12) HG2 GLN 50 - QD PHE 41 far 0 100 0 - 6.7-10.8 HG3 GLN 19 - QD PHE 41 far 0 99 0 - 7.8-10.9 Violated in 0 structures by 0.00 A. Peak 5569 from cnoeabs.peaks (3.03, 6.90, 131.05 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 41 + QD PHE 41 OK 100 100 100 100 2.3-2.7 2.5=100 Violated in 0 structures by 0.00 A. Peak 5570 from cnoeabs.peaks (6.90, 6.90, 131.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 41 + QD PHE 41 OK 100 100 - 100 Peak 5571 from cnoeabs.peaks (6.97, 6.90, 131.05 ppm; 3.06 A): 1 out of 3 assignments used, quality = 1.00: * QE PHE 41 + QD PHE 41 OK 100 100 100 100 2.2-2.2 2.2=100 HE22 GLN 19 - QD PHE 41 far 0 67 0 - 4.7-12.6 HD22 ASN 108 - QD PHE 41 far 0 95 0 - 8.3-22.0 Violated in 0 structures by 0.00 A. Peak 5573 from cnoeabs.peaks (6.90, 6.97, 131.04 ppm; 3.17 A): 1 out of 4 assignments used, quality = 1.00: * QD PHE 41 + QE PHE 41 OK 100 100 100 100 2.2-2.2 2.2=100 HE22 GLN 19 - QE PHE 41 far 0 63 0 - 5.1-12.2 H LEU 17 - QE PHE 41 far 0 88 0 - 6.2-8.6 HH2 TRP 80 - QE PHE 41 far 0 88 0 - 7.5-12.1 Violated in 0 structures by 0.00 A. Peak 5574 from cnoeabs.peaks (6.97, 6.97, 131.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 41 + QE PHE 41 OK 100 100 - 100 Peak 5575 from cnoeabs.peaks (6.83, 6.97, 131.04 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * HZ PHE 41 + QE PHE 41 OK 100 100 100 100 2.2-2.2 2.2=100 HD1 TRP 42 - QE PHE 41 far 5 100 5 - 4.5-8.9 HZ2 TRP 80 - QE PHE 41 far 0 89 0 - 6.9-11.2 Violated in 0 structures by 0.00 A. Peak 5577 from cnoeabs.peaks (6.97, 6.83, 129.75 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.94: * QE PHE 41 + HZ PHE 41 OK 94 94 100 100 2.2-2.2 2.2=100 HE22 GLN 19 - HZ PHE 41 far 0 59 0 - 6.6-14.4 HD22 ASN 108 - HZ PHE 41 far 0 87 0 - 6.9-23.0 Violated in 0 structures by 0.00 A. Peak 5578 from cnoeabs.peaks (6.83, 6.83, 129.75 ppm; diagonal): 1 out of 1 assignment used, quality = 0.94: * HZ PHE 41 + HZ PHE 41 OK 94 94 - 100 Peak 5580 from cnoeabs.peaks (3.17, 6.83, 127.11 ppm; 6.00 A): 2 out of 3 assignments used, quality = 1.00: HB3 TRP 42 + HD1 TRP 42 OK 100 100 100 100 2.9-3.2 3.9=100 * HB2 TRP 42 + HD1 TRP 42 OK 100 100 100 100 3.9-3.9 3.9=100 HB3 ASP 46 - HD1 TRP 42 far 0 100 0 - 7.9-10.6 Violated in 0 structures by 0.00 A. Peak 5581 from cnoeabs.peaks (3.17, 6.83, 127.11 ppm; 6.00 A): 2 out of 3 assignments used, quality = 1.00: * HB3 TRP 42 + HD1 TRP 42 OK 100 100 100 100 2.9-3.2 3.9=100 HB2 TRP 42 + HD1 TRP 42 OK 100 100 100 100 3.9-3.9 3.9=100 HB3 ASP 46 - HD1 TRP 42 far 0 100 0 - 7.9-10.6 Violated in 0 structures by 0.00 A. Peak 5582 from cnoeabs.peaks (6.83, 6.83, 127.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 42 + HD1 TRP 42 OK 100 100 - 100 Peak 5588 from cnoeabs.peaks (8.16, 8.16, 120.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 42 + HE3 TRP 42 OK 100 100 - 100 Peak 5589 from cnoeabs.peaks (7.34, 8.16, 120.29 ppm; 5.42 A): 1 out of 4 assignments used, quality = 1.00: * HZ3 TRP 42 + HE3 TRP 42 OK 100 100 100 100 2.5-2.5 2.5=100 HE22 GLN 81 - HE3 TRP 42 far 0 100 0 - 7.6-12.4 HE3 TRP 80 - HE3 TRP 42 far 0 68 0 - 7.7-12.6 HE22 GLN 50 - HE3 TRP 42 far 0 96 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 5593 from cnoeabs.peaks (8.16, 7.34, 121.96 ppm; 5.19 A): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 42 + HZ3 TRP 42 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 5594 from cnoeabs.peaks (7.34, 7.34, 121.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 42 + HZ3 TRP 42 OK 100 100 - 100 Peak 5596 from cnoeabs.peaks (7.28, 7.34, 121.96 ppm; 3.49 A): 1 out of 3 assignments used, quality = 1.00: * HH2 TRP 42 + HZ3 TRP 42 OK 100 100 100 100 2.4-2.4 2.4=100 HE3 TRP 48 - HZ3 TRP 42 far 0 100 0 - 5.5-8.7 HE3 TRP 80 - HZ3 TRP 42 far 0 84 0 - 7.6-13.5 Violated in 0 structures by 0.00 A. Peak 5600 from cnoeabs.peaks (7.51, 7.51, 114.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 42 + HZ2 TRP 42 OK 100 100 - 100 Peak 5601 from cnoeabs.peaks (7.28, 7.51, 114.90 ppm; 3.14 A): 1 out of 4 assignments used, quality = 1.00: * HH2 TRP 42 + HZ2 TRP 42 OK 100 100 100 100 2.5-2.5 2.5=100 HE3 TRP 80 - HZ2 TRP 42 poor 13 84 45 35 3.8-9.9 ~10777=13, ~10723=12...(5) H ASN 20 - HZ2 TRP 42 far 0 65 0 - 8.4-11.8 HE3 TRP 48 - HZ2 TRP 42 far 0 100 0 - 8.6-12.1 Violated in 0 structures by 0.00 A. Peak 5604 from cnoeabs.peaks (7.34, 7.28, 124.68 ppm; 3.35 A): 2 out of 5 assignments used, quality = 1.00: * HZ3 TRP 42 + HH2 TRP 42 OK 100 100 100 100 2.4-2.4 2.4=100 HZ PHE 10 + HH2 TRP 60 OK 29 46 100 64 3.1-4.6 5518=20, 5518/2.4=14...(12) HE3 TRP 60 - HH2 TRP 60 poor 18 27 100 68 4.3-4.3 4.3=48, 5.3/9583=22...(9) HE22 GLN 81 - HH2 TRP 42 far 5 100 5 - 3.7-9.7 HE3 TRP 80 - HH2 TRP 42 far 0 67 0 - 5.8-12.3 Violated in 0 structures by 0.00 A. Peak 5605 from cnoeabs.peaks (7.51, 7.28, 124.68 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 42 + HH2 TRP 42 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 5606 from cnoeabs.peaks (7.28, 7.28, 124.68 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HH2 TRP 42 + HH2 TRP 42 OK 100 100 - 100 HH2 TRP 60 + HH2 TRP 60 OK 45 45 - 100 Peak 5607 from cnoeabs.peaks (6.70, 6.70, 125.35 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 48 + HD1 TRP 48 OK 100 100 - 100 Peak 5613 from cnoeabs.peaks (7.27, 7.27, 120.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 TRP 48 + HE3 TRP 48 OK 100 100 - 100 HE3 TRP 60 + HE3 TRP 60 OK 34 34 - 100 Peak 5614 from cnoeabs.peaks (6.94, 7.27, 120.40 ppm; 3.86 A): 2 out of 3 assignments used, quality = 1.00: * HZ3 TRP 48 + HE3 TRP 48 OK 100 100 100 100 2.5-2.5 2.5=100 H ILE 61 + HE3 TRP 60 OK 29 30 100 95 3.8-4.6 3.6/1874=40...(14) HD2 HIS 7 - HE3 TRP 60 far 0 45 0 - 8.9-13.4 Violated in 0 structures by 0.00 A. Peak 5618 from cnoeabs.peaks (7.27, 6.94, 121.94 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * HE3 TRP 48 + HZ3 TRP 48 OK 100 100 100 100 2.5-2.5 2.5=100 HH2 TRP 42 - HZ3 TRP 48 far 0 100 0 - 8.4-12.5 Violated in 0 structures by 0.00 A. Peak 5619 from cnoeabs.peaks (6.94, 6.94, 121.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 48 + HZ3 TRP 48 OK 100 100 - 100 Peak 5621 from cnoeabs.peaks (7.08, 6.94, 121.94 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * HH2 TRP 48 + HZ3 TRP 48 OK 100 100 100 100 2.4-2.4 2.4=100 QE PHE 40 - HZ3 TRP 48 far 0 98 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 5624 from cnoeabs.peaks (6.94, 7.32, 114.28 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 48 + HZ2 TRP 48 OK 100 100 100 100 4.3-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 5625 from cnoeabs.peaks (7.32, 7.32, 114.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 48 + HZ2 TRP 48 OK 100 100 - 100 Peak 5626 from cnoeabs.peaks (7.08, 7.32, 114.28 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * HH2 TRP 48 + HZ2 TRP 48 OK 100 100 100 100 2.5-2.5 2.5=100 HE22 GLN 72 - HZ2 TRP 48 far 0 94 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 5629 from cnoeabs.peaks (6.94, 7.08, 124.04 ppm; 3.39 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 48 + HH2 TRP 48 OK 100 100 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 5630 from cnoeabs.peaks (7.32, 7.08, 124.04 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * HZ2 TRP 48 + HH2 TRP 48 OK 100 100 100 100 2.5-2.5 2.5=100 HZ3 TRP 42 - HH2 TRP 48 far 0 96 0 - 9.0-12.3 Violated in 0 structures by 0.00 A. Peak 5631 from cnoeabs.peaks (7.08, 7.08, 124.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 48 + HH2 TRP 48 OK 100 100 - 100 Peak 5632 from cnoeabs.peaks (4.21, 7.12, 119.26 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.99: * HA HIS 59 + HD2 HIS 59 OK 99 100 100 99 2.2-4.2 1852=98, 1850/3.9=35 HA ALA 62 - HD2 HIS 59 far 0 88 0 - 7.9-10.6 Violated in 0 structures by 0.00 A. Peak 5633 from cnoeabs.peaks (3.18, 7.12, 119.26 ppm; 4.06 A): 2 out of 2 assignments used, quality = 1.00: * HB2 HIS 59 + HD2 HIS 59 OK 100 100 100 100 2.9-4.0 3.9=100 HB3 HIS 59 + HD2 HIS 59 OK 100 100 100 100 2.7-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 5634 from cnoeabs.peaks (3.18, 7.12, 119.26 ppm; 4.06 A): 2 out of 2 assignments used, quality = 1.00: * HB3 HIS 59 + HD2 HIS 59 OK 100 100 100 100 2.7-4.0 3.9=100 HB2 HIS 59 + HD2 HIS 59 OK 100 100 100 100 2.9-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 5635 from cnoeabs.peaks (7.12, 7.12, 119.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 59 + HD2 HIS 59 OK 100 100 - 100 Peak 5639 from cnoeabs.peaks (4.51, 7.19, 127.30 ppm; 5.10 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 60 + HD1 TRP 60 OK 100 100 100 100 4.3-4.5 4.5=100 Violated in 0 structures by 0.00 A. Peak 5640 from cnoeabs.peaks (2.97, 7.19, 127.30 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 60 + HD1 TRP 60 OK 100 100 100 100 2.6-2.7 3.9=100 HE3 LYS 58 - HD1 TRP 60 far 7 65 10 - 5.7-7.7 Violated in 0 structures by 0.00 A. Peak 5641 from cnoeabs.peaks (3.58, 7.19, 127.30 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TRP 60 + HD1 TRP 60 OK 100 100 100 100 3.8-3.8 3.9=100 HA GLU 56 - HD1 TRP 60 far 0 73 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 5642 from cnoeabs.peaks (7.19, 7.19, 127.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 60 + HD1 TRP 60 OK 100 100 - 100 Peak 5648 from cnoeabs.peaks (7.30, 7.30, 120.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 TRP 60 + HE3 TRP 60 OK 100 100 - 100 HE3 TRP 48 + HE3 TRP 48 OK 36 36 - 100 Peak 5649 from cnoeabs.peaks (7.22, 7.30, 120.80 ppm; 3.32 A): 3 out of 4 assignments used, quality = 1.00: * HZ3 TRP 60 + HE3 TRP 60 OK 100 100 100 100 2.5-2.5 2.5=100 QE PHE 10 + HE3 TRP 60 OK 53 84 95 67 4.0-5.2 5516=30, 5656/2.5=12...(12) HH2 TRP 60 + HE3 TRP 60 OK 50 70 100 72 4.3-4.3 4.3=47, 7.3/1884=9...(12) HD1 TRP 60 - HE3 TRP 60 far 0 79 0 - 5.1-5.1 Violated in 0 structures by 0.00 A. Peak 5654 from cnoeabs.peaks (7.22, 7.22, 122.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 60 + HZ3 TRP 60 OK 100 100 - 100 Peak 5655 from cnoeabs.peaks (7.46, 7.22, 122.45 ppm; 5.39 A): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 60 + HZ3 TRP 60 OK 100 100 100 100 4.3-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 5656 from cnoeabs.peaks (7.26, 7.22, 122.45 ppm; diagonal): 1 out of 1 assignment used, quality = 0.61: HZ3 TRP 60 + HZ3 TRP 60 OK 61 61 - 100 Reference assignment not found: HH2 TRP 60 - HZ3 TRP 60 Peak 5660 from cnoeabs.peaks (7.46, 7.46, 114.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 60 + HZ2 TRP 60 OK 100 100 - 100 Peak 5661 from cnoeabs.peaks (7.26, 7.46, 114.23 ppm; 2.99 A): 3 out of 3 assignments used, quality = 1.00: * HH2 TRP 60 + HZ2 TRP 60 OK 100 100 100 100 2.5-2.5 2.5=100 QE PHE 10 + HZ2 TRP 60 OK 48 99 70 69 3.6-5.2 8240/8239=20...(13) HZ3 TRP 60 + HZ2 TRP 60 OK 38 61 100 62 4.3-4.3 4.3=35, ~9583=17...(9) Violated in 0 structures by 0.00 A. Peak 5664 from cnoeabs.peaks (7.22, 7.26, 125.17 ppm; diagonal): 1 out of 1 assignment used, quality = 0.70: HH2 TRP 60 + HH2 TRP 60 OK 70 70 - 100 Reference assignment not found: HZ3 TRP 60 - HH2 TRP 60 Peak 5665 from cnoeabs.peaks (7.46, 7.26, 125.17 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HZ2 TRP 60 + HH2 TRP 60 OK 100 100 100 100 2.5-2.5 2.5=100 H VAL 25 - HH2 TRP 60 far 0 98 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 5666 from cnoeabs.peaks (7.26, 7.26, 125.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 60 + HH2 TRP 60 OK 100 100 - 100 Peak 5667 from cnoeabs.peaks (4.74, 7.68, 132.28 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 79 + QD PHE 79 OK 100 100 100 100 2.0-2.9 3.7=100 HA TRP 16 - QD PHE 79 far 0 77 0 - 7.4-10.1 Violated in 0 structures by 0.00 A. Peak 5668 from cnoeabs.peaks (3.79, 7.68, 132.28 ppm; 4.51 A): 2 out of 7 assignments used, quality = 1.00: * HB2 PHE 79 + QD PHE 79 OK 100 100 100 100 2.3-2.8 2.4=100 HA TRP 80 + QD PHE 79 OK 94 94 100 100 3.3-4.7 2.9/7160=70, 10006=48...(30) HA LYS 98 - QD PHE 79 far 0 89 0 - 6.3-8.7 HB3 TRP 16 - QD PHE 79 far 0 98 0 - 8.1-11.0 HA LYS 84 - QD PHE 79 far 0 95 0 - 8.2-9.6 HA ALA 73 - QD PHE 79 far 0 89 0 - 8.2-9.4 HA3 GLY 97 - QD PHE 79 far 0 90 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 5669 from cnoeabs.peaks (3.67, 7.68, 132.28 ppm; 5.13 A): 2 out of 4 assignments used, quality = 1.00: * HB3 PHE 79 + QD PHE 79 OK 100 100 100 100 2.3-2.7 2.4=100 HA LEU 83 + QD PHE 79 OK 81 92 90 98 4.8-6.9 10579/10839=65...(16) HA GLN 96 - QD PHE 79 far 0 79 0 - 8.2-11.3 HA2 GLY 97 - QD PHE 79 far 0 100 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 5670 from cnoeabs.peaks (7.68, 7.68, 132.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 79 + QD PHE 79 OK 100 100 - 100 Peak 5671 from cnoeabs.peaks (7.31, 7.68, 132.28 ppm; 3.57 A): 2 out of 6 assignments used, quality = 1.00: * QE PHE 79 + QD PHE 79 OK 100 100 100 100 2.2-2.2 2.2=100 QD PHE 99 + QD PHE 79 OK 99 100 100 99 3.4-4.5 10846=71, 2.2/10841=44...(24) HE22 GLN 86 - QD PHE 79 poor 9 67 40 32 3.8-5.9 10587/10839=11...(7) QE PHE 104 - QD PHE 79 far 0 100 0 - 5.4-8.0 HE3 TRP 80 - QD PHE 79 far 0 100 0 - 6.3-7.8 HE22 GLN 81 - QD PHE 79 far 0 84 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 5673 from cnoeabs.peaks (7.68, 7.31, 131.10 ppm; 3.70 A): 2 out of 7 assignments used, quality = 1.00: * QD PHE 79 + QE PHE 79 OK 100 100 100 100 2.2-2.2 2.2=100 HE3 TRP 16 + QE PHE 104 OK 35 92 60 63 2.4-7.0 4.2/8838=30...(9) HE3 TRP 16 - QE PHE 79 far 5 100 5 - 5.0-10.1 H GLU 94 - QE PHE 104 far 0 53 0 - 5.3-8.1 QD PHE 79 - QE PHE 104 far 0 92 0 - 5.4-8.0 H LYS 84 - QE PHE 79 far 0 85 0 - 6.8-8.3 H GLU 94 - QE PHE 79 far 0 63 0 - 7.1-12.3 Violated in 0 structures by 0.00 A. Peak 5674 from cnoeabs.peaks (7.31, 7.31, 131.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QE PHE 79 + QE PHE 79 OK 100 100 - 100 QE PHE 104 + QE PHE 104 OK 91 91 - 100 Peak 5675 from cnoeabs.peaks (7.25, 7.31, 131.10 ppm; 2.71 A): 2 out of 6 assignments used, quality = 1.00: * HZ PHE 79 + QE PHE 79 OK 100 100 100 100 2.2-2.2 2.2=100 H PHE 99 + QE PHE 104 OK 32 91 65 54 2.8-5.8 3.3/3803=13, 3.3/3796=12...(9) HE22 GLN 86 - QE PHE 79 lone 3 91 30 11 3.7-5.6 10049/10587=4...(3) H PHE 99 - QE PHE 79 far 0 100 0 - 6.1-8.0 HZ PHE 79 - QE PHE 104 far 0 92 0 - 6.4-10.8 HZ3 TRP 80 - QE PHE 79 far 0 67 0 - 8.7-11.4 Violated in 0 structures by 0.00 A. Peak 5677 from cnoeabs.peaks (7.31, 7.25, 130.43 ppm; 3.24 A): 1 out of 5 assignments used, quality = 1.00: * QE PHE 79 + HZ PHE 79 OK 100 100 100 100 2.2-2.2 2.2=100 HE22 GLN 86 - HZ PHE 79 far 3 67 5 - 4.4-6.5 QD PHE 99 - HZ PHE 79 far 0 100 0 - 5.8-7.4 QE PHE 104 - HZ PHE 79 far 0 100 0 - 6.4-10.8 HE3 TRP 80 - HZ PHE 79 far 0 100 0 - 7.4-11.6 Violated in 0 structures by 0.00 A. Peak 5678 from cnoeabs.peaks (7.25, 7.25, 130.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 79 + HZ PHE 79 OK 100 100 - 100 Peak 5688 from cnoeabs.peaks (7.30, 7.30, 119.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 80 + HE3 TRP 80 OK 100 100 - 100 Peak 5693 from cnoeabs.peaks (7.30, 7.22, 121.83 ppm; 3.88 A): 1 out of 7 assignments used, quality = 1.00: * HE3 TRP 80 + HZ3 TRP 80 OK 100 100 100 100 2.5-2.5 2.5=100 HH2 TRP 42 - HZ3 TRP 80 poor 17 87 20 - 4.0-12.5 HE22 GLN 81 - HZ3 TRP 80 poor 8 71 35 33 2.4-8.2 3.5/10650=17...(4) H ASN 20 - HZ3 TRP 80 far 5 99 5 - 4.5-9.2 HZ3 TRP 42 - HZ3 TRP 80 far 0 65 0 - 6.1-13.6 HE22 GLN 86 - HZ3 TRP 80 far 0 81 0 - 8.3-11.1 QE PHE 79 - HZ3 TRP 80 far 0 100 0 - 8.7-11.4 Violated in 0 structures by 0.00 A. Peak 5694 from cnoeabs.peaks (7.22, 7.22, 121.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 80 + HZ3 TRP 80 OK 100 100 - 100 Peak 5695 from cnoeabs.peaks (6.81, 7.22, 121.83 ppm; 5.09 A): 2 out of 3 assignments used, quality = 1.00: * HZ2 TRP 80 + HZ3 TRP 80 OK 100 100 100 100 4.3-4.3 4.3=100 HD1 TRP 42 + HZ3 TRP 80 OK 60 94 65 98 4.2-8.5 10712=75, 2.6/10777=64...(10) HD21 ASN 87 - HZ3 TRP 80 far 0 98 0 - 9.5-15.6 Violated in 0 structures by 0.00 A. Peak 5696 from cnoeabs.peaks (6.88, 7.22, 121.83 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: * HH2 TRP 80 + HZ3 TRP 80 OK 100 100 100 100 2.4-2.4 2.4=100 QD PHE 41 - HZ3 TRP 80 far 0 87 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 5698 from cnoeabs.peaks (7.30, 6.81, 114.33 ppm; 4.51 A): 2 out of 5 assignments used, quality = 0.97: * HE3 TRP 80 + HZ2 TRP 80 OK 85 100 100 85 5.0-5.0 5.0=74, 8875/10863=16...(8) H ASN 20 + HZ2 TRP 80 OK 78 98 80 100 2.3-6.6 8114=92, 3.6/10513=59...(9) HE22 GLN 81 - HZ2 TRP 80 poor 6 71 30 27 3.4-10.7 3.5/10517=10...(5) HH2 TRP 42 - HZ2 TRP 80 far 4 86 5 - 5.1-11.3 HZ3 TRP 42 - HZ2 TRP 80 far 0 65 0 - 6.7-12.4 Violated in 9 structures by 0.10 A. Peak 5699 from cnoeabs.peaks (7.22, 6.81, 114.33 ppm; 5.28 A): 1 out of 2 assignments used, quality = 1.00: * HZ3 TRP 80 + HZ2 TRP 80 OK 100 100 100 100 4.3-4.3 4.3=100 HD21 ASN 85 - HZ2 TRP 80 far 0 100 0 - 8.0-11.6 Violated in 0 structures by 0.00 A. Peak 5700 from cnoeabs.peaks (6.81, 6.81, 114.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 80 + HZ2 TRP 80 OK 100 100 - 100 Peak 5701 from cnoeabs.peaks (6.88, 6.81, 114.33 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * HH2 TRP 80 + HZ2 TRP 80 OK 100 100 100 100 2.5-2.5 2.5=100 QD PHE 41 - HZ2 TRP 80 far 0 86 0 - 7.5-9.4 Violated in 0 structures by 0.00 A. Peak 5703 from cnoeabs.peaks (7.30, 6.88, 124.11 ppm; 4.71 A): 2 out of 5 assignments used, quality = 1.00: * HE3 TRP 80 + HH2 TRP 80 OK 100 100 100 100 4.3-4.3 4.3=100 H ASN 20 + HH2 TRP 80 OK 83 98 85 99 3.8-7.4 8114/2.5=91...(11) HE22 GLN 81 - HH2 TRP 80 poor 11 71 40 39 3.5-9.1 3.5/10907=16...(5) HH2 TRP 42 - HH2 TRP 80 far 9 87 10 - 4.9-10.8 HZ3 TRP 42 - HH2 TRP 80 far 0 65 0 - 6.7-11.8 Violated in 0 structures by 0.00 A. Peak 5704 from cnoeabs.peaks (7.22, 6.88, 124.11 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: * HZ3 TRP 80 + HH2 TRP 80 OK 100 100 100 100 2.4-2.4 2.4=100 HD21 ASN 85 - HH2 TRP 80 far 0 100 0 - 7.6-11.0 Violated in 0 structures by 0.00 A. Peak 5705 from cnoeabs.peaks (6.81, 6.88, 124.11 ppm; 3.46 A): 1 out of 3 assignments used, quality = 1.00: * HZ2 TRP 80 + HH2 TRP 80 OK 100 100 100 100 2.5-2.5 2.5=100 HD1 TRP 42 - HH2 TRP 80 poor 15 94 25 64 4.5-7.1 10712/2.4=23, ~10777=18...(10) HZ PHE 41 - HH2 TRP 80 far 0 90 0 - 8.5-14.7 Violated in 0 structures by 0.00 A. Peak 5706 from cnoeabs.peaks (6.88, 6.88, 124.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 80 + HH2 TRP 80 OK 100 100 - 100 Peak 5707 from cnoeabs.peaks (5.11, 7.31, 132.56 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 99 + QD PHE 99 OK 100 100 100 100 2.0-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 5708 from cnoeabs.peaks (7.31, 7.31, 132.56 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QD PHE 99 + QD PHE 99 OK 99 99 - 100 Peak 5709 from cnoeabs.peaks (7.05, 7.31, 132.56 ppm; 3.64 A): 1 out of 3 assignments used, quality = 0.99: * QE PHE 99 + QD PHE 99 OK 99 99 100 100 2.2-2.2 2.2=100 HE22 GLN 72 - QD PHE 99 far 0 99 0 - 5.7-7.9 HD21 ASN 68 - QD PHE 99 far 0 100 0 - 8.9-14.3 Violated in 0 structures by 0.00 A. Peak 5711 from cnoeabs.peaks (7.31, 7.05, 130.40 ppm; 3.39 A): 2 out of 6 assignments used, quality = 1.00: * QD PHE 99 + QE PHE 99 OK 99 99 100 100 2.2-2.2 2.2=100 QE PHE 79 + QE PHE 99 OK 91 100 100 91 3.2-4.6 2.2/10841=38, ~10846=30...(16) QE PHE 104 - QE PHE 99 poor 20 100 20 - 3.7-6.2 HE22 GLN 86 - QE PHE 99 far 0 65 0 - 7.9-10.0 HE3 TRP 80 - QE PHE 99 far 0 99 0 - 8.0-9.8 HE3 TRP 48 - QE PHE 40 far 0 53 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 5712 from cnoeabs.peaks (7.05, 7.05, 130.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QE PHE 99 + QE PHE 99 OK 100 100 - 100 QE PHE 40 + QE PHE 40 OK 85 85 - 100 Peak 5713 from cnoeabs.peaks (6.93, 7.05, 130.40 ppm; 3.46 A): 1 out of 6 assignments used, quality = 1.00: * HZ PHE 99 + QE PHE 99 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 41 - QE PHE 40 far 0 55 0 - 7.0-10.8 QD PHE 41 - QE PHE 40 far 0 62 0 - 7.0-8.9 HE21 GLN 72 - QE PHE 99 far 0 85 0 - 7.5-10.0 H LEU 17 - QE PHE 99 far 0 99 0 - 9.0-11.9 HZ3 TRP 48 - QE PHE 40 far 0 88 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 5714 from cnoeabs.peaks (7.31, 6.93, 128.33 ppm; 4.57 A): 2 out of 5 assignments used, quality = 1.00: * QD PHE 99 + HZ PHE 99 OK 100 100 100 100 3.8-3.8 3.8=100 QE PHE 79 + HZ PHE 99 OK 89 100 90 99 4.0-6.3 4.4/9992=51...(13) QE PHE 104 - HZ PHE 99 far 5 100 5 - 5.6-7.8 HE22 GLN 86 - HZ PHE 99 far 0 65 0 - 8.3-11.2 HE3 TRP 80 - HZ PHE 99 far 0 100 0 - 8.6-11.5 Violated in 0 structures by 0.00 A. Peak 5715 from cnoeabs.peaks (7.05, 6.93, 128.33 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * QE PHE 99 + HZ PHE 99 OK 100 100 100 100 2.2-2.2 2.2=100 HE22 GLN 72 - HZ PHE 99 far 0 99 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 5716 from cnoeabs.peaks (6.93, 6.93, 128.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 99 + HZ PHE 99 OK 100 100 - 100 Peak 5717 from cnoeabs.peaks (5.25, 7.17, 131.44 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.98: * HA PHE 104 + QD PHE 104 OK 98 98 100 100 2.2-3.1 3.7=100 Violated in 0 structures by 0.00 A. Peak 5718 from cnoeabs.peaks (2.93, 7.17, 131.44 ppm; 4.86 A): 2 out of 2 assignments used, quality = 1.00: * HB2 PHE 104 + QD PHE 104 OK 98 98 100 100 2.3-2.8 2.5=100 HB3 PHE 104 + QD PHE 104 OK 98 98 100 100 2.3-2.7 2.5=100 Violated in 0 structures by 0.00 A. Peak 5719 from cnoeabs.peaks (2.94, 7.17, 131.44 ppm; 4.86 A): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 104 + QD PHE 104 OK 98 98 100 100 2.3-2.7 2.5=100 HB2 PHE 104 + QD PHE 104 OK 98 98 100 100 2.3-2.8 2.5=100 Violated in 0 structures by 0.00 A. Peak 5720 from cnoeabs.peaks (7.17, 7.17, 131.44 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * QD PHE 104 + QD PHE 104 OK 98 98 - 100 Peak 5721 from cnoeabs.peaks (7.30, 7.17, 131.44 ppm; 3.85 A): 2 out of 3 assignments used, quality = 0.98: * QE PHE 104 + QD PHE 104 OK 97 97 100 100 2.2-2.2 2.2=100 QD PHE 99 + QD PHE 104 OK 22 97 25 91 3.9-6.3 10845/3.8=46, ~3803=18...(15) QE PHE 79 - QD PHE 104 far 0 98 0 - 6.9-10.7 Violated in 0 structures by 0.00 A. Peak 5723 from cnoeabs.peaks (7.17, 7.30, 131.11 ppm; 3.60 A): 1 out of 5 assignments used, quality = 0.92: * QD PHE 104 + QE PHE 104 OK 92 92 100 100 2.2-2.2 2.2=100 HD1 TRP 16 - QE PHE 104 poor 17 82 40 52 3.0-9.9 3.9/8838=31, 3.9/10928=9...(8) HD1 TRP 16 - QE PHE 79 far 0 94 0 - 5.9-11.7 QD PHE 104 - QE PHE 79 far 0 100 0 - 6.9-10.7 HD21 ASN 85 - QE PHE 79 far 0 61 0 - 7.3-10.7 Violated in 0 structures by 0.00 A. Peak 5724 from cnoeabs.peaks (7.30, 7.30, 131.11 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QE PHE 79 + QE PHE 79 OK 100 100 - 100 * QE PHE 104 + QE PHE 104 OK 91 91 - 100 Peak 5725 from cnoeabs.peaks (6.85, 7.30, 131.11 ppm; 4.54 A): 2 out of 2 assignments used, quality = 0.93: * HZ PHE 104 + QE PHE 104 OK 91 91 100 100 2.2-2.2 2.2=100 HZ PHE 104 + QE PHE 79 OK 21 100 45 48 4.5-8.9 10924/2.2=21...(6) Violated in 0 structures by 0.00 A. Peak 5726 from cnoeabs.peaks (7.17, 6.85, 128.55 ppm; 5.20 A): 1 out of 2 assignments used, quality = 0.93: * QD PHE 104 + HZ PHE 104 OK 93 93 100 100 3.8-3.8 3.8=100 HD1 TRP 16 - HZ PHE 104 poor 14 83 30 55 4.5-11.8 10927/10131=40...(4) Violated in 0 structures by 0.00 A. Peak 5727 from cnoeabs.peaks (7.30, 6.85, 128.55 ppm; 3.51 A): 2 out of 4 assignments used, quality = 0.99: * QE PHE 104 + HZ PHE 104 OK 92 92 100 100 2.2-2.2 2.2=100 QD PHE 99 + HZ PHE 104 OK 90 92 100 97 2.0-4.0 10845=70, 10168/10504=33...(16) QE PHE 79 - HZ PHE 104 far 9 93 10 - 4.5-8.9 HE3 TRP 80 - HZ PHE 104 far 0 92 0 - 8.8-13.8 Violated in 0 structures by 0.00 A. Peak 5728 from cnoeabs.peaks (6.85, 6.85, 128.55 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * HZ PHE 104 + HZ PHE 104 OK 91 91 - 100 Peak 8019 from cnoeabs.peaks (5.91, 0.84, 20.69 ppm; 6.00 A): 0 out of 0 assignments used, quality = 0.00: Peak 8021 from cnoeabs.peaks (7.23, 4.08, 69.80 ppm; 4.01 A): 2 out of 4 assignments used, quality = 0.93: QE PHE 10 + HB THR 8 OK 86 93 100 93 3.6-5.2 2.2/8694=57, ~8025=47...(8) HZ3 TRP 60 + HB THR 8 OK 52 99 100 53 3.1-4.6 8024/2.1=30, ~8023=13...(5) HH2 TRP 60 - HB THR 8 poor 16 82 20 - 5.2-7.0 HD1 TRP 60 - HB THR 8 far 0 65 0 - 8.5-10.0 Violated in 2 structures by 0.02 A. Peak 8022 from cnoeabs.peaks (8.18, 1.08, 21.11 ppm; 3.44 A): 2 out of 3 assignments used, quality = 0.93: H VAL 29 + QG2 THR 8 OK 88 96 100 92 4.6-4.9 803/8196=49, 809/9061=39...(7) H PHE 10 + QG2 THR 8 OK 43 100 45 95 4.7-5.4 6069/10280=48, 8042=44...(11) H VAL 6 - QG2 THR 8 far 3 63 5 - 4.7-7.8 Violated in 20 structures by 0.89 A. Peak 8023 from cnoeabs.peaks (7.33, 1.08, 21.11 ppm; 3.61 A): 2 out of 2 assignments used, quality = 0.83: HZ PHE 10 + QG2 THR 8 OK 75 98 100 77 2.8-4.3 3.8/8025=44, 2.2/8024=30...(7) HE3 TRP 60 + QG2 THR 8 OK 32 71 100 45 3.2-4.6 2.5/8024=24, ~8021=12...(4) Violated in 1 structures by 0.01 A. Peak 8024 from cnoeabs.peaks (7.23, 1.08, 21.11 ppm; 3.29 A): 3 out of 4 assignments used, quality = 0.97: QE PHE 10 + QG2 THR 8 OK 82 90 100 92 2.6-3.9 2.2/8025=55, 2.2/8023=39...(15) HZ3 TRP 60 + QG2 THR 8 OK 69 99 100 69 1.9-3.0 10811/8168=18...(11) HH2 TRP 60 + QG2 THR 8 OK 49 77 100 63 3.1-4.6 10812/10325=19...(11) HD1 TRP 60 - QG2 THR 8 far 0 71 0 - 7.1-8.1 Violated in 0 structures by 0.00 A. Peak 8025 from cnoeabs.peaks (7.05, 1.08, 21.11 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.97: QD PHE 10 + QG2 THR 8 OK 97 100 100 97 3.6-4.5 8694/2.1=41...(17) HD21 ASN 68 - QG2 THR 8 far 0 100 0 - 8.1-11.2 H LYS 58 - QG2 THR 8 far 0 63 0 - 8.9-10.0 Violated in 19 structures by 0.38 A. Peak 8026 from cnoeabs.peaks (6.71, 1.08, 21.11 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.96: HE22 GLN 27 + QG2 THR 8 OK 96 96 100 100 3.0-4.7 10325=87, 1.7/8168=76...(12) Violated in 3 structures by 0.02 A. Peak 8028 from cnoeabs.peaks (3.64, 1.08, 21.11 ppm; 4.51 A): 3 out of 5 assignments used, quality = 1.00: HB2 SER 9 + QG2 THR 8 OK 99 100 100 99 4.3-5.5 3.0/10280=73...(13) HB3 SER 9 + QG2 THR 8 OK 99 100 100 99 4.5-5.4 3.0/10280=73...(11) HB3 SER 34 + QG2 THR 8 OK 99 99 100 99 4.7-5.9 8188/8196=76...(10) HA2 GLY 30 - QG2 THR 8 far 0 75 0 - 6.2-7.6 HA GLU 63 - QG2 THR 8 far 0 77 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 8030 from cnoeabs.peaks (0.72, 1.08, 21.11 ppm; 2.90 A): 2 out of 2 assignments used, quality = 1.00: QG2 VAL 29 + QG2 THR 8 OK 99 100 100 99 2.3-3.3 8196=70, 2.1/9061=41...(19) QG1 VAL 29 + QG2 THR 8 OK 72 79 95 96 3.2-4.4 2.1/8196=52, 9061=38...(17) Violated in 10 structures by 0.06 A. Peak 8031 from cnoeabs.peaks (1.96, 1.08, 21.11 ppm; 3.55 A): 2 out of 6 assignments used, quality = 1.00: HB2 GLN 27 + QG2 THR 8 OK 97 99 100 98 2.7-4.8 3.0/8032=51, 3.0/8693=44...(15) HB3 GLN 27 + QG2 THR 8 OK 86 98 90 98 2.7-5.1 3.0/8032=51, 3.0/8693=44...(14) HB VAL 6 - QG2 THR 8 far 0 81 0 - 5.2-6.3 HB2 LYS 31 - QG2 THR 8 far 0 98 0 - 8.0-10.8 HB VAL 69 - QG2 THR 8 far 0 100 0 - 9.3-10.3 HB2 GLU 54 - QG2 THR 8 far 0 99 0 - 9.7-11.7 Violated in 12 structures by 0.21 A. Peak 8032 from cnoeabs.peaks (2.07, 1.08, 21.11 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLN 27 + QG2 THR 8 OK 100 100 100 100 2.0-4.3 1.8/8693=64...(18) HG2 PRO 35 - QG2 THR 8 far 0 100 0 - 8.8-9.7 Violated in 3 structures by 0.03 A. Peak 8036 from cnoeabs.peaks (1.61, 3.65, 64.29 ppm; 3.42 A): 2 out of 10 assignments used, quality = 1.00: HB ILE 28 + HB3 SER 9 OK 99 100 100 100 2.0-3.6 8704/3.0=49, 8171=45...(25) HB ILE 28 + HB2 SER 9 OK 99 100 100 100 1.9-3.5 8704/3.0=49, 8171=45...(25) QB ALA 62 - HB3 SER 9 far 0 63 0 - 6.9-9.3 HB ILE 11 - HB2 SER 9 far 0 94 0 - 7.1-8.8 QB ALA 62 - HB2 SER 9 far 0 63 0 - 7.1-9.2 HB ILE 11 - HB3 SER 9 far 0 94 0 - 7.2-9.1 HD2 LYS 31 - HB2 SER 9 far 0 98 0 - 8.2-15.7 HD3 LYS 31 - HB2 SER 9 far 0 98 0 - 9.0-15.3 HD2 LYS 31 - HB3 SER 9 far 0 99 0 - 9.8-15.8 HB2 ARG 66 - HB3 SER 9 far 0 87 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 8037 from cnoeabs.peaks (0.78, 3.65, 64.29 ppm; 3.43 A): 2 out of 10 assignments used, quality = 1.00: QG2 ILE 28 + HB2 SER 9 OK 99 100 100 99 2.1-3.9 8174=38, 2.1/8036=33...(25) QG2 ILE 28 + HB3 SER 9 OK 99 100 100 99 2.6-4.5 8174=38, 2.1/8036=33...(25) QD1 ILE 11 - HB2 SER 9 far 10 97 10 - 4.4-6.9 QD1 ILE 11 - HB3 SER 9 far 0 98 0 - 4.9-6.9 QG1 VAL 29 - HB2 SER 9 far 0 82 0 - 6.8-8.4 QD2 LEU 36 - HB2 SER 9 far 0 98 0 - 7.0-8.1 QD2 LEU 36 - HB3 SER 9 far 0 99 0 - 7.1-8.3 QG1 VAL 29 - HB3 SER 9 far 0 82 0 - 7.5-9.0 QG2 VAL 69 - HB3 SER 9 far 0 100 0 - 8.1-9.1 QG2 VAL 69 - HB2 SER 9 far 0 100 0 - 8.3-9.8 Violated in 0 structures by 0.00 A. Peak 8038 from cnoeabs.peaks (1.61, 3.65, 64.29 ppm; 3.49 A): 2 out of 10 assignments used, quality = 1.00: HB ILE 28 + HB2 SER 9 OK 99 100 100 100 1.9-3.5 8704/3.0=51, 8171=47...(26) HB ILE 28 + HB3 SER 9 OK 99 100 100 100 2.0-3.6 8704/3.0=51, 8171=48...(26) QB ALA 62 - HB3 SER 9 far 0 63 0 - 6.9-9.3 HB ILE 11 - HB2 SER 9 far 0 94 0 - 7.1-8.8 QB ALA 62 - HB2 SER 9 far 0 63 0 - 7.1-9.2 HB ILE 11 - HB3 SER 9 far 0 94 0 - 7.2-9.1 HD2 LYS 31 - HB2 SER 9 far 0 99 0 - 8.2-15.7 HD3 LYS 31 - HB2 SER 9 far 0 99 0 - 9.0-15.3 HD2 LYS 31 - HB3 SER 9 far 0 98 0 - 9.8-15.8 HB2 ARG 66 - HB3 SER 9 far 0 87 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 8040 from cnoeabs.peaks (0.69, 3.65, 64.29 ppm; 3.33 A): 2 out of 4 assignments used, quality = 0.98: QD1 ILE 28 + HB2 SER 9 OK 87 98 90 99 2.2-5.1 8173/3.0=46, 8170=39...(26) QD1 ILE 28 + HB3 SER 9 OK 87 97 90 99 2.5-5.0 8173/3.0=46, 8170=41...(26) QG2 VAL 29 - HB2 SER 9 far 0 77 0 - 6.0-7.4 QG2 VAL 29 - HB3 SER 9 far 0 77 0 - 6.3-7.5 Violated in 7 structures by 0.05 A. Peak 8044 from cnoeabs.peaks (0.97, 2.66, 41.66 ppm; 3.72 A): 1 out of 8 assignments used, quality = 1.00: QG1 VAL 25 + HB3 PHE 10 OK 100 100 100 100 2.4-4.0 8950=100, 8154/1.8=85...(15) HG13 ILE 28 - HB3 PHE 10 far 9 94 10 - 5.2-7.9 QG2 THR 37 - HB3 PHE 10 far 0 85 0 - 5.7-6.8 QG1 VAL 25 - HB3 ASP 65 far 0 72 0 - 7.3-9.1 QG1 VAL 76 - HE2 LYS 84 far 0 35 0 - 8.7-12.4 HG13 ILE 28 - HB3 ASP 65 far 0 63 0 - 8.9-11.4 QG2 THR 37 - HB3 ASP 65 far 0 55 0 - 8.9-10.7 QG1 VAL 14 - HE2 LYS 84 far 0 43 0 - 9.3-12.8 Violated in 6 structures by 0.05 A. Peak 8045 from cnoeabs.peaks (5.02, 5.32, 56.62 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 27 + HA PHE 10 OK 100 100 100 100 1.9-2.6 6351/8176=57...(21) HA PRO 35 - HA PHE 10 far 0 88 0 - 7.6-8.6 Violated in 0 structures by 0.00 A. Peak 8049 from cnoeabs.peaks (2.34, 1.63, 42.55 ppm; 3.38 A): 2 out of 4 assignments used, quality = 1.00: HB3 ASP 26 + HB ILE 11 OK 96 97 100 99 3.3-4.4 ~8050=39, 11205/2.1=31...(30) HB2 ASP 26 + HB ILE 11 OK 92 93 100 99 2.2-3.4 11205/2.1=36...(31) HB2 GLU 101 - HB ILE 11 far 0 96 0 - 6.6-8.8 HB2 PRO 100 - HB ILE 11 far 0 77 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 8050 from cnoeabs.peaks (2.28, 0.85, 17.61 ppm; 3.51 A): 1 out of 8 assignments used, quality = 0.61: HB2 ASP 26 + QG2 ILE 11 OK 61 61 100 99 3.7-4.4 1.8/11205=36...(31) HG2 GLN 72 - QG2 ILE 11 far 0 99 0 - 5.1-6.7 HG3 GLU 101 - QG2 ILE 11 far 0 100 0 - 5.4-7.9 HG2 GLU 101 - QG2 ILE 11 far 0 100 0 - 5.8-7.4 HB3 GLN 72 - QG2 ILE 11 far 0 100 0 - 6.2-7.5 HG2 GLN 96 - QG2 ILE 11 far 0 94 0 - 7.7-15.0 HG3 GLU 94 - QG2 ILE 11 far 0 77 0 - 7.8-17.2 HB2 GLU 75 - QG2 ILE 11 far 0 98 0 - 9.9-12.2 Violated in 20 structures by 0.46 A. Peak 8051 from cnoeabs.peaks (2.34, 1.05, 27.04 ppm; 3.99 A): 2 out of 3 assignments used, quality = 1.00: HB3 ASP 26 + HG12 ILE 11 OK 97 97 100 100 3.3-4.0 8052/2.1=41, ~8050=40...(28) HB2 ASP 26 + HG12 ILE 11 OK 93 93 100 100 3.5-4.2 8052/2.1=39...(29) HB2 GLU 101 - HG12 ILE 11 far 0 96 0 - 7.4-9.7 Violated in 0 structures by 0.00 A. Peak 8052 from cnoeabs.peaks (2.34, 0.77, 13.56 ppm; 3.55 A): 2 out of 10 assignments used, quality = 1.00: HB3 ASP 26 + QD1 ILE 11 OK 97 97 100 100 1.9-3.1 ~8050=33, 11205/167=31...(36) HB2 ASP 26 + QD1 ILE 11 OK 92 93 100 99 2.0-3.1 11205/167=36...(36) HB2 GLU 101 - QD1 ILE 11 far 0 96 0 - 6.5-8.9 HG2 GLU 54 - QD1 ILE 23 far 0 94 0 - 7.0-8.1 HG2 GLU 75 - QD1 ILE 23 far 0 62 0 - 8.0-9.6 HB2 PRO 100 - QD1 ILE 11 far 0 77 0 - 8.3-9.9 HB2 ASP 26 - QD1 ILE 23 far 0 85 0 - 8.9-9.9 HB3 LEU 17 - QD1 ILE 23 far 0 80 0 - 9.3-10.5 HB2 GLN 81 - QD1 ILE 23 far 0 88 0 - 9.4-11.8 HB2 GLU 101 - QD1 ILE 23 far 0 89 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 8053 from cnoeabs.peaks (1.28, 0.85, 17.61 ppm; 3.40 A): 1 out of 3 assignments used, quality = 0.89: HG12 ILE 28 + QG2 ILE 11 OK 89 99 90 100 3.3-5.1 2.1/8762=76...(26) HB2 LYS 13 - QG2 ILE 11 far 0 81 0 - 6.4-7.3 QB ALA 93 - QG2 ILE 11 far 0 73 0 - 8.8-13.8 Violated in 17 structures by 0.50 A. Peak 8055 from cnoeabs.peaks (1.85, 0.85, 17.61 ppm; 3.40 A): 2 out of 6 assignments used, quality = 0.99: HB VAL 103 + QG2 ILE 11 OK 88 96 100 92 3.7-4.1 10311/167=38...(18) HB3 LEU 12 + QG2 ILE 11 OK 88 99 100 89 3.9-4.9 3.9/168=42, 4.5/8739=27...(10) HB3 GLN 96 - QG2 ILE 11 far 0 93 0 - 8.4-14.2 HB3 GLU 110 - QG2 ILE 11 far 0 85 0 - 8.5-22.9 HB VAL 76 - QG2 ILE 11 far 0 99 0 - 8.9-9.9 HB2 GLU 110 - QG2 ILE 11 far 0 63 0 - 9.4-23.6 Violated in 20 structures by 0.24 A. Peak 8057 from cnoeabs.peaks (1.52, 0.77, 13.56 ppm; 2.72 A): 2 out of 7 assignments used, quality = 0.92: QB ALA 73 + QD1 ILE 23 OK 88 95 100 92 1.9-2.4 8493=35, 2.1/10495=28...(20) HB3 LEU 51 + QD1 ILE 23 OK 33 55 85 71 2.4-4.6 3.1/8144=18, 4.0/8907=14...(18) HG LEU 12 - QD1 ILE 23 poor 19 95 20 - 4.0-4.7 HG LEU 109 - QD1 ILE 11 far 0 98 0 - 6.0-19.6 HB3 LEU 109 - QD1 ILE 11 far 0 71 0 - 6.6-19.4 HG LEU 12 - QD1 ILE 11 far 0 100 0 - 7.4-7.7 QB ALA 73 - QD1 ILE 11 far 0 100 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 8058 from cnoeabs.peaks (3.58, 0.77, 13.56 ppm; 3.51 A): 1 out of 4 assignments used, quality = 0.95: HA TRP 48 + QD1 ILE 23 OK 95 95 100 99 2.0-2.9 9318=75, 9315/8303=32...(22) HA THR 74 - QD1 ILE 23 poor 12 62 20 - 4.9-5.7 HA ILE 67 - QD1 ILE 23 far 0 89 0 - 8.6-9.4 HA2 GLY 30 - QD1 ILE 11 far 0 70 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 8059 from cnoeabs.peaks (5.33, 1.63, 42.55 ppm; 3.95 A): 2 out of 4 assignments used, quality = 0.98: HA PHE 10 + HB ILE 11 OK 90 100 90 100 5.2-5.5 8060/2.1=73...(22) HA ASP 26 + HB ILE 11 OK 78 98 80 100 4.9-5.7 3.0/8984=52, ~8050=36...(33) HG1 THR 37 - HB ILE 11 far 0 63 0 - 7.9-9.2 HA VAL 14 - HB ILE 11 far 0 59 0 - 9.0-9.4 Violated in 20 structures by 0.77 A. Peak 8060 from cnoeabs.peaks (5.32, 0.85, 17.61 ppm; 3.76 A): 1 out of 2 assignments used, quality = 0.99: HA PHE 10 + QG2 ILE 11 OK 99 100 100 100 4.4-5.0 6081/4.0=55...(22) HA ASP 26 - QG2 ILE 11 far 0 100 0 - 6.0-6.4 Violated in 20 structures by 1.00 A. Peak 8061 from cnoeabs.peaks (4.25, 0.85, 17.61 ppm; 3.83 A): 1 out of 6 assignments used, quality = 0.88: HA VAL 102 + QG2 ILE 11 OK 88 98 100 90 3.4-4.7 3.5/8736=44, 8067/168=34...(11) HA ILE 28 - QG2 ILE 11 poor 20 100 20 - 5.2-6.9 HA LEU 109 - QG2 ILE 11 far 0 100 0 - 8.6-19.8 HA VAL 29 - QG2 ILE 11 far 0 92 0 - 8.6-10.4 HA ALA 24 - QG2 ILE 11 far 0 100 0 - 8.6-9.1 HA3 GLY 106 - QG2 ILE 11 far 0 91 0 - 9.7-12.6 Violated in 10 structures by 0.14 A. Peak 8062 from cnoeabs.peaks (4.25, 0.77, 13.56 ppm; 4.10 A): 3 out of 12 assignments used, quality = 1.00: HA ILE 28 + QD1 ILE 11 OK 100 100 100 100 3.2-4.5 3.0/8743=59...(19) HA ALA 24 + QD1 ILE 23 OK 93 95 100 99 3.8-4.7 3.0/650=56, 8956/4.2=37...(19) HA ALA 47 + QD1 ILE 23 OK 85 85 100 99 3.6-4.6 2.1/8303=87, ~8305=52...(15) HA VAL 102 - QD1 ILE 11 far 0 100 0 - 5.9-6.8 HB THR 74 - QD1 ILE 23 far 0 84 0 - 6.6-7.4 HA VAL 29 - QD1 ILE 11 far 0 98 0 - 7.0-8.2 HA VAL 102 - QD1 ILE 23 far 0 95 0 - 7.3-8.1 HA LEU 109 - QD1 ILE 11 far 0 98 0 - 8.0-18.9 HA SER 38 - QD1 ILE 23 far 0 94 0 - 8.3-9.6 HA ALA 24 - QD1 ILE 11 far 0 100 0 - 8.4-9.4 HA SER 38 - QD1 ILE 11 far 0 100 0 - 8.9-10.4 HA3 GLY 106 - QD1 ILE 11 far 0 98 0 - 9.0-11.8 Violated in 0 structures by 0.00 A. Peak 8063 from cnoeabs.peaks (5.32, 0.77, 13.56 ppm; 4.59 A): 2 out of 3 assignments used, quality = 1.00: HA PHE 10 + QD1 ILE 11 OK 100 100 100 100 4.3-4.6 8060/167=85...(22) HA ASP 26 + QD1 ILE 11 OK 99 99 100 100 4.2-5.1 3.0/11206=43...(38) HA ASP 26 - QD1 ILE 23 far 0 94 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 8069 from cnoeabs.peaks (3.82, 0.85, 23.88 ppm; 3.73 A): 1 out of 10 assignments used, quality = 1.00: HA ALA 73 + QD1 LEU 12 OK 100 100 100 100 2.4-3.4 8078/2.1=82, 2323/2.1=42...(24) HA ALA 73 - QD1 LEU 51 far 5 93 5 - 5.2-7.3 HA ALA 73 - QG2 VAL 25 far 0 98 0 - 5.8-9.0 HB3 SER 105 - QD1 LEU 12 far 0 100 0 - 8.1-10.2 HB2 SER 105 - QD1 LEU 12 far 0 100 0 - 8.4-11.2 HB2 SER 105 - QG2 VAL 25 far 0 98 0 - 8.6-12.6 HB2 PHE 79 - QD1 LEU 12 far 0 81 0 - 9.4-10.9 HB3 SER 105 - QD1 LEU 51 far 0 93 0 - 9.5-12.4 HB2 SER 105 - QD1 LEU 51 far 0 93 0 - 9.5-13.7 HB3 SER 105 - QG2 VAL 25 far 0 98 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 8070 from cnoeabs.peaks (0.48, 1.53, 26.71 ppm; 3.85 A): 2 out of 4 assignments used, quality = 0.99: QG2 VAL 14 + HG LEU 12 OK 89 93 100 96 2.5-3.4 8090=48, 8812/2.1=28...(18) QD2 LEU 51 + HG LEU 12 OK 86 100 100 86 3.8-5.1 1480/2.1=29...(17) HG12 ILE 77 - HG LEU 12 far 0 95 0 - 6.2-8.0 QD2 LEU 51 - HG LEU 36 far 0 47 0 - 6.7-8.4 Violated in 0 structures by 0.00 A. Peak 8071 from cnoeabs.peaks (0.32, 0.85, 23.88 ppm; 2.80 A): 2 out of 14 assignments used, quality = 0.92: QD2 LEU 55 + QG2 VAL 25 OK 88 97 100 91 1.7-3.4 9510=43, 8150/2.1=27...(19) QD2 LEU 55 + QD1 LEU 51 OK 34 91 50 75 2.1-6.2 9510=16, 6707/9505=13...(18) QG2 VAL 76 - QD1 LEU 12 far 4 82 5 - 3.9-5.1 QD2 LEU 55 - QD1 LEU 12 far 0 99 0 - 5.2-6.4 QG2 ILE 61 - QG2 VAL 25 far 0 92 0 - 5.3-7.1 QG2 ILE 61 - QD1 LEU 51 far 0 86 0 - 5.7-9.2 QG1 VAL 21 - QD1 LEU 12 far 0 98 0 - 6.3-7.2 QG1 VAL 21 - QD1 LEU 51 far 0 90 0 - 6.3-9.7 QG2 VAL 76 - QG2 VAL 25 far 0 79 0 - 6.6-9.6 QG2 VAL 76 - QD1 LEU 51 far 0 72 0 - 7.1-8.7 HB2 LYS 58 - QD1 LEU 51 far 0 67 0 - 8.1-12.6 HB2 LYS 58 - QG2 VAL 25 far 0 74 0 - 8.1-10.8 QG2 ILE 61 - QD1 LEU 12 far 0 95 0 - 8.2-9.2 QG1 VAL 21 - QG2 VAL 25 far 0 96 0 - 8.9-10.9 Violated in 2 structures by 0.02 A. Peak 8072 from cnoeabs.peaks (0.29, 0.63, 25.54 ppm; 3.07 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 76 + QD2 LEU 12 OK 100 100 100 100 2.0-3.1 8504=95, 10211/10212=46...(22) QG1 VAL 21 - QD2 LEU 12 far 0 97 0 - 6.5-7.1 QD2 LEU 55 - QD2 LEU 12 far 0 65 0 - 7.2-7.9 Violated in 1 structures by 0.00 A. Peak 8073 from cnoeabs.peaks (0.21, 0.63, 25.54 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.98: QG1 VAL 102 + QD2 LEU 12 OK 98 98 100 100 1.8-1.9 8526=90, 2.1/10212=81...(32) QB ALA 24 - QD2 LEU 12 far 0 96 0 - 5.7-6.3 HG2 LYS 98 - QD2 LEU 12 far 0 63 0 - 8.3-11.4 Violated in 0 structures by 0.00 A. Peak 8074 from cnoeabs.peaks (0.95, 0.63, 25.54 ppm; 3.44 A): 2 out of 7 assignments used, quality = 0.99: QG1 VAL 76 + QD2 LEU 12 OK 97 98 100 99 1.9-3.8 2.1/8072=75, 2.1/9952=57...(17) QG1 VAL 14 + QD2 LEU 12 OK 73 100 85 86 4.5-5.1 10853/8526=31...(15) QG1 VAL 25 - QD2 LEU 12 far 4 90 5 - 4.9-7.0 QG2 THR 74 - QD2 LEU 12 far 0 99 0 - 6.5-6.7 HB2 LEU 15 - QD2 LEU 12 far 0 100 0 - 8.3-8.9 HG3 LYS 52 - QD2 LEU 12 far 0 98 0 - 8.4-11.3 HG13 ILE 28 - QD2 LEU 12 far 0 100 0 - 9.5-11.6 Violated in 13 structures by 0.06 A. Peak 8075 from cnoeabs.peaks (1.98, 0.63, 25.54 ppm; 3.43 A): 3 out of 8 assignments used, quality = 1.00: HB2 GLN 72 + QD2 LEU 12 OK 99 99 100 100 2.6-4.0 1.8/8476=62, 9879=51...(26) HB VAL 69 + QD2 LEU 12 OK 94 99 100 95 4.1-4.4 11167/2.1=28, ~11219=25...(19) HB3 GLU 101 + QD2 LEU 12 OK 29 68 90 47 4.5-6.1 10684/10212=18...(10) HG2 PRO 100 - QD2 LEU 12 far 0 92 0 - 5.2-8.8 HG3 PRO 100 - QD2 LEU 12 far 0 92 0 - 6.0-10.0 HB3 LEU 70 - QD2 LEU 12 far 0 71 0 - 6.6-7.2 HB3 PRO 100 - QD2 LEU 12 far 0 98 0 - 7.7-10.0 HG13 ILE 90 - QD2 LEU 12 far 0 81 0 - 9.0-17.3 Violated in 1 structures by 0.01 A. Peak 8076 from cnoeabs.peaks (2.27, 0.63, 25.54 ppm; 3.38 A): 2 out of 8 assignments used, quality = 1.00: HB3 GLN 72 + QD2 LEU 12 OK 100 100 100 100 1.9-4.1 8476=73, 3.0/9880=42...(32) HG2 GLN 72 + QD2 LEU 12 OK 93 93 100 100 1.8-4.2 9880=55, 1.8/9881=49...(27) HB2 GLU 75 - QD2 LEU 12 far 0 100 0 - 5.0-7.1 HB3 GLU 75 - QD2 LEU 12 far 0 100 0 - 5.3-7.1 HG3 GLU 101 - QD2 LEU 12 far 0 99 0 - 6.2-7.0 HG2 GLU 101 - QD2 LEU 12 far 0 100 0 - 7.0-7.8 HG2 GLN 96 - QD2 LEU 12 far 0 99 0 - 8.4-13.7 HG3 GLU 94 - QD2 LEU 12 far 0 90 0 - 9.1-15.5 Violated in 0 structures by 0.00 A. Peak 8077 from cnoeabs.peaks (1.96, 0.85, 23.88 ppm; 3.16 A): 4 out of 26 assignments used, quality = 0.99: HB VAL 69 + QD1 LEU 12 OK 94 100 100 94 2.8-3.4 11167=36, 8075/2.1=22...(23) HB VAL 69 + QG2 VAL 25 OK 70 98 95 75 1.9-4.7 11167=26, 10472/8471=18...(20) HB2 GLU 54 + QD1 LEU 51 OK 36 92 45 88 3.2-6.6 3.0/8344=35...(13) HB VAL 69 + QD1 LEU 51 OK 33 93 45 80 3.5-6.0 ~11169=35, ~9401=17...(16) HB2 GLU 54 - QG2 VAL 25 far 10 97 10 - 3.3-6.1 HB2 GLN 72 - QD1 LEU 12 far 0 84 0 - 4.8-5.9 HB3 LEU 70 - QD1 LEU 51 far 0 86 0 - 5.1-8.6 HB3 GLN 27 - QG2 VAL 25 far 0 96 0 - 5.1-7.6 HB2 GLN 27 - QG2 VAL 25 far 0 97 0 - 5.2-7.4 HB3 LEU 70 - QD1 LEU 12 far 0 95 0 - 5.8-7.1 HB3 LEU 70 - QG2 VAL 25 far 0 92 0 - 5.8-8.5 HB3 GLU 101 - QD1 LEU 12 far 0 93 0 - 6.7-7.7 HB2 GLN 72 - QG2 VAL 25 far 0 81 0 - 6.7-9.9 HB2 GLN 27 - QD1 LEU 51 far 0 92 0 - 7.5-11.0 HG2 PRO 100 - QD1 LEU 12 far 0 100 0 - 7.5-11.3 HB2 GLU 54 - QD1 LEU 12 far 0 99 0 - 7.6-8.7 HB3 GLU 101 - QG2 VAL 25 far 0 90 0 - 7.7-10.8 HB3 GLN 27 - QD1 LEU 51 far 0 90 0 - 7.9-11.5 HB2 GLN 72 - QD1 LEU 51 far 0 74 0 - 8.0-9.5 HG3 PRO 100 - QD1 LEU 12 far 0 100 0 - 8.2-12.5 HG2 PRO 100 - QG2 VAL 25 far 0 98 0 - 8.9-14.2 HB2 GLN 27 - QD1 LEU 12 far 0 99 0 - 9.5-10.6 HB3 GLU 101 - QD1 LEU 51 far 0 83 0 - 9.7-11.2 HG3 PRO 100 - QG2 VAL 25 far 0 98 0 - 9.8-15.6 HB3 GLN 27 - QD1 LEU 12 far 0 98 0 - 9.8-10.6 HB3 PRO 100 - QD1 LEU 12 far 0 79 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 8078 from cnoeabs.peaks (3.81, 0.63, 25.54 ppm; 3.13 A): 1 out of 7 assignments used, quality = 1.00: HA ALA 73 + QD2 LEU 12 OK 100 100 100 100 1.9-2.2 8490=55, 8069/2.1=48...(29) HB2 PHE 79 - QD2 LEU 12 far 0 91 0 - 7.4-8.8 HB2 SER 105 - QD2 LEU 12 far 0 100 0 - 8.3-11.0 HB3 SER 105 - QD2 LEU 12 far 0 100 0 - 8.8-10.4 HA TRP 80 - QD2 LEU 12 far 0 59 0 - 9.3-10.2 HB3 TRP 16 - QD2 LEU 12 far 0 73 0 - 9.3-11.5 HA LYS 98 - QD2 LEU 12 far 0 100 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 8080 from cnoeabs.peaks (8.38, 0.63, 25.54 ppm; 3.64 A): 3 out of 4 assignments used, quality = 1.00: H ALA 73 + QD2 LEU 12 OK 100 100 100 100 2.1-2.7 8488=99, 3.0/8078=65...(31) H VAL 103 + QD2 LEU 12 OK 79 99 100 80 3.8-4.7 4.3/10212=43...(6) H ILE 77 + QD2 LEU 12 OK 52 63 95 85 4.4-5.2 4.2/8072=45, 4.4/9952=36...(8) H TRP 48 - QD2 LEU 12 far 0 77 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 8081 from cnoeabs.peaks (8.41, 0.85, 23.88 ppm; 3.52 A): 2 out of 15 assignments used, quality = 0.88: H ALA 73 + QD1 LEU 12 OK 80 81 100 99 3.0-3.9 8488/2.1=57, 3.0/8069=51...(29) H TRP 48 + QD1 LEU 51 OK 39 93 50 84 3.6-6.9 ~9320=26, ~9405=26...(14) H LEU 55 - QD1 LEU 51 poor 20 60 45 73 3.6-6.6 9505=26, 4.6/10683=21...(12) H ASP 53 - QD1 LEU 51 poor 15 77 20 - 4.7-5.8 H LEU 55 - QG2 VAL 25 far 10 66 15 - 4.2-6.3 H VAL 103 - QD1 LEU 12 far 0 68 0 - 5.3-5.9 H ALA 73 - QD1 LEU 51 far 0 71 0 - 5.4-7.4 H ALA 73 - QG2 VAL 25 far 0 77 0 - 5.5-8.6 H VAL 103 - QG2 VAL 25 far 0 64 0 - 5.9-8.2 H TRP 48 - QD1 LEU 12 far 0 100 0 - 5.9-6.7 H ASP 53 - QG2 VAL 25 far 0 84 0 - 6.1-7.8 H TRP 48 - QG2 VAL 25 far 0 98 0 - 7.6-9.2 H LEU 55 - QD1 LEU 12 far 0 70 0 - 7.9-8.7 H VAL 103 - QD1 LEU 51 far 0 58 0 - 8.1-9.5 H ASP 53 - QD1 LEU 12 far 0 87 0 - 8.2-9.2 Violated in 2 structures by 0.02 A. Peak 8084 from cnoeabs.peaks (5.50, 0.50, 23.02 ppm; 4.17 A): 1 out of 1 assignment used, quality = 0.99: HA ILE 23 + QG2 VAL 14 OK 99 99 100 100 2.1-3.3 8814/2.1=68, 8925=59...(15) Violated in 0 structures by 0.00 A. Peak 8085 from cnoeabs.peaks (5.28, 0.50, 23.02 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.26: HA PHE 104 + QG2 VAL 14 OK 26 77 45 76 4.3-5.6 10803/352=37...(7) HA ASP 26 - QG2 VAL 14 far 0 71 0 - 9.4-10.2 Violated in 20 structures by 1.44 A. Peak 8090 from cnoeabs.peaks (1.52, 0.50, 23.02 ppm; 3.44 A): 2 out of 4 assignments used, quality = 0.99: HG LEU 12 + QG2 VAL 14 OK 92 100 100 92 2.5-3.4 8070=34, 2.1/8812=27...(18) QB ALA 73 + QG2 VAL 14 OK 85 100 100 85 3.9-4.6 8495=29, 9904/9955=15...(17) HB3 LEU 51 - QG2 VAL 14 far 0 61 0 - 7.3-8.7 HB3 LEU 83 - QG2 VAL 14 far 0 68 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 8091 from cnoeabs.peaks (1.86, 0.50, 23.02 ppm; 3.93 A): 2 out of 6 assignments used, quality = 1.00: HB VAL 76 + QG2 VAL 14 OK 99 99 100 100 2.9-3.4 2.1/9955=65, ~10930=52...(25) HB3 LEU 12 + QG2 VAL 14 OK 90 99 100 91 4.4-5.3 3.0/8090=35, 1.8/8768=26...(15) HB VAL 103 - QG2 VAL 14 poor 19 96 20 - 5.0-7.4 HB3 GLN 96 - QG2 VAL 14 far 0 94 0 - 7.9-12.7 HB2 LEU 17 - QG2 VAL 14 far 0 100 0 - 8.8-10.2 HB2 GLN 89 - QG2 VAL 14 far 0 100 0 - 9.3-15.3 Violated in 0 structures by 0.00 A. Peak 8095 from cnoeabs.peaks (0.24, 0.50, 23.02 ppm; 2.99 A): 1 out of 3 assignments used, quality = 0.97: QG1 VAL 102 + QG2 VAL 14 OK 97 99 100 99 1.7-2.2 8527=74, 2.1/10303=54...(25) QB ALA 24 - QG2 VAL 14 far 0 57 0 - 4.6-5.5 HG2 LYS 98 - QG2 VAL 14 far 0 98 0 - 7.1-10.7 Violated in 0 structures by 0.00 A. Peak 8099 from cnoeabs.peaks (3.82, 0.44, 23.32 ppm; 3.18 A): 3 out of 6 assignments used, quality = 0.97: HB3 SER 105 + QD2 LEU 15 OK 88 100 95 92 1.9-5.0 10251=51, 1.8/10251=30...(14) HB2 SER 105 + QD2 LEU 15 OK 68 100 75 91 2.4-5.1 10251=42, 1.8/10251=36...(12) HA LYS 98 + HG3 LYS 98 OK 36 37 100 97 2.2-3.9 3.7=63, 2747/3.0=47...(17) HB3 TRP 16 - QD2 LEU 15 poor 13 59 55 39 3.6-6.4 4.0/411=26, 4.3/8823=14...(4) HB3 SER 107 - QD2 LEU 15 far 11 75 15 - 2.9-11.4 HB2 PHE 79 - HG3 LYS 98 far 0 26 0 - 5.1-9.0 Violated in 6 structures by 0.01 A. Peak 8101 from cnoeabs.peaks (6.34, 0.12, 23.78 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.98: QE TYR 39 + QD1 LEU 15 OK 98 99 100 100 2.0-5.1 8104/2.1=90, 2.2/8822=81...(14) Violated in 0 structures by 0.00 A. Peak 8102 from cnoeabs.peaks (6.94, 0.12, 23.78 ppm; 4.34 A): 3 out of 5 assignments used, quality = 0.82: QE PHE 41 + QD1 LEU 15 OK 56 77 75 97 3.3-7.8 2.2/8821=73, ~8824=45...(14) H LEU 17 + QD1 LEU 15 OK 39 96 55 74 3.5-6.5 8823/2.1=43...(5) QD PHE 41 + QD1 LEU 15 OK 33 65 60 85 4.5-8.1 3.8/8821=54...(11) HD22 ASN 108 - QD1 LEU 15 far 14 94 15 - 3.0-14.5 HE22 GLN 19 - QD1 LEU 15 far 0 100 0 - 8.1-13.5 Violated in 6 structures by 0.29 A. Peak 8104 from cnoeabs.peaks (6.34, 0.44, 23.32 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.97: QE TYR 39 + QD2 LEU 15 OK 97 98 100 99 2.2-5.2 8101/2.1=58, 2.2/8825=53...(13) Violated in 12 structures by 0.29 A. Peak 8112 from cnoeabs.peaks (6.91, 2.21, 45.42 ppm; 4.12 A): 2 out of 4 assignments used, quality = 0.85: QD PHE 41 + HB2 ASN 20 OK 78 100 95 82 3.0-6.1 8113/1.8=48, ~10406=36...(9) HH2 TRP 80 + HB2 ASN 20 OK 34 73 65 71 4.3-7.0 ~10512=28, 11243/2.9=24...(5) H LEU 17 - HB2 ASN 20 far 15 97 15 - 5.0-8.1 HE22 GLN 19 - HB2 ASN 20 far 0 81 0 - 6.2-10.1 Violated in 11 structures by 0.09 A. Peak 8113 from cnoeabs.peaks (6.90, 2.45, 45.42 ppm; 4.27 A): 2 out of 4 assignments used, quality = 0.90: QD PHE 41 + HB3 ASN 20 OK 85 100 100 85 2.8-4.8 8112/1.8=55...(7) HH2 TRP 80 + HB3 ASN 20 OK 34 88 50 77 4.9-7.5 11243/2.9=31, ~10512=31...(5) H LEU 17 - HB3 ASN 20 poor 8 88 25 37 4.9-8.4 4.8/8596=19, 4.8/8596=16...(4) HE22 GLN 19 - HB3 ASN 20 far 6 63 10 - 4.7-9.9 Violated in 11 structures by 0.04 A. Peak 8117 from cnoeabs.peaks (3.16, 0.31, 20.01 ppm; 3.65 A): 2 out of 4 assignments used, quality = 0.99: HB3 TRP 42 + QG1 VAL 21 OK 90 99 100 90 2.5-4.0 3.8/8880=30...(11) HB2 TRP 42 + QG1 VAL 21 OK 89 99 100 90 3.8-5.0 3.8/8880=30...(11) HB2 TRP 16 - QG1 VAL 21 far 0 85 0 - 7.3-9.0 HB3 ASP 46 - QG1 VAL 21 far 0 100 0 - 8.1-10.1 Violated in 8 structures by 0.04 A. Peak 8118 from cnoeabs.peaks (3.40, 0.31, 20.01 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: HA ILE 77 + QG1 VAL 21 OK 100 100 100 100 2.7-3.4 8511=100, 8870/2.1=52...(16) HB3 TRP 48 - QG1 VAL 21 far 0 100 0 - 6.1-8.6 HB3 PHE 40 - QG1 VAL 21 far 0 100 0 - 6.6-8.2 Violated in 0 structures by 0.00 A. Peak 8119 from cnoeabs.peaks (0.50, 0.31, 20.01 ppm; 3.64 A): 2 out of 4 assignments used, quality = 1.00: HG12 ILE 77 + QG1 VAL 21 OK 99 100 100 99 2.7-4.3 2.1/9976=67, 1.8/8868=48...(10) QG2 VAL 14 + QG1 VAL 21 OK 84 100 90 93 4.0-5.4 8120/2.1=39, 8815/4.3=36...(13) QD2 LEU 51 - QG1 VAL 21 far 0 92 0 - 7.0-8.2 HG3 LYS 98 - QG1 VAL 21 far 0 90 0 - 10.0-12.8 Violated in 3 structures by 0.02 A. Peak 8120 from cnoeabs.peaks (0.50, 0.70, 22.15 ppm; 3.42 A): 2 out of 4 assignments used, quality = 0.99: QG2 VAL 14 + QG2 VAL 21 OK 92 100 100 92 3.0-3.9 2.1/8121=37...(10) HG12 ILE 77 + QG2 VAL 21 OK 82 100 90 92 3.3-5.1 ~9976=34, 8119/2.1=33...(9) QD2 LEU 51 - QG2 VAL 21 far 0 92 0 - 7.0-8.2 HG3 LYS 98 - QG2 VAL 21 far 0 90 0 - 8.6-11.4 Violated in 2 structures by 0.01 A. Peak 8121 from cnoeabs.peaks (0.96, 0.70, 22.15 ppm; 2.79 A): 2 out of 5 assignments used, quality = 0.95: QG1 VAL 76 + QG2 VAL 21 OK 84 96 95 92 3.0-4.7 8500=79, 10929/11149=27...(10) QG1 VAL 14 + QG2 VAL 21 OK 71 99 100 72 2.2-3.2 2.1/8120=23...(14) HB2 LEU 15 - QG2 VAL 21 far 0 100 0 - 4.4-5.8 QG2 THR 74 - QG2 VAL 21 far 0 100 0 - 8.1-9.1 QG1 VAL 25 - QG2 VAL 21 far 0 93 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 8125 from cnoeabs.peaks (0.44, 0.13, 21.17 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.98: QD2 LEU 15 + QB ALA 22 OK 98 100 100 98 3.4-4.7 3.1/8127=41, 3.1/8128=38...(21) QD2 LEU 51 - QB ALA 22 far 0 57 0 - 6.3-7.8 Violated in 18 structures by 0.51 A. Peak 8126 from cnoeabs.peaks (0.84, 0.13, 21.17 ppm; 3.15 A): 4 out of 10 assignments used, quality = 0.99: QD1 LEU 17 + QB ALA 22 OK 86 100 100 86 1.9-3.4 393=25, 2.1/10210=24...(18) QD2 LEU 17 + QB ALA 22 OK 65 100 80 81 3.3-5.2 10210=29, 2.1/393=17...(19) QG2 ILE 23 + QB ALA 22 OK 51 61 100 83 4.1-4.4 4.0/602=33, 8911/2.1=24...(13) HG LEU 15 + QB ALA 22 OK 42 100 45 93 3.6-5.4 2.1/8125=51, 3.0/8127=32...(16) QD1 LEU 51 - QB ALA 22 far 0 96 0 - 5.2-8.3 QD1 LEU 12 - QB ALA 22 far 0 100 0 - 6.1-7.0 QD1 LEU 109 - QB ALA 22 far 0 100 0 - 7.0-16.5 QG2 VAL 25 - QB ALA 22 far 0 100 0 - 7.7-9.1 QG1 VAL 103 - QB ALA 22 far 0 77 0 - 8.1-10.4 QG2 VAL 102 - QB ALA 22 far 0 100 0 - 8.6-9.5 Violated in 1 structures by 0.00 A. Peak 8127 from cnoeabs.peaks (0.94, 0.13, 21.17 ppm; 3.39 A): 2 out of 4 assignments used, quality = 0.95: HB2 LEU 15 + QB ALA 22 OK 92 96 100 96 2.4-3.4 3.1/8125=47, 1.8/8128=46...(17) QG1 VAL 14 + QB ALA 22 OK 39 100 55 72 4.3-5.1 4.2/8887=33, ~8815=24...(8) QG1 VAL 76 - QB ALA 22 far 0 100 0 - 6.2-7.0 QG1 VAL 25 - QB ALA 22 far 0 70 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 8128 from cnoeabs.peaks (1.22, 0.13, 21.17 ppm; 3.35 A): 2 out of 4 assignments used, quality = 0.98: HB3 LEU 15 + QB ALA 22 OK 96 100 100 97 1.9-3.2 1.8/8127=49, 3.1/8125=46...(16) HG13 ILE 23 + QB ALA 22 OK 57 99 65 88 4.5-5.0 635/602=41, 8910/2.1=27...(11) HB2 LEU 12 - QB ALA 22 far 0 61 0 - 9.4-10.2 HD2 LYS 84 - QB ALA 22 far 0 94 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 8129 from cnoeabs.peaks (2.03, 0.13, 21.17 ppm; 3.45 A): 1 out of 4 assignments used, quality = 0.99: HB2 TYR 39 + QB ALA 22 OK 99 100 100 99 2.1-4.8 1.8/8130=64, 2.5/8134=61...(8) HG3 GLN 50 - QB ALA 22 far 0 99 0 - 8.1-9.3 QE MET 92 - QB ALA 22 far 0 100 0 - 8.7-14.9 HB2 GLN 49 - QB ALA 22 far 0 81 0 - 10.0-11.4 Violated in 16 structures by 0.62 A. Peak 8130 from cnoeabs.peaks (2.50, 0.13, 21.17 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.98: HB3 TYR 39 + QB ALA 22 OK 98 99 100 99 1.9-4.7 1.8/8129=81, 2.5/8134=69...(9) HE3 LYS 13 - QB ALA 22 far 0 96 0 - 7.7-10.5 Violated in 2 structures by 0.09 A. Peak 8132 from cnoeabs.peaks (4.61, 0.13, 21.17 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: HA PHE 41 + QB ALA 22 OK 100 100 100 100 2.0-2.8 9234=80, 8133/2.1=63...(11) HB THR 37 - QB ALA 22 far 0 93 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 8133 from cnoeabs.peaks (4.61, 5.61, 47.96 ppm; 3.85 A): 1 out of 1 assignment used, quality = 0.97: HA PHE 41 + HA ALA 22 OK 97 100 100 97 1.9-3.8 8132/2.1=74...(9) Violated in 0 structures by 0.00 A. Peak 8134 from cnoeabs.peaks (6.60, 0.13, 21.17 ppm; 3.45 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 39 + QB ALA 22 OK 99 100 100 99 1.9-3.1 2.5/8129=61, 2.5/8130=55...(14) Violated in 0 structures by 0.00 A. Peak 8135 from cnoeabs.peaks (6.91, 0.13, 21.17 ppm; 3.48 A): 2 out of 4 assignments used, quality = 0.96: QD PHE 41 + QB ALA 22 OK 95 98 100 97 2.0-3.7 2.2/11151=59...(14) H LEU 17 + QB ALA 22 OK 23 99 40 59 3.8-5.7 8841/10310=26...(6) HE22 GLN 19 - QB ALA 22 far 0 90 0 - 6.8-12.2 HH2 TRP 80 - QB ALA 22 far 0 61 0 - 8.3-9.8 Violated in 3 structures by 0.01 A. Peak 8137 from cnoeabs.peaks (9.07, 0.13, 21.17 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: H PHE 40 + QB ALA 22 OK 100 100 100 100 2.8-3.5 8280=100, 8562/602=59...(13) Violated in 0 structures by 0.00 A. Peak 8139 from cnoeabs.peaks (0.48, 1.77, 41.91 ppm; 3.56 A): 3 out of 4 assignments used, quality = 1.00: QD2 LEU 51 + HB ILE 23 OK 94 100 100 94 2.4-4.1 8144/645=35, 8324=34...(24) QG2 VAL 14 + HB ILE 23 OK 88 91 100 97 2.6-3.5 8084/3.0=40, 8140/2.1=39...(17) HG12 ILE 77 + HB ILE 23 OK 29 93 35 90 4.4-5.6 8140/2.1=33, 8144/645=24...(14) QD2 LEU 15 - HB ILE 23 far 0 57 0 - 7.2-9.2 Violated in 0 structures by 0.00 A. Peak 8140 from cnoeabs.peaks (0.48, 0.80, 17.01 ppm; 2.72 A): 3 out of 7 assignments used, quality = 0.98: QG2 VAL 14 + QG2 ILE 23 OK 89 95 100 94 1.7-2.1 3.2/10770=26...(26) HG12 ILE 77 + QG2 ILE 23 OK 76 96 100 79 2.0-3.1 2.1/8512=17...(22) QD2 LEU 51 + QG2 ILE 23 OK 32 99 40 82 3.7-4.8 8144/646=19, 8324/2.1=17...(27) HG3 LYS 98 - QG2 ILE 90 poor 17 85 20 - 3.6-14.4 QG2 VAL 14 - QG2 ILE 90 far 0 79 0 - 5.3-12.6 HG12 ILE 77 - QG2 ILE 90 far 0 81 0 - 8.8-17.0 QD2 LEU 51 - QG2 ILE 28 far 0 89 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 8141 from cnoeabs.peaks (0.29, 0.80, 17.01 ppm; 3.59 A): 2 out of 6 assignments used, quality = 0.99: QG2 VAL 76 + QG2 ILE 23 OK 93 100 100 93 3.7-4.7 2.1/10929=51...(15) QG1 VAL 21 + QG2 ILE 23 OK 90 93 100 97 3.1-3.8 2.1/11149=87, 11148=43...(12) HG2 LYS 98 - QG2 ILE 90 far 7 48 15 - 4.6-13.2 QG2 VAL 76 - QG2 ILE 90 far 0 87 0 - 5.7-13.3 QG1 VAL 21 - QG2 ILE 90 far 0 77 0 - 6.9-12.3 HG2 LYS 98 - QG2 ILE 23 far 0 61 0 - 9.4-12.6 Violated in 1 structures by 0.00 A. Peak 8142 from cnoeabs.peaks (0.48, 1.23, 25.35 ppm; 4.06 A): 3 out of 4 assignments used, quality = 1.00: QD2 LEU 51 + HG13 ILE 23 OK 98 100 100 98 4.0-5.5 8144/2.1=47, 8932/1.8=42...(21) HG12 ILE 77 + HG13 ILE 23 OK 92 95 100 97 3.4-5.1 ~8513=41, ~8546=36...(13) QG2 VAL 14 + HG13 ILE 23 OK 89 93 100 96 4.4-5.1 10852/3.0=44...(13) HG3 LYS 98 - HG2 LYS 88 far 0 44 0 - 7.6-12.6 Violated in 0 structures by 0.00 A. Peak 8143 from cnoeabs.peaks (1.44, 1.72, 25.35 ppm; 3.74 A): 2 out of 11 assignments used, quality = 0.99: QB ALA 47 + HG12 ILE 23 OK 98 99 100 100 1.9-2.7 8305/1.8=80, 8303/2.1=78...(18) HG LEU 70 + HG LEU 55 OK 42 76 60 92 4.4-6.0 8350/2.1=44, ~8566=26...(17) HG3 LYS 58 - HG LEU 55 far 3 57 5 - 5.2-9.0 QB ALA 57 - HG LEU 55 far 0 80 0 - 5.9-6.3 HB2 LEU 36 - HG LEU 55 far 0 68 0 - 6.0-8.3 QB ALA 45 - HG12 ILE 23 far 0 77 0 - 6.9-8.0 HB ILE 77 - HG12 ILE 23 far 0 88 0 - 7.3-8.2 HG LEU 70 - HG12 ILE 23 far 0 99 0 - 8.5-10.6 QB ALA 47 - HG LEU 55 far 0 76 0 - 8.6-9.6 HG13 ILE 11 - HG LEU 55 far 0 72 0 - 9.5-10.8 HB2 LEU 36 - HG12 ILE 23 far 0 92 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 8144 from cnoeabs.peaks (0.48, 0.75, 13.70 ppm; 2.63 A): 3 out of 8 assignments used, quality = 0.99: QD2 LEU 51 + QD1 ILE 23 OK 96 100 100 96 1.8-3.1 9401=38, 9410/8935=20...(32) HG12 ILE 77 + QD1 ILE 23 OK 67 88 95 80 2.9-4.1 2.1/8546=33, 3.1/8936=19...(21) QG2 VAL 14 + QD1 ILE 23 OK 36 85 60 70 3.7-4.4 8140/646=16, 8084/609=14...(18) QD2 LEU 51 - QD1 ILE 11 far 0 95 0 - 7.3-9.1 HB2 LYS 52 - QD1 ILE 23 far 0 100 0 - 7.4-8.6 QG2 VAL 14 - QD1 ILE 11 far 0 77 0 - 7.6-8.5 QD2 LEU 15 - QD1 ILE 23 far 0 65 0 - 7.7-9.3 QD2 LEU 15 - QD1 ILE 11 far 0 58 0 - 8.9-11.4 Violated in 1 structures by 0.00 A. Peak 8145 from cnoeabs.peaks (9.07, 0.20, 23.38 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: H PHE 40 + QB ALA 24 OK 100 100 100 100 3.1-4.1 8279=100, 6480/9199=75...(8) Violated in 0 structures by 0.00 A. Peak 8146 from cnoeabs.peaks (4.52, 0.20, 23.38 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: HA TYR 39 + QB ALA 24 OK 100 100 100 100 1.9-2.7 9199=99, 6480/8279=59...(8) Violated in 0 structures by 0.00 A. Peak 8147 from cnoeabs.peaks (6.60, 0.20, 23.38 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 39 + QB ALA 24 OK 99 100 100 99 2.3-4.5 3.7/9199=67, 2.2/8972=59...(11) Violated in 0 structures by 0.00 A. Peak 8148 from cnoeabs.peaks (0.84, 4.25, 50.30 ppm; 3.60 A): 3 out of 11 assignments used, quality = 1.00: QG2 VAL 25 + HA ALA 24 OK 92 99 100 93 3.6-5.0 4.0/654=43, 8779=28...(17) QD1 LEU 12 + HA ALA 24 OK 90 99 100 91 3.8-4.4 10845/3.0=40, 8779=28...(19) QD1 LEU 51 + HA ALA 24 OK 79 93 100 85 1.9-4.9 8779=25, 8149/2.1=16...(22) QG2 ILE 23 - HA ALA 24 far 0 68 0 - 5.3-5.4 QG1 VAL 103 - HA ALA 24 far 0 71 0 - 6.6-9.3 QG2 VAL 102 - HA ALA 24 far 0 100 0 - 8.4-9.3 HG LEU 15 - HA ALA 24 far 0 100 0 - 8.5-10.8 QG2 ILE 11 - HA ALA 24 far 0 98 0 - 8.6-9.1 QD1 LEU 17 - HA ALA 24 far 0 100 0 - 8.8-10.5 QD1 LEU 109 - HA ALA 24 far 0 100 0 - 9.6-20.3 QD2 LEU 17 - HA ALA 24 far 0 100 0 - 9.7-11.9 Violated in 1 structures by 0.00 A. Peak 8149 from cnoeabs.peaks (0.84, 0.20, 23.38 ppm; 3.86 A): 3 out of 10 assignments used, quality = 1.00: QG2 VAL 25 + QB ALA 24 OK 97 100 100 97 4.1-4.9 4.0/6304=50, 8148/2.1=26...(20) QD1 LEU 12 + QB ALA 24 OK 94 100 100 94 4.1-4.6 10845/2.9=45...(19) QD1 LEU 51 + QB ALA 24 OK 76 98 95 82 3.2-5.8 8148/2.1=23...(15) QG1 VAL 103 - QB ALA 24 poor 16 84 25 76 4.6-6.9 8806/8807=34...(10) HG LEU 15 - QB ALA 24 far 0 100 0 - 5.4-7.7 QD1 LEU 109 - QB ALA 24 far 0 100 0 - 6.5-15.3 QD1 LEU 17 - QB ALA 24 far 0 99 0 - 6.7-8.2 QG2 ILE 11 - QB ALA 24 far 0 100 0 - 6.7-7.2 QG2 VAL 102 - QB ALA 24 far 0 100 0 - 7.2-7.9 QD2 LEU 17 - QB ALA 24 far 0 100 0 - 7.5-9.0 Violated in 1 structures by 0.00 A. Peak 8150 from cnoeabs.peaks (0.33, 1.71, 35.27 ppm; 4.27 A): 1 out of 6 assignments used, quality = 0.99: QD2 LEU 55 + HB VAL 25 OK 99 100 100 99 2.5-3.9 8071/2.1=69, 8947/2.1=43...(17) QG2 ILE 61 - HB VAL 25 far 0 100 0 - 7.0-8.5 QG1 VAL 21 - HB3 LYS 88 far 0 79 0 - 9.6-12.0 QG2 VAL 76 - HB VAL 25 far 0 63 0 - 9.6-11.1 HB2 LYS 58 - HB VAL 25 far 0 92 0 - 9.7-12.0 QG2 VAL 76 - HB3 LYS 88 far 0 54 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 8154 from cnoeabs.peaks (2.82, 0.97, 22.57 ppm; 3.27 A): 1 out of 8 assignments used, quality = 0.69: HB2 PHE 10 + QG1 VAL 25 OK 69 100 70 99 3.8-5.4 1.8/8950=64, 8720=57...(17) HD2 ARG 66 - QG1 VAL 25 far 0 87 0 - 7.0-8.8 HB3 ASN 108 - QG1 VAL 14 far 0 48 0 - 7.7-15.9 HE3 LYS 52 - QG1 VAL 25 far 0 96 0 - 8.3-10.6 HB2 ASN 78 - QG1 VAL 14 far 0 36 0 - 8.7-9.6 HE3 LYS 84 - QG1 VAL 14 far 0 41 0 - 9.3-12.7 HB2 TRP 48 - QG1 VAL 25 far 0 68 0 - 9.4-10.9 HB2 TRP 48 - QG1 VAL 14 far 0 28 0 - 9.5-11.2 Violated in 20 structures by 1.22 A. Peak 8155 from cnoeabs.peaks (5.50, 0.85, 24.01 ppm; 3.82 A): 2 out of 3 assignments used, quality = 0.95: HA ILE 23 + QD1 LEU 12 OK 93 99 100 95 3.6-4.6 6292/10845=41, ~8777=24...(22) HA ILE 23 + QD1 LEU 51 OK 31 83 50 74 4.1-7.2 8925/2.1=21, ~8139=15...(13) HA ILE 23 - QG2 VAL 25 far 0 100 0 - 6.2-8.0 Violated in 15 structures by 0.23 A. Peak 8156 from cnoeabs.peaks (7.05, 0.85, 24.01 ppm; 3.14 A): 4 out of 20 assignments used, quality = 0.98: QD PHE 10 + QG2 VAL 25 OK 81 98 85 97 3.4-4.9 8968/2.1=47, 8723=36...(23) QE PHE 40 + QD1 LEU 51 OK 76 79 100 96 1.9-3.5 2.2/9220=39, ~10759=22...(31) QE PHE 40 + QG2 VAL 25 OK 40 99 55 73 3.8-6.0 10400/2.1=15, 10402=12...(21) HZ PHE 40 + QD1 LEU 51 OK 31 49 75 84 3.8-5.3 3.8/9220=26...(22) HE22 GLN 72 - QD1 LEU 12 far 5 98 5 - 3.7-6.6 QE PHE 40 - QD1 LEU 12 far 5 96 5 - 4.6-6.3 HZ PHE 40 - QG2 VAL 25 far 0 68 0 - 5.0-7.3 HD21 ASN 68 - QG2 VAL 25 far 0 100 0 - 5.0-9.9 QD PHE 10 - QD1 LEU 51 far 0 78 0 - 5.3-8.7 HE22 GLN 72 - QG2 VAL 25 far 0 100 0 - 5.4-9.7 HD21 ASN 68 - QD1 LEU 12 far 0 99 0 - 6.0-10.1 HZ PHE 40 - QD1 LEU 12 far 0 64 0 - 6.6-8.4 HD21 ASN 68 - QD1 LEU 51 far 0 83 0 - 7.0-12.2 HH2 TRP 48 - QD1 LEU 51 far 0 68 0 - 7.0-9.8 QD PHE 10 - QD1 LEU 12 far 0 96 0 - 7.2-7.9 QE PHE 99 - QD1 LEU 12 far 0 98 0 - 7.4-8.5 HE22 GLN 72 - QD1 LEU 51 far 0 82 0 - 7.5-10.3 HH2 TRP 48 - QD1 LEU 12 far 0 86 0 - 8.7-9.6 HH2 TRP 48 - QG2 VAL 25 far 0 90 0 - 9.4-11.2 QE PHE 99 - QG2 VAL 25 far 0 100 0 - 9.5-13.0 Violated in 5 structures by 0.01 A. Peak 8157 from cnoeabs.peaks (7.08, 0.86, 23.70 ppm; 3.06 A): 3 out of 17 assignments used, quality = 0.97: QE PHE 40 + QD1 LEU 51 OK 88 92 100 96 1.9-3.5 2.2/9220=37, 8326/2.1=21...(30) HZ PHE 40 + QD1 LEU 51 OK 63 100 70 90 3.8-5.3 3.8/9220=25...(26) QE PHE 40 + QG2 VAL 25 OK 28 71 55 71 3.8-6.0 10400/2.1=13, 10402=10...(21) HE22 GLN 72 - QD1 LEU 12 far 4 75 5 - 3.7-6.6 QE PHE 40 - QD1 LEU 12 far 0 82 0 - 4.6-6.3 HZ PHE 40 - QG2 VAL 25 far 0 82 0 - 5.0-7.3 HD21 ASN 68 - QG2 VAL 25 far 0 55 0 - 5.0-9.9 HE22 GLN 72 - QG2 VAL 25 far 0 64 0 - 5.4-9.7 HD21 ASN 68 - QD1 LEU 12 far 0 66 0 - 6.0-10.1 HZ PHE 40 - QD1 LEU 12 far 0 93 0 - 6.6-8.4 HD21 ASN 68 - QD1 LEU 51 far 0 75 0 - 7.0-12.2 HH2 TRP 48 - QD1 LEU 51 far 0 99 0 - 7.0-9.8 QE PHE 99 - QD1 LEU 12 far 0 55 0 - 7.4-8.5 HE22 GLN 72 - QD1 LEU 51 far 0 85 0 - 7.5-10.3 HH2 TRP 48 - QD1 LEU 12 far 0 92 0 - 8.7-9.6 HH2 TRP 48 - QG2 VAL 25 far 0 80 0 - 9.4-11.2 QE PHE 99 - QG2 VAL 25 far 0 46 0 - 9.5-13.0 Violated in 5 structures by 0.04 A. Peak 8161 from cnoeabs.peaks (1.73, 5.31, 52.61 ppm; 4.45 A): 3 out of 5 assignments used, quality = 1.00: HB3 LEU 36 + HA ASP 26 OK 95 95 100 100 2.1-3.3 4.0/8547=59...(21) HB VAL 25 + HA ASP 26 OK 89 90 100 99 4.9-5.6 ~6315=52, 8970/9179=42...(15) HB3 PRO 35 + HA ASP 26 OK 74 82 90 100 5.4-6.1 2.3/10941=83, 9132=80...(7) HG LEU 55 - HA ASP 26 far 0 97 0 - 7.9-9.4 HB3 ARG 66 - HA ASP 26 far 0 96 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 8164 from cnoeabs.peaks (1.14, 1.97, 31.64 ppm; 3.80 A): 3 out of 24 assignments used, quality = 1.00: QD1 LEU 36 + HB2 GLN 27 OK 100 100 100 100 1.9-3.6 8254/3.0=60, 9164/3.0=51...(33) QD1 LEU 36 + HB3 GLN 27 OK 99 99 100 100 2.1-3.5 8254/3.0=60, 9164/3.0=51...(32) HB2 LEU 12 + HB VAL 69 OK 42 42 100 99 2.0-2.4 11219/2.1=64, ~9814=47...(19) HG LEU 51 - HB VAL 69 poor 16 52 30 - 4.2-6.6 HB2 LEU 51 - HB VAL 69 poor 14 41 35 - 4.6-7.4 HG2 LYS 13 - HB VAL 69 far 0 79 0 - 7.1-8.9 HG3 LYS 13 - HB VAL 69 far 0 79 0 - 7.4-10.1 HG3 ARG 66 - HB VAL 69 far 0 77 0 - 7.5-8.8 HD3 LYS 98 - HB3 PRO 100 far 0 40 0 - 7.7-9.7 QD1 LEU 36 - HB VAL 69 far 0 79 0 - 7.9-9.0 QG2 THR 5 - HB2 GLN 27 far 0 99 0 - 8.1-15.9 HB2 LYS 98 - HB3 PRO 100 far 0 59 0 - 8.3-9.9 HD3 LYS 52 - HB VAL 69 far 0 74 0 - 8.5-11.3 HG3 ARG 66 - HB2 GLN 27 far 0 99 0 - 8.7-12.0 HG3 LYS 13 - HB3 GLN 27 far 0 100 0 - 8.7-11.6 HG2 LYS 13 - HB3 GLN 27 far 0 100 0 - 8.8-10.7 HG2 LYS 13 - HB2 GLN 27 far 0 100 0 - 8.8-11.4 HG3 LYS 13 - HB2 GLN 27 far 0 100 0 - 9.0-12.5 HB VAL 14 - HB VAL 69 far 0 68 0 - 9.3-10.5 HG LEU 51 - HB2 GLN 27 far 0 73 0 - 9.3-12.1 QG2 THR 5 - HB3 GLN 27 far 0 99 0 - 9.3-15.6 HG3 ARG 66 - HB3 GLN 27 far 0 98 0 - 9.4-13.5 HG LEU 51 - HB3 GLN 27 far 0 73 0 - 9.4-13.0 HB2 LEU 51 - HB2 GLN 27 far 0 59 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 8165 from cnoeabs.peaks (0.73, 2.07, 33.17 ppm; 3.76 A): 2 out of 3 assignments used, quality = 1.00: QG2 VAL 29 + HG2 GLN 27 OK 100 100 100 100 2.3-3.2 8194=97, 8195/1.8=85...(18) QG1 VAL 29 + HG2 GLN 27 OK 81 85 95 100 4.6-5.3 2.1/8194=75, 8198/1.8=54...(15) QD1 ILE 11 - HG2 GLN 27 far 0 59 0 - 5.4-7.3 Violated in 0 structures by 0.00 A. Peak 8166 from cnoeabs.peaks (0.73, 2.18, 33.17 ppm; 3.51 A): 2 out of 7 assignments used, quality = 1.00: QG2 VAL 29 + HG3 GLN 27 OK 100 100 100 100 2.2-3.1 8195=100, 8194/1.8=74...(18) QG1 VAL 29 + HG3 GLN 27 OK 72 85 85 99 4.2-5.7 2.1/8195=72, 8198=52...(14) QD1 ILE 11 - HG3 GLN 27 far 0 59 0 - 5.2-6.9 QG2 VAL 21 - HB VAL 102 far 0 73 0 - 7.7-8.6 QD1 ILE 23 - HB VAL 102 far 0 80 0 - 7.8-8.6 QD1 ILE 11 - HB VAL 102 far 0 58 0 - 8.1-8.9 QD2 LEU 109 - HG3 GLN 27 far 0 82 0 - 9.9-22.3 Violated in 0 structures by 0.00 A. Peak 8167 from cnoeabs.peaks (7.05, 1.98, 31.64 ppm; 4.30 A): 3 out of 14 assignments used, quality = 1.00: QD PHE 10 + HB3 GLN 27 OK 100 100 100 100 3.4-5.4 9015/3.0=71...(24) QD PHE 10 + HB2 GLN 27 OK 100 100 100 100 3.0-4.0 9015/3.0=71...(26) HD21 ASN 68 + HB VAL 69 OK 65 78 85 98 4.2-9.2 8447/2.1=53, 9772/2.1=52...(12) QD PHE 10 - HB VAL 69 poor 16 79 20 - 5.5-6.5 HE22 GLN 72 - HB VAL 69 far 4 74 5 - 3.7-6.2 HE22 GLN 72 - HB3 PRO 100 far 0 57 0 - 6.3-11.2 QE PHE 99 - HB3 PRO 100 far 0 62 0 - 6.9-8.9 QE PHE 40 - HB VAL 69 far 0 69 0 - 7.0-8.9 H LYS 58 - HB2 GLN 27 far 0 65 0 - 9.0-10.0 HD21 ASN 68 - HB3 PRO 100 far 0 60 0 - 9.3-15.7 HD21 ASN 68 - HB2 GLN 27 far 0 99 0 - 9.3-14.2 H LYS 58 - HB3 GLN 27 far 0 65 0 - 9.5-10.9 HD21 ASN 68 - HB3 GLN 27 far 0 99 0 - 9.5-15.6 QE PHE 40 - HB3 GLN 27 far 0 93 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 8170 from cnoeabs.peaks (3.65, 0.68, 12.63 ppm; 3.54 A): 2 out of 7 assignments used, quality = 1.00: HB3 SER 9 + QD1 ILE 28 OK 100 100 100 100 2.5-5.0 3.0/8173=53, 8040=49...(27) HB2 SER 9 + QD1 ILE 28 OK 95 100 95 100 2.2-5.1 3.0/8173=53, 8040=49...(27) HB3 SER 34 - QD1 ILE 28 far 0 99 0 - 5.1-7.6 HB3 PHE 79 - QD1 ILE 90 far 0 52 0 - 5.4-13.7 HA2 GLY 97 - QD1 ILE 90 far 0 53 0 - 6.4-14.6 HA2 GLY 30 - QD1 ILE 28 far 0 73 0 - 7.0-9.0 HD3 PRO 100 - QD1 ILE 90 far 0 55 0 - 7.6-16.3 Violated in 2 structures by 0.00 A. Peak 8171 from cnoeabs.peaks (3.65, 1.62, 37.39 ppm; 3.54 A): 2 out of 3 assignments used, quality = 1.00: HB3 SER 9 + HB ILE 28 OK 100 100 100 100 2.0-3.6 3.0/8704=53, 8036=50...(26) HB2 SER 9 + HB ILE 28 OK 100 100 100 100 1.9-3.5 3.0/8704=53, 8036=50...(26) HB3 SER 34 - HB ILE 28 far 0 100 0 - 6.1-8.0 Violated in 0 structures by 0.00 A. Peak 8172 from cnoeabs.peaks (2.37, 4.25, 61.29 ppm; 5.21 A): 1 out of 3 assignments used, quality = 0.70: HB2 GLU 101 + HA VAL 102 OK 70 71 100 99 5.1-5.5 ~2856=63, ~2842=52...(13) HB2 PRO 100 - HA VAL 102 far 4 81 5 - 6.3-8.3 HG2 GLU 75 - HA VAL 102 far 0 81 0 - 9.2-11.6 Violated in 12 structures by 0.03 A. Peak 8173 from cnoeabs.peaks (4.47, 0.68, 12.63 ppm; 3.58 A): 1 out of 8 assignments used, quality = 0.30: HA SER 9 + QD1 ILE 28 OK 30 100 30 100 4.0-5.8 8704/757=53...(26) HA2 GLY 32 - QD1 ILE 28 poor 19 96 20 - 4.5-6.8 HA GLN 89 - QD1 ILE 90 poor 14 35 40 - 3.5-6.8 HA LYS 88 - QD1 ILE 90 far 4 41 10 - 4.7-8.8 HA GLN 19 - QD1 ILE 90 far 0 44 0 - 7.0-14.4 HA VAL 21 - QD1 ILE 90 far 0 53 0 - 8.2-13.6 HA PRO 100 - QD1 ILE 28 far 0 71 0 - 8.4-11.1 HA PRO 100 - QD1 ILE 90 far 0 39 0 - 8.9-16.8 Violated in 20 structures by 1.59 A. Peak 8174 from cnoeabs.peaks (3.65, 0.78, 17.00 ppm; 3.76 A): 2 out of 9 assignments used, quality = 1.00: HB3 SER 9 + QG2 ILE 28 OK 100 100 100 100 2.6-4.5 8037=50, 1.8/8037=41...(27) HB2 SER 9 + QG2 ILE 28 OK 100 100 100 100 2.1-3.9 8037=50, 1.8/8037=41...(27) HB3 SER 34 - QG2 ILE 28 far 0 100 0 - 5.3-6.6 HA LEU 83 - QG2 ILE 90 far 0 68 0 - 6.2-9.1 HB3 PHE 79 - QG2 ILE 90 far 0 96 0 - 6.8-14.4 HB3 PHE 79 - QG2 ILE 23 far 0 85 0 - 6.9-8.8 HA2 GLY 97 - QG2 ILE 90 far 0 97 0 - 7.4-14.1 HD3 PRO 100 - QG2 ILE 90 far 0 81 0 - 7.7-17.1 HD3 PRO 100 - QG2 ILE 23 far 0 69 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 8179 from cnoeabs.peaks (5.27, 0.78, 17.00 ppm; 3.79 A): 1 out of 3 assignments used, quality = 0.94: HA THR 33 + QG2 ILE 28 OK 94 94 100 100 2.6-3.5 10709/3.2=56...(22) HA PHE 104 - QG2 ILE 90 far 0 91 0 - 6.0-13.7 HA PHE 104 - QG2 ILE 23 far 0 79 0 - 6.6-7.5 Violated in 0 structures by 0.00 A. Peak 8180 from cnoeabs.peaks (5.27, 0.68, 12.63 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.94: HA THR 33 + QD1 ILE 28 OK 94 94 100 100 1.9-4.6 11005=78, 8181/6372=73...(15) HA PHE 104 - QD1 ILE 90 far 0 54 0 - 7.4-12.9 HA PHE 104 - QD1 ILE 28 far 0 92 0 - 9.6-10.7 Violated in 2 structures by 0.02 A. Peak 8182 from cnoeabs.peaks (8.99, 0.68, 12.63 ppm; 3.96 A): 3 out of 3 assignments used, quality = 0.99: H ILE 11 + QD1 ILE 28 OK 93 93 100 100 3.5-4.8 4.0/8762=58...(13) H SER 34 + QD1 ILE 28 OK 79 85 95 98 3.1-5.7 9023/749=49...(10) H ASP 26 + QD1 ILE 28 OK 27 98 30 92 4.7-6.2 8984/8761=44...(12) Violated in 9 structures by 0.09 A. Peak 8183 from cnoeabs.peaks (9.01, 0.72, 20.00 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: H SER 34 + QG2 VAL 29 OK 100 100 100 100 2.9-3.7 8215=69, 6430/8188=65...(18) H ASP 26 - QG2 VAL 29 far 0 98 0 - 8.0-8.4 Violated in 0 structures by 0.00 A. Peak 8184 from cnoeabs.peaks (8.03, 3.61, 46.79 ppm; 5.57 A): 1 out of 1 assignment used, quality = 0.86: H GLY 32 + HA2 GLY 30 OK 86 87 100 99 3.4-5.3 8185/1.8=95, 8209=67...(5) Violated in 0 structures by 0.00 A. Peak 8185 from cnoeabs.peaks (8.03, 3.92, 46.79 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.85: H GLY 32 + HA3 GLY 30 OK 85 87 100 98 3.3-4.5 8209/1.8=73, 8208=59...(6) Violated in 0 structures by 0.00 A. Peak 8186 from cnoeabs.peaks (5.25, 0.72, 20.00 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: HA THR 33 + QG2 VAL 29 OK 100 100 100 100 2.4-3.9 8181/803=65...(14) Violated in 2 structures by 0.02 A. Peak 8187 from cnoeabs.peaks (3.74, 0.72, 20.00 ppm; 3.24 A): 1 out of 3 assignments used, quality = 1.00: HB2 SER 34 + QG2 VAL 29 OK 100 100 100 100 1.9-3.2 8232=79, 1.8/8188=74...(17) HD3 PRO 35 - QG2 VAL 29 far 10 98 10 - 4.6-6.2 HA LEU 55 - QG2 VAL 29 far 0 75 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 8188 from cnoeabs.peaks (3.66, 0.72, 20.00 ppm; 3.08 A): 1 out of 4 assignments used, quality = 0.99: HB3 SER 34 + QG2 VAL 29 OK 99 100 100 100 1.8-2.8 1.8/8187=64, 10350=63...(22) HD2 PRO 35 - QG2 VAL 29 far 0 63 0 - 4.7-5.6 HB2 SER 9 - QG2 VAL 29 far 0 98 0 - 6.0-7.4 HB3 SER 9 - QG2 VAL 29 far 0 99 0 - 6.3-7.5 Violated in 0 structures by 0.00 A. Peak 8189 from cnoeabs.peaks (3.92, 0.75, 20.64 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: HA3 GLY 30 + QG1 VAL 29 OK 100 100 100 100 3.1-4.2 8202=99, 1.8/8199=81...(9) HB THR 33 - QG1 VAL 29 far 0 85 0 - 6.6-7.9 HA ILE 61 - QG1 VAL 29 far 0 87 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 8190 from cnoeabs.peaks (3.75, 0.75, 20.64 ppm; 3.80 A): 1 out of 2 assignments used, quality = 0.95: HB2 SER 34 + QG1 VAL 29 OK 95 100 95 100 3.8-5.5 1.8/8191=80, 8232/2.1=69...(13) HD3 PRO 35 - QG1 VAL 29 far 0 100 0 - 6.5-8.2 Violated in 19 structures by 0.91 A. Peak 8191 from cnoeabs.peaks (3.65, 0.75, 20.64 ppm; 3.56 A): 1 out of 3 assignments used, quality = 0.95: HB3 SER 34 + QG1 VAL 29 OK 95 100 95 100 4.0-5.2 1.8/8190=66...(16) HB2 SER 9 - QG1 VAL 29 far 0 100 0 - 6.8-8.4 HB3 SER 9 - QG1 VAL 29 far 0 100 0 - 7.5-9.0 Violated in 20 structures by 0.75 A. Peak 8192 from cnoeabs.peaks (2.23, 4.24, 60.60 ppm; 4.95 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLN 96 - HA VAL 102 far 0 44 0 - 7.2-14.6 HG3 GLU 94 - HA VAL 102 far 0 60 0 - 7.7-17.1 HG3 GLN 96 - HA VAL 102 far 0 51 0 - 8.7-14.9 Violated in 20 structures by 3.79 A. Peak 8193 from cnoeabs.peaks (1.98, 0.72, 20.00 ppm; 3.30 A): 2 out of 4 assignments used, quality = 0.99: HB3 GLN 27 + QG2 VAL 29 OK 98 99 100 99 4.1-4.7 3.0/8195=52, 3.0/8194=50...(18) HB2 GLN 27 + QG2 VAL 29 OK 68 99 70 99 4.0-4.9 3.0/8195=52, 3.0/8194=50...(18) HB2 LYS 31 - QG2 VAL 29 far 5 100 5 - 4.4-8.8 HB VAL 6 - QG2 VAL 29 far 0 99 0 - 6.5-9.5 Violated in 20 structures by 0.69 A. Peak 8194 from cnoeabs.peaks (2.06, 0.72, 20.00 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.97: HG2 GLN 27 + QG2 VAL 29 OK 97 97 100 100 2.3-3.2 1.8/8195=75...(19) HG2 PRO 35 - QG2 VAL 29 far 0 100 0 - 6.2-7.3 HG3 GLU 110 - QG2 VAL 29 far 0 68 0 - 8.1-27.4 Violated in 0 structures by 0.00 A. Peak 8195 from cnoeabs.peaks (2.19, 0.72, 20.00 ppm; 3.31 A): 1 out of 3 assignments used, quality = 1.00: HG3 GLN 27 + QG2 VAL 29 OK 100 100 100 100 2.2-3.1 1.8/8194=67, 8166=49...(18) HB2 PRO 35 - QG2 VAL 29 far 0 100 0 - 7.3-8.1 HG2 GLU 110 - QG2 VAL 29 far 0 92 0 - 9.4-26.9 Violated in 0 structures by 0.00 A. Peak 8196 from cnoeabs.peaks (1.08, 0.72, 20.00 ppm; 3.26 A): 1 out of 2 assignments used, quality = 0.99: QG2 THR 8 + QG2 VAL 29 OK 99 100 100 99 2.3-3.3 8030=58, 8032/8194=37...(19) HG12 ILE 11 - QG2 VAL 29 far 0 77 0 - 6.3-7.5 Violated in 1 structures by 0.00 A. Peak 8197 from cnoeabs.peaks (1.99, 0.75, 20.64 ppm; 3.86 A): 1 out of 4 assignments used, quality = 0.43: HB2 LYS 31 + QG1 VAL 29 OK 43 98 60 73 3.1-7.9 825/9095=39...(5) HB VAL 6 - QG1 VAL 29 far 15 100 15 - 4.7-9.3 HB2 GLN 27 - QG1 VAL 29 far 0 95 0 - 6.2-7.3 HB3 GLN 27 - QG1 VAL 29 far 0 97 0 - 6.3-7.1 Violated in 15 structures by 1.51 A. Peak 8198 from cnoeabs.peaks (2.19, 0.75, 20.64 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.95: HG3 GLN 27 + QG1 VAL 29 OK 95 100 95 100 4.2-5.7 ~8194=60, 8693/9061=50...(16) HB2 PRO 35 - QG1 VAL 29 far 0 100 0 - 9.4-10.4 Violated in 20 structures by 0.61 A. Peak 8199 from cnoeabs.peaks (0.74, 3.61, 46.79 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.95: QG1 VAL 29 + HA2 GLY 30 OK 95 99 100 96 3.3-4.2 8202/1.8=77, 3.2/8205=48...(7) QG2 VAL 29 - HA2 GLY 30 far 0 95 0 - 5.5-6.0 QD1 ILE 11 - HA2 GLY 30 far 0 87 0 - 9.0-10.9 Violated in 5 structures by 0.03 A. Peak 8202 from cnoeabs.peaks (0.74, 3.92, 46.79 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.98: QG1 VAL 29 + HA3 GLY 30 OK 98 99 100 99 3.1-4.2 8189=79, 8199/1.8=72...(9) QG2 VAL 29 - HA3 GLY 30 far 0 95 0 - 5.4-5.9 QD1 ILE 11 - HA3 GLY 30 far 0 87 0 - 8.8-10.3 Violated in 12 structures by 0.12 A. Peak 8203 from cnoeabs.peaks (4.33, 3.92, 46.79 ppm; 5.42 A): 1 out of 2 assignments used, quality = 0.80: HA LYS 31 + HA3 GLY 30 OK 80 91 100 88 4.3-5.3 3.6/8185=73...(4) HA THR 5 - HA3 GLY 30 far 0 100 0 - 9.8-15.1 Violated in 0 structures by 0.00 A. Peak 8204 from cnoeabs.peaks (4.25, 3.92, 46.79 ppm; 4.92 A): 1 out of 2 assignments used, quality = 0.98: HA VAL 29 + HA3 GLY 30 OK 98 99 100 100 4.3-4.6 8205/1.8=86, 810/8202=83...(7) HA ILE 28 - HA3 GLY 30 far 0 100 0 - 7.2-8.1 Violated in 0 structures by 0.00 A. Peak 8205 from cnoeabs.peaks (4.26, 3.61, 46.79 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.89: HA VAL 29 + HA2 GLY 30 OK 89 90 100 99 4.3-4.6 3.2/8199=69, 8204/1.8=65...(7) HA ILE 28 - HA2 GLY 30 far 0 100 0 - 7.3-8.2 Violated in 12 structures by 0.05 A. Peak 8211 from cnoeabs.peaks (1.01, 3.83, 44.47 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.99: QG2 THR 33 + HA3 GLY 32 OK 99 99 100 99 3.7-4.9 6421/6418=84...(6) HG12 ILE 11 - HA3 GLY 32 far 0 59 0 - 8.5-10.3 Violated in 5 structures by 0.04 A. Peak 8213 from cnoeabs.peaks (0.76, 3.95, 71.45 ppm; 3.92 A): 3 out of 6 assignments used, quality = 1.00: QD1 ILE 11 + HB THR 33 OK 99 100 100 99 2.1-4.0 8214/2.1=46, ~9106=46...(17) QG2 ILE 28 + HB THR 33 OK 94 94 100 100 4.3-5.2 8179/3.0=57, 3.2/9111=56...(19) QG2 VAL 29 + HB THR 33 OK 53 59 95 93 4.2-5.5 8186/936=38, 8183/939=36...(11) QD2 LEU 109 - HB THR 33 far 0 99 0 - 6.4-20.1 QG1 VAL 29 - HB THR 33 far 0 98 0 - 6.6-7.9 QD2 LEU 36 - HB THR 33 far 0 84 0 - 7.1-8.3 Violated in 0 structures by 0.00 A. Peak 8214 from cnoeabs.peaks (0.77, 1.02, 21.57 ppm; 2.66 A): 2 out of 6 assignments used, quality = 0.99: QG2 ILE 28 + QG2 THR 33 OK 94 98 100 97 2.1-3.4 3.2/8221=34, 763/9105=34...(24) QD1 ILE 11 + QG2 THR 33 OK 91 100 100 91 1.7-2.4 2.1/9106=35, 189=30...(17) QD2 LEU 109 - QG2 THR 33 far 0 96 0 - 4.8-17.7 QG1 VAL 29 - QG2 THR 33 far 0 95 0 - 5.7-6.9 QD2 LEU 36 - QG2 THR 33 far 0 91 0 - 6.5-7.3 QG2 VAL 69 - QG2 THR 33 far 0 99 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 8217 from cnoeabs.peaks (2.33, 3.95, 71.45 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.91: HB3 ASP 26 + HB THR 33 OK 91 100 100 91 3.0-4.3 8218/2.1=37, 8216/939=27...(11) HB2 ASP 26 - HB THR 33 far 15 99 15 - 4.5-5.2 Violated in 18 structures by 0.24 A. Peak 8218 from cnoeabs.peaks (2.32, 1.02, 21.57 ppm; 3.18 A): 2 out of 5 assignments used, quality = 0.97: HB3 ASP 26 + QG2 THR 33 OK 94 99 100 94 3.4-4.3 8217/2.1=62, 8225/941=28...(14) HB2 ASP 26 + QG2 THR 33 OK 59 100 65 91 4.2-5.0 ~8217=37, 4.4/8227=24...(15) HB2 GLU 101 - QG2 THR 33 far 0 63 0 - 7.6-11.1 HG2 GLU 101 - QG2 THR 33 far 0 65 0 - 9.7-12.4 HG3 GLU 101 - QG2 THR 33 far 0 68 0 - 9.7-13.0 Violated in 20 structures by 0.37 A. Peak 8221 from cnoeabs.peaks (4.25, 1.02, 21.57 ppm; 2.95 A): 1 out of 5 assignments used, quality = 0.99: HA ILE 28 + QG2 THR 33 OK 99 100 100 99 1.9-3.4 9056=52, 10709/941=44...(19) HA VAL 29 - QG2 THR 33 far 0 93 0 - 5.3-6.7 HA LEU 109 - QG2 THR 33 far 0 100 0 - 6.5-20.3 HA VAL 102 - QG2 THR 33 far 0 98 0 - 8.2-9.5 HA3 GLY 106 - QG2 THR 33 far 0 92 0 - 8.8-13.0 Violated in 4 structures by 0.04 A. Peak 8222 from cnoeabs.peaks (4.47, 1.02, 21.57 ppm; 3.99 A): 1 out of 3 assignments used, quality = 0.92: HA2 GLY 32 + QG2 THR 33 OK 92 93 100 99 3.5-4.1 9097=82, 6417/6421=72...(6) HA SER 9 - QG2 THR 33 far 0 100 0 - 6.7-7.8 HA PRO 100 - QG2 THR 33 far 0 77 0 - 8.9-12.2 Violated in 7 structures by 0.02 A. Peak 8223 from cnoeabs.peaks (4.25, 5.25, 59.81 ppm; 3.27 A): 2 out of 2 assignments used, quality = 1.00: HA ILE 28 + HA THR 33 OK 100 100 100 100 1.8-2.1 10709=97, 8221/941=60...(17) HA VAL 29 + HA THR 33 OK 49 93 55 96 4.5-5.7 3.0/8181=55, 3.2/8186=42...(14) Violated in 0 structures by 0.00 A. Peak 8224 from cnoeabs.peaks (0.73, 5.25, 59.81 ppm; 3.55 A): 3 out of 4 assignments used, quality = 1.00: QG2 VAL 29 + HA THR 33 OK 100 100 100 100 2.4-3.9 8186=89, 803/8181=61...(14) QD1 ILE 11 + HA THR 33 OK 53 65 95 86 3.1-5.3 ~9106=26, 11213=24...(13) QG1 VAL 29 + HA THR 33 OK 53 90 60 98 4.7-6.1 2.1/8186=64, 809/8181=50...(11) QD2 LEU 109 - HA THR 33 far 0 87 0 - 7.1-22.1 Violated in 0 structures by 0.00 A. Peak 8225 from cnoeabs.peaks (2.32, 5.25, 59.81 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.99: HB3 ASP 26 + HA THR 33 OK 99 99 100 100 4.6-5.6 8217/936=89, 8218/941=57...(9) HB2 ASP 26 - HA THR 33 far 10 100 10 - 5.9-7.3 Violated in 19 structures by 0.51 A. Peak 8226 from cnoeabs.peaks (8.18, 5.25, 59.81 ppm; 3.29 A): 1 out of 2 assignments used, quality = 0.93: H VAL 29 + HA THR 33 OK 93 93 100 100 1.9-2.9 8181=93, 11214/941=50...(16) H PHE 10 - HA THR 33 far 0 100 0 - 7.4-8.2 Violated in 0 structures by 0.00 A. Peak 8227 from cnoeabs.peaks (9.18, 1.02, 21.57 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.84: H GLN 27 + QG2 THR 33 OK 84 100 85 99 4.9-5.8 9113/2.1=72, 8228/944=66...(13) H LEU 12 - QG2 THR 33 far 0 88 0 - 6.4-7.6 Violated in 20 structures by 1.16 A. Peak 8229 from cnoeabs.peaks (9.18, 3.74, 64.80 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.99: H GLN 27 + HB2 SER 34 OK 99 100 100 100 3.3-5.6 9115/1.8=78, 8228/949=73...(10) Violated in 6 structures by 0.26 A. Peak 8230 from cnoeabs.peaks (1.97, 3.74, 64.80 ppm; 3.82 A): 2 out of 3 assignments used, quality = 0.96: HB3 GLN 27 + HB2 SER 34 OK 87 99 90 98 2.4-6.0 3.0/9123=44, 8235/1.8=40...(12) HB2 GLN 27 + HB2 SER 34 OK 68 99 70 98 3.8-6.5 3.0/9123=44, 4.0/8229=37...(13) HB2 LYS 31 - HB2 SER 34 far 0 98 0 - 6.5-12.2 Violated in 8 structures by 0.30 A. Peak 8231 from cnoeabs.peaks (1.82, 3.74, 64.80 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: HB VAL 29 + HB2 SER 34 OK 100 100 100 100 2.9-5.7 2.1/8187=98, 9063=96...(11) HB3 GLU 110 - HB2 SER 34 far 0 99 0 - 7.1-29.1 Violated in 12 structures by 0.29 A. Peak 8232 from cnoeabs.peaks (0.73, 3.74, 64.80 ppm; 2.98 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 29 + HB2 SER 34 OK 99 100 100 100 1.9-3.2 8187=77, 8188/1.8=64...(17) QG1 VAL 29 + HB2 SER 34 OK 27 91 30 98 3.8-5.5 2.1/8187=55, 8191/1.8=46...(13) QD1 ILE 11 - HB2 SER 34 far 0 68 0 - 5.3-7.5 QD2 LEU 109 - HB2 SER 34 far 0 88 0 - 8.5-21.9 Violated in 1 structures by 0.01 A. Peak 8235 from cnoeabs.peaks (1.95, 3.65, 64.80 ppm; 4.16 A): 2 out of 3 assignments used, quality = 0.89: HB3 GLN 27 + HB3 SER 34 OK 80 90 90 100 2.5-6.1 3.0/8557=64, 3.0/9125=54...(15) HB2 GLN 27 + HB3 SER 34 OK 46 93 50 100 3.9-6.3 3.0/8557=64, 3.0/9125=54...(15) HB2 LYS 31 - HB3 SER 34 far 4 88 5 - 5.6-11.4 Violated in 13 structures by 0.31 A. Peak 8237 from cnoeabs.peaks (7.26, 0.79, 25.52 ppm; 3.20 A): 3 out of 3 assignments used, quality = 1.00: HH2 TRP 60 + QD2 LEU 36 OK 98 100 100 98 2.5-4.1 9587/2.1=37, ~8239=30...(27) QE PHE 10 + QD2 LEU 36 OK 97 100 100 97 2.0-2.5 2.2/8238=58, ~8241=31...(22) HZ3 TRP 60 + QD2 LEU 36 OK 35 65 60 89 3.9-5.7 2.4/9609=28, ~9587=23...(18) Violated in 0 structures by 0.00 A. Peak 8238 from cnoeabs.peaks (7.04, 0.79, 25.52 ppm; 3.41 A): 1 out of 5 assignments used, quality = 0.98: QD PHE 10 + QD2 LEU 36 OK 98 100 100 98 1.8-2.1 8241/2.1=60, 2.2/8237=29...(27) H LYS 58 - QD2 LEU 36 far 0 81 0 - 5.6-6.5 QE PHE 40 - QD2 LEU 36 far 0 82 0 - 5.9-7.1 HD21 ASN 68 - QD2 LEU 36 far 0 96 0 - 6.8-10.8 HE22 GLN 72 - QD2 LEU 36 far 0 90 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 8239 from cnoeabs.peaks (7.45, 1.15, 24.55 ppm; 3.03 A): 1 out of 2 assignments used, quality = 0.98: HZ2 TRP 60 + QD1 LEU 36 OK 98 99 100 98 1.8-3.0 9606=56, 2.8/9598=37...(18) H VAL 25 - QD1 LEU 36 far 0 100 0 - 6.5-7.1 Violated in 0 structures by 0.00 A. Peak 8240 from cnoeabs.peaks (7.25, 1.15, 24.55 ppm; 2.85 A): 3 out of 3 assignments used, quality = 1.00: HH2 TRP 60 + QD1 LEU 36 OK 96 100 100 96 1.9-2.8 2.5/8239=50, 9587=27...(26) QE PHE 10 + QD1 LEU 36 OK 90 100 100 90 2.6-3.6 2.2/8241=44, ~8238=23...(20) HZ3 TRP 60 + QD1 LEU 36 OK 34 70 60 83 3.6-4.9 2.4/9587=26, 4.3/8239=25...(18) Violated in 0 structures by 0.00 A. Peak 8241 from cnoeabs.peaks (7.02, 1.15, 24.55 ppm; 3.46 A): 1 out of 3 assignments used, quality = 0.91: QD PHE 10 + QD1 LEU 36 OK 91 93 100 98 3.4-4.3 8238/2.1=63, 2.2/8240=32...(26) H LYS 58 - QD1 LEU 36 far 0 98 0 - 5.5-6.3 HD21 ASN 68 - QD1 LEU 36 far 0 75 0 - 9.0-13.1 Violated in 19 structures by 0.31 A. Peak 8242 from cnoeabs.peaks (3.01, 1.15, 24.55 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: HE3 LYS 58 + QD1 LEU 36 OK 100 100 100 100 1.9-3.3 9556=91, 1.8/8243=63...(25) HB3 ASN 68 - QD1 LEU 36 far 0 100 0 - 9.5-11.8 HB2 ASN 68 - QD1 LEU 36 far 0 100 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 8243 from cnoeabs.peaks (2.88, 1.15, 24.55 ppm; 3.69 A): 1 out of 2 assignments used, quality = 0.98: HE2 LYS 58 + QD1 LEU 36 OK 98 98 100 100 1.8-4.0 1.8/8242=81...(23) HD3 ARG 66 - QD1 LEU 36 far 0 79 0 - 6.4-8.8 Violated in 3 structures by 0.04 A. Peak 8244 from cnoeabs.peaks (0.98, 1.46, 44.48 ppm; 3.70 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 25 + HB2 LEU 36 OK 98 99 100 99 1.9-4.2 8944/3.0=57, 8245/1.8=40...(24) QG2 THR 37 + HB2 LEU 36 OK 97 98 100 100 2.3-4.2 8261=81, 8262/3.0=61...(15) HG13 ILE 28 - HB2 LEU 36 far 0 77 0 - 6.6-10.5 QG2 THR 33 - HB2 LEU 36 far 0 71 0 - 6.6-8.3 Violated in 0 structures by 0.00 A. Peak 8245 from cnoeabs.peaks (0.97, 1.75, 44.48 ppm; 3.53 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 25 + HB3 LEU 36 OK 97 100 100 97 2.0-3.6 8944/3.0=52, 8945/1.8=38...(25) QG2 THR 37 + HB3 LEU 36 OK 85 87 100 98 2.4-4.1 8261/1.8=51, 8262/3.0=50...(16) HG13 ILE 28 - HB3 LEU 36 far 0 93 0 - 6.7-9.7 Violated in 0 structures by 0.00 A. Peak 8246 from cnoeabs.peaks (0.99, 1.57, 27.00 ppm; 3.68 A): 2 out of 15 assignments used, quality = 1.00: QG2 THR 37 + HG LEU 36 OK 100 100 100 100 1.9-2.8 8262=100, 8260/2.1=61...(22) QG1 VAL 25 + HG LEU 36 OK 93 94 100 99 2.7-4.1 8944=58, 8247/2.1=42...(25) QG2 THR 33 - HG LEU 109 far 2 45 5 - 4.0-20.2 QG1 VAL 25 - HG LEU 12 far 2 41 5 - 5.1-7.3 HB2 LEU 15 - HG LEU 109 far 0 32 0 - 7.4-21.8 QG2 THR 37 - HG LEU 12 far 0 48 0 - 7.7-8.7 HB2 LEU 15 - HG LEU 12 far 0 25 0 - 8.2-8.9 QG2 THR 33 - HG LEU 36 far 0 87 0 - 9.1-9.8 HG13 ILE 28 - HG LEU 36 far 0 59 0 - 9.3-11.9 QG2 THR 74 - HG LEU 12 far 0 30 0 - 9.5-9.8 HB3 GLN 50 - HG LEU 12 far 0 24 0 - 9.6-11.5 QG2 THR 33 - HG LEU 12 far 0 36 0 - 9.6-10.7 QG2 THR 37 - HG LEU 109 far 0 58 0 - 9.7-23.6 HB3 GLN 50 - HG LEU 36 far 0 63 0 - 9.8-11.6 HG13 ILE 28 - HG LEU 109 far 0 28 0 - 9.8-27.7 Violated in 0 structures by 0.00 A. Peak 8247 from cnoeabs.peaks (0.98, 0.79, 25.52 ppm; 2.70 A): 2 out of 5 assignments used, quality = 0.99: QG1 VAL 25 + QD2 LEU 36 OK 95 100 100 95 1.7-2.4 8944/2.1=36, 9170/2.1=26...(33) QG2 THR 37 + QD2 LEU 36 OK 89 93 100 96 2.3-3.4 8262/2.1=39, 8260/2.1=33...(23) HG13 ILE 28 - QD2 LEU 36 far 0 87 0 - 6.0-8.4 QG2 THR 33 - QD2 LEU 36 far 0 59 0 - 6.5-7.3 HG3 LYS 52 - QD2 LEU 36 far 0 61 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 8248 from cnoeabs.peaks (0.32, 0.79, 25.52 ppm; 2.88 A): 2 out of 3 assignments used, quality = 0.99: QD2 LEU 55 + QD2 LEU 36 OK 96 99 100 97 1.7-2.4 8351/8249=39...(24) QG2 ILE 61 + QD2 LEU 36 OK 63 96 75 87 3.4-4.6 1921/8249=44...(25) HB2 LYS 58 - QD2 LEU 36 far 0 81 0 - 5.0-6.4 Violated in 0 structures by 0.00 A. Peak 8249 from cnoeabs.peaks (0.09, 0.79, 25.52 ppm; 2.96 A): 1 out of 2 assignments used, quality = 0.97: QD1 ILE 61 + QD2 LEU 36 OK 97 98 100 99 1.9-3.0 8251/2.1=60, 8374=51...(27) QD1 LEU 15 - QD2 LEU 36 far 0 79 0 - 9.7-13.2 Violated in 3 structures by 0.01 A. Peak 8250 from cnoeabs.peaks (0.33, 1.15, 24.55 ppm; 3.29 A): 2 out of 3 assignments used, quality = 0.99: QD2 LEU 55 + QD1 LEU 36 OK 99 100 100 99 3.0-4.0 8351/8251=50...(25) QG2 ILE 61 + QD1 LEU 36 OK 47 100 50 94 4.3-5.7 1921/8251=59...(19) HB2 LYS 58 - QD1 LEU 36 far 9 92 10 - 4.7-5.4 Violated in 17 structures by 0.18 A. Peak 8251 from cnoeabs.peaks (0.09, 1.15, 24.55 ppm; 3.01 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 61 + QD1 LEU 36 OK 99 99 100 100 2.2-3.2 8376=68, 8249/2.1=63...(24) Violated in 4 structures by 0.01 A. Peak 8253 from cnoeabs.peaks (1.97, 1.15, 24.55 ppm; 3.18 A): 2 out of 5 assignments used, quality = 1.00: HB2 GLN 27 + QD1 LEU 36 OK 99 100 100 99 1.9-3.6 3.0/8254=42, 3.0/9164=35...(30) HB3 GLN 27 + QD1 LEU 36 OK 98 99 100 99 2.1-3.5 3.0/8254=42, 3.0/9164=35...(32) HB2 GLU 54 - QD1 LEU 36 far 10 99 10 - 4.6-6.7 HB VAL 69 - QD1 LEU 36 far 0 100 0 - 7.9-9.0 HB VAL 6 - QD1 LEU 36 far 0 84 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 8254 from cnoeabs.peaks (2.04, 1.15, 24.55 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.73: HG2 GLN 27 + QD1 LEU 36 OK 73 73 100 100 3.7-4.1 1.8/9164=60...(24) HG2 PRO 35 - QD1 LEU 36 far 0 88 0 - 5.7-6.3 Violated in 20 structures by 0.23 A. Peak 8255 from cnoeabs.peaks (1.97, 1.46, 44.48 ppm; 4.37 A): 3 out of 4 assignments used, quality = 1.00: HB2 GLN 27 + HB2 LEU 36 OK 100 100 100 100 2.1-5.5 4.0/8997=49, 8253/3.1=40...(27) HB3 GLN 27 + HB2 LEU 36 OK 100 100 100 100 1.8-5.5 4.0/8997=49, 8253/3.1=40...(26) HB2 GLU 54 + HB2 LEU 36 OK 30 96 40 79 4.8-8.7 9192/8261=50...(8) HB VAL 69 - HB2 LEU 36 far 0 100 0 - 7.4-8.9 Violated in 0 structures by 0.00 A. Peak 8257 from cnoeabs.peaks (0.82, 1.00, 19.20 ppm; 2.79 A): 3 out of 13 assignments used, quality = 0.95: QG2 VAL 25 + QG2 THR 37 OK 73 85 100 85 1.7-4.1 8071/8258=25...(24) QD2 LEU 36 + QG2 THR 37 OK 70 73 100 95 2.3-3.4 2.1/8262=46, 2.1/8260=38...(18) QD1 LEU 51 + QG2 THR 37 OK 39 68 70 83 2.5-5.6 8344/8343=21...(22) QD1 LEU 12 - QG2 THR 37 far 0 87 0 - 5.5-6.3 HG2 LYS 52 - QG2 THR 37 far 0 79 0 - 6.8-7.9 QG2 ILE 23 - QG2 THR 37 far 0 93 0 - 7.4-8.7 QD1 LEU 109 - QG2 THR 37 far 0 93 0 - 7.8-18.7 QG2 ILE 11 - QG2 THR 37 far 0 79 0 - 7.8-8.5 QD1 ILE 67 - QG2 THR 37 far 0 91 0 - 8.4-10.5 QG2 ILE 28 - QG2 THR 37 far 0 57 0 - 9.4-10.4 QG2 VAL 102 - QG2 THR 37 far 0 95 0 - 9.5-10.6 QG2 VAL 6 - QG2 THR 37 far 0 96 0 - 9.6-12.9 QG1 VAL 6 - QG2 THR 37 far 0 91 0 - 9.8-13.0 Violated in 2 structures by 0.00 A. Peak 8258 from cnoeabs.peaks (0.33, 1.00, 19.20 ppm; 3.08 A): 1 out of 3 assignments used, quality = 0.93: QD2 LEU 55 + QG2 THR 37 OK 93 100 100 93 1.8-3.3 2.1/8259=25...(22) QG2 ILE 61 - QG2 THR 37 far 0 100 0 - 5.7-6.8 HB2 LYS 58 - QG2 THR 37 far 0 93 0 - 6.5-8.2 Violated in 2 structures by 0.01 A. Peak 8259 from cnoeabs.peaks (0.45, 1.00, 19.20 ppm; 3.86 A): 2 out of 5 assignments used, quality = 0.97: QD1 LEU 55 + QG2 THR 37 OK 90 93 100 97 3.6-4.6 2.1/8258=87...(13) QD2 LEU 51 + QG2 THR 37 OK 67 82 95 85 4.1-5.6 10911=23, 3.9/10427=21...(14) QD1 LEU 70 - QG2 THR 37 far 0 81 0 - 6.4-7.6 HB2 LYS 52 - QG2 THR 37 far 0 88 0 - 7.3-8.4 QD2 LEU 15 - QG2 THR 37 far 0 99 0 - 9.4-12.1 Violated in 15 structures by 0.12 A. Peak 8260 from cnoeabs.peaks (1.14, 1.00, 19.20 ppm; 3.19 A): 2 out of 7 assignments used, quality = 0.99: QD1 LEU 36 + QG2 THR 37 OK 98 99 100 99 3.3-4.0 2.1/8262=60, 9170=49...(20) HG LEU 51 + QG2 THR 37 OK 29 79 50 72 3.1-5.8 2.1/8259=20, 2.1/8257=16...(17) HB2 LEU 51 - QG2 THR 37 poor 16 65 25 - 4.3-6.2 HG3 LYS 13 - QG2 THR 37 far 0 99 0 - 6.2-9.6 HG2 LYS 13 - QG2 THR 37 far 0 99 0 - 7.1-9.0 HG3 ARG 66 - QG2 THR 37 far 0 99 0 - 7.4-9.1 HD3 LYS 52 - QG2 THR 37 far 0 94 0 - 8.6-9.7 Violated in 17 structures by 0.12 A. Peak 8261 from cnoeabs.peaks (1.46, 1.00, 19.20 ppm; 3.61 A): 2 out of 10 assignments used, quality = 0.99: HB2 LEU 36 + QG2 THR 37 OK 98 100 100 98 2.3-4.2 3.0/8262=60, 3.1/8260=47...(15) HB3 LEU 51 + QG2 THR 37 OK 20 88 30 76 4.6-6.2 3.0/10427=22...(14) HG3 LYS 58 - QG2 THR 37 far 10 100 10 - 4.7-7.3 QB ALA 57 - QG2 THR 37 far 0 92 0 - 5.1-5.7 HG LEU 70 - QG2 THR 37 far 0 70 0 - 6.7-8.6 HG13 ILE 11 - QG2 THR 37 far 0 59 0 - 6.8-7.9 QB ALA 47 - QG2 THR 37 far 0 70 0 - 6.9-7.7 HD3 LYS 13 - QG2 THR 37 far 0 95 0 - 7.0-9.3 HD2 LYS 13 - QG2 THR 37 far 0 95 0 - 7.4-9.7 QB ALA 45 - QG2 THR 37 far 0 100 0 - 8.7-9.5 Violated in 11 structures by 0.17 A. Peak 8262 from cnoeabs.peaks (1.57, 1.00, 19.20 ppm; 3.34 A): 1 out of 8 assignments used, quality = 0.98: HG LEU 36 + QG2 THR 37 OK 98 100 100 98 1.9-2.8 2.1/8260=53, 3.0/8261=39...(19) HB2 LEU 55 - QG2 THR 37 far 4 73 5 - 4.5-6.0 HB2 ARG 66 - QG2 THR 37 far 0 95 0 - 6.2-7.1 HB3 LYS 58 - QG2 THR 37 far 0 93 0 - 6.3-7.6 HB3 LYS 13 - QG2 THR 37 far 0 81 0 - 7.3-9.1 HB2 LEU 70 - QG2 THR 37 far 0 70 0 - 8.7-9.9 QB ALA 62 - QG2 THR 37 far 0 100 0 - 9.4-10.4 HG LEU 109 - QG2 THR 37 far 0 63 0 - 9.7-23.6 Violated in 0 structures by 0.00 A. Peak 8263 from cnoeabs.peaks (1.72, 1.00, 19.20 ppm; 2.96 A): 3 out of 6 assignments used, quality = 0.99: HB VAL 25 + QG2 THR 37 OK 92 99 100 93 1.9-3.5 669=40, 3.8/8266=28...(22) HB3 LEU 36 + QG2 THR 37 OK 73 79 100 93 2.4-4.1 1.8/8261=41, 3.0/8262=41...(14) HG LEU 55 + QG2 THR 37 OK 62 84 90 83 3.5-4.6 2.1/8258=58, 2.1/8259=23...(11) HG12 ILE 23 - QG2 THR 37 far 0 100 0 - 6.2-7.8 HB3 PRO 35 - QG2 THR 37 far 0 59 0 - 6.4-7.6 HB3 ARG 66 - QG2 THR 37 far 0 100 0 - 6.8-8.5 Violated in 2 structures by 0.01 A. Peak 8264 from cnoeabs.peaks (2.34, 1.00, 19.20 ppm; 3.47 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLU 54 + QG2 THR 37 OK 99 100 100 100 2.3-3.4 1.8/8343=72, 8345=70...(13) HB2 ASP 26 - QG2 THR 37 far 0 91 0 - 6.4-7.2 HB3 ASP 26 - QG2 THR 37 far 0 96 0 - 6.5-7.5 Violated in 0 structures by 0.00 A. Peak 8265 from cnoeabs.peaks (7.07, 1.00, 19.20 ppm; 3.26 A): 2 out of 5 assignments used, quality = 1.00: QE PHE 40 + QG2 THR 37 OK 96 100 100 96 3.0-4.0 10395/2.1=40, 10400=32...(28) HZ PHE 40 + QG2 THR 37 OK 90 95 100 95 2.3-4.4 9173/2.1=28...(19) QD PHE 10 - QG2 THR 37 far 0 77 0 - 4.8-5.7 HD21 ASN 68 - QG2 THR 37 far 0 94 0 - 8.8-13.1 HE22 GLN 72 - QG2 THR 37 far 0 98 0 - 9.2-12.1 Violated in 8 structures by 0.04 A. Peak 8266 from cnoeabs.peaks (7.45, 1.00, 19.20 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.97: H VAL 25 + QG2 THR 37 OK 97 100 100 97 3.2-4.1 8959/3.0=46...(13) HZ2 TRP 60 - QG2 THR 37 far 0 96 0 - 5.6-6.7 Violated in 12 structures by 0.11 A. Peak 8271 from cnoeabs.peaks (7.07, 3.49, 63.43 ppm; 3.98 A): 2 out of 2 assignments used, quality = 0.99: QE PHE 40 + HB2 SER 38 OK 96 99 100 97 3.2-4.5 8272/1.8=68...(13) HZ PHE 40 + HB2 SER 38 OK 77 96 90 90 4.1-5.8 ~8272=44, 10760/9181=25...(12) Violated in 7 structures by 0.06 A. Peak 8272 from cnoeabs.peaks (7.07, 3.70, 63.43 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.46: QE PHE 40 + HB3 SER 38 OK 46 100 50 92 4.9-6.1 8271/1.8=45...(11) HZ PHE 40 - HB3 SER 38 far 13 88 15 - 5.5-7.2 Violated in 20 structures by 1.37 A. Peak 8273 from cnoeabs.peaks (4.86, 3.49, 63.43 ppm; 3.92 A): 1 out of 1 assignment used, quality = 0.88: HA THR 37 + HB2 SER 38 OK 88 92 100 96 4.5-4.7 8274/1.8=71, 3.6/1085=59...(7) Violated in 20 structures by 0.63 A. Peak 8274 from cnoeabs.peaks (4.87, 3.70, 63.43 ppm; 4.07 A): 1 out of 1 assignment used, quality = 0.94: HA THR 37 + HB3 SER 38 OK 94 96 100 98 4.6-4.7 8273/1.8=79...(8) Violated in 20 structures by 0.56 A. Peak 8284 from cnoeabs.peaks (0.33, 2.66, 41.01 ppm; 4.42 A): 1 out of 8 assignments used, quality = 0.88: QG2 ILE 61 + HB3 ASP 65 OK 88 88 100 100 2.8-3.8 8372/1.8=94, 8373=83...(13) QD2 LEU 55 - HB3 ASP 65 far 4 89 5 - 5.8-7.8 QG1 VAL 21 - HB2 PHE 40 far 4 88 5 - 5.9-7.5 HB2 LYS 58 - HB3 ASP 65 far 0 78 0 - 7.9-10.7 QD2 LEU 55 - HB2 PHE 40 far 0 100 0 - 8.0-10.4 QG1 VAL 21 - HB2 ASP 82 far 0 72 0 - 8.3-9.7 QG2 VAL 76 - HB2 ASP 82 far 0 48 0 - 8.7-10.2 QG2 VAL 76 - HB2 PHE 40 far 0 61 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 8290 from cnoeabs.peaks (6.90, 1.57, 26.05 ppm; 5.39 A): 2 out of 8 assignments used, quality = 1.00: QD PHE 41 + HG2 ARG 44 OK 99 100 100 99 2.9-5.2 ~10902=55, ~10899=53...(11) QD PHE 41 + HG3 ARG 44 OK 99 100 100 99 2.2-5.4 ~10902=55, ~10899=53...(11) HH2 TRP 80 - HG3 ARG 44 far 0 89 0 - 7.2-13.4 HH2 TRP 80 - HG2 ARG 44 far 0 90 0 - 7.3-13.1 H LEU 17 - HG3 ARG 44 far 0 87 0 - 8.7-14.6 HE22 GLN 19 - HG2 ARG 44 far 0 61 0 - 9.1-17.8 HE22 GLN 19 - HG3 ARG 44 far 0 61 0 - 9.3-18.4 H LEU 17 - HG2 ARG 44 far 0 87 0 - 9.5-13.5 Violated in 0 structures by 0.00 A. Peak 8293 from cnoeabs.peaks (1.63, 1.47, 21.93 ppm; 3.51 A): 2 out of 3 assignments used, quality = 0.93: HB2 ARG 44 + QB ALA 45 OK 89 99 100 90 3.1-3.8 6542/2.9=51, 3.0/9251=21...(16) HB2 GLN 50 + QB ALA 45 OK 30 100 35 85 4.4-6.3 4.5/9393=35, 4.5/9394=34...(8) HB3 PRO 43 - QB ALA 45 far 0 98 0 - 6.5-7.3 Violated in 9 structures by 0.04 A. Peak 8295 from cnoeabs.peaks (4.23, 1.47, 21.93 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.92: HA ALA 47 + QB ALA 45 OK 92 100 100 92 4.1-4.6 2.9/8301=63...(9) HA ALA 24 - QB ALA 45 far 0 92 0 - 8.3-9.4 HA SER 38 - QB ALA 45 far 0 100 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 8296 from cnoeabs.peaks (6.37, 1.47, 21.93 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 50 + QB ALA 45 OK 100 100 100 100 2.3-4.0 9393=99, 1.7/9394=71...(7) QE TYR 39 - QB ALA 45 far 0 93 0 - 6.2-11.1 Violated in 13 structures by 0.18 A. Peak 8297 from cnoeabs.peaks (7.35, 1.47, 21.93 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: HE22 GLN 50 + QB ALA 45 OK 100 100 100 100 2.2-3.5 9394=99, 1.7/9393=82...(8) HZ3 TRP 42 - QB ALA 45 far 0 98 0 - 7.1-8.5 H ASN 20 - QB ALA 45 far 0 63 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 8298 from cnoeabs.peaks (5.13, 1.47, 21.93 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 46 + QB ALA 45 OK 100 100 100 100 4.3-4.8 3.0/6554=91, 5.0=80...(10) HA ASN 20 - QB ALA 45 far 0 87 0 - 9.3-10.4 Violated in 6 structures by 0.02 A. Peak 8299 from cnoeabs.peaks (2.40, 1.47, 21.93 ppm; 4.68 A): 2 out of 2 assignments used, quality = 0.99: HG2 GLN 50 + QB ALA 45 OK 97 97 100 100 2.5-4.9 3.5/9393=77, 3.5/9394=76...(9) HB2 PHE 41 + QB ALA 45 OK 64 91 100 71 3.1-5.8 10896/8293=33...(4) Violated in 0 structures by 0.00 A. Peak 8300 from cnoeabs.peaks (3.16, 1.47, 21.93 ppm; 4.32 A): 3 out of 3 assignments used, quality = 1.00: HB3 ASP 46 + QB ALA 45 OK 98 99 100 99 4.6-5.6 1.8/9270=73, 3.9/6554=69...(8) HB2 TRP 42 + QB ALA 45 OK 90 99 100 91 4.6-5.3 ~8294=32, ~9240=26...(13) HB3 TRP 42 + QB ALA 45 OK 70 99 80 89 5.1-6.0 ~8294=32, ~9240=26...(12) Violated in 8 structures by 0.03 A. Peak 8301 from cnoeabs.peaks (7.85, 1.47, 21.93 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.99: H ALA 47 + QB ALA 45 OK 99 100 100 100 3.9-4.8 4.6/6554=70, 2.9/8295=69...(12) HE22 GLN 49 - QB ALA 45 far 0 91 0 - 7.7-9.1 Violated in 0 structures by 0.00 A. Peak 8303 from cnoeabs.peaks (0.75, 1.43, 20.20 ppm; 3.26 A): 1 out of 3 assignments used, quality = 0.99: QD1 ILE 23 + QB ALA 47 OK 99 100 100 99 1.9-2.7 2.1/8305=60, 190=45...(20) QG2 VAL 69 - QB ALA 47 far 0 84 0 - 6.8-7.6 QD2 LEU 36 - QB ALA 47 far 0 63 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 8304 from cnoeabs.peaks (0.58, 1.43, 20.20 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: QD1 ILE 77 + QB ALA 47 OK 100 100 100 100 2.1-3.3 10789=95, 9976/9293=35...(17) HB2 PRO 43 - QB ALA 47 far 0 100 0 - 6.4-7.3 QD1 LEU 83 - QB ALA 47 far 0 92 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 8305 from cnoeabs.peaks (1.24, 1.43, 20.20 ppm; 3.46 A): 1 out of 3 assignments used, quality = 0.96: HG13 ILE 23 + QB ALA 47 OK 96 99 100 97 1.9-2.2 2.1/8303=71, 1.8/8143=44...(16) HB3 LEU 15 - QB ALA 47 far 0 98 0 - 6.9-8.4 HD2 LYS 52 - QB ALA 47 far 0 100 0 - 7.3-8.3 Violated in 0 structures by 0.00 A. Peak 8306 from cnoeabs.peaks (1.05, 1.43, 20.20 ppm; 4.04 A): 1 out of 1 assignment used, quality = 0.89: HB3 GLN 50 + QB ALA 47 OK 89 94 100 95 3.9-4.4 ~1401=42, ~1341=42...(10) Violated in 18 structures by 0.19 A. Peak 8307 from cnoeabs.peaks (2.67, 1.43, 20.20 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: HB2 PHE 40 + QB ALA 47 OK 100 100 100 100 1.8-2.5 9216=79, 1.8/9214=62...(21) HB3 GLN 81 - QB ALA 47 far 0 65 0 - 8.5-11.3 HG3 GLN 72 - QB ALA 47 far 0 73 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 8308 from cnoeabs.peaks (3.16, 1.43, 20.20 ppm; 3.33 A): 2 out of 4 assignments used, quality = 0.99: HB2 TRP 42 + QB ALA 47 OK 89 100 100 89 2.1-3.7 4.2/9282=28, 9238=23...(15) HB3 TRP 42 + QB ALA 47 OK 88 100 100 88 2.1-3.3 4.2/9282=28, 9238=23...(15) HB3 ASP 46 - QB ALA 47 far 0 100 0 - 5.1-6.0 HA LYS 52 - QB ALA 47 far 0 98 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 8309 from cnoeabs.peaks (3.39, 1.43, 20.20 ppm; 3.50 A): 2 out of 3 assignments used, quality = 1.00: HB3 PHE 40 + QB ALA 47 OK 100 100 100 100 2.3-3.8 1.8/8307=68, 9214=63...(19) HB3 TRP 48 + QB ALA 47 OK 82 100 100 82 3.7-4.8 9322/10789=38...(11) HA ILE 77 - QB ALA 47 far 0 100 0 - 5.8-7.1 Violated in 1 structures by 0.01 A. Peak 8310 from cnoeabs.peaks (3.39, 4.23, 54.83 ppm; 4.72 A): 2 out of 3 assignments used, quality = 1.00: HB3 PHE 40 + HA ALA 47 OK 100 100 100 100 1.9-3.0 9223=100, 9214/2.1=88...(16) HB3 TRP 48 + HA ALA 47 OK 77 100 100 77 5.7-6.1 8309/2.1=43, ~9315=39...(5) HA ILE 77 - HA ALA 47 far 0 100 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 8312 from cnoeabs.peaks (5.12, 1.43, 20.20 ppm; 4.27 A): 1 out of 4 assignments used, quality = 0.97: HA ASP 46 + QB ALA 47 OK 97 98 100 100 4.0-4.1 9274=98, 6561/2.9=80...(10) HA ASN 20 - QB ALA 47 far 0 99 0 - 7.8-8.8 HA VAL 25 - QB ALA 47 far 0 99 0 - 7.8-8.7 HA LYS 13 - QB ALA 47 far 0 65 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 8313 from cnoeabs.peaks (5.61, 1.43, 20.20 ppm; 4.00 A): 2 out of 2 assignments used, quality = 0.99: HA TRP 42 + QB ALA 47 OK 90 100 100 90 4.0-4.8 4.7/9282=37, 3.0/8308=35...(8) HA ALA 22 + QB ALA 47 OK 86 99 100 87 3.1-4.1 8910/8305=37...(10) Violated in 0 structures by 0.00 A. Peak 8314 from cnoeabs.peaks (9.31, 1.43, 20.20 ppm; 3.94 A): 2 out of 2 assignments used, quality = 1.00: H PHE 41 + QB ALA 47 OK 98 100 100 98 3.5-4.9 9233=63, 6494/10401=50...(11) H TRP 42 + QB ALA 47 OK 95 100 100 96 3.7-4.9 9237=37, 9235/9293=31...(14) Violated in 16 structures by 0.12 A. Peak 8316 from cnoeabs.peaks (7.27, 3.46, 57.68 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.96: HE3 TRP 48 + HA GLN 49 OK 96 100 100 96 2.3-3.6 9296=51, 2.5/9354=48...(9) HE3 TRP 48 - HA LEU 51 far 0 71 0 - 7.8-9.3 QE PHE 10 - HA LEU 51 far 0 64 0 - 8.7-10.3 HH2 TRP 42 - HA GLN 49 far 0 99 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 8317 from cnoeabs.peaks (8.38, 3.46, 57.68 ppm; 4.46 A): 3 out of 5 assignments used, quality = 1.00: H ASP 53 + HA GLN 49 OK 98 99 100 100 3.4-4.6 1527/1356=52, 6656=50...(15) H ASP 53 + HA LEU 51 OK 69 69 100 100 4.2-4.9 6660/3.6=72...(15) H TRP 48 + HA GLN 49 OK 43 59 100 72 5.4-5.5 6.0/8316=36, 9353/3.0=22...(8) H TRP 48 - HA LEU 51 far 0 36 0 - 6.8-8.2 H ALA 73 - HA LEU 51 far 0 71 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 8324 from cnoeabs.peaks (1.75, 0.48, 25.53 ppm; 3.35 A): 3 out of 6 assignments used, quality = 0.96: HB ILE 23 + QD2 LEU 51 OK 77 84 100 91 2.4-4.1 8139=31, 3.2/8144=29...(24) HG12 ILE 23 + QD2 LEU 51 OK 76 81 100 94 3.1-4.5 2.1/8144=40, 8932=35...(22) HG LEU 55 + QD2 LEU 51 OK 37 100 45 82 4.1-5.7 2.1/9955=16, 8932=15...(21) HB3 LEU 36 - QD2 LEU 51 far 0 100 0 - 6.3-8.1 HB3 ARG 66 - QD2 LEU 51 far 0 70 0 - 6.3-8.6 HB3 PRO 35 - QD2 LEU 51 far 0 99 0 - 9.8-12.1 Violated in 4 structures by 0.02 A. Peak 8325 from cnoeabs.peaks (7.08, 3.47, 57.31 ppm; 3.58 A): 2 out of 7 assignments used, quality = 1.00: HZ PHE 40 + HA LEU 51 OK 94 99 100 94 2.6-4.6 2.2/10396=24...(25) QE PHE 40 + HA LEU 51 OK 93 96 100 97 1.9-3.1 10396=27, 2.2/10756=27...(25) HH2 TRP 48 - HA GLN 49 far 0 71 0 - 5.3-6.5 QE PHE 40 - HA GLN 49 far 0 65 0 - 7.0-8.4 QD PHE 10 - HA LEU 51 far 0 59 0 - 7.7-9.4 HZ PHE 40 - HA GLN 49 far 0 70 0 - 8.6-9.9 HH2 TRP 48 - HA LEU 51 far 0 100 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 8326 from cnoeabs.peaks (7.09, 0.48, 25.53 ppm; 3.92 A): 2 out of 5 assignments used, quality = 0.95: QE PHE 40 + QD2 LEU 51 OK 78 79 100 99 2.9-4.8 2.2/10759=54...(26) QD PHE 40 + QD2 LEU 51 OK 75 75 100 99 3.7-4.5 10759=48, 9220/2.1=48...(33) HZ PHE 40 - QD2 LEU 51 far 5 100 5 - 4.7-6.9 HE22 GLN 72 - QD2 LEU 51 far 3 70 5 - 5.2-7.8 HH2 TRP 48 - QD2 LEU 51 far 0 94 0 - 6.5-8.9 Violated in 0 structures by 0.00 A. Peak 8330 from cnoeabs.peaks (-0.14, 3.15, 60.30 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 70 + HA LYS 52 OK 100 100 100 100 2.0-3.2 8464=100, 8327/3.0=55...(31) Violated in 0 structures by 0.00 A. Peak 8332 from cnoeabs.peaks (-0.14, 0.47, 31.50 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 70 + HB2 LYS 52 OK 100 100 100 100 2.4-3.9 8464/3.0=87, 8327/4.0=69...(34) Violated in 0 structures by 0.00 A. Peak 8333 from cnoeabs.peaks (0.40, 1.16, 30.05 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.90: QD1 LEU 70 + HD3 LYS 52 OK 90 90 100 100 1.9-4.4 10434/1.8=73...(28) QD1 LEU 55 - HD3 LYS 52 far 0 75 0 - 5.9-7.7 Violated in 11 structures by 0.12 A. Peak 8335 from cnoeabs.peaks (7.06, 1.96, 29.33 ppm; 3.64 A): 4 out of 14 assignments used, quality = 0.99: QE PHE 40 + HB2 GLU 54 OK 88 99 90 99 3.8-5.3 10885/1.8=37...(19) HZ PHE 40 + HB2 GLU 54 OK 70 71 100 98 2.9-4.8 ~10885=29, 10764/3.0=27...(24) HE22 GLN 72 + HB2 GLN 72 OK 66 66 100 99 1.8-3.5 7019/3.0=63, 4.5=51...(13) HE22 GLN 72 + HB3 GLU 101 OK 45 99 95 48 2.9-5.6 ~10708=13, 1.7/9483=13...(8) HD21 ASN 68 - HB3 GLU 101 far 10 99 10 - 5.0-10.2 QE PHE 99 - HB3 GLU 101 far 10 98 10 - 3.8-9.3 QE PHE 99 - HB2 GLN 72 poor 9 65 40 33 4.7-6.5 2278/3.0=16, 10853=8...(5) QE PHE 99 - HG13 ILE 90 far 5 99 5 - 3.5-14.2 HD21 ASN 68 - HB2 GLN 72 far 0 67 0 - 5.8-10.8 QE PHE 99 - HB2 GLU 94 far 0 81 0 - 6.3-11.8 QD PHE 10 - HB2 GLU 54 far 0 97 0 - 6.8-8.3 HD21 ASN 68 - HB3 GLU 63 far 0 97 0 - 7.4-12.8 QD PHE 10 - HB3 GLU 101 far 0 95 0 - 8.7-11.6 QD PHE 10 - HB3 GLU 63 far 0 92 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 8336 from cnoeabs.peaks (7.09, 2.14, 29.33 ppm; 3.67 A): 2 out of 5 assignments used, quality = 1.00: HZ PHE 40 + HB3 GLU 54 OK 99 100 100 99 3.3-4.5 10764/1642=39...(26) QE PHE 40 + HB3 GLU 54 OK 86 87 100 99 3.2-4.7 10885=32, 8338/1642=31...(21) H LYS 98 - HG12 ILE 90 far 5 92 5 - 5.0-13.5 H LYS 98 - HB3 GLU 94 far 4 88 5 - 5.0-7.1 QD PHE 40 - HB3 GLU 54 far 0 65 0 - 5.3-6.8 Violated in 5 structures by 0.01 A. Peak 8337 from cnoeabs.peaks (7.08, 2.26, 35.99 ppm; 3.48 A): 2 out of 3 assignments used, quality = 1.00: QE PHE 40 + HG3 GLU 54 OK 97 99 100 99 3.6-4.6 8338/1.8=38...(19) HZ PHE 40 + HG3 GLU 54 OK 96 98 100 99 2.7-3.9 8338/1.8=39, 10765=37...(22) QD PHE 10 - HG3 GLU 54 far 0 70 0 - 9.6-10.4 Violated in 6 structures by 0.02 A. Peak 8338 from cnoeabs.peaks (7.08, 2.35, 35.99 ppm; 3.31 A): 2 out of 5 assignments used, quality = 1.00: HZ PHE 40 + HG2 GLU 54 OK 97 99 100 98 1.9-2.4 10764=33, 8337/1.8=33...(24) QE PHE 40 + HG2 GLU 54 OK 94 96 100 97 2.7-3.5 8337/1.8=33...(19) QE PHE 99 - HG2 GLU 75 poor 18 51 35 - 4.2-6.3 HE22 GLN 72 - HG2 GLU 75 far 0 68 0 - 6.2-9.7 QD PHE 10 - HG2 GLU 54 far 0 61 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 8339 from cnoeabs.peaks (0.97, 4.04, 58.78 ppm; 4.51 A): 2 out of 3 assignments used, quality = 0.85: QG2 THR 37 + HA GLU 54 OK 81 82 100 99 3.8-4.1 9192/3.0=64...(7) QG1 VAL 25 + HA GLU 54 OK 20 100 30 67 5.7-7.4 9475/1617=28...(7) HG3 LYS 52 - HA GLU 54 far 0 77 0 - 7.3-9.1 Violated in 0 structures by 0.00 A. Peak 8340 from cnoeabs.peaks (0.99, 1.96, 29.33 ppm; 4.18 A): 2 out of 8 assignments used, quality = 1.00: QG2 THR 37 + HB2 GLU 54 OK 100 100 100 100 1.8-2.8 9192=100, 9189/1.8=83...(18) QG1 VAL 25 + HB2 GLU 54 OK 76 92 100 83 3.5-5.5 9475/1.8=33...(17) HB3 GLN 50 - HB2 GLU 54 far 0 68 0 - 6.2-8.4 QG2 THR 74 - HB2 GLN 72 far 0 40 0 - 7.5-7.8 QG1 VAL 25 - HB2 GLN 72 far 0 56 0 - 7.5-10.4 QG2 THR 33 - HB3 GLU 101 far 0 86 0 - 7.8-11.7 QG1 VAL 25 - HB3 GLU 101 far 0 89 0 - 8.3-11.5 QG2 THR 74 - HB3 GLU 101 far 0 68 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 8343 from cnoeabs.peaks (1.01, 2.26, 35.99 ppm; 3.44 A): 1 out of 3 assignments used, quality = 0.99: QG2 THR 37 + HG3 GLU 54 OK 99 99 100 100 3.4-3.8 9188=85, 8264/1.8=70...(15) HB3 GLN 50 - HG3 GLU 54 far 9 87 10 - 4.8-7.5 QG1 VAL 25 - HG3 GLU 54 far 0 75 0 - 5.6-7.4 Violated in 18 structures by 0.20 A. Peak 8344 from cnoeabs.peaks (0.84, 2.26, 35.99 ppm; 4.10 A): 1 out of 3 assignments used, quality = 0.36: QD1 LEU 51 + HG3 GLU 54 OK 36 93 40 96 4.5-6.8 8346/1.8=64...(12) QG2 VAL 25 - HG3 GLU 54 far 5 99 5 - 5.2-8.0 QD1 LEU 12 - HG3 GLU 54 far 0 99 0 - 8.4-9.8 Violated in 20 structures by 1.52 A. Peak 8345 from cnoeabs.peaks (0.99, 2.35, 35.99 ppm; 3.24 A): 2 out of 4 assignments used, quality = 1.00: QG2 THR 37 + HG2 GLU 54 OK 99 100 100 99 2.3-3.4 8264=82, 8343/1.8=62...(13) QG2 THR 74 + HG2 GLU 75 OK 41 50 100 83 3.4-4.1 4.2/7063=26...(12) QG1 VAL 25 - HG2 GLU 54 far 14 92 15 - 4.6-6.7 HB3 GLN 50 - HG2 GLU 54 poor 14 68 20 - 4.2-6.5 Violated in 0 structures by 0.00 A. Peak 8346 from cnoeabs.peaks (0.83, 2.35, 35.99 ppm; 4.20 A): 1 out of 12 assignments used, quality = 0.79: QD1 LEU 51 + HG2 GLU 54 OK 79 85 95 97 3.8-5.9 8344/1.8=79...(11) QG2 VAL 25 - HG2 GLU 54 poor 19 96 20 - 4.0-7.2 QG2 VAL 102 - HG2 GLU 75 poor 11 78 30 47 5.4-7.3 9861/10922=30...(4) QD1 LEU 12 - HG2 GLU 75 far 0 74 0 - 7.4-9.2 HG2 LYS 52 - HG2 GLU 54 far 0 59 0 - 7.4-8.5 QD1 LEU 12 - HG2 GLU 54 far 0 97 0 - 7.6-8.7 QG2 ILE 23 - HG2 GLU 75 far 0 56 0 - 8.1-9.6 HD2 LYS 98 - HG2 GLU 75 far 0 47 0 - 9.2-12.1 QG2 ILE 23 - HG2 GLU 54 far 0 79 0 - 9.3-10.6 QD1 LEU 51 - HG2 GLU 75 far 0 62 0 - 9.6-12.0 QD1 ILE 67 - HG2 GLU 75 far 0 53 0 - 9.7-11.8 QG2 VAL 25 - HG2 GLU 75 far 0 73 0 - 9.8-12.8 Violated in 17 structures by 0.47 A. Peak 8347 from cnoeabs.peaks (2.86, 2.26, 35.99 ppm; 4.25 A): 0 out of 1 assignment used, quality = 0.00: HE2 LYS 58 - HG3 GLU 54 far 15 100 15 - 5.2-8.5 Violated in 20 structures by 2.65 A. Peak 8348 from cnoeabs.peaks (0.88, 0.43, 25.67 ppm; 3.00 A): 5 out of 19 assignments used, quality = 1.00: QG1 VAL 69 + QD1 LEU 55 OK 97 97 100 100 2.5-3.1 8451=97, 2.1/10472=45...(21) QG2 ILE 67 + QD1 LEU 70 OK 68 70 100 96 2.7-4.2 3.2/9754=25...(28) QG2 VAL 25 + QD1 LEU 55 OK 66 75 100 88 1.9-2.9 8071/2.1=35, ~8150=22...(25) QD1 LEU 51 + QD1 LEU 55 OK 31 91 45 77 1.9-5.7 2.1/10429=20...(23) QD1 LEU 51 + QD1 LEU 70 OK 27 72 45 83 3.7-6.8 ~9410=30, ~9409=23...(14) QG1 VAL 69 - QD1 LEU 70 far 0 79 0 - 4.6-5.5 QD1 LEU 12 - QD1 LEU 55 far 0 73 0 - 4.6-5.7 QG2 VAL 25 - QD1 LEU 70 far 0 57 0 - 4.9-6.4 QD1 LEU 12 - QD1 LEU 70 far 0 56 0 - 5.7-6.7 QG2 ILE 67 - QD1 LEU 55 far 0 90 0 - 5.7-6.4 QG2 ILE 11 - QD1 LEU 55 far 0 82 0 - 6.9-7.7 QG1 VAL 103 - QD1 LEU 55 far 0 100 0 - 7.4-10.0 QG2 VAL 103 - QD1 LEU 55 far 0 95 0 - 7.5-9.0 QG1 VAL 6 - QD1 LEU 55 far 0 68 0 - 7.9-11.7 QG2 VAL 102 - QD1 LEU 55 far 0 59 0 - 8.1-9.0 QG2 VAL 102 - QD1 LEU 70 far 0 44 0 - 8.6-9.6 QG2 ILE 11 - QD1 LEU 70 far 0 64 0 - 9.4-9.8 QG2 VAL 103 - QD1 LEU 70 far 0 76 0 - 9.7-11.5 QG1 VAL 103 - QD1 LEU 70 far 0 84 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 8349 from cnoeabs.peaks (1.12, 0.43, 25.67 ppm; 3.17 A): 5 out of 13 assignments used, quality = 1.00: HG3 ARG 66 + QD1 LEU 55 OK 96 96 100 99 3.0-4.0 9712=44, 1.8/9710=29...(49) HG LEU 51 + QD1 LEU 55 OK 63 100 75 84 2.2-5.6 10429=31, 9409/8566=20...(25) HG3 ARG 66 + QD1 LEU 70 OK 51 78 70 93 1.9-5.5 9712=34, 1.8/9710=28...(24) HG LEU 51 + QD1 LEU 70 OK 35 84 45 92 3.7-7.3 9409/2.1=42, ~9410=34...(16) HB2 LEU 51 + QD1 LEU 55 OK 33 98 45 76 2.8-5.5 3.0/10429=18...(23) HB2 LEU 51 - QD1 LEU 70 poor 16 80 20 - 4.2-6.4 QD1 LEU 36 - QD1 LEU 55 far 7 71 10 - 4.6-6.0 QG2 THR 8 - QD1 LEU 55 far 0 71 0 - 6.1-8.0 QD1 LEU 36 - QD1 LEU 70 far 0 54 0 - 8.1-9.5 HG3 LYS 13 - QD1 LEU 55 far 0 73 0 - 8.3-11.2 HG2 LYS 13 - QD1 LEU 55 far 0 73 0 - 8.3-10.3 QG2 THR 5 - QD1 LEU 55 far 0 95 0 - 8.9-15.1 QG2 THR 8 - QD1 LEU 70 far 0 54 0 - 9.8-11.1 Violated in 1 structures by 0.00 A. Peak 8350 from cnoeabs.peaks (1.44, 0.43, 25.67 ppm; 3.07 A): 2 out of 12 assignments used, quality = 0.99: HG LEU 70 + QD1 LEU 55 OK 93 99 100 94 2.3-3.9 2.1/8566=36, 2228=33...(22) HG LEU 70 + QD1 LEU 70 OK 83 83 100 100 2.1-2.1 2.1=100 HB2 LEU 36 - QD1 LEU 55 far 0 88 0 - 5.0-7.0 HG3 LYS 58 - QD1 LEU 55 far 0 75 0 - 5.4-8.4 QB ALA 57 - QD1 LEU 55 far 0 100 0 - 6.4-6.7 HG13 ILE 11 - QD1 LEU 55 far 0 98 0 - 6.7-7.9 QB ALA 47 - QD1 LEU 55 far 0 99 0 - 7.5-8.7 QB ALA 57 - QD1 LEU 70 far 0 84 0 - 7.5-8.4 QB ALA 47 - QD1 LEU 70 far 0 83 0 - 7.7-8.4 HG3 LYS 58 - QD1 LEU 70 far 0 57 0 - 7.9-11.7 HB2 LEU 36 - QD1 LEU 70 far 0 69 0 - 9.2-10.9 HB ILE 77 - QD1 LEU 70 far 0 65 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 8351 from cnoeabs.peaks (0.08, 0.33, 21.38 ppm; 3.28 A): 1 out of 3 assignments used, quality = 0.93: QD1 ILE 61 + QD2 LEU 55 OK 93 94 100 99 2.2-3.9 8380/1696=38...(40) QD1 LEU 15 - QG2 VAL 76 far 0 35 0 - 8.5-9.8 QD1 LEU 15 - QD2 LEU 55 far 0 68 0 - 9.6-13.6 Violated in 7 structures by 0.14 A. Peak 8353 from cnoeabs.peaks (7.03, 0.33, 21.38 ppm; 4.35 A): 4 out of 9 assignments used, quality = 1.00: QD PHE 10 + QD2 LEU 55 OK 97 99 100 99 2.5-3.7 8241/8250=49...(22) H LYS 58 + QD2 LEU 55 OK 89 91 100 98 5.0-5.5 9545/8351=60...(15) QE PHE 99 + QG2 VAL 76 OK 55 55 100 100 2.3-3.2 9922/3.2=66...(25) QE PHE 40 + QD2 LEU 55 OK 33 70 80 60 4.5-6.6 10400/8258=27...(10) HE22 GLN 72 - QG2 VAL 76 far 6 43 15 - 5.1-6.8 HD21 ASN 68 - QD2 LEU 55 far 0 88 0 - 7.0-9.9 HD21 ASN 68 - QG2 VAL 76 far 0 49 0 - 8.0-12.3 HE22 GLN 72 - QD2 LEU 55 far 0 79 0 - 8.4-10.2 QE PHE 40 - QG2 VAL 76 far 0 37 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 8356 from cnoeabs.peaks (-0.09, 4.17, 52.42 ppm; 6.00 A): 0 out of 0 assignments used, quality = 0.00: Peak 8357 from cnoeabs.peaks (1.93, 1.44, 18.21 ppm; 3.91 A): 2 out of 3 assignments used, quality = 0.97: HB2 GLU 54 + QB ALA 57 OK 84 85 100 99 4.7-5.1 3.0/1744=74, 1.8/9473=52...(11) HB2 GLU 56 + QB ALA 57 OK 82 94 90 97 4.3-5.7 4.3/6740=56, 4.0/9534=48...(12) HG3 GLU 56 - QB ALA 57 far 7 71 10 - 3.9-6.4 Violated in 20 structures by 0.25 A. Peak 8368 from cnoeabs.peaks (1.57, 3.90, 61.22 ppm; 3.52 A): 2 out of 6 assignments used, quality = 1.00: QB ALA 62 + HA ILE 61 OK 100 100 100 100 3.7-3.9 8389=99, 6815/6808=76...(18) HB3 LYS 58 + HA ILE 61 OK 74 95 90 86 4.4-5.3 9618/2.9=34...(18) HB2 LEU 55 - HA ILE 61 far 0 70 0 - 5.3-8.2 HB2 ARG 66 - HA ILE 61 far 0 93 0 - 5.5-7.7 HG LEU 36 - HA ILE 61 far 0 100 0 - 7.8-9.2 HG13 ILE 67 - HA ILE 61 far 0 81 0 - 9.2-10.0 Violated in 20 structures by 0.16 A. Peak 8369 from cnoeabs.peaks (1.13, 0.34, 15.66 ppm; 3.77 A): 2 out of 6 assignments used, quality = 1.00: HG3 ARG 66 + QG2 ILE 61 OK 100 100 100 100 1.9-4.8 9713=99, 1.8/9711=68...(33) QD1 LEU 36 + QG2 ILE 61 OK 72 92 80 97 4.3-5.7 8251/1921=68...(19) QG2 THR 5 - QG2 ILE 61 far 5 100 5 - 4.8-12.5 HB2 LEU 51 - QG2 ILE 61 far 0 84 0 - 7.0-10.0 HG LEU 51 - QG2 ILE 61 far 0 93 0 - 7.3-9.2 HD3 LYS 52 - QG2 ILE 61 far 0 81 0 - 8.9-10.5 Violated in 14 structures by 0.21 A. Peak 8370 from cnoeabs.peaks (1.71, 0.34, 15.66 ppm; 4.11 A): 2 out of 4 assignments used, quality = 1.00: HB3 ARG 66 + QG2 ILE 61 OK 100 100 100 100 1.9-4.6 2.9/9713=68...(30) HG LEU 55 + QG2 ILE 61 OK 69 70 100 99 4.4-5.4 2.1/1693=45, ~8351=38...(28) HB3 LEU 36 - QG2 ILE 61 far 0 63 0 - 6.5-8.0 HB VAL 25 - QG2 ILE 61 far 0 100 0 - 7.0-8.5 Violated in 2 structures by 0.01 A. Peak 8371 from cnoeabs.peaks (1.57, 0.34, 15.66 ppm; 3.20 A): 4 out of 7 assignments used, quality = 1.00: QB ALA 62 + QG2 ILE 61 OK 100 100 100 100 3.4-3.7 8393=69, 6815/6810=58...(27) HB2 ARG 66 + QG2 ILE 61 OK 94 96 100 98 2.1-3.9 2.9/9713=42, 2.9/9711=39...(25) HB3 LYS 58 + QG2 ILE 61 OK 75 91 85 97 3.4-5.2 9618/4.0=21, 9548/3.3=20...(38) HB2 LEU 55 + QG2 ILE 61 OK 74 77 100 96 1.9-4.3 3.1/1693=26, 3.0/1659=24...(32) HG13 ILE 67 - QG2 ILE 61 far 0 87 0 - 5.4-6.8 HG LEU 36 - QG2 ILE 61 far 0 99 0 - 5.7-7.0 HB2 LEU 70 - QG2 ILE 61 far 0 73 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 8372 from cnoeabs.peaks (2.46, 0.34, 15.66 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.99: HB2 ASP 65 + QG2 ILE 61 OK 99 100 100 99 2.5-3.6 8416=74, 1.8/8373=65...(15) HB2 ASP 53 - QG2 ILE 61 far 0 90 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 8373 from cnoeabs.peaks (2.65, 0.34, 15.66 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.99: HB3 ASP 65 + QG2 ILE 61 OK 99 100 100 99 2.8-3.8 1.8/8372=70, 8284=50...(13) HB3 PHE 10 - QG2 ILE 61 poor 16 99 25 64 4.9-6.6 4.4/8383=17, 1.8/9623=15...(8) Violated in 4 structures by 0.03 A. Peak 8374 from cnoeabs.peaks (0.79, 0.10, 14.62 ppm; 3.14 A): 2 out of 9 assignments used, quality = 1.00: QD2 LEU 36 + QD1 ILE 61 OK 100 100 100 100 1.9-3.0 8249=98, 2.1/8251=67...(27) HB3 LEU 55 + QD1 ILE 61 OK 59 96 65 94 3.0-5.3 3.1/8351=42, 3.0/8380=37...(27) QG2 VAL 69 - QD1 ILE 61 far 0 100 0 - 5.3-6.4 QD1 ILE 67 - QD1 ILE 61 far 0 96 0 - 6.8-8.8 QG1 VAL 29 - QD1 ILE 61 far 0 71 0 - 7.3-8.7 QD1 ILE 11 - QD1 ILE 61 far 0 93 0 - 8.2-8.9 QG2 ILE 28 - QD1 ILE 61 far 0 100 0 - 8.2-8.9 HG2 LYS 52 - QD1 ILE 61 far 0 99 0 - 8.6-10.6 QD1 ILE 23 - QD1 ILE 61 far 0 75 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 8375 from cnoeabs.peaks (1.37, 0.10, 14.62 ppm; 3.92 A): 1 out of 3 assignments used, quality = 0.98: HD3 LYS 58 + QD1 ILE 61 OK 98 98 100 100 1.7-3.8 9551=97, 1.8/9396=77...(34) HB3 LYS 52 - QD1 ILE 61 far 0 90 0 - 7.6-10.4 QB ALA 64 - QD1 ILE 61 far 0 100 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 8376 from cnoeabs.peaks (1.14, 0.10, 14.62 ppm; 3.40 A): 1 out of 7 assignments used, quality = 1.00: QD1 LEU 36 + QD1 ILE 61 OK 100 100 100 100 2.2-3.2 8251=99, 2.1/8249=76...(24) HG3 ARG 66 - QD1 ILE 61 far 15 99 15 - 4.0-7.5 QG2 THR 5 - QD1 ILE 61 far 0 99 0 - 6.3-12.1 HG LEU 51 - QD1 ILE 61 far 0 73 0 - 7.2-9.8 HB2 LEU 51 - QD1 ILE 61 far 0 59 0 - 7.2-10.6 HB2 LEU 12 - QD1 ILE 61 far 0 61 0 - 9.1-10.5 HD3 LYS 52 - QD1 ILE 61 far 0 96 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 8377 from cnoeabs.peaks (1.57, 0.10, 14.62 ppm; 3.39 A): 4 out of 7 assignments used, quality = 1.00: HG LEU 36 + QD1 ILE 61 OK 98 100 100 98 3.6-4.9 2.1/8249=74, 2.1/8251=74...(17) HB3 LYS 58 + QD1 ILE 61 OK 93 93 100 100 1.9-3.0 1.8/9547=45...(36) HB2 LEU 55 + QD1 ILE 61 OK 61 73 85 97 1.9-5.8 3.1/8351=49, 3.0/8380=43...(25) HB2 ARG 66 + QD1 ILE 61 OK 35 95 40 91 4.0-5.9 ~9713=16, 8371/1921=16...(27) QB ALA 62 - QD1 ILE 61 far 5 100 5 - 4.8-5.9 HG13 ILE 67 - QD1 ILE 61 far 0 84 0 - 7.9-9.6 HB2 LEU 70 - QD1 ILE 61 far 0 70 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 8380 from cnoeabs.peaks (3.70, 0.10, 14.62 ppm; 3.97 A): 1 out of 5 assignments used, quality = 1.00: HA LEU 55 + QD1 ILE 61 OK 100 100 100 100 1.9-3.9 1696/8351=67...(31) HA GLU 63 - QD1 ILE 61 far 0 81 0 - 6.5-7.5 HB2 SER 34 - QD1 ILE 61 far 0 61 0 - 7.0-9.5 HD2 PRO 35 - QD1 ILE 61 far 0 100 0 - 9.2-11.0 HA GLN 50 - QD1 ILE 61 far 0 100 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 8381 from cnoeabs.peaks (7.23, 0.10, 14.62 ppm; 3.60 A): 4 out of 4 assignments used, quality = 1.00: HZ3 TRP 60 + QD1 ILE 61 OK 94 99 100 95 2.6-4.1 2.5/9639=29, 4.3/9640=28...(26) QE PHE 10 + QD1 ILE 61 OK 90 93 100 96 1.8-2.1 2.2/9639=32...(27) HH2 TRP 60 + QD1 ILE 61 OK 79 82 100 96 2.4-3.2 2.5/9640=39...(23) HD1 TRP 60 + QD1 ILE 61 OK 47 65 75 96 4.0-5.4 2.6/9601=56...(17) Violated in 0 structures by 0.00 A. Peak 8382 from cnoeabs.peaks (6.89, 0.34, 15.66 ppm; 4.01 A): 2 out of 2 assignments used, quality = 1.00: H ASP 65 + QG2 ILE 61 OK 99 99 100 100 4.2-4.6 6848/8418=71, 8413=67...(10) H TRP 60 + QG2 ILE 61 OK 89 99 100 91 4.9-5.4 6790/4.0=57...(8) Violated in 20 structures by 0.17 A. Peak 8383 from cnoeabs.peaks (7.26, 0.34, 15.66 ppm; 3.59 A): 3 out of 3 assignments used, quality = 0.99: QE PHE 10 + QG2 ILE 61 OK 95 99 100 96 2.3-3.8 2.2/11038=35...(29) HH2 TRP 60 + QG2 ILE 61 OK 49 100 55 89 4.3-6.2 9610/3.3=23, ~9640=20...(25) HZ3 TRP 60 + QG2 ILE 61 OK 48 61 85 92 3.8-5.6 2.5/11038=24, ~9610=16...(29) Violated in 4 structures by 0.01 A. Peak 8384 from cnoeabs.peaks (7.82, 0.34, 15.66 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.99: H ARG 66 + QG2 ILE 61 OK 99 99 100 100 2.9-3.7 8418=98, 3.0/9624=50...(19) H THR 37 - QG2 ILE 61 far 0 100 0 - 8.1-9.4 Violated in 1 structures by 0.00 A. Peak 8386 from cnoeabs.peaks (6.88, 1.58, 18.56 ppm; 3.06 A): 1 out of 2 assignments used, quality = 1.00: H ASP 65 + QB ALA 62 OK 100 100 100 100 2.3-2.6 8412=65, 6844/8392=51...(13) H TRP 60 - QB ALA 62 far 0 100 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 8388 from cnoeabs.peaks (3.87, 4.19, 51.92 ppm; 4.61 A): 1 out of 3 assignments used, quality = 0.79: HA ILE 61 + HA ALA 62 OK 79 79 100 100 4.4-4.6 8389/2.1=77, 9633=76...(14) HB3 SER 4 - HA ALA 62 far 0 100 0 - 8.9-20.9 HA ILE 61 - HA ALA 57 far 0 32 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 8389 from cnoeabs.peaks (3.89, 1.58, 18.56 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.99: HA ILE 61 + QB ALA 62 OK 99 99 100 99 3.7-3.9 6808/6815=72, 8368=50...(18) HB3 SER 4 - QB ALA 62 far 0 85 0 - 7.1-16.1 HA VAL 69 - QB ALA 62 far 0 81 0 - 9.8-10.8 Violated in 20 structures by 0.45 A. Peak 8390 from cnoeabs.peaks (2.65, 1.58, 18.56 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: HB3 ASP 65 + QB ALA 62 OK 100 100 100 100 1.9-2.8 6847/8386=67...(13) HB3 PHE 10 - QB ALA 62 far 0 100 0 - 7.4-8.3 Violated in 0 structures by 0.00 A. Peak 8392 from cnoeabs.peaks (1.37, 1.58, 18.56 ppm; 3.01 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 64 + QB ALA 62 OK 99 100 100 99 3.2-3.6 8409=70, 6836/10459=57...(12) QB ALA 3 - QB ALA 62 far 0 96 0 - 6.2-13.5 HD3 LYS 58 - QB ALA 62 far 0 99 0 - 8.1-10.0 Violated in 20 structures by 0.36 A. Peak 8393 from cnoeabs.peaks (0.33, 1.58, 18.56 ppm; 3.62 A): 1 out of 3 assignments used, quality = 1.00: QG2 ILE 61 + QB ALA 62 OK 100 100 100 100 3.4-3.7 6810/6815=72...(27) QD2 LEU 55 - QB ALA 62 far 0 100 0 - 6.3-7.8 HB2 LYS 58 - QB ALA 62 far 0 96 0 - 7.0-8.9 Violated in 1 structures by 0.00 A. Peak 8394 from cnoeabs.peaks (0.89, 2.17, 35.50 ppm; 3.88 A): 2 out of 6 assignments used, quality = 1.00: QG2 ILE 67 + HG2 GLU 63 OK 97 98 100 100 3.8-4.9 2.1/8399=50...(31) QG2 ILE 67 + HG3 GLU 63 OK 97 98 100 100 4.3-5.4 2114/8433=43, 9747=38...(31) QG1 VAL 69 - HG2 GLU 63 far 0 100 0 - 8.1-9.3 QG1 VAL 69 - HG3 GLU 63 far 0 100 0 - 8.2-9.1 QD1 LEU 51 - HG3 GLU 63 far 0 77 0 - 9.4-13.0 QD1 LEU 51 - HG2 GLU 63 far 0 77 0 - 10.0-13.5 Violated in 10 structures by 0.11 A. Peak 8395 from cnoeabs.peaks (0.80, 2.17, 35.50 ppm; 2.86 A): 2 out of 11 assignments used, quality = 1.00: QD1 ILE 67 + HG2 GLU 63 OK 99 100 100 99 1.9-3.6 8433=50, 8433/1.8=35...(27) QD1 ILE 67 + HG3 GLU 63 OK 99 100 100 99 2.0-3.1 8433=50, 8433/1.8=35...(27) HB3 LEU 55 - HG3 GLU 63 far 0 70 0 - 7.2-8.5 QG2 VAL 69 - HG3 GLU 63 far 0 87 0 - 7.7-8.3 QG2 VAL 69 - HG2 GLU 63 far 0 87 0 - 7.8-9.0 HB3 LEU 55 - HG2 GLU 63 far 0 69 0 - 8.1-9.5 HG2 LYS 52 - HG3 GLU 63 far 0 99 0 - 8.6-11.7 QG1 VAL 6 - HG2 GLU 63 far 0 57 0 - 9.1-15.4 QG1 VAL 6 - HG3 GLU 63 far 0 57 0 - 9.5-15.4 HG2 LYS 52 - HG2 GLU 63 far 0 99 0 - 9.7-13.0 QG2 VAL 6 - HG2 GLU 63 far 0 67 0 - 9.9-16.2 Violated in 1 structures by 0.00 A. Peak 8396 from cnoeabs.peaks (1.71, 2.17, 35.50 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.23: HB3 ARG 66 + HG3 GLU 63 OK 23 100 30 76 4.8-6.5 1964/4.1=54...(5) HB3 ARG 66 - HG2 GLU 63 poor 19 100 25 76 5.3-7.3 1964/4.1=54...(5) HG LEU 55 - HG3 GLU 63 far 0 71 0 - 8.8-10.3 HG LEU 55 - HG2 GLU 63 far 0 71 0 - 9.8-11.8 Violated in 20 structures by 1.55 A. Peak 8397 from cnoeabs.peaks (1.24, 2.17, 35.50 ppm; 3.69 A): 2 out of 6 assignments used, quality = 1.00: HG12 ILE 67 + HG2 GLU 63 OK 99 99 100 100 2.0-4.3 9748=50, 2.1/8433=45...(31) HG12 ILE 67 + HG3 GLU 63 OK 99 99 100 100 2.3-4.2 9748=50, 2.1/8433=45...(31) HB ILE 61 - HG3 GLU 63 far 0 69 0 - 7.8-9.5 HB ILE 61 - HG2 GLU 63 far 0 70 0 - 8.7-10.0 HD2 LYS 52 - HG3 GLU 63 far 0 100 0 - 8.8-11.6 HD2 LYS 52 - HG2 GLU 63 far 0 100 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 8398 from cnoeabs.peaks (1.60, 2.17, 35.50 ppm; 3.35 A): 2 out of 10 assignments used, quality = 1.00: HG13 ILE 67 + HG2 GLU 63 OK 100 100 100 100 2.1-3.9 9749=44, 2.1/8433=40...(31) HG13 ILE 67 + HG3 GLU 63 OK 100 100 100 100 2.4-3.8 9749=44, 2.1/8433=40...(31) QB ALA 62 - HG2 GLU 63 far 0 91 0 - 5.6-6.1 HB2 ARG 66 - HG3 GLU 63 far 0 99 0 - 5.9-6.7 QB ALA 62 - HG3 GLU 63 far 0 91 0 - 6.0-6.3 HB2 ARG 66 - HG2 GLU 63 far 0 99 0 - 6.5-7.7 HB2 LEU 55 - HG3 GLU 63 far 0 100 0 - 7.2-9.2 HB2 LEU 55 - HG2 GLU 63 far 0 100 0 - 8.0-10.2 HB2 LEU 70 - HG3 GLU 63 far 0 99 0 - 8.4-9.4 HB2 LEU 70 - HG2 GLU 63 far 0 99 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 8399 from cnoeabs.peaks (1.82, 2.17, 35.50 ppm; 3.46 A): 2 out of 4 assignments used, quality = 0.99: HB ILE 67 + HG2 GLU 63 OK 99 99 100 99 3.6-4.9 9757/8400=34...(32) HB ILE 67 + HG3 GLU 63 OK 59 99 60 99 4.3-6.1 2134/8433=34...(32) HB3 GLU 56 - HG3 GLU 63 far 0 98 0 - 6.7-10.1 HB3 GLU 56 - HG2 GLU 63 far 0 98 0 - 8.2-11.8 Violated in 19 structures by 0.48 A. Peak 8400 from cnoeabs.peaks (1.38, 2.17, 35.50 ppm; 3.91 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 64 + HG2 GLU 63 OK 100 100 100 100 4.1-4.5 9683/3.0=53...(27) QB ALA 64 - HG3 GLU 63 far 5 100 5 - 5.2-5.6 HB3 LYS 52 - HG3 GLU 63 far 0 94 0 - 7.4-10.8 HB3 LYS 52 - HG2 GLU 63 far 0 94 0 - 8.2-12.2 Violated in 20 structures by 0.37 A. Peak 8402 from cnoeabs.peaks (0.90, 3.99, 55.13 ppm; 3.67 A): 1 out of 6 assignments used, quality = 1.00: QG2 ILE 67 + HA ALA 64 OK 100 100 100 100 3.7-4.0 8435=98, 2.1/1998=79...(23) QG1 VAL 69 - HA ALA 64 far 0 100 0 - 6.6-7.3 HD2 LYS 98 - HA ALA 93 far 0 36 0 - 7.6-12.2 QG1 VAL 103 - HA ALA 93 far 0 40 0 - 7.8-12.1 QG2 VAL 103 - HA ALA 93 far 0 53 0 - 9.1-13.2 QD1 LEU 51 - HA ALA 64 far 0 61 0 - 9.6-13.2 Violated in 18 structures by 0.15 A. Peak 8403 from cnoeabs.peaks (0.81, 3.99, 55.13 ppm; 3.31 A): 1 out of 9 assignments used, quality = 0.60: QD1 ILE 67 + HA ALA 64 OK 60 100 60 100 2.4-5.1 8439=100, 8407/2.1=56...(23) QG2 ILE 90 - HA ALA 93 far 4 39 10 - 2.9-10.3 QG2 VAL 69 - HA ALA 64 far 0 82 0 - 6.9-7.8 QG1 VAL 6 - HA ALA 64 far 0 63 0 - 7.7-14.0 QG2 VAL 6 - HA ALA 64 far 0 73 0 - 8.6-15.1 HB3 LEU 55 - HA ALA 64 far 0 63 0 - 8.9-9.8 QG2 VAL 102 - HA ALA 93 far 0 31 0 - 9.0-12.7 QD1 LEU 109 - HA ALA 93 far 0 29 0 - 9.6-19.0 QD2 LEU 36 - HA ALA 64 far 0 96 0 - 9.8-10.8 Violated in 19 structures by 1.09 A. Peak 8406 from cnoeabs.peaks (1.80, 1.38, 18.12 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.99: HB ILE 67 + QB ALA 64 OK 99 99 100 100 3.9-4.3 9757=98, 1998/2.1=88...(22) Violated in 8 structures by 0.02 A. Peak 8407 from cnoeabs.peaks (0.81, 1.38, 18.12 ppm; 3.70 A): 1 out of 8 assignments used, quality = 0.40: QD1 ILE 67 + QB ALA 64 OK 40 100 40 100 3.5-5.8 8439/2.1=82, 8431=75...(25) QG1 VAL 6 - QB ALA 64 far 3 63 5 - 5.1-10.7 QG2 VAL 6 - QB ALA 64 far 0 73 0 - 6.2-11.6 QG2 VAL 69 - QB ALA 64 far 0 82 0 - 6.8-7.9 HB3 LEU 55 - QB ALA 64 far 0 63 0 - 8.6-9.6 QD2 LEU 36 - QB ALA 64 far 0 96 0 - 8.6-9.4 QG2 ILE 28 - QB ALA 64 far 0 87 0 - 9.4-10.8 QD1 LEU 12 - QB ALA 64 far 0 57 0 - 9.9-11.0 Violated in 19 structures by 1.54 A. Peak 8408 from cnoeabs.peaks (1.58, 3.99, 55.13 ppm; 3.62 A): 2 out of 5 assignments used, quality = 0.98: HG13 ILE 67 + HA ALA 64 OK 95 95 100 100 1.9-4.1 2.1/8439=80, 11216=67...(23) QB ALA 62 + HA ALA 64 OK 55 100 55 99 5.0-5.2 8392/2.1=82...(7) HB2 ARG 66 - HA ALA 64 far 0 99 0 - 7.1-7.7 HB2 LEU 70 - HA ALA 64 far 0 85 0 - 8.9-9.6 HB2 LEU 55 - HA ALA 64 far 0 88 0 - 9.1-10.0 Violated in 9 structures by 0.06 A. Peak 8409 from cnoeabs.peaks (1.57, 1.38, 18.12 ppm; 3.08 A): 2 out of 5 assignments used, quality = 1.00: QB ALA 62 + QB ALA 64 OK 100 100 100 100 3.2-3.6 8392=99, 10459/6836=59...(12) HG13 ILE 67 + QB ALA 64 OK 31 79 40 100 3.6-5.3 2.1/8407=48, 3.0/9757=34...(26) HB2 ARG 66 - QB ALA 64 far 0 92 0 - 7.0-7.8 HB2 LEU 55 - QB ALA 64 far 0 68 0 - 8.6-9.6 HB2 LEU 70 - QB ALA 64 far 0 63 0 - 9.4-10.0 Violated in 15 structures by 0.18 A. Peak 8414 from cnoeabs.peaks (1.12, 2.46, 41.26 ppm; 3.19 A): 5 out of 18 assignments used, quality = 0.98: HD3 LYS 98 + HE3 LYS 98 OK 71 71 100 100 2.2-3.0 3.0=100 HD3 LYS 98 + HE2 LYS 98 OK 69 69 100 100 2.2-3.0 3.0=100 HG2 LYS 13 + HE3 LYS 13 OK 48 53 100 91 2.4-4.2 3.9=54, ~321=22, ~320=20...(16) HG3 LYS 13 + HE3 LYS 13 OK 48 53 100 90 2.5-4.2 3.9=54, ~321=22, ~320=20...(15) HB2 LYS 98 + HE2 LYS 98 OK 36 49 85 86 3.0-5.5 5.2=23, 2743/3.0=22...(15) HG3 ARG 66 - HB2 ASP 65 poor 18 98 30 60 3.2-6.7 9713/8372=34...(7) HB2 LYS 98 - HE3 LYS 98 poor 18 51 40 86 4.3-5.5 5.2=23, 2743/3.0=22...(17) QG2 THR 8 - HB2 ASP 65 far 0 68 0 - 4.7-6.6 QG2 THR 5 - HB2 ASP 65 far 0 96 0 - 5.1-13.8 QD1 LEU 36 - HB2 ASP 65 far 0 75 0 - 6.2-7.7 HB VAL 14 - HE3 LYS 13 far 0 77 0 - 6.3-9.1 QD1 LEU 36 - HE3 LYS 13 far 0 51 0 - 7.9-11.5 HB VAL 14 - HE3 LYS 98 far 0 71 0 - 8.4-12.8 HB2 LEU 51 - HB2 ASP 65 far 0 96 0 - 9.0-12.8 HB VAL 14 - HE2 LYS 98 far 0 69 0 - 9.3-13.3 HG LEU 51 - HE3 LYS 13 far 0 76 0 - 9.3-14.8 HG LEU 51 - HB2 ASP 65 far 0 99 0 - 9.5-11.8 HB2 LEU 51 - HE3 LYS 13 far 0 71 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 8415 from cnoeabs.peaks (0.90, 2.46, 41.26 ppm; 3.35 A): 5 out of 10 assignments used, quality = 0.88: QG1 VAL 103 + HE3 LYS 13 OK 45 51 100 88 2.9-4.3 10832/1.8=31, 10833=21...(18) HD2 LYS 98 + HE3 LYS 98 OK 41 41 100 100 2.2-3.0 3.0=100 HD2 LYS 98 + HE2 LYS 98 OK 40 40 100 100 2.4-3.0 3.0=100 QG2 VAL 103 + HE3 LYS 13 OK 21 76 30 92 2.0-6.4 ~8801=29, ~10832=26...(18) QG1 VAL 69 + HB2 ASP 65 OK 21 99 50 43 4.3-5.3 9801/3.0=16...(5) QG1 VAL 76 - HE3 LYS 98 far 0 36 0 - 5.5-9.1 QG1 VAL 76 - HE2 LYS 98 far 0 34 0 - 5.7-9.4 QG1 VAL 69 - HE3 LYS 13 far 0 75 0 - 7.0-10.5 QG2 ILE 67 - HB2 ASP 65 far 0 100 0 - 7.7-8.0 QG1 VAL 76 - HE3 LYS 13 far 0 39 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 8416 from cnoeabs.peaks (0.33, 2.46, 41.26 ppm; 3.93 A): 1 out of 6 assignments used, quality = 1.00: QG2 ILE 61 + HB2 ASP 65 OK 100 100 100 100 2.5-3.6 8372=100, 8373/1.8=73...(14) QD2 LEU 55 - HB2 ASP 65 poor 5 100 25 21 4.6-6.5 11042/10728=11...(4) QD2 LEU 55 - HE3 LYS 13 far 0 77 0 - 7.0-11.5 HB2 LYS 58 - HB2 ASP 65 far 0 96 0 - 7.6-9.9 QG1 VAL 21 - HE3 LYS 98 far 0 53 0 - 9.3-13.6 QG1 VAL 21 - HE2 LYS 98 far 0 52 0 - 9.5-13.5 Violated in 0 structures by 0.00 A. Peak 8419 from cnoeabs.peaks (0.89, 3.46, 59.73 ppm; 3.63 A): 1 out of 5 assignments used, quality = 1.00: QG1 VAL 69 + HA ARG 66 OK 100 100 100 100 2.3-3.3 8454=100, 2.1/2175=59...(11) QD1 LEU 51 - HA ARG 66 poor 8 70 35 31 4.7-8.6 2186/8455=9, 2180/2175=8...(8) QG2 ILE 67 - HA ARG 66 far 0 99 0 - 6.1-6.1 QG1 VAL 103 - HA ARG 66 far 0 92 0 - 9.4-12.6 QG2 VAL 103 - HA ARG 66 far 0 100 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 8420 from cnoeabs.peaks (0.78, 3.46, 59.73 ppm; 3.89 A): 4 out of 8 assignments used, quality = 1.00: QG2 VAL 69 + HA ARG 66 OK 100 100 100 100 2.3-3.3 2.1/8454=82, 8455=70...(21) HB3 LEU 55 + HA ARG 66 OK 97 98 100 100 3.3-4.7 1.8/2023=40, 3.1/8421=32...(38) QD1 ILE 67 + HA ARG 66 OK 69 93 75 99 4.2-6.1 11166/3.8=55...(19) QD2 LEU 36 + HA ARG 66 OK 43 99 80 54 4.8-5.9 8248/9624=22...(8) HG2 LYS 52 - HA ARG 66 far 0 99 0 - 7.4-9.1 QD1 ILE 23 - HA ARG 66 far 0 81 0 - 8.7-9.4 QD1 ILE 11 - HA ARG 66 far 0 96 0 - 9.1-9.9 QG2 ILE 28 - HA ARG 66 far 0 100 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 8421 from cnoeabs.peaks (0.43, 3.46, 59.73 ppm; 3.58 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 55 + HA ARG 66 OK 100 100 100 100 1.9-2.7 8451/8454=61, 9495=43...(40) QD1 LEU 70 + HA ARG 66 OK 91 99 95 96 3.7-5.1 9495=31, 9710/3.8=22...(24) Violated in 0 structures by 0.00 A. Peak 8422 from cnoeabs.peaks (0.33, 3.46, 59.73 ppm; 3.90 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 55 + HA ARG 66 OK 99 100 100 99 2.9-4.7 9496=45, 2.1/8421=41...(32) QG2 ILE 61 + HA ARG 66 OK 98 99 100 100 3.3-4.3 9624=91, 8418/3.0=67...(24) HB2 LYS 58 - HA ARG 66 far 0 87 0 - 8.0-10.7 Violated in 1 structures by 0.00 A. Peak 8423 from cnoeabs.peaks (7.01, 2.46, 41.26 ppm; 3.91 A): 2 out of 7 assignments used, quality = 0.74: QD PHE 10 + HB2 ASP 65 OK 64 73 100 88 2.6-3.5 10466/3.0=47, 10728=27...(10) QE PHE 99 + HE3 LYS 98 OK 26 37 95 75 2.6-6.2 ~10161=16, ~10148=15...(15) QE PHE 99 - HE2 LYS 98 poor 18 36 65 77 3.2-5.9 ~10161=16, ~10148=15...(16) H ILE 61 - HB2 ASP 65 far 0 61 0 - 7.0-7.3 QD PHE 10 - HE3 LYS 13 far 0 50 0 - 8.4-12.3 H LYS 58 - HB2 ASP 65 far 0 100 0 - 9.1-9.8 H ALA 57 - HB2 ASP 65 far 0 73 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 8424 from cnoeabs.peaks (7.28, 2.46, 41.26 ppm; 3.79 A): 6 out of 19 assignments used, quality = 0.95: QE PHE 10 + HB2 ASP 65 OK 74 85 100 86 2.3-3.2 2.2/8423=39, ~10466=27...(10) QE PHE 79 + HE3 LYS 98 OK 34 47 100 73 2.7-4.7 10148/3.0=23...(11) QE PHE 79 + HE2 LYS 98 OK 33 45 100 72 2.1-4.6 10148/3.0=23...(11) HZ PHE 79 + HE3 LYS 98 OK 29 53 100 53 2.6-5.2 ~10148=17, ~10147=10...(9) HZ PHE 79 + HE2 LYS 98 OK 26 52 95 53 2.4-5.4 ~10148=17, ~10147=10...(9) QD PHE 99 + HE3 LYS 98 OK 22 53 45 92 3.3-6.5 10915/3.6=27...(18) QD PHE 99 - HE2 LYS 98 poor 16 52 30 - 3.8-6.4 H PHE 99 - HE3 LYS 98 far 3 63 5 - 4.6-7.4 QE PHE 104 - HE3 LYS 98 far 2 40 5 - 5.0-9.3 H PHE 99 - HE2 LYS 98 far 0 61 0 - 5.7-7.3 HE3 TRP 60 - HB2 ASP 65 far 0 85 0 - 6.3-7.4 HH2 TRP 60 - HB2 ASP 65 far 0 95 0 - 6.3-8.3 QE PHE 104 - HE2 LYS 98 far 0 38 0 - 6.3-9.5 HE22 GLN 86 - HE3 LYS 98 far 0 72 0 - 6.9-10.1 HE22 GLN 86 - HE2 LYS 98 far 0 70 0 - 7.0-10.1 QE PHE 104 - HE3 LYS 13 far 0 44 0 - 7.3-10.4 HE3 TRP 80 - HE3 LYS 98 far 0 53 0 - 9.4-14.7 HE3 TRP 80 - HE2 LYS 98 far 0 52 0 - 9.8-14.6 QD PHE 99 - HE3 LYS 13 far 0 59 0 - 10.0-13.7 Violated in 0 structures by 0.00 A. Peak 8426 from cnoeabs.peaks (0.41, 3.56, 64.10 ppm; 3.45 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 70 + HA ILE 67 OK 99 99 100 99 1.9-2.6 9827=59, 3.1/2098=49...(21) QD1 LEU 55 + HA ILE 67 OK 58 95 70 88 4.4-5.4 9827=32, 6951/6938=23...(17) Violated in 0 structures by 0.00 A. Peak 8427 from cnoeabs.peaks (1.37, 0.90, 17.00 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 64 + QG2 ILE 67 OK 100 100 100 100 4.5-4.9 2.1/8435=78...(22) HB3 LYS 52 - QG2 ILE 67 far 0 87 0 - 5.8-9.2 Violated in 20 structures by 0.76 A. Peak 8428 from cnoeabs.peaks (1.13, 0.80, 12.36 ppm; 3.51 A): 1 out of 6 assignments used, quality = 0.98: HG3 ARG 66 + QD1 ILE 67 OK 98 100 100 99 1.8-4.4 1.8/11166=84...(20) HD3 LYS 52 - QD1 ILE 67 far 7 73 10 - 4.6-9.2 HG LEU 51 - QD1 ILE 67 far 0 96 0 - 6.7-9.4 HB2 LEU 51 - QD1 ILE 67 far 0 90 0 - 6.8-11.9 QG2 THR 5 - QD1 ILE 67 far 0 99 0 - 9.0-15.7 QD1 LEU 36 - QD1 ILE 67 far 0 87 0 - 9.0-10.9 Violated in 7 structures by 0.21 A. Peak 8429 from cnoeabs.peaks (0.41, 0.80, 12.36 ppm; 3.42 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 70 + QD1 ILE 67 OK 98 99 100 99 1.8-4.8 9754/2.1=43...(32) QD1 LEU 55 + QD1 ILE 67 OK 62 95 75 88 4.3-6.1 9710/11166=25...(22) Violated in 1 structures by 0.06 A. Peak 8431 from cnoeabs.peaks (1.39, 0.80, 12.36 ppm; 3.33 A): 1 out of 4 assignments used, quality = 0.39: QB ALA 64 + QD1 ILE 67 OK 39 99 40 100 3.5-5.8 8407=72, 2.1/8439=70...(25) HB3 LYS 52 - QD1 ILE 67 poor 13 99 25 51 4.2-9.5 9411/10468=16...(9) HD3 LYS 58 - QD1 ILE 67 far 0 85 0 - 9.4-12.6 QB ALA 3 - QD1 ILE 67 far 0 100 0 - 9.9-19.9 Violated in 20 structures by 1.90 A. Peak 8432 from cnoeabs.peaks (1.93, 0.80, 12.36 ppm; 3.52 A): 2 out of 6 assignments used, quality = 0.96: HB3 LEU 70 + QD1 ILE 67 OK 89 97 95 97 3.2-5.7 2098/2133=47...(19) HB3 GLU 63 + QD1 ILE 67 OK 59 99 60 100 3.0-5.2 1.8/10469=61...(22) HG3 GLU 56 - QD1 ILE 67 poor 9 65 55 24 4.1-7.2 1.8/9516=10, 9524/9717=5...(5) HB2 GLU 56 - QD1 ILE 67 far 0 91 0 - 5.4-9.3 HB VAL 69 - QD1 ILE 67 far 0 63 0 - 7.5-9.2 HB2 GLU 54 - QD1 ILE 67 far 0 90 0 - 9.5-12.0 Violated in 5 structures by 0.03 A. Peak 8433 from cnoeabs.peaks (2.18, 0.80, 12.36 ppm; 2.72 A): 2 out of 3 assignments used, quality = 1.00: HG2 GLU 63 + QD1 ILE 67 OK 98 100 100 98 1.9-3.6 8395=43, 1.8/8395=30...(27) HG3 GLU 63 + QD1 ILE 67 OK 98 100 100 98 2.0-3.1 8395=43, 1.8/8395=30...(27) HB3 GLU 54 - QD1 ILE 67 far 0 70 0 - 8.8-11.9 Violated in 8 structures by 0.03 A. Peak 8434 from cnoeabs.peaks (2.99, 0.90, 17.00 ppm; 4.14 A): 2 out of 2 assignments used, quality = 1.00: HB2 ASN 68 + QG2 ILE 67 OK 94 96 100 98 4.8-5.4 3.0/8436=66, 3.8/2115=59...(11) HB3 ASN 68 + QG2 ILE 67 OK 93 96 100 98 5.0-5.4 3.0/8436=66, 3.8/2115=59...(11) Violated in 20 structures by 0.40 A. Peak 8435 from cnoeabs.peaks (3.98, 0.90, 17.00 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.99: HA ALA 64 + QG2 ILE 67 OK 99 99 100 100 3.7-4.0 8402=97, 1998/2.1=77...(23) HA LEU 70 - QG2 ILE 67 far 0 75 0 - 5.2-6.0 Violated in 20 structures by 0.17 A. Peak 8436 from cnoeabs.peaks (4.53, 0.90, 17.00 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.96: HA ASN 68 + QG2 ILE 67 OK 96 96 100 100 3.3-3.8 3.0/2115=62...(24) HA ASP 65 - QG2 ILE 67 far 0 90 0 - 6.2-6.7 Violated in 0 structures by 0.00 A. Peak 8437 from cnoeabs.peaks (6.80, 0.90, 17.00 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: HD21 ASN 71 + QG2 ILE 67 OK 100 100 100 100 3.0-3.5 8472=95, 1.7/8440=63...(10) Violated in 19 structures by 0.13 A. Peak 8438 from cnoeabs.peaks (3.99, 1.25, 28.69 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 64 + HG12 ILE 67 OK 100 100 100 100 2.7-4.7 9687=98, 8439/2.1=93...(25) Violated in 3 structures by 0.03 A. Peak 8439 from cnoeabs.peaks (3.99, 0.80, 12.36 ppm; 3.12 A): 1 out of 1 assignment used, quality = 0.40: HA ALA 64 + QD1 ILE 67 OK 40 100 40 100 2.4-5.1 8403=83, 1998/2134=49...(23) Violated in 19 structures by 1.28 A. Peak 8440 from cnoeabs.peaks (7.79, 0.90, 17.00 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: HD22 ASN 71 + QG2 ILE 67 OK 100 100 100 100 2.3-2.8 8475=93, 1.7/8437=78...(12) H GLN 72 - QG2 ILE 67 far 0 90 0 - 5.5-5.9 Violated in 0 structures by 0.00 A. Peak 8441 from cnoeabs.peaks (8.84, 0.80, 12.36 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: H ALA 64 + QD1 ILE 67 OK 100 100 100 100 3.2-5.7 6835/8439=89...(27) Violated in 14 structures by 0.64 A. Peak 8442 from cnoeabs.peaks (8.54, 3.00, 38.47 ppm; 4.27 A): 2 out of 6 assignments used, quality = 1.00: H ILE 67 + HB2 ASN 68 OK 98 100 100 98 4.5-5.8 6893/3.8=67, 9743=42...(11) H ILE 67 + HB3 ASN 68 OK 84 100 85 99 4.3-6.4 6893/3.8=67, 6922/4.4=41...(12) H ILE 28 - HB2 ASN 68 far 0 87 0 - 8.5-11.2 H ILE 28 - HB3 ASN 68 far 0 87 0 - 8.9-10.5 H SER 9 - HB3 ASN 68 far 0 65 0 - 9.3-11.0 H SER 9 - HB2 ASN 68 far 0 65 0 - 9.4-11.4 Violated in 13 structures by 0.12 A. Peak 8443 from cnoeabs.peaks (0.91, 3.00, 38.47 ppm; 3.57 A): 4 out of 10 assignments used, quality = 1.00: QG1 VAL 69 + HB3 ASN 68 OK 95 96 100 99 3.3-4.1 2.1/8444=54, 9804=46...(18) QG1 VAL 69 + HB2 ASN 68 OK 95 96 100 99 2.8-4.8 9804=46, 2188/4.4=42...(17) QG2 ILE 67 + HB2 ASN 68 OK 52 99 55 96 4.8-5.4 8436/3.0=50, 2115/3.8=44...(11) QG2 ILE 67 + HB3 ASN 68 OK 24 99 25 95 5.0-5.4 8436/3.0=50, 2115/3.8=44...(11) QG1 VAL 103 - HB2 ASN 68 far 0 63 0 - 8.4-12.5 QG2 VAL 103 - HB3 ASN 68 far 0 98 0 - 8.7-9.9 QG1 VAL 103 - HB3 ASN 68 far 0 63 0 - 8.7-12.1 QG2 VAL 103 - HB2 ASN 68 far 0 98 0 - 8.9-10.2 HG3 LYS 52 - HB3 ASN 68 far 0 73 0 - 9.8-13.1 HG3 LYS 52 - HB2 ASN 68 far 0 73 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 8444 from cnoeabs.peaks (0.79, 3.00, 38.47 ppm; 4.13 A): 1 out of 14 assignments used, quality = 0.93: QG2 VAL 69 + HB3 ASN 68 OK 93 98 95 100 4.5-5.7 2182/4.4=52, 9773/3.5=46...(21) QG2 VAL 69 - HB2 ASN 68 far 15 98 15 - 4.4-6.2 QD1 ILE 67 - HB3 ASN 68 far 0 99 0 - 5.9-7.4 QD1 ILE 67 - HB2 ASN 68 far 0 99 0 - 6.0-7.0 QD2 LEU 36 - HB2 ASN 68 far 0 100 0 - 7.4-10.2 QD2 LEU 36 - HB3 ASN 68 far 0 100 0 - 7.4-9.3 HB3 LEU 55 - HB3 ASN 68 far 0 90 0 - 8.2-11.0 QD1 ILE 11 - HB3 ASN 68 far 0 85 0 - 8.4-9.7 HB3 LEU 55 - HB2 ASN 68 far 0 90 0 - 8.4-11.1 QD1 ILE 11 - HB2 ASN 68 far 0 85 0 - 8.5-10.5 QG2 ILE 28 - HB3 ASN 68 far 0 99 0 - 8.8-10.4 QG2 ILE 28 - HB2 ASN 68 far 0 99 0 - 8.8-11.1 QD1 ILE 23 - HB3 ASN 68 far 0 63 0 - 9.9-10.7 QD1 ILE 23 - HB2 ASN 68 far 0 63 0 - 9.9-11.4 Violated in 20 structures by 0.70 A. Peak 8445 from cnoeabs.peaks (2.64, 3.00, 38.47 ppm; 4.56 A): 1 out of 6 assignments used, quality = 0.49: HB3 ASP 65 + HB3 ASN 68 OK 49 99 60 83 5.7-8.6 4.0/9779=36...(7) HG3 GLN 72 - HB3 ASN 68 poor 20 99 20 - 5.0-6.7 HB3 PHE 10 - HB3 ASN 68 poor 19 96 30 66 5.7-7.2 8718/9804=34...(5) HG3 GLN 72 - HB2 ASN 68 far 15 99 15 - 5.2-6.6 HB3 PHE 10 - HB2 ASN 68 far 10 96 10 - 5.2-8.5 HB3 ASP 65 - HB2 ASN 68 far 5 99 5 - 6.0-7.6 Violated in 20 structures by 1.70 A. Peak 8449 from cnoeabs.peaks (1.52, 0.78, 22.09 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 73 + QG2 VAL 69 OK 99 100 100 99 3.6-3.9 2327/9799=48...(19) HG LEU 12 - QG2 VAL 69 far 0 100 0 - 5.4-6.3 HB3 LYS 58 - QG2 VAL 69 far 0 79 0 - 8.6-9.9 Violated in 20 structures by 0.23 A. Peak 8450 from cnoeabs.peaks (0.45, 0.78, 22.09 ppm; 2.63 A): 3 out of 4 assignments used, quality = 0.99: QD1 LEU 55 + QG2 VAL 69 OK 89 96 100 93 1.8-2.1 8451/2.1=47...(30) QD1 LEU 70 + QG2 VAL 69 OK 80 85 100 94 3.3-3.7 2.1/11285=34...(27) QD2 LEU 51 + QG2 VAL 69 OK 65 77 100 84 1.8-3.0 9401=37, 9410/8577=20...(24) HB2 LYS 52 - QG2 VAL 69 far 0 84 0 - 4.5-6.5 Violated in 0 structures by 0.00 A. Peak 8451 from cnoeabs.peaks (0.43, 0.89, 22.09 ppm; 2.84 A): 1 out of 2 assignments used, quality = 0.91: QD1 LEU 55 + QG1 VAL 69 OK 91 100 100 91 2.5-3.1 10472/2.1=40, 8348=28...(21) QD1 LEU 70 - QG1 VAL 69 far 0 99 0 - 4.6-5.5 Violated in 13 structures by 0.11 A. Peak 8452 from cnoeabs.peaks (2.65, 0.89, 22.09 ppm; 3.29 A): 2 out of 4 assignments used, quality = 1.00: HB3 PHE 10 + QG1 VAL 69 OK 99 100 100 100 2.1-2.6 8718=77, 1.8/8453=67...(20) HG3 GLN 72 + QG1 VAL 69 OK 82 91 95 95 4.4-5.4 3.5/9798=38...(14) HB3 ASP 65 - QG1 VAL 69 far 0 100 0 - 5.5-6.5 HB2 PHE 40 - QG1 VAL 69 far 0 99 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 8453 from cnoeabs.peaks (2.81, 0.89, 22.09 ppm; 3.43 A): 1 out of 4 assignments used, quality = 0.97: HB2 PHE 10 + QG1 VAL 69 OK 97 98 100 99 2.3-2.7 1.8/8718=67, 3.0/9803=49...(21) HD2 ARG 66 - QG1 VAL 69 far 0 98 0 - 6.2-7.6 HE3 LYS 52 - QG1 VAL 69 far 0 100 0 - 7.9-10.6 HB2 TRP 48 - QG1 VAL 69 far 0 87 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 8454 from cnoeabs.peaks (3.46, 0.89, 22.09 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.98: HA ARG 66 + QG1 VAL 69 OK 98 100 100 98 2.3-3.3 8419=74, 2175/2.1=50...(11) HA LEU 51 - QG1 VAL 69 far 0 98 0 - 6.3-8.1 HA GLN 49 - QG1 VAL 69 far 0 100 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 8455 from cnoeabs.peaks (3.46, 0.78, 22.09 ppm; 3.59 A): 2 out of 3 assignments used, quality = 0.99: HA ARG 66 + QG2 VAL 69 OK 99 100 100 99 2.3-3.3 8454/2.1=73, 2175/2.1=58...(21) HA LEU 51 + QG2 VAL 69 OK 42 97 50 87 4.5-6.0 3.9/11169=52...(16) HA GLN 49 - QG2 VAL 69 far 0 100 0 - 6.9-8.2 Violated in 0 structures by 0.00 A. Peak 8456 from cnoeabs.peaks (2.62, 3.86, 65.82 ppm; 4.54 A): 2 out of 5 assignments used, quality = 0.98: HG3 GLN 72 + HA VAL 69 OK 97 97 100 100 2.3-3.7 9873=97, 1.8/9872=83...(19) HB3 PHE 10 + HA VAL 69 OK 34 57 60 99 5.5-6.3 ~8453=53, 8718/2189=47...(20) HG3 GLU 75 - HA VAL 69 far 0 75 0 - 7.7-10.3 HE2 LYS 13 - HA VAL 69 far 0 87 0 - 9.3-12.7 HB3 ASP 65 - HA VAL 69 far 0 71 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 8459 from cnoeabs.peaks (7.04, 0.89, 22.09 ppm; 3.28 A): 2 out of 7 assignments used, quality = 1.00: QD PHE 10 + QG1 VAL 69 OK 98 100 100 98 3.2-3.9 2.5/8453=56, 2.5/8718=52...(24) HD21 ASN 68 + QG1 VAL 69 OK 80 97 85 97 2.1-6.3 1.7/8448=33...(19) HE22 GLN 72 - QG1 VAL 69 far 5 92 5 - 4.2-5.3 QE PHE 40 - QG1 VAL 69 far 0 85 0 - 7.0-8.5 H LYS 58 - QG1 VAL 69 far 0 77 0 - 9.4-10.0 HH2 TRP 48 - QG1 VAL 69 far 0 65 0 - 9.4-10.7 QE PHE 99 - QG1 VAL 69 far 0 99 0 - 9.5-11.1 Violated in 2 structures by 0.02 A. Peak 8460 from cnoeabs.peaks (6.96, 0.78, 22.09 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.75: HE21 GLN 72 + QG2 VAL 69 OK 75 100 75 100 5.0-6.0 9798/2.1=86, 9885=76...(12) HZ3 TRP 48 - QG2 VAL 69 far 0 94 0 - 8.0-9.3 H ALA 57 - QG2 VAL 69 far 0 91 0 - 8.2-8.5 H ILE 61 - QG2 VAL 69 far 0 96 0 - 9.2-10.1 Violated in 20 structures by 1.42 A. Peak 8461 from cnoeabs.peaks (8.94, 0.78, 22.09 ppm; 4.21 A): 2 out of 3 assignments used, quality = 1.00: H ASN 71 + QG2 VAL 69 OK 100 100 100 100 4.0-4.2 6959/2187=70...(18) H ILE 11 + QG2 VAL 69 OK 77 81 100 96 4.7-5.7 3.6/9802=45, 4.6/9806=43...(13) H ALA 24 - QG2 VAL 69 far 0 92 0 - 6.1-7.2 Violated in 0 structures by 0.00 A. Peak 8462 from cnoeabs.peaks (6.95, 3.86, 65.82 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 72 + HA VAL 69 OK 100 100 100 100 2.5-3.7 9874=100, 1.7/9876=96...(15) Violated in 0 structures by 0.00 A. Peak 8463 from cnoeabs.peaks (3.57, -0.14, 20.06 ppm; 4.14 A): 2 out of 4 assignments used, quality = 1.00: HA ILE 67 + QD2 LEU 70 OK 100 100 100 100 3.6-4.9 2098/3.1=68...(19) HA TRP 48 + QD2 LEU 70 OK 98 98 100 100 3.0-4.2 9320/9410=60, 9328=57...(20) HA THR 74 - QD2 LEU 70 far 0 87 0 - 6.1-7.0 HA GLU 56 - QD2 LEU 70 far 0 87 0 - 6.9-8.1 Violated in 0 structures by 0.00 A. Peak 8464 from cnoeabs.peaks (3.15, -0.14, 20.06 ppm; 3.34 A): 1 out of 4 assignments used, quality = 1.00: HA LYS 52 + QD2 LEU 70 OK 100 100 100 100 2.0-3.2 8330=84, 3.0/8327=50...(31) HB3 ASP 46 - QD2 LEU 70 far 0 98 0 - 7.2-9.7 HB3 TRP 42 - QD2 LEU 70 far 0 97 0 - 8.8-11.0 HB2 TRP 42 - QD2 LEU 70 far 0 97 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 8466 from cnoeabs.peaks (0.48, 3.95, 57.67 ppm; 4.06 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 51 + HA LEU 70 OK 99 100 100 100 2.6-4.3 10425=87, 9410/2231=78...(12) HB2 LYS 52 - HA LEU 70 far 0 99 0 - 5.6-7.8 HG12 ILE 77 - HA LEU 70 far 0 96 0 - 7.3-9.1 QG2 VAL 14 - HA LEU 70 far 0 94 0 - 7.3-8.1 Violated in 2 structures by 0.02 A. Peak 8467 from cnoeabs.peaks (0.80, 1.95, 40.19 ppm; 4.02 A): 3 out of 12 assignments used, quality = 1.00: QD1 ILE 67 + HB3 LEU 70 OK 95 100 95 100 3.2-5.7 2133/2098=64, 8432=55...(23) QG2 VAL 69 + HB3 LEU 70 OK 87 87 100 100 3.4-4.0 9799/2.9=57, 8577/3.1=55...(22) QG2 ILE 90 + HB ILE 90 OK 39 39 100 100 2.1-2.1 2.1=100 HG2 LYS 52 - HB3 LEU 70 poor 20 99 20 - 5.2-7.8 QD2 LEU 17 - HB ILE 90 far 0 22 0 - 5.8-13.6 HB3 LEU 55 - HB3 LEU 70 far 0 70 0 - 6.8-8.8 QD1 LEU 17 - HB ILE 90 far 0 29 0 - 7.6-14.8 QG2 VAL 102 - HB3 LEU 70 far 0 65 0 - 8.5-9.5 QD2 LEU 36 - HB3 LEU 70 far 0 98 0 - 8.6-10.0 QG2 VAL 102 - HB ILE 90 far 0 26 0 - 8.8-16.3 QG2 ILE 23 - HB3 LEU 70 far 0 100 0 - 9.1-9.6 QG2 ILE 23 - HB ILE 90 far 0 49 0 - 9.9-15.9 Violated in 0 structures by 0.00 A. Peak 8468 from cnoeabs.peaks (0.84, -0.14, 20.06 ppm; 3.25 A): 4 out of 8 assignments used, quality = 0.99: QD1 LEU 51 + QD2 LEU 70 OK 83 94 90 99 1.9-4.9 2.1/9410=70, 2.1/9409=45...(22) QD1 LEU 12 + QD2 LEU 70 OK 75 100 100 76 3.8-4.5 229/8496=22, 10428=17...(15) QG2 VAL 25 + QD2 LEU 70 OK 72 99 95 76 3.5-5.1 1480/9410=17, 10428=15...(18) QD1 ILE 67 + QD2 LEU 70 OK 40 61 75 87 3.8-6.9 8471/2.1=26, ~9754=25...(20) QG2 ILE 23 - QD2 LEU 70 far 0 65 0 - 6.1-6.8 QG2 VAL 102 - QD2 LEU 70 far 0 100 0 - 7.2-8.1 QG2 ILE 11 - QD2 LEU 70 far 0 98 0 - 8.1-9.4 QG1 VAL 103 - QD2 LEU 70 far 0 73 0 - 8.3-11.0 Violated in 2 structures by 0.01 A. Peak 8469 from cnoeabs.peaks (1.11, -0.14, 20.06 ppm; 3.28 A): 3 out of 7 assignments used, quality = 1.00: HB2 LEU 51 + QD2 LEU 70 OK 97 100 100 98 2.0-4.3 3.1/9410=53, 3.0/9409=39...(25) HG LEU 51 + QD2 LEU 70 OK 89 100 90 99 1.8-4.9 2.1/9410=71, 9409=52...(23) HG3 ARG 66 + QD2 LEU 70 OK 25 91 30 91 4.2-7.1 9712/2.1=24...(23) QD1 LEU 36 - QD2 LEU 70 far 0 59 0 - 8.0-9.1 HG3 LYS 13 - QD2 LEU 70 far 0 61 0 - 9.5-11.7 HG2 LYS 13 - QD2 LEU 70 far 0 61 0 - 9.5-11.4 QG2 THR 8 - QD2 LEU 70 far 0 82 0 - 9.6-11.5 Violated in 1 structures by 0.01 A. Peak 8470 from cnoeabs.peaks (1.29, 0.42, 25.38 ppm; 3.70 A): 3 out of 10 assignments used, quality = 1.00: HG2 ARG 66 + QD1 LEU 70 OK 98 100 100 98 3.4-4.8 9710=49, 1.8/9712=35...(20) HG2 ARG 66 + QD1 LEU 55 OK 84 84 100 100 3.9-4.4 9710=50, 1.8/9712=46...(42) HG12 ILE 67 + QD1 LEU 70 OK 57 61 95 97 3.9-5.3 2.1/8429=46, 9754=36...(19) HB ILE 61 - QD1 LEU 55 poor 16 80 20 - 4.9-6.0 HG12 ILE 67 - QD1 LEU 55 far 0 46 0 - 6.2-7.5 HG2 LYS 58 - QD1 LEU 55 far 0 84 0 - 6.5-8.4 HG12 ILE 28 - QD1 LEU 55 far 0 77 0 - 7.2-9.4 HB ILE 61 - QD1 LEU 70 far 0 98 0 - 7.2-8.8 HG2 LYS 58 - QD1 LEU 70 far 0 100 0 - 8.7-11.4 HB2 LYS 13 - QD1 LEU 55 far 0 70 0 - 8.7-10.3 Violated in 3 structures by 0.00 A. Peak 8471 from cnoeabs.peaks (0.83, 0.42, 25.38 ppm; 2.80 A): 3 out of 18 assignments used, quality = 0.90: QG2 VAL 25 + QD1 LEU 55 OK 70 80 100 88 1.9-2.9 8071/2.1=42, ~8150=18...(24) QD1 ILE 67 + QD1 LEU 70 OK 57 71 95 84 1.8-4.8 2.1/9754=25, 8429=24...(16) QD1 LEU 51 + QD1 LEU 55 OK 22 69 45 71 1.9-5.7 8071/2.1=16...(21) QD1 LEU 51 - QD1 LEU 70 poor 17 88 25 77 3.7-6.8 ~9410=25, ~9409=19...(13) QD1 ILE 67 - QD1 LEU 55 far 3 54 5 - 4.3-6.1 QD1 LEU 12 - QD1 LEU 55 far 0 81 0 - 4.6-5.7 QG2 VAL 25 - QD1 LEU 70 far 0 98 0 - 4.9-6.4 QD1 LEU 12 - QD1 LEU 70 far 0 98 0 - 5.7-6.7 QG2 ILE 11 - QD1 LEU 55 far 0 76 0 - 6.9-7.7 QG1 VAL 103 - QD1 LEU 55 far 0 47 0 - 7.4-10.0 QG2 VAL 6 - QD1 LEU 55 far 0 85 0 - 7.7-13.0 QG2 ILE 23 - QD1 LEU 55 far 0 57 0 - 7.8-8.8 QG1 VAL 6 - QD1 LEU 55 far 0 83 0 - 7.9-11.7 QG2 VAL 102 - QD1 LEU 55 far 0 84 0 - 8.1-9.0 QG2 ILE 23 - QD1 LEU 70 far 0 75 0 - 8.3-8.9 QG2 VAL 102 - QD1 LEU 70 far 0 100 0 - 8.6-9.6 QG2 ILE 11 - QD1 LEU 70 far 0 95 0 - 9.4-9.8 QG1 VAL 103 - QD1 LEU 70 far 0 63 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 8476 from cnoeabs.peaks (0.62, 2.28, 29.27 ppm; 3.75 A): 1 out of 8 assignments used, quality = 0.99: QD2 LEU 12 + HB3 GLN 72 OK 99 99 100 100 1.9-4.1 9880/3.0=52, 8076=51...(31) QD2 LEU 12 - HB2 GLU 75 poor 17 85 20 - 5.0-7.1 QD2 LEU 12 - HB3 GLU 75 far 0 85 0 - 5.3-7.1 QD1 ILE 77 - HB2 GLU 75 far 0 58 0 - 6.8-8.1 QD1 ILE 77 - HB3 GLN 72 far 0 73 0 - 6.9-8.9 QD1 ILE 77 - HB3 GLU 75 far 0 58 0 - 6.9-8.2 QD1 LEU 83 - HB3 GLU 75 far 0 80 0 - 8.6-9.9 QD1 LEU 83 - HB2 GLU 75 far 0 80 0 - 8.6-10.2 Violated in 18 structures by 0.23 A. Peak 8478 from cnoeabs.peaks (6.69, 1.52, 17.64 ppm; 3.27 A): 1 out of 1 assignment used, quality = 0.99: HD1 TRP 48 + QB ALA 73 OK 99 99 100 99 1.8-2.2 9323=78, 2.6/9345=55...(16) Violated in 0 structures by 0.00 A. Peak 8482 from cnoeabs.peaks (6.73, 0.96, 21.66 ppm; 2.95 A): 1 out of 10 assignments used, quality = 0.94: HD22 ASN 78 + QG2 THR 74 OK 94 96 100 97 1.9-3.0 8473=81, 1.7/8515=58...(11) HD1 TRP 48 - QG2 THR 74 far 0 81 0 - 4.5-5.6 HD1 TRP 48 - QG1 VAL 76 far 0 67 0 - 5.1-7.7 HD22 ASN 78 - QG1 VAL 76 far 0 84 0 - 7.0-8.7 HE21 GLN 49 - QG2 THR 74 far 0 94 0 - 7.7-11.1 HE21 GLN 89 - QG1 VAL 76 far 0 89 0 - 7.9-15.7 HE21 GLN 89 - QG1 VAL 14 far 0 53 0 - 8.0-15.5 HD1 TRP 48 - QG1 VAL 14 far 0 37 0 - 8.1-9.6 HE21 GLN 86 - QG1 VAL 76 far 0 62 0 - 8.9-11.4 HE21 GLN 86 - QG1 VAL 14 far 0 34 0 - 9.5-11.6 Violated in 4 structures by 0.00 A. Peak 8483 from cnoeabs.peaks (7.68, 0.96, 21.66 ppm; 3.54 A): 3 out of 14 assignments used, quality = 0.93: QD PHE 79 + QG1 VAL 76 OK 77 90 90 95 3.1-6.2 9920/3.2=40...(19) HE3 TRP 16 + QG1 VAL 14 OK 44 54 100 82 2.2-4.9 4.8/8833=28, 8839=27...(9) HE3 TRP 16 + QG1 VAL 76 OK 43 90 65 73 4.2-6.6 2.5/9915=44, 8839=20...(11) QD PHE 79 - QG1 VAL 14 far 3 53 5 - 4.8-7.4 H GLU 94 - QG1 VAL 14 far 0 29 0 - 7.2-11.3 QD PHE 79 - QG2 THR 74 far 0 100 0 - 7.8-8.7 H LYS 84 - QG1 VAL 76 far 0 73 0 - 8.5-10.6 H VAL 69 - QG1 VAL 76 far 0 90 0 - 8.6-11.0 H TYR 39 - QG1 VAL 14 far 0 36 0 - 8.7-10.5 H GLU 94 - QG1 VAL 76 far 0 53 0 - 8.7-12.5 H LYS 84 - QG1 VAL 14 far 0 41 0 - 8.9-10.9 H LEU 51 - QG1 VAL 76 far 0 85 0 - 9.3-11.2 H VAL 69 - QG2 THR 74 far 0 100 0 - 9.8-10.1 H LEU 51 - QG2 THR 74 far 0 98 0 - 9.9-10.6 Violated in 3 structures by 0.05 A. Peak 8486 from cnoeabs.peaks (8.37, 4.23, 68.56 ppm; 4.72 A): 2 out of 2 assignments used, quality = 0.99: H ALA 73 + HB THR 74 OK 97 97 100 100 4.8-5.0 7036/7047=83...(10) H ILE 77 + HB THR 74 OK 73 92 100 79 5.6-6.2 2337/3.0=36, 7093/2.1=33...(6) Violated in 1 structures by 0.00 A. Peak 8489 from cnoeabs.peaks (0.82, 3.81, 55.20 ppm; 3.56 A): 3 out of 8 assignments used, quality = 1.00: QG2 VAL 102 + HA ALA 73 OK 93 96 100 97 3.2-4.4 10711=59, 10212/8078=58...(16) QG2 ILE 23 + HA ALA 73 OK 90 92 100 98 3.3-3.8 8912=60, 3.3/8919=43...(19) QD1 LEU 12 + HA ALA 73 OK 88 88 100 100 2.4-3.4 2.1/8078=78, 8069=76...(24) QD1 LEU 51 - HA ALA 73 far 0 70 0 - 5.2-7.3 QG2 VAL 25 - HA ALA 73 far 0 87 0 - 5.8-9.0 QG2 ILE 11 - HA ALA 73 far 0 81 0 - 8.1-9.1 HG2 LYS 52 - HA ALA 73 far 0 77 0 - 9.1-11.9 QD1 ILE 67 - HA ALA 73 far 0 90 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 8490 from cnoeabs.peaks (0.61, 3.81, 55.20 ppm; 3.16 A): 2 out of 3 assignments used, quality = 0.99: QD2 LEU 12 + HA ALA 73 OK 96 96 100 100 1.9-2.2 8078=96, 2.1/8069=50...(28) QD1 ILE 77 + HA ALA 73 OK 68 84 100 81 3.5-4.3 10788/2.1=34, 9978=30...(12) QD1 LEU 83 - HA ALA 73 far 0 99 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 8491 from cnoeabs.peaks (0.49, 3.81, 55.20 ppm; 4.45 A): 3 out of 3 assignments used, quality = 1.00: QG2 VAL 14 + HA ALA 73 OK 97 99 100 99 3.7-4.3 9955/9903=53...(13) HG12 ILE 77 + HA ALA 73 OK 97 99 100 98 3.3-5.5 2.1/9978=74, ~10788=40...(10) QD2 LEU 51 + HA ALA 73 OK 93 96 100 96 4.4-5.1 10424=59, 8495/2.1=47...(11) Violated in 0 structures by 0.00 A. Peak 8492 from cnoeabs.peaks (0.82, 1.52, 17.64 ppm; 2.90 A): 4 out of 10 assignments used, quality = 0.99: QD1 LEU 12 + QB ALA 73 OK 89 91 100 98 1.7-1.8 229=40, 8069/2.1=37...(34) QG2 ILE 23 + QB ALA 73 OK 80 90 100 90 3.0-3.5 8931=45, 3.3/8057=32...(18) QG2 VAL 102 + QB ALA 73 OK 35 97 45 80 4.1-5.2 10711/2.1=32...(16) QD1 LEU 51 + QB ALA 73 OK 29 73 60 67 2.9-4.8 2.1/8495=31, ~10424=15...(13) QG2 VAL 25 - QB ALA 73 poor 13 90 45 33 3.9-6.5 8468/8496=8, 227/205=6...(10) HG2 LYS 52 - QB ALA 73 far 0 73 0 - 5.5-7.9 QD1 ILE 67 - QB ALA 73 far 0 87 0 - 6.8-8.9 QG2 ILE 11 - QB ALA 73 far 0 84 0 - 7.1-7.9 QD2 LEU 36 - QB ALA 73 far 0 68 0 - 7.7-8.4 QD1 LEU 17 - QB ALA 73 far 0 99 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 8493 from cnoeabs.peaks (0.77, 1.52, 17.64 ppm; 2.82 A): 3 out of 9 assignments used, quality = 1.00: QD1 ILE 23 + QB ALA 73 OK 96 98 100 97 1.9-2.4 8057=73, 8919/2.1=31...(20) QG2 VAL 69 + QB ALA 73 OK 92 98 100 95 3.6-3.9 8449=50, 9799/2327=29...(18) QG2 ILE 23 + QB ALA 73 OK 54 63 100 85 3.0-3.5 3.3/8057=30, 8931=29...(21) HG2 LYS 52 - QB ALA 73 far 0 82 0 - 5.5-7.9 QD1 ILE 67 - QB ALA 73 far 0 68 0 - 6.8-8.9 QD2 LEU 36 - QB ALA 73 far 0 87 0 - 7.7-8.4 HB3 LEU 55 - QB ALA 73 far 0 100 0 - 8.4-9.4 QD1 ILE 11 - QB ALA 73 far 0 100 0 - 8.8-9.2 QG2 ILE 90 - QB ALA 73 far 0 96 0 - 9.4-17.0 Violated in 0 structures by 0.00 A. Peak 8494 from cnoeabs.peaks (0.61, 1.52, 17.64 ppm; 3.11 A): 2 out of 3 assignments used, quality = 0.99: QD2 LEU 12 + QB ALA 73 OK 92 92 100 100 2.0-2.5 8078/2.1=57, 237=46...(36) QD1 ILE 77 + QB ALA 73 OK 84 90 100 94 2.2-3.0 10788=54, 8506/8478=31...(16) QD1 LEU 83 - QB ALA 73 far 0 100 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 8495 from cnoeabs.peaks (0.48, 1.52, 17.64 ppm; 3.06 A): 3 out of 5 assignments used, quality = 0.98: QD2 LEU 51 + QB ALA 73 OK 94 100 100 94 2.3-3.0 11169/8449=42...(17) QG2 VAL 14 + QB ALA 73 OK 60 84 95 75 3.9-4.6 8090=28, 8140/8931=13...(17) HG12 ILE 77 + QB ALA 73 OK 20 87 30 79 3.3-5.0 2.1/10788=38, ~9978=21...(13) HB2 LYS 52 - QB ALA 73 far 0 100 0 - 6.7-8.5 QD2 LEU 15 - QB ALA 73 far 0 68 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 8496 from cnoeabs.peaks (-0.14, 1.52, 17.64 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 70 + QB ALA 73 OK 100 100 100 100 3.1-3.8 2231/2327=65...(16) Violated in 1 structures by 0.00 A. Peak 8497 from cnoeabs.peaks (0.59, 3.54, 66.69 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.99: QD1 ILE 77 + HA THR 74 OK 99 100 100 99 2.9-3.6 3.2/2338=53, 8507=51...(16) QD1 LEU 83 - HA VAL 76 far 0 77 0 - 5.7-7.1 QD1 ILE 77 - HA VAL 76 far 0 84 0 - 6.2-6.6 QD2 LEU 83 - HA VAL 76 far 0 67 0 - 6.8-8.0 Violated in 0 structures by 0.00 A. Peak 8498 from cnoeabs.peaks (1.52, 3.54, 66.69 ppm; 3.81 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 73 + HA THR 74 OK 100 100 100 100 3.6-3.8 7045/3.0=66, 4.4=64...(15) QB ALA 73 - HA VAL 76 far 0 84 0 - 6.3-6.7 HG LEU 12 - HA VAL 76 far 0 84 0 - 7.7-8.5 HG LEU 12 - HA THR 74 far 0 100 0 - 8.7-9.1 HB3 LEU 83 - HA VAL 76 far 0 55 0 - 9.0-10.9 Violated in 3 structures by 0.00 A. Peak 8499 from cnoeabs.peaks (1.51, 4.23, 68.56 ppm; 4.99 A): 1 out of 3 assignments used, quality = 0.93: QB ALA 73 + HB THR 74 OK 93 93 100 100 4.5-4.8 3.6/7047=85, 8498/3.0=73...(12) HB3 LEU 51 - HB THR 74 far 0 90 0 - 9.6-10.9 HG LEU 12 - HB THR 74 far 0 90 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 8500 from cnoeabs.peaks (0.70, 0.94, 21.61 ppm; 2.98 A): 1 out of 2 assignments used, quality = 0.79: QG2 VAL 21 + QG1 VAL 76 OK 79 100 95 84 3.0-4.7 8121=52, 11149/10929=31...(9) QG2 VAL 21 - QG2 THR 74 far 0 89 0 - 8.1-9.1 Violated in 20 structures by 0.45 A. Peak 8501 from cnoeabs.peaks (9.51, 1.52, 17.64 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 48 + QB ALA 73 OK 100 100 100 100 2.5-3.5 9345=95, 2.6/8478=75...(20) Violated in 0 structures by 0.00 A. Peak 8502 from cnoeabs.peaks (9.51, 3.54, 66.69 ppm; 4.60 A): 1 out of 2 assignments used, quality = 1.00: HE1 TRP 48 + HA THR 74 OK 100 100 100 100 3.7-4.6 2.6/9914=83, 9307/3.0=82...(15) HE1 TRP 48 - HA VAL 76 far 0 84 0 - 9.7-10.5 Violated in 1 structures by 0.00 A. Peak 8503 from cnoeabs.peaks (0.86, 0.29, 21.33 ppm; 2.85 A): 4 out of 24 assignments used, quality = 0.97: QG2 VAL 102 + QG2 VAL 76 OK 87 88 100 99 1.7-1.8 2.1/8505=71, 10211=68...(21) QG2 VAL 25 + QD2 LEU 55 OK 51 57 100 90 1.7-3.4 8071=57, 2.1/8150=18...(17) QG1 VAL 69 + QD2 LEU 55 OK 32 41 100 78 3.4-4.3 8451/2.1=47, ~10472=22...(12) QD1 LEU 51 + QD2 LEU 55 OK 22 62 50 69 2.1-6.2 8071=22, 2.1/9955=13...(17) QD1 LEU 12 - QG2 VAL 76 far 5 96 5 - 3.9-5.1 HD2 LYS 98 - QG2 VAL 76 far 0 100 0 - 4.7-7.7 QD1 LEU 12 - QD2 LEU 55 far 0 56 0 - 5.2-6.4 QG2 VAL 103 - QG2 VAL 76 far 0 71 0 - 6.1-7.2 QG1 VAL 103 - QG2 VAL 76 far 0 99 0 - 6.1-7.5 QG2 VAL 25 - QG2 VAL 76 far 0 96 0 - 6.6-9.6 QG2 ILE 11 - QG2 VAL 76 far 0 99 0 - 6.7-7.7 QD1 LEU 51 - QG2 VAL 76 far 0 100 0 - 7.1-8.7 QG1 VAL 69 - QG2 VAL 76 far 0 77 0 - 7.1-8.0 QG2 VAL 103 - QD2 LEU 55 far 0 38 0 - 7.3-9.2 QG2 ILE 11 - QD2 LEU 55 far 0 60 0 - 7.3-7.9 QG1 VAL 103 - QD2 LEU 55 far 0 61 0 - 7.4-9.9 QG2 VAL 6 - QD2 LEU 55 far 0 48 0 - 7.5-11.7 QG2 ILE 67 - QD2 LEU 55 far 0 32 0 - 7.5-8.6 QG1 VAL 6 - QD2 LEU 55 far 0 54 0 - 8.2-11.0 QG2 VAL 102 - QD2 LEU 55 far 0 49 0 - 9.0-10.1 QG2 ILE 67 - QG2 VAL 76 far 0 61 0 - 9.1-10.1 QD1 LEU 17 - QG2 VAL 76 far 0 84 0 - 9.4-11.0 QD1 LEU 109 - QD2 LEU 55 far 0 52 0 - 9.4-19.7 HG LEU 15 - QG2 VAL 76 far 0 91 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 8504 from cnoeabs.peaks (0.63, 0.29, 21.33 ppm; 3.12 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 12 + QG2 VAL 76 OK 100 100 100 100 2.0-3.1 8072=100, 10212/10211=47...(22) QD1 ILE 90 - QG2 VAL 76 far 0 84 0 - 5.0-12.7 QD1 LEU 83 - QG2 VAL 76 far 0 71 0 - 5.8-7.2 QD2 LEU 12 - QD2 LEU 55 far 0 62 0 - 7.2-7.9 Violated in 0 structures by 0.00 A. Peak 8505 from cnoeabs.peaks (0.22, 0.29, 21.33 ppm; 2.40 A): 1 out of 5 assignments used, quality = 0.79: QG1 VAL 102 + QG2 VAL 76 OK 79 100 100 79 1.9-2.5 2.1/10211=37...(18) HG2 LYS 98 - QG2 VAL 76 far 0 75 0 - 4.6-8.6 QB ALA 24 - QD2 LEU 55 far 0 51 0 - 5.8-6.9 QB ALA 24 - QG2 VAL 76 far 0 90 0 - 7.4-8.3 QG1 VAL 102 - QD2 LEU 55 far 0 62 0 - 8.5-9.1 Violated in 1 structures by 0.01 A. Peak 8506 from cnoeabs.peaks (6.70, 0.58, 13.39 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: HD1 TRP 48 + QD1 ILE 77 OK 100 100 100 100 2.4-3.5 9324=82, 3.9/8509=50...(12) Violated in 0 structures by 0.00 A. Peak 8507 from cnoeabs.peaks (3.56, 0.58, 13.39 ppm; 3.47 A): 2 out of 5 assignments used, quality = 1.00: HA THR 74 + QD1 ILE 77 OK 97 98 100 99 2.9-3.6 8497=85, 2338/3.2=47...(16) HA TRP 48 + QD1 ILE 77 OK 87 88 100 98 3.1-4.2 9319=58, 3.0/8509=50...(15) HA VAL 76 - QD1 ILE 77 far 0 61 0 - 6.2-6.6 HD2 PRO 43 - QD1 ILE 77 far 0 79 0 - 7.3-9.2 HA ILE 67 - QD1 ILE 77 far 0 100 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 8508 from cnoeabs.peaks (3.16, 0.58, 13.39 ppm; 4.09 A): 2 out of 4 assignments used, quality = 0.98: HB2 TRP 42 + QD1 ILE 77 OK 85 99 100 86 3.9-5.4 4.2/9968=37...(9) HB3 TRP 42 + QD1 ILE 77 OK 85 99 100 86 3.6-5.1 4.2/9968=37...(9) HB3 ASP 46 - QD1 ILE 77 far 0 100 0 - 6.0-7.8 HA LYS 52 - QD1 ILE 77 far 0 100 0 - 8.5-9.8 Violated in 13 structures by 0.13 A. Peak 8509 from cnoeabs.peaks (2.78, 0.58, 13.39 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.99: HB2 TRP 48 + QD1 ILE 77 OK 99 100 100 99 2.6-4.7 9321=72, 1.8/9322=55...(12) HE3 LYS 52 - QD1 ILE 77 far 0 87 0 - 7.6-10.0 HG2 GLN 81 - QD1 ILE 77 far 0 100 0 - 7.7-10.5 HE3 LYS 84 - QD1 ILE 77 far 0 94 0 - 9.4-12.6 Violated in 11 structures by 0.19 A. Peak 8511 from cnoeabs.peaks (0.31, 3.40, 66.01 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 21 + HA ILE 77 OK 100 100 100 100 2.7-3.4 8118=90, 2.1/8870=48...(16) QG2 VAL 76 - HA ILE 77 far 0 98 0 - 5.3-5.4 Violated in 0 structures by 0.00 A. Peak 8512 from cnoeabs.peaks (0.77, 0.58, 13.39 ppm; 2.77 A): 2 out of 7 assignments used, quality = 0.96: QD1 ILE 23 + QD1 ILE 77 OK 90 94 100 96 1.8-2.3 8546=54, 8303/10789=28...(22) QG2 ILE 23 + QD1 ILE 77 OK 62 75 100 83 2.3-3.0 3.3/8546=23, 3.2/8513=19...(20) QG2 VAL 69 - QD1 ILE 77 far 0 100 0 - 6.3-7.0 HG2 LYS 52 - QD1 ILE 77 far 0 91 0 - 6.7-9.0 QG2 ILE 90 - QD1 ILE 77 far 0 99 0 - 8.9-15.8 QD1 ILE 67 - QD1 ILE 77 far 0 79 0 - 9.1-11.2 QD2 LEU 36 - QD1 ILE 77 far 0 94 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 8513 from cnoeabs.peaks (1.73, 0.58, 13.39 ppm; 4.72 A): 1 out of 3 assignments used, quality = 0.99: HG12 ILE 23 + QD1 ILE 77 OK 99 100 100 99 3.7-4.5 2.1/8512=59...(18) HB VAL 25 - QD1 ILE 77 far 0 93 0 - 8.0-9.7 HG LEU 55 - QD1 ILE 77 far 0 95 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 8516 from cnoeabs.peaks (-0.34, 4.38, 55.64 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.78: QG2 ILE 77 + HA ASN 78 OK 78 97 100 81 3.3-3.6 9981=56, ~2437=17...(8) Violated in 0 structures by 0.00 A. Peak 8517 from cnoeabs.peaks (6.95, 3.79, 40.05 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.93: HZ PHE 99 + HB2 PHE 79 OK 93 93 100 100 2.3-4.5 9992/1.8=77, 10849=73...(18) H LEU 17 - HB2 PHE 79 far 0 79 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 8518 from cnoeabs.peaks (2.14, 1.31, 17.65 ppm; 3.66 A): 2 out of 3 assignments used, quality = 1.00: HG2 GLU 94 + QB ALA 93 OK 99 100 100 99 3.2-3.9 10113=72, 1.8/10116=65...(8) HB3 GLU 94 + QB ALA 93 OK 69 99 70 99 4.3-5.4 9474=61, 3.0/10095=55...(8) HG12 ILE 90 - QB ALA 93 far 10 100 10 - 4.0-10.5 Violated in 5 structures by 0.02 A. Peak 8520 from cnoeabs.peaks (7.42, 3.87, 58.54 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: H GLY 97 + HA GLU 94 OK 100 100 100 100 3.3-4.1 10140=100...(3) HE22 GLN 89 - HA GLU 94 far 0 99 0 - 6.7-18.6 HZ3 TRP 16 - HA GLU 94 far 0 93 0 - 9.2-13.5 Violated in 0 structures by 0.00 A. Peak 8521 from cnoeabs.peaks (7.30, 3.47, 55.19 ppm; 3.61 A): 3 out of 5 assignments used, quality = 0.95: QE PHE 104 + HA ALA 95 OK 72 98 95 78 3.9-9.2 ~10131=29, ~11120=25...(9) QD PHE 99 + HA ALA 95 OK 62 100 75 82 3.9-10.8 10856/2.1=38...(8) QE PHE 79 + HA ALA 95 OK 51 100 60 86 3.7-12.3 10685/8522=46...(11) HE22 GLN 86 - HA ALA 95 far 0 82 0 - 8.5-18.3 HE3 TRP 80 - HA ALA 95 far 0 100 0 - 9.8-21.0 Violated in 14 structures by 0.42 A. Peak 8522 from cnoeabs.peaks (0.66, 3.47, 55.19 ppm; 3.71 A): 1 out of 3 assignments used, quality = 0.48: QD1 ILE 90 + HA ALA 95 OK 48 100 50 97 2.0-9.8 10124/2.1=65, 10681=64...(15) QG2 VAL 21 - HA ALA 95 far 0 71 0 - 8.1-14.3 QD2 LEU 12 - HA ALA 95 far 0 65 0 - 9.0-13.9 Violated in 12 structures by 1.89 A. Peak 8523 from cnoeabs.peaks (1.32, 3.47, 55.19 ppm; 4.25 A): 1 out of 4 assignments used, quality = 0.94: HB3 LYS 98 + HA ALA 95 OK 94 99 95 100 2.0-9.4 10154=96, 1.8/10152=66...(8) QB ALA 93 - HA ALA 95 far 0 99 0 - 6.4-6.8 HG LEU 83 - HA ALA 95 far 0 75 0 - 7.4-16.7 HG3 LYS 88 - HA ALA 95 far 0 100 0 - 8.3-16.0 Violated in 1 structures by 0.26 A. Peak 8526 from cnoeabs.peaks (0.62, 0.23, 22.37 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 12 + QG1 VAL 102 OK 100 100 100 100 1.8-1.9 8073=97, 10212/2.1=82...(32) QD1 ILE 77 - QG1 VAL 102 far 0 68 0 - 5.8-6.5 QD1 LEU 83 - QG1 VAL 102 far 0 93 0 - 7.2-8.8 Violated in 0 structures by 0.00 A. Peak 8527 from cnoeabs.peaks (0.50, 0.23, 22.37 ppm; 3.29 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 14 + QG1 VAL 102 OK 100 100 100 100 1.7-2.2 8095=99, 10303/2.1=61...(25) QD2 LEU 51 - QG1 VAL 102 far 0 84 0 - 5.0-6.3 HG12 ILE 77 - QG1 VAL 102 far 0 100 0 - 5.4-7.1 HG3 LYS 98 - QG1 VAL 102 far 0 81 0 - 7.7-9.5 Violated in 0 structures by 0.00 A. Peak 8528 from cnoeabs.peaks (1.14, 0.23, 22.37 ppm; 4.40 A): 3 out of 7 assignments used, quality = 1.00: HB VAL 14 + QG1 VAL 102 OK 98 98 100 100 2.1-3.0 2.1/8095=96...(14) HG2 LYS 13 + QG1 VAL 102 OK 80 98 100 82 4.9-5.5 5.0/10219=36...(12) HG3 LYS 13 + QG1 VAL 102 OK 23 98 30 78 5.1-6.6 5.0/10219=36, ~11266=15...(12) HD3 LYS 98 - QG1 VAL 102 far 0 90 0 - 6.8-9.9 HB2 LYS 98 - QG1 VAL 102 far 0 99 0 - 7.2-9.1 HG LEU 51 - QG1 VAL 102 far 0 85 0 - 7.6-9.5 HB2 LEU 51 - QG1 VAL 102 far 0 73 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 8529 from cnoeabs.peaks (0.22, 0.23, 22.37 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 102 + QG1 VAL 102 OK 99 99 - 100 Peak 8530 from cnoeabs.peaks (8.64, 4.39, 61.97 ppm; 3.34 A): 1 out of 2 assignments used, quality = 0.91: H PHE 104 + HA VAL 103 OK 91 94 100 97 2.2-2.3 3.6=83, 10235/3.2=29...(10) H GLY 106 - HA VAL 103 far 0 92 0 - 7.4-9.4 Violated in 0 structures by 0.00 A. Peak 8531 from cnoeabs.peaks (8.55, 1.87, 32.73 ppm; 3.80 A): 1 out of 2 assignments used, quality = 0.77: H VAL 14 + HB VAL 103 OK 77 100 80 97 4.2-5.7 10234/2.1=57...(11) H ILE 28 - HB VAL 103 far 0 73 0 - 9.6-11.0 Violated in 20 structures by 0.91 A. Peak 8535 from cnoeabs.peaks (0.12, 3.81, 64.55 ppm; 4.24 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 15 + HB3 SER 105 OK 98 100 100 99 2.0-5.1 2.1/10251=51...(16) QD1 LEU 15 + HB2 SER 105 OK 93 100 95 98 2.3-6.0 2.1/10251=42, 8830=36...(14) QB ALA 22 - HB3 SER 105 far 0 100 0 - 6.0-7.5 QB ALA 22 - HB2 SER 105 far 0 100 0 - 6.6-8.5 Violated in 5 structures by 0.06 A. Peak 8537 from cnoeabs.peaks (6.36, 1.15, 23.43 ppm; 4.80 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 39 - HG3 LYS 13 poor 19 100 25 76 3.2-10.7 10739/3.0=46...(5) QE TYR 39 - HG2 LYS 13 poor 19 100 25 76 4.7-11.1 10739/3.0=46...(5) Violated in 17 structures by 3.08 A. Peak 8538 from cnoeabs.peaks (0.86, 1.15, 23.43 ppm; 3.13 A): 4 out of 20 assignments used, quality = 1.00: QG1 VAL 103 + HG2 LYS 13 OK 98 100 100 98 1.9-4.6 8806/3.9=26, 10715=25...(31) QG1 VAL 103 + HG3 LYS 13 OK 73 100 75 98 1.9-5.8 8806/3.9=26, 8801/3.9=25...(30) QG2 VAL 103 + HG2 LYS 13 OK 72 75 100 96 1.9-4.5 2.1/8539=24, 10719=21...(31) QG2 VAL 103 + HG3 LYS 13 OK 36 75 50 96 3.3-5.7 10719/1.8=22...(29) QG2 ILE 11 - HG2 LYS 13 far 5 98 5 - 4.6-5.2 QG2 ILE 11 - HG3 LYS 13 far 0 98 0 - 4.9-6.5 QG2 VAL 25 - HG3 LYS 13 far 0 95 0 - 5.0-7.9 QG2 VAL 25 - HG2 LYS 13 far 0 95 0 - 5.0-6.8 QD1 LEU 12 - HG2 LYS 13 far 0 94 0 - 5.2-6.8 QD1 LEU 12 - HG3 LYS 13 far 0 94 0 - 5.2-7.0 HG LEU 15 - HG3 LYS 13 far 0 88 0 - 5.7-10.6 QD1 LEU 109 - HG3 LYS 13 far 0 88 0 - 6.2-16.1 QD1 LEU 51 - HG3 LYS 13 far 0 100 0 - 6.5-8.8 QG1 VAL 69 - HG2 LYS 13 far 0 81 0 - 6.7-8.1 QD1 LEU 51 - HG2 LYS 13 far 0 100 0 - 6.8-8.9 QG1 VAL 69 - HG3 LYS 13 far 0 81 0 - 6.8-9.1 QD1 LEU 109 - HG2 LYS 13 far 0 88 0 - 7.0-16.6 QG2 VAL 102 - HG2 LYS 13 far 0 85 0 - 7.0-7.7 HG LEU 15 - HG2 LYS 13 far 0 88 0 - 7.3-10.4 QG2 VAL 102 - HG3 LYS 13 far 0 85 0 - 7.4-8.9 Violated in 5 structures by 0.02 A. Peak 8539 from cnoeabs.peaks (1.88, 1.15, 23.43 ppm; 3.89 A): 2 out of 9 assignments used, quality = 1.00: HB VAL 103 + HG2 LYS 13 OK 99 99 100 100 2.0-4.1 8586=49, 10228/3.9=43...(29) HB VAL 103 + HG3 LYS 13 OK 89 99 90 100 2.2-5.5 8586=47, 10228/3.9=43...(26) HB3 LEU 12 - HG2 LYS 13 far 0 96 0 - 5.7-6.8 HB3 LEU 12 - HG3 LYS 13 far 0 96 0 - 6.1-7.9 HG3 PRO 35 - HG3 LYS 13 far 0 88 0 - 8.5-11.4 HB3 GLN 96 - HG3 LYS 13 far 0 100 0 - 9.0-17.8 HB3 GLN 96 - HG2 LYS 13 far 0 100 0 - 9.4-16.5 HG3 PRO 35 - HG2 LYS 13 far 0 88 0 - 9.7-11.1 HB VAL 76 - HG2 LYS 13 far 0 73 0 - 9.9-10.8 Violated in 5 structures by 0.01 A. Peak 8540 from cnoeabs.peaks (0.19, 1.15, 23.43 ppm; 3.86 A): 3 out of 4 assignments used, quality = 1.00: QB ALA 24 + HG3 LYS 13 OK 98 100 100 98 2.0-4.9 8802/3.9=41, 8807/3.9=37...(18) QB ALA 24 + HG2 LYS 13 OK 98 100 100 98 3.2-4.9 8802/3.9=41, 8807/3.9=37...(17) QG1 VAL 102 + HG2 LYS 13 OK 43 70 85 73 4.9-5.5 10219/5.0=19, 8528=18...(13) QG1 VAL 102 - HG3 LYS 13 far 3 70 5 - 5.1-6.6 Violated in 2 structures by 0.00 A. Peak 8541 from cnoeabs.peaks (7.31, 2.36, 42.84 ppm; 4.76 A): 1 out of 3 assignments used, quality = 0.99: H ASN 20 + HB3 LEU 17 OK 99 100 100 100 2.6-4.6 8115/1.8=94...(8) HE3 TRP 80 - HB3 LEU 17 far 0 100 0 - 6.3-10.1 QE PHE 104 - HB3 LEU 17 far 0 100 0 - 8.4-12.5 Violated in 0 structures by 0.00 A. Peak 8542 from cnoeabs.peaks (2.41, 2.74, 41.20 ppm; 3.39 A): 3 out of 8 assignments used, quality = 0.98: HG3 GLN 19 + HB3 ASP 18 OK 82 95 100 87 2.2-4.8 8544=37, 3.0/8847=31...(10) HG2 GLN 19 + HB3 ASP 18 OK 75 97 90 86 2.2-5.0 3.0/8847=31, 1.8/8544=30...(9) HG2 GLN 19 + HB2 ASP 18 OK 45 97 60 78 3.9-6.7 ~8847=22, 8544/1.8=21...(9) HG3 GLN 19 - HB2 ASP 18 poor 19 95 20 - 3.9-6.4 HB3 ASN 20 - HB3 ASP 18 far 0 65 0 - 5.5-8.4 HB3 ASN 20 - HB2 ASP 18 far 0 65 0 - 5.8-9.1 HB2 PHE 41 - HB2 ASP 18 far 0 82 0 - 8.5-13.7 HB2 PHE 41 - HB3 ASP 18 far 0 82 0 - 9.0-13.5 Violated in 3 structures by 0.01 A. Peak 8544 from cnoeabs.peaks (2.74, 2.39, 33.69 ppm; 3.58 A): 3 out of 4 assignments used, quality = 0.98: HB3 ASP 18 + HG3 GLN 19 OK 91 100 100 91 2.2-4.8 8542=38, 8847/3.0=36...(11) HB3 ASP 18 + HG2 GLN 19 OK 68 75 100 90 2.2-5.0 8847/3.0=36, 8542=35...(9) HB2 ASP 18 + HG2 GLN 19 OK 41 75 65 83 3.9-6.7 1.8/8542=27, ~8847=25...(9) HB2 ASP 18 - HG3 GLN 19 poor 20 100 20 - 3.9-6.4 Violated in 0 structures by 0.00 A. Peak 8545 from cnoeabs.peaks (1.85, 2.26, 29.89 ppm; 2.98 A): 1 out of 11 assignments used, quality = 0.89: HB3 GLN 86 + HB2 GLN 86 OK 89 89 100 100 1.8-1.8 1.8=100 HB2 LEU 17 - HB2 GLN 19 far 15 100 15 - 4.2-7.0 HB VAL 76 - HB3 GLU 75 far 0 77 0 - 4.5-6.2 HB VAL 76 - HB2 GLU 75 far 0 78 0 - 4.5-6.5 HB2 GLN 89 - HB2 GLN 86 far 0 100 0 - 7.6-10.4 HB3 ARG 44 - HB2 GLN 19 far 0 75 0 - 7.7-13.3 HB3 LEU 12 - HB2 GLU 75 far 0 77 0 - 7.9-10.4 HB2 GLU 110 - HB2 GLN 19 far 0 63 0 - 7.9-32.9 HB3 LEU 12 - HB3 GLU 75 far 0 77 0 - 8.3-10.5 HB2 GLN 89 - HB2 GLN 19 far 0 100 0 - 8.7-17.5 HB3 GLU 110 - HB2 GLN 19 far 0 85 0 - 9.1-31.2 Violated in 0 structures by 0.00 A. Peak 8546 from cnoeabs.peaks (0.60, 0.75, 13.70 ppm; 2.69 A): 2 out of 5 assignments used, quality = 0.97: QD1 ILE 77 + QD1 ILE 23 OK 93 96 100 96 1.8-2.3 8512=49, 10789/8303=30...(24) QD2 LEU 12 + QD1 ILE 23 OK 63 82 100 76 3.5-4.1 8078/8919=19, 2.1/188=17...(19) QD2 LEU 12 - QD1 ILE 11 far 0 74 0 - 7.1-7.3 HB2 PRO 43 - QD1 ILE 23 far 0 95 0 - 8.4-9.9 QD1 LEU 83 - QD1 ILE 23 far 0 100 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 8547 from cnoeabs.peaks (9.29, 5.31, 52.61 ppm; 3.88 A): 1 out of 1 assignment used, quality = 0.96: H LEU 36 + HA ASP 26 OK 96 97 100 99 1.8-2.5 9152=85, 6447/9179=53...(12) Violated in 0 structures by 0.00 A. Peak 8549 from cnoeabs.peaks (5.05, 5.31, 52.61 ppm; 3.64 A): 2 out of 2 assignments used, quality = 1.00: HA PRO 35 + HA ASP 26 OK 99 100 100 99 2.9-3.7 10941=85, 2.3/9132=47...(11) HA GLN 27 + HA ASP 26 OK 91 93 100 98 4.4-4.4 2.9/6322=69, 9003=44...(24) Violated in 0 structures by 0.00 A. Peak 8551 from cnoeabs.peaks (1.04, 0.68, 12.63 ppm; 2.88 A): 2 out of 3 assignments used, quality = 1.00: HG12 ILE 11 + QD1 ILE 28 OK 98 99 100 99 1.8-2.6 1.8/8552=57, 8763=54...(23) QG2 THR 33 + QD1 ILE 28 OK 91 92 100 100 1.7-2.6 9104=70, 9105/2.1=48...(23) QG2 THR 37 - QD1 ILE 28 far 0 57 0 - 7.5-9.2 Violated in 0 structures by 0.00 A. Peak 8552 from cnoeabs.peaks (1.41, 0.68, 12.63 ppm; 3.21 A): 1 out of 6 assignments used, quality = 0.99: HG13 ILE 11 + QD1 ILE 28 OK 99 99 100 100 2.5-4.0 8764=71, 1.8/8763=60...(24) HB2 LYS 88 - QD1 ILE 90 poor 13 51 25 - 3.5-8.7 HG LEU 17 - QD1 ILE 90 far 0 41 0 - 6.9-13.4 HG3 LYS 84 - QD1 ILE 90 far 0 31 0 - 7.0-13.9 HG2 LYS 31 - QD1 ILE 28 far 0 99 0 - 7.4-11.0 QB ALA 64 - QD1 ILE 28 far 0 59 0 - 8.9-11.0 Violated in 13 structures by 0.17 A. Peak 8554 from cnoeabs.peaks (8.52, 0.72, 20.00 ppm; 4.14 A): 2 out of 2 assignments used, quality = 1.00: H ILE 28 + QG2 VAL 29 OK 99 100 100 99 4.0-4.4 6355/8195=64...(13) H SER 9 + QG2 VAL 29 OK 91 95 100 96 4.4-4.7 6062/8196=65...(10) Violated in 0 structures by 0.00 A. Peak 8556 from cnoeabs.peaks (8.51, 1.02, 21.57 ppm; 4.10 A): 2 out of 4 assignments used, quality = 0.99: H ILE 28 + QG2 THR 33 OK 98 98 100 100 3.8-5.1 3.0/8221=81...(17) H SER 9 + QG2 THR 33 OK 55 100 65 85 5.1-6.5 767/9105=32, 743/8221=32...(8) H VAL 14 - QG2 THR 33 far 0 63 0 - 9.2-10.9 H HIS 7 - QG2 THR 33 far 0 73 0 - 9.3-12.3 Violated in 7 structures by 0.21 A. Peak 8557 from cnoeabs.peaks (2.05, 3.65, 64.80 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.88: HG2 GLN 27 + HB3 SER 34 OK 88 88 100 100 1.8-4.7 8194/8188=67...(17) HG2 PRO 35 - HB3 SER 34 far 10 97 10 - 5.4-5.8 Violated in 11 structures by 0.24 A. Peak 8559 from cnoeabs.peaks (1.95, 1.57, 27.00 ppm; 4.77 A): 5 out of 11 assignments used, quality = 1.00: HB2 GLU 54 + HG LEU 36 OK 94 100 100 94 3.7-6.0 9192/8262=78...(11) HB2 GLN 27 + HG LEU 36 OK 93 93 100 100 4.0-5.8 ~8254=54, 1.8/11280=50...(26) HB3 GLN 27 + HG LEU 36 OK 90 90 100 100 4.2-5.9 ~8254=54, 1.8/11280=50...(26) HB VAL 69 + HG LEU 12 OK 42 42 100 100 4.7-5.4 ~11219=56, ~9814=53...(15) HB2 GLN 72 + HG LEU 12 OK 24 25 95 100 5.3-7.0 ~8476=70, ~9880=50...(24) HB3 GLU 101 - HG LEU 12 far 0 46 0 - 7.1-8.3 HB VAL 69 - HG LEU 36 far 0 96 0 - 7.7-9.4 HG2 PRO 100 - HG LEU 12 far 0 47 0 - 8.2-11.9 HB2 LYS 31 - HG LEU 109 far 0 46 0 - 9.0-31.2 HB3 LEU 70 - HG LEU 12 far 0 47 0 - 9.2-10.2 HG3 PRO 100 - HG LEU 12 far 0 47 0 - 9.3-13.3 Violated in 0 structures by 0.00 A. Peak 8560 from cnoeabs.peaks (2.87, 1.57, 27.00 ppm; 5.00 A): 1 out of 2 assignments used, quality = 1.00: HE2 LYS 58 + HG LEU 36 OK 100 100 100 100 2.4-4.6 8243/2.1=96, 9558/2.1=94...(20) HD3 ARG 66 - HG LEU 36 far 0 63 0 - 7.8-9.8 Violated in 0 structures by 0.00 A. Peak 8563 from cnoeabs.peaks (6.83, 3.86, 49.50 ppm; 4.70 A): 2 out of 3 assignments used, quality = 0.89: HD1 TRP 42 + HD3 PRO 43 OK 72 100 100 72 3.1-4.9 11130/1.8=37...(4) HZ2 TRP 80 + HD3 PRO 43 OK 60 95 65 98 2.7-7.6 4.3/9248=48...(8) HZ PHE 41 - HD3 PRO 43 far 5 100 5 - 4.5-13.2 Violated in 0 structures by 0.00 A. Peak 8564 from cnoeabs.peaks (8.54, 4.04, 58.78 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: H GLU 56 + HA GLU 54 OK 100 100 100 100 4.5-5.1 6715/3.6=77...(5) Violated in 19 structures by 0.27 A. Peak 8566 from cnoeabs.peaks (-0.13, 0.43, 25.67 ppm; 2.79 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 70 + QD1 LEU 55 OK 95 100 100 95 2.6-4.0 2236=47, 2.1/8350=27...(35) QD2 LEU 70 + QD1 LEU 70 OK 85 85 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 8571 from cnoeabs.peaks (6.88, 4.19, 51.92 ppm; 5.05 A): 1 out of 3 assignments used, quality = 1.00: H ASP 65 + HA ALA 62 OK 100 100 100 100 4.3-4.6 8386/2.1=100...(8) H TRP 60 - HA ALA 62 far 0 100 0 - 7.1-7.5 H TRP 60 - HA ALA 57 far 0 48 0 - 7.3-7.6 Violated in 0 structures by 0.00 A. Peak 8572 from cnoeabs.peaks (1.93, 4.19, 51.92 ppm; 4.31 A): 2 out of 6 assignments used, quality = 0.99: HB3 GLU 63 + HA ALA 62 OK 99 99 100 100 4.8-5.0 6823/6819=81...(10) HB2 GLU 56 + HA ALA 57 OK 40 41 100 97 4.4-5.7 6735/3.0=53, ~6736=48...(10) HG3 GLU 56 - HA ALA 57 far 3 27 10 - 4.4-6.7 HG3 GLU 56 - HA ALA 62 far 0 70 0 - 6.8-10.9 HB2 GLU 54 - HA ALA 57 far 0 37 0 - 7.7-8.1 HB2 GLU 56 - HA ALA 62 far 0 93 0 - 8.1-11.0 Violated in 4 structures by 0.04 A. Peak 8573 from cnoeabs.peaks (2.10, 4.19, 51.92 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: HB2 GLU 63 + HA ALA 62 OK 100 100 100 100 4.5-4.7 9672=85, 6822/6819=81...(9) Violated in 20 structures by 0.26 A. Peak 8577 from cnoeabs.peaks (-0.14, 0.78, 22.09 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 70 + QG2 VAL 69 OK 100 100 100 100 1.8-3.1 9410/11169=73...(38) Violated in 0 structures by 0.00 A. Peak 8578 from cnoeabs.peaks (2.69, 3.11, 36.95 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 87 + HB3 ASN 87 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 8580 from cnoeabs.peaks (2.29, 3.81, 55.20 ppm; 5.58 A): 4 out of 6 assignments used, quality = 1.00: HG2 GLN 72 + HA ALA 73 OK 100 100 100 100 3.8-6.6 9880/8078=91...(20) HB3 GLN 72 + HA ALA 73 OK 99 99 100 100 4.1-5.6 8476/8078=92, ~2292=75...(21) HB2 GLU 75 + HA ALA 73 OK 85 93 95 96 5.1-7.1 4.6/2325=65, 4.0/7055=29...(14) HB3 GLU 75 + HA ALA 73 OK 82 94 95 92 5.3-7.1 4.6/2325=65, 4.0/7055=29...(12) HG3 GLU 101 - HA ALA 73 far 0 100 0 - 8.5-9.9 HG2 GLU 101 - HA ALA 73 far 0 100 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 8583 from cnoeabs.peaks (5.10, 2.37, 32.06 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: HA PHE 99 + HB2 PRO 100 OK 100 100 100 100 5.0-5.6 2778/3.0=93, 2776/3.0=92...(13) Violated in 20 structures by 0.66 A. Peak 8585 from cnoeabs.peaks (7.30, 0.23, 22.37 ppm; 4.22 A): 2 out of 4 assignments used, quality = 1.00: QD PHE 99 + QG1 VAL 102 OK 100 100 100 100 3.8-4.8 10168/8505=70...(25) QE PHE 104 + QG1 VAL 102 OK 99 99 100 100 1.9-3.6 2.2/10828=52, ~10829=45...(22) QE PHE 79 - QG1 VAL 102 far 0 100 0 - 7.1-9.2 HE3 TRP 80 - QG1 VAL 102 far 0 100 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 8586 from cnoeabs.peaks (1.15, 1.87, 32.73 ppm; 3.93 A): 2 out of 4 assignments used, quality = 1.00: HG2 LYS 13 + HB VAL 103 OK 100 100 100 100 2.0-4.1 8539=52, 3.9/10228=44...(28) HG3 LYS 13 + HB VAL 103 OK 95 100 95 100 2.2-5.5 8539=47, 3.9/10228=44...(26) HB VAL 14 - HB VAL 103 far 0 81 0 - 5.6-7.5 HB2 LEU 12 - HB VAL 103 far 0 77 0 - 6.2-8.3 Violated in 4 structures by 0.00 A. Peak 8587 from cnoeabs.peaks (4.26, 0.90, 21.00 ppm; 3.81 A): 1 out of 13 assignments used, quality = 0.78: HA VAL 102 + QG2 VAL 103 OK 78 93 100 84 3.4-4.3 2876/3.9=46...(11) HA VAL 102 - QG1 VAL 103 poor 17 54 40 79 3.5-5.5 2876/3.9=46...(9) HA3 GLY 106 - QG1 VAL 103 far 5 46 10 - 5.2-9.1 HA LEU 109 - QG1 VAL 103 far 0 64 0 - 6.2-17.1 HA ILE 28 - QG2 VAL 103 far 0 99 0 - 6.3-8.2 HA ALA 24 - QG2 VAL 103 far 0 99 0 - 6.6-9.5 HA ALA 24 - QG1 VAL 103 far 0 62 0 - 6.6-9.3 HA ILE 28 - QG1 VAL 103 far 0 61 0 - 6.6-8.8 HA LEU 109 - QG2 VAL 103 far 0 100 0 - 7.5-17.6 HA3 GLY 106 - QG2 VAL 103 far 0 82 0 - 7.5-10.2 HA SER 38 - QG2 VAL 103 far 0 91 0 - 7.6-10.7 HA SER 38 - QG1 VAL 103 far 0 52 0 - 7.9-10.9 HA VAL 29 - QG2 VAL 103 far 0 84 0 - 10.0-11.9 Violated in 3 structures by 0.06 A. Peak 8588 from cnoeabs.peaks (8.63, 0.90, 21.00 ppm; 3.66 A): 2 out of 4 assignments used, quality = 0.98: H PHE 104 + QG2 VAL 103 OK 96 100 100 96 3.4-4.0 4.3=64, 8530/3.2=54...(12) H PHE 104 + QG1 VAL 103 OK 61 63 100 96 1.9-4.3 4.3=64, 8530/3.2=54...(14) H GLY 106 - QG1 VAL 103 poor 9 37 25 - 4.4-8.2 H GLY 106 - QG2 VAL 103 far 0 70 0 - 6.5-8.9 Violated in 1 structures by 0.00 A. Peak 8589 from cnoeabs.peaks (8.56, 3.81, 64.55 ppm; 4.32 A): 2 out of 2 assignments used, quality = 0.78: H VAL 14 + HB3 SER 105 OK 67 91 95 78 3.8-5.9 4.0/8953=47...(5) H VAL 14 + HB2 SER 105 OK 34 91 65 58 3.8-6.7 10248/3.9=41...(5) Violated in 11 structures by 0.16 A. Peak 8595 from cnoeabs.peaks (0.82, 2.21, 45.42 ppm; 4.31 A): 2 out of 6 assignments used, quality = 0.80: QD1 LEU 17 + HB2 ASN 20 OK 74 97 95 80 2.3-5.9 10300/6241=45...(7) QD2 LEU 17 + HB2 ASN 20 OK 25 91 40 68 4.2-7.8 8596/1.8=25, ~8596=24...(7) QG2 ILE 23 - HB2 ASN 20 far 0 93 0 - 7.2-9.3 HG LEU 15 - HB2 ASN 20 far 0 93 0 - 8.9-12.9 HB2 LYS 84 - HB2 ASN 20 far 0 96 0 - 9.1-11.4 QD1 LEU 51 - HB2 ASN 20 far 0 68 0 - 10.0-14.9 Violated in 8 structures by 0.19 A. Peak 8596 from cnoeabs.peaks (0.84, 2.45, 45.42 ppm; 5.01 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 17 + HB3 ASN 20 OK 96 100 100 96 2.0-5.4 8595/1.8=65...(10) QD2 LEU 17 + HB3 ASN 20 OK 78 100 90 88 4.0-7.6 ~8595=51, 8116/4.1=25...(10) QG2 ILE 23 - HB3 ASN 20 far 0 71 0 - 7.5-9.1 HG LEU 15 - HB3 ASN 20 far 0 100 0 - 8.4-11.5 HB2 LYS 84 - HB3 ASN 20 far 0 100 0 - 9.3-11.9 Violated in 1 structures by 0.02 A. Peak 8602 from cnoeabs.peaks (2.78, 2.78, 29.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 48 + HB2 TRP 48 OK 100 100 - 100 Peak 8603 from cnoeabs.peaks (2.78, 3.39, 29.31 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 48 + HB3 TRP 48 OK 100 100 100 100 1.8-1.8 1.8=100 HE3 LYS 52 - HB3 TRP 48 far 0 92 0 - 6.5-8.8 Violated in 0 structures by 0.00 A. Peak 8604 from cnoeabs.peaks (3.58, 3.39, 29.31 ppm; 3.77 A): 2 out of 3 assignments used, quality = 1.00: * HA TRP 48 + HB3 TRP 48 OK 100 100 100 100 2.4-3.0 3.0=100 HA THR 74 + HB3 TRP 48 OK 34 65 75 70 4.2-6.2 9914/3.9=29...(7) HA ILE 67 - HB3 TRP 48 far 0 94 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 8605 from cnoeabs.peaks (3.58, 3.58, 62.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TRP 48 + HA TRP 48 OK 100 100 - 100 Peak 8612 from cnoeabs.peaks (8.06, 8.05, 53.92 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 8616 from cnoeabs.peaks (9.74, 7.16, 127.26 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 16 + HD1 TRP 16 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 8620 from cnoeabs.peaks (3.39, 3.39, 29.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 48 + HB3 TRP 48 OK 100 100 - 100 Peak 8621 from cnoeabs.peaks (3.39, 2.78, 29.31 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TRP 48 + HB2 TRP 48 OK 100 100 100 100 1.8-1.8 1.8=100 HA ILE 77 - HB2 TRP 48 far 0 100 0 - 7.2-9.9 HB3 PHE 40 - HB2 TRP 48 far 0 100 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 8622 from cnoeabs.peaks (3.58, 2.78, 29.31 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: * HA TRP 48 + HB2 TRP 48 OK 100 100 100 100 2.5-3.0 3.0=100 HA THR 74 - HB2 TRP 48 poor 16 65 25 - 4.5-6.4 HA ILE 67 - HB2 TRP 48 far 0 94 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 8624 from cnoeabs.peaks (3.41, 3.58, 62.67 ppm; 3.33 A): 1 out of 3 assignments used, quality = 0.96: HB3 TRP 48 + HA TRP 48 OK 96 96 100 100 2.4-3.0 3.0=100 HB3 PHE 40 - HA TRP 48 far 0 98 0 - 6.2-7.7 HA ILE 77 - HA TRP 48 far 0 99 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 8625 from cnoeabs.peaks (2.79, 3.58, 62.67 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: HB2 TRP 48 + HA TRP 48 OK 100 100 100 100 2.5-3.0 3.0=100 HE3 LYS 52 - HA TRP 48 far 0 95 0 - 6.1-8.2 HD2 ARG 66 - HA TRP 48 far 0 99 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 8626 from cnoeabs.peaks (6.70, 2.78, 29.31 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: HD1 TRP 48 + HB2 TRP 48 OK 100 100 100 100 2.7-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 8627 from cnoeabs.peaks (7.30, 2.78, 29.31 ppm; 4.78 A): 2 out of 4 assignments used, quality = 0.92: HE3 TRP 48 + HB2 TRP 48 OK 82 82 100 100 2.4-4.1 4.2=100 HZ2 TRP 48 + HB2 TRP 48 OK 53 91 75 78 6.1-6.5 6.5=40, 2.5/9334=23...(6) HZ3 TRP 42 - HB2 TRP 48 poor 10 63 70 22 4.6-6.8 9969/8509=21 HH2 TRP 42 - HB2 TRP 48 far 9 88 10 - 6.0-8.6 Violated in 0 structures by 0.00 A. Peak 8628 from cnoeabs.peaks (7.58, 2.78, 29.31 ppm; 4.99 A): 1 out of 3 assignments used, quality = 0.99: H GLN 49 + HB2 TRP 48 OK 99 99 100 100 2.2-3.9 4.6=100 HD21 ASN 78 - HB2 TRP 48 far 0 96 0 - 8.5-10.6 H ARG 44 - HB2 TRP 48 far 0 97 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 8629 from cnoeabs.peaks (8.42, 2.78, 29.31 ppm; 4.22 A): 1 out of 4 assignments used, quality = 1.00: H TRP 48 + HB2 TRP 48 OK 100 100 100 100 2.3-2.8 4.0=100 H ALA 73 - HB2 TRP 48 far 0 57 0 - 7.1-8.7 H ASP 53 - HB2 TRP 48 far 0 65 0 - 7.4-9.0 H ASN 78 - HB2 TRP 48 far 0 73 0 - 7.4-10.2 Violated in 0 structures by 0.00 A. Peak 8630 from cnoeabs.peaks (6.70, 3.39, 29.31 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 48 + HB3 TRP 48 OK 100 100 100 100 2.6-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 8631 from cnoeabs.peaks (7.28, 3.39, 29.31 ppm; 4.55 A): 1 out of 4 assignments used, quality = 0.99: * HE3 TRP 48 + HB3 TRP 48 OK 99 99 100 100 2.4-4.2 4.2=100 HH2 TRP 42 - HB3 TRP 48 far 10 100 10 - 5.5-8.6 HZ2 TRP 48 - HB3 TRP 48 far 0 63 0 - 6.1-6.5 HE3 TRP 80 - HB3 TRP 48 far 0 94 0 - 9.5-15.9 Violated in 0 structures by 0.00 A. Peak 8632 from cnoeabs.peaks (7.57, 3.39, 29.31 ppm; 4.72 A): 1 out of 4 assignments used, quality = 1.00: H GLN 49 + HB3 TRP 48 OK 100 100 100 100 2.3-4.0 4.6=100 H GLU 75 - HB3 TRP 48 far 0 75 0 - 7.3-9.4 HD21 ASN 78 - HB3 TRP 48 far 0 100 0 - 8.7-10.7 H ARG 44 - HB3 TRP 48 far 0 77 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 8633 from cnoeabs.peaks (8.42, 3.39, 29.31 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: H TRP 48 + HB3 TRP 48 OK 100 100 100 100 2.3-2.8 4.0=100 H ALA 73 - HB3 TRP 48 far 0 65 0 - 6.7-8.8 H ASP 53 - HB3 TRP 48 far 0 73 0 - 7.1-9.3 H ASN 78 - HB3 TRP 48 far 0 65 0 - 7.2-10.0 Violated in 0 structures by 0.00 A. Peak 8634 from cnoeabs.peaks (9.51, 6.70, 125.35 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 48 + HD1 TRP 48 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 8635 from cnoeabs.peaks (3.39, 6.70, 125.35 ppm; 5.39 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TRP 48 + HD1 TRP 48 OK 100 100 100 100 2.6-3.9 3.9=100 HA ILE 77 - HD1 TRP 48 far 0 100 0 - 7.1-8.0 HB3 PHE 40 - HD1 TRP 48 far 0 100 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 8636 from cnoeabs.peaks (2.78, 6.70, 125.35 ppm; 5.10 A): 2 out of 2 assignments used, quality = 1.00: * HB2 TRP 48 + HD1 TRP 48 OK 100 100 100 100 2.7-3.9 3.9=100 HE3 LYS 52 + HD1 TRP 48 OK 27 92 35 83 5.9-8.9 9418/9329=41...(6) Violated in 0 structures by 0.00 A. Peak 8640 from cnoeabs.peaks (9.51, 7.32, 114.28 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 48 + HZ2 TRP 48 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 8641 from cnoeabs.peaks (10.44, 7.19, 127.30 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 60 + HD1 TRP 60 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 8645 from cnoeabs.peaks (3.57, 7.30, 120.80 ppm; 4.42 A): 2 out of 5 assignments used, quality = 1.00: * HB3 TRP 60 + HE3 TRP 60 OK 100 100 100 100 2.5-2.7 4.2=100 HA TRP 48 + HE3 TRP 48 OK 49 50 100 98 4.3-4.9 4.7=81, 3.6/9352=58...(8) HA THR 74 - HE3 TRP 48 far 0 38 0 - 6.4-7.7 HA ILE 67 - HE3 TRP 48 far 0 51 0 - 8.8-10.3 HA GLU 56 - HE3 TRP 60 far 0 84 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 8649 from cnoeabs.peaks (10.44, 7.46, 114.23 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 60 + HZ2 TRP 60 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 8650 from cnoeabs.peaks (9.86, 9.85, 82.91 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 8651 from cnoeabs.peaks (3.80, 9.42, 79.62 ppm; 4.73 A): 0 out of 0 assignments used, quality = 0.00: Peak 8652 from cnoeabs.peaks (3.78, 7.68, 119.93 ppm; 6.00 A): 3 out of 8 assignments used, quality = 1.00: * HB3 TRP 16 + HE3 TRP 16 OK 100 100 100 100 2.5-4.2 4.2=100 HA TRP 80 + HE3 TRP 16 OK 98 100 100 99 5.0-6.9 10008/4.3=89, ~10275=46...(8) HB2 PHE 79 + HE3 TRP 16 OK 25 98 30 86 7.1-11.0 11049/4.3=60, ~5534=30...(6) HA LYS 84 - HE3 TRP 16 far 4 82 5 - 7.3-11.8 HB3 SER 105 - HE3 TRP 16 far 3 69 5 - 7.4-10.9 HB2 SER 105 - HE3 TRP 16 far 0 71 0 - 7.6-12.0 HA ALA 73 - HE3 TRP 16 far 0 71 0 - 9.4-12.4 HA LYS 98 - HE3 TRP 16 far 0 71 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 8653 from cnoeabs.peaks (3.13, 7.68, 119.93 ppm; 6.00 A): 1 out of 3 assignments used, quality = 1.00: * HB2 TRP 16 + HE3 TRP 16 OK 100 100 100 100 2.7-4.2 4.2=100 HB3 PHE 99 - HE3 TRP 16 far 0 95 0 - 8.3-11.7 HB3 TRP 42 - HE3 TRP 16 far 0 71 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 8654 from cnoeabs.peaks (3.39, 7.27, 120.40 ppm; 4.79 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TRP 48 + HE3 TRP 48 OK 100 100 100 100 2.4-4.2 4.2=100 HB3 PHE 40 - HE3 TRP 48 far 0 100 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 8655 from cnoeabs.peaks (2.78, 7.27, 120.40 ppm; 5.40 A): 2 out of 5 assignments used, quality = 1.00: * HB2 TRP 48 + HE3 TRP 48 OK 100 100 100 100 2.4-4.1 4.2=100 HE3 LYS 52 + HE3 TRP 48 OK 92 92 100 100 4.3-5.6 9444/2.5=89, ~9440=76...(16) HB2 PHE 10 - HE3 TRP 60 far 0 27 0 - 8.4-10.0 HD2 ARG 66 - HE3 TRP 60 far 0 48 0 - 8.5-11.6 HD2 ARG 66 - HE3 TRP 48 far 0 98 0 - 9.3-13.0 Violated in 0 structures by 0.00 A. Peak 8656 from cnoeabs.peaks (2.95, 7.30, 120.80 ppm; 5.63 A): 2 out of 2 assignments used, quality = 0.99: * HB2 TRP 60 + HE3 TRP 60 OK 98 98 100 100 4.1-4.2 4.2=100 HE2 LYS 52 + HE3 TRP 48 OK 51 51 100 100 3.3-4.5 9440/2.5=98, 9439/4.3=83...(16) Violated in 0 structures by 0.00 A. Peak 8659 from cnoeabs.peaks (0.84, 4.19, 69.34 ppm; 4.14 A): 2 out of 2 assignments used, quality = 1.00: QG1 VAL 6 + HB THR 5 OK 98 100 100 98 4.2-5.4 8660/33=84, 4.0/40=50...(6) QG2 VAL 6 + HB THR 5 OK 86 100 95 91 4.4-5.9 4.0/40=50, ~8660=43...(6) Violated in 19 structures by 0.03 A. Peak 8660 from cnoeabs.peaks (0.85, 4.33, 61.50 ppm; 3.21 A): 1 out of 2 assignments used, quality = 0.80: QG1 VAL 6 + HA THR 5 OK 80 100 95 84 3.4-5.4 4.0/6027=39, 2.1/8661=37...(7) QG2 VAL 6 - HA THR 5 far 5 99 5 - 3.3-5.5 Violated in 20 structures by 0.30 A. Peak 8661 from cnoeabs.peaks (1.99, 4.33, 61.50 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: HB VAL 6 + HA THR 5 OK 100 100 100 100 4.4-4.5 2.1/8660=95...(6) Violated in 20 structures by 0.07 A. Peak 8666 from cnoeabs.peaks (1.11, 4.10, 61.82 ppm; 4.57 A): 2 out of 2 assignments used, quality = 0.87: QG2 THR 5 + HA VAL 6 OK 83 84 100 99 4.8-5.3 3.2/8669=64, ~40=46...(9) QG2 THR 8 + HA VAL 6 OK 25 87 35 83 5.7-6.7 8673/3.2=45, 8690/3.2=30...(7) Violated in 20 structures by 0.16 A. Peak 8667 from cnoeabs.peaks (3.03, 4.10, 61.82 ppm; 4.65 A): 1 out of 1 assignment used, quality = 0.94: HB3 HIS 7 + HA VAL 6 OK 94 98 100 96 4.1-4.6 1.8/8668=61, 3.0/8670=59...(7) Violated in 0 structures by 0.00 A. Peak 8668 from cnoeabs.peaks (3.10, 4.10, 61.82 ppm; 5.37 A): 1 out of 1 assignment used, quality = 0.99: HB2 HIS 7 + HA VAL 6 OK 99 100 100 100 4.6-5.4 1.8/8667=94, 3.0/8670=76...(7) Violated in 1 structures by 0.00 A. Peak 8669 from cnoeabs.peaks (4.33, 4.10, 61.82 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: HA THR 5 + HA VAL 6 OK 100 100 100 100 4.4-4.6 6027/3.0=90, 8660/3.2=81...(8) HA ALA 3 - HA VAL 6 far 0 100 0 - 7.6-10.9 HA LYS 31 - HA VAL 6 far 0 90 0 - 9.3-14.7 Violated in 18 structures by 0.04 A. Peak 8670 from cnoeabs.peaks (4.69, 4.10, 61.82 ppm; 4.96 A): 1 out of 1 assignment used, quality = 0.99: HA HIS 7 + HA VAL 6 OK 99 100 100 99 4.4-5.3 3.0/8667=72, 3.0/8668=60...(9) Violated in 3 structures by 0.05 A. Peak 8673 from cnoeabs.peaks (1.09, 0.84, 20.73 ppm; 3.11 A): 2 out of 10 assignments used, quality = 0.84: QG2 THR 8 + QG2 VAL 6 OK 75 100 90 84 2.7-5.1 9061/11211=38, 8690=36...(12) QG2 THR 8 + QG1 VAL 6 OK 36 100 50 72 3.0-5.4 8690=29, 8690/2.1=29...(9) HG12 ILE 11 - QG1 VAL 103 poor 14 36 40 - 4.3-6.3 HB VAL 14 - QG1 VAL 103 far 0 37 0 - 5.3-7.2 HG LEU 51 - QG1 VAL 103 far 0 53 0 - 7.7-12.5 QG2 THR 8 - QG1 VAL 103 far 0 70 0 - 8.9-10.6 HB2 LEU 51 - QG1 VAL 103 far 0 61 0 - 9.0-12.5 HG12 ILE 11 - QG2 VAL 6 far 0 61 0 - 9.4-12.4 HD3 LYS 98 - QG1 VAL 103 far 0 50 0 - 9.6-13.5 HG12 ILE 11 - QG1 VAL 6 far 0 60 0 - 10.0-12.7 Violated in 16 structures by 0.14 A. Peak 8675 from cnoeabs.peaks (8.07, 4.68, 56.25 ppm; 3.01 A): 1 out of 1 assignment used, quality = 0.97: * H THR 8 + HA HIS 7 OK 97 100 100 97 2.3-3.0 6049=93, 6050/3.0=27...(7) Violated in 3 structures by 0.00 A. Peak 8676 from cnoeabs.peaks (8.48, 4.68, 56.25 ppm; 4.45 A): 2 out of 4 assignments used, quality = 0.99: * H HIS 7 + HA HIS 7 OK 99 99 100 100 2.3-2.9 3.0=100 H SER 9 + HA HIS 7 OK 46 91 75 67 5.6-6.0 4.6/8675=60, 77/3.0=12 H ALA 22 - HA TRP 16 poor 19 54 100 36 3.8-5.2 4.3/10988=32, 11195/8833=5 H ILE 28 - HA HIS 7 far 0 71 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 8677 from cnoeabs.peaks (6.96, 4.68, 56.25 ppm; 3.83 A): 2 out of 6 assignments used, quality = 0.96: * HD2 HIS 7 + HA HIS 7 OK 94 100 100 94 2.1-4.6 88/73=60, 4.6=59...(5) H LEU 17 + HA TRP 16 OK 38 38 100 100 2.1-2.2 3.6=100 QE PHE 41 - HA TRP 16 far 0 74 0 - 7.6-10.3 HD22 ASN 108 - HA TRP 16 far 0 74 0 - 7.9-21.0 HZ PHE 99 - HA TRP 16 far 0 52 0 - 8.7-12.8 HE22 GLN 19 - HA TRP 16 far 0 58 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 8678 from cnoeabs.peaks (0.84, 4.68, 56.25 ppm; 3.57 A): 2 out of 12 assignments used, quality = 0.96: QG2 VAL 6 + HA HIS 7 OK 81 100 95 85 3.6-5.6 3.2/8670=32, 8681/73=20...(12) QG1 VAL 6 + HA HIS 7 OK 80 100 95 85 3.4-5.1 3.2/8670=32, 8681/73=20...(11) QD2 LEU 17 - HA TRP 16 poor 19 75 25 - 4.3-5.6 QD1 LEU 17 - HA TRP 16 far 11 74 15 - 4.8-5.8 HG LEU 15 - HA TRP 16 far 0 75 0 - 5.1-6.7 QG2 ILE 23 - HA TRP 16 far 0 38 0 - 6.3-6.8 QD1 LEU 109 - HA TRP 16 far 0 75 0 - 7.6-17.4 QG2 VAL 102 - HA TRP 16 far 0 75 0 - 9.1-10.3 QG1 VAL 103 - HA TRP 16 far 0 52 0 - 9.4-12.4 QD1 LEU 12 - HA TRP 16 far 0 75 0 - 9.4-10.3 HB2 LYS 84 - HA TRP 16 far 0 75 0 - 9.5-13.2 HD2 LYS 98 - HA TRP 16 far 0 58 0 - 9.9-14.6 Violated in 16 structures by 0.10 A. Peak 8679 from cnoeabs.peaks (0.82, 3.10, 30.75 ppm; 4.70 A): 2 out of 2 assignments used, quality = 0.99: QG1 VAL 6 + HB2 HIS 7 OK 92 94 100 98 4.5-6.2 3.2/8668=52, ~8667=45...(10) QG2 VAL 6 + HB2 HIS 7 OK 91 98 95 98 3.5-6.3 3.2/8668=52, ~8667=45...(11) Violated in 1 structures by 0.00 A. Peak 8681 from cnoeabs.peaks (0.84, 3.04, 30.75 ppm; 4.60 A): 2 out of 2 assignments used, quality = 1.00: QG2 VAL 6 + HB3 HIS 7 OK 98 100 100 98 3.8-6.0 3.2/8667=60, 8678/73=42...(10) QG1 VAL 6 + HB3 HIS 7 OK 98 100 100 98 4.4-5.8 3.2/8667=60, 8678/73=42...(10) Violated in 2 structures by 0.00 A. Peak 8684 from cnoeabs.peaks (3.65, 4.59, 61.25 ppm; 4.44 A): 2 out of 4 assignments used, quality = 0.99: HB2 SER 9 + HA THR 8 OK 89 100 100 89 4.1-5.5 4.0/6060=73, ~10280=32...(6) HB3 SER 9 + HA THR 8 OK 89 100 100 89 4.9-5.6 4.0/6060=73, ~10280=32...(5) HA2 GLY 30 - HA THR 8 far 10 70 15 - 5.5-7.6 HB3 SER 34 - HA THR 8 far 0 100 0 - 7.0-8.3 Violated in 13 structures by 0.18 A. Peak 8686 from cnoeabs.peaks (5.01, 1.08, 21.11 ppm; 4.17 A): 1 out of 3 assignments used, quality = 0.95: HA GLN 27 + QG2 THR 8 OK 95 96 100 100 3.6-4.4 9015/8025=56...(14) HA SER 34 - QG2 THR 8 far 0 59 0 - 7.1-7.6 HA PRO 35 - QG2 THR 8 far 0 68 0 - 8.4-8.9 Violated in 4 structures by 0.03 A. Peak 8687 from cnoeabs.peaks (0.74, 4.59, 61.25 ppm; 3.79 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 29 + HA THR 8 OK 94 98 100 96 4.1-4.9 9061/102=57, 2.1/9072=45...(9) QG2 VAL 29 + HA THR 8 OK 93 96 100 97 3.9-4.6 8196/94=67, 9072=45...(9) QD1 ILE 11 - HA THR 8 far 0 84 0 - 7.8-8.3 Violated in 14 structures by 0.06 A. Peak 8688 from cnoeabs.peaks (0.83, 4.08, 69.80 ppm; 4.24 A): 2 out of 3 assignments used, quality = 0.99: QG2 VAL 6 + HB THR 8 OK 92 100 100 92 1.9-5.7 8673/2.1=63, ~8690=24...(12) QG1 VAL 6 + HB THR 8 OK 87 98 100 89 2.1-5.1 ~8673=41, 8690/2.1=38...(10) QG2 VAL 25 - HB THR 8 far 0 96 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 8689 from cnoeabs.peaks (0.72, 4.08, 69.80 ppm; 4.04 A): 2 out of 2 assignments used, quality = 0.88: QG2 VAL 29 + HB THR 8 OK 79 100 80 99 4.3-5.8 8196/2.1=87, ~9061=49...(8) QG1 VAL 29 + HB THR 8 OK 42 79 55 98 4.5-6.2 9061/2.1=63, ~8196=53...(10) Violated in 19 structures by 0.69 A. Peak 8690 from cnoeabs.peaks (0.83, 1.08, 21.11 ppm; 3.57 A): 2 out of 6 assignments used, quality = 0.97: QG2 VAL 6 + QG2 THR 8 OK 89 100 95 94 2.7-5.1 8673=67, 11211/9061=44...(12) QG1 VAL 6 + QG2 THR 8 OK 72 98 85 86 3.0-5.4 2.1/8673=53, 8673=32...(9) QG2 VAL 25 - QG2 THR 8 far 0 96 0 - 6.7-8.4 QG2 ILE 11 - QG2 THR 8 far 0 92 0 - 6.8-8.0 QD1 LEU 51 - QG2 THR 8 far 0 84 0 - 8.6-12.0 QD1 ILE 67 - QG2 THR 8 far 0 77 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 8691 from cnoeabs.peaks (1.61, 1.08, 21.11 ppm; 4.04 A): 1 out of 8 assignments used, quality = 0.94: HB ILE 28 + QG2 THR 8 OK 94 98 100 96 3.3-3.8 8704/10280=51...(11) QB ALA 62 - QG2 THR 8 poor 15 75 20 - 5.0-6.5 HD2 LYS 58 - QG2 THR 8 far 0 97 0 - 6.1-8.9 HB2 LEU 55 - QG2 THR 8 far 0 100 0 - 7.0-10.0 HB2 ARG 66 - QG2 THR 8 far 0 94 0 - 7.7-10.0 HB ILE 11 - QG2 THR 8 far 0 87 0 - 8.6-9.2 HD2 LYS 31 - QG2 THR 8 far 0 95 0 - 9.3-12.7 HD3 LYS 31 - QG2 THR 8 far 0 95 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 8693 from cnoeabs.peaks (2.19, 1.08, 21.11 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLN 27 + QG2 THR 8 OK 100 100 100 100 2.1-4.8 1.8/8032=86...(16) HB2 PRO 35 - QG2 THR 8 far 0 100 0 - 9.7-10.4 Violated in 1 structures by 0.03 A. Peak 8694 from cnoeabs.peaks (7.03, 4.08, 69.80 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.74: QD PHE 10 + HB THR 8 OK 74 98 80 95 5.3-6.4 8025/2.1=81, 2.2/8021=53...(5) Violated in 20 structures by 1.17 A. Peak 8695 from cnoeabs.peaks (8.18, 4.08, 69.80 ppm; 4.22 A): 0 out of 3 assignments used, quality = 0.00: H VAL 6 - HB THR 8 far 7 65 10 - 3.6-7.8 H VAL 29 - HB THR 8 far 0 95 0 - 6.9-7.7 H PHE 10 - HB THR 8 far 0 100 0 - 6.9-7.6 Violated in 19 structures by 1.51 A. Peak 8697 from cnoeabs.peaks (7.04, 4.47, 57.99 ppm; 3.99 A): 1 out of 4 assignments used, quality = 0.99: QD PHE 10 + HA SER 9 OK 99 100 100 99 2.4-2.6 6075/6069=66...(11) HD21 ASN 68 - HA SER 9 far 0 98 0 - 6.7-9.5 HE21 GLN 81 - HA VAL 21 far 0 61 0 - 9.4-12.3 QE PHE 99 - HA VAL 21 far 0 67 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 8698 from cnoeabs.peaks (6.95, 4.47, 57.99 ppm; 4.83 A): 2 out of 9 assignments used, quality = 0.58: H LEU 17 + HA VAL 21 OK 45 48 100 94 2.5-3.6 8841=80, 11124/10792=35...(8) QE PHE 41 + HA VAL 21 OK 24 60 70 56 4.5-8.6 11151/10310=44, ~10862=9...(5) HD22 ASN 108 - HA SER 107 poor 15 98 40 38 4.8-8.4 10741/10738=37 HD2 HIS 7 - HA SER 9 lone 2 100 55 3 4.9-9.4 8683/8705=2 HE22 GLN 19 - HA VAL 21 far 0 63 0 - 7.7-10.9 HE21 GLN 72 - HA SER 9 far 0 100 0 - 9.2-10.3 H ILE 61 - HA SER 4 far 0 75 0 - 9.5-19.6 QE PHE 41 - HA SER 107 far 0 91 0 - 9.6-18.9 H ILE 61 - HA SER 9 far 0 90 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 8700 from cnoeabs.peaks (7.25, 3.65, 64.29 ppm; 4.38 A): 2 out of 6 assignments used, quality = 0.96: QE PHE 10 + HB3 SER 9 OK 93 100 95 98 5.4-5.9 8726/4.3=47, 2.2/8701=41...(13) QE PHE 10 + HB2 SER 9 OK 44 100 45 98 5.4-6.1 8726/4.3=47, 2.2/8701=41...(13) HZ3 TRP 60 - HB3 SER 9 far 0 77 0 - 7.5-8.8 HZ3 TRP 60 - HB2 SER 9 far 0 77 0 - 7.5-8.8 HH2 TRP 60 - HB3 SER 9 far 0 99 0 - 8.3-10.5 HH2 TRP 60 - HB2 SER 9 far 0 99 0 - 8.3-10.5 Violated in 20 structures by 0.70 A. Peak 8701 from cnoeabs.peaks (7.04, 3.65, 64.29 ppm; 3.91 A): 2 out of 5 assignments used, quality = 1.00: QD PHE 10 + HB3 SER 9 OK 96 100 100 97 3.8-4.4 8697/3.0=56, 6075/4.3=42...(14) QD PHE 10 + HB2 SER 9 OK 96 100 100 96 3.9-5.0 8697/3.0=56, 6075/4.3=42...(14) HD21 ASN 68 - HB3 SER 9 far 0 93 0 - 5.8-10.2 HD21 ASN 68 - HB2 SER 9 far 0 93 0 - 6.1-11.3 HE22 GLN 72 - HB3 SER 9 far 0 85 0 - 9.9-11.1 Violated in 3 structures by 0.02 A. Peak 8702 from cnoeabs.peaks (5.30, 3.65, 64.29 ppm; 4.43 A): 2 out of 4 assignments used, quality = 1.00: HA PHE 10 + HB2 SER 9 OK 95 95 100 100 3.9-5.4 3.0/6070=44, ~6069=39...(21) HA PHE 10 + HB3 SER 9 OK 94 95 100 100 3.9-5.5 3.0/6071=44, ~6069=39...(20) HA ASP 26 - HB2 SER 9 far 0 99 0 - 8.2-10.6 HA ASP 26 - HB3 SER 9 far 0 99 0 - 8.8-10.8 Violated in 3 structures by 0.03 A. Peak 8703 from cnoeabs.peaks (5.33, 4.47, 57.99 ppm; 4.70 A): 1 out of 3 assignments used, quality = 0.98: HA PHE 10 + HA SER 9 OK 98 98 100 100 4.5-4.6 3.0/6069=95, 3.7/8697=67...(18) HA VAL 14 - HA VAL 21 far 2 44 5 - 6.2-7.1 HA ASP 26 - HA SER 9 far 0 92 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 8704 from cnoeabs.peaks (1.62, 4.47, 57.99 ppm; 3.60 A): 1 out of 6 assignments used, quality = 1.00: HB ILE 28 + HA SER 9 OK 100 100 100 100 3.5-3.9 9031=93, 757/8173=54...(27) HB2 ARG 44 - HA VAL 21 far 0 68 0 - 7.7-11.4 HB2 ARG 66 - HA SER 9 far 0 77 0 - 8.4-10.4 HB2 LEU 55 - HA SER 9 far 0 96 0 - 8.8-11.9 HB ILE 11 - HA SER 9 far 0 98 0 - 9.0-9.3 HB3 PRO 43 - HA VAL 21 far 0 55 0 - 9.5-11.3 Violated in 6 structures by 0.04 A. Peak 8705 from cnoeabs.peaks (0.81, 4.47, 57.99 ppm; 3.86 A): 3 out of 22 assignments used, quality = 0.87: QG2 ILE 28 + HA SER 9 OK 73 73 100 100 4.5-5.1 2.1/8704=75, 3.2/8173=59...(28) QD1 LEU 17 + HA VAL 21 OK 35 55 100 63 2.5-3.9 4.8/8841=29...(7) QD2 LEU 17 + HA VAL 21 OK 24 46 80 64 4.6-5.7 4.8/8841=29...(8) QG1 VAL 6 - HA SER 9 poor 16 79 20 - 4.9-8.2 QG2 VAL 6 - HA SER 9 poor 13 87 40 38 4.2-8.5 8673/10280=32, 69/2.9=8 QG2 ILE 23 - HA VAL 21 far 10 65 15 - 5.1-5.7 QD1 LEU 109 - HA SER 107 lone 1 78 40 4 4.4-7.2 10741/8698=3 QG2 VAL 6 - HA SER 4 far 0 72 0 - 5.5-8.7 QD2 LEU 17 - HA SER 107 far 0 74 0 - 6.1-13.1 QG1 VAL 6 - HA SER 4 far 0 65 0 - 6.4-7.9 HG LEU 15 - HA SER 107 far 0 78 0 - 6.5-12.4 HG LEU 15 - HA VAL 21 far 0 49 0 - 6.5-8.4 QD2 LEU 36 - HA SER 9 far 0 87 0 - 6.5-7.1 QG2 ILE 11 - HA SER 9 far 0 63 0 - 6.6-7.4 QG2 ILE 90 - HA VAL 21 far 0 41 0 - 7.3-12.8 QG2 VAL 25 - HA SER 9 far 0 71 0 - 7.5-9.1 QD1 LEU 17 - HA SER 107 far 0 85 0 - 7.7-15.0 QG2 VAL 69 - HA SER 9 far 0 68 0 - 8.0-8.7 HB2 LYS 84 - HA VAL 21 far 0 53 0 - 8.7-11.6 QD1 LEU 12 - HA VAL 21 far 0 43 0 - 8.8-9.9 QD1 LEU 109 - HA VAL 21 far 0 49 0 - 9.3-20.3 QD1 ILE 67 - HA SER 9 far 0 98 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 8706 from cnoeabs.peaks (0.68, 4.47, 57.99 ppm; 3.43 A): 1 out of 3 assignments used, quality = 0.59: QG2 VAL 21 + HA VAL 21 OK 59 59 100 100 2.1-2.4 3.2=100 QD1 ILE 28 - HA SER 9 far 15 100 15 - 4.0-5.8 QD1 ILE 90 - HA VAL 21 far 0 59 0 - 8.2-13.6 Violated in 0 structures by 0.00 A. Peak 8711 from cnoeabs.peaks (1.98, 5.32, 56.62 ppm; 4.74 A): 2 out of 5 assignments used, quality = 1.00: HB3 GLN 27 + HA PHE 10 OK 100 100 100 100 4.0-5.5 3.0/8045=86, 4.6/8176=61...(18) HB2 GLN 27 + HA PHE 10 OK 99 99 100 100 3.8-4.7 3.0/8045=86, 4.6/8176=61...(19) HB VAL 69 - HA PHE 10 far 0 98 0 - 6.4-7.0 HB3 GLU 101 - HA PHE 10 far 0 63 0 - 8.2-11.9 HB2 GLU 54 - HA PHE 10 far 0 82 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 8712 from cnoeabs.peaks (1.62, 5.32, 56.62 ppm; 4.62 A): 2 out of 5 assignments used, quality = 1.00: HB ILE 28 + HA PHE 10 OK 100 100 100 100 3.6-4.9 9034=93, 6359/8176=83...(23) HB ILE 11 + HA PHE 10 OK 98 98 100 100 5.2-5.5 2.1/8060=91...(22) HB2 LEU 55 - HA PHE 10 far 0 96 0 - 7.5-10.0 HB2 ARG 66 - HA PHE 10 far 0 77 0 - 8.0-9.3 HD2 LYS 58 - HA PHE 10 far 0 100 0 - 8.7-11.9 Violated in 0 structures by 0.00 A. Peak 8713 from cnoeabs.peaks (1.27, 5.32, 56.62 ppm; 5.02 A): 1 out of 4 assignments used, quality = 1.00: HG12 ILE 28 + HA PHE 10 OK 100 100 100 100 2.3-4.9 9042=99, 6361/8176=86...(27) HB2 LYS 13 - HA PHE 10 far 0 69 0 - 9.4-11.2 HB ILE 61 - HA PHE 10 far 0 100 0 - 9.5-10.3 HG2 ARG 66 - HA PHE 10 far 0 95 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 8714 from cnoeabs.peaks (0.97, 5.32, 56.62 ppm; 3.83 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 25 + HA PHE 10 OK 99 100 100 100 3.6-5.2 8154/3.0=67, 8950/3.0=63...(22) HG13 ILE 28 + HA PHE 10 OK 82 97 85 100 2.9-5.5 1.8/9042=56...(23) QG2 THR 37 - HA PHE 10 far 0 79 0 - 6.8-7.7 Violated in 1 structures by 0.01 A. Peak 8715 from cnoeabs.peaks (0.88, 5.32, 56.62 ppm; 4.33 A): 3 out of 8 assignments used, quality = 1.00: QG1 VAL 69 + HA PHE 10 OK 98 98 100 100 3.9-4.5 9803=98, 8453/3.0=76...(15) QG2 ILE 11 + HA PHE 10 OK 79 79 100 100 4.4-5.0 8060=79, 4.0/6081=71...(22) QG2 VAL 25 + HA PHE 10 OK 60 71 85 98 4.3-5.9 ~8154=47, 2.1/8714=46...(15) QG2 VAL 103 - HA PHE 10 far 0 96 0 - 6.3-6.9 QG1 VAL 103 - HA PHE 10 far 0 99 0 - 6.4-8.7 QD1 LEU 51 - HA PHE 10 far 0 88 0 - 7.3-10.3 QG1 VAL 6 - HA PHE 10 far 0 63 0 - 7.8-11.0 QD1 LEU 12 - HA PHE 10 far 0 69 0 - 8.0-8.4 Violated in 0 structures by 0.00 A. Peak 8716 from cnoeabs.peaks (0.80, 5.32, 56.62 ppm; 4.43 A): 3 out of 6 assignments used, quality = 1.00: QD2 LEU 36 + HA PHE 10 OK 99 100 100 99 3.8-4.4 8238/3.7=69, 9161=46...(20) QG2 ILE 28 + HA PHE 10 OK 97 98 100 100 4.8-5.9 2.1/9034=67, 4.0/8176=63...(22) QD1 ILE 11 + HA PHE 10 OK 79 79 100 100 4.3-4.6 2.9/8060=75, 4.9/6081=57...(21) QG2 VAL 69 - HA PHE 10 far 5 96 5 - 5.9-6.6 HB3 LEU 55 - HA PHE 10 far 0 84 0 - 7.9-9.7 QD1 ILE 67 - HA PHE 10 far 0 100 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 8717 from cnoeabs.peaks (0.68, 5.32, 56.62 ppm; 5.34 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 28 + HA PHE 10 OK 100 100 100 100 2.4-4.3 8762/8060=92...(27) Violated in 0 structures by 0.00 A. Peak 8718 from cnoeabs.peaks (0.90, 2.66, 41.66 ppm; 3.59 A): 1 out of 8 assignments used, quality = 1.00: QG1 VAL 69 + HB3 PHE 10 OK 100 100 100 100 2.1-2.6 8453/1.8=77, 8452=55...(21) QD1 LEU 51 - HB3 PHE 10 far 0 61 0 - 5.5-8.6 QG1 VAL 69 - HB3 ASP 65 far 0 72 0 - 5.5-6.5 QG1 VAL 103 - HB3 PHE 10 far 0 87 0 - 6.5-9.4 QG2 VAL 103 - HB3 PHE 10 far 0 100 0 - 6.6-7.8 QG2 ILE 67 - HB3 ASP 65 far 0 72 0 - 7.4-7.8 QD1 LEU 51 - HB3 ASP 65 far 0 37 0 - 8.5-12.8 QG2 ILE 67 - HB3 PHE 10 far 0 100 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 8719 from cnoeabs.peaks (0.78, 2.66, 41.66 ppm; 4.07 A): 2 out of 15 assignments used, quality = 1.00: QG2 VAL 69 + HB3 PHE 10 OK 100 100 100 100 3.8-4.5 2.1/8718=82, 9806/1.8=72...(20) QD2 LEU 36 + HB3 PHE 10 OK 98 99 100 99 3.2-3.5 8238/2.5=78, ~8241=47...(16) QD1 ILE 11 - HB3 PHE 10 far 0 97 0 - 5.6-6.0 HB3 LEU 55 - HB3 PHE 10 far 0 99 0 - 5.8-7.6 QD1 ILE 67 - HB3 ASP 65 far 0 60 0 - 5.9-7.4 HB3 LEU 55 - HB3 ASP 65 far 0 69 0 - 6.2-7.9 QD2 LEU 36 - HB3 ASP 65 far 0 70 0 - 6.3-7.4 QG2 VAL 69 - HB3 ASP 65 far 0 73 0 - 6.3-7.7 QG2 ILE 28 - HB3 PHE 10 far 0 100 0 - 6.7-7.8 QG2 ILE 90 - HE2 LYS 84 far 0 56 0 - 7.6-13.7 QD1 ILE 67 - HB3 PHE 10 far 0 91 0 - 8.2-9.6 QD1 ILE 23 - HB3 PHE 10 far 0 84 0 - 8.8-9.8 QG2 ILE 28 - HB3 ASP 65 far 0 73 0 - 8.9-10.0 QG1 VAL 29 - HB3 PHE 10 far 0 81 0 - 9.5-10.3 QG2 ILE 23 - HE2 LYS 84 far 0 44 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 8720 from cnoeabs.peaks (0.97, 2.82, 41.66 ppm; 3.23 A): 2 out of 9 assignments used, quality = 0.85: QG1 VAL 25 + HB2 PHE 10 OK 70 100 70 100 3.8-5.4 8154=97, 8950/1.8=63...(17) HG3 LYS 52 + HE3 LYS 52 OK 52 56 100 92 2.0-3.1 3.8=63, 2.9/1585=26...(14) HG13 ILE 28 - HB2 PHE 10 far 0 91 0 - 4.9-7.9 QG2 THR 74 - HE3 LYS 52 far 0 87 0 - 7.1-10.4 QG2 THR 37 - HB2 PHE 10 far 0 90 0 - 7.1-8.2 QG1 VAL 25 - HE3 LYS 52 far 0 91 0 - 8.3-10.6 QG1 VAL 76 - HE3 LYS 84 far 0 47 0 - 8.7-12.0 QG2 THR 37 - HE3 LYS 52 far 0 77 0 - 9.2-10.6 QG1 VAL 14 - HE3 LYS 84 far 0 57 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 8721 from cnoeabs.peaks (1.13, 7.04, 131.14 ppm; 5.36 A): 2 out of 7 assignments used, quality = 0.96: QD1 LEU 36 + QD PHE 10 OK 95 95 100 100 3.4-4.3 2.1/8238=100, 8241=86...(26) HG3 ARG 66 + QD PHE 10 OK 23 100 35 65 5.1-7.6 9713/11042=31...(11) QG2 THR 5 - QD PHE 10 far 5 100 5 - 5.8-12.5 HG LEU 51 - QD PHE 10 far 0 88 0 - 6.9-9.1 HB2 LEU 51 - QD PHE 10 far 0 77 0 - 7.0-10.2 HG2 LYS 13 - QD PHE 10 far 0 96 0 - 8.6-10.4 HG3 LYS 13 - QD PHE 10 far 0 96 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 8722 from cnoeabs.peaks (0.98, 7.04, 131.14 ppm; 4.29 A): 3 out of 5 assignments used, quality = 1.00: QG1 VAL 25 + QD PHE 10 OK 100 100 100 100 2.6-3.5 8154/2.5=87, 8950/2.5=83...(26) QG2 THR 37 + QD PHE 10 OK 82 94 100 87 4.8-5.7 8260/8241=47...(14) HG13 ILE 28 + QD PHE 10 OK 60 85 75 94 4.7-7.2 8707/6075=55...(12) QG2 THR 33 - QD PHE 10 far 0 61 0 - 6.5-7.4 HG3 LYS 52 - QD PHE 10 far 0 59 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 8723 from cnoeabs.peaks (0.84, 7.04, 131.14 ppm; 4.23 A): 1 out of 8 assignments used, quality = 1.00: QG2 VAL 25 + QD PHE 10 OK 100 100 100 100 3.4-4.9 2.1/8968=75, ~8154=52...(23) QG2 VAL 6 - QD PHE 10 poor 20 100 20 - 5.0-9.3 QD1 LEU 51 - QD PHE 10 poor 12 97 35 35 5.3-8.7 680/8968=19...(7) QG1 VAL 6 - QD PHE 10 far 0 100 0 - 5.8-9.1 QG2 ILE 11 - QD PHE 10 far 0 99 0 - 6.0-6.4 QD1 LEU 12 - QD PHE 10 far 0 100 0 - 7.2-7.9 QG1 VAL 103 - QD PHE 10 far 0 80 0 - 7.4-9.7 QG2 VAL 102 - QD PHE 10 far 0 100 0 - 9.5-10.4 Violated in 13 structures by 0.24 A. Peak 8724 from cnoeabs.peaks (0.79, 7.04, 131.14 ppm; 4.37 A): 4 out of 8 assignments used, quality = 1.00: QD2 LEU 36 + QD PHE 10 OK 100 100 100 100 1.8-2.1 8238=100, 2.1/8241=82...(28) QG2 VAL 69 + QD PHE 10 OK 99 99 100 100 4.2-5.1 9806/2.5=71, ~8453=54...(22) QG2 ILE 28 + QD PHE 10 OK 61 100 70 88 5.7-6.5 4.0/9030=45...(9) HB3 LEU 55 + QD PHE 10 OK 44 93 55 87 4.5-6.4 ~11255=34, 3.1/10792=24...(14) QD1 ILE 11 - QD PHE 10 far 0 89 0 - 6.1-6.4 QD1 ILE 67 - QD PHE 10 far 0 97 0 - 7.3-8.7 QG1 VAL 29 - QD PHE 10 far 0 65 0 - 7.7-8.5 QD1 ILE 23 - QD PHE 10 far 0 69 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 8727 from cnoeabs.peaks (7.25, 2.82, 41.66 ppm; 4.45 A): 3 out of 7 assignments used, quality = 1.00: QE PHE 10 + HB2 PHE 10 OK 100 100 100 100 4.4-4.5 4.4=100 HE3 TRP 48 + HE3 LYS 52 OK 78 78 100 100 4.3-5.6 2.5/9444=66, ~9440=55...(15) HZ3 TRP 80 + HE3 LYS 84 OK 27 45 80 73 2.0-7.4 ~10906=33, 4.3/11007=33...(7) HZ3 TRP 60 - HB2 PHE 10 far 0 75 0 - 6.6-7.9 HE22 GLN 86 - HE3 LYS 84 far 0 65 0 - 6.6-10.5 HH2 TRP 60 - HB2 PHE 10 far 0 100 0 - 6.8-8.1 HH2 TRP 42 - HE3 LYS 84 far 0 60 0 - 7.8-13.5 Violated in 0 structures by 0.00 A. Peak 8728 from cnoeabs.peaks (7.25, 2.66, 41.66 ppm; 4.83 A): 4 out of 9 assignments used, quality = 1.00: QE PHE 10 + HB3 PHE 10 OK 100 100 100 100 4.4-4.4 4.4=100 QE PHE 10 + HB3 ASP 65 OK 72 73 100 99 3.2-3.8 ~10728=46, ~10466=46...(12) HH2 TRP 60 + HB3 PHE 10 OK 28 100 35 81 5.9-7.2 5512/2.5=32...(8) HZ3 TRP 80 + HE2 LYS 84 OK 21 31 95 71 2.5-6.4 ~11242=25, ~10907=25...(7) HZ3 TRP 60 - HB3 ASP 65 far 5 47 10 - 6.2-7.8 HZ3 TRP 60 - HB3 PHE 10 far 4 75 5 - 6.3-7.8 HH2 TRP 60 - HB3 ASP 65 far 0 71 0 - 7.2-9.4 HH2 TRP 42 - HE2 LYS 84 far 0 42 0 - 7.9-12.3 HE22 GLN 86 - HE2 LYS 84 far 0 46 0 - 8.2-10.8 Violated in 0 structures by 0.00 A. Peak 8729 from cnoeabs.peaks (8.51, 5.32, 56.62 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: H ILE 28 + HA PHE 10 OK 99 99 100 100 1.9-3.2 8176=98, 6351/8045=73...(26) H SER 9 + HA PHE 10 OK 98 100 100 98 4.9-5.0 2.9/8703=49, 6066/3.0=40...(16) H ILE 67 - HA PHE 10 far 0 75 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 8730 from cnoeabs.peaks (9.16, 5.32, 56.62 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.98: H GLN 27 + HA PHE 10 OK 98 98 100 100 4.2-4.9 2.9/8045=89...(22) H LEU 12 - HA PHE 10 far 0 100 0 - 6.5-6.6 Violated in 1 structures by 0.00 A. Peak 8733 from cnoeabs.peaks (0.81, 7.25, 130.98 ppm; 4.45 A): 3 out of 8 assignments used, quality = 0.95: QD2 LEU 36 + QE PHE 10 OK 92 92 100 100 2.0-2.5 8238/2.2=86, ~8241=60...(26) QG2 VAL 69 + QE PHE 10 OK 24 76 35 92 5.6-6.4 9806/4.4=38, 9793/2.2=36...(11) QG2 VAL 25 + QE PHE 10 OK 20 60 35 95 5.0-6.5 2.1/8967=63, ~8968=51...(9) QG2 VAL 6 - QE PHE 10 poor 15 77 65 29 3.5-8.2 8673/8024=15...(4) QG1 VAL 6 - QE PHE 10 poor 11 68 65 24 4.2-7.8 8688/8021=12...(4) QG2 ILE 28 - QE PHE 10 far 0 81 0 - 6.5-6.9 QD1 ILE 67 - QE PHE 10 far 0 99 0 - 7.4-8.9 QD1 LEU 12 - QE PHE 10 far 0 62 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 8735 from cnoeabs.peaks (8.52, 0.85, 17.61 ppm; 4.10 A): 1 out of 4 assignments used, quality = 0.55: H ILE 28 + QG2 ILE 11 OK 55 100 55 100 5.0-6.6 6363/8762=70...(14) H SER 9 - QG2 ILE 11 far 0 97 0 - 6.8-7.7 H VAL 14 - QG2 ILE 11 far 0 88 0 - 6.9-7.5 H ILE 67 - QG2 ILE 11 far 0 93 0 - 9.8-10.6 Violated in 20 structures by 1.51 A. Peak 8736 from cnoeabs.peaks (8.37, 0.85, 17.61 ppm; 4.32 A): 1 out of 3 assignments used, quality = 0.89: H VAL 103 + QG2 ILE 11 OK 89 100 100 90 2.7-4.3 3.5/8061=63, 7286=34...(9) H ALA 73 - QG2 ILE 11 far 0 97 0 - 7.7-8.6 H GLU 110 - QG2 ILE 11 far 0 99 0 - 8.1-21.2 Violated in 1 structures by 0.00 A. Peak 8737 from cnoeabs.peaks (8.18, 0.85, 17.61 ppm; 4.64 A): 1 out of 3 assignments used, quality = 0.99: H PHE 10 + QG2 ILE 11 OK 99 99 100 100 4.5-5.1 3.0/8060=80...(18) H VAL 29 - QG2 ILE 11 far 0 98 0 - 6.7-8.6 H LEU 70 - QG2 ILE 11 far 0 99 0 - 8.0-8.7 Violated in 18 structures by 0.19 A. Peak 8738 from cnoeabs.peaks (8.87, 1.05, 27.04 ppm; 4.90 A): 0 out of 2 assignments used, quality = 0.00: H LYS 13 - HG12 ILE 11 far 0 93 0 - 6.9-7.6 H GLU 101 - HG12 ILE 11 far 0 94 0 - 9.8-11.3 Violated in 20 structures by 2.32 A. Peak 8739 from cnoeabs.peaks (8.85, 0.85, 17.61 ppm; 4.18 A): 1 out of 4 assignments used, quality = 0.90: H LYS 13 + QG2 ILE 11 OK 90 100 100 90 5.3-5.7 6108/168=53...(6) H GLU 101 - QG2 ILE 11 far 0 100 0 - 5.7-7.0 H SER 105 - QG2 ILE 11 far 0 99 0 - 7.9-9.0 H LEU 15 - QG2 ILE 11 far 0 59 0 - 9.9-10.8 Violated in 20 structures by 1.33 A. Peak 8741 from cnoeabs.peaks (8.52, 1.05, 27.04 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: H ILE 28 + HG12 ILE 11 OK 100 100 100 100 3.4-4.8 8743/2.1=84, 8742/1.8=81...(15) H SER 9 - HG12 ILE 11 far 0 99 0 - 6.2-6.6 Violated in 1 structures by 0.01 A. Peak 8742 from cnoeabs.peaks (8.52, 1.42, 27.04 ppm; 4.54 A): 1 out of 4 assignments used, quality = 1.00: H ILE 28 + HG13 ILE 11 OK 100 100 100 100 3.8-5.3 8743/2.1=82...(15) H SER 9 - HG13 ILE 11 far 0 98 0 - 7.0-8.0 H VAL 14 - HG LEU 17 far 0 37 0 - 8.8-9.4 H VAL 14 - HG13 ILE 11 far 0 87 0 - 8.9-9.7 Violated in 7 structures by 0.10 A. Peak 8743 from cnoeabs.peaks (8.52, 0.77, 13.56 ppm; 4.17 A): 1 out of 6 assignments used, quality = 1.00: H ILE 28 + QD1 ILE 11 OK 100 100 100 100 4.0-5.0 8735/167=69, 8742/2.1=63...(19) H SER 9 - QD1 ILE 11 far 0 98 0 - 6.2-6.8 H VAL 14 - QD1 ILE 23 far 0 79 0 - 7.0-7.6 H ASP 46 - QD1 ILE 23 far 0 95 0 - 7.2-8.2 H VAL 14 - QD1 ILE 11 far 0 87 0 - 7.5-8.2 H GLU 56 - QD1 ILE 23 far 0 77 0 - 9.6-10.2 Violated in 15 structures by 0.25 A. Peak 8744 from cnoeabs.peaks (8.40, 0.75, 13.70 ppm; 3.95 A): 3 out of 5 assignments used, quality = 1.00: H TRP 48 + QD1 ILE 23 OK 96 98 100 99 2.4-3.3 3.6/8303=61, 3.0/8058=60...(15) H ALA 73 + QD1 ILE 23 OK 90 92 100 98 4.8-5.3 3.0/8919=57, 2.9/8057=53...(17) H VAL 103 + QD1 ILE 11 OK 46 74 95 66 4.6-5.9 4.0/10311=41...(5) H ASP 53 - QD1 ILE 23 far 0 96 0 - 6.8-7.9 H VAL 103 - QD1 ILE 23 far 0 82 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 8746 from cnoeabs.peaks (6.70, 0.75, 13.70 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.99: HD1 TRP 48 + QD1 ILE 23 OK 99 100 100 99 2.7-3.9 8478/8057=56...(14) HE22 GLN 27 - QD1 ILE 11 far 0 94 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 8753 from cnoeabs.peaks (4.26, 1.42, 27.04 ppm; 6.00 A): 2 out of 7 assignments used, quality = 0.99: HA ILE 28 + HG13 ILE 11 OK 99 99 100 100 4.4-5.6 8221/9106=98...(15) HA VAL 102 + HG13 ILE 11 OK 28 92 30 100 7.2-7.9 8061/166=97...(9) HA LEU 109 - HG LEU 17 far 2 49 5 - 7.0-19.8 HA ALA 24 - HG13 ILE 11 far 0 99 0 - 8.5-9.6 HA VAL 29 - HG13 ILE 11 far 0 82 0 - 8.6-9.9 HA SER 38 - HG13 ILE 11 far 0 90 0 - 9.6-11.0 HA3 GLY 106 - HG LEU 17 far 0 33 0 - 9.8-14.2 Violated in 0 structures by 0.00 A. Peak 8754 from cnoeabs.peaks (4.26, 1.05, 27.04 ppm; 6.00 A): 2 out of 3 assignments used, quality = 1.00: HA ILE 28 + HG12 ILE 11 OK 100 100 100 100 3.9-5.5 784/8763=94, 3.0/8741=92...(15) HA VAL 102 + HG12 ILE 11 OK 33 95 35 100 7.3-8.1 8061/3.2=97...(7) HA VAL 29 - HG12 ILE 11 far 0 87 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 8755 from cnoeabs.peaks (2.34, 1.42, 27.04 ppm; 3.67 A): 3 out of 4 assignments used, quality = 1.00: HB3 ASP 26 + HG13 ILE 11 OK 97 97 100 100 2.0-2.5 8052/2.1=36, 8051/1.8=33...(29) HB2 ASP 26 + HG13 ILE 11 OK 93 93 100 100 1.9-2.5 8052/2.1=35...(29) HB3 LEU 17 + HG LEU 17 OK 38 38 100 100 2.4-2.7 3.0=100 HB2 GLU 101 - HG13 ILE 11 far 0 96 0 - 8.3-10.6 Violated in 0 structures by 0.00 A. Peak 8757 from cnoeabs.peaks (1.16, 1.63, 42.55 ppm; 4.65 A): 3 out of 5 assignments used, quality = 1.00: HG2 LYS 13 + HB ILE 11 OK 93 99 100 94 3.6-4.7 8803/187=44...(20) HG3 LYS 13 + HB ILE 11 OK 90 99 100 91 3.7-6.1 8803/187=31, ~8803=28...(18) HB2 LEU 12 + HB ILE 11 OK 88 90 100 98 5.2-5.5 3.9/160=72, 8783/3.0=51...(14) QD1 LEU 36 - HB ILE 11 far 0 99 0 - 8.0-9.0 HB VAL 14 - HB ILE 11 far 0 65 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 8758 from cnoeabs.peaks (1.18, 4.57, 58.90 ppm; 4.89 A): 2 out of 4 assignments used, quality = 1.00: HB2 LEU 12 + HA ILE 11 OK 100 100 100 100 4.4-4.7 201/6096=88, 8783=88...(14) HG2 LYS 13 + HA ILE 11 OK 37 71 70 74 6.1-7.2 8803/186=30...(9) HG3 LYS 13 - HA ILE 11 far 7 71 10 - 6.2-8.7 QD1 LEU 36 - HA ILE 11 far 0 73 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 8759 from cnoeabs.peaks (1.86, 1.63, 42.55 ppm; 5.16 A): 2 out of 2 assignments used, quality = 1.00: HB3 LEU 12 + HB ILE 11 OK 99 100 100 99 4.8-5.1 3.9/160=83, ~8783=51...(10) HB VAL 103 + HB ILE 11 OK 99 100 100 100 3.4-4.7 10311/159=71...(20) Violated in 0 structures by 0.00 A. Peak 8760 from cnoeabs.peaks (1.87, 4.57, 58.90 ppm; 4.98 A): 2 out of 2 assignments used, quality = 1.00: HB3 LEU 12 + HA ILE 11 OK 99 100 100 100 4.2-4.4 3.9/6096=88, 1.8/8783=77...(9) HB VAL 103 + HA ILE 11 OK 58 100 60 96 5.7-7.2 10311/151=63...(12) Violated in 0 structures by 0.00 A. Peak 8761 from cnoeabs.peaks (0.67, 1.63, 42.55 ppm; 3.64 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 28 + HB ILE 11 OK 99 99 100 100 3.9-4.5 8762/2.1=83, 8552/2.9=64...(22) Violated in 20 structures by 0.55 A. Peak 8762 from cnoeabs.peaks (0.67, 0.85, 17.61 ppm; 2.98 A): 1 out of 1 assignment used, quality = 0.98: QD1 ILE 28 + QG2 ILE 11 OK 98 99 100 99 2.0-3.6 2.1/8053=51, 8761/2.1=45...(21) Violated in 4 structures by 0.07 A. Peak 8763 from cnoeabs.peaks (0.67, 1.05, 27.04 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.98: QD1 ILE 28 + HG12 ILE 11 OK 98 98 100 100 1.8-2.6 8552/1.8=78, 8762/3.2=60...(24) Violated in 0 structures by 0.00 A. Peak 8764 from cnoeabs.peaks (0.68, 1.42, 27.04 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: QD1 ILE 28 + HG13 ILE 11 OK 100 100 100 100 2.5-4.0 8552=99, 8763/1.8=70...(24) QG2 VAL 21 - HG LEU 17 poor 11 41 65 40 4.3-5.5 ~11148=12, 8873/4.3=11...(6) QD1 ILE 90 - HG LEU 17 far 0 43 0 - 6.9-13.4 Violated in 4 structures by 0.05 A. Peak 8766 from cnoeabs.peaks (1.26, 1.05, 27.04 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.98: HG12 ILE 28 + HG12 ILE 11 OK 98 99 100 100 1.8-4.1 2.1/8763=80...(24) Violated in 3 structures by 0.01 A. Peak 8768 from cnoeabs.peaks (0.49, 1.18, 43.12 ppm; 4.83 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 14 + HB2 LEU 12 OK 97 99 100 98 5.0-5.8 8090/3.0=46, 8091/1.8=45...(14) QD2 LEU 51 + HB2 LEU 12 OK 93 96 100 97 2.7-4.4 11169/10473=55...(17) HG12 ILE 77 - HB2 LEU 12 far 0 100 0 - 7.8-10.0 HB2 LYS 52 - HB2 LEU 12 far 0 92 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 8769 from cnoeabs.peaks (0.23, 1.18, 43.12 ppm; 5.12 A): 2 out of 2 assignments used, quality = 1.00: QG1 VAL 102 + HB2 LEU 12 OK 100 100 100 100 3.9-4.3 8526/3.1=88, ~10212=65...(23) QB ALA 24 + HB2 LEU 12 OK 72 75 100 95 6.0-6.4 ~10845=32, 2.1/11269=29...(15) Violated in 0 structures by 0.00 A. Peak 8770 from cnoeabs.peaks (0.47, 1.86, 43.12 ppm; 5.64 A): 3 out of 6 assignments used, quality = 1.00: QD2 LEU 51 + HB3 LEU 12 OK 99 100 100 99 4.1-5.7 11169/10841=52...(17) QG2 VAL 14 + HB3 LEU 12 OK 80 81 100 99 4.4-5.3 8070/3.0=48, 8768/1.8=41...(15) QD2 LEU 15 + HB2 LEU 17 OK 48 57 85 100 4.7-7.5 11247/3.0=54, ~11248=48...(19) HG12 ILE 77 - HB3 LEU 12 far 0 84 0 - 7.9-10.0 QG2 VAL 14 - HB2 LEU 17 far 0 65 0 - 8.8-10.2 QD2 LEU 15 - HB3 LEU 12 far 0 71 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 8771 from cnoeabs.peaks (0.23, 1.86, 43.12 ppm; 5.66 A): 2 out of 2 assignments used, quality = 1.00: QG1 VAL 102 + HB3 LEU 12 OK 100 100 100 100 2.7-3.0 8526/3.1=95, ~10212=77...(22) QB ALA 24 + HB3 LEU 12 OK 66 68 100 97 6.5-6.9 ~10845=39, 8769/1.8=38...(13) Violated in 0 structures by 0.00 A. Peak 8772 from cnoeabs.peaks (0.22, 0.85, 23.88 ppm; 3.45 A): 4 out of 6 assignments used, quality = 1.00: QG1 VAL 102 + QD1 LEU 12 OK 99 100 100 99 3.3-4.0 8073/2.1=61, 2887=42...(29) QB ALA 24 + QG2 VAL 25 OK 79 85 100 93 4.1-4.9 6304/4.0=35, 2.1/8148=22...(20) QB ALA 24 + QD1 LEU 12 OK 79 88 100 89 4.1-4.6 2.9/10845=38...(18) QB ALA 24 + QD1 LEU 51 OK 50 78 85 74 3.2-5.8 2.1/8148=19, 8149=17...(15) QG1 VAL 102 - QG2 VAL 25 far 0 98 0 - 5.2-7.5 QG1 VAL 102 - QD1 LEU 51 far 0 93 0 - 5.9-7.2 Violated in 0 structures by 0.00 A. Peak 8773 from cnoeabs.peaks (2.29, 1.18, 43.12 ppm; 5.11 A): 2 out of 7 assignments used, quality = 1.00: HB3 GLN 72 + HB2 LEU 12 OK 100 100 100 100 3.8-6.3 8476/3.1=87, ~9880=45...(27) HG2 GLN 72 + HB2 LEU 12 OK 99 99 100 100 2.8-6.1 9880/3.1=83, ~9881=59...(23) HB2 ASP 26 - HB2 LEU 12 poor 12 65 40 44 6.4-7.1 4.0/8982=19, 692/3.9=14...(6) HG3 GLU 101 - HB2 LEU 12 far 0 100 0 - 8.0-9.9 HB2 GLU 75 - HB2 LEU 12 far 0 96 0 - 8.7-11.2 HG2 GLU 101 - HB2 LEU 12 far 0 100 0 - 9.2-10.4 HB3 GLU 75 - HB2 LEU 12 far 0 97 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 8774 from cnoeabs.peaks (2.28, 1.86, 43.12 ppm; 4.63 A): 3 out of 9 assignments used, quality = 1.00: HB3 GLN 72 + HB3 LEU 12 OK 100 100 100 100 3.2-5.3 8476/3.1=78, ~9880=36...(28) HG2 GLN 72 + HB3 LEU 12 OK 97 98 100 100 2.0-5.3 9880/3.1=72, 8775/3.1=50...(28) HB2 GLN 19 + HB2 LEU 17 OK 51 78 95 70 4.2-7.0 6234/8115=60...(3) HG3 GLU 101 - HB3 LEU 12 far 0 100 0 - 6.8-8.4 HG2 GLN 89 - HB2 LEU 17 far 0 54 0 - 7.6-16.7 HG2 GLU 101 - HB3 LEU 12 far 0 100 0 - 7.8-8.9 HB2 GLU 75 - HB3 LEU 12 far 0 99 0 - 7.9-10.4 HB3 GLU 75 - HB3 LEU 12 far 0 99 0 - 8.3-10.5 HG2 GLN 96 - HB3 LEU 12 far 0 96 0 - 9.9-17.1 Violated in 0 structures by 0.00 A. Peak 8775 from cnoeabs.peaks (2.28, 0.85, 23.88 ppm; 3.86 A): 2 out of 24 assignments used, quality = 0.95: HG2 GLN 72 + QD1 LEU 12 OK 92 98 95 100 3.3-6.3 9880/2.1=65, ~9881=43...(27) HG3 GLU 54 + QD1 LEU 51 OK 32 82 40 98 4.5-6.8 8344=76, 1.8/8346=56...(12) HG2 GLN 72 - QG2 VAL 25 poor 16 95 45 38 4.9-8.4 9872/10921=11...(6) HB3 GLN 72 - QD1 LEU 12 far 10 100 10 - 3.8-6.3 HG3 GLU 54 - QG2 VAL 25 far 4 89 5 - 5.2-8.0 HB3 GLN 49 - QD1 LEU 51 far 0 66 0 - 5.5-8.5 HG2 GLN 72 - QD1 LEU 51 far 0 89 0 - 6.4-10.1 HB3 GLN 72 - QG2 VAL 25 far 0 99 0 - 6.4-10.2 HG2 GLN 49 - QD1 LEU 51 far 0 86 0 - 6.6-9.5 HB2 GLU 75 - QD1 LEU 12 far 0 99 0 - 6.9-9.1 HB3 GLU 75 - QD1 LEU 12 far 0 99 0 - 7.4-9.2 HB3 GLN 72 - QD1 LEU 51 far 0 94 0 - 7.6-10.2 HG3 GLU 101 - QD1 LEU 12 far 0 100 0 - 8.3-9.5 HG3 GLU 54 - QD1 LEU 12 far 0 92 0 - 8.4-9.8 HG3 GLU 101 - QG2 VAL 25 far 0 99 0 - 8.8-12.7 HB3 GLN 49 - QG2 VAL 25 far 0 72 0 - 8.9-10.6 HG2 GLU 101 - QD1 LEU 12 far 0 100 0 - 9.1-10.2 HG2 GLN 49 - QG2 VAL 25 far 0 92 0 - 9.2-11.5 HG2 GLN 49 - QD1 LEU 12 far 0 95 0 - 9.2-11.3 HB3 GLN 49 - QD1 LEU 12 far 0 75 0 - 9.3-10.0 HB3 GLU 75 - QD1 LEU 51 far 0 91 0 - 9.5-12.8 HB2 GLU 75 - QG2 VAL 25 far 0 96 0 - 9.7-13.0 HB2 GLU 75 - QD1 LEU 51 far 0 91 0 - 9.8-12.6 HG2 GLU 101 - QG2 VAL 25 far 0 99 0 - 10.0-12.8 Violated in 3 structures by 0.08 A. Peak 8776 from cnoeabs.peaks (2.62, 0.63, 25.54 ppm; 4.46 A): 1 out of 4 assignments used, quality = 0.99: HG3 GLN 72 + QD2 LEU 12 OK 99 99 100 100 2.6-4.0 9881=97, 1.8/9880=87...(23) HG3 GLU 75 - QD2 LEU 12 poor 15 70 35 63 5.2-7.6 9943/9878=39...(3) HE2 LYS 13 - QD2 LEU 12 far 0 82 0 - 7.5-8.7 HB3 PHE 10 - QD2 LEU 12 far 0 63 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 8777 from cnoeabs.peaks (1.75, 0.63, 25.54 ppm; 4.20 A): 2 out of 6 assignments used, quality = 0.87: HB ILE 23 + QD2 LEU 12 OK 84 85 100 98 3.3-4.2 8930=51, ~8155=30...(20) HG12 ILE 23 + QD2 LEU 12 OK 22 79 30 94 5.4-6.0 3.0/8930=37, 2.1/8546=32...(17) HG LEU 55 - QD2 LEU 12 far 0 100 0 - 8.6-9.3 HB3 LEU 36 - QD2 LEU 12 far 0 100 0 - 9.1-10.5 HB3 ARG 66 - QD2 LEU 12 far 0 68 0 - 9.3-10.9 HB2 GLN 96 - QD2 LEU 12 far 0 84 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 8779 from cnoeabs.peaks (4.25, 0.85, 23.88 ppm; 3.57 A): 5 out of 16 assignments used, quality = 1.00: HA ALA 24 + QG2 VAL 25 OK 92 99 100 93 3.6-5.0 654/4.0=42, 8148=34...(17) HA ALA 24 + QD1 LEU 12 OK 91 100 100 91 3.8-4.4 3.0/10845=40, 8148=34...(19) HA ALA 24 + QD1 LEU 51 OK 81 94 100 87 1.9-4.9 8148=30, 2.1/8149=16...(22) HA VAL 102 + QD1 LEU 12 OK 34 99 35 97 4.9-5.6 3020/2.1=32...(22) HA ALA 47 + QD1 LEU 51 OK 31 78 55 72 3.2-6.8 3001=16, 2.1/10321=15...(14) HA SER 38 - QD1 LEU 51 far 0 91 0 - 5.8-8.7 HA VAL 102 - QG2 VAL 25 far 0 97 0 - 6.0-8.6 HA SER 38 - QG2 VAL 25 far 0 96 0 - 6.4-8.2 HA ALA 47 - QD1 LEU 12 far 0 88 0 - 6.5-7.2 HB THR 74 - QD1 LEU 12 far 0 87 0 - 6.8-7.4 HB THR 74 - QD1 LEU 51 far 0 77 0 - 7.3-10.4 HA ALA 47 - QG2 VAL 25 far 0 85 0 - 7.3-8.6 HA SER 38 - QD1 LEU 12 far 0 99 0 - 7.7-9.1 HA ILE 28 - QG2 VAL 25 far 0 99 0 - 7.8-9.7 HA VAL 102 - QD1 LEU 51 far 0 92 0 - 7.9-9.1 HB THR 74 - QG2 VAL 25 far 0 84 0 - 9.0-12.1 Violated in 0 structures by 0.00 A. Peak 8780 from cnoeabs.peaks (4.18, 0.63, 25.54 ppm; 4.87 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 72 + QD2 LEU 12 OK 100 100 100 100 3.9-4.5 9878=100, 3.0/8476=84...(24) Violated in 0 structures by 0.00 A. Peak 8781 from cnoeabs.peaks (3.80, 1.53, 26.71 ppm; 5.25 A): 1 out of 7 assignments used, quality = 0.99: HA ALA 73 + HG LEU 12 OK 99 99 100 100 4.1-4.5 8078/2.1=99, 8069/2.1=91...(28) HA3 GLY 32 - HG LEU 109 far 4 72 5 - 5.0-27.6 HB3 SER 105 - HG LEU 109 far 0 98 0 - 6.8-17.7 HB2 SER 105 - HG LEU 109 far 0 98 0 - 7.0-16.4 HB3 TRP 16 - HG LEU 109 far 0 85 0 - 7.2-20.5 HB2 SER 105 - HG LEU 12 far 0 99 0 - 8.1-11.4 HB3 SER 105 - HG LEU 12 far 0 99 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 8782 from cnoeabs.peaks (5.37, 0.85, 23.88 ppm; 4.11 A): 4 out of 6 assignments used, quality = 1.00: HG1 THR 37 + QG2 VAL 25 OK 92 99 100 93 2.1-5.2 8959/4.0=36, 3.0/8257=29...(12) HA VAL 14 + QD1 LEU 12 OK 82 100 100 82 4.4-5.4 3.2/8812=26...(12) HG1 THR 37 + QD1 LEU 51 OK 72 94 100 77 2.6-5.4 2.8/9193=26, ~8259=16...(12) HG1 THR 37 + QD1 LEU 12 OK 24 100 60 40 5.1-6.3 8955/8148=16...(4) HA VAL 14 - QD1 LEU 51 far 0 94 0 - 6.0-8.6 HA VAL 14 - QG2 VAL 25 far 0 99 0 - 7.0-9.0 Violated in 1 structures by 0.00 A. Peak 8783 from cnoeabs.peaks (4.58, 1.18, 43.12 ppm; 5.11 A): 1 out of 4 assignments used, quality = 1.00: HA ILE 11 + HB2 LEU 12 OK 100 100 100 100 4.4-4.7 6096/201=91, 8758=73...(14) HA ASN 71 - HB2 LEU 12 far 0 93 0 - 8.3-8.7 HA ASP 65 - HB2 LEU 12 far 0 79 0 - 9.0-10.6 HB THR 37 - HB2 LEU 12 far 0 96 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 8785 from cnoeabs.peaks (7.76, 0.63, 25.54 ppm; 4.44 A): 2 out of 3 assignments used, quality = 1.00: H GLN 72 + QD2 LEU 12 OK 100 100 100 100 3.6-4.3 9877=100, 7003/8488=80...(14) H VAL 102 + QD2 LEU 12 OK 98 100 100 98 4.6-5.4 4.0/10212=69...(14) HD22 ASN 71 - QD2 LEU 12 far 0 82 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 8786 from cnoeabs.peaks (7.95, 0.63, 25.54 ppm; 5.36 A): 1 out of 3 assignments used, quality = 1.00: H VAL 76 + QD2 LEU 12 OK 100 100 100 100 3.9-4.4 2406/8072=96...(10) HE21 GLN 96 - QD2 LEU 12 far 0 73 0 - 7.8-14.8 H GLN 96 - QD2 LEU 12 far 0 93 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 8787 from cnoeabs.peaks (8.98, 1.15, 23.43 ppm; 4.30 A): 2 out of 6 assignments used, quality = 0.98: H ASP 26 + HG2 LYS 13 OK 93 96 100 96 3.6-5.6 8976/4.9=41, 8982=35...(17) H ASP 26 + HG3 LYS 13 OK 74 96 80 96 3.8-7.2 8976/4.9=41...(15) H ILE 11 - HG2 LYS 13 far 0 95 0 - 5.9-7.5 H ILE 11 - HG3 LYS 13 far 0 95 0 - 6.0-8.8 H SER 34 - HG2 LYS 13 far 0 82 0 - 7.7-9.3 H SER 34 - HG3 LYS 13 far 0 82 0 - 7.8-10.3 Violated in 5 structures by 0.14 A. Peak 8789 from cnoeabs.peaks (4.69, 1.15, 23.43 ppm; 4.42 A): 2 out of 8 assignments used, quality = 0.97: HA LEU 12 + HG2 LYS 13 OK 88 100 100 88 3.6-5.4 6111/4.9=54...(8) HA LEU 12 + HG3 LYS 13 OK 72 100 85 85 4.1-6.3 6111/4.9=54, 195/1.8=24...(7) HA SER 105 - HG3 LYS 13 poor 12 93 35 38 3.9-7.0 ~263=13, ~252=11...(5) HA SER 105 - HG2 LYS 13 poor 10 93 25 45 5.0-7.3 ~263=13, 10252/8538=13...(6) HA LEU 36 - HG3 LYS 13 far 0 84 0 - 8.1-11.9 HA ASN 108 - HG3 LYS 13 far 0 100 0 - 8.2-16.0 HA LEU 36 - HG2 LYS 13 far 0 84 0 - 8.6-10.9 HA ASN 108 - HG2 LYS 13 far 0 100 0 - 9.2-16.7 Violated in 3 structures by 0.05 A. Peak 8790 from cnoeabs.peaks (2.32, 1.15, 23.43 ppm; 4.59 A): 4 out of 8 assignments used, quality = 1.00: HB2 ASP 26 + HG2 LYS 13 OK 93 100 100 93 3.0-4.4 3.0/10801=34...(16) HB2 ASP 26 + HG3 LYS 13 OK 92 100 100 92 3.1-6.0 3.0/10801=42...(14) HB3 ASP 26 + HG2 LYS 13 OK 91 100 100 91 4.5-5.9 3.0/10801=34...(14) HB3 ASP 26 + HG3 LYS 13 OK 81 100 90 90 4.6-7.0 3.0/10801=42...(14) HG2 GLN 72 - HG2 LYS 13 far 0 82 0 - 8.0-10.8 HG2 GLN 72 - HG3 LYS 13 far 0 82 0 - 8.5-12.4 HG2 GLU 54 - HG3 LYS 13 far 0 84 0 - 9.4-13.4 HB2 GLU 101 - HG2 LYS 13 far 0 70 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 8791 from cnoeabs.peaks (2.32, 1.48, 28.30 ppm; 4.32 A): 4 out of 7 assignments used, quality = 0.97: HB2 ASP 26 + HD3 LYS 13 OK 68 100 100 68 2.7-5.4 ~10801=18, 8790/3.0=15...(12) HB2 ASP 26 + HD2 LYS 13 OK 68 100 100 68 2.0-5.7 ~10801=18, 8790/3.0=15...(10) HB3 ASP 26 + HD3 LYS 13 OK 57 100 85 67 4.3-6.1 ~10801=18, 8790/3.0=15...(11) HB3 ASP 26 + HD2 LYS 13 OK 27 100 40 67 3.5-6.7 ~10801=18, 8790/3.0=15...(10) HG2 GLN 72 - HD3 LYS 13 far 0 85 0 - 7.8-11.8 HG2 GLN 72 - HD2 LYS 13 far 0 85 0 - 9.2-13.1 HB2 GLU 101 - HD3 LYS 13 far 0 65 0 - 9.8-13.5 Violated in 1 structures by 0.00 A. Peak 8794 from cnoeabs.peaks (0.86, 1.31, 33.70 ppm; 4.51 A): 4 out of 12 assignments used, quality = 0.98: QG1 VAL 103 + HB2 LYS 13 OK 74 99 75 100 3.7-6.5 10716=63, 8796/1.8=50...(25) QD1 LEU 12 + HB2 LYS 13 OK 68 96 95 75 4.6-6.0 232/6118=36...(8) QG2 VAL 103 + HB2 LYS 13 OK 59 70 85 100 3.9-6.5 2.1/10716=53, ~10228=43...(24) QG2 VAL 25 + HB2 LYS 13 OK 36 97 75 50 5.5-7.2 232/6118=32...(3) HG LEU 15 - HB2 LYS 13 far 9 92 10 - 5.3-8.5 QD1 LEU 51 - HB2 LYS 13 lone 3 100 25 11 5.2-7.6 8149/10866=11 QG2 ILE 11 - HB2 LYS 13 far 0 99 0 - 6.4-7.3 QG1 VAL 69 - HB2 LYS 13 far 0 75 0 - 7.3-8.9 QG2 VAL 102 - HB2 LYS 13 far 0 90 0 - 7.5-8.0 QD1 LEU 109 - HB2 LYS 13 far 0 92 0 - 7.6-16.4 QD1 LEU 17 - HB2 LYS 13 far 0 85 0 - 8.9-10.5 QD2 LEU 17 - HB2 LYS 13 far 0 94 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 8795 from cnoeabs.peaks (0.19, 1.31, 33.70 ppm; 5.07 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 24 + HB2 LYS 13 OK 100 100 100 100 1.9-3.0 10866=87, 8797/1.8=59...(16) QG1 VAL 102 + HB2 LYS 13 OK 64 71 100 90 5.1-5.5 10219/4.6=37...(11) Violated in 0 structures by 0.00 A. Peak 8796 from cnoeabs.peaks (0.87, 1.60, 33.70 ppm; 4.03 A): 2 out of 12 assignments used, quality = 0.89: QG1 VAL 103 + HB3 LYS 13 OK 75 100 75 100 2.8-5.9 10716/1.8=52...(24) QG2 VAL 103 + HB3 LYS 13 OK 57 82 70 99 3.3-6.3 2.1/10714=34, ~10228=34...(23) QD1 LEU 12 - HB3 LYS 13 far 13 90 15 - 5.0-6.6 HG LEU 15 - HB3 LYS 13 far 12 82 15 - 5.0-7.7 QD1 LEU 51 - HB3 LYS 13 far 0 99 0 - 5.9-9.0 QG2 VAL 25 - HB3 LYS 13 far 0 91 0 - 5.9-7.3 QG2 ILE 11 - HB3 LYS 13 far 0 95 0 - 6.5-7.2 QD1 LEU 109 - HB3 LYS 13 far 0 82 0 - 6.8-15.3 QG2 VAL 102 - HB3 LYS 13 far 0 79 0 - 7.4-7.9 QG1 VAL 69 - HB3 LYS 13 far 0 87 0 - 7.8-9.2 QD1 LEU 17 - HB3 LYS 13 far 0 73 0 - 8.4-10.0 QD2 LEU 17 - HB3 LYS 13 far 0 85 0 - 8.9-10.1 Violated in 1 structures by 0.04 A. Peak 8797 from cnoeabs.peaks (0.19, 1.60, 33.70 ppm; 4.56 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 24 + HB3 LYS 13 OK 99 100 100 100 1.8-3.6 10866/1.8=60...(15) QG1 VAL 102 + HB3 LYS 13 OK 53 65 100 80 4.9-5.3 10219/4.6=27...(12) Violated in 0 structures by 0.00 A. Peak 8798 from cnoeabs.peaks (1.87, 1.48, 28.30 ppm; 3.82 A): 2 out of 12 assignments used, quality = 1.00: HB VAL 103 + HD2 LYS 13 OK 99 100 100 100 2.0-4.3 10713=40, 10713/1.8=33...(23) HB VAL 103 + HD3 LYS 13 OK 99 100 100 100 2.3-5.2 10713=40, 10713/1.8=33...(24) HB3 LEU 12 - HD3 LYS 13 far 0 100 0 - 5.3-8.8 HB3 LEU 12 - HD2 LYS 13 far 0 100 0 - 6.8-8.5 HG3 PRO 35 - HD2 LYS 13 far 0 70 0 - 7.7-11.5 HB3 GLU 110 - HD2 LYS 13 far 0 61 0 - 7.8-22.1 HG3 PRO 35 - HD3 LYS 13 far 0 70 0 - 7.9-10.4 HB3 GLN 96 - HD2 LYS 13 far 0 100 0 - 8.0-18.8 HB3 GLU 110 - HD3 LYS 13 far 0 61 0 - 8.3-23.1 HB2 GLU 110 - HD2 LYS 13 far 0 87 0 - 8.8-23.0 HB2 GLU 110 - HD3 LYS 13 far 0 87 0 - 8.9-24.0 HB3 GLN 96 - HD3 LYS 13 far 0 100 0 - 9.0-19.2 Violated in 7 structures by 0.05 A. Peak 8799 from cnoeabs.peaks (0.86, 1.48, 28.30 ppm; 3.20 A): 4 out of 20 assignments used, quality = 0.99: QG1 VAL 103 + HD3 LYS 13 OK 87 99 90 98 2.0-5.9 8806/3.0=36, 8801/3.0=34...(28) QG1 VAL 103 + HD2 LYS 13 OK 78 99 80 98 1.9-5.2 8806/3.0=36, 8801/3.0=34...(27) QG2 VAL 103 + HD2 LYS 13 OK 64 70 95 96 2.9-5.0 2.1/8798=24, ~8806=19...(27) QG2 VAL 103 + HD3 LYS 13 OK 50 70 75 96 2.0-5.4 2.1/8798=24, ~8806=19...(28) QG2 ILE 11 - HD3 LYS 13 far 5 99 5 - 4.5-7.0 QG2 VAL 25 - HD3 LYS 13 far 5 97 5 - 4.7-7.5 QG2 ILE 11 - HD2 LYS 13 far 0 99 0 - 4.7-6.4 QD1 LEU 12 - HD3 LYS 13 far 0 96 0 - 5.1-7.6 QG2 VAL 25 - HD2 LYS 13 far 0 97 0 - 5.9-7.8 QD1 LEU 109 - HD2 LYS 13 far 0 92 0 - 6.0-15.0 QG1 VAL 69 - HD3 LYS 13 far 0 75 0 - 6.2-9.2 QD1 LEU 109 - HD3 LYS 13 far 0 92 0 - 6.2-15.7 QD1 LEU 51 - HD3 LYS 13 far 0 100 0 - 6.3-9.8 QD1 LEU 12 - HD2 LYS 13 far 0 96 0 - 6.6-7.8 HG LEU 15 - HD2 LYS 13 far 0 92 0 - 6.7-10.5 QG2 VAL 102 - HD3 LYS 13 far 0 90 0 - 6.9-9.5 HG LEU 15 - HD3 LYS 13 far 0 92 0 - 6.9-10.7 QG1 VAL 69 - HD2 LYS 13 far 0 75 0 - 7.2-9.7 QG2 VAL 102 - HD2 LYS 13 far 0 90 0 - 7.4-9.3 QD1 LEU 51 - HD2 LYS 13 far 0 100 0 - 7.6-10.1 Violated in 1 structures by 0.00 A. Peak 8800 from cnoeabs.peaks (0.20, 1.48, 28.30 ppm; 4.61 A): 3 out of 4 assignments used, quality = 1.00: QB ALA 24 + HD3 LYS 13 OK 99 100 100 99 2.9-5.1 8802/3.0=72, 8807/3.0=64...(10) QB ALA 24 + HD2 LYS 13 OK 99 100 100 99 4.0-4.9 8802/3.0=72, 8807/3.0=64...(9) QG1 VAL 102 + HD2 LYS 13 OK 29 79 50 72 5.0-7.2 8528/3.0=22, 8797/3.8=19...(12) QG1 VAL 102 - HD3 LYS 13 poor 20 79 35 72 5.0-7.3 8528/3.0=22, 8797/3.8=19...(12) Violated in 0 structures by 0.00 A. Peak 8801 from cnoeabs.peaks (0.86, 2.60, 41.15 ppm; 3.60 A): 2 out of 12 assignments used, quality = 0.83: QG1 VAL 103 + HE2 LYS 13 OK 78 100 80 98 3.6-5.4 8806/1.8=59, 10832=55...(18) QG2 VAL 103 + HE2 LYS 13 OK 22 75 30 96 3.4-6.0 2.1/10832=45, ~8806=37...(18) QG2 VAL 25 - HE2 LYS 13 far 5 95 5 - 5.0-8.7 QD1 LEU 109 - HE2 LYS 13 far 4 88 5 - 4.7-14.2 HG LEU 15 - HE2 LYS 13 far 4 88 5 - 4.8-10.4 QG2 ILE 11 - HE2 LYS 13 far 0 98 0 - 5.9-7.9 QD1 LEU 12 - HE2 LYS 13 far 0 94 0 - 6.1-7.8 QD1 LEU 51 - HE2 LYS 13 far 0 100 0 - 6.4-10.5 QG1 VAL 69 - HE2 LYS 13 far 0 81 0 - 6.7-10.2 QG2 VAL 102 - HE2 LYS 13 far 0 85 0 - 8.2-10.0 QD1 LEU 17 - HE2 LYS 13 far 0 81 0 - 8.8-13.2 QD2 LEU 17 - HE2 LYS 13 far 0 91 0 - 9.4-13.4 Violated in 17 structures by 0.10 A. Peak 8802 from cnoeabs.peaks (0.20, 2.60, 41.15 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.96: QB ALA 24 + HE2 LYS 13 OK 96 100 100 97 3.4-4.6 8807/1.8=64, 10316=48...(10) QG1 VAL 102 - HE2 LYS 13 far 0 90 0 - 5.7-7.8 Violated in 13 structures by 0.08 A. Peak 8803 from cnoeabs.peaks (0.77, 1.15, 23.43 ppm; 4.12 A): 2 out of 14 assignments used, quality = 0.94: QD1 ILE 11 + HG2 LYS 13 OK 85 100 100 85 3.9-5.2 8804/3.0=29, 8804/3.0=26...(14) QD1 ILE 11 + HG3 LYS 13 OK 58 100 70 83 4.2-6.3 8804/3.0=29, 8804/3.0=26...(14) QG2 ILE 23 - HG3 LYS 13 far 0 70 0 - 6.6-7.9 QG2 ILE 23 - HG2 LYS 13 far 0 70 0 - 6.6-8.0 QD2 LEU 109 - HG3 LYS 13 far 0 96 0 - 6.8-16.6 QD2 LEU 36 - HG2 LYS 13 far 0 91 0 - 6.9-8.9 QD2 LEU 36 - HG3 LYS 13 far 0 91 0 - 7.0-10.0 QD1 ILE 23 - HG3 LYS 13 far 0 96 0 - 7.3-9.1 QG2 VAL 69 - HG2 LYS 13 far 0 99 0 - 7.4-9.1 QD1 ILE 23 - HG2 LYS 13 far 0 96 0 - 7.4-9.2 QG2 VAL 69 - HG3 LYS 13 far 0 99 0 - 7.7-10.2 QD2 LEU 109 - HG2 LYS 13 far 0 96 0 - 8.0-17.3 QG2 ILE 28 - HG3 LYS 13 far 0 98 0 - 9.1-11.0 QG2 ILE 28 - HG2 LYS 13 far 0 98 0 - 9.2-10.4 Violated in 15 structures by 0.23 A. Peak 8804 from cnoeabs.peaks (0.77, 1.48, 28.30 ppm; 4.41 A): 2 out of 14 assignments used, quality = 0.95: QD1 ILE 11 + HD2 LYS 13 OK 81 100 95 85 3.7-6.2 8803/3.0=41, 8803/3.0=28...(15) QD1 ILE 11 + HD3 LYS 13 OK 72 100 85 85 3.2-6.8 8803/3.0=41, 8803/3.0=28...(14) QD2 LEU 109 - HD3 LYS 13 far 0 96 0 - 6.8-16.8 QD2 LEU 109 - HD2 LYS 13 far 0 96 0 - 6.8-15.9 QD2 LEU 36 - HD3 LYS 13 far 0 91 0 - 6.9-9.7 QD2 LEU 36 - HD2 LYS 13 far 0 91 0 - 7.2-10.1 QG2 VAL 69 - HD3 LYS 13 far 0 99 0 - 7.3-10.0 QG2 ILE 23 - HD3 LYS 13 far 0 70 0 - 7.4-9.1 QG2 ILE 23 - HD2 LYS 13 far 0 70 0 - 7.5-9.3 QD1 ILE 23 - HD3 LYS 13 far 0 96 0 - 7.8-9.7 QG2 ILE 28 - HD2 LYS 13 far 0 98 0 - 8.3-11.6 QG2 VAL 69 - HD2 LYS 13 far 0 99 0 - 8.4-10.0 QG2 ILE 28 - HD3 LYS 13 far 0 98 0 - 8.7-11.5 QD1 ILE 23 - HD2 LYS 13 far 0 96 0 - 8.7-10.1 Violated in 6 structures by 0.11 A. Peak 8806 from cnoeabs.peaks (0.85, 2.48, 41.15 ppm; 3.72 A): 1 out of 16 assignments used, quality = 0.92: QG1 VAL 103 + HE3 LYS 13 OK 92 94 100 98 2.9-4.3 8801/1.8=58, 10833=33...(19) QG2 ILE 11 - HE3 LYS 13 poor 20 100 20 - 4.9-7.9 QG1 VAL 69 - HB2 ASP 65 poor 12 39 85 36 4.3-5.3 8852/3.0=18, ~9800=11...(5) QD1 LEU 109 - HE3 LYS 13 far 10 98 10 - 4.3-14.9 QG2 VAL 25 - HE3 LYS 13 far 5 100 5 - 4.7-9.0 QD1 LEU 12 - HE3 LYS 13 far 5 100 5 - 5.2-8.8 QG2 VAL 6 - HB2 ASP 65 far 4 71 5 - 4.7-10.7 QG1 VAL 6 - HB2 ASP 65 far 0 75 0 - 5.5-10.5 QD1 LEU 51 - HE3 LYS 13 far 0 100 0 - 6.0-10.7 HG LEU 15 - HE3 LYS 13 far 0 98 0 - 6.4-11.3 QG2 VAL 25 - HB2 ASP 65 far 0 77 0 - 6.5-7.9 QG1 VAL 69 - HE3 LYS 13 far 0 59 0 - 7.0-10.5 QG2 VAL 102 - HE3 LYS 13 far 0 97 0 - 7.5-10.4 QD1 LEU 51 - HB2 ASP 65 far 0 77 0 - 7.5-11.6 QG2 ILE 11 - HB2 ASP 65 far 0 78 0 - 8.5-9.4 QD1 LEU 12 - HB2 ASP 65 far 0 76 0 - 9.3-10.7 Violated in 13 structures by 0.14 A. Peak 8807 from cnoeabs.peaks (0.20, 2.48, 41.15 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 24 + HE3 LYS 13 OK 99 100 100 99 2.0-5.5 8802/1.8=89, 10315=42...(10) QG1 VAL 102 - HE3 LYS 13 far 9 85 10 - 5.1-8.1 Violated in 17 structures by 0.44 A. Peak 8809 from cnoeabs.peaks (0.22, 1.12, 36.50 ppm; 5.15 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 102 + HB VAL 14 OK 100 100 100 100 2.1-3.0 8527/2.1=100, ~10303=80...(14) QB ALA 24 + HB VAL 14 OK 52 88 65 91 5.9-6.9 ~8937=35, 8957/3.0=31...(9) HG2 LYS 98 - HB VAL 14 far 0 77 0 - 8.0-12.1 Violated in 0 structures by 0.00 A. Peak 8812 from cnoeabs.peaks (0.83, 0.50, 23.02 ppm; 2.63 A): 3 out of 12 assignments used, quality = 0.99: QG2 VAL 102 + QG2 VAL 14 OK 93 100 100 93 3.3-3.8 10303=51, 2.1/8095=48...(20) QD1 LEU 12 + QG2 VAL 14 OK 74 98 100 76 3.1-3.8 2.1/8090=20...(17) QG2 ILE 23 + QG2 VAL 14 OK 67 75 100 89 1.7-2.1 8140=29, 3.2/8084=21...(22) QG1 VAL 103 - QG2 VAL 14 far 0 63 0 - 4.8-7.0 QD1 LEU 51 - QG2 VAL 14 far 0 88 0 - 5.0-7.0 QG2 VAL 25 - QG2 VAL 14 far 0 98 0 - 5.4-7.7 QG2 ILE 11 - QG2 VAL 14 far 0 95 0 - 6.2-7.6 QD1 LEU 17 - QG2 VAL 14 far 0 100 0 - 6.5-8.0 HG LEU 15 - QG2 VAL 14 far 0 100 0 - 6.6-7.7 QD2 LEU 17 - QG2 VAL 14 far 0 99 0 - 7.5-8.4 HD2 LYS 98 - QG2 VAL 14 far 0 71 0 - 7.6-10.1 QD1 LEU 109 - QG2 VAL 14 far 0 100 0 - 9.6-15.8 Violated in 0 structures by 0.00 A. Peak 8813 from cnoeabs.peaks (5.16, 0.50, 23.02 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.89: HA LYS 13 + QG2 VAL 14 OK 89 100 100 89 3.4-4.5 6129/352=65, 8828/4.2=42...(7) HA ASP 46 - QG2 VAL 14 far 0 84 0 - 9.7-11.0 Violated in 2 structures by 0.01 A. Peak 8814 from cnoeabs.peaks (5.50, 0.95, 22.15 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.98: HA ILE 23 + QG1 VAL 14 OK 98 99 100 99 3.6-4.5 8084/2.1=78, 8829/4.2=43...(15) HA ILE 23 - QG1 VAL 25 far 0 49 0 - 7.7-8.3 Violated in 2 structures by 0.01 A. Peak 8815 from cnoeabs.peaks (8.44, 0.50, 23.02 ppm; 3.99 A): 1 out of 6 assignments used, quality = 0.61: H ALA 22 + QG2 VAL 14 OK 61 92 80 83 4.2-6.1 8820/4.2=38...(11) H ASN 78 - QG2 VAL 14 far 0 96 0 - 6.3-7.0 H THR 74 - QG2 VAL 14 far 0 63 0 - 6.6-7.1 H TRP 48 - QG2 VAL 14 far 0 88 0 - 7.3-8.4 H ASP 82 - QG2 VAL 14 far 0 87 0 - 9.4-10.5 H ASP 18 - QG2 VAL 14 far 0 65 0 - 10.0-11.2 Violated in 20 structures by 0.96 A. Peak 8816 from cnoeabs.peaks (7.70, 0.50, 23.02 ppm; 5.18 A): 2 out of 5 assignments used, quality = 0.87: HE3 TRP 16 + QG2 VAL 14 OK 77 96 95 85 4.3-6.9 8839/2.1=50, ~8840=27...(8) QD PHE 79 + QG2 VAL 14 OK 42 99 50 84 5.5-7.6 10846/8817=35...(8) H TYR 39 - QG2 VAL 14 far 0 96 0 - 8.1-9.7 H LEU 51 - QG2 VAL 14 far 0 100 0 - 8.8-9.8 H VAL 69 - QG2 VAL 14 far 0 98 0 - 9.2-10.0 Violated in 5 structures by 0.16 A. Peak 8817 from cnoeabs.peaks (7.29, 0.50, 23.02 ppm; 4.09 A): 2 out of 7 assignments used, quality = 0.98: QE PHE 104 + QG2 VAL 14 OK 89 92 100 97 3.0-4.9 2.2/8818=50...(14) QD PHE 99 + QG2 VAL 14 OK 81 99 90 91 4.6-5.7 10168/9955=43...(13) QE PHE 79 - QG2 VAL 14 far 0 96 0 - 6.6-9.3 H PHE 99 - QG2 VAL 14 far 0 70 0 - 7.3-8.3 HE3 TRP 80 - QG2 VAL 14 far 0 99 0 - 7.3-9.4 H ASN 20 - QG2 VAL 14 far 0 92 0 - 9.5-11.3 HH2 TRP 42 - QG2 VAL 14 far 0 96 0 - 9.9-11.1 Violated in 5 structures by 0.06 A. Peak 8818 from cnoeabs.peaks (7.20, 0.50, 23.02 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.82: QD PHE 104 + QG2 VAL 14 OK 82 82 100 100 4.1-5.4 3.7/8085=79...(14) HZ3 TRP 80 - QG2 VAL 14 far 0 95 0 - 8.8-11.0 Violated in 6 structures by 0.06 A. Peak 8819 from cnoeabs.peaks (8.81, 0.50, 23.02 ppm; 4.40 A): 2 out of 4 assignments used, quality = 0.99: H ILE 23 + QG2 VAL 14 OK 97 99 100 99 4.4-5.5 3.0/8084=67, 4.6/8815=49...(11) H LYS 13 + QG2 VAL 14 OK 59 61 100 96 4.2-5.0 2.9/8813=64, 4.6/352=51...(10) H GLU 101 - QG2 VAL 14 far 0 59 0 - 7.4-8.3 H ILE 90 - QG2 VAL 14 far 0 82 0 - 8.8-13.5 Violated in 0 structures by 0.00 A. Peak 8821 from cnoeabs.peaks (6.84, 0.12, 23.78 ppm; 4.27 A): 1 out of 4 assignments used, quality = 0.58: HZ PHE 41 + QD1 LEU 15 OK 58 98 65 91 3.5-9.8 8824/2.1=65, 2.2/8102=31...(10) HZ PHE 104 - QD1 LEU 15 far 0 96 0 - 7.5-11.1 HD1 TRP 42 - QD1 LEU 15 far 0 96 0 - 8.0-10.4 HZ2 TRP 80 - QD1 LEU 15 far 0 68 0 - 8.5-12.3 Violated in 18 structures by 1.53 A. Peak 8822 from cnoeabs.peaks (6.60, 0.12, 23.78 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 39 + QD1 LEU 15 OK 100 100 100 100 2.3-5.2 2.2/8101=69, 8825/2.1=65...(17) Violated in 2 structures by 0.02 A. Peak 8823 from cnoeabs.peaks (6.93, 0.44, 23.32 ppm; 4.29 A): 2 out of 6 assignments used, quality = 0.82: H LEU 17 + QD2 LEU 15 OK 73 99 85 86 3.7-6.4 4.6/411=42...(8) QE PHE 41 + QD2 LEU 15 OK 34 63 55 96 4.8-7.4 2.2/8824=65, ~8821=47...(15) HZ PHE 99 - HG3 LYS 98 poor 18 38 55 85 4.3-8.5 3.8/10915=38...(12) HD22 ASN 108 - QD2 LEU 15 far 13 85 15 - 3.0-14.6 QD PHE 41 - QD2 LEU 15 far 4 79 5 - 5.7-7.6 HE22 GLN 19 - QD2 LEU 15 far 0 100 0 - 7.8-13.9 Violated in 12 structures by 0.30 A. Peak 8824 from cnoeabs.peaks (6.83, 0.44, 23.32 ppm; 4.59 A): 1 out of 5 assignments used, quality = 0.49: HZ PHE 41 + QD2 LEU 15 OK 49 100 50 98 5.0-9.4 8821/2.1=80...(11) HZ PHE 104 - HG3 LYS 98 poor 16 29 55 - 4.9-7.3 HZ PHE 104 - QD2 LEU 15 far 0 88 0 - 7.8-12.1 HZ2 TRP 80 - QD2 LEU 15 far 0 82 0 - 8.0-11.9 HD1 TRP 42 - QD2 LEU 15 far 0 99 0 - 8.7-10.5 Violated in 20 structures by 1.80 A. Peak 8825 from cnoeabs.peaks (6.61, 0.44, 23.32 ppm; 5.27 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 39 + QD2 LEU 15 OK 100 100 100 100 2.9-5.7 2.2/8104=92...(16) Violated in 1 structures by 0.02 A. Peak 8830 from cnoeabs.peaks (3.81, 0.12, 23.78 ppm; 4.66 A): 2 out of 5 assignments used, quality = 1.00: HB3 SER 105 + QD1 LEU 15 OK 100 100 100 100 2.0-5.1 10251/2.1=54, 8535=51...(16) HB2 SER 105 + QD1 LEU 15 OK 99 100 100 99 2.3-6.0 8535=48, 1.8/8535=45...(15) HB3 SER 107 - QD1 LEU 15 poor 14 68 20 - 2.8-11.9 HB3 TRP 16 - QD1 LEU 15 poor 8 68 40 31 4.0-7.1 4.3/8102=17, 8099/2.1=6...(5) HA ALA 73 - QD1 LEU 15 far 0 100 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 8832 from cnoeabs.peaks (0.96, 3.13, 29.83 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.98: QG1 VAL 14 + HB2 TRP 16 OK 98 99 100 99 3.7-5.6 8833/3.0=81, 8834/1.8=62...(10) QG1 VAL 76 - HB2 TRP 16 far 10 96 10 - 6.3-9.5 HB2 LEU 15 - HB2 TRP 16 far 0 100 0 - 6.6-7.8 Violated in 12 structures by 0.13 A. Peak 8833 from cnoeabs.peaks (0.97, 4.71, 56.06 ppm; 4.10 A): 1 out of 4 assignments used, quality = 0.79: QG1 VAL 14 + HA TRP 16 OK 79 93 100 85 3.5-3.9 8832/3.0=42, 6159/2.9=27...(8) HB2 LEU 15 - HA TRP 16 far 5 99 5 - 5.5-6.0 QG1 VAL 76 - HA TRP 16 far 0 84 0 - 5.7-7.7 HG13 ILE 28 - HA HIS 7 far 0 70 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 8834 from cnoeabs.peaks (0.93, 3.78, 29.83 ppm; 5.03 A): 1 out of 4 assignments used, quality = 0.93: QG1 VAL 14 + HB3 TRP 16 OK 93 96 100 96 3.6-5.3 8832/1.8=60, 8833/3.0=38...(11) QG1 VAL 76 - HB3 TRP 16 far 15 99 15 - 6.3-8.3 HB2 LEU 15 - HB3 TRP 16 far 0 87 0 - 6.6-7.3 QG2 VAL 103 - HB3 TRP 16 far 0 61 0 - 9.5-11.9 Violated in 5 structures by 0.03 A. Peak 8838 from cnoeabs.peaks (7.29, 3.78, 29.83 ppm; 4.68 A): 1 out of 6 assignments used, quality = 0.70: QE PHE 104 + HB3 TRP 16 OK 70 93 85 88 2.9-7.4 2.2/10867=38...(10) QD PHE 99 - HB3 TRP 16 far 0 99 0 - 7.2-10.3 QE PHE 79 - HB3 TRP 16 far 0 97 0 - 7.4-12.1 H ASN 20 - HB3 TRP 16 far 0 93 0 - 7.7-11.2 HE3 TRP 80 - HB3 TRP 16 far 0 99 0 - 8.1-12.4 H PHE 99 - HB3 TRP 16 far 0 68 0 - 9.3-12.9 Violated in 12 structures by 0.64 A. Peak 8839 from cnoeabs.peaks (0.94, 7.68, 119.93 ppm; 4.48 A): 2 out of 3 assignments used, quality = 0.99: QG1 VAL 14 + HE3 TRP 16 OK 96 100 100 96 2.2-4.9 8834/4.2=42, 8832/4.2=41...(12) QG1 VAL 76 + HE3 TRP 16 OK 70 100 75 94 4.2-6.6 9915/2.5=76, ~10880=26...(12) HB2 LEU 15 - HE3 TRP 16 far 5 98 5 - 6.0-8.9 Violated in 3 structures by 0.02 A. Peak 8840 from cnoeabs.peaks (0.96, 7.44, 121.04 ppm; 5.06 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 14 + HZ3 TRP 16 OK 95 99 100 96 2.3-5.5 8839/2.5=46, 8832/6.4=35...(12) QG1 VAL 76 + HZ3 TRP 16 OK 95 96 100 99 2.7-5.9 9915=80, 8500/8884=63...(10) HB2 LEU 15 - HZ3 TRP 16 far 0 100 0 - 7.5-10.7 Violated in 0 structures by 0.00 A. Peak 8843 from cnoeabs.peaks (7.32, 1.86, 42.84 ppm; 5.01 A): 1 out of 6 assignments used, quality = 0.98: H ASN 20 + HB2 LEU 17 OK 98 98 100 100 2.7-4.3 8115=96, 8541/1.8=76...(9) QE PHE 104 - HB3 LEU 12 far 4 84 5 - 6.2-7.7 QD PHE 99 - HB3 LEU 12 far 0 74 0 - 7.0-7.9 HE3 TRP 80 - HB2 LEU 17 far 0 90 0 - 7.2-11.6 QE PHE 104 - HB2 LEU 17 far 0 98 0 - 9.6-13.8 HH2 TRP 16 - HB2 LEU 17 far 0 71 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 8844 from cnoeabs.peaks (7.29, 0.84, 22.53 ppm; 3.35 A): 2 out of 8 assignments used, quality = 0.94: QD PHE 99 + QG2 VAL 102 OK 80 81 100 98 2.1-3.4 2.7/10164=41...(23) QE PHE 104 + QG2 VAL 102 OK 69 72 100 95 3.5-4.2 2.2/10829=29...(18) H ASN 20 - QD2 LEU 17 far 9 92 10 - 4.6-5.8 H PHE 99 - QG2 VAL 102 far 0 52 0 - 5.0-5.7 QE PHE 79 - QG2 VAL 102 far 0 77 0 - 7.0-8.4 HE3 TRP 80 - QD2 LEU 17 far 0 99 0 - 8.0-11.5 QE PHE 104 - QD2 LEU 17 far 0 92 0 - 8.0-11.5 HZ2 TRP 48 - QG2 VAL 102 far 0 60 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 8845 from cnoeabs.peaks (9.17, 0.84, 22.53 ppm; 4.97 A): 2 out of 4 assignments used, quality = 0.99: H TRP 16 + QD2 LEU 17 OK 95 100 100 95 4.3-5.7 6161=36, 4.6/6188=29...(12) H LEU 12 + QG2 VAL 102 OK 74 80 100 93 4.5-5.2 8067/3.2=63...(5) HE1 TRP 80 - QD2 LEU 17 poor 15 77 20 - 5.7-10.1 H TRP 16 - QG2 VAL 102 far 0 84 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 8847 from cnoeabs.peaks (1.96, 2.74, 41.20 ppm; 4.77 A): 1 out of 8 assignments used, quality = 0.89: HB3 GLN 19 + HB3 ASP 18 OK 89 93 100 96 4.1-5.3 1.8/8850=45, 3.0/8544=39...(12) HG13 ILE 90 - HB2 ASP 18 far 15 99 15 - 4.9-15.9 HB ILE 90 - HB3 ASP 18 far 8 84 10 - 5.9-15.3 HB ILE 90 - HB2 ASP 18 far 8 84 10 - 4.6-14.7 HG13 ILE 90 - HB3 ASP 18 far 5 100 5 - 6.0-16.4 HB3 GLN 89 - HB2 ASP 18 far 5 99 5 - 6.0-13.6 HB3 GLN 19 - HB2 ASP 18 far 5 93 5 - 5.5-6.8 HB3 GLN 89 - HB3 ASP 18 far 0 100 0 - 6.7-13.2 Violated in 19 structures by 0.32 A. Peak 8848 from cnoeabs.peaks (1.86, 2.74, 41.20 ppm; 4.38 A): 2 out of 8 assignments used, quality = 1.00: HB2 LEU 17 + HB2 ASP 18 OK 96 100 100 96 3.7-4.4 3.0/8853=71, 3.1/8849=46...(9) HB2 LEU 17 + HB3 ASP 18 OK 95 100 100 95 4.3-5.2 ~8853=47, ~8849=30...(10) HB2 GLN 89 - HB2 ASP 18 far 0 100 0 - 5.9-13.6 HB2 GLN 89 - HB3 ASP 18 far 0 100 0 - 7.0-13.5 HB2 GLU 110 - HB2 ASP 18 far 0 80 0 - 7.5-29.6 HB3 GLU 110 - HB2 ASP 18 far 0 69 0 - 7.7-27.9 HB2 GLU 110 - HB3 ASP 18 far 0 81 0 - 8.6-31.1 HB3 GLU 110 - HB3 ASP 18 far 0 70 0 - 8.9-29.4 Violated in 0 structures by 0.00 A. Peak 8849 from cnoeabs.peaks (0.83, 2.74, 41.20 ppm; 3.93 A): 2 out of 9 assignments used, quality = 0.89: QD2 LEU 17 + HB2 ASP 18 OK 82 99 100 83 3.8-4.9 483/8853=55, 3.1/8848=25...(6) QD2 LEU 17 + HB3 ASP 18 OK 40 99 60 68 4.8-5.8 3.1/8848=25, 4.9/500=20...(7) QD1 LEU 17 - HB2 ASP 18 poor 20 100 20 - 5.0-6.2 QD1 LEU 17 - HB3 ASP 18 far 5 100 5 - 5.4-6.8 QD1 LEU 109 - HB2 ASP 18 far 0 99 0 - 6.8-19.6 QD1 LEU 109 - HB3 ASP 18 far 0 100 0 - 8.2-21.0 HB2 LYS 84 - HB3 ASP 18 far 0 100 0 - 8.9-12.2 HG LEU 15 - HB2 ASP 18 far 0 99 0 - 9.0-11.6 HB2 LYS 84 - HB2 ASP 18 far 0 100 0 - 10.0-12.9 Violated in 15 structures by 0.22 A. Peak 8850 from cnoeabs.peaks (2.27, 2.74, 41.20 ppm; 4.55 A): 2 out of 6 assignments used, quality = 0.99: HB2 GLN 19 + HB3 ASP 18 OK 96 99 100 97 3.4-4.8 1.8/8847=73, 3.0/8544=36...(11) HB2 GLN 19 + HB2 ASP 18 OK 84 99 95 89 5.0-6.5 ~8847=55, ~8544=25...(10) HG2 GLN 89 - HB3 ASP 18 far 0 87 0 - 6.7-15.5 HG3 GLN 89 - HB3 ASP 18 far 0 70 0 - 7.3-15.7 HG2 GLN 89 - HB2 ASP 18 far 0 87 0 - 7.4-16.0 HG3 GLN 89 - HB2 ASP 18 far 0 69 0 - 7.5-15.9 Violated in 1 structures by 0.01 A. Peak 8851 from cnoeabs.peaks (1.38, 4.55, 57.10 ppm; 4.66 A): 2 out of 9 assignments used, quality = 1.00: QB ALA 64 + HA ASP 65 OK 100 100 100 100 3.8-3.9 4.6=100 QB ALA 64 + HA ASN 68 OK 35 40 90 99 5.3-6.8 8427/8436=58...(7) HG3 LYS 84 - HA ASP 18 far 14 96 15 - 5.8-11.9 HD3 LYS 84 - HA ASP 18 far 5 95 5 - 5.6-13.3 HG LEU 17 - HA ASP 18 far 0 95 0 - 6.6-6.9 HB2 LYS 88 - HA ASP 18 far 0 91 0 - 8.5-13.6 HG LEU 83 - HA ASP 18 far 0 77 0 - 8.6-12.7 HB3 LYS 52 - HA ASN 68 far 0 34 0 - 9.1-12.8 HD3 LYS 58 - HA ASP 65 far 0 96 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 8852 from cnoeabs.peaks (0.86, 4.55, 57.10 ppm; 4.14 A): 3 out of 21 assignments used, quality = 0.95: QD2 LEU 17 + HA ASP 18 OK 80 88 100 91 4.7-5.5 483/8854=41, 8849/3.0=28...(11) QG1 VAL 69 + HA ASP 65 OK 64 75 100 85 4.1-5.2 9801=30, 4.0/6920=29...(12) QG1 VAL 69 + HA ASN 68 OK 24 25 100 98 4.7-4.9 2188/3.6=56, ~8444=37...(17) QG2 VAL 6 - HA ASP 65 far 0 88 0 - 5.8-11.7 QG1 VAL 6 - HA ASP 65 far 0 94 0 - 5.9-11.4 QD1 LEU 17 - HA ASP 18 far 0 78 0 - 5.9-6.3 QG2 ILE 67 - HA ASP 65 far 0 59 0 - 6.2-6.7 QD1 LEU 109 - HA ASP 18 far 0 85 0 - 6.9-19.8 QG2 VAL 25 - HA ASP 65 far 0 97 0 - 7.0-9.3 QG2 VAL 102 - HA ASN 68 far 0 31 0 - 7.2-8.5 QG2 VAL 25 - HA ASN 68 far 0 36 0 - 7.2-9.7 QD1 LEU 12 - HA ASN 68 far 0 36 0 - 7.2-8.2 HB2 LYS 84 - HA ASP 18 far 0 81 0 - 7.6-11.7 QG2 ILE 11 - HA ASN 68 far 0 38 0 - 7.7-8.9 QG2 ILE 11 - HA ASP 65 far 0 99 0 - 7.8-9.3 QD1 LEU 51 - HA ASN 68 far 0 40 0 - 7.9-11.0 QD1 LEU 51 - HA ASP 65 far 0 100 0 - 8.2-12.2 QD1 LEU 12 - HA ASP 65 far 0 96 0 - 9.0-10.4 HG LEU 15 - HA ASP 18 far 0 85 0 - 9.1-11.6 QG1 VAL 103 - HA ASN 68 far 0 38 0 - 9.9-12.8 QG2 VAL 103 - HA ASN 68 far 0 22 0 - 10.0-10.8 Violated in 4 structures by 0.01 A. Peak 8853 from cnoeabs.peaks (5.06, 2.74, 41.20 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.91: HA LEU 17 + HB2 ASP 18 OK 91 100 100 91 4.1-4.6 8854/3.0=43, 483/8849=35...(7) HA LEU 17 - HB3 ASP 18 far 0 100 0 - 5.5-5.7 Violated in 20 structures by 0.47 A. Peak 8854 from cnoeabs.peaks (5.05, 4.55, 56.94 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.93: HA LEU 17 + HA ASP 18 OK 93 100 100 93 4.3-4.4 8853/3.0=80, 483/8852=30...(5) HA GLN 27 - HA ASP 65 far 0 75 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 8855 from cnoeabs.peaks (8.66, 8.65, 52.28 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 8856 from cnoeabs.peaks (7.64, 4.50, 55.95 ppm; 3.71 A): 2 out of 4 assignments used, quality = 0.88: HE21 GLN 19 + HA GLN 19 OK 74 99 90 83 2.5-5.6 5.1=38, 3.5/533=34...(7) HD21 ASN 20 + HA GLN 19 OK 54 99 70 78 3.7-6.3 ~8858=25, ~8857=25...(8) HE3 TRP 16 - HA GLN 19 far 0 61 0 - 6.8-11.8 H LYS 84 - HA GLN 19 far 0 96 0 - 7.2-10.5 Violated in 6 structures by 0.03 A. Peak 8857 from cnoeabs.peaks (6.54, 2.26, 29.89 ppm; 5.11 A): 1 out of 1 assignment used, quality = 0.98: HD22 ASN 20 + HB2 GLN 19 OK 98 99 100 99 2.6-5.1 8858/1.8=80, 5.7/6234=52...(13) Violated in 2 structures by 0.00 A. Peak 8858 from cnoeabs.peaks (6.55, 1.98, 29.89 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.92: HD22 ASN 20 + HB3 GLN 19 OK 92 93 100 99 2.7-5.1 8857/1.8=79, 5.7/531=46...(14) Violated in 1 structures by 0.00 A. Peak 8865 from cnoeabs.peaks (-0.34, 0.31, 20.01 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.97: QG2 ILE 77 + QG1 VAL 21 OK 97 97 100 100 2.4-3.3 9972=96, 3.2/8511=66...(19) Violated in 0 structures by 0.00 A. Peak 8866 from cnoeabs.peaks (0.94, 0.31, 20.01 ppm; 4.24 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 76 + QG1 VAL 21 OK 100 100 100 100 4.0-4.9 8500/2.1=96...(15) QG1 VAL 14 + QG1 VAL 21 OK 88 100 100 88 4.0-5.2 8121/2.1=42, 2.1/8119=39...(11) HB2 LEU 15 - QG1 VAL 21 far 0 96 0 - 6.2-7.7 QG2 THR 74 - QG1 VAL 21 far 0 92 0 - 7.4-8.1 Violated in 0 structures by 0.00 A. Peak 8867 from cnoeabs.peaks (1.45, 0.31, 20.01 ppm; 4.33 A): 2 out of 5 assignments used, quality = 1.00: HB ILE 77 + QG1 VAL 21 OK 97 98 100 100 4.6-5.2 2.1/8865=77, 3.0/8511=74...(10) QB ALA 47 + QG1 VAL 21 OK 89 91 100 99 3.9-5.0 9293=89, 8304/9976=60...(10) HG2 PRO 43 - QG1 VAL 21 far 0 73 0 - 6.1-7.6 QB ALA 45 - QG1 VAL 21 far 0 92 0 - 7.1-8.1 HB3 LEU 51 - QG1 VAL 21 far 0 65 0 - 8.6-11.0 Violated in 3 structures by 0.02 A. Peak 8868 from cnoeabs.peaks (1.58, 0.31, 20.01 ppm; 4.60 A): 1 out of 5 assignments used, quality = 1.00: HG13 ILE 77 + QG1 VAL 21 OK 100 100 100 100 2.7-4.5 2.1/9976=92, 3.1/8865=70...(12) HG2 ARG 44 - QG1 VAL 21 far 5 100 5 - 5.6-9.8 HG3 ARG 44 - QG1 VAL 21 far 0 100 0 - 6.1-10.1 HB3 LEU 83 - QG1 VAL 21 far 0 91 0 - 6.8-9.8 HB3 LYS 13 - QG1 VAL 21 far 0 90 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 8869 from cnoeabs.peaks (3.15, 0.70, 22.15 ppm; 5.03 A): 2 out of 5 assignments used, quality = 0.99: HB3 TRP 42 + QG2 VAL 21 OK 89 98 100 91 4.8-6.1 8117/2.1=49...(5) HB2 TRP 16 + QG2 VAL 21 OK 87 91 100 95 4.9-6.5 3.0/10988=75...(7) HB2 TRP 42 - QG2 VAL 21 far 10 98 10 - 6.1-7.3 HB3 PHE 99 - QG2 VAL 21 far 0 61 0 - 8.3-9.9 HB3 ASP 46 - QG2 VAL 21 far 0 99 0 - 9.9-12.0 Violated in 7 structures by 0.07 A. Peak 8870 from cnoeabs.peaks (3.40, 0.70, 22.15 ppm; 4.51 A): 1 out of 3 assignments used, quality = 1.00: HA ILE 77 + QG2 VAL 21 OK 100 100 100 100 3.0-4.2 8511/2.1=91, ~8865=42...(13) HB3 TRP 48 - QG2 VAL 21 far 0 99 0 - 7.5-10.0 HB3 PHE 40 - QG2 VAL 21 far 0 100 0 - 8.0-9.1 Violated in 0 structures by 0.00 A. Peak 8871 from cnoeabs.peaks (3.79, 0.70, 22.15 ppm; 4.47 A): 2 out of 8 assignments used, quality = 0.97: HA TRP 80 + QG2 VAL 21 OK 88 88 100 99 4.3-5.7 11103/2.1=54...(14) HB3 TRP 16 + QG2 VAL 21 OK 76 96 90 89 4.6-6.1 3.0/10988=62...(7) HB2 PHE 79 - QG2 VAL 21 far 10 100 10 - 5.7-8.1 HA ALA 73 - QG2 VAL 21 far 0 95 0 - 6.5-7.3 HB3 SER 105 - QG2 VAL 21 far 0 94 0 - 7.3-9.0 HA LYS 84 - QG2 VAL 21 far 0 99 0 - 7.4-9.4 HB2 SER 105 - QG2 VAL 21 far 0 95 0 - 7.8-9.9 HA ARG 44 - QG2 VAL 21 far 0 85 0 - 9.6-11.2 Violated in 9 structures by 0.13 A. Peak 8872 from cnoeabs.peaks (5.10, 0.31, 20.01 ppm; 5.70 A): 1 out of 2 assignments used, quality = 0.98: HA ASN 20 + QG1 VAL 21 OK 98 99 100 99 3.5-4.4 3.6/6267=92, 8873/2.1=41...(7) HA ASP 46 - QG1 VAL 21 far 11 73 15 - 6.5-8.1 Violated in 0 structures by 0.00 A. Peak 8873 from cnoeabs.peaks (5.08, 0.70, 22.15 ppm; 5.19 A): 2 out of 3 assignments used, quality = 0.87: HA ASN 20 + QG2 VAL 21 OK 64 87 100 74 5.1-5.5 8872/2.1=62, 3.0/8885=16...(4) HA LEU 17 + QG2 VAL 21 OK 64 75 100 86 5.3-6.4 ~8841=41, 10302/10988=34...(6) HA PHE 99 - QG2 VAL 21 far 0 88 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 8875 from cnoeabs.peaks (7.29, 0.31, 20.01 ppm; 4.44 A): 3 out of 8 assignments used, quality = 0.98: HE3 TRP 80 + QG1 VAL 21 OK 95 98 100 97 2.8-5.3 4.2/11272=51...(12) H ASN 20 + QG1 VAL 21 OK 32 90 40 91 5.5-6.2 4.6/6267=52, 3.0/8872=42...(11) HH2 TRP 42 + QG1 VAL 21 OK 30 98 40 76 5.2-7.0 5.0/10860=42...(6) QE PHE 104 - QG1 VAL 21 far 0 90 0 - 7.0-9.5 QE PHE 79 - QG1 VAL 21 far 0 95 0 - 7.1-9.8 QD PHE 99 - QG1 VAL 21 far 0 98 0 - 8.1-8.8 HE3 TRP 48 - QG1 VAL 21 far 0 95 0 - 9.2-11.0 HE22 GLN 86 - QG1 VAL 21 far 0 95 0 - 9.6-10.9 Violated in 6 structures by 0.06 A. Peak 8876 from cnoeabs.peaks (7.65, 0.31, 20.01 ppm; 5.49 A): 2 out of 5 assignments used, quality = 0.78: HE3 TRP 16 + QG1 VAL 21 OK 58 79 100 74 4.9-6.6 ~8884=56, 8839/8866=15...(5) HD21 ASN 20 + QG1 VAL 21 OK 48 95 80 63 4.9-7.2 4.4/8872=54, 5.7/8875=11 QD PHE 79 - QG1 VAL 21 poor 17 68 25 - 6.4-8.0 H LYS 84 - QG1 VAL 21 far 5 100 5 - 6.9-8.2 HE21 GLN 19 - QG1 VAL 21 far 0 92 0 - 7.9-10.8 Violated in 9 structures by 0.08 A. Peak 8879 from cnoeabs.peaks (9.21, -0.02, 33.22 ppm; 5.20 A): 1 out of 2 assignments used, quality = 0.98: HE1 TRP 80 + HB VAL 21 OK 98 99 100 100 3.0-4.9 10519=92, 10520/2.1=76...(4) H TRP 16 - HB VAL 21 far 0 59 0 - 6.8-8.2 Violated in 0 structures by 0.00 A. Peak 8880 from cnoeabs.peaks (9.29, 0.31, 20.01 ppm; 4.96 A): 1 out of 2 assignments used, quality = 0.96: H TRP 42 + QG1 VAL 21 OK 96 97 100 99 3.0-4.9 9235=83, 8877/6267=55...(9) H PHE 41 - QG1 VAL 21 far 0 91 0 - 6.5-8.0 Violated in 0 structures by 0.00 A. Peak 8881 from cnoeabs.peaks (8.88, 0.70, 22.15 ppm; 4.45 A): 2 out of 4 assignments used, quality = 1.00: H TRP 80 + QG2 VAL 21 OK 99 100 100 99 4.4-5.5 7153/8870=53...(11) H LEU 15 + QG2 VAL 21 OK 87 97 100 89 3.7-4.3 10804/11149=52...(4) H SER 105 - QG2 VAL 21 far 0 96 0 - 7.1-8.7 H LYS 13 - QG2 VAL 21 far 0 84 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 8882 from cnoeabs.peaks (9.23, 0.70, 22.15 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.82: HE1 TRP 80 + QG2 VAL 21 OK 82 82 100 100 3.0-4.7 10520=82, 10519/2.1=72...(12) Violated in 0 structures by 0.00 A. Peak 8884 from cnoeabs.peaks (7.44, 0.70, 22.15 ppm; 4.35 A): 1 out of 4 assignments used, quality = 0.88: HZ3 TRP 16 + QG2 VAL 21 OK 88 100 100 88 2.0-4.8 9915/8500=66...(8) HZ2 TRP 16 - QG2 VAL 21 poor 19 81 45 52 4.4-6.8 7.6/10988=18...(6) HE22 GLN 89 - QG2 VAL 21 far 5 99 5 - 5.6-15.5 H VAL 25 - QG2 VAL 21 far 0 100 0 - 10.0-10.7 Violated in 1 structures by 0.02 A. Peak 8885 from cnoeabs.peaks (7.31, 0.70, 22.15 ppm; 4.67 A): 3 out of 9 assignments used, quality = 0.99: HE3 TRP 80 + QG2 VAL 21 OK 97 100 100 97 3.8-5.5 4.2/11271=47...(10) QE PHE 104 + QG2 VAL 21 OK 45 100 65 69 4.8-7.8 9916/8500=38...(6) H ASN 20 + QG2 VAL 21 OK 36 100 40 90 5.5-6.7 6245/4.0=54...(8) QE PHE 79 - QG2 VAL 21 far 10 100 10 - 6.0-9.1 QD PHE 99 - QG2 VAL 21 far 0 100 0 - 6.5-7.7 HE22 GLN 81 - QG2 VAL 21 far 0 82 0 - 7.0-10.6 HH2 TRP 42 - QG2 VAL 21 far 0 77 0 - 7.6-9.1 HZ3 TRP 42 - QG2 VAL 21 far 0 77 0 - 8.2-9.3 HE22 GLN 86 - QG2 VAL 21 far 0 70 0 - 8.9-10.6 Violated in 2 structures by 0.00 A. Peak 8886 from cnoeabs.peaks (9.31, 5.61, 47.96 ppm; 4.54 A): 2 out of 2 assignments used, quality = 1.00: H PHE 41 + HA ALA 22 OK 99 100 100 100 4.4-5.8 3.0/8133=76, 8285/2.1=61...(8) H TRP 42 + HA ALA 22 OK 96 98 100 98 3.2-4.2 9236/2.1=71...(8) Violated in 0 structures by 0.00 A. Peak 8887 from cnoeabs.peaks (8.90, 0.13, 21.17 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.96: H LEU 15 + QB ALA 22 OK 96 100 100 96 2.9-3.5 8820/2.9=43, 4.8/8125=35...(13) H ALA 24 - QB ALA 22 far 9 90 10 - 5.3-5.8 H SER 105 - QB ALA 22 far 0 70 0 - 7.1-8.0 H TRP 80 - QB ALA 22 far 0 96 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 8888 from cnoeabs.peaks (9.32, 0.13, 21.17 ppm; 3.98 A): 2 out of 2 assignments used, quality = 1.00: H PHE 41 + QB ALA 22 OK 98 99 100 99 3.4-4.3 3.0/8132=66...(11) H TRP 42 + QB ALA 22 OK 93 95 100 98 3.3-4.1 9236=61, 3.6/8132=57...(10) Violated in 0 structures by 0.00 A. Peak 8889 from cnoeabs.peaks (7.71, 0.13, 21.17 ppm; 4.84 A): 1 out of 4 assignments used, quality = 1.00: H TYR 39 + QB ALA 22 OK 100 100 100 100 4.7-6.3 4.0/8129=74, 4.0/8130=71...(6) HE3 TRP 16 - QB ALA 22 far 12 77 15 - 5.7-7.8 H LEU 51 - QB ALA 22 far 0 96 0 - 8.4-9.3 QD PHE 79 - QB ALA 22 far 0 87 0 - 10.0-11.7 Violated in 19 structures by 0.78 A. Peak 8890 from cnoeabs.peaks (6.36, 0.13, 21.17 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 39 + QB ALA 22 OK 99 99 100 100 2.6-4.3 2.2/8134=92, 4.4/8129=58...(12) HE21 GLN 50 - QB ALA 22 far 0 98 0 - 8.2-10.7 Violated in 0 structures by 0.00 A. Peak 8891 from cnoeabs.peaks (6.89, 5.61, 47.96 ppm; 5.06 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 41 + HA ALA 22 OK 99 99 100 100 3.6-5.5 3.7/8133=77, ~11151=70...(11) H LEU 17 - HA ALA 22 poor 8 77 30 33 5.8-7.4 4.8/10307=20, 8135/2.1=15 HH2 TRP 80 - HA ALA 22 far 0 96 0 - 8.9-10.4 Violated in 6 structures by 0.08 A. Peak 8896 from cnoeabs.peaks (9.05, 5.50, 58.37 ppm; 4.96 A): 1 out of 1 assignment used, quality = 0.89: H PHE 40 + HA ILE 23 OK 89 89 100 100 4.1-4.7 8562/3.0=79, 9212/4.0=54...(14) Violated in 0 structures by 0.00 A. Peak 8898 from cnoeabs.peaks (7.29, 0.80, 17.01 ppm; 5.73 A): 6 out of 21 assignments used, quality = 0.98: QD PHE 99 + QG2 ILE 23 OK 67 96 90 78 6.7-7.3 10168/8141=43...(9) QE PHE 79 + QG2 ILE 90 OK 60 76 80 98 3.3-10.0 10685/3.2=92...(7) QE PHE 104 + QG2 ILE 23 OK 56 85 95 69 5.3-7.3 8817/8140=21...(8) QE PHE 10 + QG2 ILE 28 OK 42 54 100 79 6.5-6.9 6.5/8709=25, 5.6/8716=21...(8) HZ PHE 79 + QG2 ILE 90 OK 25 50 55 92 3.7-10.9 ~10685=71, ~9484=41...(7) HE3 TRP 80 + QG2 ILE 23 OK 23 96 40 58 6.8-8.8 8885/11149=40, 8875/11148=29 HE22 GLN 86 - QG2 ILE 90 poor 16 82 20 - 6.5-10.1 HE3 TRP 80 - QG2 ILE 90 poor 16 81 20 - 5.1-15.2 QE PHE 104 - QG2 ILE 90 poor 11 69 65 23 3.9-10.7 10509/3.2=11...(3) QD PHE 99 - QG2 ILE 90 poor 9 81 45 25 3.9-13.3 10914/3.2=23 H ASN 20 - QG2 ILE 90 far 3 69 5 - 7.2-14.2 H PHE 99 - QG2 ILE 90 lone 0 63 35 2 5.9-14.6 HH2 TRP 60 - QG2 ILE 28 far 0 67 0 - 7.5-8.6 HH2 TRP 42 - QG2 ILE 23 far 0 99 0 - 7.8-8.9 HZ PHE 10 - QG2 ILE 28 far 0 57 0 - 7.8-8.4 QE PHE 79 - QG2 ILE 23 far 0 92 0 - 8.2-10.1 HE3 TRP 48 - QG2 ILE 23 far 0 97 0 - 8.2-9.1 HE3 TRP 60 - QG2 ILE 28 far 0 85 0 - 8.6-10.0 HZ2 TRP 48 - QG2 ILE 23 far 0 70 0 - 8.9-9.8 H ASN 20 - QG2 ILE 23 far 0 85 0 - 9.1-9.9 H PHE 99 - QG2 ILE 23 far 0 79 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 8902 from cnoeabs.peaks (7.12, 1.72, 25.35 ppm; 4.44 A): 1 out of 4 assignments used, quality = 1.00: QD PHE 40 + HG12 ILE 23 OK 100 100 100 100 2.2-3.6 8904/2.1=79, 8903/1.8=72...(19) HZ PHE 40 - HG LEU 55 far 0 50 0 - 6.2-8.1 HZ PHE 40 - HG12 ILE 23 far 0 71 0 - 6.3-7.6 QD PHE 40 - HG LEU 55 far 0 80 0 - 6.9-8.6 Violated in 0 structures by 0.00 A. Peak 8903 from cnoeabs.peaks (7.13, 1.23, 25.35 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 40 + HG13 ILE 23 OK 100 100 100 100 3.5-5.0 8902/1.8=82, 8904/2.1=78...(13) HZ PHE 40 - HG13 ILE 23 far 0 57 0 - 7.8-9.2 Violated in 5 structures by 0.03 A. Peak 8904 from cnoeabs.peaks (7.11, 0.75, 13.70 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.98: QD PHE 40 + QD1 ILE 23 OK 98 99 100 100 2.9-4.1 8902/2.1=63...(23) HZ PHE 40 - QD1 ILE 23 far 0 85 0 - 6.2-7.5 HH2 TRP 48 - QD1 ILE 23 far 0 61 0 - 7.9-8.8 Violated in 1 structures by 0.00 A. Peak 8905 from cnoeabs.peaks (9.07, 1.23, 25.35 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: H PHE 40 + HG13 ILE 23 OK 100 100 100 100 4.1-4.9 9212/1.8=85, 8562/635=76...(11) Violated in 3 structures by 0.00 A. Peak 8906 from cnoeabs.peaks (9.08, 1.72, 25.35 ppm; 4.99 A): 1 out of 1 assignment used, quality = 0.98: H PHE 40 + HG12 ILE 23 OK 98 98 100 100 3.3-4.1 9212=98, 8905/1.8=80...(16) Violated in 0 structures by 0.00 A. Peak 8907 from cnoeabs.peaks (7.69, 0.75, 13.70 ppm; 4.74 A): 1 out of 6 assignments used, quality = 0.98: H LEU 51 + QD1 ILE 23 OK 98 100 100 98 3.9-4.6 9404/8058=55...(15) H TYR 39 - QD1 ILE 23 far 0 92 0 - 7.4-8.8 H VAL 69 - QD1 ILE 23 far 0 99 0 - 7.8-8.6 H VAL 69 - QD1 ILE 11 far 0 94 0 - 8.2-8.9 HE3 TRP 16 - QD1 ILE 23 far 0 99 0 - 8.5-10.8 QD PHE 79 - QD1 ILE 23 far 0 100 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 8908 from cnoeabs.peaks (8.20, 0.77, 13.56 ppm; 4.48 A): 2 out of 5 assignments used, quality = 0.99: H VAL 29 + QD1 ILE 11 OK 89 100 90 99 4.9-6.2 8181/11213=55...(11) H PHE 10 + QD1 ILE 11 OK 87 87 100 100 5.0-5.7 8737/167=61, 8725/4.2=47...(20) HE3 TRP 42 - QD1 ILE 23 poor 16 62 25 - 5.2-7.2 H LEU 70 - QD1 ILE 23 far 0 79 0 - 6.5-7.1 H PHE 79 - QD1 ILE 23 far 0 55 0 - 8.2-8.9 Violated in 20 structures by 0.28 A. Peak 8909 from cnoeabs.peaks (5.61, 1.72, 25.35 ppm; 5.37 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 22 + HG12 ILE 23 OK 100 100 100 100 4.3-5.0 8910/1.8=86, 8911/623=86...(10) HA TRP 42 - HG12 ILE 23 far 0 100 0 - 7.3-8.9 Violated in 0 structures by 0.00 A. Peak 8910 from cnoeabs.peaks (5.61, 1.23, 25.35 ppm; 5.15 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 22 + HG13 ILE 23 OK 100 100 100 100 3.6-4.1 6281/635=84, 8911/624=83...(11) HA TRP 42 - HG13 ILE 23 far 15 99 15 - 6.3-7.8 Violated in 0 structures by 0.00 A. Peak 8911 from cnoeabs.peaks (5.61, 0.80, 17.01 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.98: HA ALA 22 + QG2 ILE 23 OK 98 100 100 98 3.6-4.0 6281/6285=59, 5.0/620=47...(12) HA TRP 42 - QG2 ILE 23 far 0 99 0 - 6.4-8.1 Violated in 0 structures by 0.00 A. Peak 8912 from cnoeabs.peaks (3.81, 0.80, 17.01 ppm; 3.70 A): 2 out of 17 assignments used, quality = 0.99: HA ALA 73 + QG2 ILE 23 OK 98 100 100 98 3.3-3.8 8919/3.3=47, 2.1/8931=44...(21) HA3 GLY 32 + QG2 ILE 28 OK 35 66 95 56 4.0-5.3 3.0/10336=25...(5) HB3 TRP 16 - QG2 ILE 90 far 10 66 15 - 3.7-8.8 HA TRP 80 - QG2 ILE 90 far 5 55 10 - 5.0-12.0 HA LYS 84 - QG2 ILE 90 far 0 88 0 - 5.2-10.7 HB2 PHE 79 - QG2 ILE 90 far 0 80 0 - 5.7-14.9 HA LYS 98 - QG2 ILE 90 far 0 87 0 - 5.9-14.6 HA3 GLY 97 - QG2 ILE 90 far 0 50 0 - 6.4-13.7 HB3 SER 105 - QG2 ILE 23 far 0 100 0 - 7.2-9.1 HB2 PHE 79 - QG2 ILE 23 far 0 96 0 - 7.4-9.0 HB3 TRP 16 - QG2 ILE 23 far 0 82 0 - 7.5-8.9 HA TRP 80 - QG2 ILE 23 far 0 70 0 - 7.5-8.5 HB2 SER 105 - QG2 ILE 23 far 0 100 0 - 7.5-10.0 HB3 SER 105 - QG2 ILE 90 far 0 86 0 - 8.4-14.5 HB2 SER 105 - QG2 ILE 90 far 0 87 0 - 8.8-14.8 HA ALA 73 - QG2 ILE 90 far 0 87 0 - 9.4-18.7 HA ARG 44 - QG2 ILE 23 far 0 65 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 8913 from cnoeabs.peaks (3.42, 0.80, 17.01 ppm; 4.62 A): 2 out of 5 assignments used, quality = 0.95: HA ILE 77 + QG2 ILE 23 OK 87 91 100 96 3.7-4.5 8870/11149=63...(11) HB3 TRP 48 + QG2 ILE 23 OK 62 85 75 96 4.9-7.2 4.0/11154=60, ~8058=36...(11) HB3 PHE 40 - QG2 ILE 23 far 13 90 15 - 5.9-7.2 HA ILE 77 - QG2 ILE 90 far 0 75 0 - 7.5-15.8 HA GLN 49 - QG2 ILE 23 far 0 59 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 8914 from cnoeabs.peaks (3.41, 1.72, 25.35 ppm; 4.85 A): 2 out of 5 assignments used, quality = 0.99: HB3 PHE 40 + HG12 ILE 23 OK 97 97 100 100 4.1-5.6 1.8/8915=85, 2.5/8902=80...(16) HB3 TRP 48 + HG12 ILE 23 OK 61 95 65 99 5.4-7.5 ~8058=56, 9322/8513=51...(13) HA ILE 77 - HG12 ILE 23 far 0 98 0 - 7.3-8.4 HB3 TRP 48 - HG LEU 55 far 0 71 0 - 9.6-11.3 HB3 PHE 40 - HG LEU 55 far 0 74 0 - 9.7-11.9 Violated in 6 structures by 0.04 A. Peak 8915 from cnoeabs.peaks (2.67, 1.72, 25.35 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.98: HB2 PHE 40 + HG12 ILE 23 OK 98 99 100 100 2.5-3.8 2.5/8902=74...(18) HB3 PHE 10 - HG LEU 55 far 7 74 10 - 5.9-7.2 HB3 ASP 65 - HG LEU 55 far 0 67 0 - 8.1-9.8 HB2 PHE 40 - HG LEU 55 far 0 76 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 8916 from cnoeabs.peaks (2.68, 1.23, 25.35 ppm; 5.10 A): 2 out of 3 assignments used, quality = 0.97: HB2 PHE 40 + HG13 ILE 23 OK 96 96 100 100 3.1-4.6 8915/1.8=90, 2.5/8903=82...(16) HB2 ASN 87 + HG2 LYS 88 OK 29 41 100 70 4.7-6.1 3383/4.9=64, ~10062=16 HB2 ASP 82 - HG2 LYS 88 poor 17 45 75 51 5.4-8.6 10577/10563=33...(4) Violated in 0 structures by 0.00 A. Peak 8917 from cnoeabs.peaks (2.65, 0.75, 13.70 ppm; 4.51 A): 2 out of 6 assignments used, quality = 1.00: HB2 PHE 40 + QD1 ILE 23 OK 99 99 100 100 3.6-4.7 2.5/8904=77...(19) HB3 PHE 10 + QD1 ILE 11 OK 88 95 95 98 5.6-6.0 6083/4.9=50, ~8060=37...(15) HG3 GLN 72 - QD1 ILE 23 far 5 91 5 - 6.0-8.2 HG3 GLN 72 - QD1 ILE 11 far 0 83 0 - 8.7-9.4 HB3 PHE 10 - QD1 ILE 23 far 0 100 0 - 8.8-9.8 HB3 GLN 81 - QD1 ILE 23 far 0 85 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 8918 from cnoeabs.peaks (3.40, 0.75, 13.70 ppm; 4.03 A): 3 out of 3 assignments used, quality = 0.99: HB3 TRP 48 + QD1 ILE 23 OK 96 98 100 98 2.7-4.7 3.0/8058=61, 3.9/8746=44...(16) HB3 PHE 40 + QD1 ILE 23 OK 54 99 55 100 4.6-6.1 2.5/8904=64...(18) HA ILE 77 + QD1 ILE 23 OK 34 99 40 85 5.2-6.1 3.2/8936=51, 3.9/8546=39...(7) Violated in 2 structures by 0.01 A. Peak 8919 from cnoeabs.peaks (3.81, 0.75, 13.70 ppm; 4.07 A): 1 out of 8 assignments used, quality = 1.00: HA ALA 73 + QD1 ILE 23 OK 100 100 100 100 3.5-4.1 10495=96, 2.1/8057=63...(17) HA3 GLY 32 - QD1 ILE 11 far 0 71 0 - 6.2-7.9 HB2 SER 105 - QD1 ILE 11 far 0 95 0 - 7.6-10.7 HB3 SER 105 - QD1 ILE 11 far 0 94 0 - 9.0-9.9 HB2 SER 105 - QD1 ILE 23 far 0 100 0 - 9.2-12.2 HB2 PHE 79 - QD1 ILE 23 far 0 96 0 - 9.3-10.7 HB3 SER 105 - QD1 ILE 23 far 0 100 0 - 9.5-11.3 HA TRP 80 - QD1 ILE 23 far 0 70 0 - 9.7-10.9 Violated in 1 structures by 0.00 A. Peak 8920 from cnoeabs.peaks (5.51, 5.51, 58.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 23 + HA ILE 23 OK 100 100 - 100 Peak 8925 from cnoeabs.peaks (0.50, 5.50, 58.37 ppm; 4.26 A): 2 out of 3 assignments used, quality = 1.00: QG2 VAL 14 + HA ILE 23 OK 100 100 100 100 2.1-3.3 8084=99, 2.1/8814=70...(15) QD2 LEU 51 + HA ILE 23 OK 56 88 75 85 4.4-6.1 8139/3.0=28, 9401/4.2=26...(9) HG12 ILE 77 - HA ILE 23 far 15 100 15 - 5.5-6.6 Violated in 0 structures by 0.00 A. Peak 8926 from cnoeabs.peaks (0.13, 5.50, 58.37 ppm; 4.97 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 22 + HA ILE 23 OK 100 100 100 100 3.8-4.1 4.9=100 QD1 LEU 15 + HA ILE 23 OK 47 98 60 80 4.0-7.1 4.8/8829=49...(4) Violated in 0 structures by 0.00 A. Peak 8927 from cnoeabs.peaks (0.21, 5.50, 58.37 ppm; 5.26 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 24 + HA ILE 23 OK 98 98 100 100 3.7-3.9 2.9/6292=98, 2.1/8956=83...(15) QG1 VAL 102 + HA ILE 23 OK 88 94 100 94 4.6-5.4 8527/8084=77...(6) Violated in 0 structures by 0.00 A. Peak 8929 from cnoeabs.peaks (1.53, 1.77, 41.91 ppm; 3.96 A): 3 out of 3 assignments used, quality = 1.00: QB ALA 73 + HB ILE 23 OK 97 99 100 98 3.2-3.9 8057/617=54, 8931/2.1=45...(16) HG LEU 12 + HB ILE 23 OK 97 100 100 97 3.1-3.7 2.1/8777=44, 8931/2.1=42...(21) HG13 ILE 77 + HB ILE 23 OK 50 59 90 93 4.4-5.8 ~8513=29, 2.1/8930=27...(15) Violated in 0 structures by 0.00 A. Peak 8930 from cnoeabs.peaks (0.62, 1.77, 41.91 ppm; 4.08 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 12 + HB ILE 23 OK 98 99 100 98 3.3-4.2 8777=61, 2.1/8929=29...(21) QD1 ILE 77 + HB ILE 23 OK 66 70 100 95 3.7-4.6 8546/645=43, 8513/629=34...(15) Violated in 0 structures by 0.00 A. Peak 8931 from cnoeabs.peaks (1.52, 0.80, 17.01 ppm; 2.93 A): 2 out of 11 assignments used, quality = 0.98: QB ALA 73 + QG2 ILE 23 OK 90 100 100 90 3.0-3.5 8057/3.3=33, 2.1/8912=31...(22) HG LEU 12 + QG2 ILE 23 OK 83 100 100 84 3.3-4.2 ~8777=16, 8929/2.1=14...(24) HD3 LYS 88 - QG2 ILE 90 far 13 88 15 - 3.4-9.3 HD2 LYS 88 - QG2 ILE 90 far 9 88 10 - 3.3-9.6 HB3 LEU 83 - QG2 ILE 90 far 5 53 10 - 4.4-8.4 HB3 LEU 51 - QG2 ILE 23 far 0 61 0 - 5.8-7.6 HB3 LYS 84 - QG2 ILE 90 far 0 87 0 - 7.0-12.5 HG LEU 109 - QG2 ILE 28 far 0 86 0 - 7.6-23.9 HB3 LEU 109 - QG2 ILE 28 far 0 59 0 - 7.8-23.4 QB ALA 73 - QG2 ILE 90 far 0 88 0 - 9.4-17.0 HG LEU 12 - QG2 ILE 90 far 0 87 0 - 9.4-17.7 Violated in 18 structures by 0.13 A. Peak 8932 from cnoeabs.peaks (0.47, 1.72, 25.35 ppm; 3.47 A): 4 out of 6 assignments used, quality = 0.99: QD2 LEU 51 + HG12 ILE 23 OK 95 100 100 95 3.1-4.5 8144/2.1=41, 8324=32...(24) QD2 LEU 51 + HG LEU 55 OK 40 79 60 83 4.1-5.7 8324=16, 9955/2.1=15...(22) QG2 VAL 14 + HG12 ILE 23 OK 37 79 55 86 4.7-5.4 8140/623=27...(13) HB2 LYS 52 + HG LEU 55 OK 24 80 40 74 4.6-6.6 10430/2.1=22, ~11008=13...(16) HG12 ILE 77 - HG12 ILE 23 far 0 82 0 - 5.1-6.2 QD2 LEU 15 - HG12 ILE 23 far 0 73 0 - 7.6-9.7 Violated in 7 structures by 0.04 A. Peak 8933 from cnoeabs.peaks (0.59, 1.23, 25.35 ppm; 4.36 A): 4 out of 5 assignments used, quality = 1.00: QD1 ILE 77 + HG13 ILE 23 OK 99 99 100 100 2.4-3.6 10789/8305=71...(15) QD2 LEU 12 + HG13 ILE 23 OK 53 70 80 95 5.3-6.2 8546/2.1=40, 8777/3.0=35...(17) QD1 LEU 83 + HG2 LYS 88 OK 44 44 100 100 3.9-5.5 ~10075=62, ~10565=50...(29) QD2 LEU 83 + HG2 LYS 88 OK 28 28 100 100 2.0-3.6 10565/3.0=64...(31) HB2 PRO 43 - HG13 ILE 23 far 0 99 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 8935 from cnoeabs.peaks (-0.13, 0.75, 13.70 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 70 + QD1 ILE 23 OK 97 99 100 98 3.9-4.6 8496/8057=47...(16) QD2 LEU 70 - QD1 ILE 11 far 0 93 0 - 9.4-10.3 Violated in 9 structures by 0.09 A. Peak 8936 from cnoeabs.peaks (-0.33, 0.75, 13.70 ppm; 4.36 A): 1 out of 1 assignment used, quality = 0.96: QG2 ILE 77 + QD1 ILE 23 OK 96 100 100 96 4.2-4.8 3.2/8546=52, ~8513=34...(19) Violated in 13 structures by 0.10 A. Peak 8939 from cnoeabs.peaks (1.00, 4.25, 50.30 ppm; 4.63 A): 2 out of 3 assignments used, quality = 1.00: QG2 THR 37 + HA ALA 24 OK 99 100 100 99 4.1-5.3 8266/654=74, 3.0/8955=72...(15) QG1 VAL 25 + HA ALA 24 OK 84 85 100 98 4.7-5.5 4.0/654=69, 2.1/10314=36...(19) HB3 GLN 50 - HA ALA 24 poor 9 77 35 35 5.6-7.6 10754/8966=11...(6) Violated in 6 structures by 0.02 A. Peak 8942 from cnoeabs.peaks (1.14, 5.11, 60.23 ppm; 4.11 A): 3 out of 6 assignments used, quality = 0.90: HG2 LYS 13 + HA VAL 25 OK 64 99 85 76 3.6-5.7 4.9/10800=40...(6) HG3 LYS 13 + HA VAL 25 OK 57 99 80 73 3.6-6.9 4.9/10800=40...(6) HG LEU 51 + HA VAL 25 OK 39 82 50 94 3.8-7.4 ~10911=24, 2.1/662=21...(24) HB2 LEU 51 - HA VAL 25 far 7 70 10 - 5.1-8.1 QD1 LEU 36 - HA VAL 25 far 0 98 0 - 6.7-7.1 HB VAL 14 - HA VAL 25 far 0 96 0 - 8.2-9.4 Violated in 2 structures by 0.05 A. Peak 8943 from cnoeabs.peaks (0.45, 1.71, 35.27 ppm; 5.08 A): 2 out of 6 assignments used, quality = 0.99: QD1 LEU 55 + HB VAL 25 OK 95 95 100 100 3.6-4.3 2.1/8150=92, ~8071=61...(22) QD2 LEU 51 + HB VAL 25 OK 78 79 100 99 2.3-4.8 10911/2.1=51, 2.1/668=35...(24) HG3 LYS 98 - HB3 LYS 88 far 4 72 5 - 6.3-12.5 QD1 LEU 70 - HB VAL 25 far 0 84 0 - 6.8-8.6 HB2 LYS 52 - HB VAL 25 far 0 85 0 - 8.4-10.3 QD2 LEU 15 - HB VAL 25 far 0 100 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 8944 from cnoeabs.peaks (1.53, 0.97, 22.57 ppm; 3.65 A): 1 out of 11 assignments used, quality = 0.59: HG LEU 36 + QG1 VAL 25 OK 59 61 100 97 2.7-4.1 2.1/8247=46, 2.1/9170=41...(21) HG LEU 12 - QG1 VAL 25 far 5 100 5 - 5.1-7.3 QB ALA 73 - QG1 VAL 25 far 5 100 5 - 5.0-6.9 HG LEU 12 - QG1 VAL 14 far 0 51 0 - 5.2-5.7 QB ALA 73 - QG1 VAL 14 far 0 50 0 - 5.6-6.7 HB3 LYS 58 - QG1 VAL 25 far 0 85 0 - 7.2-8.1 HB3 LEU 83 - QG1 VAL 14 far 0 34 0 - 7.6-10.1 HD3 LYS 88 - QG1 VAL 14 far 0 49 0 - 8.6-14.2 HB3 LYS 84 - QG1 VAL 14 far 0 48 0 - 9.2-12.5 HG LEU 109 - QG1 VAL 14 far 0 49 0 - 9.5-19.4 HD2 LYS 88 - QG1 VAL 14 far 0 49 0 - 9.6-13.2 Violated in 1 structures by 0.02 A. Peak 8945 from cnoeabs.peaks (1.43, 0.97, 22.57 ppm; 3.71 A): 2 out of 9 assignments used, quality = 0.86: HB2 LEU 36 + QG1 VAL 25 OK 70 71 100 99 1.9-4.2 3.0/8944=58, 1.8/8245=42...(23) HG13 ILE 11 + QG1 VAL 25 OK 53 100 75 71 3.8-5.4 6091/8756=27...(9) HG LEU 70 - QG1 VAL 25 far 5 100 5 - 4.7-7.6 QB ALA 47 - QG1 VAL 14 far 0 50 0 - 6.0-6.9 HB ILE 77 - QG1 VAL 14 far 0 27 0 - 6.6-7.7 QB ALA 57 - QG1 VAL 25 far 0 96 0 - 6.7-8.0 QB ALA 47 - QG1 VAL 25 far 0 100 0 - 7.2-8.6 HB3 LYS 52 - QG1 VAL 25 far 0 77 0 - 7.2-9.1 HB2 LYS 88 - QG1 VAL 14 far 0 29 0 - 8.8-13.0 Violated in 1 structures by 0.00 A. Peak 8946 from cnoeabs.peaks (1.15, 0.97, 22.57 ppm; 3.32 A): 4 out of 16 assignments used, quality = 1.00: QD1 LEU 36 + QG1 VAL 25 OK 99 100 100 99 3.6-4.8 2.1/8944=57, 9170=48...(27) HB VAL 14 + QG1 VAL 14 OK 36 36 100 100 2.1-2.1 2.1=100 HG LEU 51 + QG1 VAL 25 OK 30 61 55 90 3.4-6.0 2.1/10911=40, 2.1/680=23...(24) HB2 LEU 12 + QG1 VAL 25 OK 25 73 40 84 3.2-5.8 4.5/8805=22, 227/2.1=18...(22) HG3 LYS 13 - QG1 VAL 25 far 0 100 0 - 5.2-8.0 HG2 LYS 13 - QG1 VAL 25 far 0 100 0 - 5.3-7.0 HG3 ARG 66 - QG1 VAL 25 far 0 95 0 - 6.4-8.0 HG3 LYS 13 - QG1 VAL 14 far 0 51 0 - 6.5-7.9 HG2 LYS 13 - QG1 VAL 14 far 0 51 0 - 6.9-7.6 HB2 LYS 98 - QG1 VAL 14 far 0 50 0 - 7.0-9.6 HD3 LYS 98 - QG1 VAL 14 far 0 28 0 - 7.3-10.4 HB2 LEU 12 - QG1 VAL 14 far 0 31 0 - 7.6-8.1 HD3 LYS 52 - QG1 VAL 25 far 0 99 0 - 8.9-10.3 QG2 THR 5 - QG1 VAL 25 far 0 96 0 - 8.9-16.0 HB VAL 14 - QG1 VAL 25 far 0 84 0 - 9.0-10.7 HG LEU 51 - QG1 VAL 14 far 0 25 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 8947 from cnoeabs.peaks (0.33, 0.97, 22.57 ppm; 3.65 A): 4 out of 6 assignments used, quality = 1.00: QD2 LEU 55 + QG1 VAL 25 OK 99 100 100 99 1.8-2.4 8071/2.1=63, 8150/2.1=53...(27) QG2 ILE 61 + QG1 VAL 25 OK 37 99 55 69 4.7-6.2 1921/8949=19...(10) QG1 VAL 21 + QG1 VAL 14 OK 33 43 95 81 4.0-5.2 2.1/8121=37, 8119/2.1=29...(9) QG2 VAL 76 + QG1 VAL 14 OK 29 30 100 97 3.4-4.4 ~10930=45, 9955/2.1=43...(19) HB2 LYS 58 - QG1 VAL 25 far 0 87 0 - 7.2-9.2 QG2 VAL 76 - QG1 VAL 25 far 0 71 0 - 7.9-9.9 Violated in 0 structures by 0.00 A. Peak 8948 from cnoeabs.peaks (0.46, 0.97, 22.57 ppm; 3.92 A): 3 out of 9 assignments used, quality = 0.99: QD2 LEU 51 + QG1 VAL 25 OK 93 95 100 98 2.7-5.1 10911=61, 1480/2.1=28...(23) QD1 LEU 55 + QG1 VAL 25 OK 77 79 100 98 1.9-3.4 ~8071=41, ~8150=40...(24) QD2 LEU 15 + QG1 VAL 14 OK 27 43 80 80 4.5-5.8 3.1/382=24, 404/4.2=23...(10) HG12 ILE 77 - QG1 VAL 14 poor 9 23 40 - 4.8-6.0 QD1 LEU 70 - QG1 VAL 25 far 3 61 5 - 5.4-7.3 QD2 LEU 51 - QG1 VAL 14 far 0 44 0 - 6.5-7.8 HG3 LYS 98 - QG1 VAL 14 far 0 45 0 - 6.8-9.7 HB2 LYS 52 - QG1 VAL 25 far 0 98 0 - 7.7-8.9 QD2 LEU 15 - QG1 VAL 25 far 0 93 0 - 9.0-11.8 Violated in 0 structures by 0.00 A. Peak 8949 from cnoeabs.peaks (0.10, 0.97, 22.57 ppm; 5.05 A): 3 out of 5 assignments used, quality = 0.99: QD1 ILE 61 + QG1 VAL 25 OK 99 100 100 99 4.1-5.1 8249/8247=49...(13) QD1 LEU 15 + QG1 VAL 14 OK 40 44 100 92 4.5-5.8 3.1/382=35, 4.0/366=31...(13) QB ALA 22 + QG1 VAL 14 OK 35 36 100 96 4.3-5.1 8887/4.2=60, ~8815=58...(8) QD1 LEU 15 - QG1 VAL 25 far 0 95 0 - 8.2-11.5 QB ALA 22 - QG1 VAL 25 far 0 84 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 8950 from cnoeabs.peaks (2.65, 0.97, 22.57 ppm; 3.48 A): 1 out of 8 assignments used, quality = 1.00: HB3 PHE 10 + QG1 VAL 25 OK 100 100 100 100 2.4-4.0 8044=82, 1.8/8154=78...(15) HG3 GLN 72 - QG1 VAL 25 far 0 90 0 - 5.7-8.7 HB3 ASP 65 - QG1 VAL 25 far 0 100 0 - 7.3-9.1 HB2 PHE 40 - QG1 VAL 25 far 0 100 0 - 7.8-9.7 HB2 PHE 40 - QG1 VAL 14 far 0 49 0 - 7.9-9.1 HG3 GLN 72 - QG1 VAL 14 far 0 40 0 - 8.5-10.0 HB3 GLN 81 - QG1 VAL 14 far 0 36 0 - 8.5-10.3 HB2 ASP 82 - QG1 VAL 14 far 0 39 0 - 9.4-10.8 Violated in 6 structures by 0.12 A. Peak 8951 from cnoeabs.peaks (2.31, 0.97, 22.57 ppm; 4.82 A): 2 out of 11 assignments used, quality = 0.99: HB2 ASP 26 + QG1 VAL 25 OK 94 97 100 97 4.3-4.9 4.0/6315=78, 3.0/8960=34...(13) HB3 ASP 26 + QG1 VAL 25 OK 90 93 100 97 4.7-5.2 4.0/6315=78, 3.0/8960=34...(12) HG2 GLN 72 - QG1 VAL 25 far 5 98 5 - 5.6-9.5 HG2 GLN 72 - QG1 VAL 14 far 0 47 0 - 7.4-9.6 HB3 GLN 72 - QG1 VAL 14 far 0 34 0 - 7.6-9.5 HB3 GLN 72 - QG1 VAL 25 far 0 79 0 - 7.6-10.7 HB2 GLU 75 - QG1 VAL 14 far 0 26 0 - 7.7-9.3 HB3 GLU 75 - QG1 VAL 14 far 0 27 0 - 7.8-9.4 HG3 GLU 101 - QG1 VAL 14 far 0 38 0 - 9.3-11.0 HG3 GLU 101 - QG1 VAL 25 far 0 87 0 - 9.7-13.4 HB2 ASP 26 - QG1 VAL 14 far 0 46 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 8952 from cnoeabs.peaks (1.97, 0.97, 22.57 ppm; 4.57 A): 4 out of 16 assignments used, quality = 1.00: HB2 GLU 54 + QG1 VAL 25 OK 90 98 100 91 3.5-5.5 8340=39, 1.8/9475=38...(17) HB2 GLN 27 + QG1 VAL 25 OK 89 100 100 89 3.7-5.6 4.0/8974=25...(14) HB3 GLN 27 + QG1 VAL 25 OK 87 99 100 88 3.8-5.9 4.0/8974=25...(14) HB VAL 69 + QG1 VAL 25 OK 81 100 100 81 1.9-5.1 8077/2.1=29, ~10320=26...(12) HG13 ILE 90 - QG1 VAL 14 far 0 45 0 - 6.1-12.1 HB ILE 90 - QG1 VAL 14 far 0 43 0 - 6.4-11.9 HB3 LEU 70 - QG1 VAL 25 far 0 92 0 - 6.6-9.4 HB2 GLN 72 - QG1 VAL 14 far 0 39 0 - 7.4-9.1 HB2 GLN 72 - QG1 VAL 25 far 0 88 0 - 7.5-10.4 HB3 GLN 89 - QG1 VAL 14 far 0 45 0 - 7.6-12.9 HB3 GLU 101 - QG1 VAL 25 far 0 90 0 - 8.3-11.5 HB3 GLU 101 - QG1 VAL 14 far 0 40 0 - 8.6-10.3 HB2 GLU 94 - QG1 VAL 14 far 0 48 0 - 8.8-10.4 HG2 PRO 100 - QG1 VAL 14 far 0 49 0 - 8.8-11.4 HB VAL 69 - QG1 VAL 14 far 0 50 0 - 9.4-9.8 HG3 PRO 100 - QG1 VAL 14 far 0 49 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 8953 from cnoeabs.peaks (3.82, 0.97, 22.57 ppm; 4.59 A): 1 out of 11 assignments used, quality = 0.20: HB3 SER 105 + QG1 VAL 14 OK 20 48 60 69 5.3-6.9 8589/4.0=37, 3.9/8975=14...(9) HA ALA 73 - QG1 VAL 14 poor 17 48 35 - 5.5-6.6 HB2 SER 105 - QG1 VAL 14 far 7 48 15 - 5.9-7.4 HB2 PHE 79 - QG1 VAL 14 poor 6 30 20 - 6.0-8.2 HA ALA 73 - QG1 VAL 25 far 0 99 0 - 7.1-9.5 HB3 SER 107 - QG1 VAL 14 far 0 36 0 - 8.4-13.6 HA GLN 81 - QG1 VAL 14 far 0 24 0 - 8.6-9.8 HA LYS 98 - QG1 VAL 14 far 0 48 0 - 8.6-10.6 HD3 PRO 43 - QG1 VAL 14 far 0 24 0 - 9.1-11.8 HB2 SER 105 - QG1 VAL 25 far 0 99 0 - 9.4-12.6 HA LYS 84 - QG1 VAL 14 far 0 44 0 - 9.8-12.0 Violated in 20 structures by 1.34 A. Peak 8954 from cnoeabs.peaks (4.54, 4.25, 50.30 ppm; 5.27 A): 1 out of 2 assignments used, quality = 0.94: HA TYR 39 + HA ALA 24 OK 94 95 100 99 2.6-4.2 9199/2.1=94...(8) HA ILE 11 - HA ALA 24 far 0 79 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 8955 from cnoeabs.peaks (5.38, 4.25, 50.30 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.83: HG1 THR 37 + HA ALA 24 OK 83 92 100 90 2.4-4.0 8959/654=53, 8957/2.1=31...(10) HA VAL 14 - HA ALA 24 far 0 94 0 - 5.9-6.6 Violated in 0 structures by 0.00 A. Peak 8956 from cnoeabs.peaks (5.50, 4.25, 50.30 ppm; 4.94 A): 1 out of 1 assignment used, quality = 1.00: HA ILE 23 + HA ALA 24 OK 100 100 100 100 4.4-4.6 6292/3.0=95, ~6293=45...(16) Violated in 0 structures by 0.00 A. Peak 8957 from cnoeabs.peaks (5.37, 0.20, 23.38 ppm; 4.69 A): 2 out of 2 assignments used, quality = 1.00: HG1 THR 37 + QB ALA 24 OK 97 98 100 99 2.2-3.9 8955/2.1=84...(12) HA VAL 14 + QB ALA 24 OK 88 99 100 89 4.1-5.1 10317/2.9=44...(11) Violated in 0 structures by 0.00 A. Peak 8960 from cnoeabs.peaks (5.33, 0.97, 22.57 ppm; 3.40 A): 4 out of 6 assignments used, quality = 0.99: HA ASP 26 + QG1 VAL 25 OK 92 95 100 97 3.1-4.0 3.0/6315=59, 8993/2.1=19...(23) HA PHE 10 + QG1 VAL 25 OK 68 99 70 99 3.6-5.2 3.0/8154=55, 3.0/8950=51...(21) HG1 THR 37 + QG1 VAL 25 OK 52 73 100 71 1.9-4.4 2.8/1073=17, 4.7/6456=13...(15) HA VAL 14 + QG1 VAL 14 OK 29 29 100 100 2.4-2.8 3.2=100 HA VAL 14 - QG1 VAL 25 far 0 70 0 - 8.4-9.5 HG1 THR 37 - QG1 VAL 14 far 0 31 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 8961 from cnoeabs.peaks (5.51, 0.97, 22.57 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.50: HA ILE 23 + QG1 VAL 14 OK 50 50 100 100 3.6-4.5 8084/2.1=82, 8829/4.2=50...(15) HA ILE 23 - QG1 VAL 25 far 0 100 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 8962 from cnoeabs.peaks (4.70, 0.97, 22.57 ppm; 4.50 A): 3 out of 7 assignments used, quality = 1.00: HA LEU 12 + QG1 VAL 25 OK 97 98 100 100 2.9-4.8 10292/678=73...(15) HA LEU 36 + QG1 VAL 25 OK 93 95 100 98 4.2-6.0 3.7/8944=68, 3.0/8945=44...(9) HA TRP 16 + QG1 VAL 14 OK 47 47 100 100 3.5-3.9 8833=97, 3.0/8832=49...(8) HA SER 105 - QG1 VAL 14 far 0 35 0 - 6.6-7.9 HA LEU 12 - QG1 VAL 14 far 0 47 0 - 7.4-7.8 HA ILE 90 - QG1 VAL 14 far 0 44 0 - 7.6-11.2 HA ASN 108 - QG1 VAL 14 far 0 49 0 - 9.0-14.5 Violated in 0 structures by 0.00 A. Peak 8966 from cnoeabs.peaks (7.11, 4.25, 50.30 ppm; 4.63 A): 2 out of 2 assignments used, quality = 0.96: QD PHE 40 + HA ALA 24 OK 88 92 100 95 2.4-4.2 6488/8973=49, 9224=46...(17) HZ PHE 40 + HA ALA 24 OK 68 96 90 80 4.1-6.5 3.8/9224=29...(13) Violated in 0 structures by 0.00 A. Peak 8967 from cnoeabs.peaks (7.26, 0.97, 22.57 ppm; 4.18 A): 2 out of 7 assignments used, quality = 0.99: QE PHE 10 + QG1 VAL 25 OK 99 99 100 99 4.2-5.0 2.2/8968=73, 4.4/8154=54...(17) HH2 TRP 60 + QG1 VAL 25 OK 26 100 35 74 5.3-6.5 9587/9170=28...(11) HZ3 TRP 60 - QG1 VAL 25 far 0 61 0 - 6.3-7.9 H PHE 99 - QG1 VAL 14 far 0 51 0 - 6.9-8.3 HZ PHE 79 - QG1 VAL 14 far 0 49 0 - 7.3-10.6 HE22 GLN 86 - QG1 VAL 14 far 0 46 0 - 9.7-11.6 HE3 TRP 48 - QG1 VAL 25 far 0 97 0 - 9.7-11.6 Violated in 16 structures by 0.25 A. Peak 8968 from cnoeabs.peaks (7.04, 0.97, 22.57 ppm; 3.36 A): 1 out of 9 assignments used, quality = 0.99: QD PHE 10 + QG1 VAL 25 OK 99 100 100 99 2.6-3.5 2.5/8154=61, 2.5/8950=57...(25) QE PHE 40 - QG1 VAL 25 poor 20 90 30 74 4.1-6.3 10400=18, 8156/2.1=12...(18) QE PHE 99 - QG1 VAL 14 far 7 50 15 - 3.7-6.5 HD21 ASN 68 - QG1 VAL 25 far 0 99 0 - 5.5-10.1 HE22 GLN 72 - QG1 VAL 25 far 0 95 0 - 6.7-10.2 H LYS 58 - QG1 VAL 25 far 0 71 0 - 7.5-8.5 HE22 GLN 72 - QG1 VAL 14 far 0 44 0 - 8.7-10.8 QE PHE 40 - QG1 VAL 14 far 0 40 0 - 9.0-10.3 HE21 GLN 81 - QG1 VAL 14 far 0 43 0 - 9.8-12.8 Violated in 6 structures by 0.03 A. Peak 8969 from cnoeabs.peaks (7.84, 0.85, 24.01 ppm; 4.80 A): 3 out of 12 assignments used, quality = 0.94: H THR 37 + QG2 VAL 25 OK 89 90 100 100 2.7-5.4 8970/2.1=73, 9195=65...(12) H THR 37 + QD1 LEU 51 OK 35 68 65 80 5.0-8.3 3.9/9193=28, 8970/668=22...(8) H ALA 47 + QD1 LEU 51 OK 20 74 50 54 5.0-8.3 2.9/10321=19...(5) HE22 GLN 49 - QD1 LEU 51 far 4 81 5 - 6.1-8.6 H ARG 66 - QG2 VAL 25 far 0 99 0 - 6.6-7.9 H ARG 66 - QD1 LEU 51 far 0 80 0 - 7.1-10.9 H THR 37 - QD1 LEU 12 far 0 86 0 - 7.1-7.7 H ALA 47 - QD1 LEU 12 far 0 92 0 - 7.6-8.2 HE22 GLN 49 - QG2 VAL 25 far 0 99 0 - 8.6-11.0 H ARG 66 - QD1 LEU 12 far 0 97 0 - 9.0-10.2 H ALA 47 - QG2 VAL 25 far 0 95 0 - 9.1-10.5 HE22 GLN 49 - QD1 LEU 12 far 0 98 0 - 9.6-10.4 Violated in 1 structures by 0.00 A. Peak 8970 from cnoeabs.peaks (7.83, 1.71, 35.27 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.96: H THR 37 + HB VAL 25 OK 96 97 100 99 2.7-5.2 8267/3.8=68, 9195/2.1=64...(10) H ARG 66 - HB VAL 25 far 0 100 0 - 9.5-10.2 Violated in 2 structures by 0.02 A. Peak 8972 from cnoeabs.peaks (6.36, 0.20, 23.38 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 39 + QB ALA 24 OK 99 99 100 100 2.9-6.2 2.2/8147=88, 10747=64...(12) HE21 GLN 50 - QB ALA 24 far 0 98 0 - 8.3-11.2 Violated in 15 structures by 0.64 A. Peak 8973 from cnoeabs.peaks (9.06, 4.25, 50.30 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.99: H PHE 40 + HA ALA 24 OK 99 100 100 100 3.5-4.4 8279/2.1=95, 9221=57...(15) Violated in 0 structures by 0.00 A. Peak 8974 from cnoeabs.peaks (9.17, 0.97, 22.57 ppm; 4.35 A): 3 out of 5 assignments used, quality = 1.00: H GLN 27 + QG1 VAL 25 OK 98 100 100 98 3.7-5.2 4.7/6315=56...(15) H LEU 12 + QG1 VAL 25 OK 67 99 70 97 4.5-6.5 6108/8805=40...(12) H TRP 16 + QG1 VAL 14 OK 49 50 100 98 3.4-4.0 2.9/8833=67, 6159=43...(14) HE1 TRP 80 - QG1 VAL 14 far 2 32 5 - 5.5-7.7 H LEU 12 - QG1 VAL 14 far 0 48 0 - 8.0-8.4 Violated in 0 structures by 0.00 A. Peak 8975 from cnoeabs.peaks (8.88, 0.97, 22.57 ppm; 4.35 A): 3 out of 7 assignments used, quality = 0.96: H LYS 13 + QG1 VAL 25 OK 89 90 100 99 4.4-5.4 8805=69, 8976/6315=65...(10) H LEU 15 + QG1 VAL 14 OK 43 43 100 100 2.4-3.1 4.2=100 H SER 105 + QG1 VAL 14 OK 43 48 100 90 4.3-5.6 3.9/8953=49...(13) H TRP 80 - QG1 VAL 14 poor 12 49 25 - 5.6-6.6 H LYS 13 - QG1 VAL 14 far 0 40 0 - 6.5-6.7 H GLU 101 - QG1 VAL 14 far 0 41 0 - 8.5-9.6 H LEU 15 - QG1 VAL 25 far 0 94 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 8977 from cnoeabs.peaks (7.83, 5.31, 52.61 ppm; 4.52 A): 1 out of 1 assignment used, quality = 0.96: H THR 37 + HA ASP 26 OK 96 96 100 100 2.8-4.1 9179=95, 6447/8547=65...(15) Violated in 0 structures by 0.00 A. Peak 8978 from cnoeabs.peaks (3.96, 2.32, 43.62 ppm; 3.95 A): 2 out of 2 assignments used, quality = 1.00: HB THR 33 + HB3 ASP 26 OK 99 99 100 100 3.0-4.3 8217=99, 2.1/8218=53...(10) HB THR 33 + HB2 ASP 26 OK 99 99 100 100 4.5-5.2 8217/1.8=92, 9113/4.4=40...(11) Violated in 1 structures by 0.01 A. Peak 8985 from cnoeabs.peaks (1.61, 2.33, 43.62 ppm; 4.26 A): 2 out of 6 assignments used, quality = 1.00: HB ILE 11 + HB3 ASP 26 OK 95 95 100 100 3.3-4.4 ~8050=61, 8049=47...(31) HB ILE 11 + HB2 ASP 26 OK 94 94 100 100 2.2-3.4 2.1/11205=47...(34) HB3 LYS 13 - HB2 ASP 26 far 5 96 5 - 5.7-6.7 HB ILE 28 - HB3 ASP 26 far 0 100 0 - 6.5-7.2 HB3 LYS 13 - HB3 ASP 26 far 0 97 0 - 6.9-7.8 HB ILE 28 - HB2 ASP 26 far 0 99 0 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 8986 from cnoeabs.peaks (1.42, 2.33, 43.62 ppm; 4.48 A): 4 out of 4 assignments used, quality = 1.00: HG13 ILE 11 + HB3 ASP 26 OK 100 100 100 100 2.0-2.5 ~8050=51, 11207/1.8=47...(30) HG13 ILE 11 + HB2 ASP 26 OK 100 100 100 100 1.9-2.5 2.1/8052=43, 1.8/8051=42...(31) HB2 LEU 36 + HB3 ASP 26 OK 55 68 90 91 4.1-6.5 9140/4.4=32, ~11275=28...(15) HB2 LEU 36 + HB2 ASP 26 OK 54 67 90 91 4.7-6.4 9140/4.4=32, ~11275=28...(16) Violated in 0 structures by 0.00 A. Peak 8987 from cnoeabs.peaks (1.02, 2.33, 43.62 ppm; 3.80 A): 4 out of 6 assignments used, quality = 1.00: QG2 THR 33 + HB3 ASP 26 OK 99 99 100 100 3.4-4.3 2.1/8217=84, 8218=61...(14) QG2 THR 33 + HB2 ASP 26 OK 98 99 100 99 4.2-5.0 8218/1.8=54, ~8217=54...(16) HG12 ILE 11 + HB3 ASP 26 OK 88 88 100 100 3.3-4.0 8051=38, 2.1/8052=37...(28) HG12 ILE 11 + HB2 ASP 26 OK 87 87 100 100 3.5-4.2 8051=36, 2.1/8052=35...(30) QG2 THR 37 - HB2 ASP 26 far 0 80 0 - 6.4-7.2 QG2 THR 37 - HB3 ASP 26 far 0 81 0 - 6.5-7.5 Violated in 0 structures by 0.00 A. Peak 8988 from cnoeabs.peaks (0.84, 2.33, 43.62 ppm; 3.92 A): 4 out of 15 assignments used, quality = 1.00: QG2 ILE 11 + HB3 ASP 26 OK 97 97 100 100 4.4-4.9 8050/1.8=83, 11205=42...(28) QG2 ILE 11 + HB2 ASP 26 OK 96 96 100 100 3.7-4.4 11205=50, 11205/1.8=40...(31) QG2 VAL 25 + HB2 ASP 26 OK 52 98 65 81 4.6-5.7 676/4.0=30, 8993/3.0=25...(11) QG1 VAL 103 + HB2 ASP 26 OK 20 69 100 29 2.8-5.0 156/8049=7, 188/8052=6...(9) QG1 VAL 103 - HB3 ASP 26 poor 14 70 75 27 3.9-5.8 156/8049=8, 188/8052=7...(8) QG2 VAL 25 - HB3 ASP 26 far 5 99 5 - 5.4-6.7 QD1 LEU 12 - HB2 ASP 26 far 0 99 0 - 6.3-7.1 QD1 LEU 109 - HB3 ASP 26 far 0 100 0 - 6.9-18.9 QD1 LEU 51 - HB2 ASP 26 far 0 91 0 - 7.1-9.5 QD1 LEU 109 - HB2 ASP 26 far 0 100 0 - 7.5-18.6 QD1 LEU 12 - HB3 ASP 26 far 0 99 0 - 7.7-8.3 QD1 LEU 51 - HB3 ASP 26 far 0 92 0 - 8.0-10.7 QG2 VAL 102 - HB2 ASP 26 far 0 100 0 - 8.2-9.0 QG2 ILE 23 - HB2 ASP 26 far 0 69 0 - 9.1-9.9 QG2 VAL 102 - HB3 ASP 26 far 0 100 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 8989 from cnoeabs.peaks (0.76, 2.33, 43.62 ppm; 4.40 A): 4 out of 16 assignments used, quality = 1.00: QD1 ILE 11 + HB3 ASP 26 OK 100 100 100 100 1.9-3.1 ~8050=53, 8052=50...(36) QD1 ILE 11 + HB2 ASP 26 OK 100 100 100 100 2.0-3.1 8052/1.8=48, 8052=47...(38) QD2 LEU 36 + HB3 ASP 26 OK 66 84 85 92 4.9-6.4 ~11275=32, 9161/3.0=25...(19) QD2 LEU 36 + HB2 ASP 26 OK 61 83 80 92 5.0-6.4 ~11275=32, 9161/3.0=25...(20) QG2 ILE 28 - HB3 ASP 26 far 14 94 15 - 5.8-6.6 QG2 VAL 29 - HB3 ASP 26 far 6 59 10 - 5.8-6.6 QG2 ILE 28 - HB2 ASP 26 far 0 93 0 - 6.5-7.7 QG2 VAL 69 - HB2 ASP 26 far 0 96 0 - 7.0-7.7 QG2 VAL 29 - HB2 ASP 26 far 0 59 0 - 7.2-7.9 QD2 LEU 109 - HB3 ASP 26 far 0 99 0 - 7.7-19.0 QG2 VAL 69 - HB3 ASP 26 far 0 96 0 - 7.9-8.5 QG1 VAL 29 - HB3 ASP 26 far 0 98 0 - 8.4-9.1 QD2 LEU 109 - HB2 ASP 26 far 0 98 0 - 8.5-18.7 QD1 ILE 23 - HB2 ASP 26 far 0 98 0 - 8.9-9.9 QG2 ILE 23 - HB2 ASP 26 far 0 59 0 - 9.1-9.9 QG1 VAL 29 - HB2 ASP 26 far 0 98 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 8990 from cnoeabs.peaks (1.15, 2.33, 43.62 ppm; 5.45 A): 7 out of 11 assignments used, quality = 1.00: HG2 LYS 13 + HB2 ASP 26 OK 98 100 100 98 3.0-4.4 8787/4.0=42...(16) HG2 LYS 13 + HB3 ASP 26 OK 98 100 100 98 4.5-5.9 8787/4.0=42...(15) HG3 LYS 13 + HB2 ASP 26 OK 98 100 100 98 3.1-6.0 10801/3.0=51...(15) QD1 LEU 36 + HB3 ASP 26 OK 95 100 95 100 5.8-7.0 9142/4.4=69...(17) HG3 LYS 13 + HB3 ASP 26 OK 93 100 95 98 4.6-7.0 10801/3.0=51...(14) QD1 LEU 36 + HB2 ASP 26 OK 35 100 35 99 6.5-7.5 9142/4.4=69, ~11275=51...(17) HB2 LEU 12 + HB2 ASP 26 OK 33 69 90 54 6.4-7.1 3.9/692=23, 8982/4.0=23...(6) HB2 LEU 12 - HB3 ASP 26 far 0 70 0 - 8.0-8.6 HG LEU 51 - HB2 ASP 26 far 0 65 0 - 8.0-11.6 HG LEU 51 - HB3 ASP 26 far 0 65 0 - 9.2-12.7 HB VAL 14 - HB2 ASP 26 far 0 86 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 8991 from cnoeabs.peaks (1.45, 5.31, 52.61 ppm; 4.64 A): 4 out of 7 assignments used, quality = 1.00: HB2 LEU 36 + HA ASP 26 OK 100 100 100 100 2.0-3.9 6449/9179=67...(22) HG13 ILE 11 + HA ASP 26 OK 75 75 100 100 3.7-4.1 1.8/10286=42, 10287=38...(33) HD3 LYS 13 + HA ASP 26 OK 59 85 75 92 4.8-6.9 3.0/10801=42...(15) HD2 LYS 13 + HA ASP 26 OK 31 85 40 91 4.4-7.5 3.0/10801=42...(14) HG3 LYS 58 - HA ASP 26 far 0 98 0 - 8.8-11.3 HB3 LEU 51 - HA ASP 26 far 0 75 0 - 9.2-11.3 HB2 LEU 109 - HA ASP 26 far 0 87 0 - 9.2-24.1 Violated in 0 structures by 0.00 A. Peak 8992 from cnoeabs.peaks (0.98, 5.31, 52.61 ppm; 4.58 A): 4 out of 4 assignments used, quality = 1.00: QG1 VAL 25 + HA ASP 26 OK 99 99 100 100 3.1-4.0 6315/3.0=89, 2.1/8993=40...(23) QG2 THR 37 + HA ASP 26 OK 91 97 100 94 4.3-5.4 1075/9179=68...(12) QG2 THR 33 + HA ASP 26 OK 55 70 80 99 5.4-6.6 2.1/11279=58, ~8217=53...(12) HG13 ILE 28 + HA ASP 26 OK 24 79 40 76 5.8-8.3 ~9052=26, 9043/9003=22...(11) Violated in 0 structures by 0.00 A. Peak 8993 from cnoeabs.peaks (0.84, 5.31, 52.61 ppm; 4.77 A): 2 out of 6 assignments used, quality = 1.00: QG2 VAL 25 + HA ASP 26 OK 99 100 100 99 3.4-5.4 ~6315=60, 676/3.0=53...(15) QG2 ILE 11 + HA ASP 26 OK 75 100 75 100 6.0-6.4 8050/3.0=86, ~8984=47...(30) QD1 LEU 51 - HA ASP 26 far 15 98 15 - 6.2-9.4 QG1 VAL 103 - HA ASP 26 far 13 84 15 - 5.1-7.2 QD1 LEU 109 - HA ASP 26 far 0 100 0 - 7.0-19.4 QD1 LEU 12 - HA ASP 26 far 0 100 0 - 7.0-7.7 Violated in 13 structures by 0.17 A. Peak 9001 from cnoeabs.peaks (2.77, 5.03, 53.30 ppm; 4.15 A): 2 out of 4 assignments used, quality = 0.61: HB2 ASP 18 + HA LEU 17 OK 42 45 100 94 4.1-4.6 8853=64, 3.0/8854=41...(6) HB3 ASP 18 + HA LEU 17 OK 33 42 85 92 5.5-5.7 1.8/8853=62, 3.0/8854=41...(6) HB2 ASN 108 - HA LEU 17 far 5 54 10 - 5.1-21.7 HE3 LYS 84 - HA LEU 17 far 0 36 0 - 8.9-13.5 Violated in 13 structures by 0.08 A. Peak 9003 from cnoeabs.peaks (5.33, 5.03, 53.30 ppm; 3.60 A): 2 out of 4 assignments used, quality = 1.00: HA PHE 10 + HA GLN 27 OK 100 100 100 100 1.9-2.6 8045=100, 8176/6351=58...(23) HA ASP 26 + HA GLN 27 OK 95 98 100 97 4.4-4.4 6322/2.9=66, 8549=42...(23) HG1 THR 37 - HA GLN 27 far 0 65 0 - 7.6-9.4 HA VAL 14 - HA LEU 17 far 0 28 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 9004 from cnoeabs.peaks (5.32, 1.98, 31.64 ppm; 3.99 A): 4 out of 6 assignments used, quality = 1.00: HA PHE 10 + HB2 GLN 27 OK 99 100 100 99 3.8-4.7 8045/3.0=68, 8176/4.6=43...(18) HA PHE 10 + HB3 GLN 27 OK 99 100 100 99 4.0-5.5 8045/3.0=68, 8176/4.6=43...(18) HA ASP 26 + HB2 GLN 27 OK 87 99 95 92 4.1-5.6 6322/4.0=59, 9003/3.0=32...(17) HA ASP 26 + HB3 GLN 27 OK 82 99 90 92 4.0-5.6 6322/4.0=59, 9003/3.0=32...(17) HA PHE 10 - HB VAL 69 far 0 79 0 - 6.4-7.0 HA ASP 26 - HB VAL 69 far 0 77 0 - 7.2-8.1 Violated in 0 structures by 0.00 A. Peak 9005 from cnoeabs.peaks (5.33, 2.07, 33.17 ppm; 4.81 A): 2 out of 3 assignments used, quality = 1.00: HA PHE 10 + HG2 GLN 27 OK 100 100 100 100 4.6-5.7 8045/726=76...(15) HA ASP 26 + HG2 GLN 27 OK 38 98 40 98 5.4-6.6 6322/6328=82...(10) HG1 THR 37 - HG2 GLN 27 far 0 65 0 - 9.8-11.5 Violated in 10 structures by 0.13 A. Peak 9006 from cnoeabs.peaks (5.30, 2.18, 33.17 ppm; 4.69 A): 2 out of 2 assignments used, quality = 0.99: HA PHE 10 + HG3 GLN 27 OK 95 96 100 99 4.7-5.7 8176/6355=75...(10) HA ASP 26 + HG3 GLN 27 OK 73 99 75 97 4.7-6.5 6322/6329=82...(9) Violated in 15 structures by 0.32 A. Peak 9007 from cnoeabs.peaks (3.05, 2.18, 33.17 ppm; 5.38 A): 1 out of 1 assignment used, quality = 0.73: HB2 PHE 99 + HB VAL 102 OK 73 73 100 100 2.4-3.3 10712/2.1=87, ~10216=86...(16) Violated in 0 structures by 0.00 A. Peak 9008 from cnoeabs.peaks (3.66, 2.07, 33.17 ppm; 5.76 A): 4 out of 4 assignments used, quality = 1.00: HB3 SER 34 + HG2 GLN 27 OK 100 100 100 100 1.8-4.7 9125/1.8=99...(16) HB2 SER 9 + HG2 GLN 27 OK 48 99 55 89 6.5-8.0 9049/6354=42...(7) HD2 PRO 35 + HG2 GLN 27 OK 48 59 85 96 4.8-8.2 4.9/8557=65...(6) HB3 SER 9 + HG2 GLN 27 OK 22 99 25 90 6.4-9.0 9049/6354=38...(7) Violated in 0 structures by 0.00 A. Peak 9009 from cnoeabs.peaks (7.25, 1.97, 31.64 ppm; 4.16 A): 7 out of 9 assignments used, quality = 1.00: QE PHE 10 + HB2 GLN 27 OK 98 100 100 98 3.0-4.1 ~9015=39, ~10284=33...(18) HH2 TRP 60 + HB2 GLN 27 OK 91 100 100 91 2.0-3.6 9011/3.0=30...(15) HH2 TRP 60 + HB3 GLN 27 OK 90 100 100 91 2.9-4.6 9011/3.0=30...(15) QE PHE 10 + HB3 GLN 27 OK 88 100 90 98 3.4-5.7 ~9015=39, ~10284=33...(18) HZ3 TRP 60 + HB2 GLN 27 OK 54 70 100 78 3.3-5.5 10811/4.5=25...(13) H PHE 99 + HB3 PRO 100 OK 52 59 90 99 4.9-7.1 ~8583=35, ~2778=33...(15) HZ3 TRP 60 + HB3 GLN 27 OK 29 69 55 77 3.2-6.5 10811/4.5=25...(13) QE PHE 10 - HB VAL 69 far 0 80 0 - 7.5-8.4 HH2 TRP 60 - HB VAL 69 far 0 80 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 9011 from cnoeabs.peaks (7.26, 2.07, 33.17 ppm; 4.49 A): 2 out of 3 assignments used, quality = 0.99: HH2 TRP 60 + HG2 GLN 27 OK 95 100 100 95 3.0-4.6 9587/8254=42...(13) QE PHE 10 + HG2 GLN 27 OK 82 99 85 97 4.1-6.6 2.2/11088=61, 10929=39...(16) HE3 TRP 60 - HG2 GLN 27 poor 12 59 20 - 5.5-7.8 Violated in 1 structures by 0.00 A. Peak 9012 from cnoeabs.peaks (7.28, 2.18, 33.17 ppm; 3.92 A): 4 out of 7 assignments used, quality = 1.00: QD PHE 99 + HB VAL 102 OK 84 85 100 99 3.3-4.4 8844/2.1=41, ~10216=40...(19) HH2 TRP 60 + HG3 GLN 27 OK 80 93 100 86 3.1-5.3 9587/9164=36...(12) H PHE 99 + HB VAL 102 OK 67 90 80 93 4.6-5.5 3.3/9007=34, ~10216=33...(10) QE PHE 104 + HB VAL 102 OK 66 68 100 98 2.1-2.7 ~10829=38, 8844/2.1=36...(16) QE PHE 10 - HG3 GLN 27 poor 16 82 20 - 4.5-6.3 HE3 TRP 60 - HG3 GLN 27 far 0 88 0 - 5.9-9.0 QE PHE 79 - HB VAL 102 far 0 77 0 - 8.0-9.7 Violated in 0 structures by 0.00 A. Peak 9015 from cnoeabs.peaks (7.04, 5.03, 53.30 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 10 + HA GLN 27 OK 100 100 100 100 2.6-3.6 10284=52, 3.7/8045=50...(21) HD21 ASN 68 - HA GLN 27 far 0 98 0 - 7.5-13.0 Violated in 0 structures by 0.00 A. Peak 9016 from cnoeabs.peaks (9.00, 5.03, 53.30 ppm; 3.84 A): 3 out of 3 assignments used, quality = 1.00: H SER 34 + HA GLN 27 OK 94 97 100 97 4.5-4.9 8228/2.9=61...(14) H ASP 26 + HA GLN 27 OK 89 100 100 89 4.7-5.0 3.0/9003=30, ~6322=27...(14) H ILE 11 + HA GLN 27 OK 76 77 100 99 3.5-3.8 8065=77, 3.6/8045=55...(17) Violated in 0 structures by 0.00 A. Peak 9017 from cnoeabs.peaks (8.99, 1.98, 31.64 ppm; 4.39 A): 6 out of 9 assignments used, quality = 1.00: H ILE 11 + HB2 GLN 27 OK 84 94 95 95 5.3-5.9 8065/3.0=70, 8734/4.6=42...(10) H SER 34 + HB3 GLN 27 OK 83 84 100 99 3.8-5.6 10349/3.0=55...(13) H SER 34 + HB2 GLN 27 OK 70 84 85 99 4.9-5.9 10349/3.0=55...(13) H ILE 11 + HB VAL 69 OK 53 70 100 76 4.4-5.5 9796/2.1=27, ~9800=23...(10) H ASP 26 + HB VAL 69 OK 39 74 100 53 4.4-5.3 4.1/8077=19...(7) H ILE 11 + HB3 GLN 27 OK 22 94 25 95 5.4-6.2 8065/3.0=70, 8734/4.6=42...(10) H ASP 26 - HB3 GLN 27 far 10 97 10 - 5.6-6.7 H ASP 26 - HB2 GLN 27 far 10 97 10 - 5.6-6.6 H SER 34 - HB2 LYS 31 far 0 70 0 - 7.4-11.0 Violated in 0 structures by 0.00 A. Peak 9018 from cnoeabs.peaks (9.01, 2.07, 33.17 ppm; 5.22 A): 2 out of 3 assignments used, quality = 1.00: H SER 34 + HG2 GLN 27 OK 100 100 100 100 3.3-5.2 9119/1.8=92, 10349=89...(14) H ILE 11 + HG2 GLN 27 OK 34 63 55 97 6.5-7.4 4.5/11088=56...(9) H ASP 26 - HG2 GLN 27 far 0 100 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 9019 from cnoeabs.peaks (8.98, 2.18, 33.17 ppm; 5.07 A): 1 out of 4 assignments used, quality = 0.79: H SER 34 + HG3 GLN 27 OK 79 79 100 100 2.7-5.0 10349/1.8=75, 9119=69...(14) H ILE 11 - HG3 GLN 27 far 0 96 0 - 6.6-7.2 H ASP 26 - HG3 GLN 27 far 0 95 0 - 6.8-7.9 H ASP 26 - HB VAL 102 far 0 93 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 9021 from cnoeabs.peaks (8.98, 1.27, 27.47 ppm; 4.83 A): 3 out of 3 assignments used, quality = 1.00: H ILE 11 + HG12 ILE 28 OK 96 96 100 100 3.7-6.2 4.0/8053=73...(11) H ASP 26 + HG12 ILE 28 OK 67 95 80 89 5.7-7.9 6314/8053=37...(10) H SER 34 + HG12 ILE 28 OK 63 79 80 100 4.7-6.6 4.1/9105=75, 3.6/9041=65...(9) Violated in 3 structures by 0.10 A. Peak 9023 from cnoeabs.peaks (9.00, 4.25, 61.29 ppm; 3.97 A): 1 out of 5 assignments used, quality = 0.99: H SER 34 + HA ILE 28 OK 99 99 100 100 2.8-3.4 8220=94, 6425/10709=74...(14) H ILE 11 - HA ILE 28 far 3 70 5 - 5.4-6.8 H ASP 26 - HA VAL 102 far 0 81 0 - 7.0-7.7 H ASP 26 - HA ILE 28 far 0 100 0 - 7.1-7.7 H ILE 11 - HA VAL 102 far 0 50 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 9024 from cnoeabs.peaks (9.18, 4.25, 61.29 ppm; 4.97 A): 2 out of 3 assignments used, quality = 1.00: H GLN 27 + HA ILE 28 OK 100 100 100 100 5.0-5.3 8227/8221=81...(14) H LEU 12 + HA VAL 102 OK 70 71 100 99 2.9-3.5 8067=81, 168/8061=70...(12) H LEU 12 - HA ILE 28 far 0 93 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 9025 from cnoeabs.peaks (8.99, 0.95, 27.47 ppm; 4.93 A): 3 out of 3 assignments used, quality = 0.98: H SER 34 + HG13 ILE 28 OK 83 84 100 99 4.3-6.4 3.6/9044=68, 9023/748=67...(9) H ILE 11 + HG13 ILE 28 OK 80 94 85 100 3.3-6.6 8734/6362=67...(12) H ASP 26 + HG13 ILE 28 OK 33 97 45 76 5.5-7.8 9021/1.8=24...(9) Violated in 7 structures by 0.04 A. Peak 9031 from cnoeabs.peaks (4.47, 1.62, 37.39 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: HA SER 9 + HB ILE 28 OK 100 100 100 100 3.5-3.9 8704=100, 8173/757=56...(27) HA2 GLY 32 - HB ILE 28 far 0 93 0 - 6.8-8.3 Violated in 3 structures by 0.02 A. Peak 9032 from cnoeabs.peaks (5.03, 1.62, 37.39 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.99: HA GLN 27 + HB ILE 28 OK 99 100 100 99 4.6-4.7 6351/6359=83...(7) HA PRO 35 - HB ILE 28 far 0 94 0 - 9.7-10.4 Violated in 20 structures by 0.54 A. Peak 9033 from cnoeabs.peaks (5.24, 1.62, 37.39 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.98: HA THR 33 + HB ILE 28 OK 98 98 100 100 4.7-5.1 10709/3.0=84...(19) Violated in 6 structures by 0.03 A. Peak 9034 from cnoeabs.peaks (5.32, 1.62, 37.39 ppm; 4.73 A): 1 out of 2 assignments used, quality = 1.00: HA PHE 10 + HB ILE 28 OK 100 100 100 100 3.6-4.9 8176/6359=86...(23) HA ASP 26 - HB ILE 28 far 0 100 0 - 8.0-8.5 Violated in 3 structures by 0.02 A. Peak 9036 from cnoeabs.peaks (4.47, 0.78, 17.00 ppm; 3.94 A): 4 out of 10 assignments used, quality = 1.00: HA SER 9 + QG2 ILE 28 OK 100 100 100 100 4.5-5.1 8704/2.1=78, 8173/3.2=61...(28) HA2 GLY 32 + QG2 ILE 28 OK 65 88 100 73 3.6-5.2 3.0/10336=36...(5) HA GLN 89 + QG2 ILE 90 OK 43 78 85 65 3.4-5.7 3.6/3549=30...(10) HA LYS 88 + QG2 ILE 90 OK 29 86 45 75 3.8-7.9 3.9/10076=43...(9) HA VAL 21 - QG2 ILE 23 poor 17 67 35 72 5.1-5.7 3.2/11149=58...(4) HA GLN 19 - QG2 ILE 90 far 0 88 0 - 6.6-14.0 HA VAL 21 - QG2 ILE 90 far 0 79 0 - 7.3-12.8 HA GLN 89 - QG2 ILE 23 far 0 66 0 - 9.3-15.2 HA PRO 100 - QG2 ILE 90 far 0 83 0 - 9.4-17.2 HA ALA 45 - QG2 ILE 23 far 0 50 0 - 9.5-10.6 Violated in 3 structures by 0.02 A. Peak 9039 from cnoeabs.peaks (4.47, 1.27, 27.47 ppm; 4.96 A): 1 out of 2 assignments used, quality = 1.00: HA SER 9 + HG12 ILE 28 OK 100 100 100 100 4.1-5.1 8173/2.1=98, 8704/3.0=88...(26) HA2 GLY 32 - HG12 ILE 28 far 0 93 0 - 7.4-8.9 Violated in 1 structures by 0.01 A. Peak 9040 from cnoeabs.peaks (5.03, 1.27, 27.47 ppm; 4.22 A): 1 out of 2 assignments used, quality = 0.99: HA GLN 27 + HG12 ILE 28 OK 99 100 100 99 3.6-5.3 6351/6361=80...(9) HA PRO 35 - HG12 ILE 28 far 0 94 0 - 8.3-10.3 Violated in 12 structures by 0.32 A. Peak 9041 from cnoeabs.peaks (5.25, 1.27, 27.47 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: HA THR 33 + HG12 ILE 28 OK 100 100 100 100 4.2-5.8 941/9105=88, 9044/1.8=78...(16) Violated in 19 structures by 0.69 A. Peak 9042 from cnoeabs.peaks (5.33, 1.27, 27.47 ppm; 4.53 A): 1 out of 3 assignments used, quality = 1.00: HA PHE 10 + HG12 ILE 28 OK 100 100 100 100 2.3-4.9 8713=73, 8176/6361=72...(27) HA ASP 26 - HG12 ILE 28 far 0 96 0 - 6.3-8.2 HG1 THR 37 - HG12 ILE 28 far 0 70 0 - 9.9-13.8 Violated in 3 structures by 0.05 A. Peak 9043 from cnoeabs.peaks (5.02, 0.95, 27.47 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 27 + HG13 ILE 28 OK 100 100 100 100 4.0-5.6 6351/6362=85...(11) HA PRO 35 - HG13 ILE 28 far 0 85 0 - 7.7-10.4 Violated in 12 structures by 0.48 A. Peak 9044 from cnoeabs.peaks (5.26, 0.95, 27.47 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: HA THR 33 + HG13 ILE 28 OK 100 100 100 100 3.9-5.6 9041/1.8=77, 8180/2.1=76...(16) Violated in 8 structures by 0.26 A. Peak 9046 from cnoeabs.peaks (4.58, 0.68, 12.63 ppm; 4.67 A): 2 out of 4 assignments used, quality = 0.99: HA ILE 11 + QD1 ILE 28 OK 98 99 100 100 4.0-4.6 3.2/8762=88, 3.0/8761=81...(13) HA THR 8 + QD1 ILE 28 OK 49 98 70 72 5.1-6.3 6060/783=41, ~8691=33...(4) HA ASP 18 - QD1 ILE 90 far 7 46 15 - 3.6-12.0 HA ASP 65 - QD1 ILE 28 far 0 70 0 - 7.1-9.4 Violated in 0 structures by 0.00 A. Peak 9047 from cnoeabs.peaks (5.33, 0.68, 12.63 ppm; 4.60 A): 2 out of 4 assignments used, quality = 0.99: HA PHE 10 + QD1 ILE 28 OK 99 99 100 100 2.4-4.3 9042/2.1=76, 3.0/8043=73...(27) HA ASP 26 + QD1 ILE 28 OK 40 93 45 95 4.7-7.1 3.0/9052=41...(14) HG1 THR 37 - QD1 ILE 28 far 0 77 0 - 8.8-11.5 HA VAL 14 - QD1 ILE 90 far 0 40 0 - 9.0-15.0 Violated in 0 structures by 0.00 A. Peak 9050 from cnoeabs.peaks (3.66, 1.27, 27.47 ppm; 4.67 A): 2 out of 4 assignments used, quality = 1.00: HB3 SER 9 + HG12 ILE 28 OK 99 99 100 100 2.0-4.5 3.0/9039=60, ~8173=51...(26) HB2 SER 9 + HG12 ILE 28 OK 99 99 100 100 1.9-4.4 3.0/9039=60, ~8173=51...(26) HB3 SER 34 - HG12 ILE 28 far 5 100 5 - 6.1-9.2 HD2 PRO 35 - HG12 ILE 28 far 0 59 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 9051 from cnoeabs.peaks (3.66, 0.95, 27.47 ppm; 4.92 A): 2 out of 4 assignments used, quality = 1.00: HB3 SER 9 + HG13 ILE 28 OK 99 99 100 100 1.9-5.8 4.3/8707=59, ~8173=57...(28) HB2 SER 9 + HG13 ILE 28 OK 99 99 100 100 1.8-5.3 4.3/8707=59, ~8173=57...(28) HB3 SER 34 - HG13 ILE 28 far 0 100 0 - 6.5-8.4 HD2 PRO 35 - HG13 ILE 28 far 0 59 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 9052 from cnoeabs.peaks (2.28, 0.68, 12.63 ppm; 4.61 A): 2 out of 14 assignments used, quality = 0.72: HB2 ASP 26 + QD1 ILE 28 OK 58 59 100 98 3.8-5.5 8050/8762=82...(13) HG3 GLU 94 + QD1 ILE 90 OK 33 44 75 100 3.2-10.2 1.8/10115=93, 10118=79...(31) HG2 GLN 89 - QD1 ILE 90 poor 9 35 25 - 4.7-8.8 HG2 GLN 96 - QD1 ILE 90 far 6 56 10 - 2.0-11.6 HB2 GLN 86 - QD1 ILE 90 far 0 56 0 - 6.9-12.0 HB2 GLN 19 - QD1 ILE 90 far 0 54 0 - 7.9-15.5 HG2 GLN 86 - QD1 ILE 90 far 0 64 0 - 7.9-13.4 HB3 GLU 75 - QD1 ILE 90 far 0 61 0 - 8.0-17.7 HG3 GLU 101 - QD1 ILE 28 far 0 100 0 - 8.0-11.6 HB2 GLU 75 - QD1 ILE 90 far 0 60 0 - 8.0-17.8 HG2 GLU 101 - QD1 ILE 28 far 0 100 0 - 8.1-11.0 HG2 GLN 72 - QD1 ILE 28 far 0 98 0 - 8.5-10.4 HB3 GLN 72 - QD1 ILE 28 far 0 100 0 - 9.3-10.5 HG3 GLU 101 - QD1 ILE 90 far 0 64 0 - 9.8-18.4 Violated in 4 structures by 0.06 A. Peak 9053 from cnoeabs.peaks (2.87, 0.78, 17.00 ppm; 4.76 A): 1 out of 6 assignments used, quality = 0.23: HE3 LYS 88 + QG2 ILE 90 OK 23 97 35 67 3.7-8.9 3.8/10076=63, 5.8/9036=5 HE2 LYS 88 - QG2 ILE 90 poor 20 99 20 - 5.1-9.1 HB2 ASN 78 - QG2 ILE 23 far 0 67 0 - 7.5-8.5 HB3 ASN 78 - QG2 ILE 23 far 0 62 0 - 8.6-9.6 HB2 ASN 85 - QG2 ILE 90 far 0 79 0 - 9.6-13.8 HB2 ASN 78 - QG2 ILE 90 far 0 79 0 - 10.0-18.3 Violated in 17 structures by 1.93 A. Peak 9055 from cnoeabs.peaks (0.23, 4.25, 61.29 ppm; 3.73 A): 1 out of 3 assignments used, quality = 0.81: QG1 VAL 102 + HA VAL 102 OK 81 81 100 100 2.1-2.4 3.2=100 QB ALA 24 - HA VAL 102 far 0 56 0 - 7.4-8.1 HG2 LYS 98 - HA VAL 102 far 0 66 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 9056 from cnoeabs.peaks (1.01, 4.25, 61.29 ppm; 3.25 A): 2 out of 7 assignments used, quality = 1.00: QG2 THR 33 + HA ILE 28 OK 99 99 100 100 1.9-3.4 8221=99, 941/10709=53...(19) HG12 ILE 11 + HA ILE 28 OK 43 59 80 91 3.9-5.5 2.1/746=33, 8763/784=24...(15) QG1 VAL 25 - HA VAL 102 far 0 50 0 - 6.5-9.0 QG1 VAL 25 - HA ILE 28 far 0 70 0 - 7.0-8.1 HG12 ILE 11 - HA VAL 102 far 0 42 0 - 7.3-8.1 QG2 THR 33 - HA VAL 102 far 0 80 0 - 8.2-9.5 QG2 THR 37 - HA ILE 28 far 0 98 0 - 9.3-10.2 Violated in 1 structures by 0.00 A. Peak 9061 from cnoeabs.peaks (1.07, 0.75, 20.64 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.96: QG2 THR 8 + QG1 VAL 29 OK 96 96 100 99 3.2-4.4 8030/2.1=47...(17) HG12 ILE 11 - QG1 VAL 29 far 0 91 0 - 8.6-9.7 Violated in 14 structures by 0.23 A. Peak 9063 from cnoeabs.peaks (3.75, 1.81, 33.28 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.98: HB2 SER 34 + HB VAL 29 OK 98 98 100 100 2.9-5.7 8231=98, 8187/2.1=92...(11) HD3 PRO 35 - HB VAL 29 far 0 100 0 - 6.9-8.3 Violated in 12 structures by 0.27 A. Peak 9064 from cnoeabs.peaks (3.65, 1.81, 33.28 ppm; 4.46 A): 2 out of 4 assignments used, quality = 1.00: HB3 SER 34 + HB VAL 29 OK 100 100 100 100 3.3-5.4 8188/2.1=94, 9124=94...(11) HA2 GLY 30 + HB VAL 29 OK 65 65 100 99 4.6-5.7 ~8202=61, ~8189=57...(7) HB2 SER 9 - HB VAL 29 far 0 100 0 - 7.6-9.8 HB3 SER 9 - HB VAL 29 far 0 100 0 - 8.3-10.2 Violated in 2 structures by 0.01 A. Peak 9065 from cnoeabs.peaks (3.94, 4.24, 60.60 ppm; 5.36 A): 1 out of 3 assignments used, quality = 0.89: HA3 GLY 30 + HA VAL 29 OK 89 90 100 100 4.3-4.6 8204=88, 1.8/8205=86...(7) HB THR 33 - HA VAL 29 far 0 99 0 - 6.9-8.2 HA LEU 70 - HA VAL 102 far 0 74 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 9066 from cnoeabs.peaks (3.62, 4.24, 60.60 ppm; 4.52 A): 2 out of 5 assignments used, quality = 1.00: HA2 GLY 30 + HA VAL 29 OK 100 100 100 100 4.3-4.6 8205=89, 8199/810=76...(7) HB3 SER 34 + HA VAL 29 OK 59 70 85 99 5.0-6.3 ~8187=54, ~8190=49...(12) HB2 SER 9 - HA VAL 29 poor 10 81 30 40 5.4-7.4 8037/760=14, 8038/752=13...(4) HD3 PRO 100 - HA VAL 102 far 4 74 5 - 5.3-8.3 HB3 SER 9 - HA VAL 29 far 0 77 0 - 6.3-8.0 Violated in 0 structures by 0.00 A. Peak 9071 from cnoeabs.peaks (4.58, 4.24, 60.60 ppm; 4.42 A): 2 out of 2 assignments used, quality = 0.98: HA THR 8 + HA VAL 29 OK 96 99 100 97 2.9-3.5 3.2/10869=60...(8) HA ILE 11 + HA VAL 102 OK 60 70 100 86 4.8-5.5 3.2/8061=64...(8) Violated in 0 structures by 0.00 A. Peak 9072 from cnoeabs.peaks (4.59, 0.72, 20.00 ppm; 4.87 A): 1 out of 2 assignments used, quality = 1.00: HA THR 8 + QG2 VAL 29 OK 100 100 100 100 3.9-4.6 94/8196=93, ~9061=53...(10) HA ILE 11 - QG2 VAL 29 far 0 95 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 9073 from cnoeabs.peaks (5.00, 0.72, 20.00 ppm; 4.03 A): 2 out of 2 assignments used, quality = 0.97: HA SER 34 + QG2 VAL 29 OK 87 87 100 100 3.5-4.3 3.0/8188=76, 3.0/8187=73...(13) HA GLN 27 + QG2 VAL 29 OK 75 75 100 99 4.6-5.0 3.9/8195=57, 3.9/8194=55...(10) Violated in 0 structures by 0.00 A. Peak 9074 from cnoeabs.peaks (6.70, 0.72, 20.00 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 27 + QG2 VAL 29 OK 100 100 100 100 3.6-4.7 1.7/9075=83...(13) Violated in 9 structures by 0.14 A. Peak 9075 from cnoeabs.peaks (7.18, 0.72, 20.00 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.99: HE21 GLN 27 + QG2 VAL 29 OK 99 100 100 100 2.4-4.7 1.7/9074=67...(13) HZ3 TRP 60 - QG2 VAL 29 poor 12 59 20 - 5.0-6.3 HD1 TRP 60 - QG2 VAL 29 far 0 97 0 - 8.9-10.6 Violated in 3 structures by 0.07 A. Peak 9076 from cnoeabs.peaks (5.26, 0.75, 20.64 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.98: HA THR 33 + QG1 VAL 29 OK 98 99 100 100 4.7-6.1 8181/809=86...(11) Violated in 20 structures by 0.43 A. Peak 9077 from cnoeabs.peaks (6.70, 0.75, 20.64 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.99: HE22 GLN 27 + QG1 VAL 29 OK 99 99 100 100 4.2-6.4 1.7/9078=84, ~9075=73...(10) Violated in 12 structures by 0.38 A. Peak 9078 from cnoeabs.peaks (7.18, 0.75, 20.64 ppm; 4.74 A): 1 out of 3 assignments used, quality = 0.94: HE21 GLN 27 + QG1 VAL 29 OK 94 99 95 100 3.3-6.6 1.7/9077=76...(10) HZ3 TRP 60 - QG1 VAL 29 far 3 68 5 - 6.1-7.6 HD1 TRP 60 - QG1 VAL 29 far 0 99 0 - 9.1-11.4 Violated in 6 structures by 0.24 A. Peak 9083 from cnoeabs.peaks (8.00, 1.81, 33.28 ppm; 5.28 A): 1 out of 1 assignment used, quality = 0.99: H GLY 32 + HB VAL 29 OK 99 99 100 100 2.6-4.6 9102=99, 10813/6374=94...(7) Violated in 0 structures by 0.00 A. Peak 9084 from cnoeabs.peaks (8.00, 0.72, 20.00 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: H GLY 32 + QG2 VAL 29 OK 100 100 100 100 4.1-5.5 10813/803=82...(12) Violated in 8 structures by 0.28 A. Peak 9085 from cnoeabs.peaks (8.01, 0.75, 20.64 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: H GLY 32 + QG1 VAL 29 OK 100 100 100 100 3.3-5.3 10813/809=80...(13) Violated in 5 structures by 0.08 A. Peak 9089 from cnoeabs.peaks (0.83, 3.61, 46.79 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.26: QG2 VAL 6 + HA2 GLY 30 OK 26 100 35 74 3.8-10.3 11211/8199=69...(3) QG1 VAL 6 - HA2 GLY 30 far 5 99 5 - 5.7-10.1 Violated in 15 structures by 2.10 A. Peak 9092 from cnoeabs.peaks (0.81, 3.92, 46.79 ppm; 4.94 A): 1 out of 3 assignments used, quality = 0.60: QG2 ILE 28 + HA3 GLY 30 OK 60 87 100 69 4.5-5.7 10336/8185=33...(5) QG2 VAL 6 - HA3 GLY 30 poor 14 73 35 56 4.0-10.6 9089/1.8=55, 2875/8204=2 QG1 VAL 6 - HA3 GLY 30 far 3 63 5 - 5.9-11.2 Violated in 8 structures by 0.16 A. Peak 9095 from cnoeabs.peaks (0.77, 4.31, 55.72 ppm; 3.73 A): 1 out of 4 assignments used, quality = 0.32: QG1 VAL 29 + HA LYS 31 OK 32 92 45 77 4.8-6.8 8197/825=51...(5) QG2 ILE 28 - HA LYS 31 poor 14 99 40 35 3.1-7.2 10336/6403=29, 9092/8203=8 QD2 LEU 109 - HA LYS 31 far 0 94 0 - 7.5-27.2 QD1 ILE 11 - HA LYS 31 far 0 100 0 - 7.9-11.0 Violated in 20 structures by 1.94 A. Peak 9097 from cnoeabs.peaks (1.01, 4.45, 44.47 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.99: QG2 THR 33 + HA2 GLY 32 OK 99 99 100 100 3.5-4.1 8222=92, 6421/6417=81...(6) HG12 ILE 11 - HA2 GLY 32 far 0 59 0 - 8.2-10.3 Violated in 0 structures by 0.00 A. Peak 9098 from cnoeabs.peaks (0.73, 4.45, 44.47 ppm; 4.61 A): 2 out of 4 assignments used, quality = 0.83: QG2 VAL 29 + HA2 GLY 32 OK 64 100 65 99 5.2-7.0 9084/6412=66...(11) QG1 VAL 29 + HA2 GLY 32 OK 53 90 60 99 5.5-7.2 9085/6412=56...(9) QD2 LEU 109 - HA2 GLY 32 far 4 87 5 - 5.8-23.6 QD1 ILE 11 - HA2 GLY 32 far 0 65 0 - 6.1-7.5 Violated in 20 structures by 0.75 A. Peak 9099 from cnoeabs.peaks (0.73, 3.83, 44.47 ppm; 4.89 A): 2 out of 3 assignments used, quality = 1.00: QG2 VAL 29 + HA3 GLY 32 OK 100 100 100 100 4.8-6.2 9084/6413=74...(11) QG1 VAL 29 + HA3 GLY 32 OK 79 84 95 99 5.2-6.4 9085/6413=60...(9) QD2 LEU 109 - HA3 GLY 32 far 4 81 5 - 4.5-23.3 Violated in 19 structures by 0.24 A. Peak 9103 from cnoeabs.peaks (0.68, 3.95, 71.45 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 28 + HB THR 33 OK 100 100 100 100 2.6-5.0 10329=82, 9104/2.1=75...(18) Violated in 1 structures by 0.02 A. Peak 9104 from cnoeabs.peaks (0.69, 1.02, 21.57 ppm; 2.87 A): 2 out of 2 assignments used, quality = 0.99: QD1 ILE 28 + QG2 THR 33 OK 99 100 100 99 1.7-2.6 2.1/9105=52, 8551=44...(23) QG2 VAL 29 + QG2 THR 33 OK 30 63 60 79 4.0-5.2 4.0/11214=27...(14) Violated in 0 structures by 0.00 A. Peak 9105 from cnoeabs.peaks (1.27, 1.02, 21.57 ppm; 3.20 A): 1 out of 1 assignment used, quality = 0.99: HG12 ILE 28 + QG2 THR 33 OK 99 100 100 100 2.9-4.0 2.1/9104=55, 768/8221=44...(22) Violated in 19 structures by 0.44 A. Peak 9106 from cnoeabs.peaks (1.42, 1.02, 21.57 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.98: HG13 ILE 11 + QG2 THR 33 OK 98 100 100 98 3.3-4.2 8552/9104=49...(18) HB2 LEU 36 - QG2 THR 33 far 0 68 0 - 6.6-8.3 HG2 LYS 31 - QG2 THR 33 far 0 100 0 - 7.9-9.2 Violated in 11 structures by 0.17 A. Peak 9107 from cnoeabs.peaks (1.63, 1.02, 21.57 ppm; 3.61 A): 2 out of 5 assignments used, quality = 1.00: HB ILE 28 + QG2 THR 33 OK 100 100 100 100 3.8-5.0 3.0/8221=66, 3.0/9105=62...(23) HB ILE 11 + QG2 THR 33 OK 76 100 80 95 4.6-5.5 2.9/9106=56...(14) HD3 LYS 31 - QG2 THR 33 far 0 100 0 - 7.6-9.9 HB3 LYS 13 - QG2 THR 33 far 0 84 0 - 8.0-9.5 HD2 LYS 31 - QG2 THR 33 far 0 100 0 - 8.3-10.0 Violated in 20 structures by 0.31 A. Peak 9110 from cnoeabs.peaks (3.74, 5.25, 59.81 ppm; 4.44 A): 1 out of 2 assignments used, quality = 1.00: HB2 SER 34 + HA THR 33 OK 100 100 100 100 4.2-4.7 9116=100, 949/6425=86...(6) HD3 PRO 35 - HA THR 33 far 0 96 0 - 6.5-6.7 Violated in 17 structures by 0.16 A. Peak 9111 from cnoeabs.peaks (4.25, 3.95, 71.45 ppm; 3.90 A): 1 out of 3 assignments used, quality = 1.00: HA ILE 28 + HB THR 33 OK 100 100 100 100 3.1-4.4 8221/2.1=90...(16) HA VAL 29 - HB THR 33 far 0 93 0 - 6.9-8.2 HA LEU 109 - HB THR 33 far 0 100 0 - 8.4-23.3 Violated in 2 structures by 0.04 A. Peak 9113 from cnoeabs.peaks (9.18, 3.95, 71.45 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.95: H GLN 27 + HB THR 33 OK 95 100 95 100 4.4-5.7 8980=70, 8227/2.1=70...(9) H LEU 12 - HB THR 33 far 0 93 0 - 8.1-9.3 Violated in 20 structures by 0.78 A. Peak 9115 from cnoeabs.peaks (9.19, 3.65, 64.80 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.99: H GLN 27 + HB3 SER 34 OK 99 99 100 100 3.7-5.5 8229/1.8=79...(14) Violated in 14 structures by 0.50 A. Peak 9116 from cnoeabs.peaks (5.25, 3.74, 64.80 ppm; 4.20 A): 1 out of 1 assignment used, quality = 1.00: HA THR 33 + HB2 SER 34 OK 100 100 100 100 4.2-4.7 9110=84, 6425/949=81...(6) Violated in 19 structures by 0.38 A. Peak 9117 from cnoeabs.peaks (5.24, 3.65, 64.80 ppm; 4.00 A): 1 out of 1 assignment used, quality = 0.97: HA THR 33 + HB3 SER 34 OK 97 98 100 99 4.1-4.6 6425/6430=74...(7) Violated in 20 structures by 0.22 A. Peak 9122 from cnoeabs.peaks (2.06, 3.74, 64.80 ppm; 3.92 A): 2 out of 3 assignments used, quality = 1.00: HG2 GLN 27 + HB2 SER 34 OK 99 99 100 100 1.8-5.0 8557/1.8=69...(14) HG2 PRO 35 + HB2 SER 34 OK 63 100 65 97 5.2-5.7 10944/950=61, ~10945=39...(8) HG3 GLU 110 - HB2 SER 34 far 0 75 0 - 7.0-30.4 Violated in 3 structures by 0.09 A. Peak 9123 from cnoeabs.peaks (2.18, 3.74, 64.80 ppm; 4.65 A): 1 out of 3 assignments used, quality = 1.00: HG3 GLN 27 + HB2 SER 34 OK 100 100 100 100 1.8-4.8 8195/8187=82...(13) HB2 PRO 35 - HB2 SER 34 far 0 100 0 - 6.4-7.0 HG2 GLU 110 - HB2 SER 34 far 0 98 0 - 8.5-29.8 Violated in 1 structures by 0.01 A. Peak 9124 from cnoeabs.peaks (1.81, 3.65, 64.80 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: HB VAL 29 + HB3 SER 34 OK 100 100 100 100 3.3-5.4 2.1/8188=98, 2.1/8191=92...(11) HB3 GLU 110 - HB3 SER 34 far 0 95 0 - 7.5-29.8 Violated in 3 structures by 0.08 A. Peak 9125 from cnoeabs.peaks (2.17, 3.65, 64.80 ppm; 4.57 A): 1 out of 3 assignments used, quality = 0.99: HG3 GLN 27 + HB3 SER 34 OK 99 99 100 100 1.8-4.8 1.8/8557=90...(19) HB2 PRO 35 - HB3 SER 34 far 0 99 0 - 6.5-7.0 HG2 GLU 110 - HB3 SER 34 far 0 99 0 - 9.3-30.5 Violated in 3 structures by 0.03 A. Peak 9132 from cnoeabs.peaks (5.30, 1.76, 31.95 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.87: HA ASP 26 + HB3 PRO 35 OK 87 98 90 99 5.4-6.1 10941/2.3=80...(7) Violated in 20 structures by 1.28 A. Peak 9137 from cnoeabs.peaks (9.02, 3.75, 50.66 ppm; 5.31 A): 1 out of 2 assignments used, quality = 0.99: H SER 34 + HD3 PRO 35 OK 99 99 100 100 4.6-4.8 4.8=100 H ASP 26 - HD3 PRO 35 far 0 91 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 9138 from cnoeabs.peaks (8.99, 3.70, 50.66 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.94: H SER 34 + HD2 PRO 35 OK 94 94 100 100 4.7-4.8 4.8=100 H ASP 26 - HD2 PRO 35 far 0 100 0 - 9.2-9.8 H ILE 11 - HD2 PRO 35 far 0 84 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 9139 from cnoeabs.peaks (7.82, 1.76, 31.95 ppm; 4.67 A): 1 out of 1 assignment used, quality = 1.00: H THR 37 + HB3 PRO 35 OK 100 100 100 100 4.9-6.0 8268/2.3=88, 6447/3.9=73...(5) Violated in 20 structures by 0.73 A. Peak 9140 from cnoeabs.peaks (9.19, 1.46, 44.48 ppm; 4.53 A): 1 out of 2 assignments used, quality = 0.99: H GLN 27 + HB2 LEU 36 OK 99 99 100 100 2.0-4.1 8997=98, 9141/1.8=71...(18) H LEU 12 - HB2 LEU 36 far 0 84 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 9141 from cnoeabs.peaks (9.19, 1.75, 44.48 ppm; 4.82 A): 1 out of 2 assignments used, quality = 0.99: H GLN 27 + HB3 LEU 36 OK 99 99 100 100 1.9-3.7 8997/1.8=87...(16) H LEU 12 - HB3 LEU 36 far 0 84 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 9142 from cnoeabs.peaks (9.17, 1.15, 24.55 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.99: H GLN 27 + QD1 LEU 36 OK 99 99 100 100 3.5-4.1 8998=78, 8997/3.1=58...(24) H LEU 12 - QD1 LEU 36 far 0 100 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 9143 from cnoeabs.peaks (9.02, 1.15, 24.55 ppm; 4.52 A): 1 out of 2 assignments used, quality = 0.29: H SER 34 + QD1 LEU 36 OK 29 99 30 96 5.7-6.7 10349/8254=58...(11) H ASP 26 - QD1 LEU 36 far 14 91 15 - 5.6-6.4 Violated in 20 structures by 1.66 A. Peak 9145 from cnoeabs.peaks (9.00, 0.79, 25.52 ppm; 5.13 A): 3 out of 3 assignments used, quality = 1.00: H ASP 26 + QD2 LEU 36 OK 100 100 100 100 3.4-4.7 6315/8247=51, ~11275=46...(22) H SER 34 + QD2 LEU 36 OK 93 97 100 96 6.1-6.6 9143/2.1=67...(11) H ILE 11 + QD2 LEU 36 OK 76 77 100 99 3.7-4.8 4.5/8238=74, 3.6/9161=35...(19) Violated in 0 structures by 0.00 A. Peak 9146 from cnoeabs.peaks (7.44, 0.79, 25.52 ppm; 3.86 A): 2 out of 2 assignments used, quality = 0.98: HZ2 TRP 60 + QD2 LEU 36 OK 93 93 100 100 3.3-4.9 8239/2.1=86, 9607=49...(20) H VAL 25 + QD2 LEU 36 OK 69 100 80 87 5.1-5.4 8267/1056=40...(9) Violated in 10 structures by 0.22 A. Peak 9147 from cnoeabs.peaks (6.69, 0.79, 25.52 ppm; 4.98 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 27 + QD2 LEU 36 OK 100 100 100 100 4.5-6.3 1.7/9149=94, 9148/2.1=86...(10) Violated in 17 structures by 0.68 A. Peak 9148 from cnoeabs.peaks (6.70, 1.15, 24.55 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 27 + QD1 LEU 36 OK 100 100 100 100 2.6-4.8 1.7/9150=92, 3.5/8254=68...(12) Violated in 3 structures by 0.02 A. Peak 9149 from cnoeabs.peaks (7.16, 0.79, 25.52 ppm; 4.23 A): 1 out of 4 assignments used, quality = 0.48: HE21 GLN 27 + QD2 LEU 36 OK 48 97 50 99 3.7-6.2 9150/2.1=82, 1.7/9147=58...(10) HD1 TRP 60 - QD2 LEU 36 far 0 68 0 - 7.1-8.4 QD PHE 40 - QD2 LEU 36 far 0 68 0 - 7.5-8.6 HD2 HIS 59 - QD2 LEU 36 far 0 63 0 - 8.5-12.6 Violated in 18 structures by 1.21 A. Peak 9150 from cnoeabs.peaks (7.16, 1.15, 24.55 ppm; 3.80 A): 1 out of 4 assignments used, quality = 0.96: HE21 GLN 27 + QD1 LEU 36 OK 96 97 100 99 2.0-5.1 9149/2.1=60, 1.7/9148=58...(12) HD1 TRP 60 - QD1 LEU 36 far 0 68 0 - 5.8-7.0 HD2 HIS 59 - QD1 LEU 36 far 0 63 0 - 7.5-11.9 QD PHE 40 - QD1 LEU 36 far 0 68 0 - 8.8-9.7 Violated in 15 structures by 0.59 A. Peak 9154 from cnoeabs.peaks (5.32, 1.46, 44.48 ppm; 4.89 A): 2 out of 2 assignments used, quality = 1.00: HA ASP 26 + HB2 LEU 36 OK 100 100 100 100 2.0-3.9 6322/8997=73...(22) HA PHE 10 + HB2 LEU 36 OK 96 100 100 96 4.9-6.4 8730/8997=49...(16) Violated in 0 structures by 0.00 A. Peak 9155 from cnoeabs.peaks (5.03, 1.75, 44.48 ppm; 4.53 A): 2 out of 2 assignments used, quality = 1.00: HA GLN 27 + HB3 LEU 36 OK 100 100 100 100 3.2-5.1 2.9/9141=59, ~8997=46...(25) HA PRO 35 + HB3 LEU 36 OK 92 97 100 95 4.4-4.8 8268/1040=62, 10946=45...(7) Violated in 0 structures by 0.00 A. Peak 9156 from cnoeabs.peaks (5.33, 1.75, 44.48 ppm; 4.63 A): 3 out of 3 assignments used, quality = 1.00: HA ASP 26 + HB3 LEU 36 OK 96 96 100 100 2.1-3.3 9179/1040=64...(21) HA PHE 10 + HB3 LEU 36 OK 89 100 95 95 5.2-6.3 9154/1.8=35...(13) HG1 THR 37 + HB3 LEU 36 OK 48 70 70 99 3.6-6.7 4.7/1040=54, 4.1/9157=47...(13) Violated in 0 structures by 0.00 A. Peak 9157 from cnoeabs.peaks (4.89, 1.75, 44.48 ppm; 5.10 A): 1 out of 1 assignment used, quality = 1.00: HA THR 37 + HB3 LEU 36 OK 100 100 100 100 4.3-5.7 3.0/1040=87, ~6449=65...(20) Violated in 9 structures by 0.26 A. Peak 9158 from cnoeabs.peaks (5.04, 1.15, 24.55 ppm; 4.47 A): 2 out of 2 assignments used, quality = 1.00: HA GLN 27 + QD1 LEU 36 OK 98 98 100 100 3.7-4.8 2.9/9142=66, 3.9/8254=63...(33) HA PRO 35 + QD1 LEU 36 OK 95 100 100 95 5.3-5.9 8268/1064=59...(10) Violated in 2 structures by 0.00 A. Peak 9159 from cnoeabs.peaks (5.32, 1.15, 24.55 ppm; 4.71 A): 3 out of 3 assignments used, quality = 1.00: HA PHE 10 + QD1 LEU 36 OK 100 100 100 100 5.4-6.0 3.7/8241=75...(17) HA ASP 26 + QD1 LEU 36 OK 98 99 100 100 4.2-5.2 6322/9142=70...(25) HG1 THR 37 + QD1 LEU 36 OK 21 61 35 99 5.7-6.9 3.0/8260=68, ~8262=54...(12) Violated in 1 structures by 0.00 A. Peak 9160 from cnoeabs.peaks (5.04, 0.79, 25.52 ppm; 5.02 A): 2 out of 2 assignments used, quality = 1.00: HA GLN 27 + QD2 LEU 36 OK 95 95 100 100 2.7-3.8 9015/8238=78...(38) HA PRO 35 + QD2 LEU 36 OK 94 100 100 94 5.8-6.2 8268/1056=69...(8) Violated in 0 structures by 0.00 A. Peak 9161 from cnoeabs.peaks (5.32, 0.79, 25.52 ppm; 4.56 A): 2 out of 2 assignments used, quality = 1.00: HA PHE 10 + QD2 LEU 36 OK 100 100 100 100 3.8-4.4 3.7/8238=72, 8716=36...(20) HA ASP 26 + QD2 LEU 36 OK 99 100 100 100 3.4-4.6 9179/1056=59...(26) Violated in 0 structures by 0.00 A. Peak 9162 from cnoeabs.peaks (3.71, 0.79, 25.52 ppm; 4.50 A): 2 out of 6 assignments used, quality = 1.00: HA LEU 55 + QD2 LEU 36 OK 100 100 100 100 3.2-3.9 8380/8249=71...(20) HB2 SER 34 + QD2 LEU 36 OK 26 77 55 61 5.5-7.5 9122/10351=20...(6) HD2 PRO 35 - QD2 LEU 36 far 0 97 0 - 7.6-8.4 HA GLU 63 - QD2 LEU 36 far 0 65 0 - 8.3-9.3 HB3 SER 38 - QD2 LEU 36 far 0 99 0 - 8.6-9.6 HA GLN 50 - QD2 LEU 36 far 0 99 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 9163 from cnoeabs.peaks (3.69, 1.15, 24.55 ppm; 4.74 A): 3 out of 5 assignments used, quality = 0.98: HA LEU 55 + QD1 LEU 36 OK 95 95 100 100 3.6-5.0 8380/8251=75...(17) HB3 SER 34 + QD1 LEU 36 OK 56 61 95 96 4.5-6.6 4.0/9143=57...(10) HD2 PRO 35 + QD1 LEU 36 OK 28 100 35 79 5.9-7.4 4.8/9143=48, 3.6/9158=31...(5) HB3 SER 38 - QD1 LEU 36 far 0 99 0 - 8.2-8.9 HA GLU 63 - QD1 LEU 36 far 0 95 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 9164 from cnoeabs.peaks (2.19, 1.15, 24.55 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.99: HG3 GLN 27 + QD1 LEU 36 OK 99 99 100 100 3.7-4.4 1.8/8254=88...(25) HB2 PRO 35 - QD1 LEU 36 far 5 99 5 - 5.5-7.2 Violated in 8 structures by 0.04 A. Peak 9165 from cnoeabs.peaks (3.00, 0.79, 25.52 ppm; 4.32 A): 1 out of 4 assignments used, quality = 1.00: HE3 LYS 58 + QD2 LEU 36 OK 100 100 100 100 1.9-4.4 9554=99, 8242/2.1=90...(23) HB2 ASN 68 - QD2 LEU 36 far 0 100 0 - 7.4-10.2 HB3 ASN 68 - QD2 LEU 36 far 0 100 0 - 7.4-9.3 HB2 TRP 60 - QD2 LEU 36 far 0 71 0 - 8.0-9.4 Violated in 1 structures by 0.00 A. Peak 9166 from cnoeabs.peaks (2.85, 0.79, 25.52 ppm; 4.50 A): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 58 + QD2 LEU 36 OK 99 99 100 100 2.7-5.1 9558=98, 1.8/9554=90...(25) HB2 PHE 10 + QD2 LEU 36 OK 69 70 100 100 4.5-4.8 2.5/8238=89, ~8241=57...(16) Violated in 0 structures by 0.00 A. Peak 9167 from cnoeabs.peaks (3.01, 1.57, 27.00 ppm; 4.28 A): 1 out of 4 assignments used, quality = 1.00: HE3 LYS 58 + HG LEU 36 OK 100 100 100 100 2.7-3.9 8242/2.1=90, 9554/2.1=81...(20) HB2 PHE 99 - HG LEU 12 far 0 44 0 - 7.6-9.4 HB3 ASN 68 - HG LEU 12 far 0 48 0 - 9.4-10.6 HB2 ASN 68 - HG LEU 12 far 0 48 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 9168 from cnoeabs.peaks (1.97, 1.75, 44.48 ppm; 5.02 A): 3 out of 4 assignments used, quality = 1.00: HB2 GLN 27 + HB3 LEU 36 OK 100 100 100 100 1.9-5.0 4.0/9141=59...(25) HB3 GLN 27 + HB3 LEU 36 OK 99 99 100 100 2.0-4.3 4.0/9141=59...(26) HB2 GLU 54 + HB3 LEU 36 OK 41 98 55 75 5.3-7.4 9192/8245=31...(8) HB VAL 69 - HB3 LEU 36 far 0 100 0 - 7.0-8.8 Violated in 0 structures by 0.00 A. Peak 9169 from cnoeabs.peaks (1.97, 0.79, 25.52 ppm; 3.84 A): 3 out of 7 assignments used, quality = 1.00: HB2 GLN 27 + QD2 LEU 36 OK 100 100 100 100 2.1-3.0 3.0/10351=47...(34) HB3 GLN 27 + QD2 LEU 36 OK 99 99 100 100 1.9-3.8 3.0/10351=47...(33) HB2 GLU 54 + QD2 LEU 36 OK 67 98 90 76 3.7-5.5 9192/8247=28...(14) HB VAL 69 - QD2 LEU 36 far 5 100 5 - 5.3-6.5 HB3 LEU 70 - QD2 LEU 36 far 0 92 0 - 8.6-10.0 HB VAL 6 - QD2 LEU 36 far 0 85 0 - 9.7-12.7 HB3 GLU 101 - QD2 LEU 36 far 0 90 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 9170 from cnoeabs.peaks (0.98, 1.15, 24.55 ppm; 2.92 A): 2 out of 4 assignments used, quality = 1.00: QG2 THR 37 + QD1 LEU 36 OK 96 98 100 98 3.3-4.0 8260=57, 8262/2.1=49...(17) QG1 VAL 25 + QD1 LEU 36 OK 91 99 95 97 3.6-4.8 8944/2.1=43, 8946=35...(25) QG2 THR 33 - QD1 LEU 36 far 0 71 0 - 6.9-8.0 HG13 ILE 28 - QD1 LEU 36 far 0 77 0 - 7.0-9.1 Violated in 20 structures by 0.33 A. Peak 9171 from cnoeabs.peaks (7.78, 4.88, 59.08 ppm; 3.20 A): 1 out of 1 assignment used, quality = 0.65: H THR 37 + HA THR 37 OK 65 65 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 9172 from cnoeabs.peaks (7.43, 4.59, 72.20 ppm; 5.13 A): 1 out of 2 assignments used, quality = 0.95: H VAL 25 + HB THR 37 OK 95 95 100 100 3.8-4.5 8266/2.1=90, 8959/2.8=80...(9) HZ2 TRP 60 - HB THR 37 far 0 77 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 9173 from cnoeabs.peaks (7.08, 4.59, 72.20 ppm; 3.55 A): 2 out of 2 assignments used, quality = 1.00: HZ PHE 40 + HB THR 37 OK 96 100 100 96 2.0-3.8 2.2/10395=49...(16) QE PHE 40 + HB THR 37 OK 90 93 100 96 2.7-3.9 10395=51, 8265/2.1=36...(19) Violated in 0 structures by 0.00 A. Peak 9176 from cnoeabs.peaks (8.46, 1.00, 19.20 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.95: H LEU 55 + QG2 THR 37 OK 95 95 100 100 3.9-4.6 6707/8258=80...(16) Violated in 0 structures by 0.00 A. Peak 9178 from cnoeabs.peaks (5.37, 4.59, 72.20 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: HG1 THR 37 + HB THR 37 OK 100 100 100 100 2.1-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 9180 from cnoeabs.peaks (5.36, 1.00, 19.20 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HG1 THR 37 + QG2 THR 37 OK 100 100 100 100 2.1-3.0 3.0=100 HA VAL 14 - QG2 THR 37 far 0 100 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 9181 from cnoeabs.peaks (4.59, 3.49, 63.43 ppm; 4.95 A): 1 out of 3 assignments used, quality = 1.00: HB THR 37 + HB2 SER 38 OK 100 100 100 100 4.2-4.7 3.0/8273=83...(13) HA PHE 41 - HA PRO 43 far 0 41 0 - 6.6-6.7 HA PHE 41 - HB2 SER 38 far 0 85 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 9182 from cnoeabs.peaks (4.25, 4.59, 72.20 ppm; 4.23 A): 2 out of 3 assignments used, quality = 1.00: HA SER 38 + HB THR 37 OK 97 98 100 99 4.6-5.2 3.0/1074=71, 3.0/9181=49...(13) HA ALA 24 + HB THR 37 OK 96 100 100 96 4.1-5.3 8955/2.8=64, 3.6/9172=42...(13) HA ALA 47 - HB THR 37 far 0 87 0 - 7.6-8.7 Violated in 16 structures by 0.08 A. Peak 9183 from cnoeabs.peaks (4.24, 1.00, 19.20 ppm; 4.65 A): 2 out of 4 assignments used, quality = 1.00: HA SER 38 + QG2 THR 37 OK 100 100 100 100 5.5-5.8 3.0/1079=78, ~1074=51...(15) HA ALA 24 + QG2 THR 37 OK 96 97 100 99 4.1-5.3 3.6/8266=73, 8955/3.0=70...(15) HA ALA 47 - QG2 THR 37 far 0 99 0 - 7.4-8.4 HA ILE 28 - QG2 THR 37 far 0 98 0 - 9.3-10.2 Violated in 12 structures by 0.05 A. Peak 9184 from cnoeabs.peaks (3.70, 1.00, 19.20 ppm; 4.61 A): 2 out of 5 assignments used, quality = 0.99: HA LEU 55 + QG2 THR 37 OK 99 99 100 99 4.1-4.9 1696/8258=88...(12) HB3 SER 38 + QG2 THR 37 OK 40 100 40 100 6.0-6.3 1090/1079=71...(10) HA GLN 50 - QG2 THR 37 far 15 100 15 - 5.9-7.6 HD2 PRO 35 - QG2 THR 37 far 0 100 0 - 8.5-8.9 HA GLU 63 - QG2 THR 37 far 0 85 0 - 10.0-11.1 Violated in 2 structures by 0.01 A. Peak 9185 from cnoeabs.peaks (3.48, 1.00, 19.20 ppm; 4.42 A): 2 out of 4 assignments used, quality = 1.00: HB2 SER 38 + QG2 THR 37 OK 99 100 100 100 5.5-5.8 8273/3.2=68...(12) HA LEU 51 + QG2 THR 37 OK 98 98 100 99 2.6-4.1 1448/9192=56...(18) HA ARG 66 - QG2 THR 37 far 0 87 0 - 6.4-7.6 HA GLN 49 - QG2 THR 37 far 0 84 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 9186 from cnoeabs.peaks (3.00, 1.00, 19.20 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.95: HE3 LYS 58 + QG2 THR 37 OK 95 100 95 100 3.1-5.7 9555=81, 1.8/9557=79...(11) HB3 ASN 68 - QG2 THR 37 far 0 100 0 - 9.6-11.5 Violated in 6 structures by 0.21 A. Peak 9187 from cnoeabs.peaks (2.85, 1.00, 19.20 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.98: HE2 LYS 58 + QG2 THR 37 OK 98 99 100 100 3.3-5.0 9557=99, 1.8/9186=84...(11) HB2 PHE 10 - QG2 THR 37 far 0 70 0 - 7.1-8.2 Violated in 14 structures by 0.21 A. Peak 9188 from cnoeabs.peaks (2.24, 1.00, 19.20 ppm; 3.57 A): 1 out of 2 assignments used, quality = 0.95: HG3 GLU 54 + QG2 THR 37 OK 95 95 100 100 3.4-3.8 8343=94, 1.8/8264=75...(15) HB3 GLN 49 - QG2 THR 37 far 0 100 0 - 8.8-11.0 Violated in 14 structures by 0.10 A. Peak 9189 from cnoeabs.peaks (2.14, 1.00, 19.20 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: HB3 GLU 54 + QG2 THR 37 OK 100 100 100 100 1.8-3.0 1.8/9192=80...(14) HG2 GLU 110 - QG2 THR 37 far 0 87 0 - 10.0-27.0 Violated in 0 structures by 0.00 A. Peak 9190 from cnoeabs.peaks (3.48, 4.59, 72.20 ppm; 4.65 A): 2 out of 4 assignments used, quality = 1.00: HB2 SER 38 + HB THR 37 OK 98 99 100 100 4.2-4.7 9181=81, 8273/3.0=76...(13) HA LEU 51 + HB THR 37 OK 91 99 100 91 4.0-5.3 10427/2.1=42...(11) HA ARG 66 - HB THR 37 far 0 92 0 - 9.8-11.2 HA GLN 49 - HB THR 37 far 0 90 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 9192 from cnoeabs.peaks (1.96, 1.00, 19.20 ppm; 3.69 A): 1 out of 5 assignments used, quality = 1.00: HB2 GLU 54 + QG2 THR 37 OK 100 100 100 100 1.8-2.8 1.8/9189=68...(18) HB2 GLN 27 - QG2 THR 37 far 0 94 0 - 5.2-6.8 HB3 GLN 27 - QG2 THR 37 far 0 91 0 - 5.4-6.9 HB VAL 69 - QG2 THR 37 far 0 96 0 - 6.1-7.0 HB3 LEU 70 - QG2 THR 37 far 0 99 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 9193 from cnoeabs.peaks (0.87, 4.59, 72.20 ppm; 4.39 A): 2 out of 7 assignments used, quality = 0.98: QD1 LEU 51 + HB THR 37 OK 90 99 95 96 3.6-6.8 10291=34, 8157/10395=28...(17) QG2 VAL 25 + HB THR 37 OK 84 91 95 98 3.5-6.0 4.0/9172=42, 9195/3.9=40...(17) QD1 LEU 12 - HB THR 37 far 0 90 0 - 7.1-7.6 QG1 VAL 69 - HB THR 37 far 0 87 0 - 7.8-8.7 QD1 LEU 109 - HB THR 37 far 0 82 0 - 8.8-22.2 QG1 VAL 103 - HB THR 37 far 0 100 0 - 8.8-11.8 QG2 VAL 103 - HB THR 37 far 0 82 0 - 9.0-11.4 Violated in 6 structures by 0.15 A. Peak 9199 from cnoeabs.peaks (0.19, 4.52, 58.40 ppm; 3.57 A): 1 out of 2 assignments used, quality = 0.97: QB ALA 24 + HA TYR 39 OK 97 99 100 98 1.9-2.7 8146=84, 8279/6480=52...(7) QG1 VAL 102 - HA TYR 39 far 0 63 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 9200 from cnoeabs.peaks (0.11, 4.52, 58.40 ppm; 3.88 A): 2 out of 2 assignments used, quality = 0.98: QB ALA 22 + HA TYR 39 OK 97 98 100 99 3.1-4.8 8129/3.0=64, 8130/3.0=59...(7) QD1 LEU 15 + HA TYR 39 OK 24 100 35 70 3.6-8.2 8822/3.7=37...(4) Violated in 12 structures by 0.17 A. Peak 9201 from cnoeabs.peaks (0.12, 2.03, 39.77 ppm; 3.87 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 22 + HB2 TYR 39 OK 99 99 100 100 2.1-4.8 8129=99, 8130/1.8=78...(8) QD1 LEU 15 + HB2 TYR 39 OK 56 100 65 85 1.9-7.2 8822/2.5=46, 8101/4.4=30...(7) Violated in 8 structures by 0.10 A. Peak 9202 from cnoeabs.peaks (0.13, 2.51, 39.77 ppm; 4.63 A): 2 out of 3 assignments used, quality = 1.00: QB ALA 22 + HB3 TYR 39 OK 100 100 100 100 1.9-4.7 8130=99, 8129/1.8=98...(9) QD1 LEU 15 + HB3 TYR 39 OK 85 99 90 95 2.4-6.5 8822/2.5=66, 8101/4.4=44...(8) QD1 ILE 61 - HB2 ASP 53 far 0 60 0 - 8.2-10.5 Violated in 0 structures by 0.00 A. Peak 9203 from cnoeabs.peaks (6.95, 2.03, 39.77 ppm; 4.70 A): 1 out of 3 assignments used, quality = 0.21: QE PHE 41 + HB2 TYR 39 OK 21 96 30 75 3.5-9.1 11151/8129=51...(4) HD22 ASN 108 - HB2 TYR 39 far 5 100 5 - 4.7-19.7 H LEU 17 - HB2 TYR 39 far 0 79 0 - 7.5-11.3 Violated in 17 structures by 1.80 A. Peak 9204 from cnoeabs.peaks (6.94, 2.51, 39.77 ppm; 5.12 A): 3 out of 6 assignments used, quality = 0.86: QE PHE 41 + HB3 TYR 39 OK 68 82 90 92 3.1-10.0 9203/1.8=86...(3) QD PHE 41 + HB3 TYR 39 OK 41 59 85 82 3.2-8.1 ~9203=64, 8135/8130=45 H ALA 57 + HB2 ASP 53 OK 27 41 100 65 5.3-6.6 9453/4.5=36, 6729/3.0=28 HD22 ASN 108 - HB3 TYR 39 far 5 96 5 - 5.6-20.3 H LEU 17 - HB3 TYR 39 far 0 94 0 - 7.6-10.8 HZ3 TRP 48 - HB2 ASP 53 far 0 78 0 - 7.8-11.2 Violated in 5 structures by 0.05 A. Peak 9208 from cnoeabs.peaks (0.14, 6.35, 117.86 ppm; 5.06 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 22 + QE TYR 39 OK 96 96 100 100 2.6-4.3 8890=97, 8134/2.2=96...(12) QD1 LEU 15 + QE TYR 39 OK 87 88 100 100 2.0-5.1 2.1/8104=88, 8101=86...(14) Violated in 0 structures by 0.00 A. Peak 9214 from cnoeabs.peaks (1.42, 3.40, 41.01 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.98: QB ALA 47 + HB3 PHE 40 OK 98 98 100 100 2.3-3.8 8307/1.8=83, 2.1/9223=64...(20) HG LEU 17 - HB3 PHE 40 far 0 73 0 - 9.2-11.9 HB3 LYS 52 - HB3 PHE 40 far 0 92 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 9216 from cnoeabs.peaks (1.42, 2.66, 41.01 ppm; 3.93 A): 1 out of 6 assignments used, quality = 0.98: QB ALA 47 + HB2 PHE 40 OK 98 98 100 100 1.8-2.5 8307=98, 9214/1.8=72...(21) HB2 LYS 88 - HB2 ASP 82 far 0 70 0 - 6.8-10.6 HG LEU 70 - HB3 ASP 65 far 0 84 0 - 8.7-9.4 HG LEU 17 - HB2 PHE 40 far 0 73 0 - 8.7-11.2 HB3 LYS 52 - HB2 PHE 40 far 0 92 0 - 9.4-10.8 QB ALA 3 - HB3 ASP 65 far 0 62 0 - 9.7-17.3 Violated in 0 structures by 0.00 A. Peak 9217 from cnoeabs.peaks (1.58, 2.66, 41.01 ppm; 4.32 A): 2 out of 11 assignments used, quality = 0.96: QB ALA 62 + HB3 ASP 65 OK 89 89 100 100 1.9-2.8 8390=99, 9652/1.8=84...(14) HB3 LEU 83 + HB2 ASP 82 OK 63 77 85 96 5.1-7.0 3.1/10577=50...(11) HB2 ARG 66 - HB3 ASP 65 poor 17 84 20 - 4.9-6.5 HB2 LEU 55 - HB3 ASP 65 far 0 65 0 - 5.9-8.4 HG13 ILE 67 - HB3 ASP 65 far 0 74 0 - 5.9-6.8 HG13 ILE 77 - HB2 PHE 40 far 0 100 0 - 7.3-8.7 HG2 ARG 44 - HB2 PHE 40 far 0 100 0 - 7.4-10.6 HB3 LYS 58 - HB3 ASP 65 far 0 73 0 - 7.6-9.6 HB3 LYS 13 - HB2 PHE 40 far 0 87 0 - 8.2-10.4 HG3 ARG 44 - HB2 PHE 40 far 0 100 0 - 8.7-9.9 HG LEU 36 - HB3 ASP 65 far 0 86 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 9218 from cnoeabs.peaks (1.71, 7.13, 132.58 ppm; 5.35 A): 2 out of 4 assignments used, quality = 1.00: HG12 ILE 23 + QD PHE 40 OK 98 98 100 100 2.2-3.6 8902=98, 2.1/8904=94...(19) HB VAL 25 + QD PHE 40 OK 91 100 95 96 5.1-6.9 ~10400=26, 2.1/9220=26...(20) HG LEU 55 - QD PHE 40 far 0 68 0 - 6.9-8.6 HB3 LEU 36 - QD PHE 40 far 0 62 0 - 8.3-10.8 Violated in 0 structures by 0.00 A. Peak 9219 from cnoeabs.peaks (1.10, 7.13, 132.58 ppm; 5.44 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 51 + QD PHE 40 OK 100 100 100 100 2.3-5.9 3.1/10759=78...(35) HG LEU 51 + QD PHE 40 OK 99 99 100 100 3.0-5.9 2.1/10759=89...(31) HB VAL 14 - QD PHE 40 far 0 93 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 9220 from cnoeabs.peaks (0.86, 7.13, 132.58 ppm; 4.40 A): 3 out of 10 assignments used, quality = 1.00: QD1 LEU 51 + QD PHE 40 OK 99 100 100 100 1.9-4.9 2.1/10759=67...(29) QD1 LEU 12 + QD PHE 40 OK 77 98 100 78 4.4-5.9 9210/6488=21...(14) QG2 VAL 25 + QD PHE 40 OK 66 98 75 90 4.8-7.0 2.1/9218=26...(19) QD1 LEU 17 - QD PHE 40 far 0 91 0 - 7.1-9.1 QG1 VAL 69 - QD PHE 40 far 0 64 0 - 8.1-9.1 QG2 VAL 103 - QD PHE 40 far 0 58 0 - 8.3-11.8 QD2 LEU 17 - QD PHE 40 far 0 97 0 - 8.4-10.9 HG LEU 15 - QD PHE 40 far 0 95 0 - 8.8-10.8 QG1 VAL 103 - QD PHE 40 far 0 95 0 - 9.0-11.5 QG2 VAL 102 - QD PHE 40 far 0 94 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 9222 from cnoeabs.peaks (4.23, 2.66, 41.01 ppm; 4.41 A): 2 out of 5 assignments used, quality = 1.00: HA ALA 47 + HB2 PHE 40 OK 100 100 100 100 1.9-2.8 2.1/8307=88, 9223/1.8=79...(16) HA ALA 24 + HB2 PHE 40 OK 65 84 100 78 4.1-5.8 8973/6486=39...(10) HB THR 5 - HB3 ASP 65 far 0 49 0 - 7.4-14.6 HA SER 38 - HB2 PHE 40 far 0 98 0 - 7.5-9.3 HA HIS 59 - HB3 ASP 65 far 0 79 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 9223 from cnoeabs.peaks (4.23, 3.40, 41.01 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: HA ALA 47 + HB3 PHE 40 OK 100 100 100 100 1.9-3.0 2.1/9214=79, 9292/1.8=62...(16) HA ALA 24 - HB3 PHE 40 poor 18 90 20 - 5.6-7.0 HA SER 38 - HB3 PHE 40 far 0 99 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 9224 from cnoeabs.peaks (4.25, 7.13, 132.58 ppm; 5.99 A): 3 out of 3 assignments used, quality = 1.00: HA ALA 24 + QD PHE 40 OK 99 100 100 100 2.4-4.2 8973/6488=83, 8966=50...(18) HA SER 38 + QD PHE 40 OK 96 96 100 100 6.0-7.2 ~8272=71, ~10881=58...(15) HA ALA 47 + QD PHE 40 OK 83 83 100 100 2.1-3.8 2.1/9289=99, ~8307=85...(22) Violated in 0 structures by 0.00 A. Peak 9227 from cnoeabs.peaks (9.29, 6.90, 131.05 ppm; 4.75 A): 2 out of 2 assignments used, quality = 1.00: H TRP 42 + QD PHE 41 OK 99 99 100 100 2.3-4.3 4.6=100 H PHE 41 + QD PHE 41 OK 95 95 100 100 2.2-4.2 4.5=100 Violated in 0 structures by 0.00 A. Peak 9228 from cnoeabs.peaks (5.04, 6.90, 131.05 ppm; 5.19 A): 1 out of 2 assignments used, quality = 0.92: HA PHE 40 + QD PHE 41 OK 92 95 100 96 3.2-5.9 6494/6503=88, 9229/2.5=69 HA LEU 17 - QD PHE 41 far 5 99 5 - 6.6-8.4 Violated in 1 structures by 0.03 A. Peak 9229 from cnoeabs.peaks (5.04, 3.03, 42.10 ppm; 5.41 A): 1 out of 4 assignments used, quality = 0.93: HA PHE 40 + HB3 PHE 41 OK 93 96 100 97 4.2-5.6 6494/6502=88, 9228/2.5=78 HA GLN 27 - HE3 LYS 58 far 3 69 5 - 6.1-9.0 HA LEU 17 - HB3 PHE 41 far 0 99 0 - 7.2-12.3 HA PRO 35 - HE3 LYS 58 far 0 78 0 - 8.4-10.1 Violated in 9 structures by 0.06 A. Peak 9230 from cnoeabs.peaks (0.82, 6.90, 131.05 ppm; 4.91 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 17 + QD PHE 41 OK 97 97 100 100 1.9-3.9 11146/2.2=88, ~11145=48...(18) QD2 LEU 17 + QD PHE 41 OK 90 91 100 99 3.5-6.2 ~11146=63, ~11145=48...(16) HG LEU 15 - QD PHE 41 poor 19 93 25 83 5.8-9.1 2.1/9231=29, ~8102=26...(9) QG2 ILE 23 - QD PHE 41 far 0 93 0 - 6.6-8.0 QD1 LEU 51 - QD PHE 41 far 0 67 0 - 7.6-11.2 QD1 LEU 12 - QD PHE 41 far 0 87 0 - 9.0-10.3 QD1 LEU 109 - QD PHE 41 far 0 93 0 - 9.1-20.1 Violated in 0 structures by 0.00 A. Peak 9231 from cnoeabs.peaks (0.13, 6.90, 131.05 ppm; 5.23 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 22 + QD PHE 41 OK 100 100 100 100 2.0-3.7 11151/2.2=98...(15) QD1 LEU 15 + QD PHE 41 OK 67 95 75 94 4.5-8.1 8821/3.8=70, 8102/2.2=38...(11) Violated in 0 structures by 0.00 A. Peak 9234 from cnoeabs.peaks (0.13, 4.61, 58.38 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 22 + HA PHE 41 OK 100 100 100 100 2.0-2.8 8132=100, 2.1/8133=72...(11) QD1 LEU 15 - HA PHE 41 far 5 98 5 - 5.4-8.9 Violated in 0 structures by 0.00 A. Peak 9238 from cnoeabs.peaks (1.43, 3.17, 31.06 ppm; 4.30 A): 2 out of 4 assignments used, quality = 1.00: * QB ALA 47 + HB2 TRP 42 OK 99 100 100 99 2.1-3.7 8308=50, 9282/4.2=48...(15) QB ALA 47 + HB3 TRP 42 OK 99 100 100 99 2.1-3.3 8308=50, 8308/1.8=48...(15) HB ILE 77 - HB3 TRP 42 far 0 65 0 - 6.9-8.4 HB ILE 77 - HB2 TRP 42 far 0 65 0 - 7.3-8.6 Violated in 0 structures by 0.00 A. Peak 9239 from cnoeabs.peaks (0.31, 3.17, 31.06 ppm; 5.19 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 21 + HB3 TRP 42 OK 100 100 100 100 2.5-4.0 8880/3.8=63...(12) * QG1 VAL 21 + HB2 TRP 42 OK 100 100 100 100 3.8-5.0 8880/3.8=63...(12) QG2 VAL 76 - HB3 TRP 42 far 0 96 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 9240 from cnoeabs.peaks (8.73, 5.62, 53.20 ppm; 5.39 A): 1 out of 1 assignment used, quality = 1.00: H ALA 45 + HA TRP 42 OK 100 100 100 100 1.9-2.7 8294=100, 6540/9255=78...(15) Violated in 0 structures by 0.00 A. Peak 9244 from cnoeabs.peaks (5.10, 3.53, 49.50 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.84: HA ASN 20 + HD2 PRO 43 OK 84 99 100 85 3.5-5.7 9245/1.8=77...(3) HA ASP 46 - HD2 PRO 43 far 0 77 0 - 6.2-9.0 Violated in 15 structures by 0.43 A. Peak 9245 from cnoeabs.peaks (5.11, 3.86, 49.50 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.85: HA ASN 20 + HD3 PRO 43 OK 85 100 95 89 4.1-5.9 9244/1.8=74...(4) HA ASP 46 - HD3 PRO 43 far 0 90 0 - 6.2-9.1 Violated in 18 structures by 0.53 A. Peak 9246 from cnoeabs.peaks (5.62, 3.52, 63.05 ppm; 4.27 A): 1 out of 3 assignments used, quality = 1.00: * HA TRP 42 + HA PRO 43 OK 100 100 100 100 2.3-2.6 2.5=100 HA ALA 22 - HA PRO 43 far 0 98 0 - 6.8-7.9 HA ALA 22 - HB2 SER 38 far 0 51 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 9247 from cnoeabs.peaks (6.88, 3.53, 49.50 ppm; 5.29 A): 1 out of 3 assignments used, quality = 0.99: HH2 TRP 80 + HD2 PRO 43 OK 99 99 100 100 3.5-6.7 11129/1.8=97...(10) QD PHE 41 - HD2 PRO 43 lone 1 95 45 1 5.1-7.9 H LEU 17 - HD2 PRO 43 far 0 61 0 - 9.4-11.3 Violated in 8 structures by 0.26 A. Peak 9248 from cnoeabs.peaks (7.22, 3.86, 49.50 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.45: HZ3 TRP 80 + HD3 PRO 43 OK 45 100 45 100 4.4-9.0 2.4/11129=86, ~9247=51...(10) Violated in 17 structures by 1.82 A. Peak 9251 from cnoeabs.peaks (1.47, 3.77, 59.38 ppm; 4.10 A): 2 out of 2 assignments used, quality = 1.00: HG2 PRO 43 + HA ARG 44 OK 96 100 100 96 4.1-4.1 2.3/1253=33, ~6530=33...(17) QB ALA 45 + HA ARG 44 OK 92 100 100 92 4.5-4.7 8293/3.0=53, ~6540=30...(7) Violated in 0 structures by 0.00 A. Peak 9252 from cnoeabs.peaks (2.38, 2.97, 43.70 ppm; 4.69 A): 2 out of 8 assignments used, quality = 0.89: HB2 PHE 41 + HD2 ARG 44 OK 68 100 80 84 2.2-7.2 10896/3.5=49, ~10903=28...(6) HB2 PHE 41 + HD3 ARG 44 OK 68 100 80 84 3.0-7.2 10896/3.5=49, ~10903=28...(6) HB3 LEU 17 - HD2 ARG 44 far 0 91 0 - 7.7-12.4 HG3 GLN 19 - HD3 ARG 44 far 0 99 0 - 7.9-14.0 HG3 GLN 19 - HD2 ARG 44 far 0 99 0 - 7.9-14.8 HB3 LEU 17 - HD3 ARG 44 far 0 91 0 - 8.7-11.6 HG2 GLN 50 - HD3 ARG 44 far 0 100 0 - 8.8-13.1 HG2 GLN 50 - HD2 ARG 44 far 0 100 0 - 9.2-14.0 Violated in 7 structures by 0.29 A. Peak 9258 from cnoeabs.peaks (9.30, 1.62, 30.40 ppm; 5.88 A): 2 out of 2 assignments used, quality = 1.00: H PHE 41 + HB2 ARG 44 OK 100 100 100 100 4.0-6.3 9232=99, 6502/10899=83...(5) H TRP 42 + HB2 ARG 44 OK 99 100 100 99 3.0-5.8 4.6/10899=72...(8) Violated in 0 structures by 0.00 A. Peak 9261 from cnoeabs.peaks (9.31, 1.47, 21.93 ppm; 4.60 A): 2 out of 2 assignments used, quality = 0.99: H TRP 42 + QB ALA 45 OK 92 98 100 95 4.7-5.9 ~8294=38, ~9240=30...(14) H PHE 41 + QB ALA 45 OK 84 100 100 84 3.0-4.2 9232/8293=38, 9233=28...(9) Violated in 0 structures by 0.00 A. Peak 9262 from cnoeabs.peaks (8.16, 5.13, 51.71 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.96: HE3 TRP 42 + HA ASP 46 OK 96 100 100 96 2.0-3.4 9263/6561=62...(9) HE3 TRP 42 - HA ASN 20 far 0 77 0 - 8.0-9.7 Violated in 0 structures by 0.00 A. Peak 9265 from cnoeabs.peaks (7.35, 5.13, 51.71 ppm; 4.07 A): 2 out of 6 assignments used, quality = 0.94: HZ3 TRP 42 + HA ASP 46 OK 90 98 100 92 3.2-5.2 2.5/9262=66, 10409=51...(7) H ASN 20 + HA ASN 20 OK 41 41 100 100 2.8-2.9 3.0=100 HE22 GLN 50 - HA ASP 46 far 5 100 5 - 5.3-6.8 HE22 GLN 81 - HA ASN 20 far 0 70 0 - 6.2-11.7 HH2 TRP 16 - HA ASN 20 far 0 75 0 - 8.9-10.8 HZ3 TRP 42 - HA ASN 20 far 0 72 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 9266 from cnoeabs.peaks (5.13, 4.51, 49.72 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 46 + HA ALA 45 OK 100 100 100 100 4.3-5.1 4.9=100 Violated in 2 structures by 0.01 A. Peak 9270 from cnoeabs.peaks (2.59, 1.47, 21.93 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.98: HB2 ASP 46 + QB ALA 45 OK 98 100 100 98 4.4-4.6 6556/6554=76...(7) HB3 ASP 53 - QB ALA 45 far 0 84 0 - 8.1-9.4 Violated in 13 structures by 0.04 A. Peak 9271 from cnoeabs.peaks (2.04, 1.47, 21.93 ppm; 4.83 A): 2 out of 3 assignments used, quality = 1.00: HG3 GLN 50 + QB ALA 45 OK 99 99 100 100 2.7-4.8 3.5/9393=81...(10) HB2 GLN 49 + QB ALA 45 OK 49 85 90 64 5.7-6.8 9370/9270=29...(5) HB2 TYR 39 - QB ALA 45 far 0 100 0 - 8.0-9.8 Violated in 0 structures by 0.00 A. Peak 9272 from cnoeabs.peaks (1.60, 4.51, 49.72 ppm; 4.38 A): 3 out of 5 assignments used, quality = 0.94: HB2 ARG 44 + HA ALA 45 OK 90 94 100 95 4.3-5.0 6542/3.0=71, 8293/2.1=46...(8) HG2 ARG 44 + HA ALA 45 OK 25 77 35 94 4.1-6.6 ~6542=36, ~8293=35...(10) HG3 ARG 44 + HA ALA 45 OK 21 73 30 94 3.9-7.0 ~6542=36, ~8293=35...(10) HB3 PRO 43 - HA ALA 45 far 3 61 5 - 5.8-7.1 HB2 GLN 50 - HA ALA 45 far 0 90 0 - 6.9-9.1 Violated in 13 structures by 0.08 A. Peak 9274 from cnoeabs.peaks (1.42, 5.13, 51.71 ppm; 3.76 A): 1 out of 4 assignments used, quality = 0.97: QB ALA 47 + HA ASP 46 OK 97 100 100 97 4.0-4.1 2.9/6561=69, 8312=66...(10) QB ALA 47 - HA ASN 20 far 0 76 0 - 7.8-8.8 HB ILE 77 - HA ASP 46 far 0 61 0 - 8.4-9.6 HB3 LYS 52 - HA ASP 46 far 0 81 0 - 9.2-10.8 Violated in 20 structures by 0.28 A. Peak 9276 from cnoeabs.peaks (1.46, 2.58, 37.84 ppm; 4.81 A): 2 out of 4 assignments used, quality = 1.00: QB ALA 45 + HB2 ASP 46 OK 100 100 100 100 4.4-4.6 9270=99, 6554/6556=83...(7) QB ALA 47 + HB2 ASP 46 OK 65 70 100 93 5.4-6.0 8312/3.0=52, ~6561=46...(6) HB3 LEU 51 - HB2 ASP 46 far 0 88 0 - 7.1-9.7 HG2 PRO 43 - HB2 ASP 46 far 0 93 0 - 8.6-11.0 Violated in 0 structures by 0.00 A. Peak 9277 from cnoeabs.peaks (2.05, 2.58, 37.84 ppm; 4.91 A): 2 out of 2 assignments used, quality = 1.00: HB2 GLN 49 + HB2 ASP 46 OK 99 99 100 100 2.0-3.7 9371/1.8=84, 9370=72...(12) HG3 GLN 50 + HB2 ASP 46 OK 62 99 100 62 2.6-4.2 9271/9270=31...(4) Violated in 0 structures by 0.00 A. Peak 9278 from cnoeabs.peaks (2.24, 2.58, 37.84 ppm; 5.53 A): 1 out of 2 assignments used, quality = 0.98: HB3 GLN 49 + HB2 ASP 46 OK 98 98 100 100 3.3-4.8 9373/1.8=92, ~9371=77...(10) HG3 GLU 54 - HB2 ASP 46 far 0 88 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 9279 from cnoeabs.peaks (2.27, 3.17, 37.84 ppm; 4.84 A): 3 out of 7 assignments used, quality = 0.99: HB3 GLN 49 + HB3 ASP 46 OK 93 93 100 100 2.8-4.8 9373=90, 1.8/9371=80...(9) HG2 GLN 49 + HB3 ASP 46 OK 79 79 100 100 2.4-4.4 9374=67, 2.9/9371=67...(12) HG2 GLN 86 + HB3 ASN 85 OK 61 64 100 95 4.3-5.8 3352/4.4=62, ~10010=37...(10) HB2 GLN 86 - HB3 ASN 85 far 4 71 5 - 5.8-7.3 HG3 GLN 89 - HB3 ASN 85 far 0 43 0 - 8.1-15.7 HG2 GLN 89 - HB3 ASN 85 far 0 56 0 - 9.0-14.1 HG3 GLU 54 - HB3 ASP 46 far 0 99 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 9280 from cnoeabs.peaks (2.05, 3.17, 37.84 ppm; 4.49 A): 2 out of 2 assignments used, quality = 1.00: HB2 GLN 49 + HB3 ASP 46 OK 99 99 100 100 1.9-4.4 9371=84, 1.8/9373=69...(11) HG3 GLN 50 + HB3 ASP 46 OK 53 99 100 53 3.3-5.5 9277/1.8=26...(6) Violated in 0 structures by 0.00 A. Peak 9281 from cnoeabs.peaks (1.45, 3.17, 37.84 ppm; 4.88 A): 2 out of 5 assignments used, quality = 0.99: QB ALA 45 + HB3 ASP 46 OK 94 94 100 100 4.6-5.6 9270/1.8=83, 6554/3.9=77...(8) QB ALA 47 + HB3 ASP 46 OK 85 88 100 96 5.1-6.0 8312/3.0=67, ~6561=48...(7) HG2 PRO 43 - HB3 ASP 46 far 0 77 0 - 7.1-10.8 HB3 LEU 51 - HB3 ASP 46 far 0 70 0 - 7.1-10.6 HB ILE 77 - HB3 ASP 46 far 0 99 0 - 9.2-11.6 Violated in 2 structures by 0.00 A. Peak 9282 from cnoeabs.peaks (8.16, 1.43, 20.20 ppm; 4.29 A): 1 out of 3 assignments used, quality = 0.98: HE3 TRP 42 + QB ALA 47 OK 98 100 100 99 3.2-4.8 9263/2.9=70...(11) H LEU 70 - QB ALA 47 far 0 96 0 - 9.1-9.9 H PHE 79 - QB ALA 47 far 0 100 0 - 9.4-10.3 Violated in 4 structures by 0.09 A. Peak 9283 from cnoeabs.peaks (8.43, 1.43, 20.20 ppm; 4.58 A): 2 out of 4 assignments used, quality = 0.99: H TRP 48 + QB ALA 47 OK 98 98 100 100 2.0-2.6 3.6=100 H ALA 22 + QB ALA 47 OK 56 77 85 85 5.4-6.4 4.3/9293=54, 3.0/8313=37...(6) H ASN 78 - QB ALA 47 far 0 84 0 - 7.6-8.9 H LEU 55 - QB ALA 47 far 0 96 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 9284 from cnoeabs.peaks (8.77, 1.43, 20.20 ppm; 4.67 A): 2 out of 2 assignments used, quality = 0.84: H ILE 23 + QB ALA 47 OK 64 65 100 98 2.5-3.3 5.0/8303=57, 4.9/8305=57...(12) H ALA 45 + QB ALA 47 OK 57 70 100 82 4.5-5.2 ~8295=43, ~8301=34...(8) Violated in 0 structures by 0.00 A. Peak 9285 from cnoeabs.peaks (9.04, 1.43, 20.20 ppm; 5.12 A): 1 out of 1 assignment used, quality = 0.84: H PHE 40 + QB ALA 47 OK 84 84 100 100 3.1-4.1 9211=84, 3.0/10401=81...(15) Violated in 0 structures by 0.00 A. Peak 9288 from cnoeabs.peaks (7.13, 4.23, 54.83 ppm; 5.30 A): 2 out of 3 assignments used, quality = 1.00: QD PHE 40 + HA ALA 47 OK 100 100 100 100 2.1-3.8 9289/2.1=93, 2.5/9223=90...(21) HZ PHE 40 + HA ALA 47 OK 52 57 95 95 5.9-6.9 5.8/9223=50, 5.8/9292=45...(13) HD1 TRP 16 - HA LEU 109 far 0 50 0 - 9.5-20.1 Violated in 0 structures by 0.00 A. Peak 9289 from cnoeabs.peaks (7.12, 1.43, 20.20 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 40 + QB ALA 47 OK 100 100 100 100 2.5-3.8 2.5/8307=77, 2.5/9214=68...(27) HZ PHE 40 - QB ALA 47 far 0 79 0 - 6.1-7.1 Violated in 0 structures by 0.00 A. Peak 9292 from cnoeabs.peaks (2.69, 4.23, 54.83 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.84: HB2 PHE 40 + HA ALA 47 OK 84 84 100 100 1.9-2.8 1.8/9223=92, 9216/2.1=79...(16) Violated in 0 structures by 0.00 A. Peak 9293 from cnoeabs.peaks (0.30, 1.43, 20.20 ppm; 4.26 A): 1 out of 3 assignments used, quality = 0.92: QG1 VAL 21 + QB ALA 47 OK 92 99 100 93 3.9-5.0 9976/10789=65, 8867=41...(10) QG2 VAL 76 - QB ALA 47 far 0 100 0 - 7.4-8.1 QD2 LEU 55 - QB ALA 47 far 0 71 0 - 7.8-9.3 Violated in 12 structures by 0.15 A. Peak 9295 from cnoeabs.peaks (3.56, 6.70, 125.35 ppm; 4.45 A): 2 out of 4 assignments used, quality = 1.00: HA THR 74 + HD1 TRP 48 OK 98 98 100 100 3.2-4.2 9914=98, 8498/8478=68...(16) HA TRP 48 + HD1 TRP 48 OK 87 87 100 100 2.7-3.4 4.6=89, 9319/8506=51...(12) HA ILE 67 - HD1 TRP 48 far 0 100 0 - 7.8-9.0 HA VAL 76 - HD1 TRP 48 far 0 63 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 9296 from cnoeabs.peaks (3.44, 7.27, 120.40 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.98: HA GLN 49 + HE3 TRP 48 OK 98 98 100 100 2.3-3.6 8316=98, 3.0/9352=72...(9) HA LEU 51 - HE3 TRP 48 far 0 84 0 - 7.8-9.3 HA ARG 66 - HE3 TRP 60 far 0 47 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 9297 from cnoeabs.peaks (3.89, 7.27, 120.40 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.49: HA ILE 61 + HE3 TRP 60 OK 49 51 100 96 2.7-3.5 11085/2.5=62...(11) HB3 SER 4 - HE3 TRP 60 far 0 35 0 - 10.0-17.5 Violated in 0 structures by 0.00 A. Peak 9298 from cnoeabs.peaks (6.72, 3.58, 62.67 ppm; 4.20 A): 1 out of 3 assignments used, quality = 0.96: HD1 TRP 48 + HA TRP 48 OK 96 96 100 99 2.7-3.4 4.6=74, 9324/9319=47...(12) HE21 GLN 49 - HA TRP 48 far 4 75 5 - 5.6-8.1 HD22 ASN 78 - HA TRP 48 far 0 81 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 9299 from cnoeabs.peaks (7.29, 3.58, 62.67 ppm; 4.76 A): 1 out of 3 assignments used, quality = 0.98: HE3 TRP 48 + HA TRP 48 OK 98 98 100 100 4.3-4.9 4.7=100 HZ2 TRP 48 - HA TRP 48 far 0 68 0 - 6.5-6.8 HH2 TRP 42 - HA TRP 48 far 0 99 0 - 8.0-10.5 Violated in 6 structures by 0.02 A. Peak 9300 from cnoeabs.peaks (7.57, 3.58, 62.67 ppm; 4.55 A): 1 out of 2 assignments used, quality = 1.00: H GLN 49 + HA TRP 48 OK 100 100 100 100 3.5-3.6 3.6=100 H GLU 75 - HA TRP 48 far 0 59 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 9301 from cnoeabs.peaks (7.68, 3.58, 62.67 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.92: H LEU 51 + HA TRP 48 OK 92 92 100 100 3.6-4.2 9404=92, 6637/9424=63...(11) H GLU 54 - HA TRP 48 far 0 61 0 - 7.7-8.5 H VAL 69 - HA TRP 48 far 0 99 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 9302 from cnoeabs.peaks (8.43, 3.58, 62.67 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.99: H TRP 48 + HA TRP 48 OK 99 99 100 100 2.7-2.8 3.0=100 H LEU 55 - HA TRP 48 far 0 94 0 - 8.6-9.4 H ASN 78 - HA TRP 48 far 0 81 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 9304 from cnoeabs.peaks (8.40, 6.70, 125.35 ppm; 5.69 A): 2 out of 4 assignments used, quality = 1.00: H TRP 48 + HD1 TRP 48 OK 99 99 100 100 4.5-4.9 5.6=100 H ALA 73 + HD1 TRP 48 OK 88 88 100 100 4.2-5.0 2.9/8478=99, 9894=88...(13) H ASP 53 - HD1 TRP 48 far 0 93 0 - 8.6-9.6 H LEU 55 - HD1 TRP 48 far 0 59 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 9305 from cnoeabs.peaks (8.49, 6.70, 125.35 ppm; 5.31 A): 1 out of 2 assignments used, quality = 0.94: H THR 74 + HD1 TRP 48 OK 94 94 100 100 3.0-3.9 9307/2.6=97, 9913=92...(9) H ASN 78 - HD1 TRP 48 far 0 59 0 - 7.0-7.9 Violated in 0 structures by 0.00 A. Peak 9314 from cnoeabs.peaks (1.51, 3.58, 62.67 ppm; 3.95 A): 2 out of 3 assignments used, quality = 0.99: QB ALA 73 + HA TRP 48 OK 95 99 100 96 3.2-3.8 8057/8058=51...(9) HB3 LEU 51 + HA TRP 48 OK 74 75 100 99 2.4-4.8 3.1/9320=56, 9403=43...(16) HG LEU 12 - HA TRP 48 far 0 98 0 - 7.4-8.1 Violated in 0 structures by 0.00 A. Peak 9315 from cnoeabs.peaks (1.42, 3.58, 62.67 ppm; 4.25 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 47 + HA TRP 48 OK 99 100 100 99 3.6-3.8 8303/8058=68, 5.0=63...(10) HB3 LYS 52 - HA TRP 48 poor 20 81 30 81 5.0-7.0 4.0/9424=48...(11) HG LEU 70 - HA TRP 48 far 5 100 5 - 5.7-7.3 HB ILE 77 - HA TRP 48 far 0 61 0 - 6.3-7.4 Violated in 0 structures by 0.00 A. Peak 9316 from cnoeabs.peaks (1.11, 3.58, 62.67 ppm; 4.36 A): 2 out of 3 assignments used, quality = 1.00: HG LEU 51 + HA TRP 48 OK 100 100 100 100 3.6-5.6 2.1/9320=80, 3.0/9403=55...(14) HB2 LEU 51 + HA TRP 48 OK 99 99 100 99 2.5-5.7 1.8/9403=67, 3.1/9320=67...(14) HG3 ARG 66 - HA TRP 48 far 0 93 0 - 9.8-12.7 Violated in 3 structures by 0.01 A. Peak 9317 from cnoeabs.peaks (0.86, 3.58, 62.67 ppm; 4.98 A): 3 out of 5 assignments used, quality = 1.00: QD1 LEU 51 + HA TRP 48 OK 100 100 100 100 1.9-5.1 2.1/9320=94, 3.1/9403=68...(14) QD1 LEU 12 + HA TRP 48 OK 84 99 100 85 4.4-5.0 188/8058=28...(10) QG2 VAL 25 + HA TRP 48 OK 47 99 65 72 5.7-7.6 1480/9405=27...(8) QG1 VAL 69 - HA TRP 48 far 0 65 0 - 7.8-8.8 QG2 VAL 102 - HA TRP 48 far 0 95 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 9318 from cnoeabs.peaks (0.76, 3.58, 62.67 ppm; 3.46 A): 2 out of 5 assignments used, quality = 1.00: QD1 ILE 23 + HA TRP 48 OK 100 100 100 100 2.0-2.9 8058=95, 8303/9315=32...(21) HG2 LYS 52 + HA TRP 48 OK 33 65 80 62 4.2-6.5 4.9/9424=24...(14) QG2 VAL 69 - HA TRP 48 far 0 90 0 - 5.4-6.4 HB3 LEU 55 - HA TRP 48 far 0 98 0 - 9.2-10.7 QD2 LEU 36 - HA TRP 48 far 0 71 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 9319 from cnoeabs.peaks (0.59, 3.58, 62.67 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: QD1 ILE 77 + HA TRP 48 OK 100 100 100 100 3.1-4.2 8509/3.0=65, 9322/3.0=54...(15) QD2 LEU 12 - HA TRP 48 far 0 59 0 - 5.9-6.7 HB2 PRO 43 - HA TRP 48 far 0 100 0 - 9.8-11.9 Violated in 2 structures by 0.01 A. Peak 9320 from cnoeabs.peaks (0.47, 3.58, 62.67 ppm; 4.01 A): 1 out of 5 assignments used, quality = 0.98: QD2 LEU 51 + HA TRP 48 OK 98 99 100 100 2.0-4.1 9405=94, 1477/9403=47...(21) HG12 ILE 77 - HA TRP 48 far 0 70 0 - 5.9-7.3 QD1 LEU 55 - HA TRP 48 far 0 68 0 - 6.2-7.5 HB2 LYS 52 - HA TRP 48 far 0 100 0 - 6.6-7.9 QG2 VAL 14 - HA TRP 48 far 0 65 0 - 7.0-8.0 Violated in 1 structures by 0.01 A. Peak 9321 from cnoeabs.peaks (0.58, 2.78, 29.31 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 77 + HB2 TRP 48 OK 100 100 100 100 2.6-4.7 8509=100, 9322/1.8=69...(12) HB2 PRO 43 - HB2 TRP 48 far 0 100 0 - 7.7-10.3 Violated in 3 structures by 0.06 A. Peak 9322 from cnoeabs.peaks (0.59, 3.39, 29.31 ppm; 4.30 A): 1 out of 3 assignments used, quality = 1.00: QD1 ILE 77 + HB3 TRP 48 OK 100 100 100 100 2.1-4.5 8509/1.8=91, 9319/3.0=67...(16) QD2 LEU 12 - HB3 TRP 48 far 0 59 0 - 6.3-8.6 HB2 PRO 43 - HB3 TRP 48 far 0 100 0 - 7.9-10.4 Violated in 1 structures by 0.01 A. Peak 9323 from cnoeabs.peaks (1.52, 6.70, 125.35 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 73 + HD1 TRP 48 OK 100 100 100 100 1.8-2.2 8478=99, 9345/2.6=65...(16) HB3 LEU 51 - HD1 TRP 48 poor 17 61 45 63 4.4-6.4 3.1/10423=33...(6) HG LEU 12 - HD1 TRP 48 far 0 100 0 - 6.7-7.9 Violated in 0 structures by 0.00 A. Peak 9324 from cnoeabs.peaks (0.58, 6.70, 125.35 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 77 + HD1 TRP 48 OK 100 100 100 100 2.4-3.5 8506=100, 8509/3.9=65...(12) Violated in 0 structures by 0.00 A. Peak 9325 from cnoeabs.peaks (0.76, 6.70, 125.35 ppm; 5.62 A): 3 out of 3 assignments used, quality = 1.00: QD1 ILE 23 + HD1 TRP 48 OK 100 100 100 100 2.7-3.9 8746=100, 8058/9298=82...(14) QG2 VAL 69 + HD1 TRP 48 OK 94 94 100 100 4.9-6.2 8449/8478=89...(7) HG2 LYS 52 + HD1 TRP 48 OK 51 73 85 83 5.1-8.5 9413/9329=46...(9) Violated in 0 structures by 0.00 A. Peak 9328 from cnoeabs.peaks (-0.13, 3.58, 62.67 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 70 + HA TRP 48 OK 100 100 100 100 3.0-4.2 9410/9405=80...(20) Violated in 0 structures by 0.00 A. Peak 9329 from cnoeabs.peaks (-0.13, 6.70, 125.35 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 70 + HD1 TRP 48 OK 100 100 100 100 3.1-4.1 9350/2.6=100...(22) Violated in 0 structures by 0.00 A. Peak 9330 from cnoeabs.peaks (0.42, 7.32, 114.28 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 70 + HZ2 TRP 48 OK 100 100 100 100 2.9-4.4 10480=100, 2.1/9840=74...(21) QD1 LEU 55 - HZ2 TRP 48 far 0 99 0 - 6.8-8.1 Violated in 2 structures by 0.01 A. Peak 9331 from cnoeabs.peaks (0.40, 7.08, 124.04 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.91: QD1 LEU 70 + HH2 TRP 48 OK 91 91 100 100 3.4-5.1 10480/2.5=91...(17) QD1 LEU 55 - HH2 TRP 48 far 0 77 0 - 7.5-9.4 Violated in 0 structures by 0.00 A. Peak 9332 from cnoeabs.peaks (1.60, 7.32, 114.28 ppm; 4.12 A): 1 out of 5 assignments used, quality = 1.00: HB2 LEU 70 + HZ2 TRP 48 OK 100 100 100 100 2.0-3.4 9834=85, 9344/2.8=72...(22) HG13 ILE 67 - HZ2 TRP 48 far 0 100 0 - 7.4-8.7 HB2 ARG 66 - HZ2 TRP 48 far 0 97 0 - 8.4-10.7 HG13 ILE 77 - HZ2 TRP 48 far 0 77 0 - 9.1-10.6 HB2 LEU 55 - HZ2 TRP 48 far 0 100 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 9333 from cnoeabs.peaks (1.17, 7.08, 124.04 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.99: HD3 LYS 52 + HH2 TRP 48 OK 99 99 100 100 3.1-5.1 9434=99, 1.8/9429=91...(22) HG3 ARG 66 - HH2 TRP 48 far 0 69 0 - 7.1-11.9 Violated in 8 structures by 0.12 A. Peak 9334 from cnoeabs.peaks (2.81, 7.08, 124.04 ppm; 5.57 A): 2 out of 3 assignments used, quality = 1.00: HE3 LYS 52 + HH2 TRP 48 OK 100 100 100 100 2.7-5.4 1.8/9439=100...(23) HB2 TRP 48 + HH2 TRP 48 OK 62 89 75 93 6.2-7.2 5.3/9310=61, 7.3=44...(7) HD2 ARG 66 - HH2 TRP 48 far 0 98 0 - 7.7-11.1 Violated in 0 structures by 0.00 A. Peak 9335 from cnoeabs.peaks (2.93, 7.08, 124.04 ppm; 4.92 A): 1 out of 3 assignments used, quality = 0.97: HE2 LYS 52 + HH2 TRP 48 OK 97 97 100 100 2.3-3.8 9439=98, 9440/2.4=87...(24) HD3 ARG 66 - HH2 TRP 48 far 0 82 0 - 8.1-11.9 HB2 ASN 71 - HH2 TRP 48 far 0 97 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 9336 from cnoeabs.peaks (1.16, 7.32, 114.28 ppm; 6.00 A): 1 out of 3 assignments used, quality = 1.00: HD3 LYS 52 + HZ2 TRP 48 OK 100 100 100 100 3.9-6.1 9434/2.5=99, ~9429=85...(21) HG3 ARG 66 - HZ2 TRP 48 poor 18 88 20 - 7.0-10.9 HB2 LEU 12 - HZ2 TRP 48 far 0 84 0 - 9.5-10.5 Violated in 4 structures by 0.02 A. Peak 9337 from cnoeabs.peaks (1.16, 6.94, 121.94 ppm; 5.49 A): 1 out of 2 assignments used, quality = 1.00: HD3 LYS 52 + HZ3 TRP 48 OK 100 100 100 100 2.6-4.4 1.8/9430=100...(27) HG3 ARG 66 - HZ3 TRP 48 far 0 77 0 - 8.5-13.4 Violated in 0 structures by 0.00 A. Peak 9338 from cnoeabs.peaks (-0.14, 7.32, 114.28 ppm; 4.62 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 70 + HZ2 TRP 48 OK 99 99 100 100 3.3-4.1 9840=98, 2.1/10480=90...(24) Violated in 0 structures by 0.00 A. Peak 9354 from cnoeabs.peaks (6.95, 3.46, 57.68 ppm; 4.55 A): 1 out of 4 assignments used, quality = 0.99: HZ3 TRP 48 + HA GLN 49 OK 99 100 100 100 3.2-4.7 2.5/8316=85...(11) H ALA 57 - HA LEU 51 far 0 45 0 - 7.3-8.4 HZ3 TRP 48 - HA LEU 51 far 0 71 0 - 9.0-10.5 H ALA 57 - HA GLN 49 far 0 73 0 - 9.5-10.6 Violated in 9 structures by 0.04 A. Peak 9355 from cnoeabs.peaks (7.57, 3.46, 57.68 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 49 + HA GLN 49 OK 100 100 100 100 2.8-2.9 3.0=100 H GLN 49 - HA LEU 51 far 0 72 0 - 6.5-7.2 Violated in 0 structures by 0.00 A. Peak 9356 from cnoeabs.peaks (7.57, 2.06, 28.17 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: H GLN 49 + HB2 GLN 49 OK 100 100 100 100 2.1-3.2 3.9=97, 9367/1.8=78...(9) H ARG 44 - HB2 GLN 49 far 0 91 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 9357 from cnoeabs.peaks (7.27, 2.06, 28.17 ppm; 5.14 A): 1 out of 2 assignments used, quality = 1.00: HE3 TRP 48 + HB2 GLN 49 OK 100 100 100 100 3.7-5.4 8316/3.0=89, 9359/1.8=89...(5) HH2 TRP 42 - HB2 GLN 49 far 0 99 0 - 8.6-10.6 Violated in 1 structures by 0.01 A. Peak 9358 from cnoeabs.peaks (7.57, 2.25, 28.17 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: H GLN 49 + HB3 GLN 49 OK 100 100 100 100 2.7-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 9359 from cnoeabs.peaks (7.27, 2.25, 28.17 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.99: HE3 TRP 48 + HB3 GLN 49 OK 99 100 100 99 3.1-5.0 8316/3.0=82, 9357/1.8=70...(6) HH2 TRP 42 - HB3 GLN 49 far 0 99 0 - 8.5-12.1 Violated in 3 structures by 0.02 A. Peak 9360 from cnoeabs.peaks (7.58, 2.30, 33.25 ppm; 4.31 A): 1 out of 1 assignment used, quality = 0.99: H GLN 49 + HG2 GLN 49 OK 99 99 100 100 2.6-4.6 9361/1.8=80...(14) Violated in 16 structures by 0.21 A. Peak 9361 from cnoeabs.peaks (7.58, 2.45, 33.25 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.99: H GLN 49 + HG3 GLN 49 OK 99 99 100 100 1.8-4.3 9360/1.8=73, 9366=69...(13) HD22 ASN 87 - HG2 GLN 19 far 0 32 0 - 9.4-16.3 H ARG 44 - HG2 GLN 19 far 0 47 0 - 9.4-11.9 Violated in 11 structures by 0.04 A. Peak 9369 from cnoeabs.peaks (3.17, 3.46, 57.68 ppm; 5.09 A): 3 out of 8 assignments used, quality = 1.00: HB3 ASP 46 + HA GLN 49 OK 100 100 100 100 4.5-6.4 9373/3.0=71, 9371/3.0=68...(9) HA LYS 52 + HA GLN 49 OK 97 97 100 100 5.2-6.0 3.0/1356=85, 3.0/1504=70...(11) HA LYS 52 + HA LEU 51 OK 66 66 100 100 4.8-4.9 ~6637=51, ~6640=50...(19) HB3 ASP 46 - HA LEU 51 far 0 72 0 - 8.0-11.0 HB2 TRP 42 - HA GLN 49 far 0 100 0 - 8.1-10.0 HB3 TRP 42 - HA GLN 49 far 0 100 0 - 8.7-11.2 HB3 TRP 42 - HA LEU 51 far 0 72 0 - 9.3-11.9 HB2 TRP 42 - HA LEU 51 far 0 72 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 9370 from cnoeabs.peaks (2.57, 2.06, 28.17 ppm; 4.67 A): 2 out of 2 assignments used, quality = 0.98: HB2 ASP 46 + HB2 GLN 49 OK 97 98 100 100 2.0-3.7 1.8/9371=79, 9278/1.8=56...(12) HB3 ASP 53 + HB2 GLN 49 OK 33 99 55 60 4.6-8.1 1608/1394=26, 10437=23...(5) Violated in 0 structures by 0.00 A. Peak 9371 from cnoeabs.peaks (3.15, 2.06, 28.17 ppm; 4.69 A): 1 out of 4 assignments used, quality = 0.96: HB3 ASP 46 + HB2 GLN 49 OK 96 96 100 100 1.9-4.4 9373/1.8=68, 9280=62...(11) HB2 TRP 42 - HB2 GLN 49 far 9 95 10 - 6.0-9.2 HB3 TRP 42 - HB2 GLN 49 far 0 95 0 - 7.1-10.6 HA LYS 52 - HB2 GLN 49 far 0 100 0 - 7.6-8.6 Violated in 0 structures by 0.00 A. Peak 9372 from cnoeabs.peaks (2.57, 2.25, 28.17 ppm; 5.18 A): 2 out of 2 assignments used, quality = 0.98: HB2 ASP 46 + HB3 GLN 49 OK 98 98 100 100 3.3-4.8 1.8/9373=87, 9278=78...(10) HB3 ASP 53 + HB3 GLN 49 OK 34 99 75 46 5.0-8.4 10437/1.8=35...(3) Violated in 0 structures by 0.00 A. Peak 9373 from cnoeabs.peaks (3.17, 2.25, 28.17 ppm; 4.88 A): 1 out of 4 assignments used, quality = 1.00: HB3 ASP 46 + HB3 GLN 49 OK 100 100 100 100 2.8-4.8 9371/1.8=77, 1.8/9278=63...(9) HA LYS 52 - HB3 GLN 49 far 0 97 0 - 7.2-8.2 HB2 TRP 42 - HB3 GLN 49 far 0 100 0 - 7.3-9.9 HB3 TRP 42 - HB3 GLN 49 far 0 100 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 9374 from cnoeabs.peaks (3.15, 2.30, 33.25 ppm; 5.05 A): 1 out of 4 assignments used, quality = 0.96: HB3 ASP 46 + HG2 GLN 49 OK 96 96 100 100 2.4-4.4 9371/2.9=74...(12) HB2 TRP 42 - HG2 GLN 49 far 0 95 0 - 7.9-10.3 HA LYS 52 - HG2 GLN 49 far 0 100 0 - 7.9-9.5 HB3 TRP 42 - HG2 GLN 49 far 0 95 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 9375 from cnoeabs.peaks (3.19, 2.45, 33.25 ppm; 5.18 A): 1 out of 3 assignments used, quality = 0.81: HB3 ASP 46 + HG3 GLN 49 OK 81 82 100 99 2.2-4.9 9373/2.9=48, ~9278=48...(11) HB2 TRP 42 - HG3 GLN 49 far 0 85 0 - 7.0-10.0 HB3 TRP 42 - HG3 GLN 49 far 0 85 0 - 8.3-11.4 Violated in 0 structures by 0.00 A. Peak 9385 from cnoeabs.peaks (7.08, 1.63, 28.67 ppm; 4.57 A): 2 out of 8 assignments used, quality = 0.99: QE PHE 40 + HB2 GLN 50 OK 90 93 100 97 2.7-4.4 2.2/10752=66, ~10754=32...(13) HZ PHE 40 + HB2 GLN 50 OK 87 100 100 87 2.8-5.3 3.8/10752=50...(9) HD21 ASN 68 - HG13 ILE 67 far 6 56 10 - 5.1-9.4 HD2 HIS 59 - HD2 LYS 58 far 3 55 5 - 5.7-11.0 HH2 TRP 48 - HG13 ILE 67 far 0 80 0 - 7.7-10.0 HZ PHE 40 - HD2 LYS 58 far 0 97 0 - 8.2-11.1 QE PHE 40 - HD2 LYS 58 far 0 88 0 - 8.6-10.7 HE22 GLN 72 - HG13 ILE 67 far 0 65 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 9386 from cnoeabs.peaks (7.09, 1.03, 28.67 ppm; 5.13 A): 3 out of 3 assignments used, quality = 1.00: HZ PHE 40 + HB3 GLN 50 OK 95 100 100 95 3.6-5.4 9385/1.8=45...(12) QE PHE 40 + HB3 GLN 50 OK 89 90 100 99 2.8-4.4 ~10752=62, 2.2/10754=52...(14) QD PHE 40 + HB3 GLN 50 OK 61 61 100 100 2.5-3.7 10752/1.8=57...(16) Violated in 0 structures by 0.00 A. Peak 9387 from cnoeabs.peaks (7.11, 2.39, 34.36 ppm; 5.36 A): 2 out of 2 assignments used, quality = 0.99: QD PHE 40 + HG2 GLN 50 OK 98 99 100 100 3.2-6.0 9389/3.5=79...(14) HZ PHE 40 + HG2 GLN 50 OK 53 85 70 88 5.1-7.8 9388/1.8=28, ~9385=28...(9) Violated in 3 structures by 0.04 A. Peak 9388 from cnoeabs.peaks (7.11, 2.04, 34.36 ppm; 5.00 A): 2 out of 2 assignments used, quality = 0.99: QD PHE 40 + HG3 GLN 50 OK 98 99 100 100 4.1-5.7 9389/3.5=72...(14) HZ PHE 40 + HG3 GLN 50 OK 46 85 65 84 5.6-8.0 9387/1.8=25, ~9385=25...(9) Violated in 2 structures by 0.04 A. Peak 9391 from cnoeabs.peaks (1.46, 2.39, 34.36 ppm; 4.48 A): 2 out of 4 assignments used, quality = 0.99: QB ALA 45 + HG2 GLN 50 OK 99 100 100 99 2.5-4.9 8296/3.5=72, 9394/3.5=69...(9) QB ALA 47 + HG2 GLN 50 OK 52 70 75 99 3.6-6.4 2.1/10414=70...(10) HB3 LEU 51 - HG2 GLN 50 far 0 88 0 - 6.2-8.1 QB ALA 57 - HG2 GLN 50 far 0 92 0 - 8.8-10.3 Violated in 2 structures by 0.02 A. Peak 9392 from cnoeabs.peaks (1.46, 2.04, 34.36 ppm; 4.81 A): 2 out of 4 assignments used, quality = 1.00: QB ALA 45 + HG3 GLN 50 OK 98 99 100 100 2.7-4.8 8296/3.5=79...(10) QB ALA 47 + HG3 GLN 50 OK 77 77 100 100 4.6-5.6 2.1/10415=73...(12) HB3 LEU 51 - HG3 GLN 50 far 4 82 5 - 6.3-8.1 QB ALA 57 - HG3 GLN 50 far 0 96 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 9396 from cnoeabs.peaks (0.09, 1.62, 28.83 ppm; 3.79 A): 1 out of 4 assignments used, quality = 0.99: QD1 ILE 61 + HD2 LYS 58 OK 99 99 100 100 1.7-3.8 10768/1.8=77...(34) QB ALA 22 - HB2 GLN 50 far 0 58 0 - 7.5-9.0 QD1 ILE 61 - HG13 ILE 67 far 0 81 0 - 7.9-9.6 QD1 ILE 61 - HB2 GLN 50 far 0 94 0 - 9.8-12.2 Violated in 1 structures by 0.00 A. Peak 9398 from cnoeabs.peaks (0.76, 1.10, 40.21 ppm; 4.19 A): 3 out of 6 assignments used, quality = 1.00: QD1 ILE 23 + HB2 LEU 51 OK 98 100 100 99 2.8-4.9 11153/1.8=43...(22) QG2 VAL 69 + HB2 LEU 51 OK 93 94 100 99 2.6-5.4 11169/3.1=78...(20) HG2 LYS 52 + HB2 LEU 51 OK 55 73 95 79 3.1-5.7 9413/9407=28...(12) HB3 LEU 55 - HB2 LEU 51 far 15 99 15 - 5.3-8.4 QD2 LEU 36 - HB2 LEU 51 far 4 79 5 - 5.4-7.9 QD1 ILE 11 - HB2 LEU 51 far 0 100 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 9399 from cnoeabs.peaks (0.75, 1.48, 40.21 ppm; 4.36 A): 2 out of 4 assignments used, quality = 1.00: QD1 ILE 23 + HB3 LEU 51 OK 99 100 100 99 2.4-4.6 8058/9403=48...(24) QG2 VAL 69 + HB3 LEU 51 OK 82 84 100 97 2.7-5.5 11169/1477=75...(16) HB3 LEU 55 - HB3 LEU 51 far 14 96 15 - 5.1-8.5 QD2 LEU 36 - HB3 LEU 51 far 0 63 0 - 6.1-8.5 Violated in 0 structures by 0.00 A. Peak 9400 from cnoeabs.peaks (0.76, 1.11, 26.59 ppm; 4.45 A): 4 out of 6 assignments used, quality = 1.00: QD1 ILE 23 + HG LEU 51 OK 100 100 100 100 3.4-4.8 8935/9409=53...(21) QG2 VAL 69 + HG LEU 51 OK 89 90 100 100 2.9-5.0 11169/2.1=89...(22) HG2 LYS 52 + HG LEU 51 OK 27 65 50 83 2.5-7.4 9413/9409=32...(12) HB3 LEU 55 + HG LEU 51 OK 21 98 25 85 5.5-7.9 3.1/10429=31...(20) QD2 LEU 36 - HG LEU 51 poor 10 71 45 32 5.1-7.1 8248/9508=8...(7) QD1 ILE 11 - HG LEU 51 far 0 99 0 - 9.1-11.8 Violated in 0 structures by 0.00 A. Peak 9401 from cnoeabs.peaks (0.78, 0.48, 25.53 ppm; 2.59 A): 2 out of 9 assignments used, quality = 0.99: QG2 VAL 69 + QD2 LEU 51 OK 97 100 100 97 1.8-3.0 11169=82, 8577/9410=25...(27) QD1 ILE 23 + QD2 LEU 51 OK 85 90 100 95 1.8-3.1 8144=41, 8058/9320=19...(31) QG2 ILE 23 - QD2 LEU 51 poor 19 82 30 76 3.7-4.8 3.3/8144=17, 2.1/8324=15...(24) HG2 LYS 52 - QD2 LEU 51 far 9 95 10 - 3.4-6.7 QD2 LEU 36 - QD2 LEU 51 far 0 97 0 - 5.0-6.5 HB3 LEU 55 - QD2 LEU 51 far 0 100 0 - 5.9-7.5 QD1 ILE 67 - QD2 LEU 51 far 0 85 0 - 6.4-8.5 QD1 ILE 11 - QD2 LEU 51 far 0 99 0 - 7.3-9.1 QG2 ILE 28 - QD2 LEU 51 far 0 100 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 9402 from cnoeabs.peaks (0.78, 0.86, 23.70 ppm; 2.40 A): 7 out of 29 assignments used, quality = 1.00: QG2 VAL 69 + QD1 LEU 12 OK 70 94 95 79 2.9-3.9 2.1/11167=15...(23) QD1 ILE 23 + QD1 LEU 12 OK 67 80 100 83 1.9-2.6 188=29, 8546/2.1=17...(32) QD2 LEU 36 + QG2 VAL 25 OK 60 77 95 83 1.8-4.2 8247/2.1=23...(24) QG2 VAL 69 + QG2 VAL 25 OK 54 83 100 66 1.8-3.7 10320/2.1=12...(22) QG2 ILE 23 + QD1 LEU 12 OK 54 72 100 75 2.2-3.3 8931/2.1=16...(21) QD1 ILE 23 + QD1 LEU 51 OK 41 90 60 76 1.8-4.3 9401/2.1=21, 188=16...(25) QG2 VAL 69 + QD1 LEU 51 OK 37 100 50 74 1.9-5.0 11169/2.1=45, 2186=13...(17) QD2 LEU 36 - QD1 LEU 51 far 15 97 15 - 3.6-7.0 HG2 LYS 52 - QD1 LEU 51 far 14 95 15 - 3.3-6.7 QG2 ILE 23 - QD1 LEU 51 far 0 82 0 - 3.9-6.4 QD1 ILE 23 - QG2 VAL 25 far 0 68 0 - 4.0-5.8 HB3 LEU 55 - QD1 LEU 51 far 0 100 0 - 4.1-8.2 HB3 LEU 55 - QG2 VAL 25 far 0 81 0 - 5.1-6.2 QG2 ILE 23 - QG2 VAL 25 far 0 61 0 - 5.5-7.6 QD1 ILE 11 - QG2 VAL 25 far 0 80 0 - 5.5-6.7 HG2 LYS 52 - QG2 VAL 25 far 0 74 0 - 6.0-7.8 QD2 LEU 36 - QD1 LEU 12 far 0 88 0 - 6.1-7.1 QD1 ILE 67 - QD1 LEU 51 far 0 85 0 - 6.1-8.7 HG2 LYS 52 - QD1 LEU 12 far 0 86 0 - 6.4-8.6 QD1 ILE 67 - QG2 VAL 25 far 0 64 0 - 6.7-8.6 QD1 ILE 11 - QD1 LEU 12 far 0 91 0 - 6.9-7.3 QD1 ILE 11 - QD1 LEU 51 far 0 99 0 - 7.5-9.8 QG2 ILE 28 - QG2 VAL 25 far 0 82 0 - 7.6-9.6 QD1 ILE 67 - QD1 LEU 12 far 0 75 0 - 7.7-9.4 HB3 LEU 55 - QD1 LEU 12 far 0 93 0 - 7.9-9.3 QD2 LEU 109 - QG2 VAL 25 far 0 68 0 - 8.7-19.5 QG2 ILE 90 - QD1 LEU 12 far 0 93 0 - 9.1-15.9 QG1 VAL 29 - QG2 VAL 25 far 0 66 0 - 9.9-11.3 QG2 ILE 28 - QD1 LEU 12 far 0 93 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 9403 from cnoeabs.peaks (3.59, 1.48, 40.21 ppm; 4.76 A): 1 out of 2 assignments used, quality = 0.99: HA TRP 48 + HB3 LEU 51 OK 99 99 100 100 2.4-4.8 9320/1477=78...(16) HA ILE 67 - HB3 LEU 51 far 0 82 0 - 6.9-10.0 Violated in 1 structures by 0.00 A. Peak 9405 from cnoeabs.peaks (3.58, 0.48, 25.53 ppm; 4.08 A): 1 out of 4 assignments used, quality = 1.00: HA TRP 48 + QD2 LEU 51 OK 100 100 100 100 2.0-4.1 9320=99, 9403/1477=49...(21) HA THR 74 - QD2 LEU 51 far 0 63 0 - 5.7-7.3 HA ILE 67 - QD2 LEU 51 far 0 93 0 - 6.3-7.4 HA GLU 56 - QD2 LEU 51 far 0 63 0 - 9.1-10.3 Violated in 1 structures by 0.00 A. Peak 9407 from cnoeabs.peaks (-0.13, 1.10, 40.21 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 70 + HB2 LEU 51 OK 100 100 100 100 2.0-4.3 9410/3.1=87, 9409/3.0=73...(25) Violated in 0 structures by 0.00 A. Peak 9408 from cnoeabs.peaks (-0.15, 1.48, 40.21 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 70 + HB3 LEU 51 OK 97 97 100 100 1.9-4.0 9410/1477=87...(22) Violated in 0 structures by 0.00 A. Peak 9409 from cnoeabs.peaks (-0.13, 1.11, 26.59 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 70 + HG LEU 51 OK 100 100 100 100 1.8-4.9 9410/2.1=92, 9407/3.0=52...(24) Violated in 9 structures by 0.15 A. Peak 9410 from cnoeabs.peaks (-0.14, 0.48, 25.53 ppm; 3.02 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 70 + QD2 LEU 51 OK 99 100 100 99 1.8-3.4 8577/11169=38...(31) Violated in 4 structures by 0.05 A. Peak 9411 from cnoeabs.peaks (-0.14, 1.40, 31.50 ppm; 5.22 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 70 + HB3 LYS 52 OK 100 100 100 100 1.8-4.1 8464/3.0=95, 8332/1.8=91...(40) Violated in 0 structures by 0.00 A. Peak 9412 from cnoeabs.peaks (0.42, 3.15, 60.30 ppm; 3.18 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 70 + HA LYS 52 OK 99 100 100 99 2.2-3.4 2.1/8464=60, 9502=44...(29) QD1 LEU 55 + HA LYS 52 OK 89 98 100 91 2.6-4.0 9502=36, 6706/1501=28...(23) Violated in 0 structures by 0.00 A. Peak 9413 from cnoeabs.peaks (-0.14, 0.79, 23.91 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 70 + HG2 LYS 52 OK 100 100 100 100 1.9-4.0 2.1/10432=78...(35) Violated in 0 structures by 0.00 A. Peak 9414 from cnoeabs.peaks (-0.13, 0.94, 23.91 ppm; 4.84 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 70 + HG3 LYS 52 OK 100 100 100 100 1.9-4.3 9413/1.8=85, 8464/3.8=79...(29) Violated in 0 structures by 0.00 A. Peak 9415 from cnoeabs.peaks (-0.14, 1.24, 30.05 ppm; 5.06 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 70 + HD2 LYS 52 OK 100 100 100 100 2.9-4.4 2.1/10434=95...(32) Violated in 0 structures by 0.00 A. Peak 9416 from cnoeabs.peaks (-0.14, 1.16, 30.05 ppm; 5.17 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 70 + HD3 LYS 52 OK 100 100 100 100 2.3-4.1 2.1/8333=96, 9415/1.8=83...(33) Violated in 0 structures by 0.00 A. Peak 9417 from cnoeabs.peaks (-0.15, 2.94, 41.80 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 70 + HE2 LYS 52 OK 97 97 100 100 3.1-5.3 2.1/9442=94, 9418/1.8=74...(18) Violated in 4 structures by 0.03 A. Peak 9418 from cnoeabs.peaks (-0.14, 2.80, 41.80 ppm; 5.31 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 70 + HE3 LYS 52 OK 100 100 100 100 2.7-5.1 9417/1.8=85, ~9442=78...(20) QD2 LEU 70 - HB2 PHE 10 far 9 91 10 - 6.7-8.4 Violated in 0 structures by 0.00 A. Peak 9419 from cnoeabs.peaks (0.42, 2.80, 41.80 ppm; 3.64 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 70 + HE3 LYS 52 OK 100 100 100 100 2.0-4.5 9442/1.8=61...(20) QD1 LEU 55 + HB2 PHE 10 OK 78 87 100 89 3.4-5.1 8451/8453=58...(16) QD1 LEU 55 - HE3 LYS 52 far 0 98 0 - 5.7-7.5 QD1 LEU 70 - HB2 PHE 10 far 0 92 0 - 7.3-8.0 Violated in 3 structures by 0.05 A. Peak 9420 from cnoeabs.peaks (3.47, 3.15, 60.30 ppm; 5.33 A): 3 out of 3 assignments used, quality = 1.00: HA LEU 51 + HA LYS 52 OK 100 100 100 100 4.8-4.9 ~6637=56, ~6640=55...(19) HA GLN 49 + HA LYS 52 OK 98 98 100 100 5.2-6.0 1356/3.0=88, 1504/3.0=72...(11) HA ARG 66 + HA LYS 52 OK 86 99 100 87 4.9-6.7 3.8/1497=26...(11) Violated in 0 structures by 0.00 A. Peak 9421 from cnoeabs.peaks (3.46, 0.79, 23.91 ppm; 4.43 A): 2 out of 3 assignments used, quality = 1.00: HA GLN 49 + HG2 LYS 52 OK 99 100 100 99 2.0-3.6 1356/2.9=72, 1504/2.9=55...(11) HA LEU 51 + HG2 LYS 52 OK 87 98 100 89 5.0-5.8 3.6/6647=38, 1516/2.9=29...(13) HA ARG 66 - HG2 LYS 52 far 0 100 0 - 7.4-9.1 Violated in 0 structures by 0.00 A. Peak 9422 from cnoeabs.peaks (3.48, 1.24, 30.05 ppm; 4.81 A): 1 out of 3 assignments used, quality = 0.92: HA GLN 49 + HD2 LYS 52 OK 92 92 100 100 1.8-3.0 10906=74, 1356/3.4=68...(14) HA LEU 51 - HD2 LYS 52 far 0 100 0 - 6.9-7.5 HA ARG 66 - HD2 LYS 52 far 0 94 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 9423 from cnoeabs.peaks (3.48, 1.16, 30.05 ppm; 5.62 A): 1 out of 3 assignments used, quality = 0.81: HA GLN 49 + HD3 LYS 52 OK 81 81 100 100 2.2-3.6 9422/1.8=94, 1356/3.4=72...(13) HA LEU 51 - HD3 LYS 52 far 15 97 15 - 6.8-7.7 HA ARG 66 - HD3 LYS 52 far 0 84 0 - 7.8-10.4 Violated in 0 structures by 0.00 A. Peak 9425 from cnoeabs.peaks (4.50, 2.80, 41.80 ppm; 3.96 A): 1 out of 6 assignments used, quality = 0.60: HA SER 9 + HB2 PHE 10 OK 60 66 100 92 4.6-4.7 3.6/6073=56, 8697/2.5=50...(7) HA GLN 19 - HE3 LYS 84 poor 9 99 25 38 3.4-8.3 10513/11007=37 HA ASN 68 - HB2 PHE 10 far 0 89 0 - 6.8-7.9 HA GLN 89 - HE3 LYS 84 far 0 99 0 - 8.0-13.9 HA LYS 88 - HE3 LYS 84 far 0 99 0 - 9.1-12.6 HA ASN 68 - HE3 LYS 52 far 0 99 0 - 9.4-13.2 Violated in 20 structures by 0.67 A. Peak 9426 from cnoeabs.peaks (7.67, 3.15, 60.30 ppm; 5.23 A): 2 out of 3 assignments used, quality = 0.95: H LEU 51 + HA LYS 52 OK 81 82 100 98 5.1-5.4 6637/3.0=78, 6658/3.6=64...(10) H GLU 54 + HA LYS 52 OK 75 75 100 99 3.9-4.3 6680/3.6=69, 6654/3.0=68...(11) H VAL 69 - HA LYS 52 far 0 96 0 - 6.8-8.6 Violated in 0 structures by 0.00 A. Peak 9427 from cnoeabs.peaks (7.83, 1.24, 30.05 ppm; 4.71 A): 1 out of 2 assignments used, quality = 1.00: HE22 GLN 49 + HD2 LYS 52 OK 100 100 100 100 2.2-4.2 8319=98, 1.7/8318=98...(13) H ALA 47 - HD2 LYS 52 far 0 77 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 9428 from cnoeabs.peaks (7.31, 1.24, 30.05 ppm; 4.86 A): 2 out of 4 assignments used, quality = 0.99: HZ2 TRP 48 + HD2 LYS 52 OK 97 97 100 100 3.8-6.1 2.5/9429=86...(22) HE3 TRP 48 + HD2 LYS 52 OK 69 70 100 100 2.4-4.4 2.5/9430=86, ~9435=63...(16) HZ3 TRP 42 - HD2 LYS 52 far 0 77 0 - 8.4-11.7 HH2 TRP 42 - HD2 LYS 52 far 0 77 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 9429 from cnoeabs.peaks (7.07, 1.24, 30.05 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: HH2 TRP 48 + HD2 LYS 52 OK 100 100 100 100 3.4-5.1 9434/1.8=75, 9439/3.0=67...(24) QE PHE 40 - HD2 LYS 52 far 0 100 0 - 8.1-9.4 HZ PHE 40 - HD2 LYS 52 far 0 95 0 - 9.7-11.0 Violated in 14 structures by 0.21 A. Peak 9430 from cnoeabs.peaks (6.94, 1.24, 30.05 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: HZ3 TRP 48 + HD2 LYS 52 OK 100 100 100 100 2.6-4.3 2.4/9429=67, 9435/1.8=64...(29) H ALA 57 - HD2 LYS 52 far 0 65 0 - 8.8-10.6 Violated in 1 structures by 0.01 A. Peak 9431 from cnoeabs.peaks (6.76, 1.24, 30.05 ppm; 4.35 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 49 + HD2 LYS 52 OK 99 99 100 100 2.4-4.2 8318=98, 1.7/8319=88...(13) Violated in 0 structures by 0.00 A. Peak 9432 from cnoeabs.peaks (7.82, 1.16, 30.05 ppm; 4.73 A): 1 out of 4 assignments used, quality = 0.99: HE22 GLN 49 + HD3 LYS 52 OK 99 99 100 100 2.5-4.6 8319/1.8=94, 9377=91...(13) H ALA 47 - HD3 LYS 52 far 0 68 0 - 8.4-9.9 H ARG 66 - HD3 LYS 52 far 0 99 0 - 9.1-11.5 HD22 ASN 71 - HD3 LYS 52 far 0 71 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 9433 from cnoeabs.peaks (7.30, 1.16, 30.05 ppm; 4.42 A): 2 out of 3 assignments used, quality = 0.92: HE3 TRP 48 + HD3 LYS 52 OK 77 77 100 100 3.0-4.6 2.5/9435=76, ~9430=53...(15) HZ2 TRP 48 + HD3 LYS 52 OK 66 94 70 100 3.9-6.1 2.5/9434=76, ~9429=53...(20) HZ3 TRP 42 - HD3 LYS 52 far 0 70 0 - 9.4-11.8 Violated in 1 structures by 0.00 A. Peak 9434 from cnoeabs.peaks (7.08, 1.16, 30.05 ppm; 4.08 A): 1 out of 3 assignments used, quality = 1.00: HH2 TRP 48 + HD3 LYS 52 OK 100 100 100 100 3.1-5.1 9429/1.8=76, 9439/3.0=68...(22) QE PHE 40 - HD3 LYS 52 far 0 99 0 - 8.2-9.6 HZ PHE 40 - HD3 LYS 52 far 0 98 0 - 9.6-11.2 Violated in 11 structures by 0.41 A. Peak 9435 from cnoeabs.peaks (6.96, 1.16, 30.05 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.90: HZ3 TRP 48 + HD3 LYS 52 OK 90 90 100 100 2.6-4.4 2.4/9434=67, 9430/1.8=64...(27) H ALA 57 - HD3 LYS 52 far 0 95 0 - 9.0-9.9 Violated in 5 structures by 0.02 A. Peak 9436 from cnoeabs.peaks (6.74, 1.16, 30.05 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 49 + HD3 LYS 52 OK 100 100 100 100 2.1-4.9 8318/1.8=94, 9376=87...(14) Violated in 4 structures by 0.05 A. Peak 9437 from cnoeabs.peaks (7.82, 2.94, 41.80 ppm; 4.65 A): 1 out of 3 assignments used, quality = 0.98: HE22 GLN 49 + HE2 LYS 52 OK 98 98 100 100 2.4-5.3 1.7/9441=84, 8319/3.0=77...(9) HD22 ASN 71 - HE2 LYS 52 far 0 77 0 - 9.3-12.6 H ALA 47 - HE2 LYS 52 far 0 61 0 - 9.8-11.2 Violated in 6 structures by 0.13 A. Peak 9438 from cnoeabs.peaks (7.31, 2.94, 41.80 ppm; 4.35 A): 2 out of 3 assignments used, quality = 0.99: HZ2 TRP 48 + HE2 LYS 52 OK 97 97 100 100 3.1-5.6 2.5/9439=83...(17) HE3 TRP 48 + HE2 LYS 52 OK 69 70 100 100 3.3-4.5 2.5/9440=77, 4.3/9439=56...(15) HZ3 TRP 42 - HE2 LYS 52 far 0 77 0 - 9.6-12.9 Violated in 0 structures by 0.00 A. Peak 9439 from cnoeabs.peaks (7.08, 2.94, 41.80 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: HH2 TRP 48 + HE2 LYS 52 OK 100 100 100 100 2.3-3.8 2.4/9440=57, 9429/3.0=48...(24) QE PHE 40 - HE2 LYS 52 far 0 99 0 - 9.9-11.3 Violated in 3 structures by 0.01 A. Peak 9440 from cnoeabs.peaks (6.95, 2.94, 41.80 ppm; 3.95 A): 1 out of 4 assignments used, quality = 0.98: HZ3 TRP 48 + HE2 LYS 52 OK 98 99 100 100 2.0-3.5 2.4/9439=72, 9444/1.8=63...(22) HD2 HIS 7 - HE3 LYS 31 far 5 98 5 - 4.3-17.6 HD2 HIS 7 - HE2 LYS 31 far 5 98 5 - 5.3-17.9 H ALA 57 - HE2 LYS 52 far 0 81 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 9441 from cnoeabs.peaks (6.74, 2.94, 41.80 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.99: HE21 GLN 49 + HE2 LYS 52 OK 99 99 100 100 2.5-5.2 8318/3.0=78...(11) HD1 TRP 48 - HE2 LYS 52 far 3 61 5 - 5.9-8.2 Violated in 4 structures by 0.10 A. Peak 9442 from cnoeabs.peaks (0.42, 2.94, 41.80 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 70 + HE2 LYS 52 OK 100 100 100 100 3.1-4.9 10434/3.0=57...(17) QD1 LEU 55 - HE2 LYS 52 far 0 100 0 - 6.3-8.5 Violated in 10 structures by 0.13 A. Peak 9444 from cnoeabs.peaks (6.93, 2.80, 41.80 ppm; 3.90 A): 1 out of 5 assignments used, quality = 0.99: HZ3 TRP 48 + HE3 LYS 52 OK 99 99 100 100 3.3-4.7 9440/1.8=61, 9430/3.0=53...(22) HE22 GLN 19 - HE3 LYS 84 far 0 98 0 - 5.8-14.2 HE21 GLN 72 - HB2 PHE 10 far 0 71 0 - 6.3-7.5 H LEU 17 - HE3 LYS 84 far 0 98 0 - 7.7-12.3 HD2 HIS 7 - HB2 PHE 10 far 0 72 0 - 9.4-13.7 Violated in 6 structures by 0.10 A. Peak 9445 from cnoeabs.peaks (7.07, 2.80, 41.80 ppm; 3.64 A): 3 out of 6 assignments used, quality = 0.99: HH2 TRP 48 + HE3 LYS 52 OK 94 99 95 100 2.7-5.4 9439/1.8=73, 2.4/9444=58...(22) QD PHE 10 + HB2 PHE 10 OK 72 72 100 100 2.5-2.6 2.5=100 HD21 ASN 68 + HB2 PHE 10 OK 46 87 85 62 3.4-8.2 8447/8453=29...(6) HE22 GLN 72 - HB2 PHE 10 far 0 91 0 - 7.4-8.7 QE PHE 40 - HE3 LYS 52 far 0 100 0 - 9.4-11.0 QE PHE 40 - HB2 PHE 10 far 0 92 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 9446 from cnoeabs.peaks (7.29, 2.80, 41.80 ppm; 4.18 A): 2 out of 11 assignments used, quality = 0.96: HE3 TRP 48 + HE3 LYS 52 OK 89 90 100 100 4.3-5.6 2.5/9444=73, ~9440=49...(16) HZ2 TRP 48 + HE3 LYS 52 OK 67 84 80 100 3.0-7.0 ~9439=53, 4.3/9444=49...(18) HE22 GLN 81 - HE3 LYS 84 poor 18 57 55 58 2.7-8.8 ~9770=23, 1.7/10974=14...(9) HE3 TRP 80 - HE3 LYS 84 poor 17 98 30 59 4.0-7.8 5.0/11007=40...(5) H ASN 20 - HE3 LYS 84 far 5 93 5 - 5.1-10.1 HZ PHE 10 - HB2 PHE 10 far 0 72 0 - 5.8-5.8 HE22 GLN 86 - HE3 LYS 84 far 0 87 0 - 6.6-10.5 HH2 TRP 60 - HB2 PHE 10 far 0 55 0 - 6.8-8.1 HH2 TRP 42 - HE3 LYS 84 far 0 92 0 - 7.8-13.5 HE3 TRP 60 - HB2 PHE 10 far 0 91 0 - 8.4-10.0 QE PHE 79 - HE3 LYS 84 far 0 96 0 - 8.6-13.4 Violated in 11 structures by 0.22 A. Peak 9447 from cnoeabs.peaks (6.99, 4.10, 57.09 ppm; 5.16 A): 2 out of 4 assignments used, quality = 1.00: H ALA 57 + HA ASP 53 OK 99 99 100 100 3.8-4.2 6733/1599=83...(9) H LYS 58 + HA ASP 53 OK 63 90 75 94 6.3-6.8 9577/1599=59...(8) HD22 ASN 108 - HA GLU 110 poor 9 34 25 - 4.9-10.6 QE PHE 41 - HA GLU 110 far 2 47 5 - 4.7-24.1 Violated in 0 structures by 0.00 A. Peak 9449 from cnoeabs.peaks (1.43, 4.10, 57.09 ppm; 4.96 A): 2 out of 4 assignments used, quality = 0.99: QB ALA 57 + HA ASP 53 OK 96 97 100 99 4.0-4.6 9532/6681=68...(7) HB3 LYS 52 + HA ASP 53 OK 71 73 100 97 4.0-5.6 ~6662=62, 1527/3.0=57...(7) HG3 LYS 58 - HA ASP 53 far 0 59 0 - 7.8-10.5 HG LEU 70 - HA ASP 53 far 0 100 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 9454 from cnoeabs.peaks (7.08, 4.04, 58.78 ppm; 4.55 A): 2 out of 3 assignments used, quality = 0.99: HZ PHE 40 + HA GLU 54 OK 97 98 100 99 5.1-5.9 10765/1619=56...(14) QE PHE 40 + HA GLU 54 OK 58 99 60 98 5.6-6.4 10885/3.0=54...(12) QD PHE 10 - HA GLU 54 far 0 70 0 - 8.7-9.6 Violated in 20 structures by 0.52 A. Peak 9460 from cnoeabs.peaks (3.48, 2.35, 35.99 ppm; 4.85 A): 3 out of 5 assignments used, quality = 0.99: HA LEU 51 + HG2 GLU 54 OK 98 98 100 100 3.0-4.0 1448/3.0=75...(12) HB2 SER 38 + HG2 GLU 54 OK 50 100 65 78 5.3-6.9 9185/8264=34...(5) HA VAL 76 + HG2 GLU 75 OK 24 40 60 98 6.2-6.5 4.8/2354=54, ~2389=50...(13) HA GLN 49 - HG2 GLU 54 far 0 84 0 - 8.2-9.3 HA ARG 66 - HG2 GLU 54 far 0 87 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 9461 from cnoeabs.peaks (3.47, 2.26, 35.99 ppm; 5.89 A): 2 out of 3 assignments used, quality = 1.00: HA LEU 51 + HG3 GLU 54 OK 100 100 100 100 3.6-5.3 1448/1648=95...(12) HB2 SER 38 + HG3 GLU 54 OK 49 96 55 92 6.5-8.2 9181/9466=63...(5) HA GLN 49 - HG3 GLU 54 far 0 94 0 - 7.9-9.8 Violated in 0 structures by 0.00 A. Peak 9465 from cnoeabs.peaks (2.86, 2.35, 35.99 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.40: HB2 ASN 78 + HG2 GLU 75 OK 40 71 75 75 4.4-5.8 2358/3.8=48...(8) HE2 LYS 58 - HG2 GLU 54 far 0 100 0 - 6.0-8.3 Violated in 20 structures by 1.25 A. Peak 9466 from cnoeabs.peaks (4.60, 2.26, 35.99 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: HB THR 37 + HG3 GLU 54 OK 100 100 100 100 3.6-5.0 2.1/8343=96, ~8264=73...(15) Violated in 2 structures by 0.02 A. Peak 9467 from cnoeabs.peaks (4.60, 2.35, 35.99 ppm; 4.41 A): 2 out of 2 assignments used, quality = 1.00: HB THR 37 + HG2 GLU 54 OK 100 100 100 100 2.0-3.4 2.1/8264=91, 9466/1.8=70...(13) HA ASN 71 + HG2 GLU 75 OK 67 79 95 89 4.5-6.3 9854/9930=44...(5) Violated in 0 structures by 0.00 A. Peak 9472 from cnoeabs.peaks (1.42, 1.96, 29.33 ppm; 4.55 A): 3 out of 13 assignments used, quality = 0.96: QB ALA 57 + HB2 GLU 54 OK 94 94 100 100 4.7-5.1 1744/3.0=84, 9473/1.8=70...(10) HB2 LYS 88 + HG13 ILE 90 OK 23 72 45 70 3.0-8.3 10823/4.7=40, ~10076=33...(6) HB2 LEU 36 + HB2 GLU 54 OK 21 68 45 70 4.8-8.7 8244/9192=22...(8) HB2 LYS 88 - HB2 GLU 94 far 3 54 5 - 5.3-14.3 HB3 LYS 52 - HB2 GLU 54 far 0 81 0 - 6.1-8.6 HG13 ILE 11 - HB3 GLU 101 far 0 99 0 - 7.6-11.0 HG LEU 70 - HB2 GLU 54 far 0 100 0 - 7.9-10.2 QB ALA 47 - HB2 GLU 54 far 0 100 0 - 8.0-9.9 HB ILE 77 - HB2 GLN 72 far 0 34 0 - 8.5-9.5 QB ALA 3 - HB3 GLU 63 far 0 56 0 - 8.8-20.1 HG LEU 70 - HB2 GLN 72 far 0 66 0 - 8.9-9.2 HG LEU 70 - HB3 GLU 63 far 0 96 0 - 8.9-10.4 QB ALA 47 - HB2 GLN 72 far 0 66 0 - 9.8-11.1 Violated in 8 structures by 0.06 A. Peak 9473 from cnoeabs.peaks (1.43, 2.14, 29.33 ppm; 4.39 A): 1 out of 8 assignments used, quality = 0.96: QB ALA 57 + HB3 GLU 54 OK 96 97 100 99 4.6-5.6 1744/1617=83...(7) HB2 LYS 88 - HG12 ILE 90 poor 17 63 40 67 2.6-9.5 10823/4.7=36, ~10076=30...(5) HB2 LYS 88 - HB3 GLU 94 far 3 59 5 - 5.8-15.2 HB2 LEU 36 - HB3 GLU 54 far 0 75 0 - 5.9-9.0 HB3 LYS 52 - HB3 GLU 54 far 0 73 0 - 6.2-7.9 HG3 LYS 58 - HB3 GLU 54 far 0 59 0 - 6.3-8.8 HG LEU 70 - HB3 GLU 54 far 0 100 0 - 7.4-9.1 QB ALA 47 - HB3 GLU 54 far 0 100 0 - 7.6-9.2 Violated in 20 structures by 0.85 A. Peak 9474 from cnoeabs.peaks (1.31, 2.14, 29.33 ppm; 4.32 A): 1 out of 11 assignments used, quality = 0.96: QB ALA 93 + HB3 GLU 94 OK 96 96 100 100 4.3-5.4 10095/3.0=73...(8) QB ALA 93 - HG12 ILE 90 poor 20 99 20 - 4.0-10.5 HB3 LYS 98 - HG12 ILE 90 poor 20 99 20 - 3.8-12.5 HB3 LYS 98 - HB3 GLU 94 poor 19 96 20 - 4.6-9.1 HG3 LYS 88 - HG12 ILE 90 far 10 98 10 - 4.4-11.0 HG LEU 83 - HG12 ILE 90 far 6 57 10 - 5.2-12.8 HG2 LYS 58 - HB3 GLU 54 far 0 75 0 - 6.3-8.4 HG3 LYS 88 - HB3 GLU 94 far 0 94 0 - 7.3-17.6 HG LEU 83 - HB3 GLU 94 far 0 54 0 - 7.9-16.4 HB ILE 61 - HB3 GLU 54 far 0 59 0 - 8.7-9.6 HG2 ARG 66 - HB3 GLU 54 far 0 91 0 - 9.2-10.4 Violated in 18 structures by 0.42 A. Peak 9475 from cnoeabs.peaks (0.99, 2.14, 29.33 ppm; 4.12 A): 2 out of 4 assignments used, quality = 1.00: QG2 THR 37 + HB3 GLU 54 OK 99 99 100 100 1.8-3.0 9189=98, 9192/1.8=85...(14) QG1 VAL 25 + HB3 GLU 54 OK 76 99 95 81 3.8-5.7 8340/1.8=32...(10) QG1 VAL 14 - HG12 ILE 90 far 0 59 0 - 6.2-11.4 QG1 VAL 14 - HB3 GLU 94 far 0 55 0 - 8.2-11.3 Violated in 0 structures by 0.00 A. Peak 9483 from cnoeabs.peaks (6.98, 1.96, 29.33 ppm; 4.38 A): 3 out of 6 assignments used, quality = 1.00: H ALA 57 + HB2 GLU 54 OK 99 100 100 100 5.4-5.8 6730/3.0=74...(11) HE21 GLN 72 + HB2 GLN 72 OK 51 51 100 100 3.2-4.6 4.5=89, 1.7/7016=58...(16) HE21 GLN 72 + HB3 GLU 101 OK 49 82 100 59 2.6-4.6 1.7/8335=15, ~10972=14...(9) H LYS 58 - HB2 GLU 54 far 0 81 0 - 6.0-7.4 H ILE 61 - HB3 GLU 63 far 0 94 0 - 9.5-9.9 H ILE 61 - HB2 GLU 54 far 0 99 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 9484 from cnoeabs.peaks (7.28, 2.14, 29.33 ppm; 4.94 A): 1 out of 17 assignments used, quality = 0.33: QE PHE 79 + HG12 ILE 90 OK 33 87 40 94 4.2-11.7 10685/2.1=90, ~10835=15...(7) HZ PHE 79 - HG12 ILE 90 poor 16 65 25 - 3.4-13.7 QD PHE 99 - HG12 ILE 90 far 14 93 15 - 4.4-13.5 QE PHE 104 - HB3 GLU 94 far 11 75 15 - 6.0-8.1 HZ PHE 79 - HB3 GLU 94 far 9 61 15 - 5.6-13.8 QE PHE 79 - HB3 GLU 94 poor 8 83 25 38 5.3-12.1 10685/3562=28...(4) QE PHE 104 - HG12 ILE 90 lone 5 80 35 20 5.0-11.2 10509/2.1=11...(4) H PHE 99 - HG12 ILE 90 far 4 80 5 - 5.2-15.3 HE22 GLN 86 - HG12 ILE 90 far 0 96 0 - 6.5-14.3 QD PHE 99 - HB3 GLU 94 far 0 89 0 - 6.8-9.7 H PHE 99 - HB3 GLU 94 far 0 75 0 - 6.9-9.1 QE PHE 10 - HB3 GLU 54 far 0 70 0 - 7.3-9.3 HE3 TRP 80 - HG12 ILE 90 far 0 93 0 - 7.4-17.2 HH2 TRP 60 - HB3 GLU 54 far 0 84 0 - 8.1-10.7 HE22 GLN 86 - HB3 GLU 94 far 0 93 0 - 8.7-18.8 HZ PHE 10 - HB3 GLU 54 far 0 65 0 - 9.6-11.6 HE3 TRP 48 - HB3 GLU 54 far 0 98 0 - 9.8-12.1 Violated in 15 structures by 2.71 A. Peak 9486 from cnoeabs.peaks (8.35, 2.14, 29.33 ppm; 4.63 A): 2 out of 4 assignments used, quality = 0.65: H ASP 53 + HB3 GLU 54 OK 55 61 100 90 4.4-6.1 4.6/6686=65...(7) H GLN 89 + HG12 ILE 90 OK 22 86 40 65 3.8-7.9 ~9612=27, 4.6/3556=27...(8) H GLN 89 - HB3 GLU 94 far 0 82 0 - 6.2-15.7 H VAL 103 - HB3 GLU 94 far 0 75 0 - 8.7-15.7 Violated in 3 structures by 0.08 A. Peak 9487 from cnoeabs.peaks (8.15, 0.43, 25.67 ppm; 3.70 A): 2 out of 4 assignments used, quality = 0.96: H LEU 70 + QD1 LEU 55 OK 87 90 100 97 3.8-4.6 4.2/8451=49, 6951=43...(16) H LEU 70 + QD1 LEU 70 OK 70 70 100 100 3.3-3.7 6949/2.1=73, 6950/2.1=66...(18) H PHE 10 - QD1 LEU 55 far 0 90 0 - 5.9-7.6 H PHE 10 - QD1 LEU 70 far 0 70 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 9488 from cnoeabs.peaks (7.82, 0.43, 25.67 ppm; 4.59 A): 2 out of 9 assignments used, quality = 1.00: H ARG 66 + QD1 LEU 55 OK 98 98 100 100 3.8-4.7 9702=49, 3.0/8421=43...(22) H ARG 66 + QD1 LEU 70 OK 80 81 100 99 4.7-5.8 9702=49, 3.0/8421=39...(18) HE22 GLN 49 - QD1 LEU 70 poor 20 80 25 - 5.3-7.1 HD22 ASN 71 - QD1 LEU 70 poor 12 59 20 - 5.7-6.9 H THR 37 - QD1 LEU 55 far 10 100 10 - 6.0-7.1 HE22 GLN 49 - QD1 LEU 55 far 0 98 0 - 8.2-10.1 HD22 ASN 71 - QD1 LEU 55 far 0 77 0 - 8.2-9.2 H ALA 47 - QD1 LEU 70 far 0 46 0 - 9.5-10.4 H THR 37 - QD1 LEU 70 far 0 85 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 9489 from cnoeabs.peaks (7.66, 0.43, 25.67 ppm; 4.44 A): 3 out of 6 assignments used, quality = 0.99: H GLU 54 + QD1 LEU 55 OK 90 92 100 98 4.9-5.5 6696/6706=71...(13) H VAL 69 + QD1 LEU 55 OK 83 84 100 99 4.1-4.5 6933/8451=76...(13) H VAL 69 + QD1 LEU 70 OK 59 65 100 91 4.9-5.4 6941/4.4=52...(8) H LEU 51 - QD1 LEU 55 poor 12 61 20 - 5.6-6.7 H GLU 54 - QD1 LEU 70 far 7 73 10 - 5.9-6.6 H LEU 51 - QD1 LEU 70 far 5 46 10 - 5.7-6.5 Violated in 0 structures by 0.00 A. Peak 9493 from cnoeabs.peaks (7.27, 0.33, 21.38 ppm; 4.54 A): 4 out of 10 assignments used, quality = 0.99: QE PHE 10 + QD2 LEU 55 OK 89 95 100 94 2.8-4.0 11040/8351=38...(20) HH2 TRP 60 + QD2 LEU 55 OK 86 99 100 87 4.5-5.9 9587/8250=42...(14) QD PHE 99 + QG2 VAL 76 OK 36 37 100 98 2.5-3.2 10168=58, ~9922=42...(26) H PHE 99 + QG2 VAL 76 OK 32 60 85 63 5.3-6.3 4.5/10168=38...(6) QE PHE 79 - QG2 VAL 76 poor 11 30 35 - 5.6-6.6 HE3 TRP 60 - QD2 LEU 55 far 0 71 0 - 6.4-8.4 HZ PHE 79 - QG2 VAL 76 far 0 54 0 - 7.4-8.3 HE3 TRP 80 - QG2 VAL 76 far 0 37 0 - 8.1-9.6 HE3 TRP 48 - QD2 LEU 55 far 0 100 0 - 9.5-11.2 HE22 GLN 86 - QG2 VAL 76 far 0 62 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 9494 from cnoeabs.peaks (7.00, 3.71, 57.04 ppm; 4.32 A): 3 out of 4 assignments used, quality = 1.00: H LYS 58 + HA LEU 55 OK 100 100 100 100 3.4-3.8 9561=98, 9577/3.6=54...(15) H ALA 57 + HA LEU 55 OK 82 82 100 100 3.7-3.9 6732=76, 6733/3.6=61...(21) QD PHE 10 + HA LEU 55 OK 36 63 80 70 5.2-5.9 8241/9163=22...(9) H ILE 61 - HA LEU 55 far 0 71 0 - 5.9-6.7 Violated in 0 structures by 0.00 A. Peak 9495 from cnoeabs.peaks (3.45, 0.43, 25.67 ppm; 3.56 A): 3 out of 7 assignments used, quality = 1.00: HA ARG 66 + QD1 LEU 55 OK 100 100 100 100 1.9-2.7 8454/8451=60, 8421=51...(40) HA ARG 66 + QD1 LEU 70 OK 74 85 90 96 3.7-5.1 8421=47, 3.8/9710=22...(24) HA LEU 51 + QD1 LEU 55 OK 60 96 80 78 3.9-5.4 9496/2.1=24...(18) HA GLN 49 - QD1 LEU 70 far 13 85 15 - 4.8-5.9 HA LEU 51 - QD1 LEU 70 far 0 78 0 - 5.7-6.8 HA GLN 49 - QD1 LEU 55 far 0 100 0 - 7.2-8.1 HB2 SER 38 - QD1 LEU 55 far 0 70 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 9496 from cnoeabs.peaks (3.46, 0.33, 21.38 ppm; 4.14 A): 2 out of 6 assignments used, quality = 1.00: HA ARG 66 + QD2 LEU 55 OK 100 100 100 100 2.9-4.7 8422=50, 8421/2.1=44...(32) HA LEU 51 + QD2 LEU 55 OK 83 99 100 85 3.5-5.5 10427/8258=28...(14) HB3 TRP 80 - QG2 VAL 76 far 0 57 0 - 5.7-7.2 HA ALA 95 - QG2 VAL 76 far 0 56 0 - 5.9-12.0 HB2 SER 38 - QD2 LEU 55 far 0 77 0 - 7.7-9.6 HA GLN 49 - QD2 LEU 55 far 0 100 0 - 7.7-9.2 Violated in 0 structures by 0.00 A. Peak 9498 from cnoeabs.peaks (3.00, 0.33, 21.38 ppm; 5.21 A): 2 out of 7 assignments used, quality = 1.00: HE3 LYS 58 + QD2 LEU 55 OK 99 99 100 100 2.4-5.0 9186/8258=85...(21) HB2 PHE 99 + QG2 VAL 76 OK 46 47 100 98 2.9-4.7 2.7/10168=66, ~9921=48...(12) HB2 ASN 68 - QD2 LEU 55 far 0 99 0 - 6.7-9.6 HB3 ASN 68 - QD2 LEU 55 far 0 99 0 - 6.8-9.2 HB2 TRP 60 - QD2 LEU 55 far 0 77 0 - 8.3-10.2 HB3 ASN 68 - QG2 VAL 76 far 0 61 0 - 8.9-10.9 HB2 ASN 68 - QG2 VAL 76 far 0 61 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 9499 from cnoeabs.peaks (2.86, 0.33, 21.38 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: HE2 LYS 58 + QD2 LEU 55 OK 100 100 100 100 2.6-5.0 9557/8258=79...(23) HB2 ASN 78 - QG2 VAL 76 poor 14 55 65 38 6.0-6.4 4.6/10505=19...(4) Violated in 5 structures by 0.03 A. Peak 9502 from cnoeabs.peaks (3.15, 0.42, 25.38 ppm; 3.42 A): 2 out of 3 assignments used, quality = 1.00: HA LYS 52 + QD1 LEU 70 OK 100 100 100 100 2.2-3.4 8464/2.1=68, 9412=53...(31) HA LYS 52 + QD1 LEU 55 OK 81 85 100 95 2.6-4.0 9412=47, 1501/6706=33...(24) HB3 ASP 46 - QD1 LEU 70 far 0 97 0 - 8.6-10.9 Violated in 0 structures by 0.00 A. Peak 9503 from cnoeabs.peaks (2.92, 0.42, 25.38 ppm; 4.54 A): 4 out of 6 assignments used, quality = 1.00: HD3 ARG 66 + QD1 LEU 70 OK 94 95 100 99 2.6-5.5 9718=46, 1.8/9715=42...(26) HE2 LYS 52 + QD1 LEU 70 OK 88 88 100 100 3.1-4.9 9442=88, 3.0/10434=72...(17) HD3 ARG 66 + QD1 LEU 55 OK 76 76 100 100 2.4-4.4 2.8/9712=48, 9718=48...(49) HB2 ASN 71 + QD1 LEU 70 OK 58 88 95 70 5.6-6.9 6967/6965=57...(3) HE2 LYS 52 - QD1 LEU 55 far 0 69 0 - 6.3-8.5 HB2 ASN 71 - QD1 LEU 55 far 0 69 0 - 7.2-8.6 Violated in 0 structures by 0.00 A. Peak 9504 from cnoeabs.peaks (2.80, 0.42, 25.38 ppm; 4.24 A): 4 out of 8 assignments used, quality = 1.00: HE3 LYS 52 + QD1 LEU 70 OK 100 100 100 100 2.0-4.5 1.8/9442=81...(20) HD2 ARG 66 + QD1 LEU 70 OK 99 100 100 99 2.8-5.7 9715=49, 1.8/9718=38...(27) HD2 ARG 66 + QD1 LEU 55 OK 84 84 100 100 3.7-4.9 9715=51, 2.8/9712=45...(51) HB2 PHE 10 + QD1 LEU 55 OK 71 73 100 98 3.4-5.1 8453/8451=76, 9419=44...(16) HE3 LYS 52 - QD1 LEU 55 far 4 85 5 - 5.7-7.5 HB2 TRP 48 - QD1 LEU 70 far 0 96 0 - 6.3-7.2 HB2 PHE 10 - QD1 LEU 70 far 0 92 0 - 7.3-8.0 HB2 TRP 48 - QD1 LEU 55 far 0 77 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 9506 from cnoeabs.peaks (0.08, 3.71, 57.04 ppm; 5.80 A): 1 out of 2 assignments used, quality = 0.91: QD1 ILE 61 + HA LEU 55 OK 91 91 100 100 1.9-3.9 8351/1696=100, 8380=91...(31) QD1 LEU 15 - HA GLN 96 far 0 48 0 - 8.5-16.7 Violated in 0 structures by 0.00 A. Peak 9508 from cnoeabs.peaks (1.14, 0.33, 21.38 ppm; 3.71 A): 4 out of 15 assignments used, quality = 1.00: QD1 LEU 36 + QD2 LEU 55 OK 97 97 100 100 3.0-4.0 8250=66, 8251/8351=60...(26) HG LEU 51 + QD2 LEU 55 OK 70 85 95 86 3.6-6.3 10429/2.1=26...(20) HB VAL 14 + QG2 VAL 76 OK 57 58 100 97 3.7-4.7 10930/2.1=83...(13) HB2 LEU 51 + QD2 LEU 55 OK 26 73 45 80 4.2-6.1 3.0/9496=22, 3.1/8071=19...(19) HG3 ARG 66 - QD2 LEU 55 poor 20 100 20 - 4.4-6.4 HD3 LYS 98 - QG2 VAL 76 far 0 51 0 - 5.3-7.4 HB2 LYS 98 - QG2 VAL 76 far 0 60 0 - 5.5-8.5 HD3 LYS 52 - QD2 LEU 55 far 0 90 0 - 7.3-9.1 HG3 LYS 13 - QD2 LEU 55 far 0 98 0 - 7.7-10.9 HG2 LYS 13 - QD2 LEU 55 far 0 98 0 - 7.8-9.7 HG2 LYS 13 - QG2 VAL 76 far 0 58 0 - 8.1-8.7 QG2 THR 5 - QD2 LEU 55 far 0 100 0 - 8.2-14.7 HG3 LYS 13 - QG2 VAL 76 far 0 58 0 - 8.3-9.7 HB2 LEU 51 - QG2 VAL 76 far 0 39 0 - 9.2-10.2 HG LEU 51 - QG2 VAL 76 far 0 47 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 9509 from cnoeabs.peaks (0.97, 0.33, 21.38 ppm; 2.98 A): 4 out of 10 assignments used, quality = 1.00: QG1 VAL 25 + QD2 LEU 55 OK 95 99 100 96 1.8-2.4 2.1/8071=47, 2.1/8150=33...(27) QG2 THR 37 + QD2 LEU 55 OK 73 77 100 95 1.8-3.3 8258=70, 8259/2.1=18...(19) QG1 VAL 76 + QG2 VAL 76 OK 46 46 100 100 1.9-2.1 2.1=100 QG1 VAL 14 + QG2 VAL 76 OK 46 54 100 86 3.4-4.4 ~10930=28, 2.1/10854=24...(18) HG3 LYS 52 - QD2 LEU 55 far 0 82 0 - 6.2-7.3 QG2 THR 74 - QG2 VAL 76 far 0 62 0 - 6.2-6.6 HG13 ILE 28 - QD2 LEU 55 far 0 98 0 - 7.6-10.3 QG1 VAL 25 - QG2 VAL 76 far 0 61 0 - 7.9-9.9 HB2 LEU 15 - QG2 VAL 76 far 0 60 0 - 8.9-9.7 QG1 VAL 76 - QD2 LEU 55 far 0 84 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 9510 from cnoeabs.peaks (0.83, 0.33, 21.38 ppm; 2.85 A): 3 out of 22 assignments used, quality = 0.98: QG2 VAL 25 + QD2 LEU 55 OK 93 97 100 96 1.7-3.4 8071=70, 2.1/8150=29...(17) QG2 VAL 102 + QG2 VAL 76 OK 56 62 100 91 1.7-1.8 10211=55, 2.1/8505=27...(15) QD1 LEU 51 + QD2 LEU 55 OK 34 87 50 77 2.1-6.2 8071=27, 9505/6707=13...(17) QG2 ILE 23 - QG2 VAL 76 poor 13 41 60 51 3.7-4.7 10929/2.1=21, 8141=11...(10) QD1 LEU 12 - QG2 VAL 76 far 3 58 5 - 3.9-5.1 HD2 LYS 98 - QG2 VAL 76 far 0 37 0 - 4.7-7.7 QD1 LEU 12 - QD2 LEU 55 far 0 98 0 - 5.2-6.4 QD1 ILE 67 - QD2 LEU 55 far 0 73 0 - 6.0-7.5 HG2 LYS 52 - QD2 LEU 55 far 0 57 0 - 6.1-7.6 QG1 VAL 103 - QG2 VAL 76 far 0 32 0 - 6.1-7.5 QG2 VAL 25 - QG2 VAL 76 far 0 58 0 - 6.6-9.6 QG2 ILE 11 - QG2 VAL 76 far 0 54 0 - 6.7-7.7 QD1 LEU 51 - QG2 VAL 76 far 0 48 0 - 7.1-8.7 QG2 ILE 11 - QD2 LEU 55 far 0 94 0 - 7.3-7.9 QG1 VAL 103 - QD2 LEU 55 far 0 61 0 - 7.4-9.9 QG2 VAL 6 - QD2 LEU 55 far 0 100 0 - 7.5-11.7 QG1 VAL 6 - QD2 LEU 55 far 0 99 0 - 8.2-11.0 QG2 ILE 23 - QD2 LEU 55 far 0 77 0 - 8.4-9.4 QG2 VAL 102 - QD2 LEU 55 far 0 100 0 - 9.0-10.1 QD1 LEU 17 - QG2 VAL 76 far 0 63 0 - 9.4-11.0 QD1 LEU 109 - QD2 LEU 55 far 0 99 0 - 9.4-19.7 HG LEU 15 - QG2 VAL 76 far 0 61 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 9511 from cnoeabs.peaks (0.11, 0.43, 25.67 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 61 + QD1 LEU 55 OK 100 100 100 100 3.2-5.3 8351/2.1=70, 8380/3.9=59...(27) QD1 ILE 61 - QD1 LEU 70 far 0 84 0 - 6.3-7.9 Violated in 7 structures by 0.14 A. Peak 9515 from cnoeabs.peaks (0.94, 2.38, 37.44 ppm; 4.96 A): 1 out of 3 assignments used, quality = 0.64: HG3 LYS 52 + HG2 GLU 56 OK 64 100 100 64 3.5-5.5 1.8/9516=31...(7) QG2 ILE 67 - HG2 GLU 56 far 0 57 0 - 7.0-8.4 QG1 VAL 25 - HG2 GLU 56 far 0 68 0 - 7.9-8.7 Violated in 8 structures by 0.09 A. Peak 9516 from cnoeabs.peaks (0.79, 2.38, 37.44 ppm; 4.64 A): 3 out of 6 assignments used, quality = 0.98: HB3 LEU 55 + HG2 GLU 56 OK 84 94 100 90 3.1-5.5 4.6/6725=62, 3.1/9517=28...(9) HG2 LYS 52 + HG2 GLU 56 OK 74 100 90 83 4.8-6.5 1.8/9515=71...(5) QD1 ILE 67 + HG2 GLU 56 OK 47 97 95 52 4.2-7.6 9717/9522=19...(7) QG2 VAL 69 - HG2 GLU 56 far 0 99 0 - 6.4-7.2 QD2 LEU 36 - HG2 GLU 56 far 0 100 0 - 7.5-8.7 QD1 ILE 23 - HG2 GLU 56 far 0 71 0 - 9.7-10.5 Violated in 1 structures by 0.00 A. Peak 9517 from cnoeabs.peaks (0.43, 2.38, 37.44 ppm; 5.10 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 55 + HG2 GLU 56 OK 95 100 100 95 4.5-5.7 4.7/6725=71, 9520/1.8=40...(8) QD1 LEU 70 + HG2 GLU 56 OK 92 100 100 92 3.9-4.6 10433/9515=38...(9) Violated in 0 structures by 0.00 A. Peak 9520 from cnoeabs.peaks (0.43, 1.90, 37.44 ppm; 5.37 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 55 + HG3 GLU 56 OK 96 100 100 96 4.8-6.1 4.7/1733=73, 9517/1.8=44...(7) QD1 LEU 70 + HG3 GLU 56 OK 83 100 100 83 4.1-5.7 9517/1.8=43...(6) Violated in 0 structures by 0.00 A. Peak 9521 from cnoeabs.peaks (2.79, 2.38, 37.44 ppm; 4.47 A): 2 out of 2 assignments used, quality = 1.00: HD2 ARG 66 + HG2 GLU 56 OK 100 100 100 100 2.6-5.0 1.8/9522=86...(13) HE3 LYS 52 + HG2 GLU 56 OK 33 99 50 67 3.8-6.5 3.8/9515=48, 3.8/9516=19...(5) Violated in 0 structures by 0.00 A. Peak 9522 from cnoeabs.peaks (2.91, 2.38, 37.44 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.99: HD3 ARG 66 + HG2 GLU 56 OK 99 100 100 99 2.0-4.8 9721=60, 9524/1.8=55...(12) HE2 LYS 52 - HG2 GLU 56 far 3 63 5 - 4.5-7.8 Violated in 4 structures by 0.08 A. Peak 9523 from cnoeabs.peaks (2.80, 1.90, 37.44 ppm; 4.93 A): 1 out of 3 assignments used, quality = 1.00: HD2 ARG 66 + HG3 GLU 56 OK 100 100 100 100 2.0-5.4 1.8/9524=82, 9723/1.8=76...(12) HE3 LYS 52 - HG3 GLU 56 poor 13 100 40 34 4.4-7.8 9521/1.8=22, 9419/9520=14 HB2 PHE 10 - HG3 GLU 56 far 0 94 0 - 10.0-12.1 Violated in 5 structures by 0.09 A. Peak 9524 from cnoeabs.peaks (2.90, 1.90, 37.44 ppm; 4.85 A): 1 out of 2 assignments used, quality = 0.99: HD3 ARG 66 + HG3 GLU 56 OK 99 99 100 100 2.1-4.4 9522/1.8=91...(12) HE2 LYS 58 - HG3 GLU 56 far 0 71 0 - 8.2-10.8 Violated in 0 structures by 0.00 A. Peak 9525 from cnoeabs.peaks (2.79, 3.54, 58.74 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.99: HD2 ARG 66 + HA GLU 56 OK 99 100 100 99 2.7-5.0 1.8/9526=73...(17) HE3 LYS 52 - HA GLU 56 far 0 98 0 - 7.2-9.6 Violated in 3 structures by 0.10 A. Peak 9526 from cnoeabs.peaks (2.89, 3.54, 58.74 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.97: HD3 ARG 66 + HA GLU 56 OK 97 98 100 100 2.6-4.1 1.8/9525=80...(18) HE2 LYS 58 - HA GLU 56 far 0 81 0 - 6.7-8.9 Violated in 0 structures by 0.00 A. Peak 9527 from cnoeabs.peaks (3.68, 3.54, 58.74 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.82: HA LEU 55 + HA GLU 56 OK 82 87 100 94 4.7-4.8 6732/3.6=42, ~6715=31...(16) HA GLU 63 - HA GLU 56 poor 20 99 20 - 5.0-7.1 Violated in 20 structures by 0.69 A. Peak 9528 from cnoeabs.peaks (4.10, 2.38, 37.44 ppm; 5.02 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 53 + HG2 GLU 56 OK 100 100 100 100 3.0-4.4 9529/1.8=90...(9) HA LYS 58 - HG2 GLU 56 far 0 100 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 9529 from cnoeabs.peaks (4.10, 1.90, 37.44 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 53 + HG3 GLU 56 OK 100 100 100 100 1.9-5.5 1718/1736=72...(11) HA LYS 58 - HG3 GLU 56 far 0 99 0 - 7.9-9.6 Violated in 15 structures by 0.52 A. Peak 9532 from cnoeabs.peaks (7.65, 1.44, 18.21 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.99: H GLU 54 + QB ALA 57 OK 99 99 100 100 4.4-4.9 3.0/1744=88...(11) Violated in 17 structures by 0.17 A. Peak 9533 from cnoeabs.peaks (8.46, 1.44, 18.21 ppm; 4.32 A): 1 out of 1 assignment used, quality = 0.93: H LEU 55 + QB ALA 57 OK 93 93 100 100 4.1-4.6 3.6/1744=75...(14) Violated in 15 structures by 0.09 A. Peak 9534 from cnoeabs.peaks (8.56, 1.44, 18.21 ppm; 3.71 A): 1 out of 1 assignment used, quality = 0.97: H GLU 56 + QB ALA 57 OK 97 97 100 100 4.0-4.3 9512=86, 6733/6740=74...(11) Violated in 20 structures by 0.44 A. Peak 9537 from cnoeabs.peaks (3.69, 1.44, 18.21 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.95: HA LEU 55 + QB ALA 57 OK 95 95 100 100 4.2-4.6 3.6/9534=82, 3.0/9533=81...(15) HA GLN 50 - QB ALA 57 far 0 99 0 - 7.0-7.7 HA GLU 63 - QB ALA 57 far 0 95 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 9543 from cnoeabs.peaks (1.27, 1.44, 18.21 ppm; 3.28 A): 1 out of 4 assignments used, quality = 0.92: HG2 LYS 58 + QB ALA 57 OK 92 100 100 93 3.0-3.8 1787=37, 6749/3.7=28...(18) HB ILE 61 - QB ALA 57 far 0 100 0 - 5.8-6.9 HG2 ARG 66 - QB ALA 57 far 0 95 0 - 8.3-9.5 HD2 LYS 52 - QB ALA 57 far 0 77 0 - 8.8-10.4 Violated in 11 structures by 0.10 A. Peak 9544 from cnoeabs.peaks (0.32, 1.44, 18.21 ppm; 4.37 A): 2 out of 3 assignments used, quality = 0.99: QD2 LEU 55 + QB ALA 57 OK 96 100 100 96 4.8-5.8 6707/9533=54...(14) HB2 LYS 58 + QB ALA 57 OK 83 84 100 100 4.7-5.3 3.0/9543=82, 6747/3.7=47...(18) QG2 ILE 61 - QB ALA 57 far 10 98 10 - 5.7-6.4 Violated in 20 structures by 0.23 A. Peak 9546 from cnoeabs.peaks (0.10, 4.11, 53.53 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 61 + HA LYS 58 OK 100 100 100 100 4.2-5.4 9545/3.0=74, 9547/3.0=64...(35) Violated in 4 structures by 0.08 A. Peak 9547 from cnoeabs.peaks (0.09, 0.35, 29.76 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.96: QD1 ILE 61 + HB2 LYS 58 OK 96 96 100 100 1.9-3.7 9549/3.0=62...(35) Violated in 0 structures by 0.00 A. Peak 9548 from cnoeabs.peaks (0.08, 1.55, 29.76 ppm; 4.15 A): 2 out of 3 assignments used, quality = 0.96: QD1 ILE 61 + HB3 LYS 58 OK 93 93 100 100 1.9-3.0 9396/1807=73...(37) QD1 ILE 61 + HB2 ARG 66 OK 45 55 85 97 4.0-5.9 ~9713=28, ~9711=27...(28) QD1 LEU 15 - HG13 ILE 77 far 0 34 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 9549 from cnoeabs.peaks (0.09, 1.28, 23.86 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.97: QD1 ILE 61 + HG2 LYS 58 OK 97 97 100 100 3.2-4.5 9550/1.8=73...(38) Violated in 1 structures by 0.01 A. Peak 9550 from cnoeabs.peaks (0.09, 1.47, 23.86 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.99: QD1 ILE 61 + HG3 LYS 58 OK 99 99 100 100 1.8-3.6 9549/1.8=81...(40) QB ALA 22 - HG2 PRO 43 far 0 57 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 9551 from cnoeabs.peaks (0.09, 1.36, 28.83 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 61 + HD3 LYS 58 OK 99 99 100 100 1.7-3.8 8375=86, 9396/1.8=73...(34) Violated in 1 structures by 0.00 A. Peak 9552 from cnoeabs.peaks (0.79, 1.36, 28.83 ppm; 4.27 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 36 + HD3 LYS 58 OK 100 100 100 100 3.4-5.4 10874=100, 2.1/10873=95...(30) HB3 LEU 55 + HD3 LYS 58 OK 39 87 45 99 4.7-7.5 3.0/9565=59, ~9564=29...(28) QG2 VAL 69 - HD3 LYS 58 far 0 97 0 - 7.6-10.0 QD1 ILE 67 - HD3 LYS 58 far 0 99 0 - 9.4-12.6 Violated in 6 structures by 0.15 A. Peak 9553 from cnoeabs.peaks (0.10, 3.00, 42.32 ppm; 4.40 A): 2 out of 3 assignments used, quality = 1.00: QD1 ILE 61 + HE3 LYS 58 OK 100 100 100 100 2.4-4.3 10768/3.0=76...(24) QB ALA 22 + HB3 PHE 41 OK 63 64 100 100 3.3-5.1 8132/3.0=68, 8135/2.5=61...(9) QD1 LEU 15 - HB3 PHE 41 far 0 73 0 - 6.7-10.7 Violated in 0 structures by 0.00 A. Peak 9554 from cnoeabs.peaks (0.78, 3.00, 42.32 ppm; 3.90 A): 1 out of 7 assignments used, quality = 0.99: QD2 LEU 36 + HE3 LYS 58 OK 99 99 100 100 1.9-4.4 2.1/8242=82, 9165=73...(23) HB3 LEU 55 - HE3 LYS 58 far 5 98 5 - 5.3-8.2 QG2 ILE 23 - HB3 PHE 41 far 0 65 0 - 7.0-9.1 QG2 VAL 69 - HE3 LYS 58 far 0 100 0 - 7.3-9.5 QD1 ILE 23 - HB3 PHE 41 far 0 56 0 - 8.1-9.3 QG1 VAL 29 - HE3 LYS 58 far 0 77 0 - 8.8-11.9 QD1 ILE 11 - HE3 LYS 58 far 0 96 0 - 9.6-11.8 Violated in 2 structures by 0.03 A. Peak 9555 from cnoeabs.peaks (0.99, 3.00, 42.32 ppm; 3.69 A): 2 out of 3 assignments used, quality = 0.95: QG2 THR 37 + HE3 LYS 58 OK 93 99 95 99 3.1-5.7 9186=78, 9557/1.8=68...(10) QG1 VAL 25 + HE3 LYS 58 OK 20 98 30 70 4.4-6.4 9170/8242=30...(6) HB2 LEU 15 - HB3 PHE 41 far 0 51 0 - 8.0-10.3 Violated in 7 structures by 0.23 A. Peak 9556 from cnoeabs.peaks (1.14, 3.00, 42.32 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 36 + HE3 LYS 58 OK 100 100 100 100 1.9-3.3 8242=100, 8243/1.8=67...(25) HG3 ARG 66 - HE3 LYS 58 far 0 98 0 - 7.9-11.8 HG LEU 51 - HE3 LYS 58 far 0 71 0 - 8.1-10.7 HB2 LEU 51 - HE3 LYS 58 far 0 57 0 - 8.2-12.2 Violated in 0 structures by 0.00 A. Peak 9557 from cnoeabs.peaks (1.00, 2.86, 42.32 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.99: QG2 THR 37 + HE2 LYS 58 OK 99 100 100 99 3.3-5.0 9187=73, 9186/1.8=71...(11) QG1 VAL 25 - HE2 LYS 58 poor 18 91 20 - 4.6-6.8 Violated in 15 structures by 0.51 A. Peak 9558 from cnoeabs.peaks (0.79, 2.86, 42.32 ppm; 3.96 A): 1 out of 7 assignments used, quality = 1.00: QD2 LEU 36 + HE2 LYS 58 OK 100 100 100 100 2.7-5.1 2.1/8243=76, 9554/1.8=74...(23) QG2 ILE 90 - HE3 LYS 88 poor 13 54 25 - 3.7-8.9 QG2 ILE 90 - HE2 LYS 88 poor 12 58 20 - 5.1-9.1 HB3 LEU 55 - HE2 LYS 58 far 4 87 5 - 5.1-7.9 QG2 VAL 69 - HE2 LYS 58 far 0 97 0 - 7.3-9.2 QD1 ILE 11 - HE2 LYS 58 far 0 82 0 - 9.7-12.6 QD1 ILE 67 - HE2 LYS 58 far 0 99 0 - 9.9-13.1 Violated in 6 structures by 0.20 A. Peak 9562 from cnoeabs.peaks (3.19, 4.11, 53.53 ppm; 5.21 A): 2 out of 2 assignments used, quality = 0.84: HB3 HIS 59 + HA LYS 58 OK 60 99 100 61 4.3-5.7 4.6/10752=55, ~10443=7 HB2 HIS 59 + HA LYS 58 OK 60 99 100 61 4.2-5.7 4.6/10752=55, ~10443=7 Violated in 0 structures by 0.00 A. Peak 9563 from cnoeabs.peaks (3.71, 1.28, 23.86 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 55 + HG2 LYS 58 OK 100 100 100 100 3.2-5.5 9564/1.8=77, 9565/3.0=69...(18) HA GLU 63 - HG2 LYS 58 far 0 75 0 - 9.7-12.4 Violated in 12 structures by 0.24 A. Peak 9564 from cnoeabs.peaks (3.69, 1.47, 23.86 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.96: HA LEU 55 + HG3 LYS 58 OK 96 96 100 100 2.2-5.7 9563/1.8=74, 9565/3.0=65...(20) HA GLU 63 - HG3 LYS 58 far 0 93 0 - 8.6-12.3 Violated in 13 structures by 0.43 A. Peak 9565 from cnoeabs.peaks (3.71, 1.36, 28.83 ppm; 4.42 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 55 + HD3 LYS 58 OK 100 100 100 100 2.2-5.0 8380/9551=60...(23) HB2 SER 34 - HD3 LYS 58 far 0 68 0 - 8.6-12.6 HA GLU 63 - HD3 LYS 58 far 0 75 0 - 9.2-12.4 Violated in 5 structures by 0.07 A. Peak 9568 from cnoeabs.peaks (7.23, 4.11, 53.53 ppm; 4.57 A): 1 out of 4 assignments used, quality = 0.73: HD1 TRP 60 + HA LYS 58 OK 73 73 100 99 3.7-4.1 2.6/9585=71, ~9600=40...(14) HH2 TRP 60 - HA LYS 58 far 0 75 0 - 7.3-8.3 QE PHE 10 - HA LYS 58 far 0 88 0 - 7.3-8.2 HZ3 TRP 60 - HA LYS 58 far 0 100 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 9570 from cnoeabs.peaks (7.24, 1.55, 29.76 ppm; 5.41 A): 5 out of 14 assignments used, quality = 1.00: HH2 TRP 60 + HB3 LYS 58 OK 89 93 100 96 5.1-5.8 5.0/10756=45...(15) QE PHE 10 + HB3 LYS 58 OK 88 99 100 90 4.8-5.8 9571/1807=38...(14) HZ3 TRP 60 + HB3 LYS 58 OK 83 93 100 89 5.7-6.3 5.9/10756=38...(14) QE PHE 10 + HB2 ARG 66 OK 35 61 100 57 5.2-6.6 11040/9548=16, ~8721=15...(10) HZ3 TRP 80 + HB3 LYS 84 OK 21 38 95 57 2.8-6.9 ~10665=23...(6) HD21 ASN 85 - HB3 LYS 84 poor 11 33 100 35 2.9-5.9 5.6/7465=25...(3) HH2 TRP 42 - HG13 ILE 77 far 5 33 15 - 6.2-8.5 HZ3 TRP 80 - HG13 ILE 77 far 3 50 5 - 6.3-11.2 HE22 GLN 86 - HB3 LYS 84 lone 0 29 90 2 6.2-7.1 HZ3 TRP 60 - HB2 ARG 66 far 0 55 0 - 7.5-9.8 HH2 TRP 60 - HB2 ARG 66 far 0 55 0 - 7.6-9.7 HE3 TRP 48 - HG13 ILE 77 far 0 38 0 - 8.3-9.9 HH2 TRP 42 - HB3 LYS 84 far 0 25 0 - 8.7-12.4 HZ PHE 79 - HB3 LYS 84 far 0 47 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 9571 from cnoeabs.peaks (7.24, 1.62, 28.83 ppm; 4.53 A): 3 out of 5 assignments used, quality = 0.94: QE PHE 10 + HD2 LYS 58 OK 72 99 80 91 3.8-6.9 10879/10871=36...(15) HH2 TRP 60 + HD2 LYS 58 OK 70 93 75 100 3.7-6.7 2.5/9572=77...(20) HZ3 TRP 60 + HD2 LYS 58 OK 26 93 30 92 5.0-8.0 4.3/9572=54, 5.9/9594=35...(13) QE PHE 10 - HG13 ILE 67 far 0 81 0 - 8.3-9.2 HE3 TRP 48 - HB2 GLN 50 far 0 66 0 - 8.4-9.5 Violated in 13 structures by 0.37 A. Peak 9572 from cnoeabs.peaks (7.46, 1.62, 28.83 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: HZ2 TRP 60 + HD2 LYS 58 OK 100 100 100 100 2.1-5.2 8239/10871=77, 9588=75...(23) H VAL 25 - HB2 GLN 50 far 0 94 0 - 7.0-9.4 H VAL 25 - HD2 LYS 58 far 0 98 0 - 9.9-11.9 Violated in 11 structures by 0.22 A. Peak 9573 from cnoeabs.peaks (7.24, 1.36, 28.83 ppm; 4.78 A): 3 out of 3 assignments used, quality = 0.99: QE PHE 10 + HD3 LYS 58 OK 84 99 90 95 3.8-6.5 10879/10873=41...(16) HH2 TRP 60 + HD3 LYS 58 OK 84 93 90 100 3.8-6.8 2.5/9574=74...(21) HZ3 TRP 60 + HD3 LYS 58 OK 44 93 50 95 5.0-8.2 4.3/9574=53, 5.9/9596=40...(13) Violated in 5 structures by 0.14 A. Peak 9574 from cnoeabs.peaks (7.46, 1.36, 28.83 ppm; 4.66 A): 1 out of 2 assignments used, quality = 1.00: HZ2 TRP 60 + HD3 LYS 58 OK 100 100 100 100 2.1-5.1 8239/10873=89...(24) H VAL 25 - HD3 LYS 58 far 0 99 0 - 9.6-11.5 Violated in 2 structures by 0.03 A. Peak 9575 from cnoeabs.peaks (7.48, 2.86, 42.32 ppm; 4.77 A): 1 out of 6 assignments used, quality = 0.97: HZ2 TRP 60 + HE2 LYS 58 OK 97 97 100 100 1.9-5.0 9606/8243=70...(15) HZ2 TRP 16 - HE2 LYS 88 far 3 61 5 - 5.7-10.8 HZ2 TRP 16 - HE3 LYS 88 far 3 57 5 - 6.1-9.7 H VAL 25 - HE2 LYS 58 far 0 82 0 - 8.2-10.1 HZ3 TRP 16 - HE2 LYS 88 far 0 35 0 - 8.6-14.0 HZ3 TRP 16 - HE3 LYS 88 far 0 33 0 - 9.2-13.6 Violated in 2 structures by 0.02 A. Peak 9576 from cnoeabs.peaks (7.46, 3.00, 42.32 ppm; 5.18 A): 1 out of 3 assignments used, quality = 1.00: HZ2 TRP 60 + HE3 LYS 58 OK 100 100 100 100 2.0-4.6 8239/8242=91...(17) H VAL 25 - HE3 LYS 58 far 0 96 0 - 8.0-9.7 HZ3 TRP 16 - HB3 PHE 41 far 0 64 0 - 9.2-16.0 Violated in 0 structures by 0.00 A. Peak 9578 from cnoeabs.peaks (7.01, 7.19, 127.30 ppm; 4.37 A): 1 out of 4 assignments used, quality = 0.67: H ILE 61 + HD1 TRP 60 OK 67 67 100 100 4.3-4.9 3.6/1873=60, 4.6/6783=55...(17) H LYS 58 - HD1 TRP 60 far 5 100 5 - 5.8-6.3 H ALA 57 - HD1 TRP 60 far 0 79 0 - 8.3-9.0 QD PHE 10 - HD1 TRP 60 far 0 67 0 - 8.9-10.0 Violated in 18 structures by 0.26 A. Peak 9579 from cnoeabs.peaks (6.88, 7.19, 127.30 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: H TRP 60 + HD1 TRP 60 OK 100 100 100 100 2.6-2.9 6783=100, 3.0/1873=50...(13) Violated in 0 structures by 0.00 A. Peak 9587 from cnoeabs.peaks (1.15, 7.26, 125.17 ppm; 4.38 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 36 + HH2 TRP 60 OK 100 100 100 100 1.9-2.8 8239/2.5=93, 2.1/9609=62...(28) QG2 THR 5 - HH2 TRP 60 far 0 92 0 - 6.5-14.2 HG3 ARG 66 - HH2 TRP 60 far 0 90 0 - 7.8-11.8 Violated in 0 structures by 0.00 A. Peak 9588 from cnoeabs.peaks (1.63, 7.46, 114.23 ppm; 4.58 A): 1 out of 4 assignments used, quality = 1.00: HD2 LYS 58 + HZ2 TRP 60 OK 100 100 100 100 2.1-5.2 9572=100, 10871/8239=87...(23) HB2 LEU 55 - HZ2 TRP 60 far 5 91 5 - 6.0-9.4 HB2 ARG 66 - HZ2 TRP 60 far 0 65 0 - 8.4-10.4 HB ILE 28 - HZ2 TRP 60 far 0 100 0 - 9.4-10.9 Violated in 4 structures by 0.07 A. Peak 9603 from cnoeabs.peaks (0.09, 7.19, 127.30 ppm; 5.02 A): 1 out of 1 assignment used, quality = 0.98: QD1 ILE 61 + HD1 TRP 60 OK 98 98 100 100 4.0-5.4 9601/2.6=91...(19) Violated in 7 structures by 0.06 A. Peak 9604 from cnoeabs.peaks (1.47, 7.19, 127.30 ppm; 5.95 A): 2 out of 3 assignments used, quality = 1.00: HG3 LYS 58 + HD1 TRP 60 OK 100 100 100 100 3.5-5.8 9595/2.6=99...(18) QB ALA 57 + HD1 TRP 60 OK 65 73 100 88 6.7-7.1 4.4/9568=55, 3.7/9578=40...(6) HB2 LEU 36 - HD1 TRP 60 far 0 96 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 9605 from cnoeabs.peaks (1.36, 7.46, 114.23 ppm; 5.42 A): 1 out of 1 assignment used, quality = 1.00: HD3 LYS 58 + HZ2 TRP 60 OK 100 100 100 100 2.1-5.1 9574=100, 1.8/9572=99...(24) Violated in 0 structures by 0.00 A. Peak 9606 from cnoeabs.peaks (1.16, 7.46, 114.23 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 36 + HZ2 TRP 60 OK 100 100 100 100 1.8-3.0 8239=99, 9598/2.8=55...(19) QG2 THR 5 - HZ2 TRP 60 far 0 91 0 - 7.9-15.4 HG3 ARG 66 - HZ2 TRP 60 far 0 88 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 9607 from cnoeabs.peaks (0.79, 7.46, 114.23 ppm; 4.77 A): 1 out of 6 assignments used, quality = 1.00: QD2 LEU 36 + HZ2 TRP 60 OK 100 100 100 100 3.3-4.9 2.1/8239=99, 9599/2.8=69...(20) HB3 LEU 55 - HZ2 TRP 60 far 0 90 0 - 7.3-9.2 QG1 VAL 29 - HZ2 TRP 60 far 0 59 0 - 7.4-9.0 QG2 VAL 69 - HZ2 TRP 60 far 0 98 0 - 8.8-9.9 QD1 ILE 11 - HZ2 TRP 60 far 0 85 0 - 9.0-11.2 QG2 ILE 28 - HZ2 TRP 60 far 0 99 0 - 9.4-10.6 Violated in 2 structures by 0.01 A. Peak 9608 from cnoeabs.peaks (0.08, 7.46, 114.23 ppm; 5.61 A): 1 out of 1 assignment used, quality = 0.95: QD1 ILE 61 + HZ2 TRP 60 OK 95 95 100 100 2.5-3.1 8251/8239=97...(19) Violated in 0 structures by 0.00 A. Peak 9609 from cnoeabs.peaks (0.79, 7.26, 125.17 ppm; 6.00 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 36 + HH2 TRP 60 OK 100 100 100 100 2.5-4.1 2.1/9587=99, 9607/2.5=95...(33) QG1 VAL 29 + HH2 TRP 60 OK 37 68 85 64 6.4-7.8 9077/10832=38...(4) HB3 LEU 55 - HH2 TRP 60 poor 19 94 20 - 7.0-8.9 QG2 ILE 28 - HH2 TRP 60 far 0 100 0 - 7.5-8.6 QD1 ILE 11 - HH2 TRP 60 far 0 91 0 - 7.6-9.3 QG2 VAL 69 - HH2 TRP 60 far 0 99 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 9610 from cnoeabs.peaks (0.08, 7.26, 125.17 ppm; 5.78 A): 1 out of 1 assignment used, quality = 0.95: QD1 ILE 61 + HH2 TRP 60 OK 95 95 100 100 2.4-3.2 8251/9587=89...(25) Violated in 0 structures by 0.00 A. Peak 9611 from cnoeabs.peaks (1.12, 7.22, 122.45 ppm; 6.00 A): 2 out of 4 assignments used, quality = 0.91: QD1 LEU 36 + HZ3 TRP 60 OK 71 71 100 100 3.6-4.9 ~9609=72, 8239/4.3=68...(23) QG2 THR 8 + HZ3 TRP 60 OK 69 71 100 98 1.9-3.0 10325/10833=61...(14) HG3 ARG 66 - HZ3 TRP 60 far 5 96 5 - 7.4-11.3 QG2 THR 5 - HZ3 TRP 60 far 5 94 5 - 4.5-12.3 Violated in 0 structures by 0.00 A. Peak 9612 from cnoeabs.peaks (0.82, 4.51, 55.39 ppm; 5.45 A): 1 out of 8 assignments used, quality = 0.28: QG2 ILE 90 + HA GLN 89 OK 28 41 100 69 3.4-5.7 619/3.6=37, ~9486=13...(10) QG2 VAL 6 - HA TRP 60 lone 1 92 65 2 3.8-9.9 QG1 VAL 6 - HA TRP 60 lone 1 85 55 2 3.6-8.3 QD2 LEU 17 - HA GLN 89 far 0 58 0 - 7.8-12.7 HB2 LYS 84 - HA GLN 89 far 0 64 0 - 8.1-12.2 QD2 LEU 36 - HA TRP 60 far 0 81 0 - 8.3-9.6 QD1 LEU 17 - HA GLN 89 far 0 66 0 - 8.8-13.4 QG2 ILE 23 - HA GLN 89 far 0 69 0 - 9.3-15.2 Violated in 2 structures by 0.02 A. Peak 9616 from cnoeabs.peaks (0.79, 0.34, 15.66 ppm; 3.89 A): 4 out of 9 assignments used, quality = 1.00: QD2 LEU 36 + QG2 ILE 61 OK 99 100 100 99 3.4-4.6 8249/1921=76, 8248=38...(26) HB3 LEU 55 + QG2 ILE 61 OK 92 92 100 100 2.1-4.0 1677=44, 1.8/1668=37...(34) QG2 VAL 69 + QG2 ILE 61 OK 50 99 65 78 5.0-5.7 8455/9624=34...(15) QD1 ILE 67 + QG2 ILE 61 OK 36 98 40 92 5.1-6.2 11166/9711=54...(11) QG2 ILE 28 - QG2 ILE 61 far 0 100 0 - 8.1-9.9 HG2 LYS 52 - QG2 ILE 61 far 0 100 0 - 8.2-9.4 QD1 ILE 11 - QG2 ILE 61 far 0 88 0 - 8.6-10.0 QG1 VAL 29 - QG2 ILE 61 far 0 63 0 - 8.7-10.2 QD1 ILE 23 - QG2 ILE 61 far 0 68 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 9617 from cnoeabs.peaks (0.79, 0.04, 25.69 ppm; 5.55 A): 4 out of 14 assignments used, quality = 1.00: QD2 LEU 36 + HG12 ILE 61 OK 100 100 100 100 3.4-5.7 8249/2.1=100, ~8251=90...(18) QD2 LEU 36 + HG13 ILE 61 OK 100 100 100 100 3.3-4.9 8249/2.1=100, ~8251=90...(18) HB3 LEU 55 + HG12 ILE 61 OK 90 90 100 100 3.4-6.5 ~8351=72, ~8380=67...(31) HB3 LEU 55 + HG13 ILE 61 OK 89 89 100 100 3.1-6.6 ~8351=72, ~8380=67...(31) QG2 VAL 69 - HG12 ILE 61 poor 8 98 25 33 6.4-8.9 9616/3.2=17...(4) QG2 VAL 69 - HG13 ILE 61 far 5 98 5 - 5.7-8.8 QD1 ILE 67 - HG12 ILE 61 far 0 99 0 - 7.6-10.0 QD1 ILE 67 - HG13 ILE 61 far 0 99 0 - 7.7-9.6 QG1 VAL 29 - HG12 ILE 61 far 0 59 0 - 8.7-11.8 QG1 VAL 29 - HG13 ILE 61 far 0 59 0 - 8.9-12.2 QG2 ILE 28 - HG12 ILE 61 far 0 99 0 - 9.2-11.8 QG2 ILE 28 - HG13 ILE 61 far 0 99 0 - 9.3-11.8 QD1 ILE 11 - HG12 ILE 61 far 0 85 0 - 9.5-12.6 QD1 ILE 11 - HG13 ILE 61 far 0 85 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 9619 from cnoeabs.peaks (1.57, 1.27, 37.07 ppm; 4.30 A): 4 out of 6 assignments used, quality = 1.00: QB ALA 62 + HB ILE 61 OK 100 100 100 100 4.6-5.6 8393/2.1=87, 8389/3.0=78...(22) HB3 LYS 58 + HB ILE 61 OK 91 91 100 100 2.0-4.2 9618/6800=50, ~9547=40...(31) HB2 ARG 66 + HB ILE 61 OK 82 96 85 100 4.2-6.5 ~9713=44, ~9711=42...(25) HB2 LEU 55 + HB ILE 61 OK 77 77 100 99 3.6-5.7 1668/2.1=31, ~8351=30...(29) HG LEU 36 - HB ILE 61 far 0 99 0 - 7.3-8.8 HG13 ILE 67 - HB ILE 61 far 0 87 0 - 7.6-10.0 Violated in 0 structures by 0.00 A. Peak 9621 from cnoeabs.peaks (0.98, 0.10, 14.62 ppm; 5.24 A): 2 out of 5 assignments used, quality = 1.00: QG1 VAL 25 + QD1 ILE 61 OK 99 100 100 99 4.1-5.1 8949=57, 8247/8249=50...(13) QG2 THR 37 + QD1 ILE 61 OK 94 94 100 100 4.3-5.7 8258/8351=84...(10) HG13 ILE 28 - QD1 ILE 61 far 0 85 0 - 8.3-10.3 HG3 LYS 52 - QD1 ILE 61 far 0 59 0 - 8.5-10.3 QG2 THR 33 - QD1 ILE 61 far 0 61 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 9622 from cnoeabs.peaks (1.47, 0.10, 14.62 ppm; 4.07 A): 3 out of 4 assignments used, quality = 1.00: HG3 LYS 58 + QD1 ILE 61 OK 100 100 100 100 1.8-3.6 9550=76, 3.0/10768=68...(40) QB ALA 57 + QD1 ILE 61 OK 70 81 90 97 4.6-5.8 3.7/9545=52...(16) HB2 LEU 36 + QD1 ILE 61 OK 58 99 60 98 4.8-6.0 3.1/8251=76, 3.1/8249=76...(12) HB3 LEU 51 - QD1 ILE 61 far 0 96 0 - 7.5-10.8 Violated in 0 structures by 0.00 A. Peak 9623 from cnoeabs.peaks (2.80, 0.34, 15.66 ppm; 5.08 A): 2 out of 3 assignments used, quality = 1.00: HD2 ARG 66 + QG2 ILE 61 OK 100 100 100 100 2.2-5.0 2.8/9713=90, 2.8/9711=87...(29) HB2 PHE 10 + QG2 ILE 61 OK 81 94 95 90 4.8-6.6 4.4/8383=35, ~11041=35...(9) HE3 LYS 52 - QG2 ILE 61 far 0 100 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 9624 from cnoeabs.peaks (3.45, 0.34, 15.66 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: HA ARG 66 + QG2 ILE 61 OK 100 100 100 100 3.3-4.3 3.0/8418=69, 3.8/9713=53...(24) HA LEU 51 - QG2 ILE 61 far 0 96 0 - 7.4-9.0 Violated in 3 structures by 0.02 A. Peak 9625 from cnoeabs.peaks (3.68, 0.34, 15.66 ppm; 4.72 A): 2 out of 5 assignments used, quality = 1.00: HA GLU 63 + QG2 ILE 61 OK 99 100 100 99 3.8-4.8 6851/8418=71...(14) HA LEU 55 + QG2 ILE 61 OK 75 75 100 100 3.2-3.8 8380/1921=57...(29) HB3 SER 9 - QG2 ILE 61 far 0 81 0 - 7.2-9.7 HB2 SER 9 - QG2 ILE 61 far 0 77 0 - 7.3-10.0 HB3 SER 34 - QG2 ILE 61 far 0 87 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 9626 from cnoeabs.peaks (4.20, 0.34, 15.66 ppm; 5.37 A): 2 out of 5 assignments used, quality = 0.99: HA ALA 62 + QG2 ILE 61 OK 96 96 100 100 3.3-4.0 2.1/8393=100...(19) HA HIS 59 + QG2 ILE 61 OK 79 99 100 80 5.3-6.3 10443/4.0=65...(3) HA ALA 57 - QG2 ILE 61 poor 14 70 20 - 6.5-7.7 HB THR 5 - QG2 ILE 61 far 0 98 0 - 7.7-13.4 HA VAL 29 - QG2 ILE 61 far 0 70 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 9627 from cnoeabs.peaks (4.54, 0.34, 15.66 ppm; 4.86 A): 2 out of 4 assignments used, quality = 1.00: HA ASP 65 + QG2 ILE 61 OK 99 99 100 100 4.8-5.5 3.0/8372=86, 3.6/8418=80...(9) HA TRP 60 + QG2 ILE 61 OK 74 79 100 93 5.8-6.1 3.6/1915=52, 3.0/8382=38...(8) HA ILE 11 - QG2 ILE 61 far 0 75 0 - 8.4-10.2 HA ASN 68 - QG2 ILE 61 far 0 77 0 - 8.4-9.2 Violated in 7 structures by 0.03 A. Peak 9632 from cnoeabs.peaks (4.09, 0.10, 14.62 ppm; 4.97 A): 2 out of 4 assignments used, quality = 0.98: HA LYS 58 + QD1 ILE 61 OK 96 96 100 100 4.2-5.4 9546=96, 3.0/9545=82...(37) HB THR 8 + QD1 ILE 61 OK 34 99 60 57 5.1-7.3 8694/11041=38...(3) HA ASP 53 - QD1 ILE 61 far 0 99 0 - 7.2-8.9 HA VAL 6 - QD1 ILE 61 far 0 100 0 - 7.9-12.1 Violated in 1 structures by 0.00 A. Peak 9633 from cnoeabs.peaks (4.20, 3.90, 61.22 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.96: HA ALA 62 + HA ILE 61 OK 96 96 100 100 4.4-4.6 2.1/8389=91, 3.0/6808=90...(14) HA HIS 59 - HA ILE 61 far 0 99 0 - 6.3-6.7 HB THR 5 - HA ILE 61 far 0 98 0 - 7.3-14.1 HA ALA 57 - HA ILE 61 far 0 70 0 - 9.3-10.1 Violated in 20 structures by 0.09 A. Peak 9634 from cnoeabs.peaks (7.30, 3.90, 61.22 ppm; 4.08 A): 2 out of 2 assignments used, quality = 0.99: HE3 TRP 60 + HA ILE 61 OK 92 100 100 92 2.7-3.5 6795/2.9=33, 10891=31...(12) HZ PHE 10 + HA ILE 61 OK 87 96 100 91 2.2-3.2 9639/1905=28...(13) Violated in 0 structures by 0.00 A. Peak 9635 from cnoeabs.peaks (7.24, 3.90, 61.22 ppm; 4.48 A): 3 out of 3 assignments used, quality = 1.00: QE PHE 10 + HA ILE 61 OK 93 96 100 96 3.3-4.3 2.2/9634=40...(16) HZ3 TRP 60 + HA ILE 61 OK 91 96 100 94 3.3-4.5 2.5/9297=40, 11085=34...(16) HH2 TRP 60 + HA ILE 61 OK 65 88 85 86 4.9-6.1 2.4/11085=34...(11) Violated in 0 structures by 0.00 A. Peak 9637 from cnoeabs.peaks (7.25, 0.03, 25.69 ppm; 5.17 A): 6 out of 6 assignments used, quality = 1.00: QE PHE 10 + HG13 ILE 61 OK 100 100 100 100 2.1-4.6 11040/2.1=60, ~11045=45...(23) QE PHE 10 + HG12 ILE 61 OK 99 100 100 100 2.0-4.7 11040/2.1=60, ~11045=45...(23) HH2 TRP 60 + HG13 ILE 61 OK 97 98 100 99 3.2-6.0 9610/2.1=63, ~9640=57...(18) HH2 TRP 60 + HG12 ILE 61 OK 97 98 100 99 3.0-6.0 9610/2.1=63, ~9640=57...(18) HZ3 TRP 60 + HG13 ILE 61 OK 83 84 100 99 2.6-6.3 ~9610=46, 11085/3.8=44...(21) HZ3 TRP 60 + HG12 ILE 61 OK 83 83 100 99 2.7-5.8 ~9610=46, 11085/3.8=44...(21) Violated in 0 structures by 0.00 A. Peak 9639 from cnoeabs.peaks (7.32, 0.10, 14.62 ppm; 3.72 A): 2 out of 2 assignments used, quality = 0.99: HZ PHE 10 + QD1 ILE 61 OK 93 100 100 93 1.9-3.5 11038/1921=32, 11045=23...(18) HE3 TRP 60 + QD1 ILE 61 OK 89 93 100 96 2.7-4.7 6784/10455=37...(16) Violated in 0 structures by 0.00 A. Peak 9640 from cnoeabs.peaks (7.47, 0.10, 14.62 ppm; 4.77 A): 1 out of 2 assignments used, quality = 1.00: HZ2 TRP 60 + QD1 ILE 61 OK 100 100 100 100 2.5-3.1 8239/8251=84...(19) H VAL 25 - QD1 ILE 61 far 0 93 0 - 7.9-9.3 Violated in 0 structures by 0.00 A. Peak 9646 from cnoeabs.peaks (7.83, 1.58, 18.56 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: H ARG 66 + QB ALA 62 OK 100 100 100 100 3.7-4.4 6848/8386=78...(12) Violated in 15 structures by 0.12 A. Peak 9647 from cnoeabs.peaks (7.25, 1.58, 18.56 ppm; 5.58 A): 2 out of 3 assignments used, quality = 0.97: QE PHE 10 + QB ALA 62 OK 90 100 100 90 3.5-4.6 8383/8393=43...(8) HZ3 TRP 60 + QB ALA 62 OK 68 84 100 81 5.6-7.1 11085/8389=47...(5) HH2 TRP 60 - QB ALA 62 far 0 98 0 - 7.2-8.7 Violated in 0 structures by 0.00 A. Peak 9649 from cnoeabs.peaks (3.66, 4.19, 51.92 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.99: HA GLU 63 + HA ALA 62 OK 99 99 100 100 4.3-4.3 3.0/6819=92, 9670=91...(15) HA GLU 63 - HA ALA 57 far 0 46 0 - 9.7-11.7 HA GLN 50 - HA ALA 57 far 0 25 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 9651 from cnoeabs.peaks (4.53, 1.58, 18.56 ppm; 4.37 A): 1 out of 4 assignments used, quality = 0.95: HA ASP 65 + QB ALA 62 OK 95 95 100 100 4.1-4.5 3.0/8386=86, 3.0/8390=73...(13) HA TRP 60 - QB ALA 62 far 5 92 5 - 5.8-6.3 HA SER 4 - QB ALA 62 far 0 59 0 - 6.8-15.4 HA ASN 68 - QB ALA 62 far 0 91 0 - 8.3-9.4 Violated in 1 structures by 0.00 A. Peak 9652 from cnoeabs.peaks (2.47, 1.58, 18.56 ppm; 4.04 A): 1 out of 1 assignment used, quality = 0.98: HB2 ASP 65 + QB ALA 62 OK 98 99 100 100 3.0-4.1 1.8/8390=84...(11) Violated in 1 structures by 0.00 A. Peak 9655 from cnoeabs.peaks (2.09, 1.58, 18.56 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.99: HB2 GLU 63 + QB ALA 62 OK 99 99 100 100 4.6-4.9 1.8/9657=92...(11) HG2 GLN 27 - QB ALA 62 far 0 95 0 - 8.4-10.7 Violated in 0 structures by 0.00 A. Peak 9657 from cnoeabs.peaks (1.94, 1.58, 18.56 ppm; 4.25 A): 1 out of 6 assignments used, quality = 1.00: HB3 GLU 63 + QB ALA 62 OK 100 100 100 100 4.2-4.4 6832/10459=82...(13) HB2 GLN 27 - QB ALA 62 far 0 71 0 - 8.0-9.9 HB3 GLN 27 - QB ALA 62 far 0 65 0 - 8.1-10.8 HB2 GLU 56 - QB ALA 62 far 0 81 0 - 8.4-10.6 HB3 LEU 70 - QB ALA 62 far 0 100 0 - 9.5-10.4 HB VAL 69 - QB ALA 62 far 0 77 0 - 9.6-10.5 Violated in 19 structures by 0.11 A. Peak 9658 from cnoeabs.peaks (0.34, 4.19, 51.92 ppm; 4.71 A): 1 out of 6 assignments used, quality = 1.00: QG2 ILE 61 + HA ALA 62 OK 100 100 100 100 3.3-4.0 8393/2.1=94, 6810/3.0=92...(19) HB2 LYS 58 - HA ALA 57 far 7 44 15 - 6.0-6.6 QG2 ILE 61 - HA ALA 57 far 0 48 0 - 6.5-7.7 HB2 LYS 58 - HA ALA 62 far 0 97 0 - 7.0-9.6 QD2 LEU 55 - HA ALA 57 far 0 48 0 - 7.2-7.8 QD2 LEU 55 - HA ALA 62 far 0 100 0 - 7.2-9.0 Violated in 0 structures by 0.00 A. Peak 9662 from cnoeabs.peaks (1.27, 3.67, 60.07 ppm; 4.71 A): 3 out of 5 assignments used, quality = 1.00: HG2 ARG 66 + HA GLU 63 OK 95 96 100 100 1.9-2.5 2.9/1964=84...(11) HG12 ILE 67 + HA GLU 63 OK 82 82 100 100 3.7-5.1 2.1/9750=90...(21) HB ILE 61 + HA GLU 63 OK 48 100 65 74 5.6-6.9 2.1/9625=42...(8) HG2 LYS 58 - HA GLU 63 far 0 100 0 - 9.7-12.4 HD2 LYS 52 - HA GLU 63 far 0 75 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 9663 from cnoeabs.peaks (0.82, 3.67, 60.07 ppm; 4.96 A): 1 out of 7 assignments used, quality = 0.93: QD1 ILE 67 + HA GLU 63 OK 93 93 100 100 3.0-4.2 9750=93, 10469/3.0=78...(24) QG1 VAL 6 - HA GLU 63 far 0 88 0 - 8.0-13.6 QG2 VAL 6 - HA GLU 63 far 0 94 0 - 8.3-14.6 QD2 LEU 36 - HA GLU 63 far 0 77 0 - 8.3-9.3 QD1 LEU 51 - HA GLU 63 far 0 63 0 - 8.6-12.4 QG2 VAL 25 - HA GLU 63 far 0 82 0 - 8.7-9.7 HG2 LYS 52 - HA GLU 63 far 0 82 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 9665 from cnoeabs.peaks (8.54, 2.17, 35.50 ppm; 4.40 A): 2 out of 4 assignments used, quality = 1.00: H ILE 67 + HG2 GLU 63 OK 100 100 100 100 4.0-5.3 9693/8400=52...(13) H ILE 67 + HG3 GLU 63 OK 99 100 100 99 4.2-5.2 10457/4.1=48...(13) H GLU 56 - HG3 GLU 63 far 0 99 0 - 7.7-9.8 H GLU 56 - HG2 GLU 63 far 0 99 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 9666 from cnoeabs.peaks (7.82, 2.17, 35.50 ppm; 5.01 A): 2 out of 4 assignments used, quality = 1.00: H ARG 66 + HG2 GLU 63 OK 99 99 100 100 4.9-6.1 9725/8400=71...(11) H ARG 66 + HG3 GLU 63 OK 98 99 100 99 5.1-5.7 6851/4.1=70...(11) HD22 ASN 71 - HG2 GLU 63 far 0 71 0 - 7.2-8.9 HD22 ASN 71 - HG3 GLU 63 far 0 71 0 - 8.0-10.0 Violated in 1 structures by 0.00 A. Peak 9668 from cnoeabs.peaks (6.91, 3.67, 60.07 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.84: H ASP 65 + HA GLU 63 OK 84 84 100 100 3.9-4.2 6841=77, 6837/3.6=70...(13) H TRP 60 - HA GLU 63 far 0 81 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 9669 from cnoeabs.peaks (3.97, 3.67, 60.07 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.94: HA ALA 64 + HA GLU 63 OK 94 94 100 100 4.8-4.9 6835/3.6=77...(22) Violated in 20 structures by 0.30 A. Peak 9670 from cnoeabs.peaks (4.18, 3.67, 60.07 ppm; 4.66 A): 1 out of 3 assignments used, quality = 1.00: HA ALA 62 + HA GLU 63 OK 100 100 100 100 4.3-4.3 9649=98, 6819/3.0=93...(15) HA HIS 59 - HA GLU 63 far 0 82 0 - 8.7-10.0 HA ALA 57 - HA GLU 63 far 0 96 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 9672 from cnoeabs.peaks (4.18, 2.10, 29.37 ppm; 4.47 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 62 + HB2 GLU 63 OK 100 100 100 100 4.5-4.7 8573=100, 6819/6822=86...(9) HA HIS 59 - HB2 GLU 63 far 0 82 0 - 8.9-10.3 Violated in 14 structures by 0.04 A. Peak 9673 from cnoeabs.peaks (4.19, 1.94, 29.37 ppm; 3.81 A): 2 out of 5 assignments used, quality = 1.00: HA ALA 62 + HB3 GLU 63 OK 100 100 100 100 4.8-5.0 6819/6823=68...(10) HA GLN 72 + HB3 GLU 101 OK 56 98 95 59 4.1-8.0 9861/10684=11, ~2849=10...(14) HA ALA 57 - HB2 GLU 54 far 0 83 0 - 7.7-8.1 HA ALA 47 - HB2 GLU 54 far 0 54 0 - 8.0-10.2 HB THR 74 - HB3 GLU 101 far 0 61 0 - 8.9-12.7 Violated in 20 structures by 0.32 A. Peak 9674 from cnoeabs.peaks (3.97, 2.17, 35.50 ppm; 4.01 A): 2 out of 2 assignments used, quality = 1.00: HA ALA 64 + HG2 GLU 63 OK 94 94 100 100 3.2-4.2 2.1/8400=73, 9686/3.0=50...(26) HA ALA 64 + HG3 GLU 63 OK 94 94 100 100 4.5-5.1 9686/3.0=50, ~8400=50...(27) Violated in 0 structures by 0.00 A. Peak 9676 from cnoeabs.peaks (1.58, 2.10, 29.37 ppm; 4.26 A): 2 out of 6 assignments used, quality = 1.00: QB ALA 62 + HB2 GLU 63 OK 99 99 100 100 4.6-4.9 10459/6831=78...(11) HG13 ILE 67 + HB2 GLU 63 OK 97 97 100 100 4.1-5.2 2.1/10469=50, ~9750=41...(24) HB3 LEU 83 - HG12 ILE 90 poor 11 42 25 - 4.3-11.1 HB2 ARG 66 - HB2 GLU 63 far 0 100 0 - 6.7-7.6 HB2 LEU 55 - HB2 GLU 63 far 0 92 0 - 8.2-9.6 HB3 LYS 58 - HB2 GLU 63 far 0 75 0 - 10.0-11.9 Violated in 8 structures by 0.03 A. Peak 9677 from cnoeabs.peaks (1.36, 2.10, 29.37 ppm; 4.76 A): 1 out of 7 assignments used, quality = 0.98: QB ALA 64 + HB2 GLU 63 OK 98 98 100 100 5.0-5.2 6836/6831=94...(20) HG LEU 83 - HG12 ILE 90 poor 11 56 20 - 5.2-12.8 HB2 LYS 88 - HG12 ILE 90 poor 11 40 50 55 2.6-9.5 ~10076=37, 10823/4.7=15...(4) QB ALA 3 - HB2 GLU 63 far 0 88 0 - 8.7-20.8 HB3 LYS 52 - HB2 GLU 63 far 0 71 0 - 9.6-12.7 HG3 LYS 84 - HG12 ILE 90 far 0 55 0 - 9.7-16.6 HG LEU 17 - HG12 ILE 90 far 0 49 0 - 9.8-15.5 Violated in 20 structures by 0.33 A. Peak 9678 from cnoeabs.peaks (1.58, 1.94, 29.37 ppm; 4.04 A): 4 out of 12 assignments used, quality = 1.00: QB ALA 62 + HB3 GLU 63 OK 99 99 100 100 4.2-4.4 9657=86, 10459/6832=77...(13) HG13 ILE 67 + HB3 GLU 63 OK 97 97 100 100 3.7-4.9 ~10469=50, 11216/9686=42...(24) HG LEU 36 + HB2 GLU 54 OK 64 88 90 81 3.7-6.0 8262/9192=56...(11) HB2 LEU 55 + HB2 GLU 54 OK 27 86 40 78 5.2-6.3 4.0/6698=52, 3.0/1973=25...(10) HD2 LYS 58 - HB2 GLU 54 poor 11 58 50 39 4.5-6.7 1.8/9679=14, ~11055=7...(9) HB3 LEU 83 - HG13 ILE 90 far 8 77 10 - 4.8-10.5 HB3 LYS 58 - HB2 GLU 54 far 0 69 0 - 6.6-8.6 HB2 ARG 66 - HB3 GLU 63 far 0 100 0 - 7.1-8.1 HB2 ARG 66 - HB2 GLU 54 far 0 96 0 - 7.1-7.8 HB3 LEU 83 - HB2 GLU 94 far 0 40 0 - 7.1-16.9 HB2 LEU 55 - HB3 GLU 63 far 0 92 0 - 9.0-10.1 HB ILE 28 - HB3 GLU 101 far 0 65 0 - 9.2-14.3 Violated in 0 structures by 0.00 A. Peak 9679 from cnoeabs.peaks (1.37, 1.94, 29.37 ppm; 4.30 A): 2 out of 11 assignments used, quality = 1.00: QB ALA 64 + HB3 GLU 63 OK 100 100 100 100 3.6-3.9 9683=100, 6836/6832=92...(20) HD3 LYS 58 + HB2 GLU 54 OK 29 93 70 45 4.3-7.1 10874/9169=11...(10) HB2 LYS 88 - HG13 ILE 90 poor 19 89 40 53 3.0-8.3 ~10076=29, 10823/4.7=20...(6) HG LEU 83 - HG13 ILE 90 far 8 84 10 - 4.6-12.7 HB2 LYS 88 - HB2 GLU 94 far 2 48 5 - 5.3-14.3 HB3 LYS 52 - HB2 GLU 54 far 0 83 0 - 6.1-8.6 HG LEU 83 - HB2 GLU 94 far 0 45 0 - 7.4-16.0 QB ALA 3 - HB3 GLU 63 far 0 98 0 - 8.8-20.1 HG3 LYS 84 - HG13 ILE 90 far 0 97 0 - 9.0-15.8 HD3 LYS 84 - HG13 ILE 90 far 0 97 0 - 9.4-17.6 HG LEU 17 - HG13 ILE 90 far 0 95 0 - 9.9-16.9 Violated in 0 structures by 0.00 A. Peak 9680 from cnoeabs.peaks (0.82, 1.94, 29.37 ppm; 3.62 A): 5 out of 30 assignments used, quality = 0.99: QG2 VAL 102 + HB3 GLU 101 OK 82 90 100 91 2.7-4.4 4.0/2856=38...(16) QG2 ILE 90 + HG13 ILE 90 OK 58 58 100 100 2.1-3.2 3.2=100 QD1 ILE 67 + HB3 GLU 63 OK 57 95 60 100 3.0-5.2 10469/1.8=61...(22) QD2 LEU 36 + HB2 GLU 54 OK 39 74 85 62 3.7-5.5 8257/9192=21, 9169=14...(12) QD1 LEU 51 + HB2 GLU 54 OK 24 54 50 91 3.2-6.6 8344/3.0=39, 8346/3.0=37...(13) QG2 ILE 90 - HB2 GLU 94 poor 19 29 65 - 2.1-9.4 QG2 VAL 25 - HB2 GLU 54 poor 15 73 20 - 3.3-6.1 QG2 ILE 11 - HB3 GLU 101 far 4 71 5 - 3.3-6.5 QG2 VAL 69 - HB2 GLU 54 far 0 54 0 - 6.2-6.9 HG2 LYS 52 - HB2 GLU 54 far 0 79 0 - 6.3-8.3 QD1 LEU 12 - HB3 GLU 101 far 0 80 0 - 6.7-7.7 QG2 VAL 102 - HG13 ILE 90 far 0 85 0 - 7.2-15.7 QD2 LEU 17 - HG13 ILE 90 far 0 80 0 - 7.3-14.5 QG1 VAL 6 - HB3 GLU 63 far 0 85 0 - 7.4-13.8 QG2 VAL 69 - HB3 GLU 101 far 0 59 0 - 7.5-8.6 QD1 LEU 12 - HB2 GLU 54 far 0 74 0 - 7.6-8.7 QG2 VAL 25 - HB3 GLU 101 far 0 78 0 - 7.7-10.8 QG2 ILE 28 - HB3 GLU 101 far 0 65 0 - 7.9-12.9 QG2 ILE 23 - HB3 GLU 101 far 0 96 0 - 8.4-10.4 QG2 VAL 6 - HB3 GLU 63 far 0 92 0 - 8.4-15.0 QG2 VAL 69 - HB3 GLU 63 far 0 59 0 - 8.8-9.3 QD1 LEU 17 - HG13 ILE 90 far 0 89 0 - 9.2-15.8 QD1 ILE 67 - HB2 GLU 54 far 0 89 0 - 9.5-12.0 QG2 ILE 23 - HG13 ILE 90 far 0 92 0 - 9.5-16.3 HB2 LYS 84 - HG13 ILE 90 far 0 87 0 - 9.6-16.5 QD1 LEU 51 - HB3 GLU 101 far 0 59 0 - 9.7-11.2 QG2 VAL 102 - HB2 GLU 94 far 0 46 0 - 9.7-12.0 QD2 LEU 36 - HB3 GLU 101 far 0 80 0 - 9.9-12.5 QG2 ILE 11 - HB2 GLU 94 far 0 33 0 - 9.9-15.8 QG2 ILE 23 - HB2 GLU 54 far 0 91 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 9683 from cnoeabs.peaks (1.94, 1.38, 18.12 ppm; 4.25 A): 1 out of 4 assignments used, quality = 1.00: HB3 GLU 63 + QB ALA 64 OK 100 100 100 100 3.6-3.9 6832/6836=92...(20) HB3 LEU 70 - QB ALA 64 far 0 100 0 - 8.0-8.6 HB VAL 69 - QB ALA 64 far 0 77 0 - 9.4-10.3 HB2 GLU 56 - QB ALA 64 far 0 81 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 9684 from cnoeabs.peaks (2.18, 1.38, 18.12 ppm; 4.25 A): 2 out of 2 assignments used, quality = 1.00: HG2 GLU 63 + QB ALA 64 OK 100 100 100 100 4.1-4.5 8400=100, 3.0/9683=61...(26) HG3 GLU 63 + QB ALA 64 OK 100 100 100 100 5.2-5.6 1.8/8400=85, 3.0/9683=61...(26) Violated in 0 structures by 0.00 A. Peak 9685 from cnoeabs.peaks (2.17, 3.99, 55.13 ppm; 3.88 A): 3 out of 7 assignments used, quality = 1.00: HG3 GLU 63 + HA ALA 64 OK 100 100 100 100 4.5-5.1 3.0/9686=50, ~8400=47...(27) HG2 GLU 63 + HA ALA 64 OK 100 100 100 100 3.2-4.2 8400/2.1=69, 3.0/9686=50...(26) HG3 GLN 96 + HA ALA 93 OK 28 30 100 94 2.5-3.2 3.0/2650=44, 3.0/2640=36...(10) HG2 GLU 94 - HA ALA 93 far 7 44 15 - 5.1-6.2 HG12 ILE 90 - HA ALA 93 far 2 33 5 - 3.5-13.0 HB3 GLU 94 - HA ALA 93 far 0 47 0 - 5.7-6.6 HB VAL 102 - HA ALA 93 far 0 41 0 - 8.7-13.3 Violated in 0 structures by 0.00 A. Peak 9686 from cnoeabs.peaks (1.95, 3.99, 55.13 ppm; 4.34 A): 1 out of 7 assignments used, quality = 0.99: HB3 GLU 63 + HA ALA 64 OK 99 99 100 100 4.0-4.3 6832/6835=86...(18) HB2 GLU 94 - HA ALA 93 poor 7 37 20 - 5.7-6.6 HG13 ILE 90 - HA ALA 93 far 3 53 5 - 4.5-13.5 HB ILE 90 - HA ALA 93 far 2 30 5 - 4.8-11.6 HB3 LEU 70 - HA ALA 64 far 0 100 0 - 7.3-7.9 HB3 GLN 89 - HA ALA 93 far 0 53 0 - 9.3-14.5 HB VAL 69 - HA ALA 64 far 0 93 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 9687 from cnoeabs.peaks (1.24, 3.99, 55.13 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.98: HG12 ILE 67 + HA ALA 64 OK 98 98 100 100 2.7-4.7 2.1/8439=90, 8438=87...(25) HB ILE 61 - HA ALA 64 far 0 61 0 - 9.2-10.5 Violated in 3 structures by 0.06 A. Peak 9691 from cnoeabs.peaks (2.65, 1.38, 18.12 ppm; 4.55 A): 1 out of 3 assignments used, quality = 1.00: HB3 ASP 65 + QB ALA 64 OK 100 100 100 100 4.2-4.5 6847/6844=91...(8) HB3 PHE 10 - QB ALA 64 far 0 100 0 - 8.5-9.3 HG3 GLN 72 - QB ALA 64 far 0 93 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 9693 from cnoeabs.peaks (8.54, 1.38, 18.12 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: H ILE 67 + QB ALA 64 OK 100 100 100 100 4.4-5.0 1997/2.1=85...(14) H SER 9 - QB ALA 64 far 0 65 0 - 9.5-10.5 Violated in 20 structures by 0.31 A. Peak 9694 from cnoeabs.peaks (7.83, 1.38, 18.12 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: H ARG 66 + QB ALA 64 OK 100 100 100 100 4.5-4.9 9725=99, 6848/6844=91...(16) Violated in 20 structures by 0.41 A. Peak 9695 from cnoeabs.peaks (7.60, 1.38, 18.12 ppm; 5.14 A): 1 out of 1 assignment used, quality = 1.00: H ASN 68 + QB ALA 64 OK 100 100 100 100 4.3-5.2 6889/2.1=92...(11) Violated in 1 structures by 0.00 A. Peak 9696 from cnoeabs.peaks (7.59, 3.99, 55.13 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: H ASN 68 + HA ALA 64 OK 100 100 100 100 3.4-4.6 6889=94, 6895/1998=75...(11) Violated in 2 structures by 0.02 A. Peak 9705 from cnoeabs.peaks (0.43, 1.59, 29.68 ppm; 4.52 A): 3 out of 9 assignments used, quality = 1.00: QD1 LEU 55 + HB2 ARG 66 OK 100 100 100 100 1.8-2.8 9712/2.9=47, 2.1/2036=42...(57) QD1 LEU 70 + HB2 ARG 66 OK 97 98 100 99 2.9-4.7 9708/1.8=40, 8421/3.0=38...(25) HB2 LYS 52 + HB2 ARG 66 OK 29 61 80 59 4.7-7.5 3.0/1502=14, ~1497=12...(14) QD1 LEU 55 - HB3 LYS 58 far 6 64 10 - 6.0-7.9 QD1 LEU 70 - HB3 LYS 58 far 0 60 0 - 8.9-10.3 QD2 LEU 15 - HG13 ILE 77 far 0 77 0 - 9.3-11.1 QD1 LEU 70 - HG13 ILE 77 far 0 73 0 - 9.3-10.7 QD1 LEU 55 - HG13 ILE 77 far 0 78 0 - 9.8-11.6 HB2 LYS 52 - HB3 LYS 58 far 0 32 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 9706 from cnoeabs.peaks (0.33, 1.59, 29.68 ppm; 3.76 A): 7 out of 8 assignments used, quality = 1.00: QD2 LEU 55 + HB2 ARG 66 OK 100 100 100 100 2.9-4.4 2.1/2036=35, 9709/1.8=29...(50) QG2 ILE 61 + HB2 ARG 66 OK 99 99 100 100 2.1-3.9 9713/2.9=59, 9711/2.9=55...(28) QG1 VAL 21 + HG13 ILE 77 OK 65 67 100 98 2.7-4.5 9976/2.1=55, 8868=50...(10) QG2 ILE 61 + HB3 LYS 58 OK 61 62 100 99 3.4-5.2 ~9547=29, 4.0/9618=27...(40) HB2 LYS 58 + HB3 LYS 58 OK 52 52 100 100 1.8-1.8 1.8=100 QD2 LEU 55 + HB3 LYS 58 OK 32 64 60 83 4.7-6.0 9499/4.8=25...(19) QG2 VAL 76 + HG13 ILE 77 OK 29 46 75 84 4.7-6.1 4.2/7098=39, ~9977=22...(13) HB2 LYS 58 - HB2 ARG 66 far 0 90 0 - 6.0-9.8 Violated in 0 structures by 0.00 A. Peak 9708 from cnoeabs.peaks (0.43, 1.71, 29.68 ppm; 4.42 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 55 + HB3 ARG 66 OK 100 100 100 100 1.9-3.3 9712/2.9=47, 8421/3.0=40...(51) QD1 LEU 70 + HB3 ARG 66 OK 99 100 100 99 2.3-5.5 9710/2.9=39, 8421/3.0=37...(25) Violated in 0 structures by 0.00 A. Peak 9709 from cnoeabs.peaks (0.33, 1.71, 29.68 ppm; 4.35 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 55 + HB3 ARG 66 OK 100 100 100 100 3.4-5.6 2.1/9708=36, 9496/3.0=36...(49) QG2 ILE 61 + HB3 ARG 66 OK 99 99 100 100 1.9-4.6 9713/2.9=74...(30) HB2 LYS 58 - HB3 ARG 66 far 0 88 0 - 6.1-11.2 Violated in 2 structures by 0.01 A. Peak 9710 from cnoeabs.peaks (0.42, 1.29, 28.16 ppm; 3.56 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 55 + HG2 ARG 66 OK 98 99 100 100 3.9-4.4 9712/1.8=43, 8470=31...(42) QD1 LEU 70 + HG2 ARG 66 OK 96 100 100 97 3.4-4.8 8470=36, 8429/11166=34...(20) Violated in 18 structures by 0.21 A. Peak 9711 from cnoeabs.peaks (0.33, 1.29, 28.16 ppm; 3.97 A): 1 out of 3 assignments used, quality = 0.99: QG2 ILE 61 + HG2 ARG 66 OK 99 99 100 100 3.0-4.0 9713/1.8=81, 9624/3.8=49...(27) QD2 LEU 55 - HG2 ARG 66 far 10 100 10 - 5.1-6.5 HB2 LYS 58 - HG2 ARG 66 far 0 90 0 - 7.1-10.6 Violated in 1 structures by 0.00 A. Peak 9712 from cnoeabs.peaks (0.43, 1.13, 28.16 ppm; 3.40 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 55 + HG3 ARG 66 OK 100 100 100 100 3.0-4.0 9710/1.8=33, 8349=33...(49) QD1 LEU 70 + HG3 ARG 66 OK 76 100 80 95 1.9-5.5 9710/1.8=33...(25) Violated in 1 structures by 0.01 A. Peak 9713 from cnoeabs.peaks (0.33, 1.13, 28.16 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.99: QG2 ILE 61 + HG3 ARG 66 OK 99 99 100 100 1.9-4.8 9711/1.8=68, 8369=57...(33) QD2 LEU 55 - HG3 ARG 66 poor 20 100 20 - 4.4-6.4 QG2 VAL 76 - HD3 LYS 98 far 0 30 0 - 5.3-7.4 HB2 LYS 58 - HG3 ARG 66 far 0 90 0 - 7.7-11.0 Violated in 14 structures by 0.48 A. Peak 9714 from cnoeabs.peaks (0.76, 2.79, 42.68 ppm; 4.36 A): 3 out of 6 assignments used, quality = 1.00: HB3 LEU 55 + HD2 ARG 66 OK 100 100 100 100 2.7-4.5 11165/2.8=36...(55) QD1 ILE 67 + HD2 ARG 66 OK 62 63 100 98 2.0-4.7 11166/2.8=55...(20) QG2 VAL 69 + HD2 ARG 66 OK 26 96 35 78 5.4-6.5 8455/5.3=29...(14) HG2 LYS 52 - HD2 ARG 66 far 4 79 5 - 5.8-9.4 QD2 LEU 36 - HD2 ARG 66 far 0 84 0 - 6.4-8.3 QD1 ILE 23 - HD2 ARG 66 far 0 99 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 9715 from cnoeabs.peaks (0.42, 2.79, 42.68 ppm; 4.14 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 55 + HD2 ARG 66 OK 98 99 100 100 3.7-4.9 9712/2.8=43, 9718/1.8=37...(50) QD1 LEU 70 + HD2 ARG 66 OK 93 100 95 98 2.8-5.7 9710/2.8=36, 9718/1.8=36...(27) Violated in 4 structures by 0.04 A. Peak 9716 from cnoeabs.peaks (0.33, 2.79, 42.68 ppm; 4.68 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 61 + HD2 ARG 66 OK 99 99 100 100 2.2-5.0 9713/2.8=83, 9711/2.8=79...(29) QD2 LEU 55 + HD2 ARG 66 OK 75 100 75 100 4.7-6.5 2.1/9715=44, 9719/1.8=41...(44) HB2 LYS 58 - HD2 ARG 66 far 0 90 0 - 6.4-10.3 Violated in 1 structures by 0.00 A. Peak 9717 from cnoeabs.peaks (0.78, 2.90, 42.68 ppm; 4.43 A): 3 out of 6 assignments used, quality = 1.00: HB3 LEU 55 + HD3 ARG 66 OK 97 97 100 100 2.0-3.0 11165/2.8=42...(57) QD1 ILE 67 + HD3 ARG 66 OK 94 94 100 100 3.5-5.7 11166/2.8=83...(20) QG2 VAL 69 + HD3 ARG 66 OK 74 100 90 83 4.5-6.4 8455/5.3=31...(14) QD2 LEU 36 - HD3 ARG 66 poor 20 100 20 - 5.5-7.2 HG2 LYS 52 - HD3 ARG 66 far 5 99 5 - 5.6-8.9 QD1 ILE 23 - HD3 ARG 66 far 0 79 0 - 9.0-11.7 Violated in 0 structures by 0.00 A. Peak 9718 from cnoeabs.peaks (0.43, 2.90, 42.68 ppm; 4.17 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 55 + HD3 ARG 66 OK 100 100 100 100 2.4-4.4 9712/2.8=43, 9715/1.8=38...(50) QD1 LEU 70 + HD3 ARG 66 OK 97 99 100 98 2.6-5.5 9715/1.8=36, 9710/2.8=35...(26) Violated in 0 structures by 0.00 A. Peak 9719 from cnoeabs.peaks (0.33, 2.90, 42.68 ppm; 4.55 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 55 + HD3 ARG 66 OK 100 100 100 100 4.0-5.5 2.1/9718=42, 2.1/2082=34...(44) QG2 ILE 61 + HD3 ARG 66 OK 100 100 100 100 1.9-4.4 9713/2.8=80, 9711/2.8=76...(27) HB2 LYS 58 - HD3 ARG 66 far 5 94 5 - 5.5-9.3 Violated in 0 structures by 0.00 A. Peak 9720 from cnoeabs.peaks (1.91, 2.90, 42.68 ppm; 4.63 A): 2 out of 3 assignments used, quality = 1.00: HB2 GLU 56 + HD3 ARG 66 OK 99 100 100 100 2.9-5.7 3.0/9522=73, 3.0/9526=68...(13) HG3 GLU 56 + HD3 ARG 66 OK 99 99 100 100 2.1-4.4 1.8/9522=90, 9524=86...(10) HB3 GLU 63 - HD3 ARG 66 far 3 65 5 - 6.0-7.8 Violated in 0 structures by 0.00 A. Peak 9721 from cnoeabs.peaks (2.37, 2.90, 42.68 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.98: HG2 GLU 56 + HD3 ARG 66 OK 98 98 100 100 2.0-4.8 9522=98, 1.8/9524=79...(12) HG2 GLU 54 - HD3 ARG 66 far 0 85 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 9723 from cnoeabs.peaks (2.36, 2.79, 42.68 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.87: HG2 GLU 56 + HD2 ARG 66 OK 87 87 100 100 2.6-5.0 9522/1.8=84, 1.8/9523=74...(13) HG2 GLU 54 - HD2 ARG 66 far 0 97 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 9724 from cnoeabs.peaks (1.90, 2.79, 42.68 ppm; 4.99 A): 2 out of 2 assignments used, quality = 1.00: HG3 GLU 56 + HD2 ARG 66 OK 100 100 100 100 2.0-5.4 9523=88, 9524/1.8=83...(11) HB2 GLU 56 + HD2 ARG 66 OK 97 97 100 100 2.9-6.1 3.0/9525=80, 3.0/9723=65...(14) Violated in 2 structures by 0.00 A. Peak 9726 from cnoeabs.peaks (3.55, 2.79, 42.68 ppm; 5.00 A): 2 out of 4 assignments used, quality = 1.00: HA GLU 56 + HD2 ARG 66 OK 100 100 100 100 2.7-5.0 9525=100, 9526/1.8=93...(17) HA ILE 67 + HD2 ARG 66 OK 98 99 100 99 4.2-6.4 ~6876=46, ~2060=44...(17) HB3 TRP 60 - HD2 ARG 66 far 0 87 0 - 9.7-13.0 HA TRP 48 - HD2 ARG 66 far 0 79 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 9727 from cnoeabs.peaks (3.56, 2.90, 42.68 ppm; 5.13 A): 2 out of 4 assignments used, quality = 1.00: HA GLU 56 + HD3 ARG 66 OK 99 99 100 100 2.6-4.1 9526=96, 9525/1.8=95...(18) HA ILE 67 + HD3 ARG 66 OK 74 99 75 100 4.8-7.4 ~6876=48, ~2060=46...(17) HA TRP 48 - HD3 ARG 66 far 0 84 0 - 9.2-12.5 HB3 TRP 60 - HD3 ARG 66 far 0 91 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 9729 from cnoeabs.peaks (6.88, 1.59, 29.68 ppm; 4.92 A): 2 out of 8 assignments used, quality = 0.99: H ASP 65 + HB2 ARG 66 OK 97 100 100 97 5.1-6.3 6848/2033=88...(5) H TRP 60 + HB3 LYS 58 OK 61 64 100 96 2.5-3.7 10752/3.0=54...(10) HZ PHE 104 - HG13 ILE 77 far 0 59 0 - 7.0-12.0 HH2 TRP 80 - HG13 ILE 77 far 0 76 0 - 7.8-11.3 H TRP 60 - HB2 ARG 66 far 0 100 0 - 8.4-10.6 H LEU 17 - HG13 ILE 77 far 0 41 0 - 8.9-10.6 H ASP 65 - HB3 LYS 58 far 0 64 0 - 9.4-10.9 QD PHE 41 - HG13 ILE 77 far 0 70 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 9731 from cnoeabs.peaks (7.83, 1.81, 37.34 ppm; 5.17 A): 2 out of 2 assignments used, quality = 1.00: H ARG 66 + HB ILE 67 OK 100 100 100 100 4.5-4.8 6865/6881=95...(13) HD22 ASN 71 + HB ILE 67 OK 63 63 100 100 4.2-4.8 ~8437=86, ~8472=86...(10) Violated in 0 structures by 0.00 A. Peak 9732 from cnoeabs.peaks (8.18, 0.90, 17.00 ppm; 4.97 A): 1 out of 2 assignments used, quality = 1.00: H LEU 70 + QG2 ILE 67 OK 100 100 100 100 3.9-4.7 6938/2109=88...(19) H PHE 10 - QG2 ILE 67 far 0 100 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 9734 from cnoeabs.peaks (7.82, 0.80, 12.36 ppm; 4.37 A): 2 out of 3 assignments used, quality = 0.99: H ARG 66 + QD1 ILE 67 OK 98 98 100 100 3.4-5.3 6865/2132=75...(23) HD22 ASN 71 + QD1 ILE 67 OK 50 77 65 100 4.8-6.0 1.7/9735=67...(11) HE22 GLN 49 - QD1 ILE 67 far 0 98 0 - 7.4-11.5 Violated in 10 structures by 0.06 A. Peak 9735 from cnoeabs.peaks (6.80, 0.80, 12.36 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.50: HD21 ASN 71 + QD1 ILE 67 OK 50 100 50 100 5.2-6.6 8437/2135=98, ~8440=61...(11) Violated in 20 structures by 1.34 A. Peak 9737 from cnoeabs.peaks (7.81, 1.60, 28.69 ppm; 4.48 A): 1 out of 7 assignments used, quality = 0.85: H ARG 66 + HG13 ILE 67 OK 85 85 100 100 3.7-4.1 6865/2124=68...(22) HD22 ASN 71 - HG13 ILE 67 far 0 95 0 - 6.4-6.9 HE22 GLN 49 - HB2 GLN 50 far 0 62 0 - 6.8-8.6 H THR 37 - HD2 LYS 58 far 0 80 0 - 7.7-9.3 H ARG 66 - HD2 LYS 58 far 0 66 0 - 8.4-11.3 H THR 37 - HB2 GLN 50 far 0 78 0 - 8.5-10.9 H GLN 72 - HG13 ILE 67 far 0 59 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 9741 from cnoeabs.peaks (8.94, 3.56, 64.10 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: H ASN 71 + HA ILE 67 OK 100 100 100 100 3.9-4.5 6955=100, 6959/6938=73...(11) Violated in 1 structures by 0.00 A. Peak 9742 from cnoeabs.peaks (8.94, 0.90, 17.00 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: H ASN 71 + QG2 ILE 67 OK 100 100 100 100 3.5-4.0 6955/2109=60...(16) Violated in 0 structures by 0.00 A. Peak 9744 from cnoeabs.peaks (3.00, 1.81, 37.34 ppm; 4.65 A): 2 out of 2 assignments used, quality = 1.00: HB3 ASN 68 + HB ILE 67 OK 99 99 100 100 4.4-5.8 3.8/6895=76, ~8436=49...(11) HB2 ASN 68 + HB ILE 67 OK 99 99 100 99 4.7-5.2 3.8/6895=76, ~8436=49...(11) Violated in 2 structures by 0.01 A. Peak 9745 from cnoeabs.peaks (2.17, 1.81, 37.34 ppm; 4.75 A): 2 out of 2 assignments used, quality = 1.00: HG3 GLU 63 + HB ILE 67 OK 100 100 100 100 4.3-6.1 1.8/8399=62...(32) HG2 GLU 63 + HB ILE 67 OK 100 100 100 100 3.6-4.9 8400/9757=64, 8399=62...(32) Violated in 0 structures by 0.00 A. Peak 9746 from cnoeabs.peaks (3.12, 0.90, 17.00 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.98: HB3 ASN 71 + QG2 ILE 67 OK 98 99 100 100 3.1-5.1 9856=85, 1.8/9855=80...(12) HA LYS 52 - QG2 ILE 67 far 0 77 0 - 6.7-8.0 Violated in 14 structures by 0.14 A. Peak 9747 from cnoeabs.peaks (2.17, 0.90, 17.00 ppm; 4.23 A): 2 out of 2 assignments used, quality = 1.00: HG2 GLU 63 + QG2 ILE 67 OK 100 100 100 100 3.8-4.9 8399/2.1=55...(31) HG3 GLU 63 + QG2 ILE 67 OK 100 100 100 100 4.3-5.4 8394=49, 8433/2135=47...(31) Violated in 2 structures by 0.01 A. Peak 9748 from cnoeabs.peaks (2.17, 1.25, 28.69 ppm; 3.67 A): 2 out of 2 assignments used, quality = 1.00: HG2 GLU 63 + HG12 ILE 67 OK 100 100 100 100 2.0-4.3 8397=49, 8433/2.1=45...(31) HG3 GLU 63 + HG12 ILE 67 OK 100 100 100 100 2.3-4.2 8397=49, 8433/2.1=44...(31) Violated in 0 structures by 0.00 A. Peak 9749 from cnoeabs.peaks (2.17, 1.60, 28.69 ppm; 3.48 A): 2 out of 5 assignments used, quality = 1.00: HG2 GLU 63 + HG13 ILE 67 OK 100 100 100 100 2.1-3.9 8398=50, 8433/2.1=42...(31) HG3 GLU 63 + HG13 ILE 67 OK 100 100 100 100 2.4-3.8 8398=50, 8433/2.1=42...(31) HB3 GLU 54 - HD2 LYS 58 far 6 61 10 - 4.7-8.3 HB3 GLU 54 - HB2 GLN 50 lone 2 59 35 10 4.5-7.1 10885/9385=5, 8336/9385=4 HG3 GLN 27 - HD2 LYS 58 far 0 79 0 - 7.4-10.6 Violated in 0 structures by 0.00 A. Peak 9750 from cnoeabs.peaks (3.67, 0.80, 12.36 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 63 + QD1 ILE 67 OK 100 100 100 100 3.0-4.2 3.0/10469=59, 9663=46...(24) Violated in 2 structures by 0.02 A. Peak 9753 from cnoeabs.peaks (0.43, 0.90, 17.00 ppm; 4.60 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 70 + QG2 ILE 67 OK 99 99 100 100 2.7-4.2 9754/2112=62...(29) QD1 LEU 55 + QG2 ILE 67 OK 62 100 70 88 5.7-6.4 8429/2135=32...(11) Violated in 0 structures by 0.00 A. Peak 9754 from cnoeabs.peaks (0.42, 1.25, 28.69 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 70 + HG12 ILE 67 OK 99 100 100 100 3.9-5.3 8429/2.1=57...(19) QD1 LEU 55 - HG12 ILE 67 far 0 96 0 - 6.2-7.5 Violated in 14 structures by 0.25 A. Peak 9755 from cnoeabs.peaks (0.41, 1.60, 28.69 ppm; 4.65 A): 3 out of 6 assignments used, quality = 0.99: QD1 LEU 70 + HG13 ILE 67 OK 97 97 100 100 3.8-4.9 9754/1.8=83, 8429/2.1=58...(24) QD1 LEU 55 + HG13 ILE 67 OK 50 88 65 88 5.3-6.6 8429/2.1=37...(11) QD1 LEU 55 + HD2 LYS 58 OK 36 69 55 97 5.3-8.3 ~9499=37, 9511/9396=31...(21) QD1 LEU 55 - HB2 GLN 50 far 0 66 0 - 7.5-8.9 QD1 LEU 70 - HB2 GLN 50 far 0 76 0 - 8.2-9.3 QD1 LEU 70 - HD2 LYS 58 far 0 78 0 - 8.7-11.1 Violated in 1 structures by 0.00 A. Peak 9756 from cnoeabs.peaks (1.93, 1.25, 28.69 ppm; 4.56 A): 2 out of 5 assignments used, quality = 1.00: HB3 GLU 63 + HG12 ILE 67 OK 99 99 100 100 4.2-5.9 ~10469=62, ~9750=47...(22) HB3 LEU 70 + HG12 ILE 67 OK 91 96 95 100 4.8-6.1 2098/2117=69...(19) HG3 GLU 56 - HG12 ILE 67 far 0 68 0 - 6.9-10.5 HB2 GLU 56 - HG12 ILE 67 far 0 92 0 - 8.2-11.2 HB VAL 69 - HG12 ILE 67 far 0 61 0 - 9.9-10.5 Violated in 4 structures by 0.01 A. Peak 9757 from cnoeabs.peaks (1.37, 1.81, 37.34 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 64 + HB ILE 67 OK 100 100 100 100 3.9-4.3 8406=94, 2.1/1998=89...(22) HB3 LYS 52 - HB ILE 67 far 0 87 0 - 7.8-11.4 Violated in 12 structures by 0.06 A. Peak 9758 from cnoeabs.peaks (1.42, 3.56, 64.10 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: HG LEU 70 + HA ILE 67 OK 100 100 100 100 2.0-4.1 2.9/2098=75...(18) HB3 LYS 52 - HA ILE 67 poor 16 81 35 57 4.8-8.6 10431/9827=20...(7) Violated in 0 structures by 0.00 A. Peak 9763 from cnoeabs.peaks (0.90, 4.51, 56.73 ppm; 3.42 A): 3 out of 6 assignments used, quality = 1.00: QG2 ILE 67 + HA ASN 68 OK 100 100 100 100 3.3-3.8 8436=70, 2115/3.0=51...(24) QG1 VAL 69 + HA ASN 68 OK 93 100 95 98 4.7-4.9 2188/3.6=53, 6896/3.0=28...(17) QG1 VAL 69 + HA ASP 65 OK 22 39 85 67 4.1-5.2 9801=19, 2188/6920=16...(13) QG2 ILE 67 - HA ASP 65 far 0 40 0 - 6.2-6.7 QG1 VAL 103 - HA ASN 68 far 0 82 0 - 9.9-12.8 QG2 VAL 103 - HA ASN 68 far 0 100 0 - 10.0-10.8 Violated in 11 structures by 0.03 A. Peak 9764 from cnoeabs.peaks (0.80, 4.51, 56.73 ppm; 4.43 A): 2 out of 12 assignments used, quality = 1.00: QD1 ILE 67 + HA ASN 68 OK 100 100 100 100 5.6-5.9 2135/8436=79...(20) QG2 VAL 69 + HA ASN 68 OK 87 87 100 100 5.0-5.4 8444/3.0=65, 2182/3.6=64...(17) QG2 VAL 69 - HA ASP 65 poor 15 30 50 - 5.3-6.9 QD1 ILE 67 - HA ASP 65 poor 10 40 25 - 5.9-7.2 QG2 VAL 6 - HA ASP 65 far 1 21 5 - 5.8-11.7 QD2 LEU 36 - HA ASP 65 far 0 37 0 - 6.8-7.8 QG2 VAL 102 - HA ASN 68 far 0 65 0 - 7.2-8.5 HB3 LEU 55 - HA ASP 65 far 0 22 0 - 7.4-8.7 QG2 ILE 28 - HA ASP 65 far 0 32 0 - 8.2-9.3 QD2 LEU 36 - HA ASN 68 far 0 98 0 - 9.3-10.6 HB3 LEU 55 - HA ASN 68 far 0 70 0 - 9.8-10.7 QD1 ILE 11 - HA ASN 68 far 0 63 0 - 9.9-11.2 Violated in 20 structures by 0.41 A. Peak 9768 from cnoeabs.peaks (1.81, 3.00, 38.47 ppm; 4.73 A): 2 out of 2 assignments used, quality = 1.00: HB ILE 67 + HB3 ASN 68 OK 100 100 100 100 4.4-5.8 6895/3.8=78, ~8436=51...(11) HB ILE 67 + HB2 ASN 68 OK 100 100 100 100 4.7-5.2 6895/3.8=78, ~8436=51...(11) Violated in 1 structures by 0.00 A. Peak 9776 from cnoeabs.peaks (3.86, 3.00, 38.47 ppm; 4.72 A): 2 out of 4 assignments used, quality = 1.00: HA VAL 69 + HB3 ASN 68 OK 100 100 100 100 4.0-4.9 2183/8444=74...(18) HA VAL 69 + HB2 ASN 68 OK 100 100 100 100 4.0-5.5 ~8444=50, 3.0/6927=46...(20) HA ILE 61 - HB3 ASN 68 far 0 68 0 - 9.7-12.2 HA ILE 61 - HB2 ASN 68 far 0 68 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 9779 from cnoeabs.peaks (6.92, 3.00, 38.47 ppm; 4.55 A): 2 out of 2 assignments used, quality = 0.59: H ASP 65 + HB3 ASN 68 OK 48 65 85 85 4.9-8.1 4.0/8445=38, 3.0/2010=29...(8) H ASP 65 + HB2 ASN 68 OK 22 65 40 82 5.3-6.9 3.0/2009=27, ~2158=20...(10) Violated in 20 structures by 0.55 A. Peak 9783 from cnoeabs.peaks (7.81, 3.00, 38.47 ppm; 3.97 A): 2 out of 4 assignments used, quality = 0.89: H ARG 66 + HB3 ASN 68 OK 70 94 85 88 4.8-7.5 6891/3.8=45...(9) HD22 ASN 71 + HB2 ASN 68 OK 62 87 80 90 4.9-6.3 9849/3.0=47, ~9848=36...(9) H ARG 66 - HB2 ASN 68 far 5 94 5 - 5.1-6.7 HD22 ASN 71 - HB3 ASN 68 far 4 87 5 - 5.4-6.3 Violated in 20 structures by 0.76 A. Peak 9786 from cnoeabs.peaks (8.17, 3.00, 38.47 ppm; 4.58 A): 3 out of 4 assignments used, quality = 1.00: H LEU 70 + HB3 ASN 68 OK 100 100 100 100 4.8-5.4 6941/4.4=66...(11) H LEU 70 + HB2 ASN 68 OK 99 100 100 99 4.6-5.8 6941/4.4=66, 6939/3.8=59...(12) H PHE 10 + HB3 ASN 68 OK 23 100 60 39 5.4-6.9 2193/9804=18...(3) H PHE 10 - HB2 ASN 68 far 15 100 15 - 5.3-7.4 Violated in 0 structures by 0.00 A. Peak 9789 from cnoeabs.peaks (8.39, 3.86, 65.82 ppm; 4.39 A): 1 out of 2 assignments used, quality = 0.99: H ALA 73 + HA VAL 69 OK 99 99 100 100 4.0-4.2 7022=99, 7003/6987=77...(17) H VAL 103 - HA VAL 69 far 0 96 0 - 6.8-7.6 Violated in 0 structures by 0.00 A. Peak 9790 from cnoeabs.peaks (8.94, 3.86, 65.82 ppm; 5.18 A): 2 out of 3 assignments used, quality = 1.00: H ASN 71 + HA VAL 69 OK 100 100 100 100 4.0-4.3 6990/6987=90...(9) H ILE 11 + HA VAL 69 OK 66 81 100 82 5.6-6.4 8461/2183=36...(8) H ALA 24 - HA VAL 69 far 0 92 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 9791 from cnoeabs.peaks (7.06, 3.86, 65.82 ppm; 4.14 A): 2 out of 5 assignments used, quality = 1.00: HE22 GLN 72 + HA VAL 69 OK 100 100 100 100 1.9-3.9 9876=100, 1.7/9874=70...(18) HD21 ASN 68 + HA VAL 69 OK 84 100 85 99 3.0-7.7 9784/9874=46...(18) QD PHE 10 - HA VAL 69 far 0 93 0 - 6.7-7.4 QE PHE 99 - HA VAL 69 far 0 98 0 - 8.8-10.7 QE PHE 40 - HA VAL 69 far 0 100 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 9793 from cnoeabs.peaks (7.05, 0.78, 22.09 ppm; 3.78 A): 2 out of 7 assignments used, quality = 1.00: QD PHE 10 + QG2 VAL 69 OK 97 99 100 99 4.2-5.1 2.5/9806=54, 8459/2.1=42...(21) HD21 ASN 68 + QG2 VAL 69 OK 84 100 85 99 4.5-7.3 1.7/9773=45, 3.5/8444=45...(17) HE22 GLN 72 - QG2 VAL 69 far 5 100 5 - 4.4-6.0 QE PHE 40 - QG2 VAL 69 far 0 98 0 - 5.5-6.9 HZ PHE 40 - QG2 VAL 69 far 0 65 0 - 7.1-8.7 HH2 TRP 48 - QG2 VAL 69 far 0 88 0 - 7.3-8.5 QE PHE 99 - QG2 VAL 69 far 0 100 0 - 9.7-11.0 Violated in 20 structures by 0.46 A. Peak 9796 from cnoeabs.peaks (8.96, 0.89, 22.09 ppm; 3.78 A): 3 out of 3 assignments used, quality = 1.00: H ILE 11 + QG1 VAL 69 OK 97 99 100 98 2.8-3.6 6081/9803=62...(12) H ASN 71 + QG1 VAL 69 OK 85 92 95 97 4.9-5.3 6957/2188=47...(12) H ASP 26 + QG1 VAL 69 OK 30 57 100 53 3.7-4.5 144/8718=17...(8) Violated in 0 structures by 0.00 A. Peak 9798 from cnoeabs.peaks (6.96, 0.89, 22.09 ppm; 3.79 A): 1 out of 4 assignments used, quality = 0.99: HE21 GLN 72 + QG1 VAL 69 OK 99 100 100 99 3.8-4.5 1.7/9870=62, 8460/2.1=55...(12) H ALA 57 - QG1 VAL 69 far 0 91 0 - 9.2-9.9 H ILE 61 - QG1 VAL 69 far 0 96 0 - 9.3-9.9 HD2 HIS 7 - QG1 VAL 69 far 0 100 0 - 9.8-13.6 Violated in 19 structures by 0.60 A. Peak 9799 from cnoeabs.peaks (3.94, 0.78, 22.09 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 70 + QG2 VAL 69 OK 100 100 100 100 2.9-3.3 3.0/2187=62...(23) Violated in 0 structures by 0.00 A. Peak 9800 from cnoeabs.peaks (4.55, 0.78, 22.09 ppm; 4.51 A): 2 out of 4 assignments used, quality = 0.88: HA ILE 11 + QG2 VAL 69 OK 77 95 100 81 5.2-5.8 3.0/8461=30, 9801/2.1=23...(10) HA ASP 65 + QG2 VAL 69 OK 51 100 55 92 5.3-6.9 6920/2182=39...(16) HB THR 37 - QG2 VAL 69 far 0 59 0 - 6.9-7.9 HA TYR 39 - QG2 VAL 69 far 0 79 0 - 8.6-9.5 Violated in 20 structures by 0.56 A. Peak 9801 from cnoeabs.peaks (4.54, 0.89, 22.09 ppm; 3.95 A): 3 out of 4 assignments used, quality = 0.99: HA ASP 65 + QG1 VAL 69 OK 90 100 100 90 4.1-5.2 6920/2188=35, 8852=25...(13) HA ASN 68 + QG1 VAL 69 OK 73 73 100 100 4.7-4.9 3.6/2188=69, 3.0/6896=35...(17) HA ILE 11 + QG1 VAL 69 OK 63 79 100 80 2.7-3.7 9800/2.1=33, 3.0/9796=29...(10) HA TYR 39 - QG1 VAL 69 far 0 95 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 9802 from cnoeabs.peaks (5.31, 0.78, 22.09 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.92: HA PHE 10 + QG2 VAL 69 OK 92 97 95 100 5.9-6.6 9803/2.1=89, 3.0/9806=78...(14) HA ASP 26 - QG2 VAL 69 far 0 100 0 - 6.9-7.6 Violated in 20 structures by 1.28 A. Peak 9803 from cnoeabs.peaks (5.32, 0.89, 22.09 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.99: HA PHE 10 + QG1 VAL 69 OK 99 100 100 99 3.9-4.5 3.0/8453=59, 3.0/8718=57...(15) HA ASP 26 - QG1 VAL 69 far 0 99 0 - 5.9-6.6 Violated in 20 structures by 0.49 A. Peak 9804 from cnoeabs.peaks (2.99, 0.89, 22.09 ppm; 3.59 A): 2 out of 3 assignments used, quality = 1.00: HB3 ASN 68 + QG1 VAL 69 OK 97 98 100 99 3.3-4.1 8444/2.1=54, 4.4/2188=44...(18) HB2 ASN 68 + QG1 VAL 69 OK 97 98 100 99 2.8-4.8 4.4/2188=44, ~8444=37...(17) HE3 LYS 58 - QG1 VAL 69 far 0 98 0 - 7.3-9.5 Violated in 0 structures by 0.00 A. Peak 9805 from cnoeabs.peaks (3.00, 0.78, 22.09 ppm; 4.50 A): 2 out of 3 assignments used, quality = 1.00: HB3 ASN 68 + QG2 VAL 69 OK 100 100 100 100 4.5-5.7 8444=98, 4.4/2182=63...(20) HB2 ASN 68 + QG2 VAL 69 OK 95 100 95 100 4.4-6.2 1.8/8444=85, 4.4/2182=63...(19) HE3 LYS 58 - QG2 VAL 69 far 0 100 0 - 7.3-9.5 Violated in 12 structures by 0.06 A. Peak 9806 from cnoeabs.peaks (2.81, 0.78, 22.09 ppm; 4.24 A): 1 out of 4 assignments used, quality = 0.99: HB2 PHE 10 + QG2 VAL 69 OK 99 99 100 100 4.1-4.9 8453/2.1=89, ~8718=60...(22) HD2 ARG 66 - QG2 VAL 69 poor 19 95 20 - 5.4-6.5 HE3 LYS 52 - QG2 VAL 69 far 0 99 0 - 5.9-8.2 HB2 TRP 48 - QG2 VAL 69 far 0 81 0 - 7.2-8.5 Violated in 16 structures by 0.20 A. Peak 9807 from cnoeabs.peaks (2.65, 0.78, 22.09 ppm; 4.24 A): 2 out of 4 assignments used, quality = 1.00: HB3 PHE 10 + QG2 VAL 69 OK 99 99 100 100 3.8-4.5 8718/2.1=86, 1.8/9806=77...(21) HG3 GLN 72 + QG2 VAL 69 OK 95 95 100 100 4.3-5.7 9873/2183=60...(16) HB3 ASP 65 - QG2 VAL 69 far 0 100 0 - 6.3-7.7 HB2 PHE 40 - QG2 VAL 69 far 0 98 0 - 8.2-9.3 Violated in 1 structures by 0.00 A. Peak 9809 from cnoeabs.peaks (3.00, 3.86, 65.82 ppm; 4.98 A): 2 out of 2 assignments used, quality = 1.00: HB3 ASN 68 + HA VAL 69 OK 99 99 100 100 4.0-4.9 8444/2183=79, 9776=50...(18) HB2 ASN 68 + HA VAL 69 OK 99 99 100 100 4.0-5.5 ~8444=56, 9776=50...(20) Violated in 0 structures by 0.00 A. Peak 9811 from cnoeabs.peaks (0.62, 3.86, 65.82 ppm; 5.82 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 12 + HA VAL 69 OK 100 100 100 100 3.6-4.1 8488/7022=94...(24) QD1 ILE 77 - HA VAL 69 far 0 61 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 9813 from cnoeabs.peaks (1.42, 0.78, 22.09 ppm; 4.49 A): 2 out of 7 assignments used, quality = 1.00: HG LEU 70 + QG2 VAL 69 OK 100 100 100 100 1.9-2.4 2.1/8577=88...(23) HB3 LYS 52 + QG2 VAL 69 OK 30 81 45 83 4.2-7.1 9411/8577=36...(13) HB2 LEU 36 - QG2 VAL 69 far 0 68 0 - 6.1-7.7 HG13 ILE 11 - QG2 VAL 69 far 0 100 0 - 6.7-7.5 QB ALA 47 - QG2 VAL 69 far 0 100 0 - 6.8-7.6 QB ALA 57 - QG2 VAL 69 far 0 94 0 - 8.2-8.5 HB ILE 77 - QG2 VAL 69 far 0 61 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 9814 from cnoeabs.peaks (1.88, 0.89, 22.09 ppm; 3.72 A): 1 out of 5 assignments used, quality = 0.98: HB3 LEU 12 + QG1 VAL 69 OK 98 99 100 99 4.0-4.9 10840=79, 1.8/10839=56...(17) HB VAL 103 - QG1 VAL 69 far 0 100 0 - 7.1-9.0 HG3 GLU 56 - QG1 VAL 69 far 0 90 0 - 8.2-9.5 HB VAL 76 - QG1 VAL 69 far 0 81 0 - 8.9-9.9 HB2 GLU 56 - QG1 VAL 69 far 0 63 0 - 9.2-10.6 Violated in 20 structures by 0.65 A. Peak 9819 from cnoeabs.peaks (-0.14, 1.97, 31.29 ppm; 5.42 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 70 + HB VAL 69 OK 100 100 100 100 3.7-5.1 8577/2.1=99...(24) QD2 LEU 70 - HB3 GLN 27 far 0 78 0 - 9.7-11.8 QD2 LEU 70 - HB2 GLN 27 far 0 79 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 9820 from cnoeabs.peaks (-0.14, 0.89, 22.09 ppm; 5.15 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 70 + QG1 VAL 69 OK 100 100 100 100 4.0-5.3 8577/2.1=98, 6950/4.2=76...(19) Violated in 7 structures by 0.03 A. Peak 9821 from cnoeabs.peaks (0.78, 3.95, 57.67 ppm; 4.08 A): 3 out of 7 assignments used, quality = 1.00: QG2 VAL 69 + HA LEU 70 OK 100 100 100 100 2.9-3.3 9799=100, 2187/3.0=71...(23) QD1 ILE 23 + HA LEU 70 OK 76 81 100 94 4.5-5.0 8057/2327=55...(9) HG2 LYS 52 + HA LEU 70 OK 41 99 50 84 5.0-7.8 9413/2231=51...(9) QD1 ILE 67 - HA LEU 70 far 0 93 0 - 5.7-8.2 QG2 ILE 23 - HA LEU 70 far 0 91 0 - 6.6-7.1 HB3 LEU 55 - HA LEU 70 far 0 98 0 - 7.8-9.1 QD2 LEU 36 - HA LEU 70 far 0 99 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 9822 from cnoeabs.peaks (0.89, 3.95, 57.67 ppm; 4.40 A): 3 out of 6 assignments used, quality = 1.00: QG1 VAL 69 + HA LEU 70 OK 100 100 100 100 5.2-5.4 2.1/9799=87...(17) QG2 ILE 67 + HA LEU 70 OK 83 99 85 100 5.2-6.0 9742/3.6=56, 9732/3.0=53...(20) QD1 LEU 51 + HA LEU 70 OK 62 73 90 93 3.4-6.6 2.1/8466=81...(10) QG2 VAL 103 - HA LEU 70 far 0 100 0 - 8.9-11.2 QG2 ILE 11 - HA LEU 70 far 0 61 0 - 9.0-9.7 QG1 VAL 103 - HA LEU 70 far 0 94 0 - 9.2-12.0 Violated in 10 structures by 0.06 A. Peak 9823 from cnoeabs.peaks (0.77, -0.14, 20.06 ppm; 3.35 A): 4 out of 8 assignments used, quality = 1.00: QG2 VAL 69 + QD2 LEU 70 OK 100 100 100 100 1.8-3.1 8577=71, 11169/9410=61...(38) HG2 LYS 52 + QD2 LEU 70 OK 93 93 100 100 1.9-4.0 10432/2.1=47...(35) QD1 ILE 23 + QD2 LEU 70 OK 86 92 100 94 3.9-4.6 8935=45, 8057/8496=36...(16) QD1 ILE 67 + QD2 LEU 70 OK 63 82 80 96 3.8-6.9 8429/2.1=32, ~9754=27...(29) HB3 LEU 55 - QD2 LEU 70 poor 20 100 20 - 4.5-6.1 QD2 LEU 36 - QD2 LEU 70 far 0 96 0 - 6.0-7.0 QG2 ILE 23 - QD2 LEU 70 far 0 79 0 - 6.1-6.8 QD1 ILE 11 - QD2 LEU 70 far 0 99 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 9826 from cnoeabs.peaks (3.45, -0.14, 20.06 ppm; 4.26 A): 3 out of 3 assignments used, quality = 1.00: HA ARG 66 + QD2 LEU 70 OK 98 99 100 99 4.4-5.6 8454/9820=43...(24) HA GLN 49 + QD2 LEU 70 OK 94 99 100 95 3.7-4.7 1356/9411=38...(13) HA LEU 51 + QD2 LEU 70 OK 88 88 100 100 4.0-5.0 3.9/9410=67, 3.6/8327=66...(15) Violated in 0 structures by 0.00 A. Peak 9827 from cnoeabs.peaks (3.56, 0.42, 25.38 ppm; 3.55 A): 2 out of 9 assignments used, quality = 1.00: HA ILE 67 + QD1 LEU 70 OK 99 100 100 100 1.9-2.6 8426=62, 2098/3.1=52...(21) HA ILE 67 + QD1 LEU 55 OK 53 84 70 90 4.4-5.4 8426=37, 6938/6951=24...(17) HA TRP 48 - QD1 LEU 70 far 0 87 0 - 5.5-6.4 HA GLU 56 - QD1 LEU 55 far 0 81 0 - 5.5-5.8 HA GLU 56 - QD1 LEU 70 far 0 98 0 - 5.8-6.7 HA TRP 48 - QD1 LEU 55 far 0 68 0 - 6.2-7.5 HA THR 74 - QD1 LEU 70 far 0 98 0 - 7.6-8.3 HB3 TRP 60 - QD1 LEU 55 far 0 74 0 - 9.4-10.8 HA THR 74 - QD1 LEU 55 far 0 81 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 9831 from cnoeabs.peaks (9.51, 3.95, 57.67 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 48 + HA LEU 70 OK 100 100 100 100 2.1-3.4 9341=98, 9344/2.9=72...(21) Violated in 0 structures by 0.00 A. Peak 9833 from cnoeabs.peaks (7.31, 3.95, 57.67 ppm; 4.68 A): 1 out of 1 assignment used, quality = 1.00: HZ2 TRP 48 + HA LEU 70 OK 100 100 100 100 4.0-5.2 2.8/9341=84...(13) Violated in 9 structures by 0.12 A. Peak 9834 from cnoeabs.peaks (7.32, 1.61, 40.19 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: HZ2 TRP 48 + HB2 LEU 70 OK 100 100 100 100 2.0-3.4 9332=100, 2.8/9344=78...(22) Violated in 0 structures by 0.00 A. Peak 9835 from cnoeabs.peaks (9.50, 1.61, 40.19 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 48 + HB2 LEU 70 OK 100 100 100 100 2.0-3.2 9344=99, 9343/1.8=91...(25) Violated in 0 structures by 0.00 A. Peak 9836 from cnoeabs.peaks (9.50, 1.95, 40.19 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.99: HE1 TRP 48 + HB3 LEU 70 OK 99 99 100 100 3.2-4.7 9343=98, 9344/1.8=94...(28) Violated in 1 structures by 0.02 A. Peak 9837 from cnoeabs.peaks (7.32, 1.95, 40.19 ppm; 4.42 A): 1 out of 7 assignments used, quality = 1.00: HZ2 TRP 48 + HB3 LEU 70 OK 100 100 100 100 3.0-4.8 9332/1.8=85, 2.8/9343=77...(21) QE PHE 79 - HB ILE 90 poor 16 47 35 - 2.8-12.9 HH2 TRP 16 - HB ILE 90 poor 5 23 20 - 3.9-14.3 QE PHE 104 - HB ILE 90 far 2 49 5 - 5.1-12.3 QD PHE 99 - HB ILE 90 far 2 44 5 - 5.7-15.0 HE3 TRP 80 - HB ILE 90 far 0 44 0 - 7.1-18.7 H ASN 20 - HB ILE 90 far 0 49 0 - 8.9-16.7 Violated in 2 structures by 0.02 A. Peak 9838 from cnoeabs.peaks (8.09, -0.14, 20.06 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: H LYS 52 + QD2 LEU 70 OK 100 100 100 100 1.9-3.4 8327=100, 3.0/8464=63...(30) Violated in 0 structures by 0.00 A. Peak 9839 from cnoeabs.peaks (7.70, -0.14, 20.06 ppm; 4.43 A): 2 out of 2 assignments used, quality = 1.00: H LEU 51 + QD2 LEU 70 OK 100 100 100 100 3.8-4.8 6629/9410=73...(17) H VAL 69 + QD2 LEU 70 OK 98 98 100 100 4.2-5.9 6941/6950=75...(11) Violated in 0 structures by 0.00 A. Peak 9840 from cnoeabs.peaks (7.31, -0.14, 20.06 ppm; 4.03 A): 1 out of 5 assignments used, quality = 1.00: HZ2 TRP 48 + QD2 LEU 70 OK 100 100 100 100 3.3-4.1 10480/2.1=75...(24) HZ3 TRP 42 - QD2 LEU 70 far 0 88 0 - 8.1-10.6 HE22 GLN 50 - QD2 LEU 70 far 0 61 0 - 8.7-10.2 HH2 TRP 42 - QD2 LEU 70 far 0 63 0 - 9.1-11.7 HZ PHE 10 - QD2 LEU 70 far 0 100 0 - 9.3-10.6 Violated in 8 structures by 0.02 A. Peak 9841 from cnoeabs.peaks (7.08, -0.14, 20.06 ppm; 4.79 A): 2 out of 5 assignments used, quality = 1.00: HH2 TRP 48 + QD2 LEU 70 OK 99 99 100 100 4.2-5.3 2.5/9840=86, 9331/2.1=69...(19) QE PHE 40 + QD2 LEU 70 OK 58 93 80 78 5.5-6.8 8326/9410=40...(11) HE22 GLN 72 - QD2 LEU 70 far 0 87 0 - 6.5-8.1 HD21 ASN 68 - QD2 LEU 70 far 0 77 0 - 6.5-9.5 HZ PHE 40 - QD2 LEU 70 far 0 100 0 - 6.9-8.6 Violated in 7 structures by 0.03 A. Peak 9842 from cnoeabs.peaks (6.71, -0.14, 20.06 ppm; 4.41 A): 2 out of 3 assignments used, quality = 0.99: HD1 TRP 48 + QD2 LEU 70 OK 99 99 100 100 3.1-4.1 2.6/9350=84, 9329=67...(22) HE21 GLN 49 + QD2 LEU 70 OK 25 65 45 84 5.4-6.5 8318/9415=31...(8) HD22 ASN 78 - QD2 LEU 70 far 0 71 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 9843 from cnoeabs.peaks (8.39, -0.14, 20.06 ppm; 4.10 A): 2 out of 4 assignments used, quality = 1.00: H ASP 53 + QD2 LEU 70 OK 99 99 100 99 4.2-5.3 6660/8327=65...(14) H ALA 73 + QD2 LEU 70 OK 98 98 100 100 4.9-5.3 2.9/8496=68...(13) H TRP 48 - QD2 LEU 70 poor 20 91 25 88 5.2-6.4 3.0/9328=46, 5.6/9329=27...(12) H VAL 103 - QD2 LEU 70 far 0 93 0 - 9.7-10.6 Violated in 19 structures by 0.21 A. Peak 9845 from cnoeabs.peaks (9.50, -0.14, 20.06 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 48 + QD2 LEU 70 OK 100 100 100 100 2.5-3.7 9350=100, 9346/2.1=63...(28) Violated in 0 structures by 0.00 A. Peak 9846 from cnoeabs.peaks (9.50, 0.42, 25.38 ppm; 4.58 A): 1 out of 2 assignments used, quality = 1.00: HE1 TRP 48 + QD1 LEU 70 OK 100 100 100 100 4.0-5.0 9350/2.1=94, 9346/2.1=84...(25) HE1 TRP 48 - QD1 LEU 55 far 0 85 0 - 6.2-7.9 Violated in 4 structures by 0.04 A. Peak 9853 from cnoeabs.peaks (2.61, 4.59, 55.63 ppm; 4.60 A): 2 out of 2 assignments used, quality = 0.97: HG3 GLN 72 + HA ASN 71 OK 88 93 100 94 5.0-5.3 7000/3.6=75, 9850/2.9=55...(4) HG3 GLU 75 + HA ASN 71 OK 73 84 100 87 4.7-6.0 9948/9854=51...(4) Violated in 12 structures by 0.14 A. Peak 9854 from cnoeabs.peaks (0.96, 4.59, 55.63 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.95: QG2 THR 74 + HA ASN 71 OK 95 100 100 95 4.5-4.8 2.1/2254=75...(7) QG1 VAL 76 - HA ASN 71 far 0 93 0 - 6.9-9.5 HG3 LYS 52 - HA ASN 71 far 0 92 0 - 7.8-11.3 QG1 VAL 25 - HA ASN 71 far 0 96 0 - 8.7-11.6 Violated in 20 structures by 1.03 A. Peak 9855 from cnoeabs.peaks (0.90, 2.94, 37.10 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: QG2 ILE 67 + HB2 ASN 71 OK 100 100 100 100 3.0-4.5 8437/3.5=79, 9746/1.8=77...(12) QG1 VAL 69 - HB2 ASN 71 far 15 100 15 - 5.9-6.6 Violated in 0 structures by 0.00 A. Peak 9856 from cnoeabs.peaks (0.90, 3.11, 37.10 ppm; 4.81 A): 1 out of 4 assignments used, quality = 1.00: QG2 ILE 67 + HB3 ASN 71 OK 100 100 100 100 3.1-5.1 9746=98, 9855/1.8=86...(12) QG1 VAL 69 - HB3 ASN 71 far 5 99 5 - 5.9-7.1 QG1 VAL 76 - HB3 ASN 71 far 0 61 0 - 7.3-10.1 HG3 LYS 52 - HB3 ASN 71 far 0 63 0 - 8.5-13.4 Violated in 5 structures by 0.05 A. Peak 9861 from cnoeabs.peaks (0.84, 4.18, 58.89 ppm; 4.56 A): 2 out of 7 assignments used, quality = 1.00: QG2 VAL 102 + HA GLN 72 OK 99 100 100 100 3.7-4.3 10212/9878=68...(17) QD1 LEU 12 + HA GLN 72 OK 35 100 35 100 5.8-6.5 2.1/9878=81, ~8476=48...(22) QG2 VAL 25 - HA GLN 72 far 0 100 0 - 7.9-11.1 QG2 ILE 11 - HA GLN 72 far 0 100 0 - 8.0-9.3 QD1 LEU 51 - HA GLN 72 far 0 98 0 - 8.3-10.3 QG1 VAL 103 - HA GLN 72 far 0 82 0 - 9.0-11.3 HD2 LYS 98 - HA GLN 72 far 0 88 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 9862 from cnoeabs.peaks (0.83, 1.99, 29.27 ppm; 3.77 A): 3 out of 24 assignments used, quality = 0.98: QG2 VAL 102 + HB2 GLN 72 OK 92 99 100 93 1.9-2.9 9863/1.8=39...(14) QD1 LEU 12 + HB2 GLN 72 OK 61 95 65 99 4.8-5.9 ~8476=46, 2.1/9879=40...(23) QD1 LEU 51 + HB2 GLU 54 OK 24 47 55 94 3.2-6.6 8344/3.0=50, 8346/3.0=43...(12) QG2 VAL 25 - HB2 GLU 54 poor 17 58 30 - 3.3-6.1 QD2 LEU 36 - HB2 GLU 54 poor 13 33 90 44 3.7-5.5 8257/9192=16, 9169=13...(9) HD2 LYS 98 - HG13 ILE 90 far 0 31 0 - 5.6-16.4 HD2 LYS 98 - HB2 GLU 94 far 0 56 0 - 5.9-11.7 QG2 ILE 11 - HB2 GLN 72 far 0 90 0 - 6.0-7.3 HG2 LYS 52 - HB2 GLU 54 far 0 37 0 - 6.3-8.3 QG2 ILE 23 - HB2 GLN 72 far 0 84 0 - 6.4-8.2 QG2 VAL 25 - HB2 GLN 72 far 0 94 0 - 6.7-9.9 QG2 VAL 102 - HG13 ILE 90 far 0 59 0 - 7.2-15.7 QD2 LEU 17 - HG13 ILE 90 far 0 56 0 - 7.3-14.5 QD1 LEU 12 - HB2 GLU 54 far 0 59 0 - 7.6-8.7 QD1 LEU 51 - HB2 GLN 72 far 0 81 0 - 8.0-9.5 QD1 LEU 17 - HG13 ILE 90 far 0 60 0 - 9.2-15.8 HD2 LYS 98 - HB2 GLN 72 far 0 61 0 - 9.4-11.1 QD1 ILE 67 - HB2 GLU 54 far 0 47 0 - 9.5-12.0 QG2 ILE 23 - HG13 ILE 90 far 0 45 0 - 9.5-16.3 QD1 ILE 67 - HB2 GLN 72 far 0 81 0 - 9.6-11.3 HB2 LYS 84 - HG13 ILE 90 far 0 59 0 - 9.6-16.5 QG2 VAL 102 - HB2 GLU 94 far 0 94 0 - 9.7-12.0 QG2 ILE 11 - HB2 GLU 94 far 0 83 0 - 9.9-15.8 QG2 ILE 23 - HB2 GLU 54 far 0 49 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 9863 from cnoeabs.peaks (0.85, 2.28, 29.27 ppm; 3.92 A): 2 out of 17 assignments used, quality = 0.99: QG2 VAL 102 + HB3 GLN 72 OK 98 99 100 99 1.9-3.8 10212/8476=57...(20) QG2 VAL 102 + HB2 GLU 75 OK 38 85 80 56 4.1-6.0 10211/9882=16, 10215=13...(10) QG2 VAL 102 - HB3 GLU 75 poor 12 86 30 48 4.1-6.0 10211/9882=16...(8) QD1 LEU 12 - HB3 GLN 72 far 10 100 10 - 3.8-6.3 QG2 ILE 11 - HB3 GLN 72 far 0 100 0 - 6.2-7.5 HD2 LYS 98 - HB3 GLU 75 far 0 77 0 - 6.4-9.7 QG2 VAL 25 - HB3 GLN 72 far 0 100 0 - 6.4-10.2 QD1 LEU 12 - HB2 GLU 75 far 0 88 0 - 6.9-9.1 HD2 LYS 98 - HB2 GLU 75 far 0 77 0 - 7.1-9.8 QG1 VAL 103 - HB3 GLN 72 far 0 88 0 - 7.2-10.0 QD1 LEU 12 - HB3 GLU 75 far 0 88 0 - 7.4-9.2 QD1 LEU 51 - HB3 GLN 72 far 0 99 0 - 7.6-10.2 HD2 LYS 98 - HB3 GLN 72 far 0 93 0 - 9.3-11.8 QD1 LEU 51 - HB3 GLU 75 far 0 86 0 - 9.5-12.8 QG2 VAL 25 - HB2 GLU 75 far 0 88 0 - 9.7-13.0 QD1 LEU 51 - HB2 GLU 75 far 0 85 0 - 9.8-12.6 QG2 ILE 11 - HB2 GLU 75 far 0 87 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 9867 from cnoeabs.peaks (0.85, 2.29, 34.45 ppm; 4.11 A): 2 out of 13 assignments used, quality = 1.00: QG2 VAL 102 + HG2 GLN 72 OK 98 99 100 99 2.2-3.5 10212/9880=59...(19) QD1 LEU 12 + HG2 GLN 72 OK 95 100 95 100 3.3-6.3 2.1/9880=74, 8775=64...(27) QG2 VAL 25 - HG2 GLN 72 poor 20 100 45 44 4.9-8.4 10921/9872=12, 8775=11...(6) QG2 ILE 11 - HG2 GLN 72 lone 10 100 50 19 5.1-6.7 8055/8774=9, 8736/2311=8...(4) QG1 VAL 103 - HG2 GLN 96 far 8 56 15 - 5.2-12.5 QG1 VAL 103 - HG2 GLN 72 far 0 88 0 - 5.8-8.3 QD1 LEU 51 - HG2 GLN 72 far 0 99 0 - 6.4-10.1 QG2 VAL 102 - HG2 GLN 96 far 0 68 0 - 6.8-11.5 HB2 LYS 84 - HG2 GLN 86 far 0 72 0 - 7.6-9.3 QG2 ILE 11 - HG2 GLN 96 far 0 70 0 - 7.7-15.0 HD2 LYS 98 - HG2 GLN 96 far 0 60 0 - 7.8-11.6 QD1 LEU 109 - HG2 GLN 96 far 0 69 0 - 9.6-20.1 HG LEU 15 - HG2 GLN 96 far 0 69 0 - 9.9-19.1 Violated in 0 structures by 0.00 A. Peak 9868 from cnoeabs.peaks (0.84, 2.63, 34.45 ppm; 4.20 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 12 + HG3 GLN 72 OK 100 100 100 100 3.4-5.6 2.1/9881=73, 8775/1.8=55...(26) QG2 VAL 102 + HG3 GLN 72 OK 97 100 100 97 3.6-4.6 10212/9881=58...(10) QG2 VAL 25 - HG3 GLN 72 poor 17 100 50 34 5.1-8.2 10921/9873=13...(6) QD1 LEU 51 - HG3 GLN 72 far 0 98 0 - 6.1-9.1 QG2 ILE 11 - HG3 GLN 72 far 0 100 0 - 6.1-7.1 QG1 VAL 103 - HG3 GLN 72 far 0 82 0 - 7.1-9.7 Violated in 0 structures by 0.00 A. Peak 9871 from cnoeabs.peaks (3.85, 4.18, 58.89 ppm; 4.58 A): 2 out of 2 assignments used, quality = 0.99: HA VAL 69 + HA GLN 72 OK 97 97 100 100 5.8-6.1 6987/2.9=81, 2293/3.0=69...(12) HA ALA 73 + HA GLN 72 OK 63 63 100 100 4.8-4.9 3.6/7042=62, ~9857=49...(24) Violated in 20 structures by 0.05 A. Peak 9872 from cnoeabs.peaks (3.86, 2.29, 34.45 ppm; 4.33 A): 1 out of 5 assignments used, quality = 1.00: HA VAL 69 + HG2 GLN 72 OK 100 100 100 100 2.8-5.0 9873/1.8=82...(17) HA GLU 94 - HG2 GLN 96 far 9 63 15 - 4.6-7.8 HB2 SER 107 - HG2 GLN 96 far 0 43 0 - 9.0-17.6 HA GLN 81 - HG2 GLN 86 far 0 74 0 - 9.3-9.5 HB3 SER 107 - HG2 GLN 96 far 0 68 0 - 9.3-18.1 Violated in 1 structures by 0.03 A. Peak 9873 from cnoeabs.peaks (3.86, 2.63, 34.45 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 69 + HG3 GLN 72 OK 100 100 100 100 2.3-3.7 9872/1.8=70...(18) Violated in 0 structures by 0.00 A. Peak 9878 from cnoeabs.peaks (0.63, 4.18, 58.89 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 12 + HA GLN 72 OK 100 100 100 100 3.9-4.5 8476/3.0=67, 8780=66...(24) Violated in 15 structures by 0.07 A. Peak 9879 from cnoeabs.peaks (0.63, 1.99, 29.27 ppm; 3.44 A): 3 out of 7 assignments used, quality = 1.00: QD2 LEU 12 + HB2 GLN 72 OK 99 100 100 100 2.6-4.0 8476/1.8=57, 8075=44...(25) QD1 ILE 90 + HB2 GLU 94 OK 47 76 70 88 1.9-9.5 10115/3.0=22, 3572=21...(26) QD1 ILE 90 + HG13 ILE 90 OK 44 44 100 100 2.1-2.1 2.1=100 QD1 LEU 83 - HG13 ILE 90 poor 15 38 40 - 2.1-8.9 QD1 LEU 83 - HB2 GLU 94 far 3 67 5 - 4.3-11.7 QD2 LEU 12 - HG13 ILE 90 far 0 60 0 - 9.0-17.3 QD1 ILE 90 - HB2 GLN 72 far 0 82 0 - 9.7-18.3 Violated in 0 structures by 0.00 A. Peak 9880 from cnoeabs.peaks (0.62, 2.29, 34.45 ppm; 4.02 A): 1 out of 7 assignments used, quality = 1.00: QD2 LEU 12 + HG2 GLN 72 OK 100 100 100 100 1.8-4.2 9881/1.8=71, 8476/3.0=64...(28) QD1 ILE 90 - HG2 GLN 96 far 2 35 5 - 2.0-11.6 QD1 LEU 83 - HG2 GLN 86 far 0 63 0 - 6.7-7.6 QD1 ILE 77 - HG2 GLN 72 far 0 65 0 - 6.7-9.1 QD1 LEU 83 - HG2 GLN 96 far 0 59 0 - 7.7-12.9 QD1 ILE 90 - HG2 GLN 86 far 0 37 0 - 7.9-13.4 QD2 LEU 12 - HG2 GLN 96 far 0 69 0 - 8.4-13.7 Violated in 1 structures by 0.01 A. Peak 9881 from cnoeabs.peaks (0.62, 2.63, 34.45 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 12 + HG3 GLN 72 OK 99 99 100 100 2.6-4.0 9880/1.8=81, 8776=70...(23) QD1 ILE 77 - HG3 GLN 72 far 0 73 0 - 6.9-8.5 Violated in 0 structures by 0.00 A. Peak 9882 from cnoeabs.peaks (0.29, 2.28, 29.27 ppm; 4.23 A): 3 out of 9 assignments used, quality = 1.00: QG2 VAL 76 + HB3 GLN 72 OK 96 100 100 97 2.6-5.2 8072/8476=67...(13) QG2 VAL 76 + HB3 GLU 75 OK 86 87 100 99 3.0-4.6 ~9963=55, 2406/4.6=51...(17) QG2 VAL 76 + HB2 GLU 75 OK 85 86 100 99 3.0-4.6 2.1/9963=53, 2406/4.6=51...(19) HG2 LYS 98 - HB2 GLU 75 far 0 53 0 - 6.7-11.7 HG2 LYS 98 - HB3 GLU 75 far 0 53 0 - 6.8-11.9 HG2 LYS 98 - HB3 GLN 72 far 0 68 0 - 8.2-13.6 QG1 VAL 21 - HB2 GLU 75 far 0 73 0 - 8.9-10.0 QG1 VAL 21 - HB3 GLU 75 far 0 74 0 - 9.0-10.1 QG1 VAL 21 - HB3 GLN 72 far 0 90 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 9883 from cnoeabs.peaks (0.28, 4.18, 58.89 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.96: QG2 VAL 76 + HA GLN 72 OK 96 96 100 100 3.6-4.7 9961=90, 8504/9878=76...(14) HG2 LYS 98 - HA GLN 72 far 0 82 0 - 8.7-13.5 Violated in 0 structures by 0.00 A. Peak 9887 from cnoeabs.peaks (8.47, 4.18, 58.89 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: H THR 74 + HA GLN 72 OK 100 100 100 100 4.1-4.5 7042=100, 7036/3.6=81...(13) H ASN 78 - HA GLN 72 far 0 93 0 - 7.3-7.8 Violated in 0 structures by 0.00 A. Peak 9888 from cnoeabs.peaks (8.48, 2.28, 29.27 ppm; 4.86 A): 5 out of 8 assignments used, quality = 1.00: H THR 74 + HB3 GLN 72 OK 99 100 100 99 5.0-6.2 7042/3.0=75, 7036/4.6=68...(8) H THR 74 + HB3 GLU 75 OK 81 87 95 98 5.0-6.4 7049/4.0=71...(13) H THR 74 + HB2 GLU 75 OK 81 87 95 98 4.9-6.4 7049/4.0=71...(15) H ASN 78 + HB2 GLU 75 OK 49 66 100 74 5.1-5.4 7104/3.0=34...(10) H ASN 78 + HB3 GLU 75 OK 47 66 100 71 5.0-5.5 7104/3.0=34...(8) H ASN 78 - HB3 GLN 72 far 0 82 0 - 8.2-9.8 H ASP 82 - HB3 GLU 75 far 0 77 0 - 9.3-10.5 H ASP 82 - HB2 GLU 75 far 0 77 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 9889 from cnoeabs.peaks (8.95, 2.63, 34.45 ppm; 5.12 A): 1 out of 3 assignments used, quality = 0.98: H ASN 71 + HG3 GLN 72 OK 98 98 100 100 3.6-3.9 9850=98, 6990/7000=92...(9) H ILE 11 - HG3 GLN 72 far 0 96 0 - 7.9-9.3 H ALA 24 - HG3 GLN 72 far 0 71 0 - 7.9-10.3 Violated in 0 structures by 0.00 A. Peak 9892 from cnoeabs.peaks (3.55, 1.52, 17.64 ppm; 3.95 A): 2 out of 5 assignments used, quality = 1.00: HA THR 74 + QB ALA 73 OK 100 100 100 100 3.6-3.8 8498=100, 3.0/7045=70...(15) HA TRP 48 + QB ALA 73 OK 70 75 100 94 3.2-3.8 4.6/8478=45, 9314=42...(9) HA VAL 76 - QB ALA 73 far 0 77 0 - 6.3-6.7 HA ILE 67 - QB ALA 73 far 0 98 0 - 6.6-7.1 HA PRO 43 - QB ALA 73 far 0 68 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 9893 from cnoeabs.peaks (2.28, 1.52, 17.64 ppm; 4.65 A): 3 out of 10 assignments used, quality = 1.00: HB3 GLN 72 + QB ALA 73 OK 100 100 100 100 4.0-5.5 2294/9857=72...(22) HG2 GLN 72 + QB ALA 73 OK 94 99 95 100 3.7-6.3 2303/9857=72...(22) HB2 GLU 75 + QB ALA 73 OK 57 98 80 73 6.0-7.4 9911/8499=17...(13) HB3 GLU 75 - QB ALA 73 far 15 98 15 - 6.0-7.3 HG2 GLN 49 - QB ALA 73 far 0 96 0 - 7.4-10.4 HB3 GLN 49 - QB ALA 73 far 0 71 0 - 8.0-9.1 HG3 GLU 101 - QB ALA 73 far 0 100 0 - 8.4-9.2 HB2 ASP 26 - QB ALA 73 far 0 61 0 - 8.9-9.7 HG2 GLU 101 - QB ALA 73 far 0 100 0 - 9.2-10.4 HG3 GLU 54 - QB ALA 73 far 0 90 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 9896 from cnoeabs.peaks (7.77, 1.52, 17.64 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: H GLN 72 + QB ALA 73 OK 100 100 100 100 4.0-4.2 9857=100, 7003/2.9=88...(18) HD22 ASN 71 - QB ALA 73 far 0 90 0 - 7.3-8.1 H VAL 102 - QB ALA 73 far 0 100 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 9897 from cnoeabs.peaks (8.17, 1.52, 17.64 ppm; 4.97 A): 1 out of 3 assignments used, quality = 1.00: H LEU 70 + QB ALA 73 OK 100 100 100 100 4.3-4.7 3.0/2327=94...(12) HE3 TRP 42 - QB ALA 73 far 0 99 0 - 7.2-8.6 H PHE 79 - QB ALA 73 far 0 97 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 9898 from cnoeabs.peaks (8.93, 1.52, 17.64 ppm; 5.51 A): 2 out of 3 assignments used, quality = 1.00: H ALA 24 + QB ALA 73 OK 98 100 100 98 4.6-5.7 6297/8057=64...(12) H ASN 71 + QB ALA 73 OK 96 96 100 100 4.3-4.6 3.6/2327=94...(14) H LEU 15 - QB ALA 73 far 0 73 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 9899 from cnoeabs.peaks (1.97, 1.52, 17.64 ppm; 4.98 A): 3 out of 8 assignments used, quality = 1.00: HB VAL 69 + QB ALA 73 OK 100 100 100 100 4.0-4.9 2.1/8449=98...(17) HB2 GLN 72 + QB ALA 73 OK 91 91 100 100 4.8-5.5 2292/2.9=79...(21) HB3 LEU 70 + QB ALA 73 OK 90 90 100 100 4.7-5.1 2.9/2327=94, 3.1/8496=86...(11) HB3 GLU 101 - QB ALA 73 far 0 87 0 - 6.7-8.9 HG2 PRO 100 - QB ALA 73 far 0 99 0 - 7.9-11.3 HG3 PRO 100 - QB ALA 73 far 0 99 0 - 8.1-12.5 HB2 GLU 54 - QB ALA 73 far 0 97 0 - 8.4-9.9 HB3 PRO 100 - QB ALA 73 far 0 87 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 9903 from cnoeabs.peaks (0.29, 3.81, 55.20 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 76 + HA ALA 73 OK 100 100 100 100 3.0-3.8 2.1/2399=76...(24) QG1 VAL 21 - HA ALA 73 far 0 94 0 - 6.5-7.4 HG2 LYS 98 - HA ALA 73 far 0 59 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 9904 from cnoeabs.peaks (0.28, 1.52, 17.64 ppm; 4.97 A): 2 out of 2 assignments used, quality = 0.99: QG2 VAL 76 + QB ALA 73 OK 99 99 100 100 4.3-4.9 9903/2.1=93, ~2399=70...(22) QG1 VAL 21 + QB ALA 73 OK 43 84 75 68 5.8-6.7 9976/10788=38...(6) Violated in 0 structures by 0.00 A. Peak 9905 from cnoeabs.peaks (0.95, 3.81, 55.20 ppm; 4.24 A): 1 out of 5 assignments used, quality = 1.00: QG1 VAL 76 + HA ALA 73 OK 100 100 100 100 1.8-4.4 2.1/2399=85, 2.1/9903=79...(19) QG1 VAL 14 - HA ALA 73 far 10 100 10 - 5.5-6.6 QG2 THR 74 - HA ALA 73 far 0 97 0 - 6.1-6.1 QG1 VAL 25 - HA ALA 73 far 0 82 0 - 7.1-9.5 HG3 LYS 52 - HA ALA 73 far 0 99 0 - 9.6-12.8 Violated in 2 structures by 0.01 A. Peak 9906 from cnoeabs.peaks (0.95, 1.52, 17.64 ppm; 4.28 A): 2 out of 6 assignments used, quality = 1.00: QG1 VAL 76 + QB ALA 73 OK 99 100 100 100 3.2-5.1 9905/2.1=73, ~2399=54...(18) QG2 THR 74 + QB ALA 73 OK 96 97 100 99 4.9-5.0 3.2/8498=67...(11) QG1 VAL 14 - QB ALA 73 far 10 100 10 - 5.6-6.7 QG1 VAL 25 - QB ALA 73 far 4 82 5 - 5.0-6.9 HG3 LYS 52 - QB ALA 73 far 0 99 0 - 5.9-8.6 HB2 LEU 15 - QB ALA 73 far 0 99 0 - 9.4-10.0 Violated in 15 structures by 0.07 A. Peak 9907 from cnoeabs.peaks (-0.34, 3.54, 66.69 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.94: QG2 ILE 77 + HA THR 74 OK 94 95 100 100 4.1-4.2 2.1/2338=82, 3.2/8497=64...(16) QG2 ILE 77 - HA VAL 76 far 0 75 0 - 6.1-6.1 Violated in 20 structures by 0.11 A. Peak 9909 from cnoeabs.peaks (-0.34, 0.96, 21.66 ppm; 4.64 A): 2 out of 3 assignments used, quality = 0.99: QG2 ILE 77 + QG2 THR 74 OK 96 97 100 99 4.5-4.8 9907/3.2=71, ~2338=48...(12) QG2 ILE 77 + QG1 VAL 76 OK 80 85 100 95 4.2-5.1 2438/4.2=58, 3.2/9983=36...(13) QG2 ILE 77 - QG1 VAL 14 poor 15 49 30 - 5.6-6.8 Violated in 0 structures by 0.00 A. Peak 9911 from cnoeabs.peaks (2.27, 4.23, 68.56 ppm; 5.21 A): 2 out of 5 assignments used, quality = 1.00: HB2 GLU 75 + HB THR 74 OK 100 100 100 100 4.5-5.7 4.0/7058=80, 3.0/9929=65...(17) HB3 GLU 75 + HB THR 74 OK 100 100 100 100 5.1-5.8 4.0/7058=80, 3.0/9929=65...(15) HB3 GLN 72 - HB THR 74 far 5 100 5 - 6.7-7.2 HG2 GLN 72 - HB THR 74 far 0 88 0 - 7.5-7.8 HG3 GLU 101 - HB THR 74 far 0 98 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 9912 from cnoeabs.peaks (2.27, 0.96, 21.66 ppm; 4.35 A): 4 out of 26 assignments used, quality = 1.00: HB2 GLU 75 + QG2 THR 74 OK 100 100 100 100 4.8-5.4 3.0/9938=75, 3.0/9948=63...(16) HB3 GLU 75 + QG2 THR 74 OK 100 100 100 100 5.1-5.4 3.0/9938=75, 3.0/9948=63...(15) HB2 GLU 75 + QG1 VAL 76 OK 73 90 85 96 5.3-6.2 9963/2.1=60, 9962/3.2=30...(15) HB3 GLU 75 + QG1 VAL 76 OK 21 90 25 94 4.2-6.3 ~9963=58, 9962/3.2=30...(12) HG2 GLN 72 - QG1 VAL 76 far 10 69 15 - 4.2-7.3 HB3 GLN 72 - QG1 VAL 76 far 9 87 10 - 3.9-7.6 HG2 GLN 96 - QG1 VAL 14 far 3 54 5 - 5.8-11.6 HG2 GLN 89 - QG1 VAL 14 far 0 44 0 - 7.1-13.8 HG3 GLU 94 - QG1 VAL 14 far 0 49 0 - 7.1-12.8 HG2 GLN 72 - QG1 VAL 14 far 0 38 0 - 7.4-9.6 HG3 GLN 89 - QG1 VAL 14 far 0 34 0 - 7.5-13.7 HB3 GLN 72 - QG2 THR 74 far 0 99 0 - 7.5-7.9 HG3 GLU 101 - QG1 VAL 76 far 0 83 0 - 7.6-8.9 HB3 GLN 72 - QG1 VAL 14 far 0 51 0 - 7.6-9.5 HG2 GLN 96 - QG1 VAL 76 far 0 90 0 - 7.7-11.8 HB2 GLU 75 - QG1 VAL 14 far 0 54 0 - 7.7-9.3 HB3 GLU 75 - QG1 VAL 14 far 0 53 0 - 7.8-9.4 HG3 GLN 89 - QG1 VAL 76 far 0 62 0 - 7.9-14.3 HG2 GLN 89 - QG1 VAL 76 far 0 77 0 - 8.0-13.9 HG2 GLN 72 - QG2 THR 74 far 0 82 0 - 8.0-8.3 HG3 GLU 94 - QG1 VAL 76 far 0 85 0 - 8.6-14.1 HG2 GLN 49 - QG2 THR 74 far 0 75 0 - 8.7-11.8 HG2 GLU 101 - QG1 VAL 76 far 0 84 0 - 8.9-9.7 HB3 GLN 49 - QG2 THR 74 far 0 95 0 - 9.0-10.9 HG3 GLU 101 - QG1 VAL 14 far 0 48 0 - 9.3-11.0 HG3 GLU 101 - QG2 THR 74 far 0 96 0 - 9.8-11.7 Violated in 5 structures by 0.00 A. Peak 9914 from cnoeabs.peaks (6.70, 3.54, 66.69 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: HD1 TRP 48 + HA THR 74 OK 100 100 100 100 3.2-4.2 8478/8498=55...(16) HD1 TRP 48 - HA VAL 76 far 0 84 0 - 8.8-9.4 Violated in 7 structures by 0.08 A. Peak 9915 from cnoeabs.peaks (7.45, 0.94, 21.61 ppm; 3.37 A): 1 out of 5 assignments used, quality = 0.51: HZ3 TRP 16 + QG1 VAL 76 OK 51 99 75 69 2.7-5.9 8884/8500=30...(9) HZ2 TRP 16 - QG1 VAL 76 poor 9 93 25 39 3.2-9.0 4.3/8840=11, 5.0/8839=9...(8) HE22 GLN 89 - QG1 VAL 76 far 0 92 0 - 8.3-16.6 H GLY 97 - QG1 VAL 76 far 0 84 0 - 8.5-10.7 H VAL 25 - QG1 VAL 76 far 0 100 0 - 8.7-10.1 Violated in 11 structures by 0.68 A. Peak 9916 from cnoeabs.peaks (7.31, 0.94, 21.61 ppm; 3.43 A): 2 out of 20 assignments used, quality = 1.00: QD PHE 99 + QG1 VAL 76 OK 97 99 100 98 3.2-4.8 10168/2.1=48...(27) QE PHE 104 + QG1 VAL 76 OK 93 100 100 93 3.7-4.6 2.2/9918=50...(15) HZ2 TRP 48 - QG2 THR 74 poor 18 88 30 68 4.5-5.6 2.8/9919=33, ~9340=23...(6) QE PHE 79 - QG1 VAL 76 far 10 100 10 - 4.5-7.9 HE3 TRP 80 - QG1 VAL 76 far 0 99 0 - 5.9-8.6 HE3 TRP 48 - QG2 THR 74 far 0 48 0 - 6.1-7.2 HH2 TRP 42 - QG2 THR 74 far 0 55 0 - 6.3-8.4 HZ3 TRP 42 - QG2 THR 74 far 0 72 0 - 7.2-8.4 QD PHE 99 - QG2 THR 74 far 0 87 0 - 7.9-9.2 HE3 TRP 80 - QG2 THR 74 far 0 87 0 - 8.2-12.0 HH2 TRP 42 - QG1 VAL 76 far 0 68 0 - 8.7-9.9 HZ2 TRP 48 - QG1 VAL 76 far 0 99 0 - 8.9-11.3 HE22 GLN 81 - QG1 VAL 76 far 0 90 0 - 8.9-11.6 HZ3 TRP 42 - QG1 VAL 76 far 0 85 0 - 9.0-10.4 HE22 GLN 86 - QG1 VAL 76 far 0 59 0 - 9.0-11.4 QE PHE 79 - QG2 THR 74 far 0 90 0 - 9.1-10.5 HE3 TRP 48 - QG1 VAL 76 far 0 59 0 - 9.1-11.8 HE22 GLN 81 - QG2 THR 74 far 0 76 0 - 9.4-11.5 H ASN 20 - QG1 VAL 76 far 0 100 0 - 9.5-12.1 QE PHE 104 - QG2 THR 74 far 0 90 0 - 9.8-11.6 Violated in 12 structures by 0.09 A. Peak 9918 from cnoeabs.peaks (6.86, 0.94, 21.61 ppm; 4.07 A): 1 out of 5 assignments used, quality = 0.90: HZ PHE 104 + QG1 VAL 76 OK 90 100 95 95 3.1-6.1 10504/2.1=74...(11) HD1 TRP 42 - QG1 VAL 76 far 0 65 0 - 6.8-8.1 QD PHE 41 - QG1 VAL 76 far 0 61 0 - 8.8-10.8 HH2 TRP 80 - QG1 VAL 76 far 0 98 0 - 8.8-10.2 HD1 TRP 42 - QG2 THR 74 far 0 53 0 - 9.2-11.5 Violated in 10 structures by 0.28 A. Peak 9919 from cnoeabs.peaks (9.50, 0.94, 21.61 ppm; 4.82 A): 1 out of 2 assignments used, quality = 0.90: HE1 TRP 48 + QG2 THR 74 OK 90 90 100 100 4.1-4.9 9340/2.1=81, 9307/4.0=72...(12) HE1 TRP 48 - QG1 VAL 76 far 0 100 0 - 6.5-8.9 Violated in 2 structures by 0.01 A. Peak 9920 from cnoeabs.peaks (7.69, 3.52, 66.60 ppm; 4.31 A): 1 out of 4 assignments used, quality = 1.00: QD PHE 79 + HA VAL 76 OK 100 100 100 100 3.3-4.5 2.4/2398=83, 2.4/2501=67...(18) HE3 TRP 16 - HA VAL 76 far 0 99 0 - 7.1-9.8 QD PHE 79 - HA THR 74 far 0 84 0 - 9.2-9.8 H LEU 51 - HA THR 74 far 0 83 0 - 9.7-10.4 Violated in 3 structures by 0.01 A. Peak 9921 from cnoeabs.peaks (7.31, 3.52, 66.60 ppm; 4.27 A): 1 out of 12 assignments used, quality = 0.99: QD PHE 99 + HA VAL 76 OK 99 99 100 100 3.6-4.7 2.2/9922=78...(20) QE PHE 79 - HA VAL 76 far 15 100 15 - 5.5-6.5 QE PHE 104 - HA VAL 76 far 5 100 5 - 5.0-6.9 HZ2 TRP 48 - HA THR 74 far 4 82 5 - 5.7-6.8 HE3 TRP 48 - HA THR 74 far 0 43 0 - 6.4-7.7 HH2 TRP 42 - HA THR 74 far 0 50 0 - 6.6-9.0 HE3 TRP 80 - HA VAL 76 far 0 99 0 - 7.3-9.3 HZ3 TRP 42 - HA THR 74 far 0 66 0 - 7.4-8.8 HE3 TRP 80 - HA THR 74 far 0 81 0 - 8.5-12.7 QD PHE 99 - HA THR 74 far 0 81 0 - 8.7-10.0 HE22 GLN 86 - HA VAL 76 far 0 59 0 - 9.6-11.4 QE PHE 104 - HA THR 74 far 0 84 0 - 9.8-12.2 Violated in 5 structures by 0.04 A. Peak 9922 from cnoeabs.peaks (7.04, 3.52, 66.60 ppm; 3.98 A): 1 out of 5 assignments used, quality = 0.98: QE PHE 99 + HA VAL 76 OK 98 99 100 100 2.3-3.3 2.2/9923=71, 2.2/9921=63...(22) HH2 TRP 48 - HA THR 74 far 0 43 0 - 7.1-8.6 QE PHE 99 - HA THR 74 far 0 80 0 - 7.5-8.7 HE22 GLN 72 - HA THR 74 far 0 68 0 - 8.8-9.5 HE22 GLN 72 - HA VAL 76 far 0 88 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 9923 from cnoeabs.peaks (6.96, 3.52, 66.60 ppm; 3.92 A): 1 out of 3 assignments used, quality = 0.80: HZ PHE 99 + HA VAL 76 OK 80 81 100 100 2.0-4.0 2.2/9922=68, 3.8/9921=44...(16) HZ3 TRP 48 - HA THR 74 far 0 71 0 - 7.4-8.9 HZ PHE 99 - HA THR 74 far 0 61 0 - 7.9-9.5 Violated in 1 structures by 0.00 A. Peak 9924 from cnoeabs.peaks (8.89, 3.52, 66.60 ppm; 4.82 A): 1 out of 6 assignments used, quality = 0.99: H TRP 80 + HA VAL 76 OK 99 99 100 100 3.8-4.3 7152=99, 7150/7135=75...(12) H TRP 80 - HA THR 74 far 0 80 0 - 8.0-8.6 H GLU 101 - HA VAL 76 far 0 59 0 - 8.6-9.1 H LEU 15 - HA VAL 76 far 0 100 0 - 9.4-10.3 H ALA 24 - HA VAL 76 far 0 82 0 - 9.6-10.7 H ALA 24 - HA THR 74 far 0 63 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 9925 from cnoeabs.peaks (4.05, 0.96, 21.66 ppm; 3.65 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 75 + QG2 THR 74 OK 100 100 100 100 3.4-3.7 9938=100, 3.0/7059=52...(18) HA GLU 75 - QG1 VAL 76 far 5 90 5 - 4.9-6.1 HA ALA 93 - QG1 VAL 14 far 0 26 0 - 7.3-11.8 HA ALA 93 - QG1 VAL 76 far 0 50 0 - 8.2-12.6 HA GLU 75 - QG1 VAL 14 far 0 54 0 - 8.5-9.4 Violated in 1 structures by 0.00 A. Peak 9926 from cnoeabs.peaks (2.91, 0.96, 21.66 ppm; 4.47 A): 2 out of 16 assignments used, quality = 0.99: HB3 ASN 78 + QG2 THR 74 OK 99 99 100 100 4.5-5.3 3.5/8482=81, 3.5/8515=75...(11) HB3 PHE 104 + QG1 VAL 14 OK 37 43 100 85 4.4-5.7 ~8085=47, ~8818=40...(9) HB2 PHE 104 - QG1 VAL 14 poor 17 45 45 85 5.2-6.5 ~8085=47, ~8818=40...(9) HB2 ASN 71 - QG2 THR 74 far 0 73 0 - 6.4-7.1 HB3 PHE 104 - QG1 VAL 76 far 0 76 0 - 6.9-8.2 HB3 ASN 78 - QG1 VAL 76 far 0 87 0 - 6.9-7.6 HE2 LYS 52 - QG2 THR 74 far 0 73 0 - 7.0-9.3 HB2 PHE 104 - QG1 VAL 76 far 0 78 0 - 7.3-8.3 HB3 ASP 82 - QG1 VAL 76 far 0 69 0 - 8.0-9.6 HB2 ASN 71 - QG1 VAL 76 far 0 60 0 - 8.1-10.6 HB3 ASP 82 - QG2 THR 74 far 0 82 0 - 9.1-11.2 HE2 LYS 88 - QG1 VAL 76 far 0 59 0 - 9.5-14.2 HB3 ASN 78 - QG1 VAL 14 far 0 51 0 - 9.6-10.6 HB3 ASP 82 - QG1 VAL 14 far 0 38 0 - 9.8-11.2 HE3 LYS 88 - QG1 VAL 76 far 0 65 0 - 9.9-13.4 HE3 LYS 88 - QG1 VAL 14 far 0 36 0 - 9.9-13.6 Violated in 9 structures by 0.07 A. Peak 9927 from cnoeabs.peaks (2.59, 0.96, 21.66 ppm; 4.62 A): 1 out of 11 assignments used, quality = 1.00: HG3 GLU 75 + QG2 THR 74 OK 100 100 100 100 3.8-4.4 9948=99, 1.8/9930=78...(14) HG3 GLN 72 - QG1 VAL 76 far 2 48 5 - 5.0-7.7 HG3 GLU 75 - QG1 VAL 76 far 0 89 0 - 6.2-7.6 HE2 LYS 13 - QG1 VAL 14 far 0 54 0 - 6.5-9.3 HB3 GLN 81 - QG1 VAL 76 far 0 55 0 - 7.1-8.2 HG3 GLN 72 - QG2 THR 74 far 0 59 0 - 7.3-7.7 HB3 GLN 81 - QG2 THR 74 far 0 68 0 - 7.7-8.6 HG3 GLN 72 - QG1 VAL 14 far 0 25 0 - 8.5-10.0 HB3 GLN 81 - QG1 VAL 14 far 0 30 0 - 8.5-10.3 HE2 LYS 13 - QG1 VAL 76 far 0 90 0 - 8.6-10.8 HG3 GLU 75 - QG1 VAL 14 far 0 53 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 9929 from cnoeabs.peaks (2.37, 4.23, 68.56 ppm; 5.41 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLU 75 + HB THR 74 OK 100 100 100 100 3.1-4.0 9930/2.1=91...(11) HB2 GLU 101 - HB THR 74 far 0 98 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 9930 from cnoeabs.peaks (2.37, 0.96, 21.66 ppm; 4.63 A): 1 out of 14 assignments used, quality = 1.00: HG2 GLU 75 + QG2 THR 74 OK 100 100 100 100 3.4-4.1 1.8/9948=86...(12) HB3 LEU 17 - QG1 VAL 14 poor 13 52 25 - 6.0-6.7 HG2 GLU 75 - QG1 VAL 76 far 5 90 5 - 5.2-7.5 HB2 GLN 81 - QG1 VAL 76 far 0 84 0 - 7.3-9.0 HB2 PHE 41 - QG1 VAL 14 far 0 50 0 - 7.3-11.0 HB3 LEU 17 - QG1 VAL 76 far 0 88 0 - 7.6-9.9 HB2 GLN 81 - QG2 THR 74 far 0 96 0 - 7.6-9.4 HB2 GLU 101 - QG1 VAL 76 far 0 82 0 - 8.0-9.8 HB2 PRO 100 - QG1 VAL 76 far 0 90 0 - 8.4-10.8 HB2 PHE 41 - QG1 VAL 76 far 0 86 0 - 9.0-12.5 HB2 GLN 81 - QG1 VAL 14 far 0 48 0 - 9.1-11.0 HG2 GLU 75 - QG1 VAL 14 far 0 54 0 - 9.2-10.7 HB2 GLU 101 - QG1 VAL 14 far 0 47 0 - 9.9-11.2 HB2 GLU 101 - QG2 THR 74 far 0 95 0 - 10.0-13.8 Violated in 0 structures by 0.00 A. Peak 9938 from cnoeabs.peaks (0.96, 4.05, 59.39 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: QG2 THR 74 + HA GLU 75 OK 100 100 100 100 3.4-3.7 9925=97, 7059/3.0=51...(18) QG1 VAL 76 - HA GLU 75 far 5 93 5 - 4.9-6.1 QG1 VAL 14 - HA GLU 75 far 0 98 0 - 8.5-9.4 Violated in 4 structures by 0.01 A. Peak 9939 from cnoeabs.peaks (3.54, 4.05, 59.39 ppm; 5.00 A): 2 out of 2 assignments used, quality = 1.00: HA THR 74 + HA GLU 75 OK 100 100 100 100 4.7-4.8 3.2/9938=86, ~7049=47...(18) HA VAL 76 + HA GLU 75 OK 94 94 100 100 4.8-4.8 4.8=100 Violated in 0 structures by 0.00 A. Peak 9940 from cnoeabs.peaks (3.53, 2.27, 29.55 ppm; 5.17 A): 4 out of 8 assignments used, quality = 1.00: HA VAL 76 + HB2 GLU 75 OK 100 100 100 100 3.9-4.7 3.0/9963=72, 9962=49...(22) HA VAL 76 + HB3 GLU 75 OK 100 100 100 100 3.9-4.7 ~9963=64, 9962=49...(21) HA THR 74 + HB2 GLU 75 OK 93 93 100 100 5.8-6.6 ~9938=48, ~9925=47...(25) HA THR 74 + HB3 GLU 75 OK 93 93 100 100 6.0-6.6 ~9938=48, ~9925=47...(23) HA VAL 76 - HB3 GLN 72 far 4 87 5 - 6.0-8.2 HD2 PRO 43 - HB2 GLN 19 far 0 79 0 - 6.7-8.8 HA THR 74 - HB3 GLN 72 far 0 77 0 - 7.5-8.6 HA ILE 67 - HB3 GLN 72 far 0 49 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 9942 from cnoeabs.peaks (4.18, 2.37, 36.10 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 72 + HG2 GLU 75 OK 100 100 100 100 2.8-5.3 10922=100, 9943/1.8=81...(9) HA ALA 57 - HG2 GLU 54 far 0 71 0 - 8.6-9.6 Violated in 4 structures by 0.08 A. Peak 9943 from cnoeabs.peaks (4.18, 2.59, 36.10 ppm; 3.84 A): 1 out of 1 assignment used, quality = 0.98: HA GLN 72 + HG3 GLU 75 OK 98 100 100 98 2.0-4.6 10922/1.8=80, 10923=56...(10) Violated in 13 structures by 0.39 A. Peak 9945 from cnoeabs.peaks (7.03, 2.59, 36.10 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.80: QE PHE 99 + HG3 GLU 75 OK 80 93 95 91 4.0-6.5 9946/1.8=44...(10) HE22 GLN 72 - HG3 GLU 75 poor 12 75 35 45 5.6-8.3 5.4/9943=45 HD21 ASN 68 - HG3 GLU 75 far 0 85 0 - 9.8-13.8 Violated in 14 structures by 0.50 A. Peak 9946 from cnoeabs.peaks (7.04, 2.37, 36.10 ppm; 3.82 A): 2 out of 5 assignments used, quality = 0.78: QE PHE 40 + HG2 GLU 54 OK 56 57 100 98 2.7-3.5 2.2/10764=42, ~10765=34...(19) QE PHE 99 + HG2 GLU 75 OK 51 99 60 86 4.2-6.3 9945/1.8=46...(12) HE22 GLN 72 - HG2 GLU 75 far 0 88 0 - 6.2-9.7 H LYS 58 - HG2 GLU 54 far 0 59 0 - 8.1-8.8 QD PHE 10 - HG2 GLU 54 far 0 79 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 9948 from cnoeabs.peaks (0.95, 2.59, 36.10 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.99: QG2 THR 74 + HG3 GLU 75 OK 99 99 100 100 3.8-4.4 9927=76, 9930/1.8=66...(14) QG1 VAL 76 - HG3 GLU 75 far 0 99 0 - 6.2-7.6 QG1 VAL 14 - HG3 GLU 75 far 0 100 0 - 9.1-10.8 Violated in 7 structures by 0.03 A. Peak 9949 from cnoeabs.peaks (0.96, 2.37, 36.10 ppm; 3.58 A): 2 out of 6 assignments used, quality = 0.99: QG2 THR 74 + HG2 GLU 75 OK 98 100 100 98 3.4-4.1 9938/2354=53...(14) QG2 THR 37 + HG2 GLU 54 OK 48 50 100 97 2.3-3.4 8264=52, 9188/1.8=52...(13) QG1 VAL 25 - HG2 GLU 54 poor 12 76 30 51 4.6-6.7 9475/3.0=16, 8340/3.0=11...(10) QG1 VAL 76 - HG2 GLU 75 far 0 88 0 - 5.2-7.5 HG3 LYS 52 - HG2 GLU 54 far 0 63 0 - 8.0-9.5 QG1 VAL 14 - HG2 GLU 75 far 0 96 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 9950 from cnoeabs.peaks (0.48, 3.52, 66.60 ppm; 4.57 A): 3 out of 7 assignments used, quality = 0.98: QG2 VAL 14 + HA VAL 76 OK 91 92 100 99 4.6-5.1 9955/2393=65, ~10930=50...(18) HG12 ILE 77 + HA THR 74 OK 74 74 100 99 4.4-5.7 2.1/8497=63, 3.0/2429=59...(15) HG12 ILE 77 + HA VAL 76 OK 22 94 25 94 5.4-6.6 2446/3.6=60, 9951/3.0=32...(11) QD2 LEU 51 - HA THR 74 far 8 83 10 - 5.7-7.3 HG3 LYS 98 - HA VAL 76 far 0 100 0 - 6.1-9.5 QG2 VAL 14 - HA THR 74 far 0 72 0 - 6.9-7.6 QD2 LEU 51 - HA VAL 76 far 0 100 0 - 8.8-9.5 Violated in 1 structures by 0.00 A. Peak 9951 from cnoeabs.peaks (0.50, 1.85, 31.40 ppm; 4.16 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 14 + HB VAL 76 OK 100 100 100 100 2.9-3.4 9955/2.1=69, ~10930=58...(25) HG12 ILE 77 + HB VAL 76 OK 92 100 100 92 3.4-5.6 2446/7091=52...(14) QD2 LEU 51 - HB VAL 76 far 0 93 0 - 6.4-8.2 HG3 LYS 98 - HB VAL 76 far 0 91 0 - 7.4-11.6 Violated in 0 structures by 0.00 A. Peak 9952 from cnoeabs.peaks (0.63, 1.85, 31.40 ppm; 3.81 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 12 + HB VAL 76 OK 100 100 100 100 2.9-4.0 8072/2.1=85...(15) QD1 LEU 83 - HB VAL 76 far 0 87 0 - 7.2-8.8 QD1 ILE 90 - HB VAL 76 far 0 68 0 - 7.5-16.1 Violated in 1 structures by 0.01 A. Peak 9953 from cnoeabs.peaks (0.82, 1.85, 31.40 ppm; 4.11 A): 3 out of 6 assignments used, quality = 1.00: QG2 VAL 102 + HB VAL 76 OK 95 96 100 100 3.0-4.1 10211/2.1=87, ~8505=65...(13) QD1 LEU 12 + HB VAL 76 OK 83 88 95 100 4.3-6.0 2.1/9952=78, ~8072=57...(14) QG2 ILE 23 + HB VAL 76 OK 83 92 100 90 3.0-4.5 10929/2.1=48...(11) QD1 LEU 51 - HB VAL 76 far 0 70 0 - 7.0-10.3 QG2 VAL 25 - HB VAL 76 far 0 87 0 - 7.6-10.9 QG2 ILE 11 - HB VAL 76 far 0 81 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 9955 from cnoeabs.peaks (0.49, 0.29, 21.33 ppm; 3.17 A): 2 out of 7 assignments used, quality = 0.99: QG2 VAL 14 + QG2 VAL 76 OK 98 99 100 99 2.4-3.3 10854=71, 8527/8505=54...(23) QD2 LEU 51 + QD2 LEU 55 OK 32 57 75 74 3.9-5.0 2.1/8071=17, ~10429=12...(18) HG12 ILE 77 - QG2 VAL 76 far 0 99 0 - 4.9-6.2 HB2 LYS 52 - QD2 LEU 55 far 0 54 0 - 5.8-7.4 HG3 LYS 98 - QG2 VAL 76 far 0 95 0 - 5.9-8.1 QD2 LEU 51 - QG2 VAL 76 far 0 96 0 - 6.2-6.9 QG2 VAL 14 - QD2 LEU 55 far 0 60 0 - 8.5-9.8 Violated in 1 structures by 0.00 A. Peak 9956 from cnoeabs.peaks (0.60, 0.94, 21.61 ppm; 3.47 A): 3 out of 9 assignments used, quality = 0.99: QD1 ILE 77 + QG1 VAL 76 OK 87 96 100 91 3.2-4.8 2462/4.2=35, 9977=33...(16) QD2 LEU 12 + QG1 VAL 76 OK 82 84 100 98 1.9-3.8 8072/2.1=64, 8074=47...(15) QD1 ILE 77 + QG2 THR 74 OK 71 83 95 90 4.4-5.0 8497/3.2=44, 9977=26...(14) QD1 LEU 83 - QG1 VAL 76 poor 7 100 20 34 4.6-7.4 10002/10001=9...(8) QD2 LEU 83 - QG1 VAL 76 far 0 59 0 - 6.1-8.7 QD2 LEU 12 - QG2 THR 74 far 0 70 0 - 6.5-6.7 QD1 LEU 83 - QG2 THR 74 far 0 90 0 - 9.6-10.7 HB2 PRO 43 - QG2 THR 74 far 0 81 0 - 9.8-12.4 QD2 LEU 83 - QG2 THR 74 far 0 48 0 - 10.0-11.1 Violated in 2 structures by 0.00 A. Peak 9957 from cnoeabs.peaks (1.54, 1.85, 31.40 ppm; 4.26 A): 3 out of 3 assignments used, quality = 1.00: HG LEU 12 + HB VAL 76 OK 94 99 95 100 5.1-6.1 2.1/9952=82, ~8072=61...(14) QB ALA 73 + HB VAL 76 OK 93 98 95 100 3.9-5.8 2.1/2399=85, ~9903=51...(19) HG13 ILE 77 + HB VAL 76 OK 60 65 100 91 3.2-5.0 4.9/7091=45, 1.8/9951=38...(11) Violated in 0 structures by 0.00 A. Peak 9958 from cnoeabs.peaks (1.52, 0.29, 21.33 ppm; 4.19 A): 3 out of 7 assignments used, quality = 1.00: QB ALA 73 + QG2 VAL 76 OK 100 100 100 100 4.3-4.9 2.1/9903=77, ~2399=52...(23) HG LEU 12 + QG2 VAL 76 OK 100 100 100 100 4.1-5.1 2.1/8072=93, ~9952=50...(16) HB3 LYS 58 + QD2 LEU 55 OK 22 44 85 58 4.7-6.0 9548/8351=12...(13) QB ALA 73 - QD2 LEU 55 far 0 63 0 - 6.5-7.5 HG LEU 12 - QD2 LEU 55 far 0 63 0 - 7.7-8.9 HB3 LEU 83 - QG2 VAL 76 far 0 73 0 - 9.4-10.9 HD3 LYS 88 - QG2 VAL 76 far 0 100 0 - 9.6-14.5 Violated in 0 structures by 0.00 A. Peak 9959 from cnoeabs.peaks (3.80, 0.94, 21.61 ppm; 4.17 A): 3 out of 12 assignments used, quality = 1.00: HB2 PHE 79 + QG1 VAL 76 OK 98 99 100 99 3.7-5.4 2501/3.2=54, ~2398=43...(17) HA ALA 73 + QG1 VAL 76 OK 98 98 100 100 1.8-4.4 9905=92, 2399/2.1=78...(19) HA TRP 80 + QG1 VAL 76 OK 72 82 95 92 4.9-7.3 8871/8500=30, ~7152=29...(14) HA ALA 73 - QG2 THR 74 far 0 85 0 - 6.1-6.1 HB3 TRP 16 - QG1 VAL 76 far 0 92 0 - 6.3-8.3 HB2 PHE 79 - QG2 THR 74 far 0 88 0 - 7.5-8.5 HA LYS 98 - QG1 VAL 76 far 0 98 0 - 7.7-9.5 HB3 SER 105 - QG1 VAL 76 far 0 97 0 - 8.4-9.9 HB2 SER 105 - QG1 VAL 76 far 0 98 0 - 8.4-10.1 HA3 GLY 97 - QG1 VAL 76 far 0 77 0 - 9.8-11.5 HA TRP 80 - QG2 THR 74 far 0 69 0 - 9.9-10.4 HA LYS 84 - QG1 VAL 76 far 0 100 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 9960 from cnoeabs.peaks (3.81, 0.29, 21.33 ppm; 3.54 A): 2 out of 7 assignments used, quality = 1.00: HA ALA 73 + QG2 VAL 76 OK 100 100 100 100 3.0-3.8 9903=72, 2399/2.1=64...(23) HB2 PHE 79 + QG2 VAL 76 OK 64 88 75 97 4.3-5.3 2501/2393=36...(15) HA LYS 98 - QG2 VAL 76 far 0 100 0 - 6.8-8.8 HB3 TRP 16 - QG2 VAL 76 far 0 70 0 - 7.9-10.2 HB3 SER 105 - QG2 VAL 76 far 0 100 0 - 9.3-10.9 HA ALA 73 - QD2 LEU 55 far 0 63 0 - 9.4-10.5 HB2 SER 105 - QG2 VAL 76 far 0 100 0 - 9.5-11.1 Violated in 2 structures by 0.01 A. Peak 9961 from cnoeabs.peaks (4.20, 0.29, 21.33 ppm; 4.89 A): 1 out of 7 assignments used, quality = 0.94: HA GLN 72 + QG2 VAL 76 OK 94 94 100 100 3.6-4.7 9883=82, 9878/8072=72...(15) HB THR 74 - QG2 VAL 76 far 11 75 15 - 6.2-6.9 HA ALA 57 - QD2 LEU 55 far 0 43 0 - 7.2-7.8 HA ALA 62 - QD2 LEU 55 far 0 60 0 - 7.2-9.0 HA HIS 59 - QD2 LEU 55 far 0 58 0 - 8.0-9.4 HA ALA 47 - QD2 LEU 55 far 0 39 0 - 8.5-10.3 HA VAL 29 - QD2 LEU 55 far 0 30 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 9962 from cnoeabs.peaks (2.26, 3.52, 66.60 ppm; 4.28 A): 2 out of 11 assignments used, quality = 1.00: HB2 GLU 75 + HA VAL 76 OK 98 99 100 99 3.9-4.7 9963/3.0=61, 7074/3.0=34...(23) HB3 GLU 75 + HA VAL 76 OK 97 98 100 99 3.9-4.7 ~9963=45, 7074/3.0=33...(22) HB2 GLU 75 - HA THR 74 far 0 80 0 - 5.8-6.6 HB3 GLN 72 - HA VAL 76 far 0 93 0 - 6.0-8.2 HB3 GLU 75 - HA THR 74 far 0 80 0 - 6.0-6.6 HG2 GLN 72 - HA VAL 76 far 0 68 0 - 7.5-8.2 HB3 GLN 72 - HA THR 74 far 0 73 0 - 7.5-8.6 HG2 GLN 72 - HA THR 74 far 0 50 0 - 7.9-9.2 HG3 GLU 101 - HA VAL 76 far 0 87 0 - 8.4-10.7 HG2 GLN 49 - HA THR 74 far 0 43 0 - 9.3-12.8 HB3 GLN 49 - HA THR 74 far 0 82 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 9963 from cnoeabs.peaks (2.24, 1.85, 31.40 ppm; 3.91 A): 1 out of 5 assignments used, quality = 0.55: HB2 GLU 75 + HB VAL 76 OK 55 82 80 84 4.5-6.5 4.6/2400=42, 9962/3.0=23...(13) HB3 GLU 75 - HB VAL 76 far 12 81 15 - 4.5-6.2 HB3 GLN 72 - HB VAL 76 far 3 68 5 - 5.2-7.2 HG2 GLN 96 - HB VAL 76 far 0 90 0 - 9.4-15.9 HG2 GLU 101 - HB VAL 76 far 0 59 0 - 9.9-11.3 Violated in 20 structures by 1.04 A. Peak 9965 from cnoeabs.peaks (8.87, 0.29, 21.33 ppm; 4.80 A): 2 out of 7 assignments used, quality = 1.00: H GLU 101 + QG2 VAL 76 OK 96 99 100 97 5.3-5.8 8525/10211=72...(8) H TRP 80 + QG2 VAL 76 OK 94 95 100 99 5.3-5.8 7152/2393=81...(10) H LYS 13 - QG2 VAL 76 far 0 98 0 - 6.7-7.5 H LYS 13 - QD2 LEU 55 far 0 59 0 - 6.9-7.8 H LEU 15 - QG2 VAL 76 far 0 81 0 - 7.0-8.0 H SER 105 - QG2 VAL 76 far 0 100 0 - 8.1-8.8 H ALA 64 - QD2 LEU 55 far 0 55 0 - 8.6-10.1 Violated in 16 structures by 0.09 A. Peak 9966 from cnoeabs.peaks (7.51, -0.33, 14.52 ppm; 5.16 A): 2 out of 4 assignments used, quality = 0.99: HZ2 TRP 42 + QG2 ILE 77 OK 97 100 100 97 2.4-3.9 10817=62, 2.8/10790=55...(9) H GLU 75 + QG2 ILE 77 OK 73 82 100 89 6.2-6.3 3.6/9907=74, 4.2/9909=33...(4) HZ2 TRP 16 - QG2 ILE 77 far 0 65 0 - 8.0-10.2 H LEU 83 - QG2 ILE 77 far 0 94 0 - 8.2-8.5 Violated in 0 structures by 0.00 A. Peak 9967 from cnoeabs.peaks (6.83, -0.33, 14.52 ppm; 5.77 A): 2 out of 3 assignments used, quality = 1.00: HD1 TRP 42 + QG2 ILE 77 OK 100 100 100 100 3.3-5.7 10717=88, 2.6/10790=71...(10) HZ2 TRP 80 + QG2 ILE 77 OK 28 88 65 50 4.9-8.0 10863/9972=22...(3) HZ PHE 104 - QG2 ILE 77 far 0 82 0 - 8.0-12.4 Violated in 0 structures by 0.00 A. Peak 9968 from cnoeabs.peaks (8.16, 0.58, 13.39 ppm; 4.93 A): 1 out of 3 assignments used, quality = 0.96: HE3 TRP 42 + QD1 ILE 77 OK 96 100 100 96 4.0-5.2 9282/10789=72...(8) H PHE 79 - QD1 ILE 77 far 10 100 10 - 6.3-6.8 H LEU 70 - QD1 ILE 77 far 0 98 0 - 7.8-8.4 Violated in 4 structures by 0.02 A. Peak 9969 from cnoeabs.peaks (7.30, 0.58, 13.39 ppm; 4.45 A): 3 out of 9 assignments used, quality = 0.92: HH2 TRP 42 + QD1 ILE 77 OK 63 82 90 85 4.6-6.1 4.3/9968=43, ~10817=26...(8) HZ3 TRP 42 + QD1 ILE 77 OK 57 71 100 79 4.5-5.8 2.5/9968=60, 6.4/8508=15...(7) HE3 TRP 48 + QD1 ILE 77 OK 51 75 70 97 5.1-6.6 4.2/8509=59, 4.2/9322=51...(7) HE3 TRP 80 - QD1 ILE 77 far 5 100 5 - 5.9-9.3 HZ2 TRP 48 - QD1 ILE 77 far 0 95 0 - 6.3-7.5 QE PHE 104 - QD1 ILE 77 far 0 99 0 - 7.2-9.7 HE22 GLN 81 - QD1 ILE 77 far 0 77 0 - 7.9-11.0 QD PHE 99 - QD1 ILE 77 far 0 100 0 - 8.1-9.1 QE PHE 79 - QD1 ILE 77 far 0 100 0 - 9.3-10.7 Violated in 13 structures by 0.09 A. Peak 9972 from cnoeabs.peaks (0.30, -0.33, 14.52 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 21 + QG2 ILE 77 OK 100 100 100 100 2.4-3.3 8865=97, 9976/2465=68...(19) QG2 VAL 76 - QG2 ILE 77 far 0 99 0 - 6.1-6.2 Violated in 0 structures by 0.00 A. Peak 9974 from cnoeabs.peaks (0.30, 0.50, 29.37 ppm; 4.66 A): 2 out of 2 assignments used, quality = 1.00: QG1 VAL 21 + HG12 ILE 77 OK 100 100 100 100 2.7-4.3 9976/2.1=92, 8868/1.8=80...(11) QG2 VAL 76 + HG12 ILE 77 OK 90 99 95 96 4.9-6.2 4.2/2446=57, 2.1/9951=41...(12) Violated in 0 structures by 0.00 A. Peak 9975 from cnoeabs.peaks (0.77, 0.50, 29.37 ppm; 5.11 A): 2 out of 5 assignments used, quality = 0.98: QD1 ILE 23 + HG12 ILE 77 OK 92 92 100 100 2.9-4.1 8936/3.1=72, ~8513=60...(22) QG2 ILE 23 + HG12 ILE 77 OK 79 79 100 100 2.0-3.1 ~8513=48, 8512/2.1=41...(24) QG2 VAL 69 - HG12 ILE 77 far 0 100 0 - 8.0-9.7 QG2 ILE 90 - HG12 ILE 77 far 0 100 0 - 8.8-17.0 HG2 LYS 52 - HG12 ILE 77 far 0 93 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 9976 from cnoeabs.peaks (0.31, 0.58, 13.39 ppm; 3.69 A): 1 out of 3 assignments used, quality = 0.98: QG1 VAL 21 + QD1 ILE 77 OK 98 100 100 98 3.7-4.1 9972/2465=48...(16) QG2 VAL 76 - QD1 ILE 77 far 0 98 0 - 5.3-5.8 QD2 LEU 55 - QD1 ILE 77 far 0 87 0 - 8.3-9.8 Violated in 20 structures by 0.16 A. Peak 9977 from cnoeabs.peaks (0.93, 0.58, 13.39 ppm; 4.06 A): 2 out of 7 assignments used, quality = 0.99: QG1 VAL 76 + QD1 ILE 77 OK 96 99 100 97 3.2-4.8 4.2/2462=51...(18) QG2 THR 74 + QD1 ILE 77 OK 75 77 100 97 4.4-5.0 3.2/8497=64, 9956=27...(14) QG1 VAL 14 - QD1 ILE 77 poor 19 96 20 - 5.3-6.5 HG3 LYS 52 - QD1 ILE 77 far 0 99 0 - 7.5-10.0 HB2 LEU 15 - QD1 ILE 77 far 0 85 0 - 8.4-9.4 QG2 VAL 103 - QD1 ILE 77 far 0 63 0 - 8.5-10.5 QG2 ILE 67 - QD1 ILE 77 far 0 73 0 - 8.9-9.4 Violated in 17 structures by 0.09 A. Peak 9978 from cnoeabs.peaks (3.82, 0.58, 13.39 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.97: HA ALA 73 + QD1 ILE 77 OK 97 100 100 97 3.5-4.3 2.1/10788=59...(12) HB2 PHE 79 - QD1 ILE 77 far 0 82 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 9979 from cnoeabs.peaks (3.54, -0.33, 14.52 ppm; 4.39 A): 2 out of 5 assignments used, quality = 1.00: HA THR 74 + QG2 ILE 77 OK 100 100 100 100 4.1-4.2 9907=95, 2338/2.1=89...(16) HA PRO 43 + QG2 ILE 77 OK 33 82 75 53 5.0-6.2 1212/2465=17...(5) HA TRP 48 - QG2 ILE 77 poor 12 59 20 - 5.6-6.8 HD2 PRO 43 - QG2 ILE 77 far 5 98 5 - 5.5-8.1 HA VAL 76 - QG2 ILE 77 far 0 90 0 - 6.1-6.1 Violated in 0 structures by 0.00 A. Peak 9981 from cnoeabs.peaks (4.38, -0.33, 14.52 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.99: HA ASN 78 + QG2 ILE 77 OK 99 100 100 99 3.3-3.6 8516=97, ~2437=25...(8) HA ASP 82 - QG2 ILE 77 far 0 68 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 9983 from cnoeabs.peaks (0.95, 3.40, 66.01 ppm; 4.38 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 76 + HA ILE 77 OK 99 100 100 99 3.0-3.6 8500/8870=60...(13) QG1 VAL 14 + HA ILE 77 OK 80 100 95 84 4.7-5.9 2.1/2422=38...(8) QG2 THR 74 - HA ILE 77 far 0 97 0 - 6.4-6.8 HB2 LEU 15 - HA ILE 77 far 0 99 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 9985 from cnoeabs.peaks (9.45, 4.38, 55.64 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.96: H GLN 81 + HA ASN 78 OK 96 100 100 96 3.5-3.8 4.0/9989=67, 9996/3.6=53...(8) Violated in 0 structures by 0.00 A. Peak 9989 from cnoeabs.peaks (2.66, 4.38, 55.64 ppm; 4.08 A): 1 out of 3 assignments used, quality = 0.64: HB3 GLN 81 + HA ASN 78 OK 64 77 100 83 2.9-4.3 4.0/9985=39, 10610=35...(8) HB2 ASP 82 - HA ASN 78 far 5 93 5 - 5.4-8.7 HE2 LYS 84 - HA ASN 78 far 0 65 0 - 7.5-11.5 Violated in 1 structures by 0.01 A. Peak 9990 from cnoeabs.peaks (0.95, 2.84, 37.16 ppm; 5.20 A): 2 out of 3 assignments used, quality = 0.99: QG2 THR 74 + HB2 ASN 78 OK 99 99 100 100 3.6-4.2 8482/3.5=93, 9991/1.8=87...(10) QG1 VAL 76 + HB2 ASN 78 OK 28 99 100 29 5.7-6.5 2345/4.1=12, 2.1/9499=10 QG1 VAL 14 - HB2 ASN 78 far 0 100 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 9991 from cnoeabs.peaks (0.96, 2.90, 37.16 ppm; 4.92 A): 1 out of 3 assignments used, quality = 1.00: QG2 THR 74 + HB3 ASN 78 OK 100 100 100 100 4.5-5.3 8482/3.5=90, 8515/3.5=80...(11) QG1 VAL 76 - HB3 ASN 78 far 0 96 0 - 6.9-7.6 QG1 VAL 14 - HB3 ASN 78 far 0 99 0 - 9.6-10.6 Violated in 9 structures by 0.07 A. Peak 9992 from cnoeabs.peaks (6.94, 3.67, 40.05 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: HZ PHE 99 + HB3 PHE 79 OK 100 100 100 100 2.0-5.1 8517/1.8=65...(15) Violated in 1 structures by 0.04 A. Peak 9997 from cnoeabs.peaks (1.56, 3.77, 62.23 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.99: HB3 LEU 83 + HA TRP 80 OK 99 99 100 99 3.2-5.2 3.0/9998=60...(8) HG13 ILE 77 - HA TRP 80 far 0 99 0 - 7.9-8.7 Violated in 12 structures by 0.14 A. Peak 9998 from cnoeabs.peaks (1.35, 3.77, 62.23 ppm; 4.49 A): 1 out of 5 assignments used, quality = 0.99: HG LEU 83 + HA TRP 80 OK 99 100 100 100 2.1-3.2 3.0/9997=63...(14) HG3 LYS 84 - HA TRP 80 poor 8 92 30 31 4.8-8.7 5.1/10006=21, 1.8/9999=9 HG3 LYS 88 - HA TRP 80 far 0 70 0 - 6.6-9.9 HD3 LYS 84 - HA TRP 80 far 0 96 0 - 6.8-9.0 HB2 LYS 88 - HA TRP 80 far 0 65 0 - 7.2-9.6 Violated in 0 structures by 0.00 A. Peak 9999 from cnoeabs.peaks (1.24, 3.77, 62.23 ppm; 5.15 A): 1 out of 2 assignments used, quality = 1.00: HB2 LEU 83 + HA TRP 80 OK 100 100 100 100 2.9-4.7 1.8/9997=92, 3.0/9998=73...(9) HG2 LYS 84 - HA TRP 80 poor 17 65 50 52 4.8-8.7 5.1/10006=27...(6) Violated in 0 structures by 0.00 A. Peak 10004 from cnoeabs.peaks (0.60, 3.77, 62.23 ppm; 3.61 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 83 + HA TRP 80 OK 99 100 100 99 1.9-3.4 10576=50, 2.1/10580=44...(16) QD2 LEU 83 + HA TRP 80 OK 58 59 100 97 3.7-4.7 2.1/9998=44, 3.1/9997=39...(13) QD1 ILE 77 - HA TRP 80 far 0 96 0 - 8.3-8.9 QD2 LEU 12 - HA TRP 80 far 0 84 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 10006 from cnoeabs.peaks (7.67, 3.77, 62.23 ppm; 4.20 A): 2 out of 4 assignments used, quality = 1.00: * QD PHE 79 + HA TRP 80 OK 97 98 100 100 3.3-4.7 7160/2.9=61, 5668=43...(30) H LYS 84 + HA TRP 80 OK 90 96 100 94 4.3-5.2 4.5/10980=43...(11) HE3 TRP 16 - HA TRP 80 far 15 100 15 - 5.0-6.9 HD21 ASN 20 - HA TRP 80 far 0 59 0 - 9.8-12.8 Violated in 1 structures by 0.00 A. Peak 10007 from cnoeabs.peaks (7.47, 3.77, 62.23 ppm; 3.80 A): 2 out of 3 assignments used, quality = 0.98: * HZ2 TRP 16 + HA TRP 80 OK 91 100 95 96 3.2-5.4 2.5/10008=68...(14) HZ3 TRP 16 + HA TRP 80 OK 78 87 95 95 2.7-5.3 2.4/10008=69...(12) HE22 GLN 89 - HA TRP 80 far 0 70 0 - 5.9-15.2 Violated in 6 structures by 0.03 A. Peak 10008 from cnoeabs.peaks (7.35, 3.77, 62.23 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.94: * HH2 TRP 16 + HA TRP 80 OK 94 100 100 94 2.2-3.2 11037/2.9=44...(13) HE22 GLN 81 - HA TRP 80 far 0 94 0 - 6.7-9.5 Violated in 0 structures by 0.00 A. Peak 10010 from cnoeabs.peaks (2.52, 2.90, 37.51 ppm; 5.33 A): 2 out of 4 assignments used, quality = 0.98: HG3 GLN 86 + HB2 ASN 85 OK 98 98 100 99 3.1-5.2 7501/7493=79, 10027=55...(11) HG3 GLN 81 + HB3 ASN 78 OK 27 67 50 80 4.2-7.7 ~9989=50, ~10610=29...(5) HG3 GLN 81 - HB2 ASN 85 poor 16 92 30 57 6.0-9.7 10644/3.5=29...(3) HG3 GLN 86 - HB3 ASN 78 far 0 75 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 10011 from cnoeabs.peaks (2.28, 2.90, 37.51 ppm; 5.12 A): 4 out of 5 assignments used, quality = 1.00: HG2 GLN 86 + HB2 ASN 85 OK 96 100 100 96 3.8-6.1 3352/7493=73...(9) HB3 GLU 75 + HB3 ASN 78 OK 60 75 80 100 5.6-6.9 3.0/2359=88, ~2358=64...(14) HB2 GLN 86 + HB2 ASN 85 OK 57 95 65 92 5.2-7.3 4.0/7493=69...(7) HB2 GLU 75 + HB3 ASN 78 OK 30 75 40 100 5.8-7.0 3.0/2359=88, ~2358=64...(14) HG2 GLN 89 - HB2 ASN 85 far 0 65 0 - 8.3-13.7 Violated in 0 structures by 0.00 A. Peak 10018 from cnoeabs.peaks (8.78, 2.50, 34.08 ppm; 5.24 A): 2 out of 3 assignments used, quality = 0.98: H ASN 85 + HG3 GLN 86 OK 96 98 100 99 3.3-3.6 7491/7501=85...(9) H ASN 85 + HG3 GLN 81 OK 32 92 65 53 5.4-8.2 10391/10384=21...(4) H ILE 90 - HG3 GLN 86 far 0 99 0 - 8.1-12.0 Violated in 0 structures by 0.00 A. Peak 10022 from cnoeabs.peaks (2.88, 2.27, 29.86 ppm; 4.96 A): 4 out of 5 assignments used, quality = 1.00: HE3 LYS 88 + HB2 GLN 86 OK 100 100 100 100 2.7-5.4 1.8/10083=66...(21) HE2 LYS 88 + HB2 GLN 86 OK 100 100 100 100 3.4-5.5 10083=66, 3.8/10037=65...(21) HB3 ASN 78 + HB3 GLU 75 OK 59 74 80 100 5.6-6.9 2359/3.0=72, ~2358=60...(15) HB2 ASN 85 + HB2 GLN 86 OK 57 96 65 92 5.2-7.3 7493/4.0=63...(8) HB3 ASN 78 - HB2 GLU 75 poor 15 74 20 - 5.8-7.0 Violated in 0 structures by 0.00 A. Peak 10023 from cnoeabs.peaks (3.67, 2.27, 29.86 ppm; 5.00 A): 3 out of 4 assignments used, quality = 0.99: HA LEU 83 + HB2 GLN 86 OK 96 96 100 100 2.2-4.2 10025/1.8=74...(20) HB3 PHE 79 + HB2 GLU 75 OK 52 85 100 62 4.5-6.2 2398/9962=36...(4) HB3 PHE 79 + HB3 GLU 75 OK 52 84 100 61 4.3-6.0 2398/9962=35...(4) HB3 PHE 79 - HB2 GLN 86 far 0 100 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 10025 from cnoeabs.peaks (3.69, 1.83, 29.86 ppm; 4.65 A): 1 out of 5 assignments used, quality = 1.00: HA LEU 83 + HB3 GLN 86 OK 100 100 100 100 2.0-4.0 10579/10566=74...(21) HD2 PRO 35 - HB3 GLU 110 far 5 99 5 - 4.3-27.4 HB3 SER 38 - HB3 GLU 110 far 0 97 0 - 6.5-27.4 HB3 SER 34 - HB3 GLU 110 far 0 62 0 - 7.5-29.8 HB3 PHE 79 - HB3 GLN 86 far 0 88 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 10026 from cnoeabs.peaks (3.67, 2.50, 34.08 ppm; 5.10 A): 1 out of 4 assignments used, quality = 0.90: HA LEU 83 + HG3 GLN 86 OK 90 91 100 100 2.1-3.5 10021/7501=59...(13) HB3 PHE 79 - HG3 GLN 81 far 0 96 0 - 6.9-9.7 HA LEU 83 - HG3 GLN 81 far 0 84 0 - 7.6-9.6 HB3 PHE 79 - HG3 GLN 86 far 0 100 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 10027 from cnoeabs.peaks (2.90, 2.50, 34.08 ppm; 4.65 A): 2 out of 6 assignments used, quality = 1.00: HB2 ASN 85 + HG3 GLN 86 OK 98 100 100 98 3.1-5.2 7493/7501=66, 10010=45...(12) HE2 LYS 88 + HG3 GLN 86 OK 77 92 85 98 5.1-7.2 10083/3.0=55...(15) HB3 ASN 78 - HG3 GLN 81 poor 19 96 20 - 4.2-7.7 HE3 LYS 88 - HG3 GLN 86 far 10 96 10 - 5.2-7.1 HB2 ASN 85 - HG3 GLN 81 far 5 96 5 - 6.0-9.7 HB3 ASN 78 - HG3 GLN 86 far 0 100 0 - 9.9-12.2 Violated in 5 structures by 0.03 A. Peak 10028 from cnoeabs.peaks (2.89, 1.83, 29.86 ppm; 4.53 A): 3 out of 3 assignments used, quality = 1.00: HE3 LYS 88 + HB3 GLN 86 OK 99 99 100 100 3.9-5.2 3.8/10086=58...(20) HE2 LYS 88 + HB3 GLN 86 OK 98 98 100 100 2.8-5.3 10083/1.8=64...(20) HB2 ASN 85 + HB3 GLN 86 OK 48 99 55 88 5.1-6.8 7493/7499=63...(7) Violated in 0 structures by 0.00 A. Peak 10037 from cnoeabs.peaks (1.33, 2.27, 29.86 ppm; 4.49 A): 1 out of 8 assignments used, quality = 0.99: HG3 LYS 88 + HB2 GLN 86 OK 99 99 100 100 2.1-3.6 10086/1.8=85, 10081=68...(25) HG LEU 83 - HB2 GLN 86 far 9 91 10 - 5.5-7.2 HB3 LYS 98 - HB3 GLU 75 far 0 73 0 - 8.0-11.3 HB3 LYS 98 - HB2 GLU 75 far 0 73 0 - 8.1-10.9 QB ALA 93 - HB3 GLU 75 far 0 75 0 - 9.4-17.2 HG LEU 83 - HB3 GLU 75 far 0 71 0 - 9.8-11.1 QB ALA 93 - HB2 GLU 75 far 0 75 0 - 10.0-16.7 HG LEU 83 - HB2 GLU 75 far 0 72 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 10038 from cnoeabs.peaks (1.33, 1.83, 29.86 ppm; 4.19 A): 2 out of 3 assignments used, quality = 1.00: HG3 LYS 88 + HB3 GLN 86 OK 98 98 100 100 2.2-3.9 10086=96, 10037/1.8=69...(25) HG LEU 83 + HB3 GLN 86 OK 86 94 95 96 4.7-7.0 2.1/10566=71...(11) HD3 LYS 84 - HB3 GLN 86 far 0 61 0 - 7.5-11.1 Violated in 0 structures by 0.00 A. Peak 10039 from cnoeabs.peaks (0.56, 1.83, 29.86 ppm; 4.99 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 83 + HB3 GLN 86 OK 100 100 100 100 2.6-4.2 10566=100...(20) QD1 LEU 83 + HB3 GLN 86 OK 61 61 100 100 4.8-6.4 2.1/10566=90...(14) Violated in 0 structures by 0.00 A. Peak 10040 from cnoeabs.peaks (1.34, 2.29, 34.08 ppm; 5.10 A): 2 out of 16 assignments used, quality = 0.96: HG3 LYS 88 + HG2 GLN 86 OK 91 91 100 100 4.5-5.9 10086/3.0=76...(22) QB ALA 93 + HG2 GLN 96 OK 61 61 100 100 4.2-5.8 10137/3.0=65, ~2583=60...(13) HG3 LYS 88 - HG2 GLN 89 poor 17 48 35 - 4.8-8.2 HG LEU 83 - HG2 GLN 89 poor 11 56 20 - 4.5-10.7 HG LEU 83 - HG2 GLN 86 far 10 99 10 - 6.0-7.5 HB3 LYS 98 - HG2 GLN 96 far 6 58 10 - 6.2-8.4 HG3 LYS 84 - HG2 GLN 89 far 5 35 15 - 3.8-13.5 HD3 LYS 84 - HG2 GLN 89 far 4 39 10 - 5.3-15.3 QB ALA 93 - HG2 GLN 89 far 0 38 0 - 8.3-13.6 HG3 LYS 84 - HG2 GLN 86 far 0 71 0 - 8.4-9.8 HB2 LYS 13 - HG2 GLN 72 far 0 45 0 - 8.6-11.9 HD3 LYS 84 - HG2 GLN 86 far 0 79 0 - 8.8-11.5 HG3 LYS 88 - HG2 GLN 96 far 0 74 0 - 9.2-18.3 HB3 LYS 98 - HG2 GLN 89 far 0 36 0 - 9.4-15.2 QB ALA 93 - HG2 GLN 72 far 0 50 0 - 9.7-16.5 QB ALA 64 - HG2 GLN 72 far 0 46 0 - 9.9-11.9 Violated in 1 structures by 0.00 A. Peak 10042 from cnoeabs.peaks (1.35, 2.50, 34.08 ppm; 5.49 A): 4 out of 7 assignments used, quality = 1.00: HG LEU 83 + HG3 GLN 86 OK 98 100 100 98 4.6-6.1 3.7/10026=69, ~10566=63...(9) HG3 LYS 88 + HG3 GLN 86 OK 85 85 100 100 4.3-6.1 10037/3.0=77...(19) HD3 LYS 84 + HG3 GLN 81 OK 27 79 70 50 2.8-9.7 9770/3.5=32, ~10608=12...(5) HG3 LYS 84 + HG3 GLN 81 OK 24 72 60 55 2.7-9.3 9770/3.5=23, ~3236=22...(7) HG3 LYS 84 - HG3 GLN 86 far 8 79 10 - 6.8-8.3 HG LEU 83 - HG3 GLN 81 far 0 96 0 - 7.2-8.7 HD3 LYS 84 - HG3 GLN 86 far 0 85 0 - 7.4-9.9 Violated in 0 structures by 0.00 A. Peak 10052 from cnoeabs.peaks (3.80, 4.28, 53.92 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.87: HA LYS 84 + HA ASN 87 OK 87 100 100 88 4.4-5.1 10051/3370=64...(5) HA TRP 80 - HA ASN 87 far 0 82 0 - 8.6-10.5 Violated in 20 structures by 0.56 A. Peak 10058 from cnoeabs.peaks (2.28, 3.11, 36.95 ppm; 4.74 A): 3 out of 9 assignments used, quality = 0.99: HB2 GLN 86 + HB3 ASN 87 OK 82 98 100 84 5.7-6.1 3342/3384=64...(4) HB3 GLN 72 + HB3 ASN 71 OK 81 98 100 83 4.1-5.9 2294/6993=78, ~9853=20 HG2 GLN 72 + HB3 ASN 71 OK 76 92 100 83 5.5-6.1 2303/6993=76, ~9853=26 HG2 GLN 89 - HB3 ASN 87 lone 6 73 45 18 4.5-8.5 10069/3390=11...(3) HB2 GLU 75 - HB3 ASN 71 far 0 97 0 - 6.3-7.8 HB3 GLU 75 - HB3 ASN 71 far 0 97 0 - 6.4-9.3 HG3 GLU 101 - HB3 ASN 71 far 0 98 0 - 6.9-9.3 HG2 GLU 101 - HB3 ASN 71 far 0 98 0 - 7.5-9.8 HG2 GLN 86 - HB3 ASN 87 far 0 100 0 - 7.5-7.9 Violated in 2 structures by 0.01 A. Peak 10061 from cnoeabs.peaks (3.68, 1.39, 35.33 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 83 + HB2 LYS 88 OK 100 100 100 100 4.3-5.7 10063/1.8=79...(25) HB3 PHE 79 - HB2 LYS 88 far 0 96 0 - 8.9-12.4 Violated in 18 structures by 0.53 A. Peak 10062 from cnoeabs.peaks (4.27, 1.69, 35.33 ppm; 4.88 A): 3 out of 5 assignments used, quality = 1.00: HA ASN 87 + HB3 LYS 88 OK 93 99 95 99 5.1-6.4 3376/3413=88...(6) HA ALA 24 + HB VAL 25 OK 83 84 100 99 4.0-4.5 654/3.8=72, 10314=40...(17) HA GLN 86 + HB3 LYS 88 OK 59 65 90 100 5.9-6.8 3.0/10087=85, ~10086=42...(12) HA SER 38 - HB VAL 25 far 0 65 0 - 6.4-8.6 HA VAL 102 - HB VAL 25 far 0 69 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 10063 from cnoeabs.peaks (3.69, 1.69, 35.33 ppm; 4.26 A): 1 out of 6 assignments used, quality = 1.00: HA LEU 83 + HB3 LYS 88 OK 100 100 100 100 2.6-5.2 10579/10565=84...(25) HA LEU 55 - HB VAL 25 far 0 84 0 - 6.1-7.3 HB3 SER 38 - HB VAL 25 far 0 90 0 - 8.0-10.0 HA GLN 50 - HB VAL 25 far 0 91 0 - 8.0-9.8 HB3 PHE 79 - HB3 LYS 88 far 0 88 0 - 8.2-11.1 HD2 PRO 35 - HB VAL 25 far 0 92 0 - 10.0-12.5 Violated in 1 structures by 0.05 A. Peak 10064 from cnoeabs.peaks (3.69, 1.20, 24.94 ppm; 6.00 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 83 + HG2 LYS 88 OK 100 100 100 100 2.4-3.8 10063/3.0=95...(27) HA GLN 50 - HG13 ILE 23 far 0 42 0 - 8.8-9.7 HB3 PHE 79 - HG2 LYS 88 far 0 93 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 10066 from cnoeabs.peaks (3.69, 1.52, 28.76 ppm; 4.58 A): 2 out of 5 assignments used, quality = 1.00: HA LEU 83 + HD2 LYS 88 OK 100 100 100 100 2.9-6.0 10063/3.7=61...(25) HA LEU 83 + HD3 LYS 88 OK 100 100 100 100 3.2-5.8 10063/3.7=61...(25) HB3 PHE 79 - HD3 LYS 88 far 0 88 0 - 7.5-12.8 HB3 PHE 79 - HD2 LYS 88 far 0 88 0 - 7.8-12.1 HA GLN 96 - HD3 LYS 88 far 0 100 0 - 9.7-17.5 Violated in 7 structures by 0.17 A. Peak 10067 from cnoeabs.peaks (3.69, 2.88, 41.89 ppm; 4.62 A): 3 out of 9 assignments used, quality = 0.99: HA LEU 83 + HE2 LYS 88 OK 94 99 95 99 4.6-6.6 10063/4.8=48...(14) HA LEU 83 + HE3 LYS 88 OK 79 100 80 99 5.1-6.3 10063/4.8=48...(13) HA LEU 55 + HE2 LYS 58 OK 52 53 100 100 2.2-5.1 9565/3.0=66, 9564/3.9=54...(17) HB3 PHE 79 - HE2 LYS 88 far 0 82 0 - 8.2-11.8 HB3 PHE 79 - HE3 LYS 88 far 0 82 0 - 9.1-11.1 HD2 PRO 35 - HE2 LYS 58 far 0 57 0 - 9.3-11.7 HB3 SER 38 - HE2 LYS 58 far 0 56 0 - 9.5-12.2 HA GLN 96 - HE3 LYS 88 far 0 100 0 - 9.6-15.8 HA GLN 50 - HE2 LYS 58 far 0 57 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 10071 from cnoeabs.peaks (0.55, 4.50, 54.47 ppm; 4.21 A): 1 out of 1 assignment used, quality = 0.96: QD2 LEU 83 + HA LYS 88 OK 96 96 100 100 4.4-5.5 10073/3.0=78...(24) Violated in 20 structures by 0.53 A. Peak 10072 from cnoeabs.peaks (0.55, 1.39, 35.33 ppm; 3.49 A): 1 out of 1 assignment used, quality = 0.96: QD2 LEU 83 + HB2 LYS 88 OK 96 96 100 100 2.8-4.3 10565/1.8=80...(31) Violated in 5 structures by 0.08 A. Peak 10073 from cnoeabs.peaks (0.55, 1.69, 35.33 ppm; 3.22 A): 1 out of 2 assignments used, quality = 0.96: QD2 LEU 83 + HB3 LYS 88 OK 96 96 100 100 1.9-3.1 10565=96, 10072/1.8=62...(31) QD1 ILE 77 - HB VAL 25 far 0 53 0 - 8.0-9.7 Violated in 0 structures by 0.00 A. Peak 10074 from cnoeabs.peaks (0.57, 1.20, 24.94 ppm; 3.69 A): 3 out of 4 assignments used, quality = 1.00: QD2 LEU 83 + HG2 LYS 88 OK 100 100 100 100 2.0-3.6 10075/1.8=74...(30) QD1 LEU 83 + HG2 LYS 88 OK 48 70 70 99 3.9-5.5 ~10075=45, ~10565=34...(29) QD1 ILE 77 + HG13 ILE 23 OK 36 39 100 94 2.4-3.6 8512/2.1=49, 8513/1.8=44...(13) HB2 PRO 43 - HG13 ILE 23 far 0 40 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 10075 from cnoeabs.peaks (0.56, 1.32, 24.94 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 83 + HG3 LYS 88 OK 100 100 100 100 1.9-4.3 10565/3.0=66...(34) Violated in 10 structures by 0.16 A. Peak 10076 from cnoeabs.peaks (0.79, 1.32, 24.94 ppm; 4.20 A): 0 out of 1 assignment used, quality = 0.00: QG2 ILE 90 - HG3 LYS 88 poor 18 98 30 61 4.1-8.9 9053/3.8=44...(9) Violated in 19 structures by 2.27 A. Peak 10077 from cnoeabs.peaks (1.84, 1.39, 35.33 ppm; 4.61 A): 2 out of 3 assignments used, quality = 1.00: HB3 GLN 86 + HB2 LYS 88 OK 100 100 100 100 4.4-5.0 10087/1.8=90...(20) HB2 GLN 89 + HB2 LYS 88 OK 56 90 65 96 3.7-6.7 3499/4.4=51, 3.0/3403=37...(14) HB3 GLN 96 - HB2 LYS 88 far 0 65 0 - 8.8-16.1 Violated in 0 structures by 0.00 A. Peak 10078 from cnoeabs.peaks (2.26, 1.39, 35.33 ppm; 4.85 A): 3 out of 6 assignments used, quality = 1.00: HB2 GLN 86 + HB2 LYS 88 OK 100 100 100 100 4.4-5.3 ~10087=76, 10037/3437=76...(20) HG2 GLN 89 + HB2 LYS 88 OK 78 98 85 93 2.9-6.7 4.0/3403=33...(15) HG3 GLN 89 + HB2 LYS 88 OK 53 90 65 92 4.5-7.1 4.0/3403=33, 7579/4.4=31...(14) HG3 GLU 94 - HB2 LYS 88 far 5 100 5 - 4.8-14.3 HG2 GLN 86 - HB2 LYS 88 far 0 82 0 - 6.8-7.3 HG2 GLN 96 - HB2 LYS 88 far 0 100 0 - 7.5-16.8 Violated in 0 structures by 0.00 A. Peak 10079 from cnoeabs.peaks (2.25, 1.69, 35.33 ppm; 4.47 A): 3 out of 7 assignments used, quality = 1.00: HB2 GLN 86 + HB3 LYS 88 OK 96 96 100 100 4.1-4.9 1.8/10087=92...(20) HG2 GLN 89 + HB3 LYS 88 OK 87 100 95 92 4.1-6.1 4.9/7569=46, 4.0/3414=30...(15) HG3 GLN 89 + HB3 LYS 88 OK 57 97 65 91 4.0-7.3 4.9/7569=46, 4.0/3414=30...(15) HG2 GLN 86 - HB3 LYS 88 far 0 68 0 - 6.0-7.1 HG3 GLU 94 - HB3 LYS 88 far 0 100 0 - 6.3-14.9 HG3 GLU 54 - HB VAL 25 far 0 90 0 - 6.5-7.6 HG2 GLN 96 - HB3 LYS 88 far 0 96 0 - 9.0-17.4 Violated in 0 structures by 0.00 A. Peak 10080 from cnoeabs.peaks (2.27, 1.20, 24.94 ppm; 4.26 A): 2 out of 10 assignments used, quality = 1.00: HB2 GLN 86 + HG2 LYS 88 OK 99 99 100 100 1.9-3.0 10037/1.8=70, ~10086=56...(23) HG2 GLN 86 + HG2 LYS 88 OK 98 99 100 99 4.3-4.8 3.0/10670=46, ~10086=43...(20) HG3 GLN 89 - HG2 LYS 88 far 6 61 10 - 5.2-8.3 HG2 GLN 89 - HG2 LYS 88 far 0 81 0 - 5.8-7.4 HG3 GLU 94 - HG2 LYS 88 far 0 91 0 - 7.7-16.5 HG2 GLN 72 - HG13 ILE 23 far 0 37 0 - 8.9-12.5 HB3 GLN 49 - HG13 ILE 23 far 0 34 0 - 9.3-10.3 HG2 GLN 49 - HG13 ILE 23 far 0 34 0 - 9.3-11.5 HB3 GLN 72 - HG13 ILE 23 far 0 45 0 - 9.5-11.8 HG2 GLN 96 - HG2 LYS 88 far 0 99 0 - 9.8-19.2 Violated in 0 structures by 0.00 A. Peak 10081 from cnoeabs.peaks (2.27, 1.32, 24.94 ppm; 3.80 A): 2 out of 6 assignments used, quality = 1.00: HB2 GLN 86 + HG3 LYS 88 OK 100 100 100 100 2.1-3.6 1.8/10086=64, 10037=60...(25) HG2 GLN 86 + HG3 LYS 88 OK 46 93 50 99 4.5-5.9 3.0/10086=51...(22) HG2 GLN 89 - HG3 LYS 88 far 5 92 5 - 4.8-8.2 HG3 GLN 89 - HG3 LYS 88 far 0 77 0 - 5.9-9.0 HG3 GLU 94 - HG3 LYS 88 far 0 98 0 - 6.4-16.7 HG2 GLN 96 - HG3 LYS 88 far 0 100 0 - 9.2-18.3 Violated in 0 structures by 0.00 A. Peak 10082 from cnoeabs.peaks (2.26, 1.52, 28.76 ppm; 3.97 A): 3 out of 12 assignments used, quality = 1.00: HB2 GLN 86 + HD2 LYS 88 OK 100 100 100 100 2.1-4.8 10037/3.0=50...(28) HB2 GLN 86 + HD3 LYS 88 OK 100 100 100 100 3.3-5.0 10037/3.0=50...(28) HG2 GLN 86 + HD2 LYS 88 OK 53 82 65 99 3.6-7.0 3.0/10088=32...(26) HG2 GLN 89 - HD2 LYS 88 far 15 98 15 - 4.8-8.4 HG2 GLN 86 - HD3 LYS 88 far 8 82 10 - 4.6-6.7 HG3 GLN 89 - HD2 LYS 88 far 0 90 0 - 5.9-9.7 HG2 GLN 89 - HD3 LYS 88 far 0 98 0 - 5.9-7.9 HG3 GLN 89 - HD3 LYS 88 far 0 90 0 - 6.3-9.5 HG3 GLU 94 - HD3 LYS 88 far 0 100 0 - 6.5-14.2 HG2 GLN 96 - HD3 LYS 88 far 0 100 0 - 7.1-18.9 HG3 GLU 94 - HD2 LYS 88 far 0 100 0 - 7.7-15.4 HG2 GLN 96 - HD2 LYS 88 far 0 100 0 - 8.6-18.6 Violated in 0 structures by 0.00 A. Peak 10083 from cnoeabs.peaks (2.26, 2.88, 41.89 ppm; 3.33 A): 2 out of 13 assignments used, quality = 0.94: HB2 GLN 86 + HE2 LYS 88 OK 89 100 95 94 3.4-5.5 10037/3.8=29...(21) HB2 GLN 86 + HE3 LYS 88 OK 47 100 50 93 2.7-5.4 10037/3.8=29...(21) HG2 GLN 86 - HE2 LYS 88 far 9 88 10 - 4.4-6.8 HG2 GLN 89 - HE3 LYS 88 far 5 96 5 - 3.6-9.5 HG2 GLN 89 - HE2 LYS 88 far 5 95 5 - 4.4-10.1 HG2 GLN 86 - HE3 LYS 88 far 4 88 5 - 4.6-7.2 HG3 GLN 89 - HE3 LYS 88 far 0 84 0 - 5.1-10.2 HG3 GLU 54 - HE2 LYS 58 far 0 58 0 - 5.2-8.5 HG3 GLN 89 - HE2 LYS 88 far 0 83 0 - 5.6-10.6 HG3 GLU 94 - HE3 LYS 88 far 0 99 0 - 5.7-16.9 HG3 GLU 94 - HE2 LYS 88 far 0 99 0 - 6.6-15.6 HG2 GLN 96 - HE2 LYS 88 far 0 100 0 - 7.3-18.7 HG2 GLN 96 - HE3 LYS 88 far 0 100 0 - 8.8-17.4 Violated in 19 structures by 0.17 A. Peak 10084 from cnoeabs.peaks (0.55, 2.88, 41.89 ppm; 3.25 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 83 + HE3 LYS 88 OK 96 99 100 97 2.4-4.3 10578=40, 10075/3.8=35...(17) QD2 LEU 83 + HE2 LYS 88 OK 96 99 100 97 2.1-4.6 10578=40, 10075/3.8=35...(17) Violated in 14 structures by 0.25 A. Peak 10085 from cnoeabs.peaks (0.56, 1.52, 28.76 ppm; 3.14 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 83 + HD2 LYS 88 OK 99 100 100 99 2.0-4.5 10075/3.0=42, 10564=40...(28) QD2 LEU 83 + HD3 LYS 88 OK 89 100 90 99 1.9-4.9 10075/3.0=42...(28) Violated in 7 structures by 0.24 A. Peak 10086 from cnoeabs.peaks (1.85, 1.32, 24.94 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.98: HB3 GLN 86 + HG3 LYS 88 OK 98 98 100 100 2.2-3.9 1.8/10037=68...(25) HB2 GLN 89 - HG3 LYS 88 far 0 97 0 - 6.1-8.4 Violated in 0 structures by 0.00 A. Peak 10087 from cnoeabs.peaks (1.83, 1.69, 35.33 ppm; 3.79 A): 1 out of 3 assignments used, quality = 0.99: HB3 GLN 86 + HB3 LYS 88 OK 99 100 100 100 3.1-5.1 10566/10565=49...(22) HB2 GLN 89 - HB3 LYS 88 far 10 70 15 - 3.7-6.7 HB3 LEU 12 - HB VAL 25 far 0 53 0 - 6.5-8.0 Violated in 2 structures by 0.10 A. Peak 10088 from cnoeabs.peaks (1.83, 1.52, 28.76 ppm; 3.77 A): 2 out of 4 assignments used, quality = 1.00: HB3 GLN 86 + HD2 LYS 88 OK 100 100 100 100 2.3-4.8 10087/3.7=47...(28) HB3 GLN 86 + HD3 LYS 88 OK 100 100 100 100 2.7-4.8 10087/3.7=47...(28) HB2 GLN 89 - HD2 LYS 88 far 4 77 5 - 5.2-9.5 HB2 GLN 89 - HD3 LYS 88 far 0 77 0 - 5.4-9.4 Violated in 4 structures by 0.01 A. Peak 10089 from cnoeabs.peaks (1.82, 2.88, 41.89 ppm; 4.08 A): 2 out of 5 assignments used, quality = 1.00: HB3 GLN 86 + HE3 LYS 88 OK 98 99 100 100 3.9-5.2 ~10083=42, 10087/4.8=41...(20) HB3 GLN 86 + HE2 LYS 88 OK 98 98 100 100 2.8-5.3 1.8/10083=60...(20) HB2 GLN 89 - HE3 LYS 88 far 0 61 0 - 5.8-10.1 HB2 GLN 89 - HE2 LYS 88 far 0 61 0 - 6.8-10.4 HB3 GLU 56 - HE2 LYS 58 far 0 54 0 - 8.4-10.6 Violated in 10 structures by 0.04 A. Peak 10093 from cnoeabs.peaks (2.26, 1.31, 17.65 ppm; 3.85 A): 2 out of 9 assignments used, quality = 1.00: HG3 GLU 94 + QB ALA 93 OK 100 100 100 100 3.7-4.1 10116=91, 1.8/10113=69...(8) HG2 GLN 96 + QB ALA 93 OK 39 100 40 98 4.2-5.8 3.0/10094=51, ~2583=33...(13) HG3 GLN 89 - QB ALA 93 far 0 90 0 - 7.2-13.3 HG2 GLN 89 - QB ALA 93 far 0 98 0 - 8.3-13.6 HG3 GLU 101 - QB ALA 93 far 0 85 0 - 8.6-14.6 HG2 GLU 101 - QB ALA 93 far 0 87 0 - 9.3-15.1 HB3 GLU 75 - QB ALA 93 far 0 98 0 - 9.4-17.2 HG2 GLN 72 - QB ALA 93 far 0 65 0 - 9.7-16.5 HB2 GLU 75 - QB ALA 93 far 0 98 0 - 10.0-16.7 Violated in 14 structures by 0.03 A. Peak 10094 from cnoeabs.peaks (1.85, 1.31, 17.65 ppm; 4.26 A): 1 out of 5 assignments used, quality = 0.87: HB3 GLN 96 + QB ALA 93 OK 87 92 95 99 4.1-6.1 2583/2.1=69, ~2582=52...(11) HB2 GLN 89 - QB ALA 93 far 0 100 0 - 7.2-12.3 HB VAL 76 - QB ALA 93 far 0 100 0 - 7.9-15.3 HB VAL 103 - QB ALA 93 far 0 95 0 - 8.1-14.8 HB3 LEU 12 - QB ALA 93 far 0 99 0 - 9.4-16.7 Violated in 18 structures by 0.59 A. Peak 10095 from cnoeabs.peaks (3.86, 1.31, 17.65 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.93: HA GLU 94 + QB ALA 93 OK 93 94 100 99 3.7-3.8 3.0/7179=68, 10111=58...(10) HB3 SER 107 - QB ALA 93 far 0 100 0 - 7.8-15.0 HB2 SER 107 - QB ALA 93 far 0 68 0 - 8.2-15.9 Violated in 12 structures by 0.02 A. Peak 10097 from cnoeabs.peaks (7.54, 1.31, 17.65 ppm; 4.98 A): 1 out of 2 assignments used, quality = 1.00: H ALA 95 + QB ALA 93 OK 100 100 100 100 4.3-4.8 7185/7179=91...(6) H LEU 83 - QB ALA 93 far 0 93 0 - 9.7-16.2 Violated in 0 structures by 0.00 A. Peak 10099 from cnoeabs.peaks (7.96, 1.31, 17.65 ppm; 5.16 A): 1 out of 2 assignments used, quality = 0.99: H GLN 96 + QB ALA 93 OK 99 99 100 100 4.2-5.0 7200/2.1=92...(8) H VAL 76 - QB ALA 93 far 0 96 0 - 8.8-16.1 Violated in 0 structures by 0.00 A. Peak 10103 from cnoeabs.peaks (7.10, 2.25, 36.98 ppm; 5.41 A): 0 out of 3 assignments used, quality = 0.00: H LYS 98 - HG3 GLU 94 far 15 100 15 - 6.4-7.8 H LYS 98 - HG3 GLU 101 far 0 48 0 - 8.5-10.7 H LYS 98 - HG2 GLU 101 far 0 50 0 - 9.3-10.4 Violated in 20 structures by 1.42 A. Peak 10111 from cnoeabs.peaks (1.31, 3.87, 58.54 ppm; 4.31 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 93 + HA GLU 94 OK 100 100 100 100 3.7-3.8 10095=94, 7179/3.0=84...(10) HB3 LYS 98 - HA GLU 94 poor 4 100 20 21 4.6-7.8 10139/10140=20 HG3 LYS 88 - HA GLU 94 far 0 99 0 - 8.8-15.6 Violated in 0 structures by 0.00 A. Peak 10113 from cnoeabs.peaks (1.32, 2.15, 36.98 ppm; 4.07 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 93 + HG2 GLU 94 OK 99 100 100 100 3.2-3.9 10116/1.8=78...(8) HB3 LYS 98 - HG2 GLU 94 far 0 99 0 - 6.6-10.1 HG3 LYS 88 - HG2 GLU 94 far 0 100 0 - 7.0-16.0 HG LEU 83 - HG2 GLU 94 far 0 71 0 - 9.0-14.6 Violated in 0 structures by 0.00 A. Peak 10114 from cnoeabs.peaks (0.80, 2.15, 36.98 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.57: QG2 ILE 90 + HG2 GLU 94 OK 57 95 60 100 2.7-8.6 10117/1.8=78...(34) QD1 ILE 11 - HG2 GLU 94 far 0 73 0 - 9.8-18.3 Violated in 11 structures by 1.25 A. Peak 10115 from cnoeabs.peaks (0.67, 2.15, 36.98 ppm; 3.65 A): 1 out of 1 assignment used, quality = 0.64: QD1 ILE 90 + HG2 GLU 94 OK 64 99 65 98 1.9-8.9 10118/1.8=63...(33) Violated in 14 structures by 1.40 A. Peak 10116 from cnoeabs.peaks (1.32, 2.25, 36.98 ppm; 3.97 A): 1 out of 8 assignments used, quality = 0.99: QB ALA 93 + HG3 GLU 94 OK 99 100 100 100 3.7-4.1 10113/1.8=73, 10093=72...(8) HB3 LYS 98 - HG3 GLU 94 far 0 99 0 - 6.1-9.6 HG3 LYS 88 - HG3 GLU 94 far 0 100 0 - 6.4-16.7 QB ALA 93 - HG3 GLU 101 far 0 49 0 - 8.6-14.6 HB3 LYS 98 - HG3 GLU 101 far 0 48 0 - 8.6-11.5 HG LEU 83 - HG3 GLU 94 far 0 71 0 - 8.7-14.9 QB ALA 93 - HG2 GLU 101 far 0 50 0 - 9.3-15.1 HB3 LYS 98 - HG2 GLU 101 far 0 49 0 - 9.9-11.0 Violated in 14 structures by 0.03 A. Peak 10117 from cnoeabs.peaks (0.80, 2.25, 36.98 ppm; 4.23 A): 1 out of 9 assignments used, quality = 0.52: QG2 ILE 90 + HG3 GLU 94 OK 52 95 55 99 3.8-10.0 10114/1.8=76...(30) QD1 ILE 11 - HG3 GLU 101 far 0 30 0 - 8.3-10.6 QD1 ILE 11 - HG2 GLU 101 far 0 31 0 - 8.5-10.1 QD1 ILE 11 - HG3 GLU 94 far 0 73 0 - 8.8-18.5 QG2 VAL 69 - HG3 GLU 101 far 0 42 0 - 8.8-10.6 QG2 ILE 28 - HG2 GLU 101 far 0 45 0 - 9.3-13.3 QG2 ILE 28 - HG3 GLU 101 far 0 44 0 - 9.4-14.2 QG2 VAL 69 - HG2 GLU 101 far 0 43 0 - 9.5-10.8 QG2 ILE 23 - HG3 GLU 101 far 0 49 0 - 9.8-11.0 Violated in 14 structures by 1.73 A. Peak 10118 from cnoeabs.peaks (0.68, 2.25, 36.98 ppm; 3.93 A): 1 out of 4 assignments used, quality = 0.55: QD1 ILE 90 + HG3 GLU 94 OK 55 92 60 99 3.2-10.2 10115/1.8=78...(31) QD1 ILE 28 - HG3 GLU 101 far 0 49 0 - 8.0-11.6 QD1 ILE 28 - HG2 GLU 101 far 0 51 0 - 8.1-11.0 QD1 ILE 90 - HG3 GLU 101 far 0 41 0 - 9.8-18.4 Violated in 14 structures by 1.59 A. Peak 10123 from cnoeabs.peaks (1.14, 3.47, 55.19 ppm; 4.21 A): 2 out of 3 assignments used, quality = 0.97: HB2 LYS 98 + HA ALA 95 OK 93 100 95 99 2.0-8.2 10152=83, 1.8/8523=76...(8) HD3 LYS 98 + HA ALA 95 OK 56 82 75 91 4.0-11.8 3.5/8523=54...(9) HB VAL 14 - HA ALA 95 far 0 94 0 - 7.2-13.4 Violated in 1 structures by 0.19 A. Peak 10124 from cnoeabs.peaks (0.67, -0.02, 15.59 ppm; 3.82 A): 1 out of 2 assignments used, quality = 0.74: QD1 ILE 90 + QB ALA 95 OK 74 99 75 99 1.9-7.0 10933=82, 8522/2.1=71...(15) QG2 VAL 21 - QB ALA 95 far 0 82 0 - 5.6-11.5 Violated in 12 structures by 0.86 A. Peak 10129 from cnoeabs.peaks (7.68, -0.02, 15.59 ppm; 4.23 A): 3 out of 4 assignments used, quality = 0.91: H GLU 94 + QB ALA 95 OK 60 68 100 89 4.1-4.6 7185/2.9=53, 10109=45...(6) QD PHE 79 + QB ALA 95 OK 60 100 65 92 3.8-11.2 10133/2.1=54...(10) HE3 TRP 16 + QB ALA 95 OK 45 100 70 65 3.0-11.7 5.0/10934=26...(7) H LYS 84 - QB ALA 95 far 0 88 0 - 8.2-16.4 Violated in 4 structures by 0.01 A. Peak 10130 from cnoeabs.peaks (7.29, -0.02, 15.59 ppm; 3.60 A): 3 out of 6 assignments used, quality = 0.96: QD PHE 99 + QB ALA 95 OK 76 100 95 80 3.3-9.3 10856=39, 10845/11120=27...(11) QE PHE 104 + QB ALA 95 OK 71 96 95 79 1.9-7.9 2.2/10131=44...(8) QE PHE 79 + QB ALA 95 OK 47 99 60 80 2.0-9.9 10685/10124=44...(7) H PHE 99 - QB ALA 95 poor 8 61 45 30 4.1-7.6 4.5/10856=26, 11258/4.8=6 HE22 GLN 86 - QB ALA 95 far 0 88 0 - 6.3-14.5 HE3 TRP 80 - QB ALA 95 far 0 100 0 - 6.9-17.1 Violated in 1 structures by 0.19 A. Peak 10131 from cnoeabs.peaks (6.84, -0.02, 15.59 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.85: HZ PHE 104 + QB ALA 95 OK 85 93 95 96 2.0-9.4 11120=71, 10845/10856=41...(11) HZ2 TRP 80 - QB ALA 95 far 0 75 0 - 9.4-18.2 Violated in 1 structures by 0.24 A. Peak 10132 from cnoeabs.peaks (7.10, 3.47, 55.19 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.94: H LYS 98 + HA ALA 95 OK 94 99 95 100 2.7-6.7 10150=98, 7248/10154=69...(4) Violated in 1 structures by 0.10 A. Peak 10133 from cnoeabs.peaks (7.69, 3.47, 55.19 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.61: QD PHE 79 + HA ALA 95 OK 61 100 65 94 4.7-13.6 10838/2.1=55...(11) HE3 TRP 16 - HA ALA 95 poor 20 99 20 - 5.4-15.1 Violated in 19 structures by 1.51 A. Peak 10136 from cnoeabs.peaks (1.31, 1.72, 28.40 ppm; 5.18 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 93 + HB2 GLN 96 OK 100 100 100 100 3.6-5.7 10094/1.8=96...(10) HB3 LYS 98 - HB2 GLN 96 poor 20 100 40 50 4.4-7.9 10135/7207=29, 10139/4.1=29 Violated in 3 structures by 0.04 A. Peak 10137 from cnoeabs.peaks (1.33, 1.87, 28.40 ppm; 5.14 A): 1 out of 4 assignments used, quality = 0.93: QB ALA 93 + HB3 GLN 96 OK 93 93 100 100 4.1-6.1 2.1/2583=98, 10094=85...(11) HB3 LYS 98 - HB3 GLN 96 far 14 91 15 - 5.2-8.0 HD3 LYS 58 - HB2 GLU 56 far 0 23 0 - 6.9-9.7 HB2 LYS 13 - HB3 GLN 96 far 0 88 0 - 9.9-17.9 Violated in 2 structures by 0.07 A. Peak 10143 from cnoeabs.peaks (7.28, 3.81, 56.41 ppm; 4.21 A): 2 out of 5 assignments used, quality = 0.98: H PHE 99 + HA LYS 98 OK 93 93 100 100 3.2-3.6 3.6=100 QD PHE 99 + HA LYS 98 OK 71 85 90 93 4.8-6.1 10731/3.0=50...(11) QE PHE 79 - HA LYS 98 far 12 77 15 - 5.4-7.6 QE PHE 104 - HA LYS 98 far 0 68 0 - 6.1-7.6 HZ PHE 79 - HA LYS 98 far 0 82 0 - 6.1-8.9 Violated in 0 structures by 0.00 A. Peak 10144 from cnoeabs.peaks (7.28, 1.15, 32.12 ppm; 3.53 A): 3 out of 6 assignments used, quality = 0.97: QD PHE 99 + HB2 LYS 98 OK 77 95 85 96 2.8-6.0 10731/1.8=43...(26) H PHE 99 + HB2 LYS 98 OK 76 82 100 93 3.5-4.3 4.2=61, 10142/7247=43...(12) QE PHE 79 + HB2 LYS 98 OK 48 90 75 72 3.9-6.9 10148/3.5=22...(13) HZ PHE 79 - HB2 LYS 98 far 7 68 10 - 4.1-8.0 QE PHE 104 - HB2 LYS 98 far 4 82 5 - 4.8-6.7 HE22 GLN 86 - HB2 LYS 98 far 0 98 0 - 9.4-12.8 Violated in 16 structures by 0.09 A. Peak 10145 from cnoeabs.peaks (7.29, 1.31, 32.12 ppm; 3.48 A): 3 out of 6 assignments used, quality = 0.99: QD PHE 99 + HB3 LYS 98 OK 93 97 100 96 2.8-4.5 10731=41, 10144/1.8=27...(25) H PHE 99 + HB3 LYS 98 OK 72 77 100 93 2.3-3.9 4.2=58, 10142/7248=40...(11) QE PHE 79 + HB3 LYS 98 OK 52 93 80 70 3.8-6.3 10148/3.5=22...(11) QE PHE 104 - HB3 LYS 98 poor 17 87 55 36 4.0-5.7 5675/4.2=13...(8) HZ PHE 79 - HB3 LYS 98 far 9 61 15 - 4.6-7.6 HE22 GLN 86 - HB3 LYS 98 far 0 96 0 - 9.3-12.3 Violated in 1 structures by 0.01 A. Peak 10146 from cnoeabs.peaks (7.28, 0.25, 23.77 ppm; 4.84 A): 5 out of 6 assignments used, quality = 1.00: QD PHE 99 + HG2 LYS 98 OK 95 95 100 100 2.3-6.0 10731/3.0=69...(24) QE PHE 79 + HG2 LYS 98 OK 84 90 100 93 3.3-5.8 10148/3.0=43, ~10700=28...(13) H PHE 99 + HG2 LYS 98 OK 82 82 100 100 2.5-5.8 4.8=100 HZ PHE 79 + HG2 LYS 98 OK 54 68 95 85 4.1-6.7 ~10148=30, ~10147=18...(12) QE PHE 104 + HG2 LYS 98 OK 21 82 50 51 5.1-8.0 5675/4.8=21, 2.2/11121=9...(9) HE22 GLN 86 - HG2 LYS 98 far 0 98 0 - 8.4-11.8 Violated in 0 structures by 0.00 A. Peak 10147 from cnoeabs.peaks (7.29, 0.87, 27.70 ppm; 4.10 A): 3 out of 5 assignments used, quality = 1.00: QD PHE 99 + HD2 LYS 98 OK 98 99 100 100 2.2-5.5 3.0/10160=51, 10161=49...(23) QE PHE 79 + HD2 LYS 98 OK 88 96 100 92 3.9-5.6 10148/1.8=46, ~10700=24...(15) H PHE 99 + HD2 LYS 98 OK 67 70 100 97 4.4-5.1 3.6/2692=54...(12) QE PHE 104 - HD2 LYS 98 far 0 92 0 - 5.8-8.0 HE22 GLN 86 - HD2 LYS 98 far 0 93 0 - 9.1-11.6 Violated in 1 structures by 0.00 A. Peak 10148 from cnoeabs.peaks (7.30, 1.11, 27.70 ppm; 3.85 A): 2 out of 8 assignments used, quality = 0.94: QE PHE 79 + HD3 LYS 98 OK 83 100 100 83 3.0-4.9 2.2/10700=27...(15) QD PHE 99 + HD3 LYS 98 OK 64 100 65 99 3.2-5.6 10731/3.5=41...(27) QE PHE 104 - HD3 LYS 98 far 5 98 5 - 4.6-8.2 HZ PHE 10 - HG3 ARG 66 far 0 45 0 - 5.4-8.9 HZ2 TRP 48 - HG3 ARG 66 far 0 45 0 - 7.0-10.9 HE3 TRP 60 - HG3 ARG 66 far 0 55 0 - 7.9-11.6 HE22 GLN 86 - HD3 LYS 98 far 0 82 0 - 8.5-11.3 HE3 TRP 48 - HG3 ARG 66 far 0 39 0 - 9.5-13.8 Violated in 9 structures by 0.03 A. Peak 10149 from cnoeabs.peaks (7.29, 2.44, 41.65 ppm; 4.12 A): 5 out of 15 assignments used, quality = 1.00: QE PHE 79 + HE3 LYS 98 OK 84 98 100 85 2.7-4.7 10148/3.0=37...(11) QE PHE 79 + HE2 LYS 98 OK 83 99 100 85 2.1-4.6 10148/3.0=37...(10) QD PHE 99 + HE3 LYS 98 OK 72 100 75 97 3.3-6.5 10915/3.6=37...(19) HZ PHE 10 + HB2 ASP 65 OK 36 53 100 68 3.2-4.3 3.8/10728=33, ~11138=15...(6) QD PHE 99 + HE2 LYS 98 OK 29 100 30 97 3.8-6.4 10915/3.6=37...(19) QE PHE 104 - HE3 LYS 98 far 5 95 5 - 5.0-9.3 H PHE 99 - HE3 LYS 98 far 3 61 5 - 4.6-7.4 H PHE 99 - HE2 LYS 98 far 0 61 0 - 5.7-7.3 HE3 TRP 60 - HB2 ASP 65 far 0 69 0 - 6.3-7.4 HH2 TRP 60 - HB2 ASP 65 far 0 37 0 - 6.3-8.3 QE PHE 104 - HE2 LYS 98 far 0 96 0 - 6.3-9.5 HE22 GLN 86 - HE3 LYS 98 far 0 88 0 - 6.9-10.1 HE22 GLN 86 - HE2 LYS 98 far 0 88 0 - 7.0-10.1 HE3 TRP 80 - HE3 LYS 98 far 0 100 0 - 9.4-14.7 HE3 TRP 80 - HE2 LYS 98 far 0 100 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 10152 from cnoeabs.peaks (3.45, 1.15, 32.12 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.77: HA ALA 95 + HB2 LYS 98 OK 77 85 95 94 2.0-8.2 8523/1.8=65, 10123=53...(7) HB3 TRP 80 - HB2 LYS 98 far 0 87 0 - 9.5-13.4 Violated in 1 structures by 0.20 A. Peak 10154 from cnoeabs.peaks (3.47, 1.31, 32.12 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.95: HA ALA 95 + HB3 LYS 98 OK 95 100 95 100 2.0-9.4 8523=99, 10152/1.8=66...(8) HB3 TRP 80 - HB3 LYS 98 far 0 100 0 - 8.3-12.1 Violated in 1 structures by 0.26 A. Peak 10156 from cnoeabs.peaks (3.12, 7.31, 132.56 ppm; 4.55 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 99 + QD PHE 99 OK 100 100 100 100 2.5-2.7 2.7=100 HB2 TRP 16 - QD PHE 99 far 0 95 0 - 7.3-11.0 HB3 ASN 71 - QD PHE 99 far 0 98 0 - 7.6-10.2 Violated in 0 structures by 0.00 A. Peak 10157 from cnoeabs.peaks (3.02, 7.31, 132.56 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 99 + QD PHE 99 OK 100 100 100 100 2.3-2.3 2.7=100 HB3 ASN 68 - QD PHE 99 far 0 92 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 10159 from cnoeabs.peaks (1.96, 5.11, 54.68 ppm; 3.77 A): 4 out of 8 assignments used, quality = 1.00: HG2 PRO 100 + HA PHE 99 OK 100 100 100 100 4.1-4.6 2.3/2778=83, 2.3/2776=82...(15) HG3 PRO 100 + HA PHE 99 OK 100 100 100 100 4.4-4.6 2.3/2778=83, 2.3/2776=82...(15) HB3 PRO 100 + HA PHE 99 OK 62 65 95 100 4.9-5.4 3.0/2778=71, 3.0/2776=70...(12) HB3 GLU 101 + HA PHE 99 OK 21 98 40 53 5.2-8.4 4.0/10188=43, ~10194=8...(4) HB2 GLN 72 - HA PHE 99 far 0 71 0 - 5.7-7.5 HG13 ILE 90 - HA PHE 99 far 0 100 0 - 6.2-18.2 HB ILE 90 - HA PHE 99 far 0 81 0 - 8.4-18.5 HB2 GLU 94 - HA PHE 99 far 0 91 0 - 8.8-11.2 Violated in 1 structures by 0.01 A. Peak 10160 from cnoeabs.peaks (0.88, 5.11, 54.68 ppm; 4.50 A): 1 out of 5 assignments used, quality = 0.92: HD2 LYS 98 + HA PHE 99 OK 92 96 100 96 4.0-4.7 ~10915=28, ~10731=28...(19) QG2 VAL 103 - HA PHE 99 far 0 98 0 - 7.5-9.2 QG1 VAL 103 - HA PHE 99 far 0 98 0 - 8.0-10.0 QG2 ILE 11 - HA PHE 99 far 0 73 0 - 8.1-9.6 QD1 LEU 12 - HA PHE 99 far 0 63 0 - 9.3-9.9 Violated in 19 structures by 0.16 A. Peak 10161 from cnoeabs.peaks (0.85, 7.31, 132.56 ppm; 4.68 A): 2 out of 8 assignments used, quality = 1.00: HD2 LYS 98 + QD PHE 99 OK 97 97 100 100 2.2-5.5 3.5/10731=58...(24) QG2 VAL 102 + QD PHE 99 OK 94 94 100 100 2.1-3.4 10216/2.7=85...(27) QD1 LEU 12 - QD PHE 99 far 0 98 0 - 7.2-7.8 QG2 ILE 11 - QD PHE 99 far 0 99 0 - 7.3-8.9 QG1 VAL 103 - QD PHE 99 far 0 94 0 - 7.4-8.8 QG1 VAL 69 - QD PHE 99 far 0 62 0 - 8.7-10.1 QG2 VAL 25 - QD PHE 99 far 0 99 0 - 9.3-12.1 QD1 LEU 51 - QD PHE 99 far 0 100 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 10162 from cnoeabs.peaks (2.21, 7.31, 132.56 ppm; 6.00 A): 1 out of 4 assignments used, quality = 0.85: HB VAL 102 + QD PHE 99 OK 85 85 100 100 3.3-4.4 ~10216=85, 10163/2.7=84...(20) HG3 GLN 96 - QD PHE 99 far 0 97 0 - 7.6-10.3 HG3 GLN 89 - QD PHE 99 far 0 87 0 - 9.5-16.3 HG2 GLN 89 - QD PHE 99 far 0 70 0 - 9.6-15.2 Violated in 0 structures by 0.00 A. Peak 10163 from cnoeabs.peaks (2.21, 3.12, 39.70 ppm; 5.42 A): 1 out of 2 assignments used, quality = 0.93: HB VAL 102 + HB3 PHE 99 OK 93 93 100 100 1.9-2.5 2.1/10164=98...(17) HG3 GLN 96 - HB3 PHE 99 far 0 99 0 - 8.2-11.8 Violated in 0 structures by 0.00 A. Peak 10164 from cnoeabs.peaks (0.86, 3.12, 39.70 ppm; 4.02 A): 1 out of 8 assignments used, quality = 0.87: QG2 VAL 102 + HB3 PHE 99 OK 87 87 100 100 1.9-2.6 10216=82, 10712/1.8=68...(20) HD2 LYS 98 - HB3 PHE 99 far 5 100 5 - 5.1-6.9 QG2 VAL 103 - HB3 PHE 99 far 0 73 0 - 5.6-7.3 QG1 VAL 103 - HB3 PHE 99 far 0 99 0 - 6.6-8.1 QG2 ILE 11 - HB3 PHE 99 far 0 98 0 - 6.8-8.2 QD1 LEU 12 - HB3 PHE 99 far 0 95 0 - 7.3-8.4 QG1 VAL 69 - HB3 PHE 99 far 0 79 0 - 8.9-10.1 QG2 VAL 25 - HB3 PHE 99 far 0 96 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 10166 from cnoeabs.peaks (0.85, 3.02, 39.70 ppm; 4.65 A): 2 out of 5 assignments used, quality = 1.00: QG2 VAL 102 + HB2 PHE 99 OK 98 98 100 100 3.3-4.0 10216/1.8=96, 10712=95...(18) HD2 LYS 98 + HB2 PHE 99 OK 94 96 100 98 3.7-6.1 10161/2.7=40...(21) QG1 VAL 103 - HB2 PHE 99 far 0 92 0 - 6.9-8.2 QG2 ILE 11 - HB2 PHE 99 far 0 100 0 - 7.6-9.2 QD1 LEU 12 - HB2 PHE 99 far 0 100 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 10167 from cnoeabs.peaks (0.27, 5.11, 54.68 ppm; 4.82 A): 2 out of 2 assignments used, quality = 0.93: QG2 VAL 76 + HA PHE 99 OK 85 88 100 97 4.3-5.7 10168/3.0=48...(10) HG2 LYS 98 + HA PHE 99 OK 51 93 55 99 3.2-6.8 3.0/10160=72, ~10915=42...(18) Violated in 1 structures by 0.00 A. Peak 10168 from cnoeabs.peaks (0.30, 7.31, 132.56 ppm; 4.82 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 76 + QD PHE 99 OK 99 99 100 100 2.5-3.2 2393/9921=75...(30) QG1 VAL 21 - QD PHE 99 far 0 98 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 10169 from cnoeabs.peaks (7.29, 3.27, 49.86 ppm; 4.16 A): 2 out of 5 assignments used, quality = 0.99: QD PHE 99 + HD2 PRO 100 OK 97 97 100 100 2.3-3.8 3.0/2776=79, 4.5=78...(15) H PHE 99 + HD2 PRO 100 OK 77 77 100 100 3.8-5.1 3.0/2776=80, 4.8=65...(13) QE PHE 104 - HD2 PRO 100 far 0 87 0 - 5.9-7.7 QE PHE 79 - HD2 PRO 100 far 0 93 0 - 7.8-9.5 HZ PHE 79 - HD2 PRO 100 far 0 61 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 10170 from cnoeabs.peaks (7.29, 3.63, 49.86 ppm; 4.11 A): 2 out of 5 assignments used, quality = 0.99: QD PHE 99 + HD3 PRO 100 OK 97 97 100 100 2.0-4.9 3.0/2778=79, 4.5=76...(16) H PHE 99 + HD3 PRO 100 OK 77 77 100 100 3.0-4.7 3.0/2778=80, 4.8=63...(15) QE PHE 104 - HD3 PRO 100 far 9 87 10 - 5.1-8.0 QE PHE 79 - HD3 PRO 100 far 0 93 0 - 7.8-9.4 HZ PHE 79 - HD3 PRO 100 far 0 61 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 10171 from cnoeabs.peaks (7.90, 4.50, 64.48 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.35: HE21 GLN 96 + HA PRO 100 OK 35 97 40 90 2.6-11.5 1.7/10173=90 H VAL 76 - HA PRO 100 far 0 59 0 - 9.9-11.6 Violated in 18 structures by 2.85 A. Peak 10172 from cnoeabs.peaks (7.77, 4.50, 64.48 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.92: H VAL 102 + HA PRO 100 OK 92 100 100 93 3.5-4.7 7268/3.5=84, 7272/2.3=33...(4) H GLN 72 - HA PRO 100 far 0 100 0 - 9.9-11.6 Violated in 1 structures by 0.01 A. Peak 10173 from cnoeabs.peaks (7.63, 4.50, 64.48 ppm; 3.41 A): 0 out of 2 assignments used, quality = 0.00: HE22 GLN 96 - HA PRO 100 poor 16 99 30 55 2.6-12.4 1.7/10171=55 H GLU 94 - HA PRO 100 far 0 96 0 - 7.2-13.3 Violated in 18 structures by 2.96 A. Peak 10175 from cnoeabs.peaks (7.65, 2.37, 32.06 ppm; 4.70 A): 0 out of 3 assignments used, quality = 0.00: HE22 GLN 96 - HB2 PRO 100 far 10 98 10 - 5.2-14.1 H GLU 94 - HB2 PRO 100 far 0 100 0 - 9.8-15.4 H VAL 69 - HB2 PRO 100 far 0 77 0 - 9.8-14.3 Violated in 20 structures by 3.67 A. Peak 10177 from cnoeabs.peaks (7.17, 3.63, 49.86 ppm; 4.90 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 104 - HD3 PRO 100 far 0 100 0 - 7.1-8.2 Violated in 20 structures by 2.81 A. Peak 10178 from cnoeabs.peaks (7.29, 1.99, 32.06 ppm; 4.54 A): 6 out of 11 assignments used, quality = 0.95: H PHE 99 + HB3 PRO 100 OK 69 77 90 100 4.9-7.1 ~8583=42, ~2778=41...(15) HH2 TRP 60 + HB3 GLN 27 OK 35 42 100 84 2.9-4.6 10832/4.5=26...(13) HH2 TRP 60 + HB2 GLN 27 OK 33 40 100 84 2.0-3.6 10832/4.5=26...(13) QE PHE 10 + HB3 GLN 27 OK 32 32 100 99 3.4-5.7 ~9015=47, ~10284=40...(17) QE PHE 10 + HB2 GLN 27 OK 30 30 100 99 3.0-4.1 ~9015=47, ~10284=40...(17) HZ PHE 10 + HB2 GLN 27 OK 29 35 100 82 4.3-6.0 ~10929=30, 3.8/10179=25...(9) HE3 TRP 60 - HB2 GLN 27 poor 14 55 25 - 5.6-7.7 QD PHE 99 - HB3 PRO 100 far 10 97 10 - 5.1-7.0 HZ PHE 10 - HB3 GLN 27 poor 7 37 20 - 4.3-7.2 QE PHE 104 - HB3 PRO 100 far 4 87 5 - 5.8-9.2 HE3 TRP 60 - HB3 GLN 27 far 3 57 5 - 5.6-8.7 Violated in 0 structures by 0.00 A. Peak 10179 from cnoeabs.peaks (7.04, 1.99, 32.06 ppm; 4.85 A): 2 out of 10 assignments used, quality = 0.84: QD PHE 10 + HB3 GLN 27 OK 61 61 100 100 3.4-5.4 9015/3.0=84...(22) QD PHE 10 + HB2 GLN 27 OK 58 58 100 100 3.0-4.0 9015/3.0=84...(24) HE22 GLN 72 - HB3 PRO 100 far 4 88 5 - 6.3-11.2 QE PHE 99 - HB3 PRO 100 far 0 99 0 - 6.9-8.9 H LYS 58 - HB2 GLN 27 far 0 42 0 - 9.0-10.0 HD21 ASN 68 - HB3 PRO 100 far 0 95 0 - 9.3-15.7 HD21 ASN 68 - HB2 GLN 27 far 0 52 0 - 9.3-14.2 H LYS 58 - HB3 GLN 27 far 0 44 0 - 9.5-10.9 HD21 ASN 68 - HB3 GLN 27 far 0 54 0 - 9.5-15.6 QE PHE 40 - HB3 GLN 27 far 0 43 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 10180 from cnoeabs.peaks (7.30, 1.96, 27.17 ppm; 5.08 A): 2 out of 6 assignments used, quality = 1.00: QD PHE 99 + HG2 PRO 100 OK 100 100 100 100 3.7-5.5 ~2778=63, ~2776=63...(18) QD PHE 99 + HG3 PRO 100 OK 100 100 100 100 3.9-6.3 ~2778=63, ~2776=63...(17) QE PHE 104 - HG2 PRO 100 far 5 98 5 - 6.4-9.1 QE PHE 104 - HG3 PRO 100 far 0 98 0 - 7.1-9.7 QE PHE 79 - HG3 PRO 100 far 0 100 0 - 9.7-11.4 QE PHE 79 - HG2 PRO 100 far 0 100 0 - 9.8-11.5 Violated in 5 structures by 0.01 A. Peak 10181 from cnoeabs.peaks (7.65, 1.99, 32.06 ppm; 4.72 A): 0 out of 4 assignments used, quality = 0.00: HE22 GLN 96 - HB3 PRO 100 poor 20 100 20 - 4.2-12.4 H GLU 94 - HB3 PRO 100 far 0 100 0 - 8.6-15.1 H VAL 69 - HB2 GLN 27 far 0 29 0 - 9.7-10.7 H VAL 69 - HB3 GLN 27 far 0 31 0 - 9.8-11.8 Violated in 19 structures by 2.50 A. Peak 10184 from cnoeabs.peaks (5.09, 4.50, 64.48 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.96: HA PHE 99 + HA PRO 100 OK 96 96 100 100 4.4-4.6 4.8=100 Violated in 0 structures by 0.00 A. Peak 10186 from cnoeabs.peaks (5.10, 1.96, 27.17 ppm; 3.53 A): 2 out of 2 assignments used, quality = 1.00: HA PHE 99 + HG2 PRO 100 OK 98 99 100 100 4.1-4.6 2778/2.3=73, 2776/2.3=72...(16) HA PHE 99 + HG3 PRO 100 OK 98 99 100 100 4.4-4.6 2778/2.3=73, 2776/2.3=72...(16) Violated in 20 structures by 0.31 A. Peak 10191 from cnoeabs.peaks (3.12, 3.27, 49.86 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: HB3 PHE 99 + HD2 PRO 100 OK 100 100 100 100 3.4-4.3 3.0/2776=82...(16) HB3 ASN 71 - HD2 PRO 100 far 0 100 0 - 8.7-12.2 Violated in 1 structures by 0.00 A. Peak 10192 from cnoeabs.peaks (9.46, 2.35, 29.35 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: H GLN 81 + HB2 GLN 81 OK 100 100 100 100 2.4-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 10193 from cnoeabs.peaks (8.45, 2.35, 29.35 ppm; 4.96 A): 2 out of 3 assignments used, quality = 0.99: H ASP 82 + HB2 GLN 81 OK 98 98 100 100 2.7-4.2 4.6=100 H ASN 78 + HB2 GLN 81 OK 75 100 85 88 5.4-7.6 ~9989=59, ~10610=33...(7) H THR 74 - HB2 GLU 101 far 0 85 0 - 8.7-12.9 Violated in 0 structures by 0.00 A. Peak 10194 from cnoeabs.peaks (7.31, 2.35, 29.35 ppm; 5.22 A): 3 out of 9 assignments used, quality = 0.99: HE3 TRP 80 + HB2 GLN 81 OK 83 100 85 98 2.5-6.8 10933/1.8=63...(9) HE22 GLN 81 + HB2 GLN 81 OK 82 82 100 100 2.0-5.2 4.6=100 QD PHE 99 + HB2 GLU 101 OK 76 100 95 81 4.9-8.3 10196/4.1=37...(12) HH2 TRP 42 - HB2 GLN 81 lone 1 77 35 2 5.4-9.4 HE22 GLN 86 - HB2 GLN 81 far 0 69 0 - 7.2-8.9 QE PHE 79 - HB2 GLN 81 far 0 100 0 - 7.2-9.6 HZ3 TRP 42 - HB2 GLN 81 far 0 77 0 - 7.7-11.5 QE PHE 104 - HB2 GLU 101 far 0 100 0 - 8.0-8.9 H ASN 20 - HB2 GLN 81 far 0 100 0 - 9.2-14.1 Violated in 0 structures by 0.00 A. Peak 10204 from cnoeabs.peaks (0.85, 4.42, 56.12 ppm; 3.94 A): 2 out of 5 assignments used, quality = 0.97: QG2 VAL 102 + HA GLU 101 OK 96 99 100 97 4.2-4.7 8525/3.0=63, 4.0/2842=51...(10) QG2 ILE 11 + HA GLU 101 OK 27 100 100 27 3.8-5.0 10205/3.0=14...(3) QG1 VAL 103 - HA GLU 101 lone 2 88 25 9 5.2-7.8 3.9/7287=8 QD1 LEU 12 - HA GLU 101 far 0 100 0 - 7.8-9.2 QG2 VAL 25 - HA GLU 101 far 0 100 0 - 8.4-10.8 Violated in 7 structures by 0.03 A. Peak 10205 from cnoeabs.peaks (0.85, 2.35, 29.35 ppm; 4.44 A): 3 out of 8 assignments used, quality = 0.98: QG2 VAL 102 + HB2 GLU 101 OK 96 96 100 99 4.0-5.5 8525/4.0=62...(13) QG2 ILE 11 + HB2 GLU 101 OK 47 100 85 55 3.8-6.0 8061/8172=40...(3) HB2 LYS 84 + HB2 GLN 81 OK 26 95 30 92 4.5-7.3 11174/3.0=58, ~11173=46...(8) QG1 VAL 69 - HB2 GLU 101 far 6 61 10 - 5.5-7.3 QG1 VAL 103 - HB2 GLU 101 far 0 95 0 - 6.8-9.2 QD1 LEU 12 - HB2 GLU 101 far 0 99 0 - 7.3-9.1 QG2 VAL 25 - HB2 GLU 101 far 0 100 0 - 7.9-10.8 QD1 LEU 17 - HB2 GLN 81 far 0 94 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 10206 from cnoeabs.peaks (0.84, 2.28, 36.59 ppm; 3.69 A): 2 out of 17 assignments used, quality = 0.98: QG2 VAL 102 + HG3 GLU 101 OK 89 100 100 89 3.6-4.4 10204/4.0=30...(10) QG2 VAL 102 + HG2 GLU 101 OK 84 100 95 88 4.7-5.3 10204/4.0=30...(10) QG1 VAL 103 - HG3 GLU 94 far 2 33 5 - 4.7-15.2 QG2 ILE 11 - HG3 GLU 101 far 0 99 0 - 5.4-7.9 QG2 ILE 11 - HG2 GLU 101 far 0 99 0 - 5.8-7.4 HD2 LYS 98 - HG3 GLU 94 far 0 37 0 - 7.4-11.5 QG1 VAL 103 - HG2 GLU 101 far 0 77 0 - 7.6-9.9 QG2 VAL 102 - HG3 GLU 94 far 0 51 0 - 7.6-13.6 HD2 LYS 98 - HG3 GLU 101 far 0 84 0 - 7.7-11.9 QG2 ILE 11 - HG3 GLU 94 far 0 48 0 - 7.8-17.2 QG1 VAL 103 - HG3 GLU 101 far 0 77 0 - 7.9-9.8 QD1 LEU 12 - HG3 GLU 101 far 0 100 0 - 8.3-9.5 QG2 VAL 25 - HG3 GLU 101 far 0 100 0 - 8.8-12.7 HD2 LYS 98 - HG2 GLU 101 far 0 84 0 - 9.1-11.6 QD1 LEU 12 - HG2 GLU 101 far 0 100 0 - 9.1-10.2 QG2 ILE 23 - HG3 GLU 101 far 0 61 0 - 9.8-11.0 QG2 VAL 25 - HG2 GLU 101 far 0 100 0 - 10.0-12.8 Violated in 18 structures by 0.16 A. Peak 10207 from cnoeabs.peaks (1.52, 0.23, 22.37 ppm; 5.49 A): 4 out of 5 assignments used, quality = 1.00: QB ALA 73 + QG1 VAL 102 OK 99 99 100 100 4.2-4.9 ~10711=75, 9904/8505=57...(18) HG LEU 12 + QG1 VAL 102 OK 98 98 100 100 2.0-3.0 2.1/8526=100, ~10212=88...(29) HD3 LYS 13 + QG1 VAL 102 OK 44 61 90 80 5.0-7.3 3.0/8528=35, 3.8/8795=19...(12) HD2 LYS 13 + QG1 VAL 102 OK 34 61 70 80 5.0-7.2 3.0/8528=35, 3.8/8795=19...(12) HB3 LEU 51 - QG1 VAL 102 far 0 73 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 10208 from cnoeabs.peaks (1.86, 0.23, 22.37 ppm; 4.49 A): 3 out of 4 assignments used, quality = 1.00: HB3 LEU 12 + QG1 VAL 102 OK 100 100 100 100 2.7-3.0 3.1/8526=75, ~10212=50...(22) HB VAL 76 + QG1 VAL 102 OK 97 97 100 100 3.2-3.8 2.1/8505=100, ~10211=67...(15) HB VAL 103 + QG1 VAL 102 OK 96 99 100 98 4.1-5.5 2900/7285=59...(14) HB3 GLN 96 - QG1 VAL 102 far 0 98 0 - 7.0-11.2 Violated in 0 structures by 0.00 A. Peak 10209 from cnoeabs.peaks (1.12, 2.19, 33.09 ppm; 4.60 A): 3 out of 10 assignments used, quality = 1.00: HB VAL 14 + HB VAL 102 OK 99 100 100 100 3.9-5.0 ~8095=70, ~10303=67...(11) QG2 THR 8 + HG3 GLN 27 OK 71 72 100 100 2.1-4.8 8693=73, 8168/6339=71...(15) QD1 LEU 36 + HG3 GLN 27 OK 68 68 100 100 3.7-4.4 9164=69, 8254/1.8=67...(25) HD3 LYS 98 - HB VAL 102 far 5 100 5 - 6.0-9.9 HB2 LYS 98 - HB VAL 102 far 0 75 0 - 6.8-8.9 QG2 THR 5 - HG3 GLN 27 far 0 92 0 - 7.3-15.7 HG2 LYS 13 - HB VAL 102 far 0 71 0 - 7.4-8.4 HG3 LYS 13 - HB VAL 102 far 0 71 0 - 7.8-9.8 HG2 LYS 13 - HG3 GLN 27 far 0 70 0 - 9.2-11.9 HG3 LYS 13 - HG3 GLN 27 far 0 70 0 - 9.2-12.9 Violated in 0 structures by 0.00 A. Peak 10210 from cnoeabs.peaks (0.12, 0.84, 22.84 ppm; 3.71 A): 2 out of 4 assignments used, quality = 0.94: QD1 LEU 15 + QD2 LEU 17 OK 79 84 95 99 1.9-5.3 ~11251=34, 400=34...(29) QB ALA 22 + QD2 LEU 17 OK 74 81 100 91 3.3-5.2 8126/2.1=29, 8126=26...(19) QB ALA 22 - QG2 VAL 102 far 0 99 0 - 8.6-9.5 QD1 LEU 15 - QG2 VAL 102 far 0 100 0 - 8.7-10.4 Violated in 4 structures by 0.06 A. Peak 10211 from cnoeabs.peaks (0.30, 0.84, 22.84 ppm; 3.11 A): 1 out of 4 assignments used, quality = 0.99: QG2 VAL 76 + QG2 VAL 102 OK 99 100 100 99 1.7-1.8 8505/2.1=80...(23) QG1 VAL 21 - QD2 LEU 17 far 0 80 0 - 6.3-7.3 QG1 VAL 21 - QG2 VAL 102 far 0 99 0 - 7.6-8.2 QD2 LEU 55 - QG2 VAL 102 far 0 71 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 10212 from cnoeabs.peaks (0.63, 0.84, 22.84 ppm; 3.11 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 12 + QG2 VAL 102 OK 100 100 100 100 1.8-2.4 8073/2.1=50, 238=49...(34) QD1 ILE 90 - QD2 LEU 17 far 0 55 0 - 4.8-12.2 QD1 ILE 90 - QG2 VAL 102 far 0 73 0 - 6.7-13.7 QD1 LEU 83 - QG2 VAL 102 far 0 82 0 - 7.7-8.9 QD1 LEU 83 - QD2 LEU 17 far 0 63 0 - 8.1-9.9 Violated in 0 structures by 0.00 A. Peak 10213 from cnoeabs.peaks (1.19, 0.84, 22.84 ppm; 3.54 A): 2 out of 6 assignments used, quality = 0.91: HB2 LEU 12 + QG2 VAL 102 OK 82 99 85 98 4.4-5.2 3.1/10212=60, 206=28...(24) HB3 LEU 15 + QD2 LEU 17 OK 52 53 100 97 3.2-4.0 3.1/10210=26, ~11249=23...(26) HG13 ILE 23 - QG2 VAL 102 far 0 63 0 - 7.6-8.8 HD2 LYS 84 - QD2 LEU 17 far 0 82 0 - 8.6-12.3 HG13 ILE 23 - QD2 LEU 17 far 0 47 0 - 8.8-10.8 HG2 LYS 84 - QD2 LEU 17 far 0 78 0 - 9.6-13.6 Violated in 10 structures by 0.06 A. Peak 10215 from cnoeabs.peaks (2.27, 0.84, 22.84 ppm; 3.49 A): 5 out of 11 assignments used, quality = 1.00: HB3 GLN 72 + QG2 VAL 102 OK 97 99 100 97 1.9-3.8 8476/10212=46, 9863=46...(20) HG3 GLU 101 + QG2 VAL 102 OK 89 98 100 92 3.6-4.4 10206=42, 1.8/10206=32...(10) HG2 GLN 72 + QG2 VAL 102 OK 82 87 100 94 2.2-3.5 9880/10212=38...(19) HB2 GLU 75 + QG2 VAL 102 OK 44 100 80 55 4.1-6.0 9863=18, 10501/10211=13...(12) HG2 GLU 101 + QG2 VAL 102 OK 31 98 35 92 4.7-5.3 10206=40, 1.8/10206=34...(10) HB3 GLU 75 - QG2 VAL 102 poor 20 100 20 - 4.1-6.0 HB2 GLN 19 - QD2 LEU 17 far 0 82 0 - 5.1-8.0 HG2 GLN 96 - QG2 VAL 102 far 0 100 0 - 6.8-11.5 HG3 GLU 94 - QG2 VAL 102 far 0 95 0 - 7.6-13.6 HG2 GLN 89 - QD2 LEU 17 far 0 67 0 - 8.1-15.6 HG3 GLN 89 - QD2 LEU 17 far 0 52 0 - 8.5-15.4 Violated in 0 structures by 0.00 A. Peak 10216 from cnoeabs.peaks (3.10, 0.84, 22.84 ppm; 3.47 A): 1 out of 4 assignments used, quality = 0.95: HB3 PHE 99 + QG2 VAL 102 OK 95 96 100 99 1.9-2.6 1.8/10712=60, 10164=53...(20) HB2 TRP 16 - QD2 LEU 17 far 3 53 5 - 4.9-6.5 HB3 ASN 71 - QG2 VAL 102 far 0 99 0 - 6.4-7.5 HB2 TRP 16 - QG2 VAL 102 far 0 71 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 10217 from cnoeabs.peaks (3.10, 0.23, 22.37 ppm; 5.29 A): 1 out of 3 assignments used, quality = 0.92: HB3 PHE 99 + QG1 VAL 102 OK 92 92 100 100 3.5-4.0 10216/2.1=100, ~10712=79...(20) HB2 TRP 16 - QG1 VAL 102 far 0 63 0 - 7.2-9.8 HB3 ASN 71 - QG1 VAL 102 far 0 98 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 10219 from cnoeabs.peaks (8.55, 0.23, 22.37 ppm; 5.02 A): 1 out of 1 assignment used, quality = 1.00: H VAL 14 + QG1 VAL 102 OK 100 100 100 100 2.8-3.8 352/8095=85...(19) Violated in 0 structures by 0.00 A. Peak 10220 from cnoeabs.peaks (8.87, 0.23, 22.37 ppm; 4.99 A): 4 out of 5 assignments used, quality = 1.00: H GLU 101 + QG1 VAL 102 OK 98 98 100 100 5.2-5.7 8525/2.1=96, 10203=88...(7) H LYS 13 + QG1 VAL 102 OK 96 97 100 99 4.0-4.6 6116/8526=66...(15) H SER 105 + QG1 VAL 102 OK 85 100 100 85 5.3-6.4 4.5/10828=50...(8) H LEU 15 + QG1 VAL 102 OK 82 84 100 98 5.5-6.1 4.2/8095=79...(6) H TRP 80 - QG1 VAL 102 far 0 96 0 - 7.5-8.0 Violated in 0 structures by 0.00 A. Peak 10221 from cnoeabs.peaks (8.54, 0.90, 21.00 ppm; 3.70 A): 2 out of 6 assignments used, quality = 0.56: H VAL 14 + QG1 VAL 103 OK 43 62 75 91 3.8-6.3 8531/2.1=61, 8810/2.1=22...(12) H VAL 14 + QG2 VAL 103 OK 23 100 25 93 3.9-6.4 8531/2.1=61...(12) H ILE 28 - QG2 VAL 103 far 0 94 0 - 6.9-8.1 H ILE 28 - QG1 VAL 103 far 0 55 0 - 7.0-9.2 H SER 9 - QG2 VAL 103 far 0 77 0 - 8.9-9.9 H SER 9 - QG1 VAL 103 far 0 42 0 - 9.3-11.5 Violated in 20 structures by 0.25 A. Peak 10222 from cnoeabs.peaks (7.64, 0.90, 21.00 ppm; 4.61 A): 2 out of 6 assignments used, quality = 0.42: HE22 GLN 96 + QG1 VAL 103 OK 26 64 55 73 4.5-13.4 11264/3.2=50, ~10728=40...(5) HE22 GLN 96 + QG2 VAL 103 OK 22 100 30 74 4.8-14.3 11264/3.2=50, ~10728=40...(5) HD21 ASN 108 - QG1 VAL 103 far 3 64 5 - 5.4-16.7 H GLU 94 - QG1 VAL 103 far 0 63 0 - 6.8-13.1 HD21 ASN 108 - QG2 VAL 103 far 0 100 0 - 7.1-16.9 H GLU 94 - QG2 VAL 103 far 0 100 0 - 8.0-14.0 Violated in 17 structures by 1.52 A. Peak 10226 from cnoeabs.peaks (0.24, 0.90, 21.00 ppm; 3.84 A): 2 out of 2 assignments used, quality = 0.91: QG1 VAL 102 + QG2 VAL 103 OK 82 97 100 85 3.4-4.9 3.2/8587=45, 7285/3.9=42...(12) QG1 VAL 102 + QG1 VAL 103 OK 47 58 100 81 3.5-5.0 7285/3.9=42, ~8587=25...(11) Violated in 11 structures by 0.09 A. Peak 10228 from cnoeabs.peaks (5.16, 1.87, 32.73 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.99: HA LYS 13 + HB VAL 103 OK 99 99 100 100 2.1-4.2 3.6/8531=61...(15) Violated in 0 structures by 0.00 A. Peak 10229 from cnoeabs.peaks (5.25, 1.87, 32.73 ppm; 4.34 A): 1 out of 2 assignments used, quality = 0.98: HA PHE 104 + HB VAL 103 OK 98 100 100 98 4.3-4.9 10803/8531=55...(14) HA THR 33 - HB VAL 103 far 0 100 0 - 8.7-10.7 Violated in 16 structures by 0.29 A. Peak 10230 from cnoeabs.peaks (5.17, 0.90, 21.00 ppm; 4.27 A): 2 out of 2 assignments used, quality = 0.97: HA LYS 13 + QG2 VAL 103 OK 94 95 100 99 1.9-4.9 10228/2.1=72...(19) HA LYS 13 + QG1 VAL 103 OK 56 56 100 99 1.9-4.7 10228/2.1=72...(19) Violated in 0 structures by 0.00 A. Peak 10231 from cnoeabs.peaks (5.27, 0.90, 21.00 ppm; 4.38 A): 2 out of 4 assignments used, quality = 0.94: HA PHE 104 + QG2 VAL 103 OK 89 90 100 99 4.2-5.6 10229/2.1=64, 10244=49...(21) HA PHE 104 + QG1 VAL 103 OK 51 51 100 99 3.4-5.4 10229/2.1=64...(21) HA THR 33 - QG1 VAL 103 far 0 53 0 - 6.1-8.7 HA THR 33 - QG2 VAL 103 far 0 92 0 - 6.2-8.5 Violated in 0 structures by 0.00 A. Peak 10232 from cnoeabs.peaks (5.18, 0.87, 20.65 ppm; 4.28 A): 2 out of 2 assignments used, quality = 0.92: HA LYS 13 + QG1 VAL 103 OK 85 85 100 100 1.9-4.7 10228/2.1=66...(19) HA LYS 13 + QG2 VAL 103 OK 47 48 100 99 1.9-4.9 10228/2.1=66...(19) Violated in 0 structures by 0.00 A. Peak 10233 from cnoeabs.peaks (5.27, 0.87, 20.65 ppm; 4.00 A): 2 out of 6 assignments used, quality = 0.96: HA PHE 104 + QG1 VAL 103 OK 93 94 100 99 3.4-5.4 10229/2.1=59...(22) HA PHE 104 + QG2 VAL 103 OK 40 55 75 96 4.2-5.6 10229/2.1=59, ~8530=26...(19) HA THR 33 - QG1 VAL 103 far 0 96 0 - 6.1-8.7 HA THR 33 - QG2 VAL 103 far 0 57 0 - 6.2-8.5 HA THR 33 - QG2 VAL 6 far 0 63 0 - 6.7-11.4 HA THR 33 - QG1 VAL 6 far 0 73 0 - 8.6-12.0 Violated in 8 structures by 0.06 A. Peak 10234 from cnoeabs.peaks (8.54, 0.87, 20.65 ppm; 3.80 A): 1 out of 12 assignments used, quality = 0.72: H VAL 14 + QG1 VAL 103 OK 72 100 75 96 3.8-6.3 8531/2.1=67...(12) H VAL 14 - QG2 VAL 103 poor 16 63 25 - 3.9-6.4 H SER 9 - QG2 VAL 6 poor 13 41 80 41 4.8-7.8 4.1/8673=16, 4.2/8688=11...(5) H SER 9 - QG1 VAL 6 far 2 49 5 - 5.2-7.4 H ILE 28 - QG2 VAL 6 far 0 57 0 - 6.2-9.2 H ILE 28 - QG1 VAL 6 far 0 66 0 - 6.8-10.0 H ILE 28 - QG2 VAL 103 far 0 51 0 - 6.9-8.1 H ILE 28 - QG1 VAL 103 far 0 90 0 - 7.0-9.2 H ILE 67 - QG1 VAL 6 far 0 80 0 - 8.5-14.4 H ILE 67 - QG2 VAL 6 far 0 70 0 - 8.5-14.9 H SER 9 - QG2 VAL 103 far 0 37 0 - 8.9-9.9 H SER 9 - QG1 VAL 103 far 0 70 0 - 9.3-11.5 Violated in 20 structures by 0.78 A. Peak 10235 from cnoeabs.peaks (8.63, 0.87, 20.65 ppm; 3.42 A): 2 out of 4 assignments used, quality = 0.98: H PHE 104 + QG1 VAL 103 OK 95 100 100 95 1.9-4.3 4.3=52, 8530/3.2=49...(14) H PHE 104 + QG2 VAL 103 OK 57 62 100 91 3.4-4.0 4.3=52, 8530/3.2=49...(11) H GLY 106 - QG1 VAL 103 poor 19 75 25 - 4.4-8.2 H GLY 106 - QG2 VAL 103 far 0 41 0 - 6.5-8.9 Violated in 1 structures by 0.01 A. Peak 10241 from cnoeabs.peaks (8.63, 2.93, 40.59 ppm; 4.52 A): 2 out of 4 assignments used, quality = 1.00: H PHE 104 + HB2 PHE 104 OK 100 100 100 100 2.2-2.8 4.1=100 H PHE 104 + HB3 PHE 104 OK 100 100 100 100 3.5-3.8 4.1=100 H GLY 106 - HB3 PHE 104 poor 15 67 60 37 5.3-6.5 10835/3.0=21...(4) H GLY 106 - HB2 PHE 104 poor 10 68 40 36 5.8-7.2 10835/3.0=21...(4) Violated in 0 structures by 0.00 A. Peak 10242 from cnoeabs.peaks (8.55, 5.25, 57.13 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: H VAL 14 + HA PHE 104 OK 100 100 100 100 2.4-3.2 10803=98, 8531/10229=52...(12) Violated in 0 structures by 0.00 A. Peak 10244 from cnoeabs.peaks (0.91, 5.25, 57.13 ppm; 4.11 A): 2 out of 3 assignments used, quality = 0.97: QG2 VAL 103 + HA PHE 104 OK 92 93 100 99 4.2-5.6 2.1/10229=66...(21) QG1 VAL 14 + HA PHE 104 OK 65 70 100 93 3.6-5.0 2.1/8085=63...(10) QG1 VAL 76 - HA PHE 104 far 0 82 0 - 6.0-6.9 Violated in 9 structures by 0.07 A. Peak 10245 from cnoeabs.peaks (2.69, 2.93, 40.59 ppm; 2.41 A): 1 out of 3 assignments used, quality = 0.92: HB2 ASP 82 + HB3 ASP 82 OK 92 92 100 100 1.8-1.8 1.8=100 HE2 LYS 84 - HB3 ASP 82 far 0 91 0 - 7.6-10.7 HB2 ASN 87 - HB3 ASP 82 far 0 93 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 10246 from cnoeabs.peaks (0.86, 2.93, 40.59 ppm; 5.11 A): 4 out of 19 assignments used, quality = 1.00: QG1 VAL 103 + HB2 PHE 104 OK 97 98 100 100 4.0-5.9 10233/3.0=58, ~10229=54...(19) QG1 VAL 103 + HB3 PHE 104 OK 97 97 100 100 4.7-6.6 10233/3.0=58, ~10229=54...(20) QG2 VAL 103 + HB2 PHE 104 OK 63 63 100 99 5.4-6.1 ~10229=54, ~10729=43...(16) QG2 VAL 103 + HB3 PHE 104 OK 22 63 35 99 6.2-6.9 ~10229=54, ~10729=43...(17) HG LEU 15 - HB3 PHE 104 far 14 95 15 - 6.1-9.7 HB2 LYS 84 - HB3 ASP 82 far 12 82 15 - 6.4-8.3 QG2 VAL 102 - HB2 PHE 104 far 0 93 0 - 6.7-8.1 QG2 VAL 102 - HB3 PHE 104 far 0 93 0 - 7.5-8.3 QG2 ILE 11 - HB2 PHE 104 far 0 100 0 - 7.5-8.4 HG LEU 15 - HB2 PHE 104 far 0 95 0 - 7.6-11.1 QD1 LEU 109 - HB3 PHE 104 far 0 95 0 - 8.2-13.7 QD2 LEU 17 - HB3 PHE 104 far 0 96 0 - 8.4-10.8 QD1 LEU 109 - HB2 PHE 104 far 0 95 0 - 8.5-14.8 QG2 ILE 11 - HB3 PHE 104 far 0 100 0 - 8.5-9.2 HD2 LYS 98 - HB3 ASP 82 far 0 91 0 - 8.6-11.9 QD1 LEU 12 - HB2 PHE 104 far 0 98 0 - 9.2-10.4 QD1 LEU 12 - HB3 PHE 104 far 0 98 0 - 9.2-10.2 QD1 LEU 17 - HB3 PHE 104 far 0 89 0 - 9.5-11.6 QD2 LEU 17 - HB2 PHE 104 far 0 96 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 10247 from cnoeabs.peaks (0.56, 2.93, 40.59 ppm; 4.13 A): 1 out of 4 assignments used, quality = 0.87: QD2 LEU 83 + HB3 ASP 82 OK 87 94 100 93 2.9-4.2 10577/1.8=56...(14) QD1 LEU 83 - HB3 ASP 82 far 8 53 15 - 5.0-6.0 QD1 LEU 83 - HB3 PHE 104 far 0 61 0 - 8.3-10.9 QD1 LEU 83 - HB2 PHE 104 far 0 61 0 - 9.0-11.3 Violated in 9 structures by 0.04 A. Peak 10251 from cnoeabs.peaks (0.43, 3.81, 64.55 ppm; 3.25 A): 2 out of 2 assignments used, quality = 0.96: QD2 LEU 15 + HB3 SER 105 OK 85 98 95 91 1.9-5.0 8099=42, 2.1/10253=30...(14) QD2 LEU 15 + HB2 SER 105 OK 70 99 80 89 2.4-5.1 8099=33, 8099/1.8=30...(12) Violated in 11 structures by 0.17 A. Peak 10252 from cnoeabs.peaks (0.88, 4.67, 57.38 ppm; 4.64 A): 1 out of 5 assignments used, quality = 0.49: QG1 VAL 103 + HA SER 105 OK 49 99 80 62 3.7-6.4 10254/3.0=31...(6) QG2 VAL 103 - HA SER 105 poor 13 98 25 54 5.2-6.8 ~10254=21, 4.3/2940=19...(5) QG2 ILE 11 - HA SER 105 far 0 75 0 - 8.1-9.1 QD2 LEU 17 - HA SER 105 far 0 59 0 - 8.4-10.3 QD1 LEU 12 - HA SER 105 far 0 65 0 - 9.4-10.5 Violated in 8 structures by 0.52 A. Peak 10253 from cnoeabs.peaks (0.85, 3.81, 64.55 ppm; 3.60 A): 2 out of 20 assignments used, quality = 0.92: HG LEU 15 + HB3 SER 105 OK 81 98 90 91 2.0-5.5 2.1/10251=42...(15) HG LEU 15 + HB2 SER 105 OK 58 99 65 91 2.8-6.3 2.1/10251=34, ~10251=26...(13) QG1 VAL 103 - HB3 SER 105 far 14 93 15 - 5.0-7.9 QG1 VAL 103 - HB2 SER 105 poor 12 93 30 43 3.9-8.6 10252/3.0=17...(5) QD1 LEU 109 - HB2 SER 105 far 0 99 0 - 5.1-12.0 QD1 LEU 109 - HB3 SER 105 far 0 98 0 - 5.3-13.1 QD2 LEU 17 - HB3 SER 105 far 0 99 0 - 6.1-8.2 QD2 LEU 17 - HB2 SER 105 far 0 99 0 - 6.6-8.8 QD1 LEU 17 - HB3 SER 105 far 0 96 0 - 7.2-8.9 QD1 LEU 17 - HB2 SER 105 far 0 96 0 - 7.5-10.0 QD1 LEU 12 - HB3 SER 105 far 0 100 0 - 8.1-10.2 QG2 ILE 11 - HB2 SER 105 far 0 100 0 - 8.1-11.0 QD1 LEU 12 - HB2 SER 105 far 0 100 0 - 8.4-11.2 QG2 VAL 25 - HB2 SER 105 far 0 100 0 - 8.6-12.6 QG2 ILE 11 - HB3 SER 105 far 0 100 0 - 8.8-10.4 QG2 VAL 102 - HB3 SER 105 far 0 98 0 - 9.2-10.8 QG2 VAL 102 - HB2 SER 105 far 0 98 0 - 9.4-11.2 QD1 LEU 51 - HB3 SER 105 far 0 100 0 - 9.5-12.4 QD1 LEU 51 - HB2 SER 105 far 0 100 0 - 9.5-13.7 QG2 VAL 25 - HB3 SER 105 far 0 100 0 - 9.6-11.9 Violated in 7 structures by 0.35 A. Peak 10260 from cnoeabs.peaks (4.24, 4.00, 44.81 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 106 + HA2 GLY 106 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 109 - HA2 GLY 106 far 0 91 0 - 7.9-10.9 Violated in 0 structures by 0.00 A. Peak 10264 from cnoeabs.peaks (7.16, 7.16, 127.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 16 + HD1 TRP 16 OK 100 100 - 100 Peak 10265 from cnoeabs.peaks (9.74, 7.47, 115.68 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 16 + HZ2 TRP 16 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 10266 from cnoeabs.peaks (11.12, 7.51, 114.90 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 42 + HZ2 TRP 42 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 10271 from cnoeabs.peaks (9.20, 6.81, 114.33 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HE1 TRP 80 + HZ2 TRP 80 OK 100 100 100 100 2.8-2.8 2.8=100 H TRP 16 - HZ2 TRP 80 far 0 80 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 10277 from cnoeabs.peaks (5.21, 8.64, 52.28 ppm; 3.92 A): 0 out of 0 assignments used, quality = 0.00: Peak 10278 from cnoeabs.peaks (8.66, 5.21, 57.20 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.31: H PHE 104 + HA PHE 104 OK 31 31 100 100 2.9-2.9 3.0=100 H GLY 106 - HA PHE 104 poor 15 60 25 - 5.6-6.5 Violated in 0 structures by 0.00 A. Peak 10280 from cnoeabs.peaks (4.48, 1.08, 21.11 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.99: HA SER 9 + QG2 THR 8 OK 99 99 100 99 3.3-4.0 2.9/6062=68...(15) HA TRP 60 - QG2 THR 8 far 0 71 0 - 6.8-8.1 HA2 GLY 32 - QG2 THR 8 far 0 84 0 - 8.2-9.1 HA SER 4 - QG2 THR 8 far 0 97 0 - 9.3-12.1 Violated in 6 structures by 0.02 A. Peak 10282 from cnoeabs.peaks (8.18, 7.04, 131.14 ppm; 4.86 A): 1 out of 4 assignments used, quality = 1.00: H PHE 10 + QD PHE 10 OK 100 100 100 100 2.5-2.8 4.5=100 H LEU 70 - QD PHE 10 far 0 100 0 - 7.2-7.9 H VAL 29 - QD PHE 10 far 0 92 0 - 7.7-8.3 H VAL 6 - QD PHE 10 far 0 71 0 - 8.3-12.0 Violated in 0 structures by 0.00 A. Peak 10283 from cnoeabs.peaks (8.96, 7.04, 131.14 ppm; 5.34 A): 2 out of 4 assignments used, quality = 1.00: H ILE 11 + QD PHE 10 OK 100 100 100 100 3.8-4.3 4.5=100 H ASP 26 + QD PHE 10 OK 60 61 100 99 4.8-5.5 4.1/8968=70, 4.1/8723=65...(12) H ASN 71 - QD PHE 10 far 0 89 0 - 8.9-9.6 H GLY 30 - QD PHE 10 far 0 85 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 10284 from cnoeabs.peaks (5.02, 7.04, 131.14 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 27 + QD PHE 10 OK 100 100 100 100 2.6-3.6 9015=100, 8045/3.7=73...(21) HA PRO 35 - QD PHE 10 far 0 88 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 10285 from cnoeabs.peaks (8.86, 1.42, 27.04 ppm; 5.03 A): 2 out of 3 assignments used, quality = 0.89: H LYS 13 + HG13 ILE 11 OK 85 99 90 96 5.4-6.6 8739/166=78...(5) H LEU 15 + HG LEU 17 OK 26 32 100 81 5.1-5.9 4.0/10288=23...(11) H SER 105 - HG LEU 17 far 0 49 0 - 7.8-9.8 Violated in 12 structures by 0.07 A. Peak 10286 from cnoeabs.peaks (5.31, 1.05, 27.04 ppm; 4.45 A): 2 out of 2 assignments used, quality = 1.00: HA ASP 26 + HG12 ILE 11 OK 100 100 100 100 5.1-5.8 10287/1.8=39...(31) HA PHE 10 + HG12 ILE 11 OK 98 99 100 100 3.0-3.4 6081/6090=80...(23) Violated in 0 structures by 0.00 A. Peak 10287 from cnoeabs.peaks (5.31, 1.42, 27.04 ppm; 4.46 A): 2 out of 2 assignments used, quality = 1.00: HA ASP 26 + HG13 ILE 11 OK 100 100 100 100 3.7-4.1 10286/1.8=39...(34) HA PHE 10 + HG13 ILE 11 OK 98 99 100 100 3.3-3.9 8060/166=73...(24) Violated in 0 structures by 0.00 A. Peak 10288 from cnoeabs.peaks (1.25, 1.42, 27.04 ppm; 3.17 A): 2 out of 3 assignments used, quality = 0.82: HG12 ILE 28 + HG13 ILE 11 OK 75 88 85 100 3.0-5.5 2.1/8552=62, 8766/1.8=46...(24) HB3 LEU 15 + HG LEU 17 OK 30 39 100 78 2.5-3.4 391/2.1=17, 384/2.1=15...(19) HG13 ILE 23 - HG LEU 17 far 0 42 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 10289 from cnoeabs.peaks (1.75, 0.85, 23.88 ppm; 2.68 A): 6 out of 17 assignments used, quality = 0.99: HG LEU 55 + QG2 VAL 25 OK 74 97 90 84 3.4-4.8 2.1/8071=39, 2.1/8471=22...(19) HB ILE 23 + QD1 LEU 12 OK 70 90 100 78 1.9-2.5 8777/2.1=20, 3.0/8155=19...(19) HG12 ILE 23 + QD1 LEU 12 OK 56 73 100 76 3.6-4.2 2.1/188=19, 4.0/8155=15...(24) HB ILE 23 + QD1 LEU 51 OK 28 80 55 64 2.8-5.7 8324/2.1=17, ~8932=7...(19) HG12 ILE 23 + QD1 LEU 51 OK 27 64 55 76 1.9-5.5 8324/2.1=17, ~8144=12...(22) HG LEU 55 + QD1 LEU 51 OK 25 92 45 60 2.2-6.2 2.1/8071=15...(14) HB3 LEU 36 - QG2 VAL 25 far 5 98 5 - 1.9-5.5 HB ILE 23 - QG2 VAL 25 far 0 86 0 - 4.7-7.1 HB3 ARG 66 - QG2 VAL 25 far 0 59 0 - 4.9-6.7 HG12 ILE 23 - QG2 VAL 25 far 0 70 0 - 5.0-7.2 HB3 LEU 36 - QD1 LEU 51 far 0 93 0 - 5.2-8.8 HB3 ARG 66 - QD1 LEU 51 far 0 53 0 - 5.7-9.8 HG LEU 55 - QD1 LEU 12 far 0 99 0 - 6.3-7.6 HB3 LEU 36 - QD1 LEU 12 far 0 100 0 - 6.9-8.9 HB3 PRO 35 - QG2 VAL 25 far 0 98 0 - 7.3-9.7 HB3 ARG 66 - QD1 LEU 12 far 0 61 0 - 8.0-10.0 HB3 PRO 35 - QD1 LEU 51 far 0 93 0 - 9.1-12.6 Violated in 0 structures by 0.00 A. Peak 10291 from cnoeabs.peaks (4.58, 0.85, 23.88 ppm; 3.97 A): 3 out of 15 assignments used, quality = 0.97: HA ILE 11 + QG2 VAL 25 OK 84 98 95 90 4.4-6.5 3.0/6089=34, 6096/225=32...(11) HB THR 37 + QD1 LEU 51 OK 74 87 90 94 3.6-6.8 9193=33, 9466/8344=28...(17) HB THR 37 + QG2 VAL 25 OK 27 93 30 97 3.5-6.0 2.1/8257=33, 9172/4.0=32...(17) HA ILE 11 - QD1 LEU 12 far 0 100 0 - 5.7-6.0 HA ASN 71 - QD1 LEU 12 far 0 93 0 - 6.6-7.6 HA ASP 65 - QG2 VAL 25 far 0 76 0 - 7.0-9.3 HA ILE 11 - QD1 LEU 51 far 0 93 0 - 7.0-9.1 HB THR 37 - QD1 LEU 12 far 0 96 0 - 7.1-7.6 HA PHE 41 - QD1 LEU 51 far 0 53 0 - 7.1-10.7 HA ASN 71 - QD1 LEU 51 far 0 83 0 - 7.3-10.4 HA PHE 41 - QD1 LEU 12 far 0 61 0 - 7.7-9.8 HA ASN 71 - QG2 VAL 25 far 0 90 0 - 8.0-10.9 HA ASP 65 - QD1 LEU 51 far 0 69 0 - 8.2-12.2 HA ASP 65 - QD1 LEU 12 far 0 79 0 - 9.0-10.4 HA THR 8 - QG2 VAL 25 far 0 91 0 - 10.0-11.6 Violated in 7 structures by 0.06 A. Peak 10292 from cnoeabs.peaks (5.10, 4.68, 54.08 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.94: HA VAL 25 + HA LEU 12 OK 94 100 100 95 1.9-2.5 10800/6111=51...(18) Violated in 0 structures by 0.00 A. Peak 10293 from cnoeabs.peaks (1.47, 1.31, 33.70 ppm; 4.52 A): 2 out of 5 assignments used, quality = 1.00: HD3 LYS 13 + HB2 LYS 13 OK 100 100 100 100 2.1-4.2 3.8=100 HD2 LYS 13 + HB2 LYS 13 OK 100 100 100 100 2.5-4.0 3.8=100 HB2 LEU 36 - HB2 LYS 13 far 0 96 0 - 7.7-10.1 HB3 LEU 51 - HB2 LYS 13 far 0 99 0 - 8.4-11.1 HB2 LEU 109 - HB2 LYS 13 far 0 100 0 - 8.4-20.5 Violated in 0 structures by 0.00 A. Peak 10295 from cnoeabs.peaks (1.32, 7.47, 115.68 ppm; 5.89 A): 2 out of 4 assignments used, quality = 0.78: HG LEU 83 + HZ2 TRP 16 OK 69 69 100 100 4.2-5.8 2.1/10588=100, ~11199=84...(11) HG3 LYS 88 + HZ2 TRP 16 OK 28 100 30 95 5.6-10.6 10075/10588=94...(3) QB ALA 93 - HZ2 TRP 16 far 5 100 5 - 3.9-12.1 HB3 LYS 98 - HZ2 TRP 16 lone 1 99 70 2 5.0-10.0 Violated in 0 structures by 0.00 A. Peak 10296 from cnoeabs.peaks (3.78, 7.35, 124.14 ppm; 4.67 A): 2 out of 6 assignments used, quality = 1.00: HA TRP 80 + HH2 TRP 16 OK 99 99 100 100 2.2-3.2 10008=99, 2.9/11037=72...(14) HB2 PHE 79 + HH2 TRP 16 OK 77 99 80 98 3.5-6.9 2509/11037=51...(14) HB3 TRP 16 - HH2 TRP 16 far 0 100 0 - 6.3-7.3 HA LYS 84 - HH2 TRP 16 far 0 85 0 - 6.4-9.5 HA LYS 98 - HH2 TRP 16 far 0 75 0 - 8.0-11.4 HA ALA 73 - HH2 TRP 16 far 0 75 0 - 8.5-11.4 Violated in 0 structures by 0.00 A. Peak 10297 from cnoeabs.peaks (0.63, 7.35, 124.14 ppm; 4.97 A): 2 out of 3 assignments used, quality = 0.83: QD1 LEU 83 + HH2 TRP 16 OK 77 77 100 100 1.9-3.7 2.1/11199=97, 11198=77...(14) QD1 ILE 90 + HH2 TRP 16 OK 26 79 45 74 2.9-11.9 10686/2.5=66...(4) QD2 LEU 12 - HH2 TRP 16 far 0 100 0 - 7.3-9.8 Violated in 0 structures by 0.00 A. Peak 10299 from cnoeabs.peaks (7.32, 1.38, 26.78 ppm; 5.18 A): 1 out of 5 assignments used, quality = 0.99: H ASN 20 + HG LEU 17 OK 99 100 100 99 5.1-6.6 8115/3.0=87, 8541/3.0=73...(6) QE PHE 104 - HG LEU 17 far 0 100 0 - 8.1-12.3 HE3 TRP 80 - HG LEU 17 far 0 96 0 - 8.4-12.0 HZ PHE 10 - HG13 ILE 11 far 0 49 0 - 9.0-9.8 HH2 TRP 16 - HG LEU 17 far 0 59 0 - 9.3-11.3 Violated in 18 structures by 0.84 A. Peak 10300 from cnoeabs.peaks (7.29, 0.84, 25.77 ppm; 4.66 A): 1 out of 7 assignments used, quality = 0.95: H ASN 20 + QD1 LEU 17 OK 95 96 100 100 3.4-5.0 8115/3.1=71, 8541/3.1=59...(13) QE PHE 104 - HG LEU 15 far 0 95 0 - 7.5-10.5 HE3 TRP 80 - QD1 LEU 17 far 0 100 0 - 7.6-9.5 QE PHE 104 - QD1 LEU 17 far 0 96 0 - 8.3-11.7 H ASN 20 - HG LEU 15 far 0 95 0 - 9.0-12.0 HH2 TRP 42 - QD1 LEU 17 far 0 93 0 - 9.6-12.3 HE22 GLN 81 - QD1 LEU 17 far 0 61 0 - 9.9-14.5 Violated in 3 structures by 0.04 A. Peak 10301 from cnoeabs.peaks (8.85, 0.84, 22.53 ppm; 4.06 A): 1 out of 5 assignments used, quality = 0.84: H GLU 101 + QG2 VAL 102 OK 84 84 100 100 2.9-3.7 8525=92, 7268/4.0=63...(12) H LYS 13 - QG2 VAL 102 far 0 84 0 - 6.0-6.7 H SER 105 - QD2 LEU 17 far 0 97 0 - 7.1-9.1 H TRP 80 - QG2 VAL 102 far 0 55 0 - 7.3-7.9 H SER 105 - QG2 VAL 102 far 0 78 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 10302 from cnoeabs.peaks (4.69, 5.05, 52.91 ppm; 3.86 A): 1 out of 5 assignments used, quality = 0.24: HA TRP 16 + HA LEU 17 OK 24 93 100 26 4.4-4.5 210/3.0=17, 10988/8873=7 HA LEU 36 - HA GLN 27 poor 9 43 20 - 5.1-6.4 HA ASN 108 - HA LEU 17 far 5 100 5 - 5.3-19.8 HA ILE 90 - HA LEU 17 far 0 99 0 - 6.5-13.4 HA LEU 12 - HA GLN 27 far 0 55 0 - 7.8-8.2 Violated in 20 structures by 0.57 A. Peak 10303 from cnoeabs.peaks (0.49, 0.84, 22.53 ppm; 3.26 A): 1 out of 6 assignments used, quality = 0.77: QG2 VAL 14 + QG2 VAL 102 OK 77 79 100 98 3.3-3.8 8095/2.1=69, 8812=38...(21) HG12 ILE 77 - QG2 VAL 102 far 0 80 0 - 5.7-7.8 QD2 LEU 51 - QG2 VAL 102 far 0 80 0 - 5.8-7.0 HG3 LYS 98 - QG2 VAL 102 far 0 78 0 - 7.3-8.5 QG2 VAL 14 - QD2 LEU 17 far 0 98 0 - 7.5-8.4 HG12 ILE 77 - QD2 LEU 17 far 0 99 0 - 10.0-11.7 Violated in 20 structures by 0.24 A. Peak 10306 from cnoeabs.peaks (6.93, 2.42, 33.69 ppm; 4.57 A): 2 out of 9 assignments used, quality = 1.00: HE22 GLN 19 + HG2 GLN 19 OK 100 100 100 100 2.1-4.1 3.5=100 HE22 GLN 19 + HG3 GLN 19 OK 75 75 100 100 3.3-4.1 3.5=100 HZ3 TRP 48 - HG3 GLN 49 far 7 50 15 - 3.7-7.7 QE PHE 41 - HG2 GLN 19 far 0 65 0 - 6.7-12.2 QE PHE 41 - HG3 GLN 19 far 0 42 0 - 6.9-11.7 QD PHE 41 - HG2 GLN 19 far 0 77 0 - 6.9-11.0 QD PHE 41 - HG3 GLN 19 far 0 51 0 - 7.8-10.9 H LEU 17 - HG3 GLN 19 far 0 73 0 - 7.9-10.1 H LEU 17 - HG2 GLN 19 far 0 99 0 - 8.0-10.1 Violated in 0 structures by 0.00 A. Peak 10307 from cnoeabs.peaks (0.81, 5.61, 47.96 ppm; 4.79 A): 2 out of 5 assignments used, quality = 1.00: QG2 ILE 23 + HA ALA 22 OK 100 100 100 100 3.6-4.0 8911=100, 6285/6281=74...(12) QD1 LEU 17 + HA ALA 22 OK 62 75 100 82 3.6-5.4 ~10210=32, 11190/3.0=22...(9) QD2 LEU 17 - HA ALA 22 poor 12 61 20 - 5.9-7.7 HG LEU 15 - HA ALA 22 far 0 65 0 - 6.7-8.5 QG2 VAL 102 - HA ALA 22 far 0 70 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 10308 from cnoeabs.peaks (1.23, 5.61, 47.96 ppm; 5.04 A): 2 out of 2 assignments used, quality = 1.00: HG13 ILE 23 + HA ALA 22 OK 100 100 100 100 3.6-4.1 8910=94, 635/6281=82...(11) HB3 LEU 15 + HA ALA 22 OK 100 100 100 100 4.6-6.1 8128/2.1=61, ~8125=58...(16) Violated in 0 structures by 0.00 A. Peak 10309 from cnoeabs.peaks (0.83, 4.45, 58.32 ppm; 4.01 A): 3 out of 19 assignments used, quality = 0.93: QD1 LEU 17 + HA VAL 21 OK 68 100 100 68 2.5-3.9 4.8/8841=31...(7) QD2 LEU 17 + HA VAL 21 OK 64 99 95 68 4.6-5.7 4.8/8841=31...(8) QG2 ILE 23 + HA VAL 21 OK 37 75 60 82 5.1-5.7 11149/3.2=63...(6) QG1 VAL 6 - HA SER 9 poor 13 66 20 - 4.9-8.2 QG2 VAL 6 - HA SER 9 poor 11 68 45 38 4.2-8.5 8673/10280=30, 63/2.9=10 QD1 LEU 109 - HA SER 107 lone 0 46 50 1 4.4-7.2 QD2 LEU 17 - HA SER 107 far 0 46 0 - 6.1-13.1 HG LEU 15 - HA SER 107 far 0 46 0 - 6.5-12.4 HG LEU 15 - HA VAL 21 far 0 100 0 - 6.5-8.4 QG2 ILE 11 - HA SER 9 far 0 60 0 - 6.6-7.4 QG2 VAL 25 - HA SER 9 far 0 63 0 - 7.5-9.1 QD1 LEU 17 - HA SER 107 far 0 47 0 - 7.7-15.0 QG1 VAL 103 - HA SER 107 far 0 24 0 - 8.0-12.2 HB2 LYS 84 - HA VAL 21 far 0 100 0 - 8.7-11.6 QD1 LEU 12 - HA VAL 21 far 0 98 0 - 8.8-9.9 QD1 LEU 51 - HA VAL 21 far 0 88 0 - 8.9-12.7 QD1 LEU 109 - HA VAL 21 far 0 100 0 - 9.3-20.3 QG1 VAL 103 - HA SER 9 far 0 36 0 - 9.4-11.8 QD1 ILE 67 - HA SER 9 far 0 41 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 10310 from cnoeabs.peaks (4.47, 0.13, 21.17 ppm; 4.18 A): 1 out of 4 assignments used, quality = 0.85: HA VAL 21 + QB ALA 22 OK 85 88 100 97 3.8-4.0 576/2.9=66, 5.0=59...(10) HA GLN 19 - QB ALA 22 far 0 82 0 - 8.5-9.6 HA GLN 89 - QB ALA 22 far 0 70 0 - 9.2-15.6 HA SER 107 - QB ALA 22 far 0 98 0 - 9.3-14.0 Violated in 0 structures by 0.00 A. Peak 10311 from cnoeabs.peaks (1.87, 0.75, 13.70 ppm; 3.66 A): 1 out of 10 assignments used, quality = 0.86: HB VAL 103 + QD1 ILE 11 OK 86 95 100 90 3.9-4.2 8055/167=29, ~10720=29...(18) HB VAL 76 - QD1 ILE 23 poor 20 84 30 78 4.7-6.7 2399/8919=35, ~10929=18...(15) HB3 LEU 12 - QD1 ILE 23 far 0 99 0 - 5.5-6.3 HB3 LEU 12 - QD1 ILE 11 far 0 93 0 - 6.5-6.7 HG3 PRO 35 - QD1 ILE 11 far 0 71 0 - 7.5-9.3 HB VAL 103 - QD1 ILE 23 far 0 100 0 - 8.3-10.6 HB3 ARG 44 - QD1 ILE 23 far 0 98 0 - 8.7-11.3 HB3 GLN 96 - QD1 ILE 11 far 0 95 0 - 9.0-16.0 HB2 GLU 110 - QD1 ILE 11 far 0 85 0 - 9.3-22.9 HG3 GLU 56 - QD1 ILE 23 far 0 87 0 - 9.6-11.9 Violated in 20 structures by 0.45 A. Peak 10312 from cnoeabs.peaks (0.98, 0.20, 23.38 ppm; 4.56 A): 4 out of 7 assignments used, quality = 1.00: QG1 VAL 25 + QB ALA 24 OK 100 100 100 100 4.2-5.0 4.0/6304=67, 678/4.4=65...(20) QG2 THR 37 + QB ALA 24 OK 93 94 100 98 4.3-5.2 8266/6304=68...(13) HB2 LEU 15 + QB ALA 24 OK 34 90 100 38 4.6-5.5 4.0/655=21...(4) QG1 VAL 14 + QB ALA 24 OK 33 75 50 89 5.8-6.5 3.2/8957=28, ~8937=28...(9) QG1 VAL 76 - QB ALA 24 far 0 61 0 - 6.9-7.6 QG2 THR 33 - QB ALA 24 far 0 61 0 - 7.9-8.7 HG13 ILE 28 - QB ALA 24 far 0 85 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 10313 from cnoeabs.peaks (1.14, 0.20, 23.38 ppm; 4.40 A): 3 out of 7 assignments used, quality = 1.00: HG3 LYS 13 + QB ALA 24 OK 99 100 100 100 2.0-4.9 3.9/8802=55, 3.9/8807=49...(18) HG2 LYS 13 + QB ALA 24 OK 99 100 100 100 3.2-4.9 3.9/8802=55, 3.9/8807=49...(18) HG LEU 51 + QB ALA 24 OK 32 75 55 78 4.4-7.6 2.1/8149=23, ~10422=21...(13) HB2 LEU 51 - QB ALA 24 poor 15 61 25 - 5.0-7.6 HB VAL 14 - QB ALA 24 far 0 93 0 - 5.9-6.9 HB2 LEU 12 - QB ALA 24 far 0 59 0 - 6.0-6.4 QD1 LEU 36 - QB ALA 24 far 0 99 0 - 7.0-7.7 Violated in 0 structures by 0.00 A. Peak 10314 from cnoeabs.peaks (1.71, 4.25, 50.30 ppm; 4.73 A): 2 out of 4 assignments used, quality = 1.00: HG12 ILE 23 + HA ALA 24 OK 100 100 100 100 3.5-4.3 4.0/8956=52, ~650=50...(18) HB VAL 25 + HA ALA 24 OK 99 100 100 99 4.0-4.5 3.8/654=74, ~10318=36...(17) HB3 LEU 36 - HA ALA 24 far 0 73 0 - 6.8-9.0 HG LEU 55 - HA ALA 24 far 0 79 0 - 7.5-8.8 Violated in 0 structures by 0.00 A. Peak 10315 from cnoeabs.peaks (2.48, 0.20, 23.38 ppm; 5.06 A): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 13 + QB ALA 24 OK 100 100 100 100 2.0-5.5 8807=100, 1.8/8802=96...(10) HB3 TYR 39 + QB ALA 24 OK 82 82 100 100 2.5-4.7 3.0/9199=90, 2.5/8147=83...(7) Violated in 0 structures by 0.00 A. Peak 10316 from cnoeabs.peaks (2.59, 0.20, 23.38 ppm; 5.26 A): 1 out of 2 assignments used, quality = 1.00: HE2 LYS 13 + QB ALA 24 OK 100 100 100 100 3.4-4.6 8802=100, 1.8/8807=93...(10) HB3 ASP 53 - QB ALA 24 far 0 79 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 10318 from cnoeabs.peaks (8.89, 5.11, 60.23 ppm; 4.55 A): 1 out of 3 assignments used, quality = 0.83: H ALA 24 + HA VAL 25 OK 83 85 100 97 4.6-4.8 ~6304=40, ~654=39...(18) H LEU 15 - HA VAL 25 far 0 100 0 - 9.1-9.7 H SER 105 - HA VAL 25 far 0 75 0 - 9.3-10.6 Violated in 20 structures by 0.12 A. Peak 10320 from cnoeabs.peaks (0.78, 1.71, 35.27 ppm; 3.49 A): 2 out of 9 assignments used, quality = 0.99: QD2 LEU 36 + HB VAL 25 OK 96 99 100 98 3.3-4.4 8247/2.1=43, ~8944=36...(24) QG2 VAL 69 + HB VAL 25 OK 69 100 100 69 3.3-4.8 9402/2.1=13...(16) QG2 ILE 90 - HB3 LYS 88 poor 19 93 20 - 3.9-6.9 QD1 ILE 23 - HB VAL 25 far 0 85 0 - 5.0-6.9 HB3 LEU 55 - HB VAL 25 far 0 99 0 - 6.4-7.3 QD1 ILE 11 - HB VAL 25 far 0 98 0 - 7.2-8.1 QG2 ILE 23 - HB VAL 25 far 0 87 0 - 7.4-8.2 HG2 LYS 52 - HB VAL 25 far 0 97 0 - 7.5-9.7 QD1 ILE 67 - HB VAL 25 far 0 90 0 - 9.0-11.5 Violated in 6 structures by 0.02 A. Peak 10321 from cnoeabs.peaks (1.42, 0.85, 24.01 ppm; 3.36 A): 5 out of 19 assignments used, quality = 0.84: HG LEU 70 + QD1 LEU 51 OK 37 82 50 90 3.2-7.7 ~9410=38, ~9409=29...(15) QB ALA 47 + QD1 LEU 51 OK 33 82 55 73 2.7-5.9 9289/9220=27...(14) HG LEU 70 + QG2 VAL 25 OK 30 100 70 42 4.0-6.4 2.1/8468=18...(7) HB2 LEU 36 + QG2 VAL 25 OK 29 63 50 92 3.1-6.2 8945/2.1=32, ~8944=25...(21) QB ALA 47 + QD1 LEU 12 OK 25 98 50 52 4.7-5.1 8303/188=18, 9211/9210=9...(10) HG13 ILE 11 - QG2 VAL 25 far 15 100 15 - 4.7-6.3 HB3 LYS 52 - QD1 LEU 51 far 6 63 10 - 4.8-6.4 HG LEU 70 - QD1 LEU 12 far 5 98 5 - 4.8-6.7 HB2 LEU 36 - QD1 LEU 51 far 0 46 0 - 5.6-9.9 HB3 LYS 52 - QG2 VAL 25 far 0 84 0 - 5.6-8.1 QB ALA 47 - QG2 VAL 25 far 0 100 0 - 6.0-7.4 QB ALA 57 - QD1 LEU 51 far 0 71 0 - 6.4-8.7 QB ALA 57 - QG2 VAL 25 far 0 92 0 - 6.6-9.0 HB3 LYS 52 - QD1 LEU 12 far 0 81 0 - 6.7-8.9 HG13 ILE 11 - QD1 LEU 12 far 0 99 0 - 6.9-7.5 HG13 ILE 11 - QD1 LEU 51 far 0 83 0 - 7.1-10.3 HB2 LEU 36 - QD1 LEU 12 far 0 61 0 - 7.4-8.8 HG LEU 17 - QD1 LEU 12 far 0 59 0 - 9.8-11.4 HG LEU 17 - QD1 LEU 51 far 0 44 0 - 9.8-13.9 Violated in 8 structures by 0.05 A. Peak 10323 from cnoeabs.peaks (5.05, 2.32, 43.62 ppm; 4.51 A): 4 out of 4 assignments used, quality = 1.00: HA PRO 35 + HB2 ASP 26 OK 92 100 100 92 4.7-5.8 10941/3.0=75, ~9132=39...(7) HA PRO 35 + HB3 ASP 26 OK 92 100 100 92 3.5-4.7 10941/3.0=75, ~9132=39...(7) HA GLN 27 + HB2 ASP 26 OK 87 88 100 98 5.1-5.7 2.9/6323=42, ~6322=40...(17) HA GLN 27 + HB3 ASP 26 OK 86 87 100 98 4.3-4.8 2.9/6323=43, ~6322=40...(17) Violated in 0 structures by 0.00 A. Peak 10324 from cnoeabs.peaks (7.26, 5.03, 53.30 ppm; 4.41 A): 3 out of 3 assignments used, quality = 1.00: QE PHE 10 + HA GLN 27 OK 99 99 100 99 3.9-4.7 2.2/9015=86, 5.6/8045=40...(16) HH2 TRP 60 + HA GLN 27 OK 88 100 100 88 3.9-5.2 9011/726=28...(12) HZ3 TRP 60 + HA GLN 27 OK 36 61 90 66 4.8-6.3 10811/5.8=17...(11) Violated in 0 structures by 0.00 A. Peak 10327 from cnoeabs.peaks (1.10, 2.07, 33.17 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.97: QG2 THR 8 + HG2 GLN 27 OK 97 97 100 100 2.0-4.3 8032=97, 8693/1.8=84...(18) QG2 THR 5 - HG2 GLN 27 far 0 65 0 - 8.7-14.5 Violated in 0 structures by 0.00 A. Peak 10329 from cnoeabs.peaks (3.94, 0.68, 12.63 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.99: HB THR 33 + QD1 ILE 28 OK 99 99 100 100 2.6-5.0 9103=99, 3.0/8180=78...(18) HA3 GLY 30 - QD1 ILE 28 far 0 91 0 - 6.9-8.6 Violated in 1 structures by 0.00 A. Peak 10330 from cnoeabs.peaks (3.65, 4.25, 61.29 ppm; 4.63 A): 3 out of 6 assignments used, quality = 1.00: HB3 SER 34 + HA ILE 28 OK 96 100 100 96 3.8-5.5 6430/9023=70...(6) HB2 SER 9 + HA ILE 28 OK 80 100 80 100 4.6-6.4 8036/3.0=42, 8037/3.2=41...(22) HB3 SER 9 + HA ILE 28 OK 40 100 40 100 4.7-6.6 8036/3.0=42, 8037/3.2=41...(21) HD3 PRO 100 - HA VAL 102 far 3 70 5 - 5.3-8.3 HA2 GLY 30 - HA ILE 28 far 0 71 0 - 7.3-8.2 HA2 GLY 97 - HA VAL 102 far 0 70 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 10331 from cnoeabs.peaks (3.94, 4.25, 61.29 ppm; 4.42 A): 1 out of 3 assignments used, quality = 1.00: HB THR 33 + HA ILE 28 OK 100 100 100 100 3.1-4.4 9111=100, 2.1/8221=98...(16) HA3 GLY 30 - HA ILE 28 far 0 85 0 - 7.2-8.1 HA LEU 70 - HA VAL 102 far 0 81 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 10336 from cnoeabs.peaks (8.02, 0.78, 17.00 ppm; 4.88 A): 2 out of 5 assignments used, quality = 0.94: H GLY 32 + QG2 ILE 28 OK 93 98 100 95 3.0-4.7 10813/4.1=71...(8) H LYS 88 + QG2 ILE 90 OK 20 76 35 77 5.4-8.7 4.9/10076=52...(6) HD22 ASN 68 - QG2 ILE 28 far 0 91 0 - 7.9-12.0 H GLN 50 - QG2 ILE 23 far 0 59 0 - 8.0-8.6 HD22 ASN 68 - QG2 ILE 23 far 0 78 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 10343 from cnoeabs.peaks (7.30, 0.69, 83.29 ppm; 3.45 A): 0 out of 0 assignments used, quality = 0.00: Peak 10344 from cnoeabs.peaks (9.16, 0.72, 20.00 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.94: H GLN 27 + QG2 VAL 29 OK 94 94 100 100 4.8-5.3 6329/8195=80...(14) Violated in 11 structures by 0.05 A. Peak 10345 from cnoeabs.peaks (5.24, 1.81, 33.28 ppm; 4.62 A): 1 out of 1 assignment used, quality = 0.99: HA THR 33 + HB VAL 29 OK 99 99 100 100 3.4-5.3 8186/2.1=91...(10) Violated in 1 structures by 0.04 A. Peak 10346 from cnoeabs.peaks (0.78, 5.25, 59.81 ppm; 3.77 A): 3 out of 5 assignments used, quality = 1.00: QG2 ILE 28 + HA THR 33 OK 100 100 100 100 2.6-3.5 8179=93, 3.2/10709=62...(22) QD1 ILE 11 + HA THR 33 OK 93 96 100 98 3.1-5.3 11213=42, 8214/941=38...(16) QG1 VAL 29 + HA THR 33 OK 57 77 75 99 4.7-6.1 2.1/8186=71, 4.0/8181=52...(11) QD2 LEU 109 - HA THR 33 far 0 81 0 - 7.1-22.1 QD2 LEU 36 - HA THR 33 far 0 99 0 - 7.6-8.1 Violated in 0 structures by 0.00 A. Peak 10350 from cnoeabs.peaks (0.72, 3.65, 64.80 ppm; 2.96 A): 2 out of 3 assignments used, quality = 1.00: QG2 VAL 29 + HB3 SER 34 OK 100 100 100 100 1.8-2.8 8188=88, 8187/1.8=59...(22) QG1 VAL 29 + HB3 SER 34 OK 58 79 75 98 4.0-5.2 2.1/8188=58, 8191=45...(16) QD2 LEU 109 - HB3 SER 34 far 0 75 0 - 8.6-21.9 Violated in 0 structures by 0.00 A. Peak 10351 from cnoeabs.peaks (2.04, 0.79, 25.52 ppm; 4.50 A): 1 out of 3 assignments used, quality = 0.73: HG2 GLN 27 + QD2 LEU 36 OK 73 73 100 100 4.5-5.1 8254/2.1=90, 3.5/9149=61...(25) HG2 PRO 35 - QD2 LEU 36 far 0 88 0 - 7.4-7.9 HB2 TYR 39 - QD2 LEU 36 far 0 100 0 - 9.7-12.1 Violated in 19 structures by 0.18 A. Peak 10352 from cnoeabs.peaks (10.42, 1.15, 24.55 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.96: HE1 TRP 60 + QD1 LEU 36 OK 96 96 100 100 3.7-5.2 9598=96, 2.8/8239=89...(16) Violated in 10 structures by 0.22 A. Peak 10353 from cnoeabs.peaks (7.12, 4.52, 58.40 ppm; 4.84 A): 2 out of 3 assignments used, quality = 0.99: QD PHE 40 + HA TYR 39 OK 99 99 100 99 3.7-4.7 10771=87, 6488/6480=87...(7) HZ PHE 40 + HA TYR 39 OK 44 81 70 78 5.2-7.0 3.8/10771=54...(6) HD2 HIS 59 - HA SER 4 far 0 42 0 - 10.0-23.5 Violated in 0 structures by 0.00 A. Peak 10354 from cnoeabs.peaks (8.82, 4.52, 58.40 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.96: H ILE 23 + HA TYR 39 OK 96 98 100 98 3.0-4.9 8562/6480=81, 8924=63...(5) H LYS 13 - HA TYR 39 poor 9 65 55 26 5.9-7.0 8793/9199=25 Violated in 4 structures by 0.02 A. Peak 10365 from cnoeabs.peaks (2.94, 2.68, 40.80 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ASP 82 + HB2 ASP 82 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASN 78 - HB2 ASP 82 far 0 63 0 - 4.9-8.7 HD3 ARG 66 - HB3 ASP 65 far 0 25 0 - 5.3-7.6 HD3 ARG 44 - HB2 PHE 40 far 0 63 0 - 8.1-11.9 HD2 ARG 44 - HB2 PHE 40 far 0 65 0 - 8.5-12.0 HB2 TRP 60 - HB3 ASP 65 far 0 34 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 10366 from cnoeabs.peaks (2.68, 2.68, 40.80 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ASP 82 + HB2 ASP 82 OK 100 100 - 100 HB2 PHE 40 + HB2 PHE 40 OK 80 80 - 100 HB3 ASP 65 + HB3 ASP 65 OK 33 33 - 100 Peak 10367 from cnoeabs.peaks (4.42, 2.68, 40.80 ppm; 3.06 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 82 + HB2 ASP 82 OK 100 100 100 100 2.6-3.0 3.0=100 HA ASN 78 - HB2 ASP 82 far 0 65 0 - 5.4-8.7 HA VAL 21 - HB2 PHE 40 far 0 61 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 10368 from cnoeabs.peaks (4.42, 2.94, 40.80 ppm; 2.98 A): 2 out of 5 assignments used, quality = 1.00: * HA ASP 82 + HB3 ASP 82 OK 100 100 100 100 2.6-3.0 10382=100, 3.0/10378=47...(6) HA VAL 103 + HB2 PHE 104 OK 43 69 85 73 4.2-4.8 8530/4.1=23...(15) HA ASN 78 - HB3 ASP 82 far 0 65 0 - 5.4-7.6 HA VAL 103 - HB3 PHE 104 far 0 70 0 - 5.6-5.6 HA GLU 101 - HB2 PHE 104 far 0 93 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 10369 from cnoeabs.peaks (2.68, 2.94, 40.80 ppm; 2.41 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASP 82 + HB3 ASP 82 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 84 - HB3 ASP 82 far 0 95 0 - 7.6-10.7 HB2 ASN 87 - HB3 ASP 82 far 0 98 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 10370 from cnoeabs.peaks (4.72, 2.94, 40.80 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.82: HA PHE 79 + HB3 ASP 82 OK 82 93 100 88 2.6-4.2 10371/1.8=70...(10) HA TRP 16 - HB3 PHE 104 far 0 91 0 - 6.7-9.0 HA TRP 16 - HB2 PHE 104 far 0 90 0 - 8.1-10.5 HA ASN 108 - HB3 PHE 104 far 0 64 0 - 9.6-12.0 Violated in 3 structures by 0.04 A. Peak 10371 from cnoeabs.peaks (4.73, 2.68, 40.80 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.87: HA PHE 79 + HB2 ASP 82 OK 87 100 100 88 2.5-5.0 10370/1.8=70...(8) Violated in 12 structures by 0.29 A. Peak 10372 from cnoeabs.peaks (7.66, 2.68, 40.80 ppm; 3.93 A): 2 out of 7 assignments used, quality = 0.96: H LYS 84 + HB2 ASP 82 OK 86 100 100 86 4.5-5.3 4.5/10374=43...(10) QD PHE 79 + HB2 ASP 82 OK 72 81 100 90 2.9-4.5 3.7/10371=51...(14) H LEU 51 - HB2 PHE 40 poor 15 49 55 54 4.8-5.8 ~10756=15, 10748/2.5=12...(8) H VAL 69 - HB3 ASP 65 far 0 34 0 - 6.8-7.7 H GLU 54 - HB2 PHE 40 far 0 74 0 - 8.4-9.5 HE3 TRP 16 - HB2 ASP 82 far 0 90 0 - 9.4-11.9 HD21 ASN 20 - HB2 PHE 40 far 0 70 0 - 9.9-13.6 Violated in 3 structures by 0.02 A. Peak 10373 from cnoeabs.peaks (7.27, 2.94, 40.80 ppm; 4.51 A): 2 out of 11 assignments used, quality = 0.98: HE22 GLN 86 + HB3 ASP 82 OK 96 100 100 96 2.0-4.4 10032/1.8=75, ~10033=60...(5) QE PHE 79 + HB3 ASP 82 OK 47 59 100 79 3.9-5.4 5.6/10370=40, ~10372=25...(9) HZ PHE 79 - HB3 ASP 82 poor 19 94 20 - 5.5-7.3 QD PHE 99 - HB3 PHE 104 far 0 61 0 - 6.1-8.8 H PHE 99 - HB2 PHE 104 far 0 91 0 - 6.4-8.6 QD PHE 99 - HB2 PHE 104 far 0 60 0 - 6.8-8.9 HE3 TRP 80 - HB3 ASP 82 far 0 70 0 - 6.8-8.1 H PHE 99 - HB3 PHE 104 far 0 92 0 - 7.4-8.7 QD PHE 99 - HB3 ASP 82 far 0 70 0 - 9.0-10.7 QE PHE 79 - HB3 PHE 104 far 0 51 0 - 9.2-13.4 QE PHE 79 - HB2 PHE 104 far 0 51 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 10374 from cnoeabs.peaks (7.52, 2.68, 40.80 ppm; 3.53 A): 1 out of 3 assignments used, quality = 0.98: * H LEU 83 + HB2 ASP 82 OK 98 100 100 98 2.2-3.6 10376/1.8=68, 4.3=56...(14) H ALA 95 - HB2 ASP 82 far 0 94 0 - 8.7-17.0 HZ2 TRP 42 - HB2 ASP 82 far 0 99 0 - 9.0-12.6 Violated in 1 structures by 0.00 A. Peak 10375 from cnoeabs.peaks (8.45, 2.68, 40.80 ppm; 3.08 A): 1 out of 7 assignments used, quality = 0.97: * H ASP 82 + HB2 ASP 82 OK 97 99 100 99 2.1-3.1 10363=85, 10378/1.8=70...(9) H TRP 48 - HB2 PHE 40 far 0 49 0 - 4.9-5.7 H ASN 78 - HB2 ASP 82 far 0 100 0 - 6.8-9.6 H ALA 22 - HB2 PHE 40 far 0 87 0 - 6.8-7.9 H HIS 7 - HB3 ASP 65 far 0 35 0 - 9.0-12.2 H LEU 55 - HB3 ASP 65 far 0 45 0 - 9.1-10.7 H LEU 55 - HB2 PHE 40 far 0 86 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 10376 from cnoeabs.peaks (7.52, 2.94, 40.80 ppm; 3.68 A): 1 out of 6 assignments used, quality = 0.99: H LEU 83 + HB3 ASP 82 OK 99 100 100 99 2.5-3.6 10374/1.8=77, 4.3=63...(10) H GLN 86 - HB3 ASP 82 far 6 61 10 - 5.1-6.5 H ALA 95 - HB2 PHE 104 far 0 87 0 - 5.2-9.4 H ALA 95 - HB3 PHE 104 far 0 88 0 - 5.6-9.1 HZ2 TRP 42 - HB3 ASP 82 far 0 98 0 - 9.6-11.3 H ALA 95 - HB3 ASP 82 far 0 96 0 - 10.0-18.1 Violated in 0 structures by 0.00 A. Peak 10377 from cnoeabs.peaks (7.65, 2.94, 40.80 ppm; 4.25 A): 4 out of 12 assignments used, quality = 0.99: H LYS 84 + HB3 ASP 82 OK 86 99 100 87 4.7-5.4 4.5/10376=49...(7) HE22 GLN 96 + HB2 PHE 104 OK 74 91 90 89 2.1-11.3 10959/2.5=46...(10) QD PHE 79 + HB3 ASP 82 OK 60 63 100 94 3.2-4.5 3.7/10370=59...(12) HE22 GLN 96 + HB3 PHE 104 OK 49 92 60 89 2.9-11.5 10959/2.5=46...(10) H GLU 94 - HB3 PHE 104 far 5 94 5 - 4.0-10.4 H GLU 94 - HB2 PHE 104 far 5 93 5 - 3.4-10.7 HE3 TRP 16 - HB3 PHE 104 far 3 66 5 - 5.5-10.3 HE3 TRP 16 - HB2 PHE 104 far 0 66 0 - 6.5-11.4 HD21 ASN 108 - HB3 PHE 104 far 0 93 0 - 9.1-15.0 HD21 ASN 108 - HB2 PHE 104 far 0 92 0 - 9.6-16.0 QD PHE 79 - HB2 PHE 104 far 0 55 0 - 9.7-12.9 QD PHE 79 - HB3 PHE 104 far 0 55 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 10378 from cnoeabs.peaks (8.46, 2.94, 40.80 ppm; 3.03 A): 1 out of 3 assignments used, quality = 0.99: * H ASP 82 + HB3 ASP 82 OK 99 100 100 99 2.1-3.2 10364=90, 10375/1.8=66...(8) H ASN 78 - HB3 ASP 82 far 0 100 0 - 6.8-8.9 H ALA 22 - HB3 PHE 104 far 0 94 0 - 9.6-10.9 Violated in 2 structures by 0.01 A. Peak 10379 from cnoeabs.peaks (7.26, 2.68, 40.80 ppm; 4.21 A): 3 out of 9 assignments used, quality = 0.98: HE22 GLN 86 + HB2 ASP 82 OK 96 99 100 97 2.2-4.0 10032=71, 1.7/10033=69...(6) QE PHE 10 + HB3 ASP 65 OK 40 42 100 95 3.2-3.8 ~10728=34, ~10466=34...(12) HZ PHE 79 + HB2 ASP 82 OK 28 97 50 57 4.4-6.8 3.8/10372=23...(6) HE3 TRP 60 - HB3 ASP 65 far 0 23 0 - 6.5-7.7 HE3 TRP 80 - HB2 ASP 82 far 0 61 0 - 6.7-8.6 HH2 TRP 60 - HB3 ASP 65 far 0 45 0 - 7.2-9.4 QD PHE 99 - HB2 ASP 82 far 0 61 0 - 8.9-10.7 HE3 TRP 48 - HB2 PHE 40 far 0 85 0 - 9.0-10.1 HH2 TRP 42 - HB2 ASP 82 far 0 98 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 10380 from cnoeabs.peaks (4.42, 4.42, 57.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 82 + HA ASP 82 OK 100 100 - 100 Peak 10381 from cnoeabs.peaks (3.16, 4.42, 57.20 ppm; 3.58 A): 0 out of 1 assignment used, quality = 0.00: HB3 ASN 85 - HA ASP 82 far 4 82 5 - 4.7-6.3 Violated in 20 structures by 2.14 A. Peak 10382 from cnoeabs.peaks (2.94, 4.42, 57.20 ppm; 2.89 A): 1 out of 2 assignments used, quality = 0.97: * HB3 ASP 82 + HA ASP 82 OK 97 100 100 97 2.6-3.0 3.0=89, 10378/3.0=44...(6) HB3 ASN 78 - HA ASP 82 far 0 63 0 - 6.7-8.8 Violated in 3 structures by 0.01 A. Peak 10383 from cnoeabs.peaks (2.68, 4.42, 57.20 ppm; 3.10 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASP 82 + HA ASP 82 OK 100 100 100 100 2.6-3.0 3.0=100 HE2 LYS 84 - HA ASP 82 far 0 98 0 - 5.7-9.0 HB2 ASN 87 - HA ASP 82 far 0 99 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 10384 from cnoeabs.peaks (2.48, 4.42, 57.20 ppm; 4.54 A): 2 out of 4 assignments used, quality = 0.92: HG3 GLN 81 + HA ASP 82 OK 80 91 100 89 3.5-5.7 ~10393=35, 10629/3.0=32...(10) HG3 GLN 86 + HA ASP 82 OK 60 79 100 75 3.6-4.3 10012/10014=22...(8) HE3 LYS 98 - HA ASP 82 far 0 77 0 - 8.6-13.2 HE2 LYS 98 - HA ASP 82 far 0 71 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 10385 from cnoeabs.peaks (2.94, 2.94, 40.80 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 ASP 82 + HB3 ASP 82 OK 100 100 - 100 HB3 PHE 104 + HB3 PHE 104 OK 94 94 - 100 HB2 PHE 104 + HB2 PHE 104 OK 92 92 - 100 Peak 10386 from cnoeabs.peaks (7.20, 4.42, 57.20 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.96: * HD21 ASN 85 + HA ASP 82 OK 96 96 100 100 2.0-4.2 10014=92, 1.7/10389=89...(9) HZ3 TRP 80 - HA ASP 82 far 0 91 0 - 7.5-9.2 Violated in 0 structures by 0.00 A. Peak 10388 from cnoeabs.peaks (7.53, 4.42, 57.20 ppm; 4.05 A): 2 out of 4 assignments used, quality = 1.00: H LEU 83 + HA ASP 82 OK 100 100 100 100 3.5-3.6 3.6=100 H GLN 86 + HA ASP 82 OK 39 79 100 49 4.1-4.9 4.6/10391=39...(3) HZ2 TRP 42 - HA ASP 82 far 0 90 0 - 8.6-11.4 HD21 ASN 78 - HA ASP 82 far 0 71 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 10389 from cnoeabs.peaks (7.96, 4.42, 57.20 ppm; 3.79 A): 1 out of 1 assignment used, quality = 0.89: * HD22 ASN 85 + HA ASP 82 OK 89 95 100 94 2.3-3.5 10015=70, 1.7/10386=61...(9) Violated in 0 structures by 0.00 A. Peak 10390 from cnoeabs.peaks (8.46, 4.42, 57.20 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 82 + HA ASP 82 OK 100 100 100 100 2.8-2.9 3.0=100 H ASN 78 - HA ASP 82 far 0 100 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 10391 from cnoeabs.peaks (8.76, 4.42, 57.20 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.73: * H ASN 85 + HA ASP 82 OK 73 98 100 75 3.5-4.0 5.6/10389=36...(8) Violated in 0 structures by 0.00 A. Peak 10395 from cnoeabs.peaks (4.59, 7.07, 130.15 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.99: HB THR 37 + QE PHE 40 OK 99 100 100 99 2.7-3.9 2.1/10400=51...(19) HA ASN 71 - QE PHE 99 far 0 79 0 - 8.0-10.2 HA PHE 41 - QE PHE 40 far 0 80 0 - 8.0-8.2 Violated in 0 structures by 0.00 A. Peak 10396 from cnoeabs.peaks (3.46, 7.07, 130.15 ppm; 4.30 A): 3 out of 6 assignments used, quality = 1.00: HA LEU 51 + QE PHE 40 OK 100 100 100 100 1.9-3.1 8325=48, 8325/2.2=43...(26) HB2 SER 38 + QE PHE 40 OK 87 88 100 99 3.2-4.5 1.8/8272=79, 8271=49...(13) HA ALA 95 + QE PHE 99 OK 35 79 55 80 5.0-12.7 ~10856=40...(7) HB3 TRP 80 - QE PHE 99 poor 20 80 25 - 5.0-7.5 HA GLN 49 - QE PHE 40 far 0 99 0 - 7.0-8.4 HA ARG 66 - QE PHE 40 far 0 99 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 10397 from cnoeabs.peaks (2.34, 7.07, 130.15 ppm; 4.64 A): 2 out of 7 assignments used, quality = 1.00: HG2 GLU 54 + QE PHE 40 OK 99 99 100 100 2.7-3.5 10764/2.2=69...(19) HG2 GLU 75 + QE PHE 99 OK 39 50 85 92 4.2-6.3 1.8/9945=42, 9946=25...(13) HB2 GLU 101 - QE PHE 99 far 4 75 5 - 5.2-10.1 HB2 PRO 100 - QE PHE 99 far 0 56 0 - 7.4-9.1 HB2 GLN 81 - QE PHE 99 far 0 73 0 - 8.3-10.8 HB2 ASP 26 - QE PHE 40 far 0 93 0 - 8.8-11.1 HB3 ASP 26 - QE PHE 40 far 0 97 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 10398 from cnoeabs.peaks (2.26, 7.07, 130.15 ppm; 4.59 A): 5 out of 15 assignments used, quality = 1.00: HG3 GLU 54 + QE PHE 40 OK 100 100 100 100 3.6-4.6 10765/2.2=67...(19) HB2 GLU 75 + QE PHE 99 OK 79 80 100 98 2.1-3.9 3.0/9945=34...(17) HB3 GLU 75 + QE PHE 99 OK 78 80 100 98 2.1-4.3 3.0/9945=34...(17) HB3 GLN 72 + QE PHE 99 OK 23 76 55 56 4.4-7.3 3.0/2278=27...(6) HG3 GLU 101 + QE PHE 99 OK 21 71 75 40 3.1-8.9 10729/2.2=12, ~10194=11...(5) HG2 GLU 101 - QE PHE 99 far 4 72 5 - 4.8-9.5 HG2 GLN 72 - QE PHE 99 far 0 56 0 - 6.4-8.3 HB3 GLN 49 - QE PHE 40 far 0 97 0 - 7.7-9.3 HG2 GLN 49 - QE PHE 40 far 0 69 0 - 8.4-10.6 HG3 GLU 94 - QE PHE 99 far 0 78 0 - 8.4-12.9 HG2 GLN 89 - QE PHE 99 far 0 72 0 - 8.5-15.4 HG3 GLN 89 - QE PHE 99 far 0 59 0 - 8.5-16.6 HG2 GLN 96 - QE PHE 99 far 0 81 0 - 8.9-11.9 HB2 GLN 86 - QE PHE 99 far 0 81 0 - 10.0-12.8 HG2 GLN 72 - QE PHE 40 far 0 77 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 10399 from cnoeabs.peaks (1.10, 7.07, 130.15 ppm; 5.11 A): 3 out of 4 assignments used, quality = 1.00: HB2 LEU 51 + QE PHE 40 OK 100 100 100 100 2.0-5.2 10417/2.2=58, ~10759=49...(27) HG LEU 51 + QE PHE 40 OK 100 100 100 100 1.9-5.4 ~10759=60, ~9220=58...(28) HD3 LYS 98 + QE PHE 99 OK 79 79 100 100 2.7-5.4 ~10731=46, ~10915=44...(27) HB VAL 14 - QE PHE 99 far 11 72 15 - 4.6-8.2 Violated in 0 structures by 0.00 A. Peak 10400 from cnoeabs.peaks (0.99, 7.07, 130.15 ppm; 4.07 A): 2 out of 7 assignments used, quality = 0.99: QG2 THR 37 + QE PHE 40 OK 99 99 100 100 3.0-4.0 2.1/10395=65, 8265=51...(29) QG1 VAL 25 + QE PHE 40 OK 57 98 65 89 4.1-6.3 1073/10395=17...(23) QG1 VAL 14 - QE PHE 99 poor 15 42 35 - 3.7-6.5 QG2 THR 74 - QE PHE 99 far 0 63 0 - 6.6-7.8 QG1 VAL 14 - QE PHE 40 far 0 59 0 - 9.0-10.3 HB2 LEU 15 - QE PHE 40 far 0 77 0 - 9.0-10.2 HB2 LEU 15 - QE PHE 99 far 0 56 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 10401 from cnoeabs.peaks (1.43, 5.03, 56.49 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 47 + HA PHE 40 OK 100 100 100 100 3.7-4.8 8307/3.0=74, 9214/3.0=66...(12) Violated in 11 structures by 0.05 A. Peak 10402 from cnoeabs.peaks (0.85, 7.07, 130.15 ppm; 3.81 A): 4 out of 15 assignments used, quality = 1.00: QD1 LEU 51 + QE PHE 40 OK 99 100 100 100 1.9-3.5 9220/2.2=57, 8157=46...(34) QG2 VAL 102 + QE PHE 99 OK 74 76 100 97 3.1-4.7 8844/2.2=42...(21) QG2 VAL 25 + QE PHE 40 OK 67 100 75 89 3.8-6.0 2.1/10400=23, 8156=17...(24) HD2 LYS 98 + QE PHE 99 OK 65 75 90 96 3.2-6.2 10161/2.2=32, ~10731=23...(25) QD1 LEU 12 - QE PHE 40 poor 15 100 30 49 4.6-6.3 9220/2.2=17, 10888/4.4=9...(12) QD1 LEU 12 - QE PHE 99 far 0 80 0 - 7.4-8.5 QG1 VAL 103 - QE PHE 99 far 0 71 0 - 8.3-10.5 QG2 ILE 11 - QE PHE 99 far 0 81 0 - 8.5-10.5 QD1 LEU 17 - QE PHE 40 far 0 95 0 - 8.7-10.7 QG1 VAL 103 - QE PHE 40 far 0 93 0 - 8.8-11.3 QG2 VAL 25 - QE PHE 99 far 0 81 0 - 9.5-13.0 QG2 ILE 11 - QE PHE 40 far 0 100 0 - 9.6-11.4 QG2 VAL 102 - QE PHE 40 far 0 97 0 - 9.7-11.6 QD2 LEU 17 - QE PHE 40 far 0 99 0 - 9.8-12.2 QD1 LEU 109 - QE PHE 40 far 0 98 0 - 9.9-20.6 Violated in 0 structures by 0.00 A. Peak 10403 from cnoeabs.peaks (1.39, 2.68, 40.80 ppm; 4.05 A): 2 out of 9 assignments used, quality = 0.78: HG LEU 83 + HB2 ASP 82 OK 61 65 100 94 3.4-4.8 2.1/10577=51, ~10247=48...(10) QB ALA 64 + HB3 ASP 65 OK 42 43 100 99 4.2-4.5 6844/6847=66, 9691=58...(8) HG3 LYS 84 - HB2 ASP 82 far 0 98 0 - 6.6-9.3 HB2 LYS 88 - HB2 ASP 82 far 0 100 0 - 6.8-10.6 HD3 LYS 58 - HB3 ASP 65 far 0 33 0 - 7.9-11.8 HD3 LYS 84 - HB2 ASP 82 far 0 96 0 - 8.0-10.2 HG LEU 17 - HB2 PHE 40 far 0 87 0 - 8.7-11.2 HB3 LYS 52 - HB2 PHE 40 far 0 86 0 - 9.4-10.8 QB ALA 3 - HB3 ASP 65 far 0 46 0 - 9.7-17.3 Violated in 0 structures by 0.00 A. Peak 10404 from cnoeabs.peaks (0.56, 2.68, 40.80 ppm; 4.18 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 83 + HB2 ASP 82 OK 100 100 100 100 2.5-5.1 10247/1.8=78, 10577=61...(15) QD1 LEU 83 + HB2 ASP 82 OK 55 59 95 98 4.7-6.0 2.1/10577=55, ~10247=51...(12) QD1 ILE 77 - HB2 PHE 40 poor 16 72 30 76 5.0-6.0 10789/8307=56...(4) Violated in 3 structures by 0.04 A. Peak 10405 from cnoeabs.peaks (9.32, 6.97, 131.04 ppm; 5.41 A): 2 out of 2 assignments used, quality = 0.99: H PHE 41 + QE PHE 41 OK 97 97 100 100 3.8-6.2 6503/2.2=97, 6502/4.4=74...(5) H TRP 42 + QE PHE 41 OK 84 90 100 93 3.5-6.4 9236/11151=66...(4) Violated in 0 structures by 0.00 A. Peak 10407 from cnoeabs.peaks (0.83, 6.97, 131.04 ppm; 4.77 A): 3 out of 7 assignments used, quality = 1.00: QD1 LEU 17 + QE PHE 41 OK 99 99 100 100 1.9-3.9 11146=75, 10938/2.2=60...(21) QD2 LEU 17 + QE PHE 41 OK 96 96 100 100 1.9-4.8 2.1/11146=67...(20) HG LEU 15 + QE PHE 41 OK 28 97 30 97 4.5-10.2 ~8821=57, ~8824=54...(12) QG2 ILE 23 - QE PHE 41 far 0 85 0 - 7.3-8.7 QD1 LEU 109 - QE PHE 41 far 0 97 0 - 7.5-19.0 QD1 LEU 51 - QE PHE 41 far 0 78 0 - 8.4-12.4 QD1 LEU 12 - QE PHE 41 far 0 94 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 10408 from cnoeabs.peaks (0.12, 6.97, 131.04 ppm; 4.96 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 22 + QE PHE 41 OK 99 99 100 100 2.6-4.6 11151=99, 8135/2.2=78...(17) QD1 LEU 15 + QE PHE 41 OK 84 100 85 99 3.3-7.8 8821/2.2=88, ~8824=58...(15) Violated in 0 structures by 0.00 A. Peak 10409 from cnoeabs.peaks (5.14, 7.34, 121.96 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.96: HA ASP 46 + HZ3 TRP 42 OK 96 97 100 98 3.2-5.2 9262/2.5=86, 9265=65...(7) HA ASN 20 - HZ3 TRP 42 far 0 65 0 - 9.0-11.0 Violated in 1 structures by 0.01 A. Peak 10410 from cnoeabs.peaks (5.10, 8.16, 120.29 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.82: HA ASP 46 + HE3 TRP 42 OK 82 82 100 100 2.0-3.4 3.6/9263=94, 9262=82...(9) HA ASN 20 - HE3 TRP 42 far 0 100 0 - 8.0-9.7 Violated in 0 structures by 0.00 A. Peak 10411 from cnoeabs.peaks (3.52, 5.62, 53.20 ppm; 4.52 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 43 + HA TRP 42 OK 100 100 100 100 2.3-2.6 2.5=100 HD2 PRO 43 + HA TRP 42 OK 96 97 100 99 4.4-4.7 4.6=95, ~1203=31...(7) Violated in 0 structures by 0.00 A. Peak 10414 from cnoeabs.peaks (4.22, 2.39, 34.36 ppm; 4.64 A): 1 out of 3 assignments used, quality = 1.00: HA ALA 47 + HG2 GLN 50 OK 100 100 100 100 2.0-5.3 6581/6592=72...(11) HA ALA 24 - HG2 GLN 50 far 0 81 0 - 6.8-10.4 HA SER 38 - HG2 GLN 50 far 0 96 0 - 9.4-13.5 Violated in 9 structures by 0.15 A. Peak 10415 from cnoeabs.peaks (4.22, 2.04, 34.36 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.98: HA ALA 47 + HG3 GLN 50 OK 98 98 100 100 3.2-4.2 10414/1.8=85...(11) HA ALA 24 - HG3 GLN 50 far 0 63 0 - 8.1-9.7 Violated in 0 structures by 0.00 A. Peak 10417 from cnoeabs.peaks (7.11, 1.10, 40.21 ppm; 4.66 A): 2 out of 3 assignments used, quality = 0.96: QD PHE 40 + HB2 LEU 51 OK 94 94 100 100 2.3-5.9 9220/3.1=61...(34) HZ PHE 40 + HB2 LEU 51 OK 42 94 45 99 4.1-7.4 10768/3.1=31...(26) HH2 TRP 48 - HB2 LEU 51 far 0 75 0 - 7.7-10.5 Violated in 8 structures by 0.21 A. Peak 10418 from cnoeabs.peaks (7.10, 1.48, 40.21 ppm; 5.40 A): 3 out of 4 assignments used, quality = 1.00: HZ PHE 40 + HB3 LEU 51 OK 93 98 95 100 4.5-7.0 10768/3.1=43...(25) QD PHE 40 + HB3 LEU 51 OK 88 88 100 100 2.7-6.0 10759/1477=76...(32) QE PHE 40 + HB3 LEU 51 OK 63 63 100 100 2.2-4.9 ~10759=55, ~9220=52...(24) HH2 TRP 48 - HB3 LEU 51 far 0 84 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 10419 from cnoeabs.peaks (7.09, 1.11, 26.59 ppm; 5.59 A): 3 out of 5 assignments used, quality = 0.99: HZ PHE 40 + HG LEU 51 OK 85 100 85 100 4.1-7.6 10768/2.1=53, ~8157=44...(22) QE PHE 40 + HG LEU 51 OK 79 79 100 100 1.9-5.4 ~10759=70, ~9220=66...(27) QD PHE 40 + HG LEU 51 OK 75 75 100 100 3.0-5.9 10759/2.1=74...(30) HH2 TRP 48 - HG LEU 51 far 0 94 0 - 7.6-11.4 HE22 GLN 72 - HG LEU 51 far 0 70 0 - 8.4-11.5 Violated in 0 structures by 0.00 A. Peak 10420 from cnoeabs.peaks (8.42, 3.47, 57.31 ppm; 4.27 A): 4 out of 7 assignments used, quality = 0.99: H LEU 55 + HA LEU 51 OK 84 85 100 98 3.9-5.1 6696/6677=57...(15) H ASP 53 + HA LEU 51 OK 69 71 100 97 4.2-4.9 6660/3.6=49...(13) H TRP 48 + HA GLN 49 OK 58 72 100 81 5.4-5.5 9353/3.0=59, 6.0/9296=24...(7) H ASP 53 + HA GLN 49 OK 43 44 100 97 3.4-4.6 9363/6567=38...(15) H TRP 48 - HA LEU 51 far 0 100 0 - 6.8-8.2 H LEU 55 - HA GLN 49 far 0 55 0 - 7.4-8.3 H ALA 73 - HA LEU 51 far 0 63 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 10421 from cnoeabs.peaks (8.40, 0.48, 25.53 ppm; 4.54 A): 2 out of 4 assignments used, quality = 0.99: H ALA 73 + QD2 LEU 51 OK 95 96 100 100 4.4-5.2 7023/8466=60, 9901=56...(14) H TRP 48 + QD2 LEU 51 OK 89 95 95 99 4.2-6.2 3.0/9320=72...(16) H ASP 53 - QD2 LEU 51 far 10 98 10 - 6.0-6.8 H VAL 103 - QD2 LEU 51 far 0 88 0 - 6.8-8.4 Violated in 4 structures by 0.01 A. Peak 10422 from cnoeabs.peaks (8.89, 0.48, 25.53 ppm; 4.98 A): 2 out of 5 assignments used, quality = 0.87: H ALA 24 + QD2 LEU 51 OK 73 77 100 95 2.9-4.9 4.4/8139=31...(20) H LYS 13 + QD2 LEU 51 OK 50 63 100 79 3.9-6.0 8805/10911=27, 8792=25...(7) H LEU 15 - QD2 LEU 51 far 0 100 0 - 7.1-8.8 H SER 105 - QD2 LEU 51 far 0 84 0 - 9.3-11.7 H GLU 101 - QD2 LEU 51 far 0 65 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 10423 from cnoeabs.peaks (6.70, 0.48, 25.53 ppm; 5.02 A): 1 out of 1 assignment used, quality = 1.00: HD1 TRP 48 + QD2 LEU 51 OK 100 100 100 100 2.4-4.9 9329/9410=67...(14) Violated in 0 structures by 0.00 A. Peak 10424 from cnoeabs.peaks (3.81, 0.48, 25.53 ppm; 5.23 A): 1 out of 3 assignments used, quality = 0.97: HA ALA 73 + QD2 LEU 51 OK 97 100 100 97 4.4-5.1 2.1/8495=54, 3.0/9901=47...(11) HB3 SER 105 - QD2 LEU 51 far 0 100 0 - 9.1-12.3 HB2 SER 105 - QD2 LEU 51 far 0 100 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 10425 from cnoeabs.peaks (3.93, 0.48, 25.53 ppm; 4.21 A): 1 out of 1 assignment used, quality = 0.98: HA LEU 70 + QD2 LEU 51 OK 98 98 100 100 2.6-4.3 8466=97, 2231/9410=78...(12) Violated in 1 structures by 0.01 A. Peak 10426 from cnoeabs.peaks (3.93, 0.86, 23.70 ppm; 6.00 A): 3 out of 6 assignments used, quality = 0.99: HA LEU 70 + QD1 LEU 51 OK 95 95 100 100 3.4-6.6 10425/2.1=100...(10) HA LEU 70 + QD1 LEU 12 OK 78 86 100 91 3.4-4.6 7023/8081=37...(10) HA LEU 70 + QG2 VAL 25 OK 52 74 100 70 4.4-7.3 10425/1480=30...(8) HB THR 33 - QG2 VAL 25 far 0 73 0 - 7.9-9.8 HA ILE 61 - QG2 VAL 25 far 0 55 0 - 8.4-10.2 HA ILE 61 - QD1 LEU 51 far 0 75 0 - 8.6-12.9 Violated in 0 structures by 0.00 A. Peak 10427 from cnoeabs.peaks (0.99, 3.47, 57.31 ppm; 4.36 A): 2 out of 5 assignments used, quality = 1.00: QG2 THR 37 + HA LEU 51 OK 98 99 100 99 2.6-4.1 9192/1448=56...(18) QG1 VAL 25 + HA LEU 51 OK 91 98 100 94 3.8-5.8 10911/1475=35...(18) QG2 THR 37 - HA GLN 49 far 0 70 0 - 8.0-9.4 QG2 THR 74 - HA GLN 49 far 0 54 0 - 8.6-9.5 QG1 VAL 25 - HA GLN 49 far 0 67 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 10428 from cnoeabs.peaks (-0.15, 0.86, 23.70 ppm; 3.89 A): 3 out of 3 assignments used, quality = 1.00: QD2 LEU 70 + QD1 LEU 51 OK 98 99 100 100 1.9-4.9 9410/2.1=87, 9409/2.1=62...(23) QD2 LEU 70 + QD1 LEU 12 OK 80 91 100 88 3.8-4.5 8496/229=26, 8468=26...(16) QD2 LEU 70 + QG2 VAL 25 OK 70 79 100 89 3.5-5.1 9410/1480=25, 8468=25...(18) Violated in 0 structures by 0.00 A. Peak 10429 from cnoeabs.peaks (0.44, 1.11, 26.59 ppm; 3.40 A): 3 out of 5 assignments used, quality = 0.95: QD1 LEU 55 + HG LEU 51 OK 73 98 85 88 2.2-5.6 8566/9409=22, 8349=22...(27) QD2 LEU 51 + HG LEU 51 OK 71 71 100 100 2.1-2.1 2.1=100 QD1 LEU 70 + HG LEU 51 OK 38 90 45 95 3.7-7.3 2.1/9409=50, ~9410=39...(17) HB2 LYS 52 - HG LEU 51 far 12 79 15 - 4.7-8.2 QD2 LEU 15 - HG LEU 51 far 0 100 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 10430 from cnoeabs.peaks (0.42, 0.47, 31.50 ppm; 4.20 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 70 + HB2 LYS 52 OK 100 100 100 100 1.8-3.3 2.1/8332=61...(32) QD1 LEU 55 + HB2 LYS 52 OK 83 99 90 93 4.2-5.9 9412/3.0=37...(18) Violated in 0 structures by 0.00 A. Peak 10431 from cnoeabs.peaks (0.42, 1.40, 31.50 ppm; 4.07 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 70 + HB3 LYS 52 OK 100 100 100 100 1.8-4.2 10432/2.9=55...(33) QD1 LEU 55 + HB3 LYS 52 OK 54 98 60 92 4.0-6.5 9412/3.0=35...(20) Violated in 3 structures by 0.01 A. Peak 10432 from cnoeabs.peaks (0.41, 0.79, 23.91 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 70 + HG2 LYS 52 OK 95 96 100 100 3.0-4.5 10433/1.8=51...(26) QD1 LEU 55 - HG2 LYS 52 poor 19 85 30 75 4.4-6.2 9412/3.8=22...(14) Violated in 9 structures by 0.21 A. Peak 10433 from cnoeabs.peaks (0.41, 0.94, 23.91 ppm; 3.76 A): 2 out of 2 assignments used, quality = 0.97: QD1 LEU 70 + HG3 LYS 52 OK 96 96 100 100 1.8-4.2 10432/1.8=66...(27) QD1 LEU 55 + HG3 LYS 52 OK 30 85 45 79 4.2-6.9 9412/3.8=25...(13) Violated in 7 structures by 0.10 A. Peak 10434 from cnoeabs.peaks (0.41, 1.24, 30.05 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.98: QD1 LEU 70 + HD2 LYS 52 OK 98 98 100 100 3.6-4.9 8333/1.8=74...(27) QD1 LEU 55 - HD2 LYS 52 far 0 91 0 - 6.4-7.9 Violated in 11 structures by 0.14 A. Peak 10435 from cnoeabs.peaks (6.75, 2.80, 41.80 ppm; 4.42 A): 1 out of 3 assignments used, quality = 0.95: HE21 GLN 49 + HE3 LYS 52 OK 95 100 95 100 1.9-6.0 8318/3.0=78, 9441/1.8=76...(10) HE21 GLN 89 - HE3 LYS 84 far 10 97 10 - 4.9-17.8 HE21 GLN 86 - HE3 LYS 84 far 0 96 0 - 8.1-12.2 Violated in 11 structures by 0.37 A. Peak 10436 from cnoeabs.peaks (2.03, 2.48, 39.72 ppm; 4.16 A): 1 out of 5 assignments used, quality = 0.77: HB2 TYR 39 + HB3 TYR 39 OK 77 77 100 100 1.8-1.8 1.8=100 HG3 GLN 50 - HB2 ASP 53 poor 15 96 30 51 5.1-7.1 1431/1602=48, 1438/1109=5 HB2 GLN 49 - HB2 ASP 53 far 11 73 15 - 4.8-7.9 HG3 GLN 50 - HB3 TYR 39 far 0 72 0 - 9.9-11.9 QE MET 92 - HB3 TYR 39 far 0 76 0 - 9.9-19.3 Violated in 0 structures by 0.00 A. Peak 10437 from cnoeabs.peaks (2.02, 2.56, 39.72 ppm; 4.89 A): 2 out of 2 assignments used, quality = 0.56: HG3 GLN 50 + HB3 ASP 53 OK 40 93 70 61 4.9-7.5 3.9/1608=60 HB2 GLN 49 + HB3 ASP 53 OK 27 65 70 58 4.6-8.1 1394/1608=26...(5) Violated in 14 structures by 0.61 A. Peak 10438 from cnoeabs.peaks (1.28, 0.77, 41.59 ppm; 4.91 A): 3 out of 5 assignments used, quality = 1.00: HG2 ARG 66 + HB3 LEU 55 OK 99 99 100 100 4.0-4.9 11165=50, 2.9/1673=44...(52) HB ILE 61 + HB3 LEU 55 OK 99 99 100 100 4.1-5.3 2.1/1677=46, ~8351=41...(30) HG2 LYS 58 + HB3 LEU 55 OK 25 100 25 99 5.5-8.1 9563/3.0=71, ~9564=52...(25) HD2 LYS 52 - HB3 LEU 55 far 0 59 0 - 8.0-10.1 HG12 ILE 67 - HB3 LEU 55 far 0 68 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 10439 from cnoeabs.peaks (1.28, 1.60, 41.59 ppm; 5.42 A): 3 out of 5 assignments used, quality = 1.00: HG2 ARG 66 + HB2 LEU 55 OK 99 99 100 100 4.4-5.7 11165/1.8=51...(53) HB ILE 61 + HB2 LEU 55 OK 99 99 100 100 3.6-5.7 ~8351=52, ~8380=50...(32) HG2 LYS 58 + HB2 LEU 55 OK 65 100 65 100 5.2-8.3 9563/3.0=82, ~9564=62...(25) HD2 LYS 52 - HB2 LEU 55 far 0 59 0 - 7.2-10.2 HG12 ILE 67 - HB2 LEU 55 far 0 68 0 - 7.9-10.1 Violated in 0 structures by 0.00 A. Peak 10440 from cnoeabs.peaks (1.59, 3.54, 58.74 ppm; 5.03 A): 4 out of 7 assignments used, quality = 1.00: HB2 ARG 66 + HA GLU 56 OK 99 100 100 99 4.7-6.1 3.4/9525=76, 3.4/9526=74...(13) HB2 LEU 55 + HA GLU 56 OK 97 97 100 100 4.0-5.2 3.0/9527=83, ~6718=41...(15) HB3 LYS 58 + HA GLU 56 OK 47 63 85 87 5.0-7.1 3.7/9560=70, 9538/3.6=36...(5) HD2 LYS 58 + HA GLU 56 OK 32 75 60 72 5.3-8.2 6751/9560=53...(6) QB ALA 62 - HA GLU 56 far 0 97 0 - 7.2-8.3 HG13 ILE 67 - HA GLU 56 far 0 99 0 - 7.3-9.3 HG LEU 36 - HA GLU 56 far 0 87 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 10441 from cnoeabs.peaks (1.15, 1.36, 28.83 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 36 + HD3 LYS 58 OK 100 100 100 100 2.2-4.2 10873=99, 10871/1.8=86...(28) HG3 ARG 66 - HD3 LYS 58 far 0 92 0 - 6.4-11.2 QG2 THR 5 - HD3 LYS 58 far 0 94 0 - 8.6-17.3 Violated in 4 structures by 0.07 A. Peak 10442 from cnoeabs.peaks (1.14, 1.47, 23.86 ppm; 4.19 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 36 + HG3 LYS 58 OK 100 100 100 100 3.3-4.4 10873/3.0=81...(19) HG3 ARG 66 - HG3 LYS 58 far 0 98 0 - 6.7-11.9 HG LEU 51 - HG3 LYS 58 far 0 71 0 - 8.7-13.0 HB2 LEU 51 - HG3 LYS 58 far 0 57 0 - 8.9-13.9 QG2 THR 5 - HG3 LYS 58 far 0 99 0 - 9.0-16.8 Violated in 2 structures by 0.01 A. Peak 10443 from cnoeabs.peaks (6.98, 4.21, 57.89 ppm; 4.17 A): 1 out of 3 assignments used, quality = 0.90: H ILE 61 + HA HIS 59 OK 90 98 100 92 3.4-3.9 6790/3.6=67, 9628=50...(5) H LYS 58 - HA HIS 59 lone 15 84 100 17 5.3-5.5 ~9562=12, 1915/9626=5 H ALA 57 - HA HIS 59 far 0 100 0 - 6.9-7.2 Violated in 0 structures by 0.00 A. Peak 10444 from cnoeabs.peaks (6.98, 3.18, 29.86 ppm; 4.93 A): 2 out of 6 assignments used, quality = 0.99: H ILE 61 + HB2 HIS 59 OK 90 99 100 91 5.2-5.7 6790/4.6=69...(3) H ILE 61 + HB3 HIS 59 OK 90 99 100 91 5.1-5.8 6790/4.6=69...(3) H LYS 58 - HB3 HIS 59 poor 19 77 25 - 6.3-7.6 H LYS 58 - HB2 HIS 59 poor 15 77 20 - 6.2-7.5 H ALA 57 - HB3 HIS 59 far 0 100 0 - 7.8-9.5 H ALA 57 - HB2 HIS 59 far 0 100 0 - 7.9-9.4 Violated in 5 structures by 0.02 A. Peak 10445 from cnoeabs.peaks (7.28, 3.18, 29.86 ppm; 4.78 A): 0 out of 4 assignments used, quality = 0.00: HE3 TRP 60 - HB3 HIS 59 far 0 85 0 - 7.8-9.1 HE3 TRP 60 - HB2 HIS 59 far 0 85 0 - 7.8-8.9 QE PHE 10 - HB2 HIS 59 far 0 85 0 - 9.6-11.0 QE PHE 10 - HB3 HIS 59 far 0 85 0 - 9.6-11.1 Violated in 20 structures by 2.37 A. Peak 10446 from cnoeabs.peaks (7.76, 3.18, 29.86 ppm; 4.65 A): 0 out of 0 assignments used, quality = 0.00: Peak 10454 from cnoeabs.peaks (6.78, 4.51, 55.39 ppm; 3.38 A): 0 out of 2 assignments used, quality = 0.00: HE21 GLN 86 - HA GLN 89 far 0 67 0 - 6.9-10.3 HZ2 TRP 80 - HA GLN 89 far 0 51 0 - 8.0-14.7 Violated in 20 structures by 4.99 A. Peak 10456 from cnoeabs.peaks (10.44, 0.10, 14.62 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 60 + QD1 ILE 61 OK 100 100 100 100 3.1-4.2 9601=100, 9598/8251=88...(22) Violated in 0 structures by 0.00 A. Peak 10457 from cnoeabs.peaks (8.53, 3.67, 60.07 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.98: H ILE 67 + HA GLU 63 OK 98 98 100 100 3.3-4.1 6868=75, 6875/1964=68...(18) H GLU 56 - HA GLU 63 far 0 94 0 - 6.6-8.6 Violated in 0 structures by 0.00 A. Peak 10459 from cnoeabs.peaks (8.84, 1.58, 18.56 ppm; 2.98 A): 1 out of 1 assignment used, quality = 0.98: H ALA 64 + QB ALA 62 OK 98 99 100 99 3.2-3.5 6836/8392=55, 8410=52...(11) Violated in 20 structures by 0.38 A. Peak 10462 from cnoeabs.peaks (0.67, 1.94, 29.37 ppm; 4.27 A): 2 out of 4 assignments used, quality = 0.96: QD1 ILE 90 + HG13 ILE 90 OK 94 94 100 100 2.1-2.1 2.1=100 QD1 ILE 90 + HB2 GLU 94 OK 37 53 70 100 1.9-9.5 10115/3.0=72...(29) QD1 ILE 28 - HB3 GLU 101 far 0 99 0 - 6.1-10.3 QG2 VAL 21 - HG13 ILE 90 far 0 81 0 - 7.6-13.0 Violated in 0 structures by 0.00 A. Peak 10463 from cnoeabs.peaks (8.00, 4.55, 57.10 ppm; 4.34 A): 2 out of 2 assignments used, quality = 0.95: HD22 ASN 68 + HA ASP 65 OK 91 100 100 91 2.7-5.4 9775/4.6=38...(9) HD22 ASN 68 + HA ASN 68 OK 40 40 100 100 2.1-4.2 4.4=93, 6914/3.0=66...(13) Violated in 0 structures by 0.00 A. Peak 10464 from cnoeabs.peaks (7.67, 4.55, 57.10 ppm; 4.52 A): 3 out of 6 assignments used, quality = 0.96: H VAL 69 + HA ASP 65 OK 91 95 100 95 4.5-5.7 6920=54, 6905/6890=47...(12) H VAL 69 + HA ASN 68 OK 35 35 100 100 3.6-3.6 3.6=100 HE21 GLN 19 + HA ASP 18 OK 33 61 80 68 3.3-6.7 10305/3.0=24, ~10304=24...(7) HD21 ASN 20 - HA ASP 18 poor 13 67 20 - 5.1-9.2 HE3 TRP 16 - HA ASP 18 far 9 91 10 - 5.9-9.4 H LYS 84 - HA ASP 18 far 0 95 0 - 7.9-12.1 Violated in 0 structures by 0.00 A. Peak 10465 from cnoeabs.peaks (4.53, 1.38, 18.12 ppm; 4.47 A): 2 out of 2 assignments used, quality = 0.98: HA ASP 65 + QB ALA 64 OK 92 92 100 100 3.8-3.9 4.6=92, 3.0/6844=91...(12) HA ASN 68 + QB ALA 64 OK 69 94 75 98 5.3-6.8 8436/8427=61...(8) Violated in 0 structures by 0.00 A. Peak 10466 from cnoeabs.peaks (7.01, 4.55, 57.10 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.67: QD PHE 10 + HA ASP 65 OK 67 81 100 84 3.4-4.2 8423/3.0=44, 5510/3.0=28...(11) QD PHE 10 - HA ASN 68 far 0 27 0 - 7.8-8.6 QE PHE 99 - HA ASN 68 far 0 22 0 - 9.4-12.3 HE21 GLN 81 - HA ASP 18 far 0 93 0 - 9.7-15.5 Violated in 0 structures by 0.00 A. Peak 10468 from cnoeabs.peaks (-0.13, 0.80, 12.36 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.94: QD2 LEU 70 + QD1 ILE 67 OK 94 99 95 100 3.8-6.9 2.1/8429=60, ~9754=59...(30) Violated in 4 structures by 0.12 A. Peak 10469 from cnoeabs.peaks (2.06, 0.80, 12.36 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.63: HB2 GLU 63 + QD1 ILE 67 OK 63 63 100 100 3.8-5.2 3.0/9750=59, 3.0/8433=40...(22) HB2 GLN 49 - QD1 ILE 67 far 0 100 0 - 9.9-13.6 Violated in 19 structures by 0.71 A. Peak 10470 from cnoeabs.peaks (7.82, 1.25, 28.69 ppm; 5.24 A): 2 out of 2 assignments used, quality = 0.99: H ARG 66 + HG12 ILE 67 OK 96 96 100 100 5.4-5.8 9737/1.8=93...(12) HD22 ASN 71 + HG12 ILE 67 OK 84 84 100 100 5.7-6.2 8475/2112=79, ~8437=72...(9) Violated in 3 structures by 0.00 A. Peak 10471 from cnoeabs.peaks (8.18, 4.51, 56.73 ppm; 4.68 A): 1 out of 4 assignments used, quality = 0.99: H LEU 70 + HA ASN 68 OK 99 99 100 100 4.1-4.4 6941/3.6=81...(15) H PHE 10 - HA ASP 65 poor 8 39 100 21 4.6-6.1 2193/9801=10...(4) H LEU 70 - HA ASP 65 far 0 39 0 - 6.8-7.6 H PHE 10 - HA ASN 68 far 0 99 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 10472 from cnoeabs.peaks (0.43, 1.97, 31.29 ppm; 3.68 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 55 + HB VAL 69 OK 99 100 100 99 3.9-4.1 8451/2.1=87, 2241=31...(21) QD1 LEU 55 - HB2 GLN 27 far 0 80 0 - 5.7-7.5 QD1 LEU 70 - HB VAL 69 far 0 100 0 - 5.8-6.3 QD1 LEU 55 - HB3 GLN 27 far 0 79 0 - 5.9-8.3 Violated in 20 structures by 0.28 A. Peak 10473 from cnoeabs.peaks (1.17, 0.78, 22.09 ppm; 3.91 A): 2 out of 7 assignments used, quality = 0.99: HB2 LEU 12 + QG2 VAL 69 OK 98 98 100 100 3.5-3.9 11219/2.1=81, ~9814=50...(21) HG3 ARG 66 + QG2 VAL 69 OK 48 63 95 80 4.2-6.0 3.8/8455=37, 11164=15...(17) HD3 LYS 52 - QG2 VAL 69 far 0 99 0 - 5.4-7.7 QD1 LEU 36 - QG2 VAL 69 far 0 93 0 - 6.2-7.1 HG2 LYS 13 - QG2 VAL 69 far 0 92 0 - 7.4-9.1 HG3 LYS 13 - QG2 VAL 69 far 0 92 0 - 7.7-10.2 QG2 THR 5 - QG2 VAL 69 far 0 68 0 - 9.4-16.3 Violated in 0 structures by 0.00 A. Peak 10474 from cnoeabs.peaks (1.10, 0.78, 22.09 ppm; 3.92 A): 3 out of 6 assignments used, quality = 1.00: HG LEU 51 + QG2 VAL 69 OK 96 97 100 99 2.9-5.0 2.1/11169=93...(22) HB2 LEU 51 + QG2 VAL 69 OK 93 100 95 98 2.6-5.4 3.1/11169=76...(19) HG3 ARG 66 + QG2 VAL 69 OK 53 68 95 82 4.2-6.0 3.8/8455=37, 11164=16...(16) QG2 THR 8 - QG2 VAL 69 far 0 98 0 - 7.7-8.7 HB VAL 14 - QG2 VAL 69 far 0 84 0 - 9.3-10.6 QG2 THR 5 - QG2 VAL 69 far 0 63 0 - 9.4-16.3 Violated in 0 structures by 0.00 A. Peak 10480 from cnoeabs.peaks (7.31, 0.42, 25.38 ppm; 3.86 A): 1 out of 5 assignments used, quality = 1.00: HZ2 TRP 48 + QD1 LEU 70 OK 100 100 100 100 2.9-4.4 9330=80, 9840/2.1=66...(21) HZ PHE 10 - QD1 LEU 55 far 13 84 15 - 4.9-6.9 HZ2 TRP 48 - QD1 LEU 55 far 0 84 0 - 6.8-8.1 HE3 TRP 60 - QD1 LEU 55 far 0 80 0 - 7.6-9.3 HZ PHE 10 - QD1 LEU 70 far 0 100 0 - 8.8-10.0 Violated in 3 structures by 0.05 A. Peak 10481 from cnoeabs.peaks (7.07, 0.42, 25.38 ppm; 4.17 A): 2 out of 12 assignments used, quality = 1.00: HH2 TRP 48 + QD1 LEU 70 OK 100 100 100 100 3.4-5.1 2.5/10480=74...(17) QD PHE 10 + QD1 LEU 55 OK 54 57 100 95 2.8-4.6 ~11255=41, 2.5/9419=34...(20) QE PHE 40 - QD1 LEU 55 far 4 83 5 - 5.7-6.7 HD21 ASN 68 - QD1 LEU 55 far 0 74 0 - 5.7-8.3 HZ PHE 40 - QD1 LEU 55 far 0 77 0 - 6.6-8.1 HE22 GLN 72 - QD1 LEU 55 far 0 80 0 - 6.8-8.4 HD21 ASN 68 - QD1 LEU 70 far 0 93 0 - 7.0-8.2 QD PHE 10 - QD1 LEU 70 far 0 75 0 - 7.1-7.9 QE PHE 40 - QD1 LEU 70 far 0 99 0 - 7.4-8.7 HE22 GLN 72 - QD1 LEU 70 far 0 98 0 - 7.5-8.3 HH2 TRP 48 - QD1 LEU 55 far 0 85 0 - 7.5-9.4 HZ PHE 40 - QD1 LEU 70 far 0 96 0 - 8.4-10.4 Violated in 1 structures by 0.00 A. Peak 10482 from cnoeabs.peaks (8.09, 0.42, 25.38 ppm; 4.31 A): 2 out of 3 assignments used, quality = 1.00: H LYS 52 + QD1 LEU 70 OK 100 100 100 100 3.6-4.6 8327/2.1=89...(18) H LYS 52 + QD1 LEU 55 OK 81 85 100 95 4.4-5.4 8327/2236=39...(18) H THR 8 - QD1 LEU 55 far 0 68 0 - 9.6-12.0 Violated in 1 structures by 0.00 A. Peak 10483 from cnoeabs.peaks (7.68, 0.42, 25.38 ppm; 4.44 A): 2 out of 4 assignments used, quality = 0.99: H VAL 69 + QD1 LEU 70 OK 96 100 100 96 4.9-5.4 6941/4.4=62...(8) H VAL 69 + QD1 LEU 55 OK 85 85 100 100 4.1-4.5 2188/8451=92...(13) H LEU 51 - QD1 LEU 55 poor 16 81 20 - 5.6-6.7 H LEU 51 - QD1 LEU 70 far 10 98 10 - 5.7-6.5 Violated in 0 structures by 0.00 A. Peak 10484 from cnoeabs.peaks (1.51, -0.14, 20.06 ppm; 3.21 A): 2 out of 4 assignments used, quality = 0.99: QB ALA 73 + QD2 LEU 70 OK 95 96 100 99 3.1-3.8 8496=63, 2327/2231=49...(16) HB3 LEU 51 + QD2 LEU 70 OK 81 84 100 97 1.9-4.0 3.1/9410=51, 3.0/9409=37...(22) HG LEU 12 - QD2 LEU 70 far 0 94 0 - 6.6-7.2 HD3 LYS 13 - QD2 LEU 70 far 0 73 0 - 9.7-11.8 Violated in 2 structures by 0.00 A. Peak 10485 from cnoeabs.peaks (1.71, -0.14, 20.06 ppm; 4.72 A): 3 out of 5 assignments used, quality = 0.98: HB VAL 25 + QD2 LEU 70 OK 76 100 95 80 4.8-6.4 10320/8577=31...(9) HG LEU 55 + QD2 LEU 70 OK 74 75 100 99 3.6-5.1 2.1/8566=53, ~8350=38...(25) HB3 ARG 66 + QD2 LEU 70 OK 65 100 65 99 4.1-6.5 9708/2.1=41, ~2224=28...(25) HG12 ILE 23 - QD2 LEU 70 far 15 99 15 - 5.8-7.0 HB3 LEU 36 - QD2 LEU 70 far 0 70 0 - 8.2-10.1 Violated in 0 structures by 0.00 A. Peak 10486 from cnoeabs.peaks (1.51, 4.59, 55.63 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 73 + HA ASN 71 OK 99 99 100 100 4.9-5.1 9857/3.6=66...(10) HB3 LEU 51 - HA ASN 71 far 0 75 0 - 9.0-10.9 HG LEU 12 - HA ASN 71 far 0 98 0 - 9.6-10.1 Violated in 20 structures by 0.57 A. Peak 10487 from cnoeabs.peaks (7.55, 4.59, 55.63 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.95: H GLU 75 + HA ASN 71 OK 95 96 100 99 4.8-5.1 7058/2254=73...(7) HD21 ASN 78 - HA ASN 71 far 0 96 0 - 7.9-8.7 Violated in 20 structures by 0.39 A. Peak 10488 from cnoeabs.peaks (8.48, 4.59, 55.63 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.98: H THR 74 + HA ASN 71 OK 98 99 100 100 3.6-3.9 7047/2254=64, 7040=56...(9) H ASN 78 - HA ASN 71 far 0 73 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 10490 from cnoeabs.peaks (8.36, 4.59, 55.63 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.89: H ALA 73 + HA ASN 71 OK 89 90 100 100 4.3-4.7 7003/3.6=73...(10) H ILE 77 - HA ASN 71 far 0 98 0 - 8.2-8.8 Violated in 3 structures by 0.00 A. Peak 10491 from cnoeabs.peaks (8.84, 2.28, 29.27 ppm; 4.46 A): 1 out of 4 assignments used, quality = 0.57: H GLU 101 + HB3 GLN 72 OK 57 96 95 63 4.5-6.7 8525/9863=40...(6) H GLU 101 - HB3 GLU 75 far 0 81 0 - 7.1-9.2 H LYS 13 - HB3 GLN 72 far 0 97 0 - 7.2-9.7 H GLU 101 - HB2 GLU 75 far 0 81 0 - 7.3-9.4 Violated in 20 structures by 0.88 A. Peak 10493 from cnoeabs.peaks (4.19, 3.81, 55.20 ppm; 5.64 A): 1 out of 1 assignment used, quality = 0.99: HA GLN 72 + HA ALA 73 OK 99 99 100 100 4.8-4.9 9878/8078=89...(25) Violated in 0 structures by 0.00 A. Peak 10494 from cnoeabs.peaks (4.21, 1.52, 17.64 ppm; 4.29 A): 2 out of 4 assignments used, quality = 0.99: HB THR 74 + QB ALA 73 OK 95 96 100 100 4.5-4.8 3.0/8498=70...(12) HA GLN 72 + QB ALA 73 OK 71 71 100 100 5.0-5.0 2.9/9857=72, 3.6/2328=64...(21) HA VAL 102 - QB ALA 73 far 0 75 0 - 5.9-6.7 HA ALA 47 - QB ALA 73 far 0 95 0 - 6.5-7.2 Violated in 11 structures by 0.02 A. Peak 10495 from cnoeabs.peaks (0.76, 3.81, 55.20 ppm; 4.11 A): 1 out of 4 assignments used, quality = 1.00: QD1 ILE 23 + HA ALA 73 OK 100 100 100 100 3.5-4.1 8919=99, 8057/2.1=70...(17) QG2 VAL 69 - HA ALA 73 far 0 93 0 - 5.9-6.4 HG2 LYS 52 - HA ALA 73 far 0 71 0 - 9.1-11.9 QG2 ILE 90 - HA ALA 73 far 0 91 0 - 9.4-18.7 Violated in 1 structures by 0.00 A. Peak 10496 from cnoeabs.peaks (6.74, 4.05, 59.39 ppm; 4.78 A): 1 out of 2 assignments used, quality = 1.00: HD22 ASN 78 + HA GLU 75 OK 100 100 100 100 4.1-4.9 8482/9938=83...(12) HD1 TRP 48 - HA GLU 75 far 0 61 0 - 7.5-8.6 Violated in 2 structures by 0.01 A. Peak 10497 from cnoeabs.peaks (8.16, 4.05, 59.39 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.97: H PHE 79 + HA GLU 75 OK 97 100 100 97 3.7-4.4 7141/2359=64...(6) Violated in 0 structures by 0.00 A. Peak 10498 from cnoeabs.peaks (7.91, 4.05, 59.39 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.75: H VAL 76 + HA GLU 75 OK 75 75 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 10499 from cnoeabs.peaks (7.04, 2.27, 29.55 ppm; 3.64 A): 3 out of 10 assignments used, quality = 1.00: QE PHE 99 + HB2 GLU 75 OK 91 98 100 93 2.1-3.9 9945/3.0=34, 10851=26...(17) QE PHE 99 + HB3 GLU 75 OK 91 98 100 93 2.1-4.3 9945/3.0=34, 10851=26...(16) HE22 GLN 72 + HB3 GLN 72 OK 68 69 100 99 1.8-3.4 7019/3.0=54, 7016/1.8=53...(13) QE PHE 99 - HB3 GLN 72 far 4 83 5 - 4.4-7.3 HD21 ASN 68 - HB3 GLN 72 far 0 77 0 - 5.5-9.3 HE22 GLN 72 - HB3 GLU 75 far 0 85 0 - 6.6-9.1 HE22 GLN 72 - HB2 GLU 75 far 0 85 0 - 6.6-8.5 HE21 GLN 81 - HB2 GLN 19 far 0 77 0 - 8.7-14.7 HE21 GLN 81 - HB2 GLN 86 far 0 82 0 - 9.6-14.0 QE PHE 99 - HB2 GLN 86 far 0 80 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 10500 from cnoeabs.peaks (8.48, 2.59, 36.10 ppm; 5.11 A): 2 out of 2 assignments used, quality = 1.00: H THR 74 + HG3 GLU 75 OK 100 100 100 100 3.9-5.6 7049/7064=82...(10) H ASN 78 + HG3 GLU 75 OK 63 87 100 72 6.0-6.5 7104/2355=35...(6) Violated in 11 structures by 0.01 A. Peak 10501 from cnoeabs.peaks (2.27, 0.29, 21.33 ppm; 3.65 A): 5 out of 15 assignments used, quality = 1.00: HB2 GLU 75 + QG2 VAL 76 OK 97 100 100 97 3.0-4.6 9963/2.1=48...(18) HB3 GLU 75 + QG2 VAL 76 OK 95 100 100 95 3.0-4.6 ~9963=41, 4.0/11257=38...(16) HB3 GLN 72 + QG2 VAL 76 OK 84 98 95 90 2.6-5.2 8476/8072=51...(12) HG2 GLN 72 + QG2 VAL 76 OK 61 79 100 78 3.7-4.9 9880/8072=38...(10) HG3 GLU 54 + QD2 LEU 55 OK 30 63 70 70 4.6-6.2 8343/8258=35...(11) HG3 GLU 101 - QG2 VAL 76 far 0 94 0 - 5.3-6.8 HG2 GLU 101 - QG2 VAL 76 far 0 95 0 - 6.6-7.7 HG2 GLN 96 - QG2 VAL 76 far 0 100 0 - 7.1-11.7 HG3 GLU 94 - QG2 VAL 76 far 0 98 0 - 8.1-13.1 HG2 GLN 72 - QD2 LEU 55 far 0 43 0 - 8.5-11.2 HB3 GLN 49 - QD2 LEU 55 far 0 57 0 - 8.9-11.1 HB3 GLN 72 - QD2 LEU 55 far 0 58 0 - 9.6-11.1 HG2 GLN 89 - QG2 VAL 76 far 0 93 0 - 9.7-15.3 HG2 GLN 49 - QD2 LEU 55 far 0 38 0 - 9.9-11.8 HG3 GLN 89 - QG2 VAL 76 far 0 79 0 - 9.9-16.1 Violated in 0 structures by 0.00 A. Peak 10502 from cnoeabs.peaks (7.30, 0.29, 21.33 ppm; 3.44 A): 2 out of 10 assignments used, quality = 1.00: QD PHE 99 + QG2 VAL 76 OK 99 100 100 99 2.5-3.2 10168=58, 9921/2393=40...(27) QE PHE 104 + QG2 VAL 76 OK 93 100 100 94 2.7-4.5 2.2/10504=54, ~9918=31...(15) HZ PHE 10 - QD2 LEU 55 poor 11 57 20 - 4.3-5.9 QE PHE 79 - QG2 VAL 76 far 0 100 0 - 5.6-6.6 HE3 TRP 60 - QD2 LEU 55 far 0 62 0 - 6.4-8.4 HE3 TRP 80 - QG2 VAL 76 far 0 100 0 - 8.1-9.6 HZ2 TRP 48 - QD2 LEU 55 far 0 57 0 - 9.1-10.6 HE3 TRP 48 - QD2 LEU 55 far 0 38 0 - 9.5-11.2 HZ2 TRP 48 - QG2 VAL 76 far 0 96 0 - 9.6-10.5 HE22 GLN 86 - QG2 VAL 76 far 0 71 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 10503 from cnoeabs.peaks (7.03, 0.29, 21.33 ppm; 3.75 A): 3 out of 9 assignments used, quality = 0.96: QE PHE 99 + QG2 VAL 76 OK 89 90 100 100 2.3-3.2 2.2/10984=62...(24) QD PHE 10 + QD2 LEU 55 OK 53 56 100 94 2.5-3.7 2.2/11255=55...(20) H LYS 58 + QD2 LEU 55 OK 29 56 65 79 5.0-5.5 9561/3.9=39, 9577/4.7=30...(11) QE PHE 40 - QD2 LEU 55 poor 17 30 55 - 4.5-6.6 HE22 GLN 72 - QG2 VAL 76 far 3 70 5 - 5.1-6.8 HD21 ASN 68 - QD2 LEU 55 far 0 44 0 - 7.0-9.9 HD21 ASN 68 - QG2 VAL 76 far 0 81 0 - 8.0-12.3 HE22 GLN 72 - QD2 LEU 55 far 0 37 0 - 8.4-10.2 QE PHE 40 - QG2 VAL 76 far 0 59 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 10504 from cnoeabs.peaks (6.87, 0.29, 21.33 ppm; 3.94 A): 1 out of 4 assignments used, quality = 0.93: HZ PHE 104 + QG2 VAL 76 OK 93 99 95 99 3.4-5.8 9918/2.1=68...(13) H ASP 65 - QD2 LEU 55 far 0 57 0 - 6.8-8.3 H TRP 60 - QD2 LEU 55 far 0 58 0 - 6.8-8.4 HD1 TRP 42 - QG2 VAL 76 far 0 59 0 - 9.2-10.6 Violated in 14 structures by 0.35 A. Peak 10505 from cnoeabs.peaks (8.14, 0.29, 21.33 ppm; 4.55 A): 1 out of 4 assignments used, quality = 0.86: H PHE 79 + QG2 VAL 76 OK 86 91 100 95 5.0-5.2 7135/2393=69...(7) H LEU 70 - QD2 LEU 55 far 5 35 15 - 5.7-6.9 H PHE 10 - QD2 LEU 55 far 0 35 0 - 6.5-8.1 H LEU 70 - QG2 VAL 76 far 0 68 0 - 8.0-9.0 Violated in 20 structures by 0.54 A. Peak 10506 from cnoeabs.peaks (2.17, 7.31, 131.10 ppm; 5.45 A): 3 out of 10 assignments used, quality = 0.92: HB VAL 102 + QE PHE 104 OK 78 78 100 100 2.1-2.7 ~10829=71, ~10828=61...(17) HG3 GLN 96 + QE PHE 104 OK 48 60 80 100 3.4-9.8 10965=66, 10964/2.2=60...(12) HG12 ILE 90 + QE PHE 79 OK 33 73 45 100 4.2-11.7 2.1/10685=99, 9484=54...(7) HB3 GLU 94 - QE PHE 79 poor 12 95 30 42 5.3-12.1 3562/10685=26, 9484=13...(4) HG12 ILE 90 - QE PHE 104 poor 8 62 45 28 5.0-11.2 2.1/10509=13, 9484=9...(4) HB3 GLU 94 - QE PHE 104 lone 6 83 45 17 6.0-8.1 1631/8521=11...(3) HG2 GLU 94 - QE PHE 79 far 5 91 5 - 6.5-12.2 HG2 GLU 94 - QE PHE 104 far 4 79 5 - 5.5-9.4 HB VAL 102 - QE PHE 79 far 0 90 0 - 8.0-9.7 HG3 GLN 96 - QE PHE 79 far 0 71 0 - 8.4-13.9 Violated in 0 structures by 0.00 A. Peak 10507 from cnoeabs.peaks (0.93, 7.31, 131.10 ppm; 4.54 A): 4 out of 9 assignments used, quality = 0.99: QG1 VAL 76 + QE PHE 104 OK 87 88 100 100 3.7-4.6 9918/2.2=81, ~10504=57...(15) QG1 VAL 14 + QE PHE 104 OK 80 81 100 98 2.0-4.9 11227/2.2=53, ~8818=44...(17) QG1 VAL 76 + QE PHE 79 OK 45 98 50 92 4.5-7.9 ~9920=40, ~11256=39...(11) QG2 VAL 103 + QE PHE 104 OK 24 58 50 82 5.5-6.9 ~10729=36, 10244/5.6=21...(10) QG1 VAL 14 - QE PHE 79 far 9 93 10 - 5.2-8.8 HB2 LEU 15 - QE PHE 104 far 0 69 0 - 7.1-10.2 QG2 THR 74 - QE PHE 79 far 0 71 0 - 9.1-10.5 QG1 VAL 69 - QE PHE 104 far 0 53 0 - 9.2-10.6 QG2 THR 74 - QE PHE 104 far 0 60 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 10508 from cnoeabs.peaks (0.85, 7.31, 131.10 ppm; 4.67 A): 3 out of 14 assignments used, quality = 1.00: HD2 LYS 98 + QE PHE 79 OK 90 94 100 96 3.9-5.6 1.8/10148=53, ~10700=32...(16) QG2 VAL 102 + QE PHE 104 OK 89 89 100 100 3.5-4.2 10829/2.2=80...(18) QG1 VAL 103 + QE PHE 104 OK 58 78 85 87 5.5-6.5 ~10729=39, 10233/5.6=26...(12) HD2 LYS 98 - QE PHE 104 far 4 82 5 - 5.8-8.0 QD1 LEU 12 - QE PHE 104 far 0 92 0 - 6.2-7.9 QG2 ILE 11 - QE PHE 104 far 0 92 0 - 6.9-7.9 QG2 VAL 102 - QE PHE 79 far 0 99 0 - 7.0-8.4 HG LEU 15 - QE PHE 104 far 0 90 0 - 7.5-10.5 QD2 LEU 17 - QE PHE 104 far 0 91 0 - 8.0-11.5 QD1 LEU 17 - QE PHE 104 far 0 87 0 - 8.3-11.7 QG2 VAL 25 - QE PHE 104 far 0 92 0 - 8.4-11.4 HB2 LYS 84 - QE PHE 79 far 0 98 0 - 8.6-11.1 QD1 LEU 109 - QE PHE 104 far 0 90 0 - 9.4-15.0 QD1 LEU 51 - QE PHE 104 far 0 90 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 10509 from cnoeabs.peaks (0.65, 7.31, 131.10 ppm; 4.31 A): 2 out of 5 assignments used, quality = 0.76: QD2 LEU 12 + QE PHE 104 OK 54 81 90 74 4.2-5.9 8504/10502=35...(6) QD1 ILE 90 + QE PHE 79 OK 48 97 50 99 2.0-10.3 10685=96, 2.1/9484=37...(8) QD1 ILE 90 - QE PHE 104 poor 16 86 45 42 3.8-9.2 8522/8521=22...(4) QD2 LEU 12 - QE PHE 79 far 0 93 0 - 8.4-10.0 QD1 ILE 28 - QE PHE 104 far 0 55 0 - 9.6-11.5 Violated in 13 structures by 0.62 A. Peak 10510 from cnoeabs.peaks (0.57, 7.31, 131.10 ppm; 5.03 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 83 + QE PHE 79 OK 99 99 100 100 2.1-3.5 10839/2.2=66...(19) QD1 LEU 83 + QE PHE 79 OK 75 75 100 99 2.0-4.3 ~10839=53, 2.1/10593=44...(18) QD2 LEU 83 - QE PHE 104 far 9 90 10 - 6.2-9.4 QD1 LEU 83 - QE PHE 104 lone 3 64 80 5 4.6-7.6 10586/5673=2 QD1 ILE 77 - QE PHE 104 far 0 85 0 - 7.2-9.7 QD1 ILE 77 - QE PHE 79 far 0 96 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 10511 from cnoeabs.peaks (-0.03, 7.31, 131.10 ppm; 5.35 A): 2 out of 4 assignments used, quality = 0.98: QB ALA 95 + QE PHE 79 OK 89 100 90 99 2.0-9.9 10124/10685=84...(7) QB ALA 95 + QE PHE 104 OK 86 91 95 99 1.9-7.9 10131/2.2=90...(8) HB VAL 21 - QE PHE 79 far 0 99 0 - 7.6-11.2 HB VAL 21 - QE PHE 104 far 0 90 0 - 7.6-11.3 Violated in 1 structures by 0.11 A. Peak 10512 from cnoeabs.peaks (5.10, 6.81, 114.33 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.98: HA ASN 20 + HZ2 TRP 80 OK 98 99 100 99 2.0-4.2 3.0/8114=86...(11) HA ASP 46 - HZ2 TRP 80 far 0 77 0 - 9.8-14.2 Violated in 0 structures by 0.00 A. Peak 10513 from cnoeabs.peaks (4.49, 6.81, 114.33 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.44: HA GLN 19 + HZ2 TRP 80 OK 44 100 65 69 3.3-6.7 3.6/8114=65...(3) HA GLN 89 - HZ2 TRP 80 far 0 99 0 - 8.0-14.7 Violated in 12 structures by 0.88 A. Peak 10515 from cnoeabs.peaks (3.87, 6.88, 124.11 ppm; 5.72 A): 2 out of 2 assignments used, quality = 1.00: HD3 PRO 43 + HH2 TRP 80 OK 100 100 100 100 3.9-6.7 11129=100, 1.8/9247=89...(10) HA GLN 81 + HH2 TRP 80 OK 89 100 100 89 4.4-5.5 10661/2.4=63...(6) Violated in 0 structures by 0.00 A. Peak 10517 from cnoeabs.peaks (2.78, 6.81, 114.33 ppm; 6.00 A): 2 out of 3 assignments used, quality = 0.98: HE3 LYS 84 + HZ2 TRP 80 OK 96 97 100 100 2.5-6.6 11007=87, 1.8/10517=67...(10) HG2 GLN 81 + HZ2 TRP 80 OK 35 100 50 70 5.8-9.5 10650/4.3=35...(6) HB2 ASP 18 - HZ2 TRP 80 poor 12 61 20 - 6.1-11.2 Violated in 0 structures by 0.00 A. Peak 10525 from cnoeabs.peaks (7.53, 3.69, 57.82 ppm; 3.81 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 83 + HA LEU 83 OK 99 99 100 100 2.8-2.8 3.0=100 H GLN 86 + HA LEU 83 OK 75 79 100 95 2.7-3.2 10021=51, 4.0/10025=36...(11) HD22 ASN 87 - HA LEU 83 far 0 94 0 - 7.6-8.4 H ALA 95 - HA LEU 83 far 0 100 0 - 8.7-16.3 Violated in 0 structures by 0.00 A. Peak 10530 from cnoeabs.peaks (3.69, 3.69, 57.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 83 + HA LEU 83 OK 100 100 - 100 Peak 10532 from cnoeabs.peaks (2.28, 3.69, 57.82 ppm; 4.47 A): 2 out of 4 assignments used, quality = 1.00: HG2 GLN 86 + HA LEU 83 OK 99 99 100 100 3.6-4.8 3.0/10025=61...(16) HB2 GLN 86 + HA LEU 83 OK 98 98 100 100 2.2-4.2 1.8/10025=74...(20) HG2 GLN 89 - HA LEU 83 poor 15 75 20 - 4.3-9.4 HG3 GLU 94 - HA LEU 83 far 0 87 0 - 9.0-17.4 Violated in 0 structures by 0.00 A. Peak 10533 from cnoeabs.peaks (1.56, 3.69, 57.82 ppm; 3.81 A): 3 out of 4 assignments used, quality = 1.00: HB3 LEU 83 + HA LEU 83 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 88 + HA LEU 83 OK 43 67 65 98 2.9-6.0 3.7/10063=42...(25) HD3 LYS 88 + HA LEU 83 OK 43 67 65 98 3.2-5.8 3.7/10063=42...(25) HB3 LYS 84 - HA LEU 83 far 0 61 0 - 5.4-6.1 Violated in 0 structures by 0.00 A. Peak 10534 from cnoeabs.peaks (1.35, 3.69, 57.82 ppm; 3.71 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 83 + HA LEU 83 OK 100 100 100 100 3.0-3.5 3.7=100 HG3 LYS 88 + HA LEU 83 OK 73 77 95 100 3.0-5.2 3.0/10063=47...(27) HG3 LYS 84 - HA LEU 83 far 0 87 0 - 5.4-7.5 HD3 LYS 84 - HA LEU 83 far 0 92 0 - 6.3-8.9 Violated in 0 structures by 0.00 A. Peak 10535 from cnoeabs.peaks (1.23, 3.69, 57.82 ppm; 3.95 A): 2 out of 4 assignments used, quality = 1.00: HB2 LEU 83 + HA LEU 83 OK 98 98 100 100 2.4-3.0 3.0=100 HG2 LYS 88 + HA LEU 83 OK 78 79 100 100 2.4-3.8 3.0/10063=54...(28) HG2 LYS 84 - HA LEU 83 far 9 92 10 - 5.3-7.8 HD2 LYS 84 - HA LEU 83 far 0 85 0 - 7.2-9.0 Violated in 0 structures by 0.00 A. Peak 10536 from cnoeabs.peaks (0.56, 3.69, 57.82 ppm; 3.02 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 83 + HA LEU 83 OK 100 100 100 100 2.0-2.4 10579=99, 10565/10063=29...(29) QD1 LEU 83 + HA LEU 83 OK 57 59 100 96 3.8-4.0 2.1/10579=69, 3.8=49...(20) Violated in 0 structures by 0.00 A. Peak 10541 from cnoeabs.peaks (3.68, 1.35, 26.27 ppm; 4.43 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 83 + HG LEU 83 OK 100 100 100 100 3.0-3.5 3.7=100 HB3 PHE 79 + HG LEU 83 OK 81 97 85 98 4.7-6.0 ~10839=39, 11096/2.1=39...(17) Violated in 0 structures by 0.00 A. Peak 10542 from cnoeabs.peaks (3.69, 1.56, 40.25 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 83 + HB3 LEU 83 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 PHE 79 - HB3 LEU 83 far 0 94 0 - 7.6-9.0 Violated in 0 structures by 0.00 A. Peak 10543 from cnoeabs.peaks (1.55, 1.56, 40.25 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: HB3 LEU 83 + HB3 LEU 83 OK 99 99 - 100 Peak 10544 from cnoeabs.peaks (1.35, 1.56, 40.25 ppm; 3.50 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 83 + HB3 LEU 83 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 88 + HB3 LEU 83 OK 36 81 45 99 2.7-7.0 10075/3.1=41...(33) HG3 LYS 84 - HB3 LEU 83 far 13 84 15 - 4.4-7.9 HD3 LYS 84 - HB3 LEU 83 far 0 90 0 - 5.8-9.1 HB3 LYS 98 - HB3 LEU 83 far 0 59 0 - 8.7-11.4 QB ALA 93 - HB3 LEU 83 far 0 63 0 - 9.0-14.5 Violated in 0 structures by 0.00 A. Peak 10545 from cnoeabs.peaks (1.24, 1.56, 40.25 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 83 + HB3 LEU 83 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 84 - HB3 LEU 83 far 11 73 15 - 4.4-8.2 HD2 LYS 84 - HB3 LEU 83 far 0 63 0 - 6.4-9.2 Violated in 0 structures by 0.00 A. Peak 10546 from cnoeabs.peaks (3.69, 1.24, 40.25 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 83 + HB2 LEU 83 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 PHE 79 - HB2 LEU 83 far 0 94 0 - 6.9-9.0 Violated in 0 structures by 0.00 A. Peak 10547 from cnoeabs.peaks (1.55, 1.24, 40.25 ppm; 3.58 A): 1 out of 4 assignments used, quality = 0.99: HB3 LEU 83 + HB2 LEU 83 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 LYS 84 - HB2 LEU 83 poor 18 77 40 59 4.4-6.5 3227/4.2=28, ~10554=13...(8) HD3 LYS 88 - HB2 LEU 83 poor 16 82 20 - 3.9-8.0 HD2 LYS 88 - HB2 LEU 83 far 12 82 15 - 4.3-7.6 Violated in 0 structures by 0.00 A. Peak 10548 from cnoeabs.peaks (1.35, 1.24, 40.25 ppm; 3.74 A): 1 out of 5 assignments used, quality = 1.00: HG LEU 83 + HB2 LEU 83 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 84 - HB2 LEU 83 poor 18 91 20 - 3.8-6.9 HG3 LYS 88 - HB2 LEU 83 poor 18 71 25 - 4.3-7.3 HB2 LYS 88 - HB2 LEU 83 poor 16 63 25 - 3.9-6.8 HD3 LYS 84 - HB2 LEU 83 far 5 95 5 - 4.8-8.4 Violated in 0 structures by 0.00 A. Peak 10549 from cnoeabs.peaks (1.24, 1.24, 40.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 83 + HB2 LEU 83 OK 100 100 - 100 Peak 10550 from cnoeabs.peaks (0.56, 1.24, 40.25 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 83 + HB2 LEU 83 OK 100 100 100 100 2.4-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 10551 from cnoeabs.peaks (0.58, 1.24, 40.25 ppm; 3.58 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 83 + HB2 LEU 83 OK 94 94 100 100 2.0-2.5 3.1=100 QD2 LEU 83 + HB2 LEU 83 OK 91 91 100 100 2.4-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 10552 from cnoeabs.peaks (0.56, 1.56, 40.25 ppm; 3.42 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 83 + HB3 LEU 83 OK 100 100 100 100 2.2-3.2 3.1=100 QD1 LEU 83 + HB3 LEU 83 OK 59 59 100 100 2.2-2.7 3.1=100 Violated in 0 structures by 0.00 A. Peak 10553 from cnoeabs.peaks (0.59, 1.56, 40.25 ppm; 3.38 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 83 + HB3 LEU 83 OK 97 97 100 100 2.2-2.7 3.1=100 QD2 LEU 83 + HB3 LEU 83 OK 85 85 100 100 2.2-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 10554 from cnoeabs.peaks (3.79, 1.56, 40.25 ppm; 4.59 A): 2 out of 4 assignments used, quality = 1.00: HA LYS 84 + HB3 LEU 83 OK 95 96 100 99 4.1-4.9 2.9/10558=73, ~10592=31...(22) HA TRP 80 + HB3 LEU 83 OK 94 94 100 100 3.2-5.2 9997=93, 9998/3.0=58...(8) HB2 PHE 79 - HB3 LEU 83 far 0 100 0 - 6.3-9.2 HB3 TRP 16 - HB3 LEU 83 far 0 99 0 - 7.7-10.8 Violated in 0 structures by 0.00 A. Peak 10555 from cnoeabs.peaks (7.53, 1.56, 40.25 ppm; 4.09 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 83 + HB3 LEU 83 OK 100 100 100 100 2.7-3.6 4.0=100 H GLN 86 + HB3 LEU 83 OK 55 71 100 76 4.5-5.3 10021/3.0=39...(8) HD22 ASN 87 - HB3 LEU 83 far 0 90 0 - 8.2-9.5 H ALA 95 - HB3 LEU 83 far 0 99 0 - 8.2-15.4 Violated in 0 structures by 0.00 A. Peak 10556 from cnoeabs.peaks (7.53, 1.24, 40.25 ppm; 4.59 A): 2 out of 5 assignments used, quality = 1.00: * H LEU 83 + HB2 LEU 83 OK 100 100 100 100 2.7-3.6 4.0=100 H GLN 86 + HB2 LEU 83 OK 55 71 100 78 4.7-5.5 10021/3.0=48...(4) HD22 ASN 87 - HB2 LEU 83 far 0 90 0 - 8.1-10.2 H ALA 95 - HB2 LEU 83 far 0 99 0 - 9.3-14.7 HZ2 TRP 42 - HB2 LEU 83 far 0 94 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 10557 from cnoeabs.peaks (7.66, 1.24, 40.25 ppm; 5.41 A): 2 out of 5 assignments used, quality = 1.00: * H LYS 84 + HB2 LEU 83 OK 100 100 100 100 2.7-4.2 4.2=100 QD PHE 79 + HB2 LEU 83 OK 81 81 100 100 4.9-6.7 10839/3.1=55...(21) HE3 TRP 16 - HB2 LEU 83 poor 6 90 25 29 5.1-9.1 10586/3.1=15, 8652/9999=15 HE21 GLN 19 - HB2 LEU 83 far 0 82 0 - 8.4-14.1 HD21 ASN 20 - HB2 LEU 83 far 0 87 0 - 9.7-14.2 Violated in 0 structures by 0.00 A. Peak 10558 from cnoeabs.peaks (7.66, 1.56, 40.25 ppm; 4.14 A): 1 out of 6 assignments used, quality = 1.00: * H LYS 84 + HB3 LEU 83 OK 100 100 100 100 3.0-4.2 4.2=97, 10592/3.0=41...(14) HE3 TRP 16 - HB3 LEU 83 far 4 90 5 - 5.5-10.1 QD PHE 79 - HB3 LEU 83 far 4 81 5 - 5.3-6.6 HE21 GLN 19 - HB3 LEU 83 far 0 82 0 - 8.2-15.2 H GLU 94 - HB3 LEU 83 far 0 98 0 - 9.3-14.2 HD21 ASN 20 - HB3 LEU 83 far 0 87 0 - 9.7-15.2 Violated in 6 structures by 0.00 A. Peak 10559 from cnoeabs.peaks (7.66, 3.69, 57.82 ppm; 4.49 A): 1 out of 5 assignments used, quality = 1.00: * H LYS 84 + HA LEU 83 OK 100 100 100 100 3.4-3.5 3.6=100 QD PHE 79 - HA LEU 83 poor 16 80 20 - 4.8-6.9 HE3 TRP 16 - HA LEU 83 far 0 89 0 - 7.7-11.9 HE21 GLN 19 - HA LEU 83 far 0 82 0 - 9.5-16.6 H GLU 94 - HA LEU 83 far 0 98 0 - 10.0-16.0 Violated in 0 structures by 0.00 A. Peak 10561 from cnoeabs.peaks (3.68, 2.94, 40.80 ppm; 5.03 A): 4 out of 6 assignments used, quality = 1.00: HA LEU 83 + HB3 ASP 82 OK 98 99 100 100 3.8-5.5 3.0/10376=89...(11) HB3 PHE 79 + HB3 ASP 82 OK 93 99 95 99 5.2-6.6 3.0/10370=87, ~10371=63...(10) HA GLN 96 + HB2 PHE 104 OK 61 82 90 82 2.6-10.1 10696/2.5=70...(3) HA GLN 96 + HB3 PHE 104 OK 57 83 85 82 4.0-10.8 10696/2.5=70...(3) HA2 GLY 97 - HB2 PHE 104 far 0 91 0 - 7.0-11.0 HA2 GLY 97 - HB3 PHE 104 far 0 92 0 - 8.3-11.5 Violated in 1 structures by 0.00 A. Peak 10562 from cnoeabs.peaks (3.68, 2.68, 40.80 ppm; 4.96 A): 3 out of 8 assignments used, quality = 1.00: HA LEU 83 + HB2 ASP 82 OK 100 100 100 100 3.8-5.5 3.0/10374=90...(16) HB3 PHE 79 + HB2 ASP 82 OK 77 98 80 99 5.0-6.8 3.0/10371=86, ~10370=61...(10) HA GLU 63 + HB3 ASP 65 OK 44 45 100 99 4.8-5.3 6851/6857=63...(8) HA GLN 50 - HB2 PHE 40 far 12 77 15 - 6.1-7.4 HB3 SER 9 - HB3 ASP 65 far 0 28 0 - 6.8-9.0 HB2 SER 9 - HB3 ASP 65 far 0 27 0 - 7.2-9.3 HA LEU 55 - HB3 ASP 65 far 0 31 0 - 7.7-9.1 HB3 SER 38 - HB2 PHE 40 far 0 74 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 10563 from cnoeabs.peaks (1.22, 0.56, 22.31 ppm; 2.97 A): 2 out of 4 assignments used, quality = 0.99: HB2 LEU 83 + QD2 LEU 83 OK 95 97 100 98 2.4-3.2 3.1=89, 3.0/10579=51...(12) HG2 LYS 88 + QD2 LEU 83 OK 81 82 100 99 2.0-3.6 1.8/10075=49...(31) HG2 LYS 84 - QD2 LEU 83 far 0 94 0 - 5.8-8.3 HD2 LYS 84 - QD2 LEU 83 far 0 88 0 - 7.3-9.6 Violated in 3 structures by 0.00 A. Peak 10564 from cnoeabs.peaks (1.52, 0.56, 22.31 ppm; 2.86 A): 3 out of 4 assignments used, quality = 0.99: HD2 LYS 88 + QD2 LEU 83 OK 93 100 95 97 2.0-4.5 10085=40, 3.0/10075=34...(24) HD3 LYS 88 + QD2 LEU 83 OK 73 100 75 97 1.9-4.9 10085=36, 3.0/10075=34...(24) HB3 LEU 83 + QD2 LEU 83 OK 68 70 100 97 2.2-3.2 3.1=80, 3.0/10579=47...(18) HB3 LYS 84 - QD2 LEU 83 far 0 100 0 - 6.1-7.0 Violated in 0 structures by 0.00 A. Peak 10565 from cnoeabs.peaks (1.68, 0.56, 22.31 ppm; 3.08 A): 1 out of 1 assignment used, quality = 1.00: HB3 LYS 88 + QD2 LEU 83 OK 100 100 100 100 1.9-3.1 10073=84, 1.8/10072=55...(28) Violated in 2 structures by 0.00 A. Peak 10566 from cnoeabs.peaks (1.83, 0.56, 22.31 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: HB3 GLN 86 + QD2 LEU 83 OK 100 100 100 100 2.6-4.2 10087/10565=68...(21) HB2 GLN 89 - QD2 LEU 83 far 7 71 10 - 5.0-8.5 HB VAL 76 - QD2 LEU 83 far 0 92 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 10567 from cnoeabs.peaks (2.26, 0.56, 22.31 ppm; 4.39 A): 3 out of 9 assignments used, quality = 1.00: HB2 GLN 86 + QD2 LEU 83 OK 100 100 100 100 3.0-4.5 1.8/10566=81...(18) HG2 GLN 86 + QD2 LEU 83 OK 86 87 100 99 4.4-5.1 3.0/10566=66...(14) HG2 GLN 89 + QD2 LEU 83 OK 21 96 35 61 4.6-7.9 10079/10565=21...(6) HG3 GLN 89 - QD2 LEU 83 poor 15 85 35 49 4.3-9.1 4.0/10581=18...(6) HG3 GLU 94 - QD2 LEU 83 far 0 99 0 - 5.9-12.4 HG2 GLN 96 - QD2 LEU 83 far 0 100 0 - 7.9-14.2 HB3 GLU 75 - QD2 LEU 83 far 0 99 0 - 8.5-10.2 HB2 GLU 75 - QD2 LEU 83 far 0 99 0 - 8.7-10.5 HB2 GLN 19 - QD2 LEU 83 far 0 100 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 10568 from cnoeabs.peaks (1.22, 0.60, 26.39 ppm; 3.67 A): 2 out of 5 assignments used, quality = 0.98: HB2 LEU 83 + QD1 LEU 83 OK 94 94 100 100 2.0-2.5 3.1=100 HG2 LYS 88 + QD1 LEU 83 OK 61 88 70 99 3.9-5.5 ~10075=45, 10563/2.1=39...(28) HG2 LYS 84 - QD1 LEU 83 far 5 97 5 - 4.8-8.4 HD2 LYS 84 - QD1 LEU 83 far 0 93 0 - 5.6-9.2 HB3 LEU 15 - QD1 LEU 83 far 0 100 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 10569 from cnoeabs.peaks (0.77, 0.60, 26.39 ppm; 3.50 A): 1 out of 3 assignments used, quality = 0.32: QG2 ILE 90 + QD1 LEU 83 OK 32 99 70 46 2.4-7.7 4.0/11200=28...(6) QG2 ILE 23 - QD1 LEU 83 far 0 77 0 - 6.9-8.5 QD1 ILE 23 - QD1 LEU 83 far 0 93 0 - 9.3-10.8 Violated in 17 structures by 0.97 A. Peak 10570 from cnoeabs.peaks (0.79, 0.56, 22.31 ppm; 3.03 A): 0 out of 2 assignments used, quality = 0.00: QG2 ILE 90 - QD2 LEU 83 poor 20 100 20 - 3.0-7.6 QG2 ILE 23 - QD2 LEU 83 far 0 94 0 - 8.8-10.1 Violated in 19 structures by 2.19 A. Peak 10571 from cnoeabs.peaks (1.22, 1.35, 26.27 ppm; 4.03 A): 1 out of 4 assignments used, quality = 0.97: HB2 LEU 83 + HG LEU 83 OK 97 97 100 100 2.4-3.0 3.0=100 HG2 LYS 84 - HG LEU 83 far 14 94 15 - 5.1-8.7 HG2 LYS 88 - HG LEU 83 far 12 82 15 - 4.5-6.5 HD2 LYS 84 - HG LEU 83 far 0 88 0 - 7.0-9.9 Violated in 0 structures by 0.00 A. Peak 10572 from cnoeabs.peaks (1.55, 1.35, 26.27 ppm; 3.65 A): 3 out of 4 assignments used, quality = 1.00: HB3 LEU 83 + HG LEU 83 OK 99 99 100 100 2.4-3.0 3.0=100 HD3 LYS 88 + HG LEU 83 OK 39 82 50 96 4.6-8.2 10085/2.1=31, ~10075=30...(24) HD2 LYS 88 + HG LEU 83 OK 28 82 35 96 4.6-7.7 10085/2.1=35, ~10075=30...(24) HB3 LYS 84 - HG LEU 83 far 0 77 0 - 5.7-7.1 Violated in 0 structures by 0.00 A. Peak 10573 from cnoeabs.peaks (1.55, 0.60, 26.39 ppm; 3.70 A): 3 out of 6 assignments used, quality = 1.00: HB3 LEU 83 + QD1 LEU 83 OK 100 100 100 100 2.2-2.7 3.1=100 HD2 LYS 88 + QD1 LEU 83 OK 50 73 70 97 4.0-5.7 10085/2.1=32, ~10075=31...(26) HD3 LYS 88 + QD1 LEU 83 OK 46 73 65 97 3.4-6.5 ~10075=31, 10085/2.1=28...(26) HB3 LYS 84 - QD1 LEU 83 far 0 68 0 - 5.7-7.2 HG13 ILE 77 - QD1 LEU 83 far 0 92 0 - 8.5-9.5 QB ALA 73 - QD1 LEU 83 far 0 81 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 10574 from cnoeabs.peaks (1.97, 0.60, 26.39 ppm; 4.95 A): 3 out of 5 assignments used, quality = 0.93: HB ILE 90 + QD1 LEU 83 OK 60 93 65 99 2.6-9.3 2.1/10569=98...(3) HG13 ILE 90 + QD1 LEU 83 OK 59 97 65 94 2.1-8.9 3.2/10569=87...(3) HB3 GLN 89 + QD1 LEU 83 OK 56 97 75 77 3.4-7.8 4.7/11200=51...(5) HB2 GLU 94 - QD1 LEU 83 lone 4 98 25 17 4.3-11.7 3554/10569=16 HB3 GLN 19 - QD1 LEU 83 far 0 98 0 - 8.6-12.9 Violated in 3 structures by 0.16 A. Peak 10575 from cnoeabs.peaks (3.68, 0.60, 26.39 ppm; 4.06 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 83 + QD1 LEU 83 OK 100 100 100 100 3.8-4.0 3.8=100 HB3 PHE 79 + QD1 LEU 83 OK 76 97 80 98 4.5-5.9 ~10839=32, 2.4/10835=31...(17) HA GLN 96 - QD1 LEU 83 far 0 96 0 - 7.5-10.7 HA2 GLY 97 - QD1 LEU 83 far 0 96 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 10576 from cnoeabs.peaks (3.77, 0.60, 26.39 ppm; 3.93 A): 2 out of 8 assignments used, quality = 1.00: HA TRP 80 + QD1 LEU 83 OK 100 100 100 100 1.9-3.4 10004=63, 9998/2.1=53...(16) HB2 PHE 79 + QD1 LEU 83 OK 56 96 60 97 3.3-6.0 1.8/10575=31, ~10839=30...(17) HB3 TRP 16 - QD1 LEU 83 far 5 100 5 - 5.2-7.4 HA LYS 84 - QD1 LEU 83 far 0 73 0 - 5.6-5.8 HA LYS 98 - QD1 LEU 83 far 0 61 0 - 6.7-9.3 HA3 GLY 97 - QD1 LEU 83 far 0 100 0 - 9.3-11.9 HA ALA 73 - QD1 LEU 83 far 0 61 0 - 9.8-11.0 HB3 SER 105 - QD1 LEU 83 far 0 59 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 10577 from cnoeabs.peaks (2.67, 0.56, 22.31 ppm; 4.93 A): 1 out of 3 assignments used, quality = 1.00: HB2 ASP 82 + QD2 LEU 83 OK 100 100 100 100 2.5-5.1 1.8/10247=95...(16) HB2 ASN 87 - QD2 LEU 83 far 0 94 0 - 6.7-7.6 HE2 LYS 84 - QD2 LEU 83 far 0 90 0 - 7.0-9.6 Violated in 1 structures by 0.01 A. Peak 10578 from cnoeabs.peaks (2.88, 0.56, 22.31 ppm; 3.49 A): 2 out of 5 assignments used, quality = 1.00: HE2 LYS 88 + QD2 LEU 83 OK 99 100 100 99 2.1-4.6 10084=49, 3.8/10075=41...(17) HE3 LYS 88 + QD2 LEU 83 OK 99 100 100 99 2.4-4.3 10084=49, 3.8/10075=41...(17) HB2 ASN 85 - QD2 LEU 83 far 0 92 0 - 6.2-7.9 HB3 ASN 78 - QD2 LEU 83 far 0 88 0 - 7.3-8.9 HB2 ASN 78 - QD2 LEU 83 far 0 65 0 - 7.9-9.2 Violated in 12 structures by 0.09 A. Peak 10579 from cnoeabs.peaks (3.68, 0.56, 22.31 ppm; 2.73 A): 1 out of 3 assignments used, quality = 0.97: * HA LEU 83 + QD2 LEU 83 OK 97 100 100 97 2.0-2.4 10536=47, 10063/10565=22...(30) HB3 PHE 79 - QD2 LEU 83 far 0 97 0 - 4.6-6.0 HA GLN 96 - QD2 LEU 83 far 0 96 0 - 8.0-12.3 Violated in 0 structures by 0.00 A. Peak 10580 from cnoeabs.peaks (3.78, 0.56, 22.31 ppm; 3.74 A): 2 out of 6 assignments used, quality = 0.99: HA TRP 80 + QD2 LEU 83 OK 99 100 100 99 3.7-4.7 10008/11199=49...(15) HB2 PHE 79 + QD2 LEU 83 OK 47 98 50 95 4.2-5.8 2.4/10839=37...(18) HA LYS 84 - QD2 LEU 83 far 0 81 0 - 5.9-6.1 HA LYS 98 - QD2 LEU 83 far 0 70 0 - 7.1-9.6 HB3 TRP 16 - QD2 LEU 83 far 0 100 0 - 7.2-9.9 HA3 GLY 97 - QD2 LEU 83 far 0 99 0 - 9.9-12.8 Violated in 18 structures by 0.11 A. Peak 10581 from cnoeabs.peaks (4.48, 0.56, 22.31 ppm; 4.21 A): 2 out of 4 assignments used, quality = 0.96: HA LYS 88 + QD2 LEU 83 OK 92 92 100 100 4.4-5.5 10071=89, 3.0/10565=81...(24) HA GLN 89 + QD2 LEU 83 OK 48 85 70 81 3.1-6.6 3414/10565=28...(13) HA GLN 19 - QD2 LEU 83 far 0 94 0 - 8.4-12.3 HA VAL 21 - QD2 LEU 83 far 0 73 0 - 8.7-11.0 Violated in 10 structures by 0.23 A. Peak 10582 from cnoeabs.peaks (4.49, 0.60, 26.39 ppm; 4.72 A): 2 out of 3 assignments used, quality = 0.99: HA LYS 88 + QD1 LEU 83 OK 94 99 95 100 4.7-6.2 10071/2.1=85, ~10565=58...(25) HA GLN 89 + QD1 LEU 83 OK 78 98 95 85 2.2-6.2 3.6/11200=57...(12) HA GLN 19 - QD1 LEU 83 far 0 100 0 - 6.7-11.1 Violated in 6 structures by 0.11 A. Peak 10583 from cnoeabs.peaks (6.76, 0.56, 22.31 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 86 + QD2 LEU 83 OK 100 100 100 100 2.0-2.4 10046=60, 10138/10579=51...(18) HE21 GLN 89 - QD2 LEU 83 far 9 92 10 - 5.4-9.0 Violated in 0 structures by 0.00 A. Peak 10584 from cnoeabs.peaks (7.30, 0.60, 26.39 ppm; 3.51 A): 2 out of 7 assignments used, quality = 0.96: QE PHE 79 + QD1 LEU 83 OK 89 100 100 89 2.0-4.3 10587/2.1=25, ~10839=24...(16) HE22 GLN 86 + QD1 LEU 83 OK 60 71 100 84 4.3-4.6 ~10583=36, 10587/2.1=28...(10) HE3 TRP 80 - QD1 LEU 83 poor 12 100 35 33 3.5-6.9 4.7/10004=20...(3) QE PHE 104 - QD1 LEU 83 far 5 100 5 - 4.6-7.6 QD PHE 99 - QD1 LEU 83 far 0 100 0 - 5.1-6.7 H ASN 20 - QD1 LEU 83 far 0 100 0 - 7.5-11.5 HE22 GLN 81 - QD1 LEU 83 far 0 81 0 - 7.8-10.8 Violated in 4 structures by 0.05 A. Peak 10585 from cnoeabs.peaks (7.49, 0.60, 26.39 ppm; 3.38 A): 2 out of 3 assignments used, quality = 0.95: HZ2 TRP 16 + QD1 LEU 83 OK 89 96 100 93 1.9-3.8 10588/2.1=53...(10) H LEU 83 + QD1 LEU 83 OK 53 59 100 89 3.2-3.7 4.7=36, 10538/2.1=34...(12) HZ2 TRP 42 - QD1 LEU 83 far 0 87 0 - 8.6-11.5 Violated in 0 structures by 0.00 A. Peak 10586 from cnoeabs.peaks (7.67, 0.60, 26.39 ppm; 3.91 A): 3 out of 7 assignments used, quality = 1.00: H LYS 84 + QD1 LEU 83 OK 97 99 100 97 4.4-4.9 10558/3.1=53, 7450=51...(15) QD PHE 79 + QD1 LEU 83 OK 91 92 100 99 2.5-4.0 2.2/10584=43...(22) HE3 TRP 16 + QD1 LEU 83 OK 38 97 65 61 3.2-6.5 4.3/11198=43...(4) H GLU 94 - QD1 LEU 83 far 0 92 0 - 6.6-9.9 HE21 GLN 19 - QD1 LEU 83 far 0 68 0 - 8.1-12.9 HE22 GLN 96 - QD1 LEU 83 far 0 84 0 - 9.0-13.6 HD21 ASN 20 - QD1 LEU 83 far 0 73 0 - 9.4-13.0 Violated in 0 structures by 0.00 A. Peak 10587 from cnoeabs.peaks (7.29, 0.56, 22.31 ppm; 3.24 A): 3 out of 8 assignments used, quality = 0.99: HE22 GLN 86 + QD2 LEU 83 OK 90 96 100 94 1.9-2.6 1.7/10583=45...(17) QE PHE 79 + QD2 LEU 83 OK 81 94 100 86 2.1-3.5 10584/2.1=29...(17) HZ PHE 79 + QD2 LEU 83 OK 40 59 100 68 2.1-4.0 3.8/10839=21, ~10584=17...(10) HE3 TRP 80 - QD2 LEU 83 far 0 98 0 - 5.6-7.8 QE PHE 104 - QD2 LEU 83 far 0 88 0 - 6.2-9.4 QD PHE 99 - QD2 LEU 83 far 0 98 0 - 6.2-7.8 H PHE 99 - QD2 LEU 83 far 0 75 0 - 8.7-10.2 H ASN 20 - QD2 LEU 83 far 0 88 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 10588 from cnoeabs.peaks (7.47, 0.56, 22.31 ppm; 3.63 A): 1 out of 3 assignments used, quality = 0.90: HZ2 TRP 16 + QD2 LEU 83 OK 90 100 95 95 3.7-5.5 2.5/11199=62...(11) HZ3 TRP 16 - QD2 LEU 83 far 8 82 10 - 4.6-7.8 HE22 GLN 89 - QD2 LEU 83 far 0 63 0 - 6.7-10.2 Violated in 20 structures by 0.85 A. Peak 10589 from cnoeabs.peaks (7.53, 0.56, 22.31 ppm; 3.39 A): 2 out of 5 assignments used, quality = 1.00: H LEU 83 + QD2 LEU 83 OK 99 100 100 99 2.4-3.4 3.0/10579=65...(19) H GLN 86 + QD2 LEU 83 OK 59 71 100 82 4.3-4.7 4.0/10566=31...(10) H ALA 95 - QD2 LEU 83 far 0 99 0 - 4.9-11.4 HD22 ASN 87 - QD2 LEU 83 far 0 90 0 - 8.2-9.0 HD21 ASN 78 - QD2 LEU 83 far 0 63 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 10590 from cnoeabs.peaks (7.66, 0.56, 22.31 ppm; 3.74 A): 2 out of 6 assignments used, quality = 1.00: H LYS 84 + QD2 LEU 83 OK 99 100 100 99 4.3-4.9 3.6/10579=63...(17) QD PHE 79 + QD2 LEU 83 OK 72 73 100 98 2.3-4.0 2.2/10587=30, 10839=26...(23) HE3 TRP 16 - QD2 LEU 83 far 0 84 0 - 5.8-8.9 H GLU 94 - QD2 LEU 83 far 0 99 0 - 6.5-11.5 HE21 GLN 19 - QD2 LEU 83 far 0 88 0 - 9.5-14.8 HE22 GLN 96 - QD2 LEU 83 far 0 97 0 - 9.9-15.2 Violated in 2 structures by 0.00 A. Peak 10591 from cnoeabs.peaks (7.50, 1.35, 26.27 ppm; 4.09 A): 2 out of 2 assignments used, quality = 0.95: H LEU 83 + HG LEU 83 OK 82 82 100 99 1.9-2.0 10538=84, ~10579=45...(12) HZ2 TRP 16 + HG LEU 83 OK 72 82 90 98 4.2-5.8 10585/2.1=52...(10) Violated in 0 structures by 0.00 A. Peak 10592 from cnoeabs.peaks (7.65, 1.35, 26.27 ppm; 5.19 A): 1 out of 3 assignments used, quality = 0.97: H LYS 84 + HG LEU 83 OK 97 98 100 100 3.9-4.3 10558/3.0=81...(17) HE3 TRP 16 - HG LEU 83 poor 14 68 20 - 5.8-8.9 H GLU 94 - HG LEU 83 far 0 100 0 - 10.0-14.2 Violated in 0 structures by 0.00 A. Peak 10593 from cnoeabs.peaks (7.32, 1.35, 26.27 ppm; 4.78 A): 3 out of 7 assignments used, quality = 0.99: QE PHE 79 + HG LEU 83 OK 98 99 100 99 3.2-4.9 10584/2.1=51, ~10839=48...(14) HH2 TRP 16 + HG LEU 83 OK 58 59 100 98 3.1-5.2 ~10588=61, ~10585=40...(11) HE3 TRP 80 + HG LEU 83 OK 22 96 45 50 4.5-6.9 4.7/9998=46, 10584/2.1=7 QD PHE 99 - HG LEU 83 far 0 96 0 - 7.2-8.7 QE PHE 104 - HG LEU 83 far 0 100 0 - 7.4-10.4 HE22 GLN 81 - HG LEU 83 far 0 96 0 - 7.9-10.9 H ASN 20 - HG LEU 83 far 0 100 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 10594 from cnoeabs.peaks (8.05, 0.56, 22.31 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: H LYS 88 + QD2 LEU 83 OK 100 100 100 100 3.3-4.4 3413/10565=68...(20) Violated in 3 structures by 0.03 A. Peak 10596 from cnoeabs.peaks (2.77, 2.50, 34.23 ppm; 3.33 A): 1 out of 4 assignments used, quality = 0.99: * HG2 GLN 81 + HG3 GLN 81 OK 99 99 100 100 1.8-1.8 1.8=100 HE3 LYS 84 - HG3 GLN 81 poor 6 82 25 29 3.7-8.8 10652/3.7=8, 10974/3.5=6...(9) HG2 GLN 81 - HG3 GLN 86 far 0 96 0 - 7.0-10.2 HE3 LYS 84 - HG3 GLN 86 far 0 76 0 - 7.3-10.1 Violated in 0 structures by 0.00 A. Peak 10597 from cnoeabs.peaks (2.36, 2.63, 29.31 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 81 + HB3 GLN 81 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 10598 from cnoeabs.peaks (2.77, 2.78, 34.23 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HG2 GLN 81 + HG2 GLN 81 OK 99 99 - 100 Peak 10599 from cnoeabs.peaks (2.62, 2.78, 34.23 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 81 + HG2 GLN 81 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 10600 from cnoeabs.peaks (2.49, 2.78, 34.23 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 81 + HG2 GLN 81 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 86 - HG2 GLN 81 far 0 98 0 - 7.0-10.2 Violated in 0 structures by 0.00 A. Peak 10601 from cnoeabs.peaks (2.36, 2.78, 34.23 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 81 + HG2 GLN 81 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 10602 from cnoeabs.peaks (2.48, 2.50, 34.23 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HG3 GLN 81 + HG3 GLN 81 OK 95 95 - 100 HG3 GLN 86 + HG3 GLN 86 OK 79 79 - 100 Peak 10603 from cnoeabs.peaks (2.62, 2.50, 34.23 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 81 + HG3 GLN 81 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLN 81 - HG3 GLN 86 far 0 96 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 10604 from cnoeabs.peaks (3.87, 2.50, 34.23 ppm; 5.65 A): 1 out of 3 assignments used, quality = 1.00: HA GLN 81 + HG3 GLN 81 OK 100 100 100 100 2.1-4.1 3.7=100 HD3 PRO 43 - HG3 GLN 81 far 0 100 0 - 7.3-12.8 HA GLN 81 - HG3 GLN 86 far 0 97 0 - 7.6-7.8 Violated in 0 structures by 0.00 A. Peak 10605 from cnoeabs.peaks (3.86, 2.78, 34.23 ppm; 4.87 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 81 + HG2 GLN 81 OK 100 100 100 100 2.5-3.8 3.7=100 HD3 PRO 43 - HG2 GLN 81 far 5 100 5 - 6.1-13.0 Violated in 0 structures by 0.00 A. Peak 10606 from cnoeabs.peaks (2.49, 2.63, 29.31 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.99: HG3 GLN 81 + HB3 GLN 81 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 GLN 86 - HB3 GLN 81 far 0 95 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 10607 from cnoeabs.peaks (2.63, 2.63, 29.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 81 + HB3 GLN 81 OK 100 100 - 100 Peak 10608 from cnoeabs.peaks (2.78, 2.63, 29.31 ppm; 6.00 A): 2 out of 2 assignments used, quality = 1.00: HG2 GLN 81 + HB3 GLN 81 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 84 + HB3 GLN 81 OK 42 97 60 72 4.2-8.6 10652/3.0=35...(9) Violated in 0 structures by 0.00 A. Peak 10609 from cnoeabs.peaks (3.86, 2.63, 29.31 ppm; 5.14 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 81 + HB3 GLN 81 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 PRO 43 - HB3 GLN 81 far 5 100 5 - 6.4-12.5 Violated in 0 structures by 0.00 A. Peak 10610 from cnoeabs.peaks (4.38, 2.63, 29.31 ppm; 4.66 A): 2 out of 3 assignments used, quality = 0.99: * HA ASN 78 + HB3 GLN 81 OK 97 100 100 97 2.9-4.3 9989=82, 9985/4.0=51...(8) HA ASP 82 + HB3 GLN 81 OK 55 67 100 82 4.2-5.7 ~10393=51, 10384/3.0=26...(6) HA ASN 85 - HB3 GLN 81 far 0 88 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 10611 from cnoeabs.peaks (4.38, 2.78, 34.23 ppm; 5.80 A): 2 out of 3 assignments used, quality = 1.00: * HA ASN 78 + HG2 GLN 81 OK 99 100 100 99 3.6-6.6 9989/3.0=95, 9985/4.9=64...(5) HA ASP 82 + HG2 GLN 81 OK 72 75 100 95 3.4-6.4 ~10393=58, 10384/1.8=43...(7) HA ASN 85 - HG2 GLN 81 far 4 82 5 - 7.2-10.4 Violated in 0 structures by 0.00 A. Peak 10613 from cnoeabs.peaks (2.62, 2.35, 29.31 ppm; 3.74 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLN 81 + HB2 GLN 81 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 72 + HB2 GLU 101 OK 20 99 40 52 4.3-8.5 3.0/2847=14...(9) HG3 GLU 75 - HB2 GLU 101 far 0 67 0 - 6.8-13.5 HB3 PHE 10 - HB2 GLU 101 far 0 65 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 10614 from cnoeabs.peaks (2.77, 2.36, 29.31 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 81 + HB2 GLN 81 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 84 - HB2 GLN 81 poor 18 88 20 - 4.5-9.2 Violated in 0 structures by 0.00 A. Peak 10615 from cnoeabs.peaks (3.86, 2.36, 29.31 ppm; 4.85 A): 2 out of 3 assignments used, quality = 1.00: * HA GLN 81 + HB2 GLN 81 OK 100 100 100 100 2.4-3.0 3.0=100 HA VAL 69 + HB2 GLU 101 OK 41 100 80 51 5.2-8.1 6987/2849=21...(5) HD3 PRO 43 - HB2 GLN 81 far 0 100 0 - 7.3-12.3 Violated in 0 structures by 0.00 A. Peak 10631 from cnoeabs.peaks (2.48, 2.35, 29.31 ppm; 3.96 A): 1 out of 5 assignments used, quality = 0.95: * HG3 GLN 81 + HB2 GLN 81 OK 95 95 100 100 2.2-3.0 3.0=100 HG3 GLN 86 - HB2 GLN 81 far 0 85 0 - 7.8-9.3 HE3 LYS 98 - HB2 GLN 81 far 0 69 0 - 8.4-14.7 HE2 LYS 98 - HB2 GLN 81 far 0 63 0 - 9.7-13.9 HB3 ASN 20 - HB2 GLN 81 far 0 73 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 10633 from cnoeabs.peaks (4.38, 2.50, 34.23 ppm; 4.37 A): 4 out of 5 assignments used, quality = 0.99: HA ASN 85 + HG3 GLN 86 OK 72 76 100 94 5.1-5.3 3.6/7501=70...(9) HA ASN 78 + HG3 GLN 81 OK 71 100 80 89 2.4-6.2 9989/3.0=67, 9985/4.9=37...(6) HA ASP 82 + HG3 GLN 81 OK 67 75 100 89 3.5-5.7 10384=34, 3.0/10629=32...(10) HA ASP 82 + HG3 GLN 86 OK 53 69 100 76 3.6-4.3 10384=25, 3.6/3361=23...(8) HA ASN 85 - HG3 GLN 81 far 0 82 0 - 7.1-10.2 Violated in 0 structures by 0.00 A. Peak 10636 from cnoeabs.peaks (7.02, 2.78, 34.23 ppm; 4.92 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 81 + HG2 GLN 81 OK 100 100 100 100 2.1-4.1 3.5=100 QE PHE 99 - HG2 GLN 81 far 0 79 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 10638 from cnoeabs.peaks (7.02, 2.50, 34.23 ppm; 4.68 A): 1 out of 3 assignments used, quality = 1.00: HE21 GLN 81 + HG3 GLN 81 OK 100 100 100 100 2.1-4.1 3.5=100 HE21 GLN 81 - HG3 GLN 86 far 0 97 0 - 6.7-11.2 QE PHE 99 - HG3 GLN 81 far 0 85 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 10639 from cnoeabs.peaks (7.31, 2.78, 34.23 ppm; 4.37 A): 2 out of 7 assignments used, quality = 0.94: HE22 GLN 81 + HG2 GLN 81 OK 87 87 100 100 2.1-4.0 3.5=100 HE3 TRP 80 + HG2 GLN 81 OK 57 99 65 88 3.2-8.0 10659/3.7=37...(8) HH2 TRP 42 - HG2 GLN 81 far 11 71 15 - 3.6-10.1 HZ3 TRP 42 - HG2 GLN 81 far 0 82 0 - 6.1-12.1 HE22 GLN 86 - HG2 GLN 81 far 0 63 0 - 6.5-9.6 QE PHE 79 - HG2 GLN 81 far 0 100 0 - 7.4-10.8 H ASN 20 - HG2 GLN 81 far 0 100 0 - 9.5-13.5 Violated in 0 structures by 0.00 A. Peak 10642 from cnoeabs.peaks (7.30, 2.63, 29.31 ppm; 5.71 A): 2 out of 6 assignments used, quality = 1.00: HE3 TRP 80 + HB3 GLN 81 OK 99 100 100 100 2.4-6.1 10933=84, 10659/3.0=61...(10) HE22 GLN 81 + HB3 GLN 81 OK 63 63 100 100 2.4-5.2 4.6=100 HH2 TRP 42 - HB3 GLN 81 lone 1 92 70 2 4.6-8.1 HE22 GLN 86 - HB3 GLN 81 far 0 87 0 - 7.2-8.9 QE PHE 79 - HB3 GLN 81 far 0 99 0 - 7.5-9.4 H ASN 20 - HB3 GLN 81 far 0 96 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 10644 from cnoeabs.peaks (7.96, 2.50, 34.23 ppm; 5.25 A): 2 out of 3 assignments used, quality = 0.97: HD22 ASN 85 + HG3 GLN 86 OK 87 90 100 97 2.8-5.4 10013=52, 1.7/10012=52...(9) HD22 ASN 85 + HG3 GLN 81 OK 78 95 95 87 4.1-7.0 10013=41, 1.7/10012=37...(6) H VAL 76 - HG3 GLN 81 far 0 96 0 - 9.0-12.5 Violated in 0 structures by 0.00 A. Peak 10647 from cnoeabs.peaks (9.45, 2.63, 29.31 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: H GLN 81 + HB3 GLN 81 OK 100 100 100 100 2.2-2.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 10648 from cnoeabs.peaks (9.45, 2.78, 34.23 ppm; 5.19 A): 1 out of 1 assignment used, quality = 1.00: H GLN 81 + HG2 GLN 81 OK 100 100 100 100 2.7-4.6 4.9=100 Violated in 0 structures by 0.00 A. Peak 10649 from cnoeabs.peaks (9.47, 2.50, 34.23 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.98: H GLN 81 + HG3 GLN 81 OK 98 98 100 100 2.9-4.6 4.9=100 H GLN 81 - HG3 GLN 86 far 0 94 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 10650 from cnoeabs.peaks (7.22, 2.78, 34.23 ppm; 5.23 A): 2 out of 3 assignments used, quality = 0.84: HD21 ASN 85 + HG2 GLN 81 OK 61 96 80 79 3.4-7.9 10012/1.8=36, ~10644=30...(5) HZ3 TRP 80 + HG2 GLN 81 OK 60 99 65 94 2.0-8.5 10661/3.7=47, ~10933=39...(10) HZ PHE 79 - HG2 GLN 81 far 0 87 0 - 9.4-13.1 Violated in 0 structures by 0.00 A. Peak 10651 from cnoeabs.peaks (3.86, 3.86, 57.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 81 + HA GLN 81 OK 100 100 - 100 Peak 10652 from cnoeabs.peaks (2.78, 3.86, 57.93 ppm; 6.00 A): 2 out of 2 assignments used, quality = 1.00: HG2 GLN 81 + HA GLN 81 OK 100 100 100 100 2.5-3.8 3.7=100 HE3 LYS 84 + HA GLN 81 OK 95 97 100 98 2.4-6.4 3296/11173=80...(9) Violated in 0 structures by 0.00 A. Peak 10653 from cnoeabs.peaks (2.61, 3.86, 57.93 ppm; 5.03 A): 1 out of 1 assignment used, quality = 0.96: * HB3 GLN 81 + HA GLN 81 OK 96 96 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 10654 from cnoeabs.peaks (2.49, 3.86, 57.93 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.99: HG3 GLN 81 + HA GLN 81 OK 99 99 100 100 2.1-4.1 3.7=100 HG3 GLN 86 - HA GLN 81 far 0 96 0 - 7.6-7.8 Violated in 0 structures by 0.00 A. Peak 10655 from cnoeabs.peaks (2.36, 3.86, 57.93 ppm; 5.29 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLN 81 + HA GLN 81 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LEU 17 - HA GLN 81 far 0 100 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 10656 from cnoeabs.peaks (8.44, 3.86, 57.93 ppm; 6.00 A): 2 out of 3 assignments used, quality = 0.92: H ASP 82 + HA GLN 81 OK 85 85 100 100 3.4-3.5 3.6=100 H ASN 78 + HA GLN 81 OK 46 95 50 97 7.3-7.9 ~9989=64, ~9985=57...(6) H ALA 22 - HA GLN 81 far 0 91 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 10658 from cnoeabs.peaks (9.46, 3.86, 57.93 ppm; 5.65 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 81 + HA GLN 81 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 10659 from cnoeabs.peaks (7.30, 3.86, 57.93 ppm; 4.23 A): 2 out of 7 assignments used, quality = 0.93: HE3 TRP 80 + HA GLN 81 OK 87 100 100 87 2.3-4.4 2.5/10661=40...(8) HE22 GLN 81 + HA GLN 81 OK 44 70 100 63 1.9-5.2 5.9=37, 1.7/9777=17...(6) HH2 TRP 42 - HA GLN 81 far 0 88 0 - 6.6-9.9 HE22 GLN 86 - HA GLN 81 far 0 82 0 - 6.9-7.5 QE PHE 79 - HA GLN 81 far 0 100 0 - 7.9-9.2 H ASN 20 - HA GLN 81 far 0 98 0 - 8.0-11.4 HZ3 TRP 42 - HA GLN 81 far 0 63 0 - 8.9-11.6 Violated in 0 structures by 0.00 A. Peak 10661 from cnoeabs.peaks (7.23, 3.86, 57.93 ppm; 4.70 A): 2 out of 3 assignments used, quality = 0.97: HZ3 TRP 80 + HA GLN 81 OK 94 99 100 95 2.9-4.9 2.5/10659=53, ~11291=31...(12) HD21 ASN 85 + HA GLN 81 OK 43 96 65 70 4.9-6.6 10014/4.8=47...(3) HZ PHE 79 - HA GLN 81 far 0 88 0 - 9.4-11.2 Violated in 2 structures by 0.00 A. Peak 10662 from cnoeabs.peaks (1.33, 0.63, 25.54 ppm; 5.98 A): 1 out of 3 assignments used, quality = 0.80: HB2 LYS 13 + QD2 LEU 12 OK 80 85 100 93 6.1-6.5 4.0/6116=83, 8794/2.1=24...(6) QB ALA 93 - QD2 LEU 12 far 5 91 5 - 7.4-13.4 HB3 LYS 98 - QD2 LEU 12 far 0 88 0 - 8.7-10.1 Violated in 20 structures by 0.24 A. Peak 10663 from cnoeabs.peaks (8.07, 3.81, 57.36 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.94: H ASN 87 + HA LYS 84 OK 94 95 100 99 4.0-4.3 10051=91, 2.9/10052=57...(8) H LYS 88 - HA LYS 84 poor 15 77 20 - 5.2-6.0 Violated in 20 structures by 0.21 A. Peak 10664 from cnoeabs.peaks (7.55, 3.81, 57.36 ppm; 4.79 A): 2 out of 3 assignments used, quality = 1.00: H GLN 86 + HA LYS 84 OK 99 99 100 100 4.3-4.8 10020=98, 7504/10051=76...(6) H LEU 83 + HA LYS 84 OK 69 81 100 86 5.2-5.4 10560/2.9=37, 7055=31...(9) HD22 ASN 87 - HA LYS 84 far 0 100 0 - 6.8-8.0 Violated in 0 structures by 0.00 A. Peak 10665 from cnoeabs.peaks (6.89, 1.21, 27.31 ppm; 5.37 A): 2 out of 4 assignments used, quality = 0.99: HH2 TRP 80 + HD2 LYS 84 OK 91 92 100 99 2.2-5.3 ~11007=60, 10906/3.0=57...(11) HH2 TRP 80 + HG2 LYS 84 OK 86 99 100 87 2.4-5.8 10906/3.8=52...(8) H LEU 17 - HD2 LYS 84 far 0 60 0 - 7.8-11.3 H LEU 17 - HG2 LYS 84 far 0 68 0 - 8.4-12.6 Violated in 0 structures by 0.00 A. Peak 10666 from cnoeabs.peaks (6.80, 1.21, 27.31 ppm; 5.38 A): 2 out of 8 assignments used, quality = 0.98: HZ2 TRP 80 + HD2 LYS 84 OK 88 92 100 96 2.8-6.4 10517/3.0=48...(7) HZ2 TRP 80 + HG2 LYS 84 OK 85 99 100 86 3.7-6.5 10517/3.8=43...(6) HD1 TRP 42 - HD2 LYS 84 far 7 70 10 - 6.7-10.4 HD21 ASN 87 - HD2 LYS 84 far 0 80 0 - 7.3-11.7 HD21 ASN 87 - HG2 LYS 84 far 0 88 0 - 7.5-11.0 HE21 GLN 86 - HG2 LYS 84 far 0 63 0 - 7.8-10.6 HD1 TRP 42 - HG2 LYS 84 far 0 79 0 - 8.3-11.1 HE21 GLN 86 - HD2 LYS 84 far 0 56 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 10668 from cnoeabs.peaks (1.51, 2.27, 29.86 ppm; 4.31 A): 2 out of 9 assignments used, quality = 1.00: HD2 LYS 88 + HB2 GLN 86 OK 100 100 100 100 2.1-4.8 3.0/10037=59...(28) HD3 LYS 88 + HB2 GLN 86 OK 100 100 100 100 3.3-5.0 3.0/10037=59...(29) QB ALA 73 - HB2 GLU 75 far 0 82 0 - 6.0-7.4 QB ALA 73 - HB3 GLU 75 far 0 82 0 - 6.0-7.3 HB3 LYS 84 - HB2 GLN 86 far 0 100 0 - 7.1-9.1 HB3 LYS 84 - HB2 GLN 19 far 0 100 0 - 7.8-12.3 HG LEU 12 - HB2 GLU 75 far 0 80 0 - 8.3-10.7 HG2 PRO 43 - HB2 GLN 19 far 0 67 0 - 8.5-9.9 HG LEU 12 - HB3 GLU 75 far 0 80 0 - 8.6-10.8 Violated in 0 structures by 0.00 A. Peak 10669 from cnoeabs.peaks (1.52, 1.83, 29.86 ppm; 3.82 A): 3 out of 6 assignments used, quality = 1.00: HD2 LYS 88 + HB3 GLN 86 OK 100 100 100 100 2.3-4.8 3.0/10086=50, 10088=50...(28) HD3 LYS 88 + HB3 GLN 86 OK 100 100 100 100 2.7-4.8 3.0/10086=50, 10088=50...(28) HB3 LEU 83 + HB3 GLN 86 OK 56 61 95 97 3.4-5.6 3.1/10566=49...(18) HB3 LEU 109 - HB3 GLU 110 poor 19 64 80 37 3.6-6.4 4.2/3057=36, 3011/4.7=2 HG LEU 109 - HB3 GLU 110 far 5 94 5 - 5.2-7.5 HB3 LYS 84 - HB3 GLN 86 far 0 100 0 - 6.9-8.6 Violated in 0 structures by 0.00 A. Peak 10670 from cnoeabs.peaks (1.19, 1.83, 29.86 ppm; 5.17 A): 1 out of 6 assignments used, quality = 0.99: HG2 LYS 88 + HB3 GLN 86 OK 99 99 100 100 1.8-3.0 1.8/10086=95...(25) HB3 LEU 15 - HB3 GLU 110 far 3 62 5 - 5.4-21.3 HG2 LYS 84 - HB3 GLN 86 far 0 94 0 - 6.9-10.1 HD2 LYS 84 - HB3 GLN 86 far 0 98 0 - 8.7-12.0 QD1 LEU 36 - HB3 GLU 110 far 0 60 0 - 9.3-27.6 HG3 LYS 13 - HB3 GLU 110 far 0 58 0 - 9.9-24.5 Violated in 0 structures by 0.00 A. Peak 10671 from cnoeabs.peaks (1.51, 2.29, 34.08 ppm; 4.62 A): 4 out of 16 assignments used, quality = 0.99: HD3 LYS 88 + HG2 GLN 86 OK 85 100 85 100 4.6-6.7 10088/3.0=40, ~10086=37...(26) QB ALA 73 + HG2 GLN 72 OK 68 72 95 100 3.7-6.3 ~7031=51, ~2320=51...(23) HG LEU 12 + HG2 GLN 72 OK 66 70 95 100 4.0-7.2 ~9881=60, 2.1/8775=58...(24) HD2 LYS 88 + HG2 GLN 86 OK 65 100 65 100 3.6-7.0 10088/3.0=40, ~10086=37...(26) HD2 LYS 88 - HG2 GLN 89 far 9 58 15 - 4.8-8.4 HD3 LYS 88 - HG2 GLN 89 far 9 58 15 - 5.9-7.9 HB3 LYS 84 - HG2 GLN 89 far 3 58 5 - 5.5-13.7 HD3 LYS 88 - HG2 GLN 96 far 0 86 0 - 7.1-18.9 HB3 LYS 84 - HG2 GLN 86 far 0 100 0 - 7.4-8.9 HD3 LYS 13 - HG2 GLN 72 far 0 40 0 - 7.8-11.8 HD3 LYS 13 - HG2 GLN 96 far 0 49 0 - 7.9-19.2 HB3 LEU 51 - HG2 GLN 72 far 0 49 0 - 8.0-11.7 HD2 LYS 13 - HG2 GLN 96 far 0 49 0 - 8.2-18.9 HD2 LYS 88 - HG2 GLN 96 far 0 86 0 - 8.6-18.6 HD2 LYS 13 - HG2 GLN 72 far 0 40 0 - 9.2-13.1 HG LEU 12 - HG2 GLN 96 far 0 82 0 - 9.7-17.0 Violated in 0 structures by 0.00 A. Peak 10672 from cnoeabs.peaks (4.47, 4.28, 53.92 ppm; 4.06 A): 1 out of 3 assignments used, quality = 0.83: HA LYS 88 + HA ASN 87 OK 83 85 100 97 4.5-4.9 3.0/3376=81, ~7549=32...(7) HA GLN 89 - HA ASN 87 far 8 77 10 - 5.2-7.3 HA GLN 19 - HA ASN 87 far 0 88 0 - 6.8-12.1 Violated in 20 structures by 0.74 A. Peak 10673 from cnoeabs.peaks (4.46, 1.52, 28.76 ppm; 4.01 A): 2 out of 4 assignments used, quality = 0.91: HA LYS 88 + HD2 LYS 88 OK 69 70 100 100 2.6-5.5 3395/3.0=48, 3396/3.0=47...(40) HA LYS 88 + HD3 LYS 88 OK 69 70 100 100 3.0-4.7 3395/3.0=48, 3396/3.0=47...(40) HA GLN 89 - HD3 LYS 88 far 3 59 5 - 5.0-8.0 HA GLN 89 - HD2 LYS 88 far 0 59 0 - 5.7-8.2 Violated in 12 structures by 0.07 A. Peak 10676 from cnoeabs.peaks (6.74, 1.52, 28.76 ppm; 5.19 A): 2 out of 4 assignments used, quality = 0.99: HE21 GLN 86 + HD2 LYS 88 OK 89 90 100 99 2.6-6.4 10583/10085=38...(15) HE21 GLN 86 + HD3 LYS 88 OK 89 90 100 99 2.6-6.2 1.7/10047=37...(15) HE21 GLN 89 - HD2 LYS 88 far 10 100 10 - 5.9-10.6 HE21 GLN 89 - HD3 LYS 88 far 0 100 0 - 6.9-10.7 Violated in 5 structures by 0.06 A. Peak 10678 from cnoeabs.peaks (7.28, 2.88, 41.89 ppm; 4.43 A): 3 out of 15 assignments used, quality = 0.99: HE22 GLN 86 + HE3 LYS 88 OK 88 99 95 93 4.7-6.0 1.7/10029=37, ~10029=28...(11) HE22 GLN 86 + HE2 LYS 88 OK 86 99 90 96 3.9-6.4 4.6/10083=37...(12) HH2 TRP 60 + HE2 LYS 58 OK 36 48 75 100 2.9-7.0 9587/8243=49, ~9576=41...(18) QE PHE 79 - HE3 LYS 88 poor 19 85 90 25 4.4-6.2 10587/10084=15...(4) QE PHE 10 - HE2 LYS 58 poor 19 39 75 65 3.7-7.0 10879/8243=23...(11) QE PHE 79 - HE2 LYS 88 poor 11 85 60 21 3.4-7.1 10587/10084=15...(3) HZ PHE 79 - HE3 LYS 88 lone 7 73 90 10 3.8-6.2 10587/10084=7, 10695/10067=2 HZ PHE 79 - HE2 LYS 88 lone 5 73 70 11 3.1-7.3 10587/10084=7, 10695/10067=2 HZ PHE 10 - HE2 LYS 58 far 4 29 15 - 5.3-8.8 HE3 TRP 60 - HE2 LYS 58 far 0 52 0 - 6.1-9.1 QE PHE 104 - HE3 LYS 88 far 0 77 0 - 8.4-13.5 HE3 TRP 80 - HE2 LYS 88 far 0 92 0 - 8.8-14.2 QD PHE 99 - HE3 LYS 88 far 0 91 0 - 9.1-11.8 QD PHE 99 - HE2 LYS 88 far 0 92 0 - 9.3-12.6 QE PHE 104 - HE2 LYS 88 far 0 77 0 - 9.7-14.0 Violated in 3 structures by 0.02 A. Peak 10679 from cnoeabs.peaks (7.53, 1.32, 24.94 ppm; 4.83 A): 2 out of 4 assignments used, quality = 0.73: H GLN 86 + HG3 LYS 88 OK 58 71 85 96 4.6-6.4 4.0/10086=64...(9) H LEU 83 + HG3 LYS 88 OK 34 100 35 98 5.0-7.5 4.7/10075=60, ~10063=40...(14) HD22 ASN 87 - HG3 LYS 88 far 0 90 0 - 6.7-9.0 H ALA 95 - HG3 LYS 88 far 0 99 0 - 7.3-14.4 Violated in 12 structures by 0.60 A. Peak 10681 from cnoeabs.peaks (3.46, 0.66, 13.00 ppm; 4.21 A): 1 out of 3 assignments used, quality = 0.56: HA ALA 95 + QD1 ILE 90 OK 56 93 60 100 2.0-9.8 8522=93, 2.1/10124=80...(16) HB3 TRP 80 - QD1 ILE 90 far 5 94 5 - 5.2-14.2 HA ARG 66 - QD1 ILE 28 far 0 64 0 - 7.6-9.8 Violated in 10 structures by 1.61 A. Peak 10682 from cnoeabs.peaks (1.44, 1.99, 40.47 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.46: HG LEU 70 + HB3 LEU 70 OK 46 46 100 100 2.4-2.6 2.9=100 QB ALA 47 - HB3 LEU 70 far 0 46 0 - 9.1-9.9 HB ILE 77 - HB3 LEU 70 far 0 39 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 10683 from cnoeabs.peaks (0.84, 2.14, 29.33 ppm; 3.87 A): 2 out of 12 assignments used, quality = 0.96: QD1 LEU 51 + HB3 GLU 54 OK 93 98 100 95 2.7-5.3 8344/1649=56...(11) QG2 VAL 25 + HB3 GLU 54 OK 47 100 60 78 3.3-5.9 2.1/9475=28...(11) QG1 VAL 103 - HB3 GLU 94 far 0 77 0 - 6.1-14.1 HD2 LYS 98 - HB3 GLU 94 far 0 83 0 - 6.2-11.4 HD2 LYS 98 - HG12 ILE 90 far 0 87 0 - 6.5-15.5 QD1 LEU 12 - HB3 GLU 54 far 0 100 0 - 7.2-8.2 QD2 LEU 17 - HG12 ILE 90 far 0 99 0 - 7.3-13.5 QG2 VAL 102 - HG12 ILE 90 far 0 98 0 - 8.0-15.4 QG2 ILE 11 - HB3 GLU 94 far 0 95 0 - 8.8-15.8 QG2 VAL 102 - HB3 GLU 94 far 0 95 0 - 9.2-12.1 QD1 LEU 17 - HG12 ILE 90 far 0 98 0 - 9.4-14.7 QG1 VAL 103 - HG12 ILE 90 far 0 81 0 - 9.7-18.1 Violated in 10 structures by 0.19 A. Peak 10684 from cnoeabs.peaks (0.84, 1.96, 29.33 ppm; 3.44 A): 4 out of 36 assignments used, quality = 0.98: QG2 VAL 102 + HB3 GLU 101 OK 91 99 100 92 2.7-4.4 7279/2856=34...(16) QG2 VAL 102 + HB2 GLN 72 OK 58 67 100 87 1.9-2.9 9863/1.8=37, 9861/3.0=26...(15) QD1 LEU 51 + HB2 GLU 54 OK 38 91 45 93 3.2-6.6 8344/1648=43...(13) QD1 ILE 67 + HB3 GLU 63 OK 33 62 55 98 3.0-5.2 10469/1.8=39...(22) QG2 VAL 25 - HB2 GLU 54 far 15 99 15 - 3.3-6.1 QD1 LEU 12 - HB2 GLN 72 far 10 64 15 - 4.8-5.9 QG2 ILE 11 - HB3 GLU 101 far 5 94 5 - 3.3-6.5 HD2 LYS 98 - HG13 ILE 90 far 0 74 0 - 5.6-16.4 HD2 LYS 98 - HB2 GLU 94 far 0 56 0 - 5.9-11.7 QG2 ILE 11 - HB2 GLN 72 far 0 61 0 - 6.0-7.3 QG2 ILE 23 - HB2 GLN 72 far 0 40 0 - 6.4-8.2 QG1 VAL 103 - HB2 GLU 94 far 0 49 0 - 6.7-14.2 QD1 LEU 12 - HB3 GLU 101 far 0 97 0 - 6.7-7.7 QG2 VAL 25 - HB2 GLN 72 far 0 64 0 - 6.7-9.9 QG1 VAL 103 - HB3 GLU 101 far 0 65 0 - 6.8-8.9 QG1 VAL 103 - HB2 GLN 72 far 0 38 0 - 6.9-9.2 QG2 VAL 102 - HG13 ILE 90 far 0 100 0 - 7.2-15.7 QD2 LEU 17 - HG13 ILE 90 far 0 99 0 - 7.3-14.5 QG1 VAL 6 - HB3 GLU 63 far 0 96 0 - 7.4-13.8 QD1 LEU 12 - HB2 GLU 54 far 0 99 0 - 7.6-8.7 QG2 VAL 25 - HB3 GLU 101 far 0 96 0 - 7.7-10.8 QD1 LEU 51 - HB2 GLN 72 far 0 55 0 - 8.0-9.5 QG2 ILE 23 - HB3 GLU 101 far 0 68 0 - 8.4-10.4 QG2 VAL 6 - HB3 GLU 63 far 0 97 0 - 8.4-15.0 HD2 LYS 98 - HB3 GLU 101 far 0 72 0 - 9.1-12.8 QD1 LEU 17 - HG13 ILE 90 far 0 100 0 - 9.2-15.8 HD2 LYS 98 - HB2 GLN 72 far 0 43 0 - 9.4-11.1 QD1 ILE 67 - HB2 GLU 54 far 0 68 0 - 9.5-12.0 QG2 ILE 23 - HG13 ILE 90 far 0 71 0 - 9.5-16.3 QD1 ILE 67 - HB2 GLN 72 far 0 38 0 - 9.6-11.3 HB2 LYS 84 - HG13 ILE 90 far 0 100 0 - 9.6-16.5 QD1 LEU 51 - HB3 GLU 101 far 0 88 0 - 9.7-11.2 QG2 VAL 102 - HB2 GLU 94 far 0 83 0 - 9.7-12.0 QG2 ILE 11 - HB2 GLU 94 far 0 76 0 - 9.9-15.8 QG2 ILE 23 - HB2 GLU 54 far 0 71 0 - 9.9-11.1 QG1 VAL 103 - HG13 ILE 90 far 0 67 0 - 10.0-18.0 Violated in 0 structures by 0.00 A. Peak 10685 from cnoeabs.peaks (7.30, 0.66, 13.00 ppm; 3.54 A): 1 out of 9 assignments used, quality = 0.24: QE PHE 79 + QD1 ILE 90 OK 24 100 40 60 2.0-10.3 9484/2.1=24, 10509=22...(6) QE PHE 104 - QD1 ILE 90 poor 20 98 20 - 3.8-9.2 QD PHE 99 - QD1 ILE 90 far 15 100 15 - 3.7-12.2 HE3 TRP 80 - QD1 ILE 90 far 5 100 5 - 4.2-15.5 HE22 GLN 86 - QD1 ILE 90 far 0 82 0 - 5.8-11.6 HZ PHE 10 - QD1 ILE 28 far 0 53 0 - 6.7-8.8 H ASN 20 - QD1 ILE 90 far 0 98 0 - 7.7-15.0 HE3 TRP 60 - QD1 ILE 28 far 0 64 0 - 8.3-11.0 QE PHE 104 - QD1 ILE 28 far 0 60 0 - 9.6-11.5 Violated in 16 structures by 2.72 A. Peak 10686 from cnoeabs.peaks (7.48, 0.66, 13.00 ppm; 4.35 A): 1 out of 4 assignments used, quality = 0.35: HZ2 TRP 16 + QD1 ILE 90 OK 35 100 55 63 2.8-11.0 10934/10124=35, 10987=32...(4) HZ3 TRP 16 - QD1 ILE 90 far 7 65 10 - 3.5-11.8 H VAL 25 - QD1 ILE 28 far 0 44 0 - 8.1-9.8 HZ2 TRP 60 - QD1 ILE 28 far 0 57 0 - 8.3-11.4 Violated in 16 structures by 1.68 A. Peak 10687 from cnoeabs.peaks (7.66, 0.66, 13.00 ppm; 5.05 A): 2 out of 10 assignments used, quality = 0.90: H GLU 94 + QD1 ILE 90 OK 84 99 85 100 1.9-8.8 10108=99, 2609/10115=81...(9) QD PHE 79 + QD1 ILE 90 OK 33 73 45 100 2.6-10.9 2.2/10685=98, ~9484=39...(10) HE3 TRP 16 - QD1 ILE 90 poor 16 84 30 65 5.1-10.7 5.0/10686=54...(4) HE22 GLN 96 - QD1 ILE 90 far 10 97 10 - 4.4-13.0 H LYS 84 - QD1 ILE 90 far 5 100 5 - 5.4-12.3 HE21 GLN 19 - QD1 ILE 90 far 4 88 5 - 6.1-16.7 H VAL 69 - QD1 ILE 28 far 0 44 0 - 7.6-8.9 HD21 ASN 20 - QD1 ILE 90 far 0 92 0 - 9.2-16.8 HD21 ASN 108 - QD1 ILE 28 far 0 60 0 - 9.3-20.9 HE22 GLN 96 - QD1 ILE 28 far 0 59 0 - 9.4-18.3 Violated in 5 structures by 0.40 A. Peak 10689 from cnoeabs.peaks (2.19, 4.01, 54.67 ppm; 4.23 A): 3 out of 4 assignments used, quality = 1.00: HG3 GLN 96 + HA ALA 93 OK 98 99 100 99 2.5-3.2 3.0/2583=70, 3.0/2582=62...(11) HG2 GLU 63 + HA ALA 64 OK 46 46 100 100 3.2-4.2 8400/2.1=74, 6833/3.0=38...(26) HG3 GLU 63 + HA ALA 64 OK 46 46 100 100 4.5-5.1 ~8400=55, 6833/3.0=38...(27) HB VAL 102 - HA ALA 93 far 0 100 0 - 8.7-13.3 Violated in 0 structures by 0.00 A. Peak 10695 from cnoeabs.peaks (7.27, 3.69, 57.82 ppm; 4.73 A): 3 out of 5 assignments used, quality = 1.00: HE22 GLN 86 + HA LEU 83 OK 100 100 100 100 1.9-2.1 10030=100, 1.7/10138=81...(18) QE PHE 79 + HA LEU 83 OK 45 69 80 82 5.1-6.6 10587/10579=32...(12) HZ PHE 79 + HA LEU 83 OK 21 88 50 49 5.5-7.4 3.8/5669=20...(6) HE3 TRP 80 - HA LEU 83 far 12 79 15 - 5.9-9.0 QE PHE 104 - HA LEU 83 far 0 59 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 10696 from cnoeabs.peaks (7.18, 3.70, 57.28 ppm; 4.82 A): 1 out of 4 assignments used, quality = 0.85: QD PHE 104 + HA GLN 96 OK 85 100 90 94 2.4-9.2 10964/4.2=49...(8) HD1 TRP 16 - HA GLN 96 far 9 85 10 - 5.6-13.7 HE21 GLN 27 - HA LEU 55 far 0 88 0 - 7.3-10.6 HD1 TRP 60 - HA LEU 55 far 0 81 0 - 7.5-8.7 Violated in 2 structures by 0.30 A. Peak 10699 from cnoeabs.peaks (7.28, 0.47, 23.77 ppm; 4.46 A): 4 out of 12 assignments used, quality = 1.00: QD PHE 99 + HG3 LYS 98 OK 95 95 100 100 3.6-5.5 10731/3.0=60, 10915=50...(23) H PHE 99 + HG3 LYS 98 OK 81 82 100 99 3.9-5.8 4.8=79, 10142/4.9=43...(12) QE PHE 79 + HG3 LYS 98 OK 79 90 100 88 2.0-5.6 10148/3.0=39...(10) HZ PHE 79 + HG3 LYS 98 OK 49 68 95 77 2.7-6.2 ~10148=25, ~10147=15...(11) QE PHE 104 - HG3 LYS 98 far 4 82 5 - 5.6-7.6 QE PHE 104 - QD2 LEU 15 far 1 26 5 - 5.7-9.9 H ASN 20 - QD2 LEU 15 far 0 26 0 - 7.4-10.0 HE22 GLN 86 - HG3 LYS 98 far 0 98 0 - 7.8-10.7 HE3 TRP 80 - QD2 LEU 15 far 0 33 0 - 9.2-12.1 QD PHE 99 - QD2 LEU 15 far 0 33 0 - 9.5-11.4 HE3 TRP 80 - HG3 LYS 98 far 0 95 0 - 9.9-14.5 QE PHE 79 - QD2 LEU 15 far 0 30 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 10700 from cnoeabs.peaks (7.69, 1.11, 27.70 ppm; 5.19 A): 2 out of 4 assignments used, quality = 0.99: QD PHE 79 + HD3 LYS 98 OK 99 100 100 99 3.5-5.6 2.2/10148=55...(21) H VAL 69 + HG3 ARG 66 OK 48 55 95 91 5.7-6.8 6921/3.8=73...(7) HE3 TRP 16 - HD3 LYS 98 far 0 100 0 - 8.6-12.6 H LEU 51 - HG3 ARG 66 far 0 53 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 10701 from cnoeabs.peaks (7.68, 2.44, 41.65 ppm; 4.76 A): 3 out of 9 assignments used, quality = 0.99: QD PHE 79 + HE2 LYS 98 OK 91 100 100 91 3.4-5.9 10700/3.0=39, ~10148=28...(15) QD PHE 79 + HE3 LYS 98 OK 88 100 95 93 2.7-6.3 10700/3.0=39, ~10148=28...(16) H VAL 69 + HB2 ASP 65 OK 26 70 70 54 5.9-6.5 6920/3.0=45...(3) HE3 TRP 16 - HE2 LYS 98 far 0 100 0 - 7.0-13.6 HE3 TRP 16 - HE3 LYS 98 far 0 100 0 - 7.9-12.9 H LYS 84 - HE2 LYS 98 far 0 87 0 - 8.7-13.5 H LYS 84 - HE3 LYS 98 far 0 87 0 - 8.8-13.2 H GLU 94 - HE2 LYS 98 far 0 65 0 - 8.9-12.2 H GLU 94 - HE3 LYS 98 far 0 65 0 - 9.4-13.0 Violated in 0 structures by 0.00 A. Peak 10704 from cnoeabs.peaks (3.49, 6.93, 128.33 ppm; 5.29 A): 1 out of 3 assignments used, quality = 0.84: HA VAL 76 + HZ PHE 99 OK 84 84 100 100 2.0-4.0 3.2/10984=86...(16) HB3 TRP 80 - HZ PHE 99 far 14 91 15 - 4.7-9.3 HA ALA 95 - HZ PHE 99 far 0 92 0 - 7.2-15.2 Violated in 0 structures by 0.00 A. Peak 10705 from cnoeabs.peaks (0.91, 6.93, 128.33 ppm; 6.00 A): 2 out of 3 assignments used, quality = 0.79: QG1 VAL 76 + HZ PHE 99 OK 73 73 100 100 2.1-5.4 2.1/10984=100...(18) QG1 VAL 14 + HZ PHE 99 OK 22 59 65 56 4.6-8.2 11228/3.8=21...(5) QG2 VAL 103 - HZ PHE 99 far 0 97 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 10707 from cnoeabs.peaks (3.10, 3.63, 49.86 ppm; 4.34 A): 1 out of 2 assignments used, quality = 0.98: HB3 PHE 99 + HD3 PRO 100 OK 98 98 100 100 2.0-5.0 3.0/2778=85...(18) HB3 ASN 71 - HD3 PRO 100 far 0 100 0 - 8.7-14.0 Violated in 19 structures by 0.57 A. Peak 10708 from cnoeabs.peaks (6.94, 2.28, 36.59 ppm; 4.88 A): 2 out of 4 assignments used, quality = 0.55: HE21 GLN 72 + HG2 GLU 101 OK 35 98 95 37 4.4-7.0 ~10972=15...(4) HE21 GLN 72 + HG3 GLU 101 OK 31 98 85 38 3.8-6.9 ~10972=15...(4) HZ PHE 99 - HG3 GLU 101 far 5 98 5 - 5.5-11.0 HZ PHE 99 - HG2 GLU 101 far 0 98 0 - 7.2-11.7 Violated in 12 structures by 0.24 A. Peak 10709 from cnoeabs.peaks (5.25, 4.25, 61.29 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: HA THR 33 + HA ILE 28 OK 100 100 100 100 1.8-2.1 8223=67, 941/8221=61...(17) HA PHE 104 - HA VAL 102 far 0 81 0 - 6.2-7.2 Violated in 0 structures by 0.00 A. Peak 10710 from cnoeabs.peaks (0.94, 0.23, 22.37 ppm; 3.98 A): 2 out of 6 assignments used, quality = 1.00: QG1 VAL 76 + QG1 VAL 102 OK 100 100 100 100 2.2-2.9 2.1/8505=98, ~10211=54...(18) QG1 VAL 14 + QG1 VAL 102 OK 100 100 100 100 3.2-3.8 2.1/8095=90, 10853=70...(18) QG1 VAL 25 - QG1 VAL 102 far 0 71 0 - 6.0-7.7 HB2 LEU 15 - QG1 VAL 102 far 0 96 0 - 7.2-7.9 QG2 THR 74 - QG1 VAL 102 far 0 92 0 - 8.0-8.5 HG13 ILE 28 - QG1 VAL 102 far 0 98 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 10711 from cnoeabs.peaks (3.80, 0.84, 22.84 ppm; 4.13 A): 1 out of 13 assignments used, quality = 0.95: HA ALA 73 + QG2 VAL 102 OK 95 96 100 99 3.2-4.4 8078/10212=71...(18) HB3 TRP 16 - QD2 LEU 17 far 11 74 15 - 4.7-6.7 HB3 SER 105 - QD2 LEU 17 far 0 76 0 - 6.1-8.2 HB2 PHE 79 - QG2 VAL 102 far 0 100 0 - 6.3-7.4 HB2 SER 105 - QD2 LEU 17 far 0 77 0 - 6.6-8.8 HA LYS 98 - QG2 VAL 102 far 0 96 0 - 7.0-8.0 HA3 GLY 97 - QG2 VAL 102 far 0 81 0 - 8.7-9.9 HA TRP 80 - QG2 VAL 102 far 0 85 0 - 8.8-9.6 HA ARG 44 - QD2 LEU 17 far 0 63 0 - 9.0-12.0 HB3 TRP 16 - QG2 VAL 102 far 0 94 0 - 9.0-11.4 HB3 SER 105 - QG2 VAL 102 far 0 96 0 - 9.2-10.8 HB2 SER 105 - QG2 VAL 102 far 0 96 0 - 9.4-11.2 HA TRP 80 - QD2 LEU 17 far 0 66 0 - 9.7-11.1 Violated in 3 structures by 0.03 A. Peak 10712 from cnoeabs.peaks (3.03, 0.84, 22.84 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.97: HB2 PHE 99 + QG2 VAL 102 OK 97 97 100 100 3.3-4.0 1.8/10216=85...(17) HB3 PHE 41 - QD2 LEU 17 far 4 83 5 - 4.9-9.2 HB3 ASN 68 - QG2 VAL 102 far 0 75 0 - 7.0-9.3 HB2 ASN 68 - QG2 VAL 102 far 0 75 0 - 7.5-9.2 Violated in 1 structures by 0.00 A. Peak 10713 from cnoeabs.peaks (1.48, 1.87, 32.73 ppm; 4.12 A): 2 out of 4 assignments used, quality = 1.00: HD2 LYS 13 + HB VAL 103 OK 100 100 100 100 2.0-4.3 8798=50, 1.8/8798=42...(24) HD3 LYS 13 + HB VAL 103 OK 100 100 100 100 2.3-5.2 8798=50, 1.8/8798=42...(24) HB2 LEU 109 - HB VAL 103 far 0 100 0 - 8.3-19.4 HB2 LEU 36 - HB VAL 103 far 0 90 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 10714 from cnoeabs.peaks (1.60, 1.87, 32.73 ppm; 4.63 A): 2 out of 2 assignments used, quality = 1.00: HB3 LYS 13 + HB VAL 103 OK 100 100 100 100 3.4-5.4 3.0/10228=72...(17) HB ILE 11 + HB VAL 103 OK 67 68 100 99 3.4-4.7 3.2/10311=63...(20) Violated in 0 structures by 0.00 A. Peak 10715 from cnoeabs.peaks (1.13, 0.87, 20.65 ppm; 3.24 A): 5 out of 22 assignments used, quality = 0.99: HG2 LYS 13 + QG1 VAL 103 OK 90 91 100 99 1.9-4.6 8538=32, 3.9/8806=27...(30) HG3 LYS 13 + QG1 VAL 103 OK 67 91 75 98 1.9-5.8 3.9/8806=27, 3.9/8801=27...(29) QG2 THR 5 + QG1 VAL 6 OK 59 79 90 82 3.4-5.6 34/8660=50, 8666/3.2=19...(7) HG2 LYS 13 + QG2 VAL 103 OK 50 52 100 96 1.9-4.5 8538=23, 8539/2.1=23...(29) HG3 LYS 13 + QG2 VAL 103 OK 27 52 55 96 3.3-5.7 8539/2.1=21, 1.8/8538=19...(26) QG2 THR 5 - QG2 VAL 6 far 3 69 5 - 4.4-6.2 HB VAL 14 - QG2 VAL 103 far 0 63 0 - 5.1-7.5 HB VAL 14 - QG1 VAL 103 far 0 100 0 - 5.3-7.2 QD1 LEU 36 - QG2 VAL 6 far 0 57 0 - 6.5-9.5 QD1 LEU 36 - QG1 VAL 6 far 0 66 0 - 6.8-9.5 QD1 LEU 36 - QG1 VAL 103 far 0 90 0 - 7.7-10.0 HG LEU 51 - QG1 VAL 103 far 0 95 0 - 7.7-12.5 HG3 ARG 66 - QG1 VAL 6 far 0 80 0 - 7.8-14.9 HG LEU 51 - QG2 VAL 103 far 0 56 0 - 7.9-11.8 QD1 LEU 36 - QG2 VAL 103 far 0 51 0 - 8.1-9.4 HB2 LEU 51 - QG2 VAL 103 far 0 49 0 - 8.4-12.7 HG3 ARG 66 - QG2 VAL 6 far 0 70 0 - 8.4-15.2 HB2 LEU 51 - QG1 VAL 103 far 0 87 0 - 9.0-12.5 HD3 LYS 98 - QG2 VAL 103 far 0 58 0 - 9.1-13.2 HB2 LYS 98 - QG1 VAL 103 far 0 93 0 - 9.4-12.0 HD3 LYS 98 - QG1 VAL 103 far 0 97 0 - 9.6-13.5 HB2 LYS 98 - QG2 VAL 103 far 0 54 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 10716 from cnoeabs.peaks (1.29, 0.87, 20.65 ppm; 4.03 A): 2 out of 16 assignments used, quality = 0.79: HB2 LYS 13 + QG1 VAL 103 OK 70 93 75 100 3.7-6.5 1.8/8796=43...(25) HB2 LYS 13 + QG2 VAL 103 OK 32 54 60 99 3.9-6.5 ~10228=34, 1.8/8796=33...(24) HG12 ILE 28 - QG2 VAL 103 far 3 54 5 - 5.5-7.5 HG12 ILE 28 - QG1 VAL 103 far 0 93 0 - 5.9-8.4 HB ILE 61 - QG1 VAL 6 far 0 73 0 - 6.3-10.8 QB ALA 93 - QG1 VAL 103 far 0 88 0 - 6.5-11.6 HB ILE 61 - QG2 VAL 6 far 0 63 0 - 6.8-11.7 QB ALA 93 - QG2 VAL 103 far 0 50 0 - 7.2-12.4 HG12 ILE 28 - QG2 VAL 6 far 0 60 0 - 7.5-10.7 HG12 ILE 28 - QG1 VAL 6 far 0 70 0 - 8.2-10.8 HG2 ARG 66 - QG2 VAL 6 far 0 70 0 - 8.5-14.3 HG2 ARG 66 - QG1 VAL 6 far 0 80 0 - 8.5-13.9 HB3 LYS 98 - QG2 VAL 103 far 0 52 0 - 8.7-10.9 HB3 LYS 98 - QG1 VAL 103 far 0 91 0 - 8.7-11.0 HG2 LYS 58 - QG1 VAL 6 far 0 78 0 - 8.8-13.1 HG2 LYS 58 - QG2 VAL 6 far 0 68 0 - 9.1-13.9 Violated in 11 structures by 0.20 A. Peak 10717 from cnoeabs.peaks (1.47, 0.87, 20.65 ppm; 3.51 A): 4 out of 15 assignments used, quality = 1.00: HD3 LYS 13 + QG1 VAL 103 OK 89 100 90 99 2.0-5.9 3.0/8806=42, 3.0/8801=41...(28) HD2 LYS 13 + QG1 VAL 103 OK 84 100 85 99 1.9-5.2 3.0/8806=42, 3.0/8801=41...(27) HD2 LYS 13 + QG2 VAL 103 OK 62 63 100 98 2.9-5.0 8798/2.1=30, ~8806=24...(26) HD3 LYS 13 + QG2 VAL 103 OK 46 63 75 98 2.0-5.4 8798/2.1=30, ~8806=24...(26) HB2 LEU 109 - QG1 VAL 103 far 0 100 0 - 5.0-16.9 HB2 LEU 109 - QG2 VAL 103 far 0 63 0 - 6.2-17.7 HB2 LEU 36 - QG1 VAL 103 far 0 97 0 - 6.7-9.6 HB2 LEU 36 - QG2 VAL 103 far 0 58 0 - 7.3-8.9 HG3 LYS 58 - QG1 VAL 6 far 0 79 0 - 7.6-12.0 HG3 LYS 58 - QG2 VAL 6 far 0 69 0 - 7.8-13.1 HB2 LEU 36 - QG2 VAL 6 far 0 65 0 - 8.8-12.2 HB3 LEU 51 - QG1 VAL 103 far 0 98 0 - 8.9-12.4 HB2 LEU 36 - QG1 VAL 6 far 0 74 0 - 9.5-13.3 HB3 LEU 51 - QG2 VAL 103 far 0 60 0 - 9.5-11.9 QB ALA 57 - QG1 VAL 6 far 0 53 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 10718 from cnoeabs.peaks (1.60, 0.87, 20.65 ppm; 4.36 A): 4 out of 26 assignments used, quality = 0.99: HB3 LYS 13 + QG1 VAL 103 OK 85 100 85 100 2.8-5.9 1.8/10716=58, 8796=57...(24) HB ILE 11 + QG1 VAL 103 OK 77 81 100 95 1.9-4.5 ~10720=34, ~10311=34...(20) HB3 LYS 13 + QG2 VAL 103 OK 54 63 85 100 3.3-6.3 8796/2.1=46, 8796=43...(23) HB ILE 11 + QG2 VAL 103 OK 41 44 100 93 1.9-3.0 ~10311=34, ~8055=30...(20) HB ILE 28 - QG2 VAL 6 far 3 62 5 - 5.6-9.3 QB ALA 62 - QG1 VAL 6 lone 1 59 65 3 3.0-7.6 9647/10877=2 QB ALA 62 - QG2 VAL 6 lone 1 51 60 3 3.1-8.7 9647/10877=2 HB ILE 28 - QG1 VAL 6 far 0 72 0 - 6.7-9.1 HB ILE 28 - QG2 VAL 103 far 0 56 0 - 7.4-8.9 HB ILE 28 - QG1 VAL 103 far 0 95 0 - 7.7-10.0 HD2 LYS 31 - QG2 VAL 6 far 0 58 0 - 7.8-13.0 HD2 LYS 58 - QG2 VAL 6 far 0 61 0 - 8.0-12.7 HD3 LYS 31 - QG2 VAL 6 far 0 58 0 - 8.0-14.3 HG LEU 36 - QG1 VAL 103 far 0 63 0 - 8.4-11.5 HB2 LEU 55 - QG2 VAL 6 far 0 70 0 - 8.4-15.7 HB2 LEU 55 - QG1 VAL 6 far 0 80 0 - 8.7-13.2 HG LEU 36 - QG2 VAL 103 far 0 33 0 - 8.7-10.7 HB2 ARG 66 - QG2 VAL 6 far 0 65 0 - 8.7-14.7 HB2 ARG 66 - QG1 VAL 6 far 0 74 0 - 8.8-14.3 HD2 LYS 58 - QG1 VAL 6 far 0 71 0 - 9.1-12.2 HG13 ILE 67 - QG1 VAL 6 far 0 80 0 - 9.4-15.2 HG13 ILE 77 - QG2 VAL 103 far 0 42 0 - 9.5-12.1 HG13 ILE 77 - QG1 VAL 103 far 0 77 0 - 9.5-12.6 HG13 ILE 67 - QG2 VAL 6 far 0 70 0 - 9.7-15.7 HG LEU 36 - QG2 VAL 6 far 0 37 0 - 9.7-13.3 HG LEU 36 - QG1 VAL 6 far 0 44 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 10719 from cnoeabs.peaks (1.11, 0.90, 21.00 ppm; 3.04 A): 4 out of 18 assignments used, quality = 0.87: HG2 LYS 13 + QG2 VAL 103 OK 63 68 100 93 1.9-4.5 3.9/10230=15...(30) HG2 LYS 13 + QG1 VAL 103 OK 32 36 95 94 1.9-4.6 3.9/8801=17, 8538=16...(29) HG3 LYS 13 + QG2 VAL 103 OK 31 68 50 92 3.3-5.7 3.9/10230=15, ~8539=14...(28) HG3 LYS 13 + QG1 VAL 103 OK 25 36 75 93 1.9-5.8 3.9/8801=17, 1.8/8538=17...(26) HB VAL 14 - QG2 VAL 103 far 0 99 0 - 5.1-7.5 HB VAL 14 - QG1 VAL 103 far 0 61 0 - 5.3-7.2 QD1 LEU 36 - QG1 VAL 103 far 0 34 0 - 7.7-10.0 HG LEU 51 - QG1 VAL 103 far 0 63 0 - 7.7-12.5 HG LEU 51 - QG2 VAL 103 far 0 100 0 - 7.9-11.8 QD1 LEU 36 - QG2 VAL 103 far 0 65 0 - 8.1-9.4 HB2 LEU 51 - QG2 VAL 103 far 0 99 0 - 8.4-12.7 QG2 THR 8 - QG2 VAL 103 far 0 77 0 - 8.5-9.3 QG2 THR 8 - QG1 VAL 103 far 0 42 0 - 8.9-10.6 HB2 LEU 51 - QG1 VAL 103 far 0 61 0 - 9.0-12.5 HD3 LYS 98 - QG2 VAL 103 far 0 100 0 - 9.1-13.2 HB2 LYS 98 - QG1 VAL 103 far 0 38 0 - 9.4-12.0 HD3 LYS 98 - QG1 VAL 103 far 0 64 0 - 9.6-13.5 HB2 LYS 98 - QG2 VAL 103 far 0 71 0 - 9.6-12.2 Violated in 6 structures by 0.04 A. Peak 10720 from cnoeabs.peaks (1.42, 0.90, 21.00 ppm; 3.88 A): 2 out of 8 assignments used, quality = 0.90: HG13 ILE 11 + QG2 VAL 103 OK 86 100 100 86 3.5-4.2 ~10311=36, 2.9/10722=19...(16) HG13 ILE 11 + QG1 VAL 103 OK 26 64 50 82 3.7-5.8 ~10311=36, ~8055=17...(16) HB2 LEU 36 - QG1 VAL 103 far 0 32 0 - 6.7-9.6 HB2 LEU 36 - QG2 VAL 103 far 0 61 0 - 7.3-8.9 QB ALA 47 - QG1 VAL 103 far 0 62 0 - 8.7-11.3 QB ALA 47 - QG2 VAL 103 far 0 100 0 - 8.7-11.3 HG LEU 70 - QG2 VAL 103 far 0 100 0 - 9.6-11.8 HG LEU 70 - QG1 VAL 103 far 0 62 0 - 9.8-13.2 Violated in 7 structures by 0.02 A. Peak 10721 from cnoeabs.peaks (1.48, 0.90, 21.00 ppm; 3.78 A): 4 out of 10 assignments used, quality = 1.00: HD2 LYS 13 + QG2 VAL 103 OK 99 100 100 99 2.9-5.0 8798/2.1=34...(26) HD3 LYS 13 + QG2 VAL 103 OK 84 100 85 99 2.0-5.4 8798/2.1=34...(27) HD2 LYS 13 + QG1 VAL 103 OK 63 64 100 99 1.9-5.2 3.0/8801=35, 8798/2.1=34...(27) HD3 LYS 13 + QG1 VAL 103 OK 57 64 90 99 2.0-5.9 3.0/8801=35, 8798/2.1=34...(28) HB2 LEU 109 - QG1 VAL 103 far 3 64 5 - 5.0-16.9 HB2 LEU 109 - QG2 VAL 103 far 0 100 0 - 6.2-17.7 HB2 LEU 36 - QG1 VAL 103 far 0 55 0 - 6.7-9.6 HB2 LEU 36 - QG2 VAL 103 far 0 94 0 - 7.3-8.9 HB3 LEU 51 - QG1 VAL 103 far 0 62 0 - 8.9-12.4 HB3 LEU 51 - QG2 VAL 103 far 0 99 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 10722 from cnoeabs.peaks (1.61, 0.90, 21.00 ppm; 3.99 A): 4 out of 8 assignments used, quality = 0.98: HB ILE 11 + QG2 VAL 103 OK 81 87 100 93 1.9-3.0 2.9/10720=48, ~10311=27...(20) HB3 LYS 13 + QG2 VAL 103 OK 69 100 70 99 3.3-6.3 8796/2.1=40, 8796=35...(23) HB3 LYS 13 + QG1 VAL 103 OK 46 62 75 99 2.8-5.9 8796=45, ~10228=33...(23) HB ILE 11 + QG1 VAL 103 OK 44 49 100 89 1.9-4.5 ~10720=28, ~10311=27...(19) HB ILE 28 - QG2 VAL 103 far 0 98 0 - 7.4-8.9 HB ILE 28 - QG1 VAL 103 far 0 59 0 - 7.7-10.0 HG13 ILE 77 - QG2 VAL 103 far 0 70 0 - 9.5-12.1 HG13 ILE 77 - QG1 VAL 103 far 0 37 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 10725 from cnoeabs.peaks (2.94, 4.39, 61.97 ppm; 4.60 A): 2 out of 2 assignments used, quality = 1.00: HB3 PHE 104 + HA VAL 103 OK 99 100 100 99 5.6-5.6 4.1/8530=69...(14) HB2 PHE 104 + HA VAL 103 OK 98 99 100 99 4.2-4.8 4.1/8530=69...(14) Violated in 0 structures by 0.00 A. Peak 10728 from cnoeabs.peaks (7.91, 4.39, 61.97 ppm; 5.03 A): 1 out of 1 assignment used, quality = 0.52: HE21 GLN 96 + HA VAL 103 OK 52 99 65 80 2.9-13.2 1.7/11264=72, ~10222=28 Violated in 11 structures by 1.64 A. Peak 10729 from cnoeabs.peaks (7.17, 4.39, 61.97 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.97: QD PHE 104 + HA VAL 103 OK 97 100 100 97 2.9-4.2 4.5/8530=67...(12) HD1 TRP 16 - HA VAL 103 far 0 91 0 - 8.9-14.8 Violated in 0 structures by 0.00 A. Peak 10730 from cnoeabs.peaks (5.24, 3.81, 64.55 ppm; 4.26 A): 2 out of 2 assignments used, quality = 0.99: HA PHE 104 + HB3 SER 105 OK 93 100 100 93 4.2-5.2 2921/3.9=61...(10) HA PHE 104 + HB2 SER 105 OK 91 100 100 92 4.2-5.4 2921/3.9=61...(11) Violated in 0 structures by 0.00 A. Peak 10731 from cnoeabs.peaks (5.24, 4.67, 57.38 ppm; 4.39 A): 1 out of 1 assignment used, quality = 0.95: HA PHE 104 + HA SER 105 OK 95 99 100 96 4.3-4.4 2921/3.0=78...(9) Violated in 0 structures by 0.00 A. Peak 10734 from cnoeabs.peaks (0.84, 2.78, 38.41 ppm; 4.48 A): 1 out of 6 assignments used, quality = 0.88: QD1 LEU 109 + HB2 ASN 108 OK 88 100 90 97 1.9-6.1 10736/2976=74...(6) HG LEU 15 - HB2 ASN 108 far 10 100 10 - 5.1-15.9 QD1 LEU 17 - HB2 ASN 108 far 5 99 5 - 5.7-19.0 QG1 VAL 103 - HB2 ASN 108 far 4 84 5 - 4.9-15.4 QD2 LEU 17 - HB2 ASN 108 lone 0 100 25 1 3.9-17.7 QG2 ILE 11 - HB2 ASN 108 far 0 100 0 - 9.3-18.9 Violated in 9 structures by 0.26 A. Peak 10735 from cnoeabs.peaks (0.84, 2.83, 38.41 ppm; 4.38 A): 1 out of 5 assignments used, quality = 0.87: QD1 LEU 109 + HB3 ASN 108 OK 87 100 90 97 2.5-6.7 10736/3.0=71...(7) QD2 LEU 17 - HB3 ASN 108 poor 20 100 20 - 3.5-17.0 HG LEU 15 - HB3 ASN 108 far 10 100 10 - 5.3-15.2 QD1 LEU 17 - HB3 ASN 108 far 5 100 5 - 4.7-18.5 QG1 VAL 103 - HB3 ASN 108 far 0 70 0 - 6.1-15.4 Violated in 6 structures by 0.32 A. Peak 10736 from cnoeabs.peaks (0.84, 4.69, 53.02 ppm; 3.88 A): 1 out of 5 assignments used, quality = 0.77: QD1 LEU 109 + HA ASN 108 OK 77 100 85 90 2.2-6.0 10735/3.0=49...(5) QD2 LEU 17 - HA ASN 108 poor 20 100 20 - 3.3-16.0 HG LEU 15 - HA ASN 108 far 5 100 5 - 4.3-13.8 QD1 LEU 17 - HA ASN 108 far 5 100 5 - 5.2-17.2 QG1 VAL 103 - HA ASN 108 far 0 77 0 - 6.5-14.6 Violated in 4 structures by 0.38 A. Peak 10737 from cnoeabs.peaks (0.84, 3.87, 63.52 ppm; 4.06 A): 0 out of 12 assignments used, quality = 0.00: QD1 LEU 109 - HB3 SER 107 poor 18 59 30 - 4.3-8.2 QD1 LEU 109 - HB2 SER 107 poor 13 50 25 - 4.2-8.6 HG LEU 15 - HB3 SER 107 far 9 59 15 - 4.2-14.3 HG LEU 15 - HB2 SER 107 far 5 50 10 - 5.1-14.3 QD2 LEU 17 - HB3 SER 107 far 0 58 0 - 5.6-15.2 QD2 LEU 17 - HB2 SER 107 far 0 50 0 - 5.7-15.1 QG2 VAL 6 - HB3 SER 4 far 0 100 0 - 5.8-9.4 QG1 VAL 6 - HB3 SER 4 far 0 100 0 - 6.0-8.0 QD1 LEU 17 - HB3 SER 107 far 0 59 0 - 6.5-17.0 QD1 LEU 17 - HB2 SER 107 far 0 51 0 - 6.7-16.7 QG1 VAL 103 - HB2 SER 107 far 0 29 0 - 7.5-13.2 QG1 VAL 103 - HB3 SER 107 far 0 34 0 - 8.3-13.1 Violated in 18 structures by 0.78 A. Peak 10738 from cnoeabs.peaks (0.83, 4.49, 57.97 ppm; 3.73 A): 0 out of 23 assignments used, quality = 0.00: QG2 VAL 6 - HA SER 9 poor 18 89 20 - 4.2-8.5 QD1 LEU 51 - HA TYR 39 poor 13 32 40 - 3.6-7.0 QG1 VAL 6 - HA SER 9 far 4 87 5 - 4.9-8.2 QG2 ILE 23 - HA TYR 39 far 1 27 5 - 5.2-6.3 QD1 LEU 109 - HA SER 107 lone 1 98 35 3 4.4-7.2 10741/8698=3 QG2 VAL 6 - HA SER 4 far 0 100 0 - 5.5-8.7 QD1 LEU 12 - HA TYR 39 far 0 39 0 - 5.8-7.0 QD1 LEU 17 - HA TYR 39 far 0 42 0 - 5.9-9.1 QG2 VAL 25 - HA TYR 39 far 0 38 0 - 6.0-7.7 QD2 LEU 17 - HA SER 107 far 0 97 0 - 6.1-13.1 HG LEU 15 - HA TYR 39 far 0 41 0 - 6.1-8.1 QG1 VAL 6 - HA SER 4 far 0 99 0 - 6.4-7.9 HG LEU 15 - HA SER 107 far 0 98 0 - 6.5-12.4 QG2 ILE 11 - HA SER 9 far 0 80 0 - 6.6-7.4 QD2 LEU 17 - HA TYR 39 far 0 40 0 - 7.0-10.2 QG2 VAL 25 - HA SER 9 far 0 84 0 - 7.5-9.1 QG1 VAL 103 - HA TYR 39 far 0 20 0 - 7.6-11.0 QD1 LEU 17 - HA SER 107 far 0 99 0 - 7.7-15.0 QG1 VAL 103 - HA SER 107 far 0 59 0 - 8.0-12.2 QD1 LEU 109 - HA TYR 39 far 0 41 0 - 8.7-19.4 QG1 VAL 103 - HA SER 9 far 0 49 0 - 9.4-11.8 QD1 ILE 67 - HA SER 9 far 0 60 0 - 9.6-11.5 QG2 VAL 102 - HA TYR 39 far 0 42 0 - 9.9-10.8 Violated in 14 structures by 0.25 A. Peak 10739 from cnoeabs.peaks (7.64, 0.75, 23.00 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.93: HD21 ASN 108 + QD2 LEU 109 OK 93 100 100 93 2.0-4.3 10740/2.1=72, ~10741=44...(4) Violated in 3 structures by 0.01 A. Peak 10740 from cnoeabs.peaks (7.64, 0.84, 24.66 ppm; 4.26 A): 1 out of 4 assignments used, quality = 0.99: HD21 ASN 108 + QD1 LEU 109 OK 99 100 100 99 2.7-4.3 10739/2.1=73...(5) HE3 TRP 16 - QD1 LEU 109 far 0 59 0 - 9.1-18.7 HE22 GLN 96 - QD1 LEU 109 far 0 100 0 - 9.7-21.1 HE21 GLN 19 - QD1 LEU 109 far 0 99 0 - 9.9-23.5 Violated in 4 structures by 0.00 A. Peak 10741 from cnoeabs.peaks (6.97, 0.84, 24.66 ppm; 4.85 A): 1 out of 2 assignments used, quality = 0.96: HD22 ASN 108 + QD1 LEU 109 OK 96 96 100 100 2.4-5.4 1.7/10740=92...(7) QE PHE 41 - QD1 LEU 109 far 0 100 0 - 7.5-19.0 Violated in 7 structures by 0.15 A. Peak 10752 from cnoeabs.peaks (6.90, 4.11, 53.53 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.82: H TRP 60 + HA LYS 58 OK 82 85 100 96 3.4-3.7 9582/9585=56...(8) Violated in 0 structures by 0.00 A. Peak 10753 from cnoeabs.peaks (6.87, 1.55, 29.76 ppm; 5.87 A): 3 out of 8 assignments used, quality = 1.00: H TRP 60 + HB3 LYS 58 OK 99 99 100 99 2.5-3.7 6790/9618=68...(10) H ASP 65 + HB2 ARG 66 OK 61 62 100 100 5.1-6.3 6848/3.9=97, 6849/4.7=77...(5) HH2 TRP 80 + HB3 LYS 84 OK 45 49 100 92 3.8-6.9 10906/5.0=52...(8) HZ PHE 104 - HG13 ILE 77 far 3 59 5 - 7.0-12.0 HH2 TRP 80 - HG13 ILE 77 far 0 63 0 - 7.8-11.3 H TRP 60 - HB2 ARG 66 far 0 63 0 - 8.4-10.6 H ASP 65 - HB3 LYS 58 far 0 99 0 - 9.4-10.9 QD PHE 41 - HG13 ILE 77 far 0 42 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 10754 from cnoeabs.peaks (10.43, 4.11, 53.53 ppm; 5.83 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 60 + HA LYS 58 OK 100 100 100 100 3.6-4.3 9585=99, 9600/3.0=94...(18) Violated in 0 structures by 0.00 A. Peak 10755 from cnoeabs.peaks (10.44, 0.35, 29.76 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 60 + HB2 LYS 58 OK 100 100 100 100 2.0-4.1 9595/3.0=97, 9600=96...(19) Violated in 0 structures by 0.00 A. Peak 10756 from cnoeabs.peaks (10.44, 1.55, 29.76 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: HE1 TRP 60 + HB3 LYS 58 OK 100 100 100 100 2.4-4.1 9600/1.8=100...(23) HE1 TRP 60 - HB2 ARG 66 far 0 64 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 10757 from cnoeabs.peaks (10.45, 1.62, 28.83 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.95: HE1 TRP 60 + HD2 LYS 58 OK 95 95 100 100 1.9-4.9 9594=89, 9596/1.8=88...(25) Violated in 5 structures by 0.01 A. Peak 10758 from cnoeabs.peaks (10.44, 1.36, 28.83 ppm; 5.38 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 60 + HD3 LYS 58 OK 100 100 100 100 2.0-4.8 9596=100, 9594/1.8=100...(26) Violated in 0 structures by 0.00 A. Peak 10759 from cnoeabs.peaks (10.44, 2.86, 42.32 ppm; 5.52 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 60 + HE2 LYS 58 OK 100 100 100 100 3.5-5.0 9592=99, 9594/3.0=93...(22) Violated in 0 structures by 0.00 A. Peak 10760 from cnoeabs.peaks (0.05, 4.11, 53.53 ppm; 5.10 A): 2 out of 2 assignments used, quality = 0.96: HG13 ILE 61 + HA LYS 58 OK 85 95 90 100 4.4-6.8 ~9545=59, 2.1/9632=57...(35) HG12 ILE 61 + HA LYS 58 OK 73 98 75 100 4.1-7.3 ~9545=59, 2.1/9632=57...(35) Violated in 4 structures by 0.21 A. Peak 10762 from cnoeabs.peaks (0.03, 1.62, 28.83 ppm; 4.37 A): 2 out of 4 assignments used, quality = 0.99: HG12 ILE 61 + HD2 LYS 58 OK 94 99 95 100 3.4-7.1 2.1/9396=85, ~10768=62...(31) HG13 ILE 61 + HD2 LYS 58 OK 85 100 85 100 2.8-6.4 2.1/9396=85, ~10768=62...(31) HG12 ILE 61 - HG13 ILE 67 far 0 82 0 - 8.2-11.3 HG13 ILE 61 - HG13 ILE 67 far 0 84 0 - 8.7-11.4 Violated in 4 structures by 0.16 A. Peak 10763 from cnoeabs.peaks (0.04, 1.36, 28.83 ppm; 4.42 A): 2 out of 2 assignments used, quality = 0.99: HG13 ILE 61 + HD3 LYS 58 OK 94 99 95 100 2.1-6.1 2.1/8375=82, ~9396=61...(32) HG12 ILE 61 + HD3 LYS 58 OK 90 100 90 100 2.8-6.1 2.1/8375=82, ~9396=61...(32) Violated in 4 structures by 0.09 A. Peak 10764 from cnoeabs.peaks (0.03, 1.28, 23.86 ppm; 5.73 A): 2 out of 2 assignments used, quality = 1.00: HG13 ILE 61 + HG2 LYS 58 OK 99 99 100 100 3.2-6.4 2.1/9549=99, ~9550=80...(42) HG12 ILE 61 + HG2 LYS 58 OK 98 98 100 100 3.2-6.8 2.1/9549=99, ~9550=80...(42) Violated in 2 structures by 0.01 A. Peak 10765 from cnoeabs.peaks (0.02, 1.55, 29.76 ppm; 5.09 A): 4 out of 4 assignments used, quality = 1.00: HG13 ILE 61 + HB3 LYS 58 OK 98 98 100 100 1.8-4.8 ~9547=70, 2.1/9548=63...(38) HG12 ILE 61 + HB3 LYS 58 OK 96 96 100 100 1.7-5.4 ~9547=70, 2.1/9548=63...(37) HG13 ILE 61 + HB2 ARG 66 OK 45 60 75 100 4.3-7.9 ~9713=47, ~9711=45...(25) HG12 ILE 61 + HB2 ARG 66 OK 26 57 45 100 3.6-7.4 ~9713=47, ~9711=45...(25) Violated in 0 structures by 0.00 A. Peak 10766 from cnoeabs.peaks (1.57, 0.03, 25.69 ppm; 5.69 A): 10 out of 12 assignments used, quality = 1.00: HG LEU 36 + HG13 ILE 61 OK 100 100 100 100 5.6-6.9 ~8249=92, ~8251=92...(15) QB ALA 62 + HG13 ILE 61 OK 100 100 100 100 5.1-6.6 8393/3.2=96, 8389/3.8=93...(16) QB ALA 62 + HG12 ILE 61 OK 100 100 100 100 5.0-6.5 8393/3.2=96, 8389/3.8=93...(16) HB3 LYS 58 + HG13 ILE 61 OK 95 95 100 100 1.8-4.8 ~9547=81, ~9549=66...(39) HB3 LYS 58 + HG12 ILE 61 OK 94 94 100 100 1.7-5.4 ~9547=81, ~9549=66...(38) HB2 ARG 66 + HG13 ILE 61 OK 84 93 90 100 4.3-7.9 ~9713=59, ~9711=57...(26) HB2 ARG 66 + HG12 ILE 61 OK 79 93 85 100 3.6-7.4 ~9713=59, ~9711=57...(26) HB2 LEU 55 + HG12 ILE 61 OK 69 69 100 100 3.0-7.1 ~8351=75, ~8380=70...(29) HB2 LEU 55 + HG13 ILE 61 OK 66 70 95 100 3.0-7.2 ~8351=75, ~8380=70...(29) HG LEU 36 + HG12 ILE 61 OK 60 100 60 100 5.5-7.8 ~8249=92, ~8251=92...(14) HG13 ILE 67 - HG12 ILE 61 far 0 80 0 - 8.2-11.3 HG13 ILE 67 - HG13 ILE 61 far 0 81 0 - 8.7-11.4 Violated in 0 structures by 0.00 A. Peak 10767 from cnoeabs.peaks (1.33, 0.03, 25.69 ppm; 5.69 A): 4 out of 4 assignments used, quality = 0.97: HD3 LYS 58 + HG13 ILE 61 OK 75 75 100 100 2.1-6.1 10768/2.1=100, ~9396=87...(33) HD3 LYS 58 + HG12 ILE 61 OK 75 75 100 100 2.8-6.1 10768/2.1=100, ~9396=87...(33) HG2 ARG 66 + HG13 ILE 61 OK 39 59 65 100 6.3-7.9 ~9713=74, 9711/3.2=55...(25) HG2 ARG 66 + HG12 ILE 61 OK 24 59 40 100 5.5-8.0 ~9713=74, 9711/3.2=55...(25) Violated in 0 structures by 0.00 A. Peak 10768 from cnoeabs.peaks (1.33, 0.10, 14.62 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.67: HD3 LYS 58 + QD1 ILE 61 OK 67 68 100 100 1.7-3.8 1.8/9396=67, 9551=60...(34) HG2 ARG 66 - QD1 ILE 61 far 0 68 0 - 5.3-7.2 Violated in 2 structures by 0.01 A. Peak 10770 from cnoeabs.peaks (5.37, 0.80, 17.01 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.96: HA VAL 14 + QG2 ILE 23 OK 96 100 100 96 2.3-3.3 3.6/10804=37...(18) HG1 THR 37 - QG2 ILE 23 far 0 100 0 - 7.0-8.5 HA VAL 14 - QG2 ILE 90 far 0 88 0 - 7.1-14.7 Violated in 0 structures by 0.00 A. Peak 10771 from cnoeabs.peaks (4.26, 1.77, 41.91 ppm; 5.74 A): 2 out of 5 assignments used, quality = 1.00: HA ALA 24 + HB ILE 23 OK 99 99 100 100 4.1-4.3 3.0/6293=98, 8956/3.0=82...(17) HA ALA 47 + HB ILE 23 OK 67 68 100 99 6.3-7.1 ~8305=75, ~8303=74...(8) HA VAL 102 - HB ILE 23 far 5 91 5 - 7.0-8.0 HA SER 38 - HB ILE 23 far 0 88 0 - 8.3-10.2 HB THR 74 - HB ILE 23 far 0 65 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 10772 from cnoeabs.peaks (4.25, 5.51, 58.30 ppm; 6.00 A): 2 out of 4 assignments used, quality = 1.00: HA ALA 24 + HA ILE 23 OK 100 100 100 100 4.4-4.6 3.0/6292=100, 8956=99...(16) HA ALA 47 + HA ILE 23 OK 39 90 55 79 7.0-8.0 ~9284=36, 3000/4.2=31...(5) HA SER 38 - HA ILE 23 far 5 99 5 - 7.3-9.4 HA VAL 102 - HA ILE 23 far 0 99 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 10773 from cnoeabs.peaks (6.61, 5.51, 58.30 ppm; 5.87 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 39 + HA ILE 23 OK 100 100 100 100 3.8-5.8 8134/4.9=80...(10) Violated in 0 structures by 0.00 A. Peak 10779 from cnoeabs.peaks (0.30, 6.83, 127.11 ppm; 5.79 A): 1 out of 2 assignments used, quality = 0.99: QG1 VAL 21 + HD1 TRP 42 OK 99 99 100 100 1.8-2.6 10860/2.6=95, ~10861=68...(14) QG2 VAL 76 - HD1 TRP 42 far 0 100 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 10780 from cnoeabs.peaks (1.45, 5.62, 53.20 ppm; 5.94 A): 3 out of 5 assignments used, quality = 1.00: QB ALA 45 + HA TRP 42 OK 93 93 100 100 4.0-4.5 2.9/8294=98, ~9267=49...(16) QB ALA 47 + HA TRP 42 OK 89 90 100 99 4.0-4.8 9282/4.7=68, 2.9/9290=53...(8) HG2 PRO 43 + HA TRP 42 OK 72 75 100 96 4.8-4.8 4.8/9255=76...(5) HB ILE 77 - HA TRP 42 far 0 98 0 - 9.1-10.8 HB3 LEU 51 - HA TRP 42 far 0 68 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 10781 from cnoeabs.peaks (-0.32, 3.17, 31.06 ppm; 6.00 A): 2 out of 2 assignments used, quality = 1.00: QG2 ILE 77 + HB3 TRP 42 OK 99 99 100 100 4.2-5.5 10717/3.9=65...(12) QG2 ILE 77 + HB2 TRP 42 OK 99 99 100 100 4.6-5.6 10717/3.9=65...(12) Violated in 0 structures by 0.00 A. Peak 10782 from cnoeabs.peaks (6.82, 5.62, 53.20 ppm; 6.00 A): 1 out of 3 assignments used, quality = 1.00: HD1 TRP 42 + HA TRP 42 OK 100 100 100 100 4.0-4.3 4.5=100 HZ2 TRP 80 - HA TRP 42 far 10 98 10 - 6.9-10.2 HZ PHE 41 - HA TRP 42 far 5 99 5 - 6.1-9.9 Violated in 0 structures by 0.00 A. Peak 10783 from cnoeabs.peaks (1.62, 5.62, 53.20 ppm; 5.99 A): 2 out of 3 assignments used, quality = 1.00: HB2 ARG 44 + HA TRP 42 OK 100 100 100 100 2.9-4.6 6542/8294=92...(6) HB3 PRO 43 + HA TRP 42 OK 92 92 100 100 4.3-4.6 4.5=100 HB2 GLN 50 - HA TRP 42 far 0 100 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 10784 from cnoeabs.peaks (7.86, 8.16, 120.29 ppm; 5.63 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 47 + HE3 TRP 42 OK 100 100 100 100 2.3-4.0 9263=100, 6561/9262=91...(10) HE22 GLN 49 - HE3 TRP 42 far 0 85 0 - 8.0-10.3 Violated in 0 structures by 0.00 A. Peak 10788 from cnoeabs.peaks (1.53, 0.58, 13.39 ppm; 3.00 A): 2 out of 5 assignments used, quality = 0.96: QB ALA 73 + QD1 ILE 77 OK 91 99 100 92 2.2-3.0 8494=38, 8478/8506=31...(16) HG13 ILE 77 + QD1 ILE 77 OK 59 59 100 100 2.1-2.1 2.1=100 HG LEU 12 - QD1 ILE 77 far 0 100 0 - 5.7-6.6 HG2 ARG 44 - QD1 ILE 77 far 0 59 0 - 8.2-11.3 HG3 ARG 44 - QD1 ILE 77 far 0 63 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 10789 from cnoeabs.peaks (1.41, 0.58, 13.39 ppm; 3.13 A): 1 out of 5 assignments used, quality = 0.91: QB ALA 47 + QD1 ILE 77 OK 91 95 100 96 2.1-3.3 8304=67, 8303/8546=28...(14) HB3 LYS 52 - QD1 ILE 77 far 0 96 0 - 7.1-9.6 HG LEU 70 - QD1 ILE 77 far 0 95 0 - 7.4-8.5 HG LEU 17 - QD1 ILE 77 far 0 82 0 - 9.2-10.7 HG3 LYS 84 - QD1 ILE 77 far 0 68 0 - 9.8-12.9 Violated in 1 structures by 0.01 A. Peak 10790 from cnoeabs.peaks (11.11, -0.33, 14.52 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.99: HE1 TRP 42 + QG2 ILE 77 OK 99 100 100 100 2.2-4.8 10860/9972=82...(9) Violated in 0 structures by 0.00 A. Peak 10801 from cnoeabs.peaks (5.30, 1.15, 23.43 ppm; 3.91 A): 2 out of 4 assignments used, quality = 0.79: HA ASP 26 + HG3 LYS 13 OK 60 98 80 77 4.5-7.5 3.0/8787=23, ~8787=19...(14) HA ASP 26 + HG2 LYS 13 OK 48 98 65 76 4.6-6.7 3.0/8787=29, ~8787=15...(13) HA PHE 10 - HG2 LYS 13 far 0 91 0 - 7.9-9.6 HA PHE 10 - HG3 LYS 13 far 0 91 0 - 8.1-10.9 Violated in 20 structures by 0.83 A. Peak 10802 from cnoeabs.peaks (5.28, 1.48, 28.30 ppm; 5.43 A): 4 out of 6 assignments used, quality = 0.93: HA ASP 26 + HD3 LYS 13 OK 57 61 100 94 4.8-6.9 10801/3.0=36...(14) HA PHE 104 + HD2 LYS 13 OK 55 85 90 71 3.9-7.0 10229/8798=31...(6) HA PHE 104 + HD3 LYS 13 OK 49 85 80 71 4.3-7.3 10229/8798=31...(6) HA ASP 26 + HD2 LYS 13 OK 28 61 50 93 4.4-7.5 10801/3.0=36...(14) HA THR 33 - HD3 LYS 13 far 0 88 0 - 7.8-11.1 HA THR 33 - HD2 LYS 13 far 0 88 0 - 8.5-11.3 Violated in 0 structures by 0.00 A. Peak 10825 from cnoeabs.peaks (1.97, 7.04, 131.14 ppm; 5.48 A): 3 out of 8 assignments used, quality = 1.00: HB VAL 69 + QD PHE 10 OK 100 100 100 100 5.5-6.5 ~8453=78, ~8718=76...(21) HB2 GLN 27 + QD PHE 10 OK 99 99 100 100 3.0-4.0 3.0/9015=94...(26) HB3 GLN 27 + QD PHE 10 OK 99 99 100 100 3.4-5.4 3.0/9015=94...(25) HB2 GLU 54 - QD PHE 10 poor 17 98 25 67 6.8-8.3 8340/8968=28...(9) HB VAL 6 - QD PHE 10 far 0 84 0 - 7.8-11.5 HB3 GLU 101 - QD PHE 10 far 0 90 0 - 8.7-11.6 HB3 LEU 70 - QD PHE 10 far 0 93 0 - 8.8-10.0 HB3 GLU 63 - QD PHE 10 far 0 85 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 10827 from cnoeabs.peaks (2.44, 7.04, 131.14 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.96: HB2 ASP 65 + QD PHE 10 OK 96 97 100 99 2.6-3.5 3.0/10466=69...(13) Violated in 0 structures by 0.00 A. Peak 10828 from cnoeabs.peaks (7.18, 0.23, 22.37 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 104 + QG1 VAL 102 OK 98 98 100 100 2.2-4.1 10829/2.1=79...(22) HD1 TRP 16 - QG1 VAL 102 far 4 77 5 - 6.5-10.7 Violated in 0 structures by 0.00 A. Peak 10829 from cnoeabs.peaks (7.20, 0.84, 22.84 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.75: QD PHE 104 + QG2 VAL 102 OK 75 77 100 98 4.5-5.4 10828/2.1=49...(15) QD PHE 104 - QD2 LEU 17 far 0 58 0 - 7.6-10.1 HZ3 TRP 80 - QD2 LEU 17 far 0 78 0 - 7.7-11.8 Violated in 20 structures by 0.88 A. Peak 10830 from cnoeabs.peaks (6.96, 0.84, 22.84 ppm; 4.15 A): 3 out of 5 assignments used, quality = 0.99: HE21 GLN 72 + QG2 VAL 102 OK 90 100 100 90 4.0-5.6 4.5/9863=29...(11) QE PHE 41 + QD2 LEU 17 OK 81 83 100 97 1.9-4.8 ~10938=32, 10407=29...(20) HZ PHE 99 + QG2 VAL 102 OK 54 77 80 88 3.9-5.9 10984/10211=44...(10) HE22 GLN 19 - QD2 LEU 17 far 10 64 15 - 4.4-9.3 HD22 ASN 108 - QD2 LEU 17 far 4 83 5 - 5.2-17.4 Violated in 2 structures by 0.01 A. Peak 10831 from cnoeabs.peaks (2.60, 0.90, 21.00 ppm; 5.42 A): 2 out of 4 assignments used, quality = 1.00: HE2 LYS 13 + QG2 VAL 103 OK 100 100 100 100 3.4-6.0 8801/2.1=78, ~8806=74...(18) HE2 LYS 13 + QG1 VAL 103 OK 63 63 100 100 3.6-5.4 8801=59, 1.8/8806=47...(18) HG3 GLN 72 - QG1 VAL 103 far 0 36 0 - 7.1-9.7 HG3 GLN 72 - QG2 VAL 103 far 0 68 0 - 7.1-8.6 Violated in 0 structures by 0.00 A. Peak 10832 from cnoeabs.peaks (2.60, 0.87, 20.65 ppm; 4.06 A): 2 out of 4 assignments used, quality = 1.00: HE2 LYS 13 + QG1 VAL 103 OK 100 100 100 100 3.6-5.4 8801=78, 1.8/8806=70...(18) HE2 LYS 13 + QG2 VAL 103 OK 25 64 40 99 3.4-6.0 8801/2.1=64, ~8806=47...(18) HG3 GLN 72 - QG1 VAL 103 far 0 61 0 - 7.1-9.7 HG3 GLN 72 - QG2 VAL 103 far 0 32 0 - 7.1-8.6 Violated in 0 structures by 0.00 A. Peak 10833 from cnoeabs.peaks (2.46, 0.87, 20.65 ppm; 4.47 A): 2 out of 4 assignments used, quality = 0.96: HE3 LYS 13 + QG1 VAL 103 OK 93 93 100 100 2.9-4.3 8806=77, 1.8/8801=74...(19) HE3 LYS 13 + QG2 VAL 103 OK 49 54 90 99 2.0-6.4 8806/2.1=73, ~8801=51...(18) HB2 ASP 65 - QG1 VAL 6 far 12 78 15 - 5.5-10.5 HB2 ASP 65 - QG2 VAL 6 far 10 68 15 - 4.7-10.7 Violated in 0 structures by 0.00 A. Peak 10834 from cnoeabs.peaks (2.92, 0.90, 21.00 ppm; 5.29 A): 4 out of 5 assignments used, quality = 1.00: HB2 PHE 104 + QG2 VAL 103 OK 96 96 100 100 5.4-6.1 ~10229=57, 3.0/10231=53...(18) HB2 PHE 104 + QG1 VAL 103 OK 57 58 100 100 4.0-5.9 ~10229=57, ~10729=47...(19) HB3 PHE 104 + QG2 VAL 103 OK 57 95 60 100 6.2-6.9 ~10229=57, 3.0/10231=53...(19) HB3 PHE 104 + QG1 VAL 103 OK 56 56 100 100 4.7-6.6 ~10229=57, ~10729=47...(20) HB3 HIS 111 - QG1 VAL 103 far 0 42 0 - 8.7-21.4 Violated in 0 structures by 0.00 A. Peak 10835 from cnoeabs.peaks (8.63, 5.25, 57.13 ppm; 5.44 A): 2 out of 2 assignments used, quality = 1.00: H PHE 104 + HA PHE 104 OK 99 99 100 100 2.9-2.9 3.0=100 H GLY 106 + HA PHE 104 OK 81 82 100 98 5.6-6.5 3.6/10731=78...(7) Violated in 0 structures by 0.00 A. Peak 10836 from cnoeabs.peaks (0.94, 3.81, 64.55 ppm; 4.91 A): 4 out of 7 assignments used, quality = 1.00: HB2 LEU 15 + HB3 SER 105 OK 94 95 100 99 4.3-5.4 3.1/10251=50...(16) HB2 LEU 15 + HB2 SER 105 OK 94 95 100 99 4.4-6.0 3.1/10251=41...(15) QG1 VAL 14 + HB3 SER 105 OK 73 99 80 91 5.3-6.9 8953=66, 4.0/8589=42...(9) QG1 VAL 14 + HB2 SER 105 OK 29 99 35 83 5.9-7.4 8953/1.8=59, 363/3.9=25...(8) QG1 VAL 76 - HB3 SER 105 far 0 100 0 - 8.4-9.9 QG1 VAL 76 - HB2 SER 105 far 0 100 0 - 8.4-10.1 QG1 VAL 25 - HB2 SER 105 far 0 68 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 10837 from cnoeabs.peaks (3.94, 0.77, 13.56 ppm; 4.27 A): 2 out of 3 assignments used, quality = 1.00: HB THR 33 + QD1 ILE 11 OK 99 100 100 100 2.1-4.0 ~9106=54, 936/11213=50...(18) HA LEU 70 + QD1 ILE 23 OK 90 95 100 95 4.5-5.0 2327/8057=61...(9) HA3 GLY 30 - QD1 ILE 11 far 0 88 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 10839 from cnoeabs.peaks (0.89, 1.18, 43.12 ppm; 3.69 A): 2 out of 5 assignments used, quality = 0.99: QG1 VAL 69 + HB2 LEU 12 OK 99 100 100 99 3.3-3.9 11219=79, 9814/1.8=73...(15) QD1 LEU 51 + HB2 LEU 12 OK 23 68 50 67 4.4-5.9 2.1/8768=21, ~8070=15...(15) QG1 VAL 103 - HB2 LEU 12 far 14 91 15 - 4.7-7.6 QG2 VAL 103 - HB2 LEU 12 poor 10 100 25 41 4.6-6.8 10840/1.8=15...(7) QG2 ILE 67 - HB2 LEU 12 far 0 99 0 - 8.5-9.1 Violated in 2 structures by 0.01 A. Peak 10840 from cnoeabs.peaks (0.90, 1.86, 43.12 ppm; 3.41 A): 2 out of 4 assignments used, quality = 0.98: QG1 VAL 69 + HB3 LEU 12 OK 98 99 100 99 4.0-4.9 9814=75, 11219/1.8=66...(17) QG2 VAL 103 + HB3 LEU 12 OK 23 100 50 46 3.9-5.9 8587/11265=17...(7) QG1 VAL 103 - HB3 LEU 12 far 12 79 15 - 4.0-6.8 QG2 ILE 67 - HB3 LEU 12 far 0 100 0 - 9.2-9.7 Violated in 20 structures by 0.58 A. Peak 10841 from cnoeabs.peaks (0.78, 1.86, 43.12 ppm; 4.37 A): 3 out of 9 assignments used, quality = 1.00: QG2 VAL 69 + HB3 LEU 12 OK 100 100 100 100 4.8-5.2 2.1/9814=86, ~11219=65...(19) QG2 ILE 23 + HB3 LEU 12 OK 40 82 50 97 5.4-6.3 8931/3.0=34, ~8777=31...(23) QD1 ILE 23 + HB3 LEU 12 OK 26 90 30 97 5.5-6.3 8546/3.1=32...(24) QG2 ILE 90 - HB2 LEU 17 far 0 88 0 - 5.9-13.2 QD1 ILE 11 - HB3 LEU 12 far 0 99 0 - 6.5-6.7 QD2 LEU 109 - HB2 LEU 17 far 0 74 0 - 7.7-20.3 QD2 LEU 36 - HB3 LEU 12 far 0 97 0 - 7.8-8.8 QG2 ILE 23 - HB2 LEU 17 far 0 67 0 - 8.6-9.3 QG2 ILE 28 - HB3 LEU 12 far 0 100 0 - 9.8-11.5 Violated in 20 structures by 0.19 A. Peak 10842 from cnoeabs.peaks (0.78, 1.18, 43.12 ppm; 4.23 A): 3 out of 8 assignments used, quality = 1.00: QG2 VAL 69 + HB2 LEU 12 OK 100 100 100 100 3.5-3.9 2.1/11219=84, 10473=66...(21) QD1 ILE 23 + HB2 LEU 12 OK 74 79 100 94 4.5-5.7 8546/3.1=27, 188/3.1=25...(24) QG2 ILE 23 + HB2 LEU 12 OK 35 92 40 96 5.3-6.3 8931/3.0=37, ~8777=29...(23) QD2 LEU 36 - HB2 LEU 12 far 0 100 0 - 6.6-7.7 QD1 ILE 11 - HB2 LEU 12 far 0 95 0 - 6.7-7.0 QD1 ILE 67 - HB2 LEU 12 far 0 94 0 - 9.1-10.8 HG2 LYS 52 - HB2 LEU 12 far 0 99 0 - 9.2-11.6 HB3 LEU 55 - HB2 LEU 12 far 0 97 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 10843 from cnoeabs.peaks (1.97, 1.86, 43.12 ppm; 4.52 A): 3 out of 11 assignments used, quality = 1.00: HB VAL 69 + HB3 LEU 12 OK 100 100 100 100 3.5-4.0 2.1/9814=88, ~11219=68...(18) HB2 GLN 72 + HB3 LEU 12 OK 95 95 100 100 3.8-5.2 ~8476=50, 9879/3.1=40...(23) HB3 GLU 101 + HB3 LEU 12 OK 20 81 95 27 5.2-6.2 8075/3.1=10, 10684/484=9...(5) HB3 GLN 19 - HB2 LEU 17 far 9 88 10 - 5.8-7.5 HG2 PRO 100 - HB3 LEU 12 far 0 98 0 - 6.2-10.3 HB ILE 90 - HB2 LEU 17 far 0 84 0 - 6.6-15.6 HG3 PRO 100 - HB3 LEU 12 far 0 98 0 - 7.4-11.8 HG13 ILE 90 - HB2 LEU 17 far 0 75 0 - 8.4-17.0 HB3 GLN 89 - HB2 LEU 17 far 0 75 0 - 8.5-14.6 HB3 LEU 70 - HB3 LEU 12 far 0 84 0 - 8.5-8.9 HB3 PRO 100 - HB3 LEU 12 far 0 92 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 10844 from cnoeabs.peaks (1.97, 1.18, 43.12 ppm; 6.00 A): 4 out of 7 assignments used, quality = 1.00: HB VAL 69 + HB2 LEU 12 OK 100 100 100 100 2.0-2.4 2.1/11219=94, ~9814=92...(20) HB2 GLN 72 + HB2 LEU 12 OK 92 92 100 100 4.9-6.1 ~8476=81, ~9880=62...(24) HB3 GLU 101 + HB2 LEU 12 OK 35 85 90 45 6.5-7.6 10684/10213=23...(5) HB3 LEU 70 + HB2 LEU 12 OK 24 88 40 67 7.3-8.0 2184/10473=29, ~10428=20...(5) HG2 PRO 100 - HB2 LEU 12 far 0 99 0 - 7.7-11.9 HG3 PRO 100 - HB2 LEU 12 far 0 99 0 - 8.8-13.5 HB2 GLU 54 - HB2 LEU 12 far 0 96 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 10845 from cnoeabs.peaks (8.91, 0.85, 23.88 ppm; 2.99 A): 3 out of 10 assignments used, quality = 0.92: H ALA 24 + QD1 LEU 12 OK 85 99 100 85 2.2-3.2 8938=28, 6292/8155=25...(22) H ALA 24 + QG2 VAL 25 OK 28 97 40 72 4.1-6.0 10318/3.2=23, 8938=14...(13) H ALA 24 + QD1 LEU 51 OK 26 91 50 58 3.3-5.6 3.0/8148=12, 8937/2.1=11...(13) H ASN 71 - QD1 LEU 12 far 0 77 0 - 5.2-6.5 H LEU 15 - QD1 LEU 12 far 0 95 0 - 5.9-7.1 H ASN 71 - QG2 VAL 25 far 0 74 0 - 6.1-8.9 H ASN 71 - QD1 LEU 51 far 0 67 0 - 6.1-9.1 H LEU 15 - QD1 LEU 51 far 0 86 0 - 6.8-9.9 H LEU 15 - QG2 VAL 25 far 0 92 0 - 8.3-9.9 H TRP 80 - QD1 LEU 12 far 0 81 0 - 8.9-9.9 Violated in 4 structures by 0.01 A. Peak 10846 from cnoeabs.peaks (8.92, 0.63, 25.54 ppm; 4.94 A): 2 out of 4 assignments used, quality = 1.00: H ALA 24 + QD2 LEU 12 OK 99 100 100 99 4.2-5.1 10845/2.1=60...(17) H ASN 71 + QD2 LEU 12 OK 85 88 100 96 5.2-5.9 6990/9877=65...(6) H LEU 15 - QD2 LEU 12 far 0 87 0 - 6.6-7.2 H TRP 80 - QD2 LEU 12 far 0 68 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 10848 from cnoeabs.peaks (8.55, 5.36, 59.20 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.99: H VAL 14 + HA VAL 14 OK 99 99 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 10850 from cnoeabs.peaks (0.80, 5.36, 59.20 ppm; 5.79 A): 3 out of 8 assignments used, quality = 1.00: QG2 ILE 23 + HA VAL 14 OK 100 100 100 100 2.3-3.3 10770=100, 10804/3.6=78...(18) QG2 VAL 102 + HA VAL 14 OK 63 63 100 100 6.2-6.7 ~8095=79, ~8527=76...(13) HG LEU 15 + HA VAL 14 OK 47 59 100 79 5.4-6.7 6152/3.6=36, ~382=25...(7) QD1 LEU 17 - HA VAL 14 lone 6 70 55 15 6.5-7.8 11189/3.6=10, 390/344=3 QG2 ILE 90 - HA VAL 14 far 5 91 5 - 7.1-14.7 QG2 VAL 69 - HA VAL 14 far 0 88 0 - 9.0-9.6 QD1 ILE 11 - HA VAL 14 far 0 65 0 - 9.3-10.1 QD1 LEU 109 - HA VAL 14 far 0 59 0 - 9.5-17.7 Violated in 0 structures by 0.00 A. Peak 10851 from cnoeabs.peaks (0.27, 5.36, 59.20 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.84: QG2 VAL 76 + HA VAL 14 OK 84 84 100 100 5.6-6.4 ~10930=84, 9955/3.2=63...(14) Violated in 7 structures by 0.06 A. Peak 10852 from cnoeabs.peaks (1.77, 0.50, 23.02 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: HB ILE 23 + QG2 VAL 14 OK 100 100 100 100 2.6-3.5 3.0/8084=76, ~10770=49...(17) Violated in 0 structures by 0.00 A. Peak 10853 from cnoeabs.peaks (0.24, 0.95, 22.15 ppm; 4.42 A): 1 out of 4 assignments used, quality = 0.96: QG1 VAL 102 + QG1 VAL 14 OK 96 96 100 100 3.2-3.8 8095/2.1=98, ~10303=63...(18) QG1 VAL 102 - QG1 VAL 25 far 0 45 0 - 6.0-7.7 HG2 LYS 98 - QG1 VAL 14 far 0 99 0 - 6.5-10.0 QG1 VAL 102 - QG2 THR 74 far 0 48 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 10854 from cnoeabs.peaks (0.29, 0.50, 23.02 ppm; 3.05 A): 2 out of 3 assignments used, quality = 0.99: QG2 VAL 76 + QG2 VAL 14 OK 99 100 100 99 2.4-3.3 9955=67, 8505/8527=52...(23) QG1 VAL 21 + QG2 VAL 14 OK 39 93 50 83 4.0-5.4 2.1/8120=28, 8119=25...(13) HG2 LYS 98 - QG2 VAL 14 far 0 61 0 - 7.1-10.7 Violated in 1 structures by 0.01 A. Peak 10855 from cnoeabs.peaks (6.92, 2.36, 42.84 ppm; 6.00 A): 2 out of 4 assignments used, quality = 1.00: H LEU 17 + HB3 LEU 17 OK 100 100 100 100 2.2-2.5 4.0=100 QD PHE 41 + HB3 LEU 17 OK 93 93 100 100 4.7-6.5 ~11146=71, ~11145=61...(12) HE22 GLN 19 - HB3 LEU 17 poor 11 96 45 25 5.2-10.0 6239/8541=18, ~8864=7 HD22 ASN 108 - HB3 LEU 17 far 0 68 0 - 9.5-23.3 Violated in 0 structures by 0.00 A. Peak 10856 from cnoeabs.peaks (8.37, 1.86, 42.84 ppm; 4.44 A): 3 out of 5 assignments used, quality = 0.99: H ALA 73 + HB3 LEU 12 OK 85 85 100 100 4.6-5.0 8488/3.1=78, ~8078=37...(28) H VAL 103 + HB3 LEU 12 OK 80 88 100 91 3.6-4.1 7288=44, 2876/11265=39...(9) H ASP 18 + HB2 LEU 17 OK 74 75 100 99 1.9-2.3 4.6=90, 6663/3.0=31...(8) H GLU 110 - HB2 LEU 17 far 0 97 0 - 7.6-24.4 H ILE 77 - HB3 LEU 12 far 0 73 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 10859 from cnoeabs.peaks (8.66, -0.02, 33.22 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.94: H VAL 21 + HB VAL 21 OK 94 94 100 100 2.6-3.5 4.0=100 Violated in 0 structures by 0.00 A. Peak 10860 from cnoeabs.peaks (11.11, 0.31, 20.01 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.95: HE1 TRP 42 + QG1 VAL 21 OK 95 98 100 97 2.0-3.2 10861/2.1=65...(10) Violated in 0 structures by 0.00 A. Peak 10861 from cnoeabs.peaks (11.11, 0.70, 22.15 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.96: HE1 TRP 42 + QG2 VAL 21 OK 96 100 100 96 4.5-5.6 10860/2.1=82, ~10714=43...(6) Violated in 18 structures by 0.37 A. Peak 10862 from cnoeabs.peaks (6.91, 0.31, 20.01 ppm; 4.58 A): 3 out of 5 assignments used, quality = 0.95: H LEU 17 + QG1 VAL 21 OK 79 99 100 80 5.1-5.8 8841/3.2=57...(5) HH2 TRP 80 + QG1 VAL 21 OK 63 68 100 93 4.0-5.3 2.5/10863=44...(10) QD PHE 41 + QG1 VAL 21 OK 35 99 60 59 5.1-6.7 4.6/8880=43...(6) HZ PHE 99 - QG1 VAL 21 far 0 91 0 - 7.2-9.7 HE22 GLN 19 - QG1 VAL 21 far 0 85 0 - 8.6-10.9 Violated in 1 structures by 0.00 A. Peak 10863 from cnoeabs.peaks (6.80, 0.31, 20.01 ppm; 4.18 A): 2 out of 3 assignments used, quality = 0.99: HZ2 TRP 80 + QG1 VAL 21 OK 97 99 100 98 3.0-5.0 ~10519=35, ~10520=31...(17) HD1 TRP 42 + QG1 VAL 21 OK 77 79 100 97 1.8-2.6 2.6/10860=62, 10714=42...(11) HZ PHE 41 - QG1 VAL 21 far 0 71 0 - 7.5-9.9 Violated in 0 structures by 0.00 A. Peak 10864 from cnoeabs.peaks (8.44, 0.70, 22.15 ppm; 3.66 A): 1 out of 6 assignments used, quality = 0.81: H ALA 22 + QG2 VAL 21 OK 81 90 100 90 1.9-2.8 4.3=62, 576/3.2=44...(8) H ASN 78 - QG2 VAL 21 far 0 94 0 - 5.9-7.1 H ASP 18 - QG2 VAL 21 far 0 70 0 - 6.1-7.5 H ASP 82 - QG2 VAL 21 far 0 84 0 - 7.0-8.2 H TRP 48 - QG2 VAL 21 far 0 91 0 - 7.1-8.6 H THR 74 - QG2 VAL 21 far 0 59 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 10865 from cnoeabs.peaks (6.91, 0.70, 22.15 ppm; 5.49 A): 3 out of 5 assignments used, quality = 1.00: H LEU 17 + QG2 VAL 21 OK 98 99 100 100 2.7-3.9 3.6/10988=78...(9) HH2 TRP 80 + QG2 VAL 21 OK 63 68 95 98 5.4-7.0 5.0/10520=54, ~10783=49...(10) QD PHE 41 + QG2 VAL 21 OK 29 99 80 36 5.6-7.5 10862/2.1=19, ~8698=15...(4) HZ PHE 99 - QG2 VAL 21 far 5 91 5 - 6.3-9.3 HE22 GLN 19 - QG2 VAL 21 far 0 85 0 - 8.7-11.1 Violated in 0 structures by 0.00 A. Peak 10866 from cnoeabs.peaks (1.30, 0.20, 23.38 ppm; 5.27 A): 1 out of 3 assignments used, quality = 0.98: HB2 LYS 13 + QB ALA 24 OK 98 99 100 100 1.9-3.0 320/8802=62, 1.8/8797=61...(16) QB ALA 93 - QB ALA 24 far 0 96 0 - 9.5-15.7 HG12 ILE 28 - QB ALA 24 far 0 82 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 10867 from cnoeabs.peaks (1.60, 0.20, 23.38 ppm; 6.00 A): 3 out of 6 assignments used, quality = 1.00: HB3 LYS 13 + QB ALA 24 OK 100 100 100 100 1.8-3.6 1.8/10866=95...(15) HG LEU 36 + QB ALA 24 OK 48 71 100 67 6.8-7.5 6451/9194=53...(3) HB ILE 11 + QB ALA 24 OK 38 73 100 52 6.2-6.6 6119/8793=21...(9) HB2 GLN 50 - QB ALA 24 lone 8 84 55 17 6.5-8.3 ~1411=12, ~8939=4 HG13 ILE 77 - QB ALA 24 far 0 84 0 - 8.1-9.0 HB2 LEU 55 - QB ALA 24 far 0 100 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 10868 from cnoeabs.peaks (1.10, 1.97, 31.64 ppm; 3.96 A): 4 out of 16 assignments used, quality = 1.00: QG2 THR 8 + HB2 GLN 27 OK 90 91 100 99 2.7-4.8 8032/3.0=56, 8693/3.0=50...(14) QG2 THR 8 + HB3 GLN 27 OK 90 90 100 99 2.7-5.1 8032/3.0=56, 8693/3.0=50...(13) HG LEU 51 + HB VAL 69 OK 37 79 50 95 4.2-6.6 ~11169=56, 10474/2.1=28...(14) HB2 LEU 51 + HB VAL 69 OK 25 80 35 90 4.6-7.4 ~11169=39, 10474/2.1=27...(15) HG3 ARG 66 - HB VAL 69 far 0 59 0 - 7.5-8.8 HD3 LYS 98 - HB3 PRO 100 far 0 57 0 - 7.7-9.7 QG2 THR 8 - HB2 LYS 31 far 0 76 0 - 8.0-10.8 QG2 THR 5 - HB2 GLN 27 far 0 79 0 - 8.1-15.9 HG3 ARG 66 - HB2 GLN 27 far 0 82 0 - 8.7-12.0 HB VAL 14 - HB VAL 69 far 0 71 0 - 9.3-10.5 HG LEU 51 - HB2 GLN 27 far 0 100 0 - 9.3-12.1 QG2 THR 5 - HB3 GLN 27 far 0 79 0 - 9.3-15.6 QG2 THR 8 - HB VAL 69 far 0 67 0 - 9.3-10.3 HG3 ARG 66 - HB3 GLN 27 far 0 82 0 - 9.4-13.5 HG LEU 51 - HB3 GLN 27 far 0 100 0 - 9.4-13.0 HB2 LEU 51 - HB2 GLN 27 far 0 100 0 - 9.7-13.1 Violated in 1 structures by 0.00 A. Peak 10869 from cnoeabs.peaks (1.06, 4.24, 60.60 ppm; 4.45 A): 1 out of 3 assignments used, quality = 0.93: QG2 THR 8 + HA VAL 29 OK 93 93 100 100 2.9-4.0 9061/810=81, 8196/3.2=76...(11) HG12 ILE 11 - HA VAL 102 far 0 67 0 - 7.3-8.1 HG12 ILE 11 - HA VAL 29 far 0 95 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 10871 from cnoeabs.peaks (1.62, 1.15, 24.55 ppm; 3.14 A): 1 out of 7 assignments used, quality = 1.00: HD2 LYS 58 + QD1 LEU 36 OK 100 100 100 100 2.3-4.5 1.8/10873=71...(27) HB2 LEU 55 - QD1 LEU 36 far 9 92 10 - 4.0-7.2 HB2 ARG 66 - QD1 LEU 36 far 0 68 0 - 6.7-8.2 HB ILE 28 - QD1 LEU 36 far 0 100 0 - 7.3-8.1 HB ILE 11 - QD1 LEU 36 far 0 100 0 - 8.0-9.0 HB2 GLN 50 - QD1 LEU 36 far 0 100 0 - 9.5-11.1 HB3 LYS 13 - QD1 LEU 36 far 0 87 0 - 9.8-11.1 Violated in 14 structures by 0.56 A. Peak 10872 from cnoeabs.peaks (1.63, 0.79, 25.52 ppm; 3.72 A): 2 out of 8 assignments used, quality = 0.98: HD2 LYS 58 + QD2 LEU 36 OK 94 99 95 100 3.0-5.7 10871/2.1=81...(32) HB2 LEU 55 + QD2 LEU 36 OK 63 81 85 93 3.0-5.7 3.1/8248=41, 3.0/9162=35...(16) HB ILE 11 - QD2 LEU 36 far 0 100 0 - 6.1-7.3 HB ILE 28 - QD2 LEU 36 far 0 98 0 - 6.6-7.4 HB2 GLN 50 - QD2 LEU 36 far 0 100 0 - 8.1-10.6 HB3 LYS 13 - QD2 LEU 36 far 0 73 0 - 8.2-10.0 HG13 ILE 67 - QD2 LEU 36 far 0 70 0 - 9.1-10.4 HB2 LEU 70 - QD2 LEU 36 far 0 84 0 - 9.2-10.1 Violated in 8 structures by 0.22 A. Peak 10873 from cnoeabs.peaks (1.35, 1.15, 24.55 ppm; 3.05 A): 1 out of 2 assignments used, quality = 0.99: HD3 LYS 58 + QD1 LEU 36 OK 99 99 100 100 2.2-4.2 1.8/10871=65, 10441=56...(27) QB ALA 64 - QD1 LEU 36 far 0 88 0 - 9.7-10.9 Violated in 14 structures by 0.31 A. Peak 10874 from cnoeabs.peaks (1.35, 0.79, 25.52 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.90: HD3 LYS 58 + QD2 LEU 36 OK 90 100 90 100 3.4-5.4 10873/2.1=82...(30) QB ALA 64 - QD2 LEU 36 far 0 92 0 - 8.6-9.4 Violated in 15 structures by 0.46 A. Peak 10876 from cnoeabs.peaks (0.20, 6.60, 133.14 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 24 + QD TYR 39 OK 99 99 100 100 2.3-4.5 8147=100, 8972/2.2=93...(12) QG1 VAL 102 - QD TYR 39 far 4 85 5 - 7.1-9.3 Violated in 0 structures by 0.00 A. Peak 10878 from cnoeabs.peaks (9.07, 7.13, 132.58 ppm; 5.34 A): 1 out of 1 assignment used, quality = 0.99: H PHE 40 + QD PHE 40 OK 99 99 100 100 2.4-3.6 4.5=100 Violated in 0 structures by 0.00 A. Peak 10879 from cnoeabs.peaks (9.29, 7.13, 132.58 ppm; 5.89 A): 2 out of 3 assignments used, quality = 0.95: H PHE 41 + QD PHE 40 OK 94 94 100 100 3.4-4.3 4.6=100 H TRP 42 + QD PHE 40 OK 23 98 25 95 7.2-7.5 4.6/6497=76...(6) H LEU 36 - QD PHE 40 far 0 96 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 10881 from cnoeabs.peaks (8.27, 7.07, 130.15 ppm; 5.51 A): 1 out of 2 assignments used, quality = 1.00: H SER 38 + QE PHE 40 OK 100 100 100 100 3.3-4.9 1090/8272=85...(11) H ALA 93 - QE PHE 99 far 0 81 0 - 9.1-13.8 Violated in 0 structures by 0.00 A. Peak 10882 from cnoeabs.peaks (8.81, 2.66, 41.01 ppm; 5.30 A): 3 out of 5 assignments used, quality = 1.00: H ILE 23 + HB2 PHE 40 OK 98 99 100 99 2.8-3.9 8562/6486=81...(8) H GLU 63 + HB3 ASP 65 OK 81 81 100 100 4.5-4.8 6820/8390=87...(6) H ALA 64 + HB3 ASP 65 OK 54 54 100 100 4.5-4.8 2.9/9691=81, 4.6/6847=78...(7) H LYS 13 - HB2 PHE 40 far 0 57 0 - 8.0-9.4 H ILE 90 - HB2 ASP 82 far 0 69 0 - 8.4-14.1 Violated in 0 structures by 0.00 A. Peak 10883 from cnoeabs.peaks (1.01, 7.13, 132.58 ppm; 5.98 A): 3 out of 3 assignments used, quality = 1.00: QG2 THR 37 + QD PHE 40 OK 97 97 100 100 4.9-5.8 ~10395=81, ~10395=79...(18) HB3 GLN 50 + QD PHE 40 OK 90 90 100 100 2.5-3.7 1.8/10752=95...(17) QG1 VAL 25 + QD PHE 40 OK 66 68 100 97 5.8-7.5 2.1/9218=44...(18) Violated in 0 structures by 0.00 A. Peak 10884 from cnoeabs.peaks (0.76, 7.13, 132.58 ppm; 5.96 A): 2 out of 6 assignments used, quality = 1.00: QD1 ILE 23 + QD PHE 40 OK 99 99 100 100 2.9-4.1 2.1/8902=99, 2.1/8903=98...(22) QG2 VAL 69 + QD PHE 40 OK 78 90 95 92 6.4-7.5 11169/10759=78...(10) HG2 LYS 52 - QD PHE 40 poor 15 66 55 41 7.1-8.5 9421/10756=11...(5) QD2 LEU 36 - QD PHE 40 far 0 72 0 - 7.5-8.6 HB3 LEU 55 - QD PHE 40 far 0 98 0 - 9.6-10.9 QD2 LEU 109 - QD PHE 40 far 0 99 0 - 9.9-21.4 Violated in 0 structures by 0.00 A. Peak 10886 from cnoeabs.peaks (1.24, 2.66, 41.01 ppm; 5.65 A): 3 out of 9 assignments used, quality = 1.00: HG13 ILE 23 + HB2 PHE 40 OK 99 99 100 100 3.1-4.6 1.8/8915=96...(16) HB2 LEU 83 + HB2 ASP 82 OK 88 88 100 100 4.9-6.3 3.1/10577=80, ~10247=71...(11) HB ILE 61 + HB3 ASP 65 OK 52 52 100 100 5.1-6.7 2.1/8284=97, ~8372=89...(7) HG2 LYS 84 - HB2 ASP 82 poor 9 60 40 38 6.1-9.0 5.1/10372=26...(3) HG12 ILE 67 - HB3 ASP 65 far 0 85 0 - 7.5-8.5 HD2 LYS 84 - HB2 ASP 82 far 0 51 0 - 7.8-10.4 HB3 LEU 15 - HB2 PHE 40 far 0 98 0 - 7.9-9.6 HG12 ILE 28 - HB3 ASP 65 far 0 57 0 - 8.8-10.0 HD2 LYS 52 - HB2 PHE 40 far 0 100 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 10887 from cnoeabs.peaks (1.71, 2.66, 41.01 ppm; 6.00 A): 3 out of 6 assignments used, quality = 1.00: HG12 ILE 23 + HB2 PHE 40 OK 100 100 100 100 2.5-3.8 8915=98, 8902/2.5=97...(18) HB3 ARG 66 + HB3 ASP 65 OK 88 89 100 99 4.3-6.3 6860/6857=97...(8) HB3 LYS 88 + HB2 ASP 82 OK 52 70 85 87 5.5-9.8 10073/10577=71...(5) HB VAL 25 - HB2 PHE 40 poor 20 100 20 - 7.2-9.4 HG LEU 55 - HB3 ASP 65 far 0 62 0 - 8.1-9.8 HG LEU 55 - HB2 PHE 40 far 0 77 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 10888 from cnoeabs.peaks (0.85, 2.66, 41.01 ppm; 5.67 A): 3 out of 13 assignments used, quality = 1.00: QD1 LEU 51 + HB2 PHE 40 OK 100 100 100 100 3.5-6.8 9220/2.5=81, ~10759=69...(20) QD1 LEU 12 + HB2 PHE 40 OK 80 100 100 80 5.7-6.9 9210/6486=31...(8) QG2 VAL 25 + HB2 PHE 40 OK 21 100 25 84 6.3-8.7 ~9218=29, ~9218=28...(9) HB2 LYS 84 - HB2 ASP 82 poor 13 82 45 34 6.3-8.2 4.0/10372=31, 3.0/10886=3 QG2 VAL 6 - HB3 ASP 65 lone 3 83 60 7 4.3-10.8 10877/11138=3, 8723/5510=2 QG1 VAL 6 - HB3 ASP 65 lone 3 86 65 6 4.4-10.1 10877/11138=2, 8723/5510=1 QD1 LEU 17 - HB2 PHE 40 lone 3 96 25 11 6.4-8.9 10905/8307=5, 9210/6486=4 QG2 VAL 25 - HB3 ASP 65 far 0 88 0 - 7.9-9.2 QD1 LEU 51 - HB3 ASP 65 far 0 88 0 - 8.5-12.8 QD2 LEU 17 - HB2 PHE 40 far 0 99 0 - 8.6-11.1 HD2 LYS 98 - HB2 ASP 82 far 0 81 0 - 8.8-11.0 HG LEU 15 - HB2 PHE 40 far 0 99 0 - 9.0-11.5 QG2 ILE 11 - HB3 ASP 65 far 0 89 0 - 9.7-10.7 Violated in 2 structures by 0.01 A. Peak 10889 from cnoeabs.peaks (4.59, 7.09, 128.43 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: HB THR 37 + HZ PHE 40 OK 100 100 100 100 2.0-3.8 10395/2.2=97...(16) Violated in 0 structures by 0.00 A. Peak 10890 from cnoeabs.peaks (4.24, 7.07, 130.15 ppm; 6.00 A): 4 out of 5 assignments used, quality = 1.00: HA SER 38 + QE PHE 40 OK 100 100 100 100 5.2-6.5 1091/8272=95...(12) HA ALA 47 + QE PHE 40 OK 98 98 100 100 4.2-5.5 ~9289=83, 9223/4.4=79...(13) HA ALA 24 + QE PHE 40 OK 95 97 100 98 2.8-4.9 8966/2.2=53, 8973/6.5=49...(16) HA VAL 102 + QE PHE 99 OK 32 81 40 100 6.4-8.2 ~10730=65, ~10162=53...(14) HB THR 74 - QE PHE 99 poor 12 77 35 45 7.1-8.6 9929/9946=26...(4) Violated in 0 structures by 0.00 A. Peak 10891 from cnoeabs.peaks (2.35, 7.09, 128.43 ppm; 5.15 A): 1 out of 4 assignments used, quality = 1.00: HG2 GLU 54 + HZ PHE 40 OK 100 100 100 100 1.9-2.4 1.8/10765=87...(25) HG2 GLU 56 - HZ PHE 40 far 0 59 0 - 9.4-11.7 HB2 PHE 41 - HZ PHE 40 far 0 61 0 - 9.5-11.7 HB2 ASP 26 - HZ PHE 40 far 0 85 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 10892 from cnoeabs.peaks (2.25, 7.09, 128.43 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLU 54 + HZ PHE 40 OK 100 100 100 100 2.7-3.9 1.8/10764=99...(22) HB3 GLN 49 - HZ PHE 40 far 0 100 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 10893 from cnoeabs.peaks (0.98, 7.09, 128.43 ppm; 6.00 A): 2 out of 2 assignments used, quality = 1.00: QG2 THR 37 + HZ PHE 40 OK 97 97 100 100 2.3-4.4 2.1/10760=89, ~10395=81...(21) QG1 VAL 25 + HZ PHE 40 OK 92 99 95 97 4.1-7.6 10400/2.2=37...(19) Violated in 0 structures by 0.00 A. Peak 10894 from cnoeabs.peaks (2.37, 1.57, 26.05 ppm; 5.67 A): 2 out of 8 assignments used, quality = 1.00: HB2 PHE 41 + HG3 ARG 44 OK 98 99 100 100 2.1-6.4 10896/2.9=70, ~10902=70...(11) HB2 PHE 41 + HG2 ARG 44 OK 98 98 100 100 2.6-6.6 10896/2.9=70, ~10902=70...(11) HB3 LEU 17 - HG3 ARG 44 far 5 99 5 - 6.7-12.5 HG2 GLN 50 - HG2 ARG 44 far 5 94 5 - 7.1-12.3 HB3 LEU 17 - HG2 ARG 44 far 0 99 0 - 7.6-11.4 HG2 GLN 50 - HG3 ARG 44 far 0 94 0 - 8.3-12.4 HG3 GLN 19 - HG3 ARG 44 far 0 91 0 - 8.8-15.5 HG3 GLN 19 - HG2 ARG 44 far 0 91 0 - 8.9-15.2 Violated in 0 structures by 0.00 A. Peak 10895 from cnoeabs.peaks (2.20, 1.57, 26.05 ppm; 5.31 A): 2 out of 3 assignments used, quality = 0.61: HB2 ASN 20 + HG2 ARG 44 OK 39 98 70 56 2.7-9.3 10897/2.9=41...(3) HB2 ASN 20 + HG3 ARG 44 OK 36 99 65 56 3.6-9.5 10897/2.9=41...(3) HG2 GLU 110 - HG3 ARG 44 far 0 70 0 - 9.2-33.2 Violated in 8 structures by 0.67 A. Peak 10896 from cnoeabs.peaks (2.39, 1.62, 30.40 ppm; 5.37 A): 1 out of 4 assignments used, quality = 1.00: HB2 PHE 41 + HB2 ARG 44 OK 100 100 100 100 2.0-5.1 1.8/10899=95, ~10902=78...(12) HG2 GLN 50 - HB2 ARG 44 far 0 100 0 - 7.4-10.7 HB3 LEU 17 - HB2 ARG 44 far 0 85 0 - 8.2-11.6 HG2 GLN 19 - HB2 ARG 44 far 0 63 0 - 8.7-13.6 Violated in 0 structures by 0.00 A. Peak 10897 from cnoeabs.peaks (2.22, 1.62, 30.40 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.51: HB2 ASN 20 + HB2 ARG 44 OK 51 97 75 70 4.5-8.2 11055/10899=37...(4) HB2 GLN 19 - HB2 ARG 44 far 0 61 0 - 7.7-12.7 Violated in 12 structures by 0.72 A. Peak 10899 from cnoeabs.peaks (3.02, 1.62, 30.40 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: HB3 PHE 41 + HB2 ARG 44 OK 100 100 100 100 2.0-4.0 10902/1.8=84...(12) Violated in 0 structures by 0.00 A. Peak 10902 from cnoeabs.peaks (3.02, 1.89, 30.40 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.97: HB3 PHE 41 + HB3 ARG 44 OK 97 100 100 97 2.2-5.1 10899/1.8=72...(7) Violated in 3 structures by 0.05 A. Peak 10903 from cnoeabs.peaks (3.02, 1.57, 26.05 ppm; 3.71 A): 2 out of 2 assignments used, quality = 1.00: HB3 PHE 41 + HG3 ARG 44 OK 94 100 100 94 2.2-4.9 10902/2.9=46...(11) HB3 PHE 41 + HG2 ARG 44 OK 94 100 100 94 2.0-4.9 10902/2.9=46...(11) Violated in 0 structures by 0.00 A. Peak 10904 from cnoeabs.peaks (0.51, 1.43, 20.20 ppm; 4.67 A): 3 out of 4 assignments used, quality = 1.00: HG12 ILE 77 + QB ALA 47 OK 99 100 100 99 3.9-5.1 2.1/8304=95...(8) QD2 LEU 51 + QB ALA 47 OK 75 81 100 93 4.0-5.3 9405/5.0=40...(15) QG2 VAL 14 + QB ALA 47 OK 63 100 100 63 5.2-5.9 8119/9293=28...(7) HB2 LYS 52 - QB ALA 47 far 0 73 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 10905 from cnoeabs.peaks (0.86, 1.43, 20.20 ppm; 6.00 A): 4 out of 10 assignments used, quality = 1.00: QD1 LEU 51 + QB ALA 47 OK 99 100 100 99 2.7-5.9 9220/9289=73...(14) QD1 LEU 12 + QB ALA 47 OK 87 98 100 88 4.7-5.1 9210/9211=31...(11) QG2 VAL 25 + QB ALA 47 OK 45 99 100 46 6.0-7.4 9220/9289=22...(5) QD1 LEU 17 + QB ALA 47 OK 21 90 95 25 5.6-7.5 11148/9293=11...(4) QD2 LEU 17 - QB ALA 47 far 5 96 5 - 7.5-9.3 QG2 VAL 102 - QB ALA 47 far 0 93 0 - 7.9-8.8 HG LEU 15 - QB ALA 47 far 0 95 0 - 8.3-10.1 QG1 VAL 69 - QB ALA 47 far 0 70 0 - 8.6-9.2 QG1 VAL 103 - QB ALA 47 far 0 98 0 - 8.7-11.3 QG2 VAL 103 - QB ALA 47 far 0 63 0 - 8.7-11.3 Violated in 0 structures by 0.00 A. Peak 10906 from cnoeabs.peaks (1.24, 3.46, 57.68 ppm; 5.16 A): 1 out of 5 assignments used, quality = 1.00: HD2 LYS 52 + HA GLN 49 OK 100 100 100 100 1.8-3.0 9422=92, 3.4/1356=81...(14) HD2 LYS 52 - HA LEU 51 far 0 71 0 - 6.9-7.5 HG13 ILE 23 - HA LEU 51 far 0 70 0 - 7.1-8.5 HG13 ILE 23 - HA GLN 49 far 0 99 0 - 8.6-9.5 HB ILE 61 - HA LEU 51 far 0 41 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 10907 from cnoeabs.peaks (1.15, 3.46, 57.68 ppm; 5.06 A): 2 out of 10 assignments used, quality = 1.00: HD3 LYS 52 + HA GLN 49 OK 99 99 100 100 2.2-3.6 3.4/1356=79, 1.8/9422=79...(13) HG LEU 51 + HA LEU 51 OK 36 36 100 100 2.2-3.7 4.3=100 HG LEU 51 - HA GLN 49 poor 19 59 45 71 4.8-7.8 4.8/6616=31, 3.0/1459=28...(6) HD3 LYS 52 - HA LEU 51 far 0 70 0 - 6.8-7.7 QD1 LEU 36 - HA LEU 51 far 0 72 0 - 7.2-8.3 HB2 LEU 12 - HA LEU 51 far 0 47 0 - 7.2-9.0 HG3 ARG 66 - HA LEU 51 far 0 63 0 - 8.5-10.1 HG3 LYS 13 - HA LEU 51 far 0 72 0 - 8.9-12.3 HG3 ARG 66 - HA GLN 49 far 0 94 0 - 9.0-12.2 HG2 LYS 13 - HA LEU 51 far 0 72 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 10908 from cnoeabs.peaks (2.66, 0.86, 23.70 ppm; 6.00 A): 7 out of 11 assignments used, quality = 1.00: HB2 PHE 40 + QD1 LEU 51 OK 100 100 100 100 3.5-6.8 2.5/9220=81, ~10759=75...(20) HB3 PHE 10 + QG2 VAL 25 OK 83 83 100 100 2.7-4.5 8044/2.1=100, ~8154=96...(21) HB2 PHE 40 + QD1 LEU 12 OK 80 94 100 85 5.7-6.9 10888=36, 6486/9210=34...(8) HG3 GLN 72 + QD1 LEU 12 OK 69 69 100 100 3.4-5.6 ~9880=90, 9881/2.1=79...(26) HB2 PHE 40 + QG2 VAL 25 OK 43 83 60 86 6.3-8.7 ~9218=32, ~9218=31...(9) HG3 GLN 72 + QG2 VAL 25 OK 24 58 95 43 5.1-8.2 9873/10921=17...(6) HB3 PHE 10 + QD1 LEU 51 OK 21 100 50 41 5.5-8.6 8044/680=27, 2.5/8723=10...(4) HB3 PHE 10 - QD1 LEU 12 lone 13 94 100 14 6.5-7.1 8719/9402=9...(3) HG3 GLN 72 - QD1 LEU 51 lone 6 79 65 12 6.1-9.1 9807/2186=6, 2314/11167=4 HB3 ASP 65 - QG2 VAL 25 far 0 80 0 - 7.9-9.2 HB3 ASP 65 - QD1 LEU 51 far 0 99 0 - 8.5-12.8 Violated in 0 structures by 0.00 A. Peak 10909 from cnoeabs.peaks (3.38, 0.86, 23.70 ppm; 4.79 A): 3 out of 9 assignments used, quality = 0.86: HB3 PHE 40 + QD1 LEU 51 OK 59 99 60 99 4.3-7.7 2.5/9220=74, ~10759=51...(17) HB3 TRP 48 + QD1 LEU 51 OK 49 100 50 98 3.9-7.2 10910/2.1=67, ~9320=51...(12) HB3 TRP 48 + QD1 LEU 12 OK 35 93 75 50 5.4-7.3 3.0/9317=23...(6) HA ILE 77 - QD1 LEU 12 far 0 91 0 - 6.3-7.5 HB3 PHE 40 - QD1 LEU 12 far 0 92 0 - 6.9-8.3 HB3 TRP 48 - QG2 VAL 25 far 0 82 0 - 7.5-9.7 HB3 PHE 40 - QG2 VAL 25 far 0 80 0 - 7.6-9.8 HA ILE 77 - QD1 LEU 51 far 0 99 0 - 7.7-11.0 HA ILE 77 - QG2 VAL 25 far 0 80 0 - 9.9-12.9 Violated in 9 structures by 0.28 A. Peak 10910 from cnoeabs.peaks (3.40, 0.48, 25.53 ppm; 5.06 A): 1 out of 3 assignments used, quality = 0.94: HB3 TRP 48 + QD2 LEU 51 OK 94 100 95 100 3.9-6.6 3.0/9405=83...(15) HB3 PHE 40 - QD2 LEU 51 poor 20 100 20 - 5.9-7.4 HA ILE 77 - QD2 LEU 51 far 0 100 0 - 7.8-8.7 Violated in 11 structures by 0.29 A. Peak 10911 from cnoeabs.peaks (0.97, 0.48, 25.53 ppm; 3.46 A): 2 out of 8 assignments used, quality = 0.94: QG1 VAL 25 + QD2 LEU 51 OK 88 100 95 93 2.7-5.1 8948=31, 2.1/1480=28...(23) QG2 THR 37 + QD2 LEU 51 OK 47 79 80 75 4.1-5.6 8259=20, ~9193=15...(13) HG3 LYS 52 - QD2 LEU 51 poor 16 81 20 - 4.1-7.6 QG1 VAL 76 - QD2 LEU 51 far 0 82 0 - 5.3-6.9 QG1 VAL 14 - QD2 LEU 51 far 0 92 0 - 6.5-7.8 QG2 THR 74 - QD2 LEU 51 far 0 100 0 - 6.5-8.0 HB2 LEU 15 - QD2 LEU 51 far 0 99 0 - 8.0-10.0 HG13 ILE 28 - QD2 LEU 51 far 0 97 0 - 8.7-11.9 Violated in 19 structures by 0.40 A. Peak 10912 from cnoeabs.peaks (2.87, 3.71, 57.04 ppm; 6.00 A): 2 out of 3 assignments used, quality = 1.00: HE2 LYS 58 + HA LEU 55 OK 100 100 100 100 2.2-5.1 3.0/9565=94...(19) HD3 ARG 66 + HA LEU 55 OK 65 65 100 100 3.6-5.4 9526/9527=55, ~9714=40...(32) HE3 LYS 88 - HA GLN 96 far 0 82 0 - 9.6-15.8 Violated in 0 structures by 0.00 A. Peak 10913 from cnoeabs.peaks (0.10, 1.74, 25.56 ppm; 5.37 A): 2 out of 3 assignments used, quality = 1.00: QD1 ILE 61 + HG LEU 55 OK 100 100 100 100 4.1-6.3 9511/2.1=93, 8351/2.1=78...(25) QB ALA 22 + HG12 ILE 23 OK 65 66 100 100 4.6-5.4 3.7/6286=71, ~8910=63...(12) QD1 LEU 15 - HG12 ILE 23 far 4 75 5 - 6.1-9.6 Violated in 0 structures by 0.00 A. Peak 10914 from cnoeabs.peaks (0.00, 7.19, 127.30 ppm; 5.78 A): 2 out of 2 assignments used, quality = 0.84: HG13 ILE 61 + HD1 TRP 60 OK 69 69 100 100 4.5-7.2 2.1/9603=92, ~9601=78...(12) HG12 ILE 61 + HD1 TRP 60 OK 49 61 80 100 4.4-7.7 2.1/9603=92, ~9601=78...(12) Violated in 5 structures by 0.05 A. Peak 10915 from cnoeabs.peaks (2.93, 7.30, 120.80 ppm; 5.63 A): 2 out of 4 assignments used, quality = 0.84: HB2 TRP 60 + HE3 TRP 60 OK 70 70 100 100 4.1-4.2 4.2=100 HE2 LYS 52 + HE3 TRP 48 OK 48 48 100 100 3.3-4.5 9440/2.5=95, 9439/4.3=81...(16) HD3 ARG 66 - HE3 TRP 60 far 0 84 0 - 8.1-11.0 HD3 ARG 66 - HE3 TRP 48 far 0 38 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 10916 from cnoeabs.peaks (2.26, 7.30, 120.80 ppm; 5.64 A): 2 out of 2 assignments used, quality = 0.63: HB3 GLN 49 + HE3 TRP 48 OK 51 51 100 100 3.1-5.0 9367/9352=79, 9359=71...(5) HG2 GLN 49 + HE3 TRP 48 OK 24 25 100 98 2.3-6.1 4.9/9352=67, 4.0/8316=61...(4) Violated in 0 structures by 0.00 A. Peak 10917 from cnoeabs.peaks (0.07, 7.30, 120.80 ppm; 6.00 A): 3 out of 3 assignments used, quality = 0.97: QD1 ILE 61 + HE3 TRP 60 OK 81 81 100 100 2.7-4.7 10455/6784=77...(14) HG12 ILE 61 + HE3 TRP 60 OK 68 70 100 97 3.3-5.8 3.8/10891=65...(11) HG13 ILE 61 + HE3 TRP 60 OK 60 61 100 97 3.1-6.0 3.8/10891=65...(11) Violated in 0 structures by 0.00 A. Peak 10919 from cnoeabs.peaks (0.79, 1.71, 29.68 ppm; 5.69 A): 4 out of 6 assignments used, quality = 1.00: QD1 ILE 67 + HB3 ARG 66 OK 99 99 100 100 2.3-5.7 11166/2.9=99...(21) QG2 VAL 69 + HB3 ARG 66 OK 98 98 100 100 3.7-5.0 ~8454=76, ~2175=69...(17) HB3 LEU 55 + HB3 ARG 66 OK 88 88 100 100 2.3-4.6 11165/2.9=49...(57) QD2 LEU 36 + HB3 ARG 66 OK 65 100 95 68 4.9-7.6 8248/9709=28...(7) HG2 LYS 52 - HB3 ARG 66 poor 19 100 30 65 5.9-9.4 10432/9708=28...(7) QD1 ILE 23 - HB3 ARG 66 far 0 61 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 10920 from cnoeabs.peaks (0.78, 1.59, 29.68 ppm; 5.13 A): 8 out of 15 assignments used, quality = 1.00: QG2 VAL 69 + HB2 ARG 66 OK 100 100 100 100 3.4-4.7 ~8454=64, 8455/3.0=64...(21) HB3 LEU 55 + HB2 ARG 66 OK 98 98 100 100 1.8-2.9 11165/2.9=48, 1673=46...(59) QD1 ILE 67 + HB2 ARG 66 OK 93 93 100 100 3.8-5.8 11166/2.9=91...(24) QD2 LEU 36 + HB2 ARG 66 OK 66 99 100 67 4.9-6.1 8248/1697=15...(10) QG2 ILE 23 + HG13 ILE 77 OK 65 65 100 100 2.1-3.0 ~8513=49, ~8936=40...(20) QD2 LEU 36 + HB3 LYS 58 OK 62 63 100 100 4.6-5.7 10874/3.6=82...(18) QD1 ILE 23 + HG13 ILE 77 OK 56 56 100 100 2.9-4.0 8936/3.1=63, ~8513=60...(17) HB3 LEU 55 + HB3 LYS 58 OK 47 60 85 94 5.0-6.9 ~9564=43, ~9563=43...(18) HG2 LYS 52 - HB2 ARG 66 far 15 99 15 - 6.2-8.5 QG2 VAL 69 - HG13 ILE 77 far 0 78 0 - 8.1-9.8 QG2 VAL 69 - HB3 LYS 58 far 0 64 0 - 8.6-9.9 QG2 ILE 90 - HG13 ILE 77 far 0 78 0 - 8.7-17.6 QD1 ILE 23 - HB2 ARG 66 far 0 81 0 - 8.8-10.4 QD1 ILE 67 - HB3 LYS 58 far 0 55 0 - 9.1-12.1 HG2 LYS 52 - HG13 ILE 77 far 0 75 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 10921 from cnoeabs.peaks (0.85, 3.86, 65.82 ppm; 3.24 A): 3 out of 7 assignments used, quality = 0.98: QD1 LEU 12 + HA VAL 69 OK 89 99 100 89 3.6-4.4 8077/3.0=21...(21) QG1 VAL 69 + HA VAL 69 OK 61 61 100 100 2.4-2.7 3.2=100 QG2 VAL 25 + HA VAL 69 OK 45 100 90 50 3.8-6.6 8077/3.0=15, 1482/3.0=12...(10) QG2 VAL 102 - HA VAL 69 far 5 96 5 - 4.7-5.9 QD1 LEU 51 - HA VAL 69 far 0 100 0 - 5.2-7.7 QG2 ILE 11 - HA VAL 69 far 0 100 0 - 5.2-5.9 QG1 VAL 103 - HA VAL 69 far 0 95 0 - 6.3-9.3 Violated in 0 structures by 0.00 A. Peak 10922 from cnoeabs.peaks (2.37, 4.18, 58.89 ppm; 3.62 A): 1 out of 3 assignments used, quality = 0.93: HG2 GLU 75 + HA GLN 72 OK 93 100 95 98 2.8-5.3 9942=71, 1.8/9943=67...(9) HB2 GLU 101 - HA GLN 72 far 5 96 5 - 5.0-9.4 HB2 PRO 100 - HA GLN 72 far 0 100 0 - 6.4-11.2 Violated in 8 structures by 0.21 A. Peak 10923 from cnoeabs.peaks (2.60, 4.18, 58.89 ppm; 3.25 A): 2 out of 2 assignments used, quality = 0.98: HG3 GLU 75 + HA GLN 72 OK 93 99 100 94 2.0-4.6 1.8/10922=59, 9943=59...(8) HG3 GLN 72 + HA GLN 72 OK 69 70 100 100 3.0-3.6 1.8/2304=67, 2313=59...(20) Violated in 12 structures by 0.10 A. Peak 10926 from cnoeabs.peaks (6.90, 2.27, 29.55 ppm; 4.52 A): 3 out of 7 assignments used, quality = 0.93: HZ PHE 99 + HB2 GLU 75 OK 68 69 100 98 2.4-5.7 ~9945=34, 2.2/10499=33...(20) HZ PHE 99 + HB3 GLU 75 OK 64 70 95 98 2.5-6.1 ~9945=34, 2.2/10499=33...(18) HE22 GLN 19 + HB2 GLN 19 OK 41 42 100 100 1.9-5.3 4.5=100 HH2 TRP 80 - HB2 GLN 19 poor 18 65 40 68 5.3-8.8 ~10513=38, ~10513=33 QD PHE 41 - HB2 GLN 19 far 8 79 10 - 5.2-10.1 HZ PHE 99 - HB3 GLN 72 far 0 55 0 - 6.1-9.1 H LEU 17 - HB2 GLN 19 far 0 62 0 - 6.9-8.6 Violated in 0 structures by 0.00 A. Peak 10927 from cnoeabs.peaks (0.80, 0.29, 21.33 ppm; 3.01 A): 4 out of 13 assignments used, quality = 0.94: QD2 LEU 36 + QD2 LEU 55 OK 58 62 100 93 1.7-2.4 8248=48, 2.1/8250=24...(21) QG2 ILE 23 + QG2 VAL 76 OK 54 100 65 84 3.7-4.7 10929/2.1=39, 8141=30...(14) QG2 VAL 69 + QD2 LEU 55 OK 46 55 100 83 2.8-3.8 ~8451=31, 8450/2.1=26...(14) HB3 LEU 55 + QD2 LEU 55 OK 43 45 100 96 2.2-3.2 3.1=88, 4.0/6707=19...(18) QG2 ILE 90 - QG2 VAL 76 far 0 96 0 - 5.7-13.3 QD1 ILE 67 - QD2 LEU 55 far 0 62 0 - 6.0-7.5 HG2 LYS 52 - QD2 LEU 55 far 0 63 0 - 6.1-7.6 QG2 VAL 69 - QG2 VAL 76 far 0 95 0 - 7.1-7.9 QD1 ILE 11 - QD2 LEU 55 far 0 41 0 - 7.1-8.0 QG2 ILE 28 - QD2 LEU 55 far 0 58 0 - 8.2-9.4 QG2 ILE 23 - QD2 LEU 55 far 0 62 0 - 8.4-9.4 QD1 ILE 11 - QG2 VAL 76 far 0 77 0 - 8.7-9.3 QD1 LEU 17 - QG2 VAL 76 far 0 57 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 10928 from cnoeabs.peaks (1.13, 0.29, 21.33 ppm; 4.77 A): 6 out of 15 assignments used, quality = 1.00: HB VAL 14 + QG2 VAL 76 OK 100 100 100 100 3.7-4.7 10930/2.1=96...(14) HG3 ARG 66 + QD2 LEU 55 OK 60 63 95 100 4.4-6.4 9712/2.1=56, ~9710=37...(45) QD1 LEU 36 + QD2 LEU 55 OK 52 53 100 100 3.0-4.0 2.1/8248=48...(24) HG LEU 51 + QD2 LEU 55 OK 48 54 95 94 3.6-6.3 10429/2.1=36...(20) HB2 LEU 51 + QD2 LEU 55 OK 42 46 100 92 4.2-6.1 ~10429=23, 3.1/9955=22...(20) HD3 LYS 98 + QG2 VAL 76 OK 24 96 50 49 5.3-7.4 10148/10168=27...(4) HB2 LYS 98 - QG2 VAL 76 far 5 95 5 - 5.5-8.5 HD3 LYS 52 - QD2 LEU 55 far 0 44 0 - 7.3-9.1 HG3 LYS 13 - QD2 LEU 55 far 0 54 0 - 7.7-10.9 HG2 LYS 13 - QD2 LEU 55 far 0 54 0 - 7.8-9.7 HG2 LYS 13 - QG2 VAL 76 far 0 93 0 - 8.1-8.7 QG2 THR 5 - QD2 LEU 55 far 0 63 0 - 8.2-14.7 HG3 LYS 13 - QG2 VAL 76 far 0 93 0 - 8.3-9.7 HB2 LEU 51 - QG2 VAL 76 far 0 84 0 - 9.2-10.2 HG LEU 51 - QG2 VAL 76 far 0 93 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 10929 from cnoeabs.peaks (0.80, 0.94, 21.61 ppm; 2.88 A): 2 out of 14 assignments used, quality = 0.93: QG2 ILE 23 + QG1 VAL 76 OK 85 100 100 85 2.6-3.3 11149/8500=46, 764=25...(13) QG2 VAL 102 + QG1 VAL 76 OK 54 65 100 82 2.9-3.6 10211/2.1=36, ~8505=30...(12) QG2 ILE 90 - QG1 VAL 76 far 4 90 5 - 4.3-12.1 QG2 VAL 69 - QG1 VAL 76 far 0 87 0 - 6.7-8.5 QG2 ILE 23 - QG2 THR 74 far 0 90 0 - 6.8-7.4 QG2 VAL 102 - QG2 THR 74 far 0 53 0 - 7.0-7.7 QD1 LEU 17 - QG1 VAL 76 far 0 71 0 - 7.4-9.5 QD1 ILE 67 - QG2 THR 74 far 0 90 0 - 7.7-9.6 QG2 VAL 69 - QG2 THR 74 far 0 73 0 - 7.8-8.2 QD2 LEU 17 - QG1 VAL 76 far 0 57 0 - 8.3-10.3 HG2 LYS 52 - QG2 THR 74 far 0 87 0 - 8.3-10.5 HG LEU 15 - QG1 VAL 76 far 0 61 0 - 8.4-9.6 QD1 ILE 11 - QG1 VAL 76 far 0 63 0 - 9.3-10.1 HB2 LYS 84 - QG1 VAL 76 far 0 68 0 - 9.4-11.7 Violated in 5 structures by 0.01 A. Peak 10930 from cnoeabs.peaks (1.14, 0.94, 21.61 ppm; 3.10 A): 1 out of 10 assignments used, quality = 0.85: HB VAL 14 + QG1 VAL 76 OK 85 94 100 91 3.1-4.1 2.1/356=35, 350=24...(18) HD3 LYS 98 - QG1 VAL 76 far 0 82 0 - 6.0-9.4 HB2 LYS 98 - QG1 VAL 76 far 0 100 0 - 6.2-9.3 HD3 LYS 52 - QG2 THR 74 far 0 82 0 - 7.6-9.7 HB2 LEU 51 - QG1 VAL 76 far 0 63 0 - 7.9-10.4 HG2 LYS 13 - QG1 VAL 76 far 0 99 0 - 8.1-8.8 HG3 LYS 13 - QG1 VAL 76 far 0 99 0 - 8.1-9.5 HG LEU 51 - QG1 VAL 76 far 0 77 0 - 8.2-10.3 HB2 LEU 51 - QG2 THR 74 far 0 52 0 - 8.9-10.5 HG LEU 51 - QG2 THR 74 far 0 64 0 - 8.9-11.4 Violated in 19 structures by 0.25 A. Peak 10931 from cnoeabs.peaks (0.94, 3.65, 64.29 ppm; 5.04 A): 2 out of 4 assignments used, quality = 1.00: HG13 ILE 28 + HB2 SER 9 OK 99 99 100 100 1.8-5.3 ~8173=60, 8707/4.3=54...(28) HG13 ILE 28 + HB3 SER 9 OK 99 99 100 100 1.9-5.8 ~8173=60, 8707/4.3=54...(28) QG1 VAL 25 - HB2 SER 9 far 0 77 0 - 6.9-8.5 QG1 VAL 25 - HB3 SER 9 far 0 77 0 - 7.2-9.3 Violated in 0 structures by 0.00 A. Peak 10932 from cnoeabs.peaks (1.26, 3.65, 64.29 ppm; 4.67 A): 2 out of 2 assignments used, quality = 1.00: HG12 ILE 28 + HB2 SER 9 OK 100 100 100 100 1.9-4.4 9039/3.0=59, ~8173=51...(26) HG12 ILE 28 + HB3 SER 9 OK 100 100 100 100 2.0-4.5 9039/3.0=59, ~8173=51...(26) Violated in 0 structures by 0.00 A. Peak 10933 from cnoeabs.peaks (-0.03, 0.66, 13.00 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.74: QB ALA 95 + QD1 ILE 90 OK 74 99 75 100 1.9-7.0 10124=98, 2.1/8522=79...(16) HB VAL 21 - QD1 ILE 90 far 0 98 0 - 7.4-13.5 Violated in 9 structures by 0.74 A. Peak 10934 from cnoeabs.peaks (7.47, -0.02, 15.59 ppm; 4.47 A): 2 out of 2 assignments used, quality = 0.79: HZ2 TRP 16 + QB ALA 95 OK 70 100 90 78 2.6-9.8 10686/10124=55...(5) HZ3 TRP 16 + QB ALA 95 OK 29 77 70 54 2.9-12.5 6.6/10927=22...(5) Violated in 3 structures by 0.38 A. Peak 10935 from cnoeabs.peaks (4.01, 2.20, 34.24 ppm; 6.00 A): 1 out of 3 assignments used, quality = 1.00: HA ALA 93 + HG3 GLN 96 OK 100 100 100 100 2.5-3.2 2583/3.0=99, 2582/3.0=96...(11) HA2 GLY 106 - HG3 GLN 96 poor 9 100 40 22 6.3-13.5 11023/11029=20 HA ALA 93 - HG3 GLN 89 far 0 56 0 - 9.6-15.5 Violated in 0 structures by 0.00 A. Peak 10936 from cnoeabs.peaks (7.79, 3.12, 39.70 ppm; 5.48 A): 1 out of 2 assignments used, quality = 0.84: H VAL 102 + HB3 PHE 99 OK 84 84 100 100 2.5-3.2 4.0/10216=81...(8) H GLN 72 - HB3 PHE 99 far 0 91 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 10937 from cnoeabs.peaks (7.77, 3.02, 39.70 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: H VAL 102 + HB2 PHE 99 OK 100 100 100 100 3.8-4.5 10798/1.8=89...(6) H GLN 72 - HB2 PHE 99 far 0 100 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 10938 from cnoeabs.peaks (6.84, 0.84, 25.77 ppm; 4.36 A): 2 out of 6 assignments used, quality = 0.97: HZ PHE 41 + QD1 LEU 17 OK 96 98 100 98 2.0-5.0 2.2/11146=78, ~11145=38...(12) HZ PHE 41 + HG LEU 15 OK 24 97 25 97 4.1-12.8 8821/2.1=75, 8824/2.1=67...(10) HZ2 TRP 80 - QD1 LEU 17 poor 14 68 20 - 5.5-8.1 HD1 TRP 42 - QD1 LEU 17 poor 11 96 55 21 4.0-6.9 10714/11148=14...(3) HH2 TRP 80 - QD1 LEU 17 far 0 71 0 - 6.4-9.0 HZ PHE 104 - HG LEU 15 far 0 96 0 - 9.6-12.6 Violated in 3 structures by 0.05 A. Peak 10939 from cnoeabs.peaks (7.20, 3.65, 64.29 ppm; 4.57 A): 0 out of 4 assignments used, quality = 0.00: HZ3 TRP 60 - HB3 SER 9 far 0 91 0 - 7.5-8.8 HZ3 TRP 60 - HB2 SER 9 far 0 91 0 - 7.5-8.8 HE21 GLN 27 - HB2 SER 9 far 0 85 0 - 7.7-9.2 HE21 GLN 27 - HB3 SER 9 far 0 85 0 - 8.0-10.1 Violated in 20 structures by 2.08 A. Peak 10941 from cnoeabs.peaks (5.31, 5.05, 63.35 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.98: HA ASP 26 + HA PRO 35 OK 98 100 100 98 2.9-3.7 8549=52, 9132/2.3=52...(11) HA PHE 10 - HA PRO 35 far 0 99 0 - 7.6-8.6 Violated in 0 structures by 0.00 A. Peak 10944 from cnoeabs.peaks (4.97, 2.06, 27.30 ppm; 3.79 A): 1 out of 1 assignment used, quality = 0.99: HA SER 34 + HG2 PRO 35 OK 99 100 100 100 4.3-4.4 958/2.3=89, 959/2.3=84...(6) Violated in 20 structures by 0.60 A. Peak 10945 from cnoeabs.peaks (4.97, 1.90, 27.30 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: HA SER 34 + HG3 PRO 35 OK 100 100 100 100 4.4-4.4 958/2.3=87, 959/2.3=82...(6) Violated in 20 structures by 0.69 A. Peak 10946 from cnoeabs.peaks (1.76, 5.05, 63.35 ppm; 4.33 A): 2 out of 2 assignments used, quality = 1.00: HB3 PRO 35 + HA PRO 35 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 LEU 36 + HA PRO 35 OK 90 98 100 92 4.4-4.8 1040/8268=56, 9155=40...(7) Violated in 0 structures by 0.00 A. Peak 10947 from cnoeabs.peaks (3.67, 5.05, 63.35 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.88: HD2 PRO 35 + HA PRO 35 OK 88 88 100 100 3.6-4.1 3.6=100 HB3 SER 34 - HA PRO 35 poor 18 92 30 67 5.2-6.2 954/4.8=54, 9115/6325=21...(4) HB3 SER 38 - HA PRO 35 far 0 81 0 - 7.3-8.4 Violated in 0 structures by 0.00 A. Peak 10948 from cnoeabs.peaks (9.26, 5.05, 63.35 ppm; 3.70 A): 1 out of 1 assignment used, quality = 0.96: H LEU 36 + HA PRO 35 OK 96 96 100 100 2.2-2.3 3.6=100 Violated in 0 structures by 0.00 A. Peak 10949 from cnoeabs.peaks (1.62, 3.86, 49.50 ppm; 5.40 A): 2 out of 2 assignments used, quality = 0.98: HB3 PRO 43 + HD3 PRO 43 OK 90 90 100 100 3.9-4.0 3.0=100 HB2 ARG 44 + HD3 PRO 43 OK 86 100 90 95 5.2-7.6 3.9/6530=74, ~9251=31...(9) Violated in 0 structures by 0.00 A. Peak 10950 from cnoeabs.peaks (2.59, 2.28, 36.59 ppm; 3.87 A): 0 out of 3 assignments used, quality = 0.00: HG3 GLU 75 - HG3 GLU 101 far 0 100 0 - 6.5-10.8 HG3 GLU 75 - HG2 GLU 101 far 0 100 0 - 7.9-12.0 HE2 LYS 13 - HG3 GLU 94 far 0 48 0 - 9.3-21.9 Violated in 20 structures by 3.72 A. Peak 10951 from cnoeabs.peaks (6.77, 1.83, 29.77 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.99: HE21 GLN 86 + HB3 GLN 86 OK 99 99 100 100 3.5-4.4 4.6=100 HE21 GLN 89 - HB3 GLN 86 far 4 73 5 - 5.9-11.1 Violated in 0 structures by 0.00 A. Peak 10960 from cnoeabs.peaks (7.63, 3.70, 57.28 ppm; 4.32 A): 2 out of 4 assignments used, quality = 0.99: HE22 GLN 96 + HA GLN 96 OK 92 98 100 94 1.9-4.7 5.4=52, 10959/10696=32...(9) H GLU 54 + HA LEU 55 OK 85 86 100 99 5.1-5.3 6696/3.0=81, 6690/3.6=58...(8) H GLU 94 - HA GLN 96 far 0 93 0 - 6.5-7.1 H ASN 68 - HA LEU 55 far 0 57 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 10961 from cnoeabs.peaks (6.77, 7.48, 40.25 ppm; 2.48 A): 0 out of 0 assignments used, quality = 0.00: Peak 10962 from cnoeabs.peaks (7.48, 6.76, 40.25 ppm; 2.51 A): 0 out of 0 assignments used, quality = 0.00: Peak 10963 from cnoeabs.peaks (7.17, 2.27, 34.24 ppm; 4.80 A): 2 out of 10 assignments used, quality = 0.92: QD PHE 104 + HG2 GLN 96 OK 90 100 90 100 2.5-8.9 10964/1.8=72, ~10965=55...(12) HD21 ASN 85 + HG2 GLN 86 OK 20 49 50 83 4.3-7.5 ~10013=31, 1.7/2660=29...(6) HD1 TRP 16 - HG3 GLN 89 poor 12 59 20 - 5.0-13.2 HD1 TRP 16 - HG2 GLN 96 far 5 93 5 - 5.1-14.3 HD1 TRP 16 - HG2 GLN 89 far 4 72 5 - 6.1-12.7 QD PHE 104 - HG2 GLN 72 far 0 70 0 - 7.5-9.8 HD21 ASN 85 - HG3 GLN 89 far 0 36 0 - 8.1-16.8 HD21 ASN 85 - HG2 GLN 89 far 0 46 0 - 8.9-15.6 QD PHE 104 - HG2 GLN 89 far 0 83 0 - 9.4-14.5 QD PHE 104 - HG3 GLN 89 far 0 69 0 - 9.9-14.6 Violated in 1 structures by 0.00 A. Peak 10964 from cnoeabs.peaks (7.18, 2.20, 34.24 ppm; 5.10 A): 1 out of 6 assignments used, quality = 0.90: QD PHE 104 + HG3 GLN 96 OK 90 100 90 100 3.6-9.7 2.2/10965=81...(10) HD1 TRP 16 - HG3 GLN 89 poor 11 44 25 - 5.0-13.2 HD1 TRP 16 - HG3 GLN 96 far 4 88 5 - 6.3-13.4 HZ3 TRP 80 - HG3 GLN 89 far 3 27 10 - 4.8-17.0 HD21 ASN 85 - HG3 GLN 89 far 0 33 0 - 8.1-16.8 QD PHE 104 - HG3 GLN 89 far 0 56 0 - 9.9-14.6 Violated in 4 structures by 0.50 A. Peak 10965 from cnoeabs.peaks (7.29, 2.20, 34.24 ppm; 4.87 A): 1 out of 12 assignments used, quality = 0.65: QE PHE 104 + HG3 GLN 96 OK 65 87 75 100 3.4-9.8 2.2/10964=70...(12) HE3 TRP 80 - HG3 GLN 89 far 5 51 10 - 4.5-16.3 H PHE 99 - HG3 GLN 96 far 4 77 5 - 5.7-8.4 HE22 GLN 86 - HG3 GLN 89 far 3 51 5 - 6.1-12.6 HZ PHE 79 - HG3 GLN 89 far 0 28 0 - 6.7-15.6 H ASN 20 - HG3 GLN 89 far 0 43 0 - 6.9-16.6 QE PHE 79 - HG3 GLN 89 far 0 48 0 - 7.0-13.7 QD PHE 99 - HG3 GLN 96 far 0 97 0 - 7.6-10.3 QE PHE 104 - HG3 GLN 89 far 0 43 0 - 8.2-13.5 QE PHE 79 - HG3 GLN 96 far 0 93 0 - 8.4-13.9 HZ PHE 79 - HG3 GLN 96 far 0 61 0 - 8.7-15.8 QD PHE 99 - HG3 GLN 89 far 0 51 0 - 9.5-16.3 Violated in 17 structures by 1.22 A. Peak 10972 from cnoeabs.peaks (7.04, 2.35, 29.35 ppm; 5.77 A): 3 out of 6 assignments used, quality = 1.00: HE21 GLN 81 + HB2 GLN 81 OK 98 98 100 100 2.2-5.4 4.6=100 HE22 GLN 72 + HB2 GLU 101 OK 70 87 100 81 3.2-7.1 ~10708=34, ~9483=21...(8) HD21 ASN 68 + HB2 GLU 101 OK 21 94 85 26 4.1-9.0 9777/10615=12...(5) QE PHE 99 - HB2 GLU 101 far 15 98 15 - 5.2-10.1 QE PHE 99 - HB2 GLN 81 far 0 98 0 - 8.3-10.8 QD PHE 10 - HB2 GLU 101 far 0 100 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 10973 from cnoeabs.peaks (7.31, 2.50, 34.23 ppm; 3.76 A): 3 out of 11 assignments used, quality = 0.96: HE22 GLN 81 + HG3 GLN 81 OK 82 82 100 100 2.2-4.1 3.5=100 HE22 GLN 86 + HG3 GLN 86 OK 64 64 100 100 2.1-2.6 3.5=100 HE3 TRP 80 + HG3 GLN 81 OK 37 100 50 74 3.7-8.1 10659/3.7=28...(6) HH2 TRP 42 - HG3 GLN 81 far 0 77 0 - 5.3-10.1 QE PHE 79 - HG3 GLN 86 far 0 97 0 - 5.6-7.4 HE22 GLN 86 - HG3 GLN 81 far 0 69 0 - 7.2-9.3 HE22 GLN 81 - HG3 GLN 86 far 0 76 0 - 7.6-11.3 HZ3 TRP 42 - HG3 GLN 81 far 0 77 0 - 7.7-12.4 HE3 TRP 80 - HG3 GLN 86 far 0 96 0 - 8.3-10.6 QE PHE 79 - HG3 GLN 81 far 0 100 0 - 8.5-10.4 H ASN 20 - HG3 GLN 81 far 0 100 0 - 8.8-15.0 Violated in 0 structures by 0.00 A. Peak 10980 from cnoeabs.peaks (7.53, 3.77, 62.23 ppm; 4.15 A): 1 out of 4 assignments used, quality = 0.96: * H LEU 83 + HA TRP 80 OK 96 100 100 96 3.2-3.9 4.0/9997=44...(11) H GLN 86 - HA TRP 80 far 0 65 0 - 7.4-8.0 HZ2 TRP 42 - HA TRP 80 far 0 96 0 - 8.2-10.4 H ALA 95 - HA TRP 80 far 0 98 0 - 8.7-14.7 Violated in 0 structures by 0.00 A. Peak 10981 from cnoeabs.peaks (7.38, 3.47, 28.94 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.83: HH2 TRP 16 + HB3 TRP 80 OK 83 85 100 97 2.8-5.2 11037/7165=75...(7) Violated in 0 structures by 0.00 A. Peak 10983 from cnoeabs.peaks (3.47, 7.35, 124.14 ppm; 5.90 A): 2 out of 2 assignments used, quality = 1.00: HB3 TRP 80 + HH2 TRP 16 OK 100 100 100 100 2.8-5.2 3.0/10008=99...(8) HA ALA 95 + HH2 TRP 16 OK 61 100 85 72 5.1-14.7 ~10934=52...(3) Violated in 0 structures by 0.00 A. Peak 10984 from cnoeabs.peaks (6.94, 0.29, 21.33 ppm; 4.01 A): 1 out of 6 assignments used, quality = 0.99: HZ PHE 99 + QG2 VAL 76 OK 99 100 100 99 3.0-4.0 10985/2.1=54...(17) H ILE 61 - QD2 LEU 55 far 0 35 0 - 5.9-7.4 HE21 GLN 72 - QG2 VAL 76 far 0 92 0 - 6.0-7.7 HE21 GLN 72 - QD2 LEU 55 far 0 53 0 - 8.4-9.9 H LEU 17 - QG2 VAL 76 far 0 96 0 - 8.8-10.2 HZ3 TRP 48 - QD2 LEU 55 far 0 63 0 - 9.9-11.7 Violated in 1 structures by 0.00 A. Peak 10985 from cnoeabs.peaks (6.95, 0.94, 21.61 ppm; 4.69 A): 1 out of 7 assignments used, quality = 0.96: HZ PHE 99 + QG1 VAL 76 OK 96 96 100 100 2.1-5.4 10984/2.1=86...(18) HZ3 TRP 48 - QG2 THR 74 far 9 88 10 - 6.2-7.5 H LEU 17 - QG1 VAL 76 far 0 85 0 - 6.5-8.8 HZ PHE 99 - QG2 THR 74 far 0 84 0 - 6.9-8.6 HE21 GLN 72 - QG1 VAL 76 far 0 99 0 - 7.4-9.9 QE PHE 41 - QG1 VAL 76 far 0 92 0 - 9.4-11.4 HE21 GLN 72 - QG2 THR 74 far 0 87 0 - 9.5-10.0 Violated in 9 structures by 0.19 A. Peak 10986 from cnoeabs.peaks (4.73, 7.68, 119.93 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.93: HA TRP 16 + HE3 TRP 16 OK 93 93 100 100 2.0-3.4 4.8=100 HA PHE 79 - HE3 TRP 16 far 0 98 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 10987 from cnoeabs.peaks (0.64, 7.47, 115.68 ppm; 4.48 A): 2 out of 3 assignments used, quality = 0.82: QD1 LEU 83 + HZ2 TRP 16 OK 66 67 100 100 1.9-3.8 2.1/10588=91, ~11199=55...(10) QD1 ILE 90 + HZ2 TRP 16 OK 47 86 60 92 2.8-11.0 10686=85, 10933/10934=31...(4) QD2 LEU 12 - HZ2 TRP 16 far 0 99 0 - 7.1-11.5 Violated in 0 structures by 0.00 A. Peak 10988 from cnoeabs.peaks (4.72, 0.70, 22.15 ppm; 4.54 A): 1 out of 5 assignments used, quality = 0.83: HA TRP 16 + QG2 VAL 21 OK 83 99 100 84 2.7-4.0 8833/8121=33...(9) HA ILE 90 - QG2 VAL 21 far 0 63 0 - 7.2-11.5 HA PHE 79 - QG2 VAL 21 far 0 90 0 - 7.4-8.5 HA ASN 108 - QG2 VAL 21 far 0 79 0 - 9.1-17.0 HA LEU 12 - QG2 VAL 21 far 0 71 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 10989 from cnoeabs.peaks (7.29, -0.33, 14.52 ppm; 6.00 A): 3 out of 8 assignments used, quality = 0.99: HH2 TRP 42 + QG2 ILE 77 OK 96 97 100 99 3.3-4.0 2.5/10817=75...(9) HE3 TRP 80 + QG2 ILE 77 OK 73 99 100 75 3.2-7.0 8875/9972=49...(5) HE3 TRP 48 + QG2 ILE 77 OK 46 94 70 70 6.4-8.3 4.2/2439=36...(4) QE PHE 104 - QG2 ILE 77 far 0 91 0 - 7.9-10.3 HZ2 TRP 48 - QG2 ILE 77 far 0 77 0 - 8.2-9.3 QE PHE 79 - QG2 ILE 77 far 0 96 0 - 8.2-9.4 QD PHE 99 - QG2 ILE 77 far 0 99 0 - 8.4-9.2 H ASN 20 - QG2 ILE 77 far 0 91 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 10992 from cnoeabs.peaks (7.75, 7.39, 22.20 ppm; 4.25 A): 0 out of 0 assignments used, quality = 0.00: Peak 10995 from cnoeabs.peaks (4.53, 2.95, 30.74 ppm; 2.67 A): 0 out of 0 assignments used, quality = 0.00: Peak 10996 from cnoeabs.peaks (4.53, 2.90, 30.74 ppm; 2.91 A): 0 out of 0 assignments used, quality = 0.00: Peak 10998 from cnoeabs.peaks (7.85, 2.95, 30.74 ppm; 3.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 11000 from cnoeabs.peaks (9.26, 2.06, 27.30 ppm; 5.26 A): 1 out of 1 assignment used, quality = 0.86: H LEU 36 + HG2 PRO 35 OK 86 96 100 90 4.9-5.0 11003/1.8=86, ~1020=26 Violated in 0 structures by 0.00 A. Peak 11001 from cnoeabs.peaks (9.21, 1.76, 31.95 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.76: H GLN 27 + HB3 PRO 35 OK 76 79 100 96 5.6-6.3 3.6/9132=66...(5) Violated in 20 structures by 1.07 A. Peak 11002 from cnoeabs.peaks (9.19, 2.18, 31.95 ppm; 5.43 A): 1 out of 1 assignment used, quality = 0.92: H GLN 27 + HB2 PRO 35 OK 92 95 100 97 5.6-6.2 11001/1.8=88...(4) Violated in 20 structures by 0.47 A. Peak 11003 from cnoeabs.peaks (9.25, 1.90, 27.30 ppm; 4.97 A): 1 out of 1 assignment used, quality = 0.69: H LEU 36 + HG3 PRO 35 OK 69 87 100 79 5.6-5.8 11000/1.8=73, ~1020=23 Violated in 20 structures by 0.82 A. Peak 11004 from cnoeabs.peaks (1.10, 1.99, 32.06 ppm; 4.22 A): 2 out of 11 assignments used, quality = 0.74: QG2 THR 8 + HB3 GLN 27 OK 51 51 100 100 2.7-5.1 8032/3.0=63, 8693/3.0=56...(12) QG2 THR 8 + HB2 GLN 27 OK 48 48 100 100 2.7-4.8 8032/3.0=63, 8693/3.0=56...(13) HD3 LYS 98 - HB3 PRO 100 far 0 99 0 - 7.7-9.7 QG2 THR 8 - HB2 LYS 31 far 0 79 0 - 8.0-10.8 QG2 THR 5 - HB2 GLN 27 far 0 40 0 - 8.1-15.9 HG3 ARG 66 - HB2 GLN 27 far 0 42 0 - 8.7-12.0 HG LEU 51 - HB2 GLN 27 far 0 58 0 - 9.3-12.1 QG2 THR 5 - HB3 GLN 27 far 0 42 0 - 9.3-15.6 HG3 ARG 66 - HB3 GLN 27 far 0 44 0 - 9.4-13.5 HG LEU 51 - HB3 GLN 27 far 0 61 0 - 9.4-13.0 HB2 LEU 51 - HB2 GLN 27 far 0 59 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 11005 from cnoeabs.peaks (0.68, 5.25, 59.81 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 28 + HA THR 33 OK 100 100 100 100 1.9-4.6 8180=94, 6372/8181=80...(15) Violated in 1 structures by 0.01 A. Peak 11007 from cnoeabs.peaks (6.83, 2.80, 41.89 ppm; 3.86 A): 1 out of 4 assignments used, quality = 0.41: HZ2 TRP 80 + HE3 LYS 84 OK 41 88 65 72 2.5-6.6 ~10906=23, 10517/1.8=20...(10) HD1 TRP 42 - HE3 LYS 84 far 0 100 0 - 7.4-10.9 HD21 ASN 87 - HE3 LYS 84 far 0 99 0 - 8.0-11.9 HD21 ASN 71 - HE3 LYS 52 far 0 80 0 - 9.3-13.4 Violated in 18 structures by 1.15 A. Peak 11008 from cnoeabs.peaks (3.13, 0.77, 41.59 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.93: HA LYS 52 + HB3 LEU 55 OK 93 93 100 100 3.1-5.0 1501/4.0=77, 6711/4.6=63...(16) Violated in 0 structures by 0.00 A. Peak 11009 from cnoeabs.peaks (0.04, 0.43, 25.67 ppm; 5.10 A): 2 out of 4 assignments used, quality = 0.99: HG13 ILE 61 + QD1 LEU 55 OK 95 100 95 100 4.4-6.9 2.1/9511=88, ~8351=79...(27) HG12 ILE 61 + QD1 LEU 55 OK 80 100 80 100 3.8-6.8 2.1/9511=88, ~8351=79...(27) HG13 ILE 61 - QD1 LEU 70 far 0 84 0 - 6.9-9.9 HG12 ILE 61 - QD1 LEU 70 far 0 85 0 - 7.2-9.9 Violated in 4 structures by 0.05 A. Peak 11010 from cnoeabs.peaks (2.89, 0.77, 41.59 ppm; 6.00 A): 2 out of 2 assignments used, quality = 0.99: HD3 ARG 66 + HB3 LEU 55 OK 96 96 100 100 2.0-3.0 1.8/9714=53...(57) HE2 LYS 58 + HB3 LEU 55 OK 68 85 80 99 5.1-7.9 ~9565=60, 9499/3.1=49...(17) Violated in 0 structures by 0.00 A. Peak 11011 from cnoeabs.peaks (0.84, 1.74, 25.56 ppm; 3.55 A): 5 out of 15 assignments used, quality = 1.00: QG2 VAL 25 + HG LEU 55 OK 97 100 100 97 3.4-4.8 8071/2.1=61, 8471/2.1=35...(21) QD1 LEU 12 + HG12 ILE 23 OK 76 79 100 96 3.6-4.2 8155/4.0=29, 188/2.1=26...(30) QD1 LEU 51 + HG12 ILE 23 OK 48 73 70 95 1.9-5.5 2.1/8324=29, ~8144=23...(27) QG2 ILE 23 + HG12 ILE 23 OK 40 40 100 100 3.1-3.2 3.2=100 QD1 LEU 51 + HG LEU 55 OK 37 96 45 84 2.2-6.2 9505/6705=24...(19) QG2 VAL 25 - HG12 ILE 23 far 8 79 10 - 5.0-7.2 QD1 LEU 12 - HG LEU 55 far 0 100 0 - 6.3-7.6 QD1 LEU 17 - HG12 ILE 23 far 0 79 0 - 7.4-9.1 QG2 VAL 102 - HG12 ILE 23 far 0 80 0 - 7.8-8.8 QG1 VAL 103 - HG12 ILE 23 far 0 56 0 - 8.4-11.0 QD2 LEU 17 - HG12 ILE 23 far 0 80 0 - 9.0-11.0 HG LEU 15 - HG12 ILE 23 far 0 80 0 - 9.2-10.8 QG2 ILE 11 - HG LEU 55 far 0 99 0 - 9.7-10.6 QG2 ILE 23 - HG LEU 55 far 0 59 0 - 9.8-10.5 QG1 VAL 103 - HG LEU 55 far 0 79 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 11012 from cnoeabs.peaks (1.00, 1.74, 25.56 ppm; 4.90 A): 2 out of 7 assignments used, quality = 1.00: QG2 THR 37 + HG LEU 55 OK 100 100 100 100 3.5-4.6 8258/2.1=100...(13) QG1 VAL 25 + HG LEU 55 OK 89 90 100 100 2.8-4.3 ~8150=61, ~8071=58...(22) HB3 GLN 50 - HG12 ILE 23 lone 10 50 100 19 4.8-6.3 10754/8902=13...(3) QG2 THR 37 - HG12 ILE 23 far 4 80 5 - 6.2-7.8 QG1 VAL 25 - HG12 ILE 23 far 0 66 0 - 7.2-8.1 HB3 GLN 50 - HG LEU 55 far 0 71 0 - 7.8-8.8 QG2 THR 74 - HG12 ILE 23 far 0 47 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 11013 from cnoeabs.peaks (0.32, 1.96, 29.33 ppm; 5.74 A): 5 out of 11 assignments used, quality = 1.00: QD2 LEU 55 + HB2 GLU 54 OK 98 99 100 100 2.1-3.8 6707/6698=94...(21) QG2 ILE 61 + HB3 GLU 63 OK 83 88 100 94 5.8-6.7 8393/9657=76...(5) QG2 VAL 76 + HB3 GLU 101 OK 57 81 100 70 4.7-6.9 10211/10684=32...(6) QG2 VAL 76 + HB2 GLN 72 OK 46 49 100 94 2.6-4.0 9961/3.0=71...(10) QG2 ILE 61 + HB2 GLU 54 OK 34 94 85 43 6.5-7.7 9625/1973=11...(9) QG2 VAL 76 - HG13 ILE 90 far 4 83 5 - 6.4-14.9 HB2 LYS 58 - HB2 GLU 54 far 4 75 5 - 7.1-10.0 QG2 VAL 76 - HB2 GLU 94 far 0 63 0 - 8.3-11.3 QD2 LEU 55 - HB3 GLU 63 far 0 94 0 - 9.0-10.5 QG1 VAL 21 - HG13 ILE 90 far 0 98 0 - 9.1-15.5 QG1 VAL 21 - HB2 GLN 72 far 0 64 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 11015 from cnoeabs.peaks (8.85, 2.04, 16.73 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.82: * H SER 105 + QE MET 92 OK 82 96 85 100 3.6-12.3 3.0/11022=88...(10) H LYS 13 - QE MET 92 far 0 100 0 - 9.3-17.7 Violated in 4 structures by 0.90 A. Peak 11016 from cnoeabs.peaks (9.15, 2.04, 16.73 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.46: H TRP 16 + QE MET 92 OK 46 87 85 62 5.0-12.0 10733/11015=41...(4) H LEU 12 - QE MET 92 far 0 99 0 - 9.8-17.8 Violated in 8 structures by 0.77 A. Peak 11017 from cnoeabs.peaks (8.65, 2.04, 16.73 ppm; 4.48 A): 2 out of 2 assignments used, quality = 0.87: H GLY 106 + QE MET 92 OK 66 97 75 91 3.1-12.6 3.6/11022=65...(7) H PHE 104 + QE MET 92 OK 61 87 75 93 3.7-12.3 4.5/11020=51...(6) Violated in 7 structures by 0.90 A. Peak 11018 from cnoeabs.peaks (8.29, 2.04, 16.73 ppm; 5.11 A): 1 out of 2 assignments used, quality = 0.94: H ALA 93 + QE MET 92 OK 94 98 100 96 1.9-4.6 2.9/11034=82...(3) H GLN 89 - QE MET 92 far 3 61 5 - 6.1-13.4 Violated in 0 structures by 0.00 A. Peak 11019 from cnoeabs.peaks (7.65, 2.04, 16.73 ppm; 4.49 A): 2 out of 5 assignments used, quality = 0.76: HE22 GLN 96 + QE MET 92 OK 52 99 60 87 1.9-9.4 3.5/11029=72...(5) H GLU 94 + QE MET 92 OK 51 100 55 93 2.6-6.4 7179/11034=66...(5) HE3 TRP 16 - QE MET 92 far 0 73 0 - 6.4-11.8 HD21 ASN 108 - QE MET 92 far 0 100 0 - 7.3-15.4 QD PHE 79 - QE MET 92 far 0 61 0 - 8.1-12.7 Violated in 9 structures by 0.36 A. Peak 11020 from cnoeabs.peaks (7.16, 2.04, 16.73 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.78: QD PHE 104 + QE MET 92 OK 78 99 85 93 1.9-8.9 2.5/11026=38...(10) HD1 TRP 16 - QE MET 92 poor 20 100 20 - 3.2-9.9 Violated in 6 structures by 0.64 A. Peak 11021 from cnoeabs.peaks (5.26, 2.04, 16.73 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.82: HA PHE 104 + QE MET 92 OK 82 96 85 100 4.0-12.0 3.7/11020=91...(9) Violated in 4 structures by 0.72 A. Peak 11022 from cnoeabs.peaks (4.67, 2.04, 16.73 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.59: HA SER 105 + QE MET 92 OK 59 100 75 79 2.9-12.7 3.0/11015=39...(6) HA ILE 90 - QE MET 92 far 5 96 5 - 5.4-10.3 HA ASN 108 - QE MET 92 far 0 87 0 - 7.2-15.1 Violated in 15 structures by 1.73 A. Peak 11023 from cnoeabs.peaks (4.02, 2.04, 16.73 ppm; 4.27 A): 2 out of 2 assignments used, quality = 0.94: HA ALA 93 + QE MET 92 OK 92 100 100 93 3.2-5.0 2.1/11034=72...(5) HA2 GLY 106 + QE MET 92 OK 27 98 85 33 2.4-11.2 2.9/11017=31, 10935/11029=3 Violated in 1 structures by 0.00 A. Peak 11024 from cnoeabs.peaks (3.82, 2.04, 16.73 ppm; 4.50 A): 2 out of 4 assignments used, quality = 0.89: HB3 SER 105 + QE MET 92 OK 72 99 80 91 3.8-13.7 3.0/11022=73...(5) HB2 SER 105 + QE MET 92 OK 62 99 70 90 3.8-14.2 3.0/11022=73...(4) HB3 SER 107 - QE MET 92 far 4 84 5 - 5.7-15.0 HA LYS 98 - QE MET 92 far 0 99 0 - 8.7-12.0 Violated in 11 structures by 1.11 A. Peak 11026 from cnoeabs.peaks (2.93, 2.04, 16.73 ppm; 3.58 A): 2 out of 2 assignments used, quality = 0.89: HB3 PHE 104 + QE MET 92 OK 69 100 85 82 2.0-9.8 2.5/11020=53...(7) HB2 PHE 104 + QE MET 92 OK 65 100 80 82 2.1-10.3 2.5/11020=53...(7) Violated in 4 structures by 0.68 A. Peak 11027 from cnoeabs.peaks (2.49, 2.04, 16.73 ppm; 3.97 A): 0 out of 2 assignments used, quality = 0.00: HE3 LYS 13 - QE MET 92 far 0 100 0 - 5.6-16.1 HB3 TYR 39 - QE MET 92 far 0 92 0 - 9.9-19.3 Violated in 20 structures by 4.64 A. Peak 11028 from cnoeabs.peaks (2.35, 2.04, 16.73 ppm; 3.40 A): 0 out of 2 assignments used, quality = 0.00: HB2 ASP 26 - QE MET 92 far 0 71 0 - 9.6-19.2 HB3 LEU 17 - QE MET 92 far 0 99 0 - 9.8-15.7 Violated in 20 structures by 6.80 A. Peak 11029 from cnoeabs.peaks (2.21, 2.04, 16.73 ppm; 3.54 A): 1 out of 4 assignments used, quality = 0.36: HG3 GLN 96 + QE MET 92 OK 36 99 80 46 1.9-7.5 10964/11020=23...(3) HG3 GLN 89 - QE MET 92 far 0 84 0 - 6.6-14.0 HG2 GLN 89 - QE MET 92 far 0 65 0 - 7.6-14.3 HB VAL 102 - QE MET 92 far 0 91 0 - 7.7-13.9 Violated in 12 structures by 0.94 A. Peak 11031 from cnoeabs.peaks (2.04, 2.04, 16.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 92 + QE MET 92 OK 100 100 - 100 Peak 11034 from cnoeabs.peaks (1.31, 2.04, 16.73 ppm; 4.29 A): 1 out of 4 assignments used, quality = 0.84: QB ALA 93 + QE MET 92 OK 84 100 100 84 2.3-4.6 2.1/11023=56...(3) HB3 LYS 98 - QE MET 92 far 0 100 0 - 7.2-10.2 HG3 LYS 88 - QE MET 92 far 0 98 0 - 7.6-15.9 HB2 LYS 13 - QE MET 92 far 0 100 0 - 7.9-16.9 Violated in 13 structures by 0.05 A. Peak 11035 from cnoeabs.peaks (-0.04, 2.04, 16.73 ppm; 5.33 A): 1 out of 1 assignment used, quality = 0.45: QB ALA 95 + QE MET 92 OK 45 92 100 48 3.6-6.3 11231/11020=33, 10109/11019=22 Violated in 9 structures by 0.22 A. Peak 11036 from cnoeabs.peaks (0.84, 2.04, 16.73 ppm; 3.68 A): 0 out of 9 assignments used, quality = 0.00: QG1 VAL 103 - QE MET 92 far 10 70 15 - 4.2-11.9 HG LEU 15 - QE MET 92 far 0 100 0 - 5.6-14.8 QD1 LEU 109 - QE MET 92 far 0 100 0 - 6.4-15.2 QD2 LEU 17 - QE MET 92 far 0 100 0 - 7.2-13.2 QG2 ILE 11 - QE MET 92 far 0 97 0 - 8.0-14.9 QG2 VAL 102 - QE MET 92 far 0 100 0 - 8.1-13.1 QD1 LEU 17 - QE MET 92 far 0 100 0 - 8.7-14.6 QG2 ILE 23 - QE MET 92 far 0 70 0 - 8.8-14.4 QD1 LEU 12 - QE MET 92 far 0 99 0 - 9.9-15.8 Violated in 20 structures by 2.04 A. Peak 11038 from cnoeabs.peaks (7.33, 0.34, 15.66 ppm; 3.84 A): 2 out of 2 assignments used, quality = 0.97: HZ PHE 10 + QG2 ILE 61 OK 92 99 100 93 2.1-3.8 2.2/8383=37...(19) HE3 TRP 60 + QG2 ILE 61 OK 67 77 95 91 4.4-5.5 9639/1921=30...(16) Violated in 0 structures by 0.00 A. Peak 11039 from cnoeabs.peaks (0.32, 7.25, 130.98 ppm; 5.98 A): 3 out of 3 assignments used, quality = 1.00: QD2 LEU 55 + QE PHE 10 OK 98 98 100 100 2.8-4.0 8351/11040=69, 11255=65...(24) QG2 ILE 61 + QE PHE 10 OK 94 94 100 100 2.3-3.8 3.3/11040=70...(32) HB2 LYS 58 + QE PHE 10 OK 68 77 100 88 4.7-6.5 9547/11040=48...(8) Violated in 0 structures by 0.00 A. Peak 11040 from cnoeabs.peaks (0.08, 7.25, 130.98 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.94: QD1 ILE 61 + QE PHE 10 OK 94 94 100 100 1.8-2.1 11045/2.2=80...(29) Violated in 0 structures by 0.00 A. Peak 11041 from cnoeabs.peaks (0.09, 7.04, 131.14 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 61 + QD PHE 10 OK 100 100 100 100 3.1-3.9 8249/8238=99...(21) Violated in 0 structures by 0.00 A. Peak 11042 from cnoeabs.peaks (0.32, 7.04, 131.14 ppm; 5.25 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 55 + QD PHE 10 OK 99 99 100 100 2.5-3.7 11255/2.2=63...(23) QG2 ILE 61 + QD PHE 10 OK 96 96 100 100 3.5-5.0 1921/11041=55...(22) HB2 LYS 58 - QD PHE 10 far 0 80 0 - 6.8-8.4 Violated in 0 structures by 0.00 A. Peak 11044 from cnoeabs.peaks (0.33, 7.32, 130.07 ppm; 6.00 A): 3 out of 3 assignments used, quality = 1.00: QG2 ILE 61 + HZ PHE 10 OK 100 100 100 100 2.1-3.8 3.3/11045=70...(20) QD2 LEU 55 + HZ PHE 10 OK 92 100 100 93 4.3-5.9 8351/11045=70...(8) HB2 LYS 58 + HZ PHE 10 OK 79 95 100 83 5.3-7.0 9547/11045=58...(7) Violated in 0 structures by 0.00 A. Peak 11045 from cnoeabs.peaks (0.09, 7.32, 130.07 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.96: QD1 ILE 61 + HZ PHE 10 OK 96 96 100 100 1.9-3.5 11040/2.2=80...(16) Violated in 0 structures by 0.00 A. Peak 11047 from cnoeabs.peaks (4.50, 7.04, 131.14 ppm; 6.00 A): 1 out of 3 assignments used, quality = 0.67: HA SER 9 + QD PHE 10 OK 67 67 100 100 2.4-2.6 3.6/6075=86, 9425/2.5=86...(11) HA ASN 68 - QD PHE 10 far 0 100 0 - 7.8-8.6 HA TRP 60 - QD PHE 10 far 0 100 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 11048 from cnoeabs.peaks (8.85, 3.13, 29.83 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.52: H SER 105 + HB2 TRP 16 OK 52 98 65 82 5.6-9.4 10733/4.0=70...(3) H TRP 80 - HB2 TRP 16 far 0 75 0 - 9.2-11.2 Violated in 19 structures by 1.41 A. Peak 11049 from cnoeabs.peaks (7.35, 3.79, 40.05 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: HH2 TRP 16 + HB2 PHE 79 OK 100 100 100 100 3.5-6.9 11093/1.8=84...(14) HE22 GLN 81 - HB2 PHE 79 far 0 94 0 - 8.8-11.9 Violated in 6 structures by 0.12 A. Peak 11051 from cnoeabs.peaks (0.86, 6.35, 117.86 ppm; 5.39 A): 3 out of 12 assignments used, quality = 0.98: HG LEU 15 + QE TYR 39 OK 89 89 100 100 2.0-6.5 2.1/8104=92, 2.1/8101=82...(10) QD2 LEU 17 + QE TYR 39 OK 63 91 95 73 2.9-6.9 10210/8890=31...(6) QD1 LEU 17 + QE TYR 39 OK 57 82 100 70 2.2-6.6 394/8104=32...(7) QG1 VAL 103 - QE TYR 39 far 15 99 15 - 5.7-12.3 QG2 VAL 103 - QE TYR 39 far 7 73 10 - 6.0-12.7 QD1 LEU 12 - QE TYR 39 far 5 94 5 - 6.8-9.9 QD1 LEU 109 - QE TYR 39 lone 0 89 25 2 4.3-16.8 QD1 LEU 51 - QE TYR 39 far 0 99 0 - 7.4-10.7 QG2 VAL 25 - QE TYR 39 far 0 95 0 - 7.5-11.2 QG2 ILE 11 - QE TYR 39 far 0 98 0 - 8.5-13.7 QG2 VAL 102 - QE TYR 39 far 0 86 0 - 8.7-13.0 QG1 VAL 69 - QE TYR 39 far 0 78 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 11052 from cnoeabs.peaks (1.15, 6.35, 117.86 ppm; 6.00 A): 2 out of 6 assignments used, quality = 0.42: HG3 LYS 13 + QE TYR 39 OK 24 100 25 96 3.2-10.7 3.0/10739=72, 8537=50...(5) HG2 LYS 13 + QE TYR 39 OK 24 100 25 96 4.7-11.1 3.0/10739=72, 8537=50...(5) HB VAL 14 - QE TYR 39 poor 15 86 25 68 5.8-10.8 4.6/10745=53...(3) HG LEU 51 - QE TYR 39 far 0 65 0 - 9.2-13.4 HB2 LEU 12 - QE TYR 39 far 0 69 0 - 9.4-13.4 QD1 LEU 36 - QE TYR 39 far 0 100 0 - 9.9-13.1 Violated in 15 structures by 2.15 A. Peak 11054 from cnoeabs.peaks (4.61, 6.90, 131.05 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.99: HA PHE 41 + QD PHE 41 OK 99 99 100 100 2.0-3.6 3.7=100 HB THR 37 - QD PHE 41 far 0 97 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 11055 from cnoeabs.peaks (2.23, 3.03, 42.10 ppm; 6.00 A): 2 out of 3 assignments used, quality = 0.88: HB2 ASN 20 + HB3 PHE 41 OK 80 85 100 94 3.3-7.4 8112/2.5=59...(6) HG3 GLU 54 + HE3 LYS 58 OK 42 58 85 84 5.4-8.3 9188/9186=78...(4) HB2 GLN 19 - HB3 PHE 41 far 4 82 5 - 7.4-13.7 Violated in 3 structures by 0.04 A. Peak 11057 from cnoeabs.peaks (7.49, 7.34, 121.96 ppm; 5.67 A): 1 out of 1 assignment used, quality = 0.94: HZ2 TRP 42 + HZ3 TRP 42 OK 94 94 100 100 4.3-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 11059 from cnoeabs.peaks (8.16, 7.28, 124.68 ppm; 5.81 A): 1 out of 5 assignments used, quality = 1.00: HE3 TRP 42 + HH2 TRP 42 OK 100 100 100 100 4.3-4.3 4.3=100 H PHE 10 - HH2 TRP 60 far 0 50 0 - 7.5-9.0 H VAL 29 - HH2 TRP 60 far 0 33 0 - 8.3-9.4 H VAL 6 - HH2 TRP 60 far 0 40 0 - 8.4-13.3 H PHE 79 - HH2 TRP 42 far 0 100 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 11062 from cnoeabs.peaks (-0.35, 7.51, 114.90 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.87: QG2 ILE 77 + HZ2 TRP 42 OK 87 90 100 98 2.4-3.9 10790/2.8=66, 9966=51...(9) Violated in 0 structures by 0.00 A. Peak 11063 from cnoeabs.peaks (8.16, -0.33, 14.52 ppm; 5.98 A): 2 out of 2 assignments used, quality = 1.00: H PHE 79 + QG2 ILE 77 OK 100 100 100 100 4.8-5.3 3.6/8516=90, 7119/3.9=85...(5) HE3 TRP 42 + QG2 ILE 77 OK 100 100 100 100 4.2-4.7 9968/2465=87...(11) Violated in 0 structures by 0.00 A. Peak 11065 from cnoeabs.peaks (3.18, -0.33, 14.52 ppm; 5.52 A): 2 out of 3 assignments used, quality = 1.00: HB3 TRP 42 + QG2 ILE 77 OK 95 96 100 99 4.2-5.5 3.9/10717=55...(12) HB2 TRP 42 + QG2 ILE 77 OK 95 96 100 99 4.6-5.6 3.9/10717=55...(12) HB3 ASP 46 - QG2 ILE 77 far 9 95 10 - 6.7-8.7 Violated in 0 structures by 0.00 A. Peak 11068 from cnoeabs.peaks (9.51, 4.23, 68.56 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 48 + HB THR 74 OK 100 100 100 100 3.8-4.8 9340=98, 9307/7047=96...(14) Violated in 0 structures by 0.00 A. Peak 11069 from cnoeabs.peaks (6.72, 4.23, 68.56 ppm; 5.63 A): 2 out of 3 assignments used, quality = 0.99: HD1 TRP 48 + HB THR 74 OK 92 92 100 100 4.5-6.0 2.6/9340=91...(9) HD22 ASN 78 + HB THR 74 OK 88 88 100 100 4.5-5.8 8482/2.1=99, ~8515=93...(10) HE21 GLN 49 - HB THR 74 far 0 84 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 11071 from cnoeabs.peaks (1.24, 6.94, 121.94 ppm; 5.88 A): 1 out of 2 assignments used, quality = 0.99: HD2 LYS 52 + HZ3 TRP 48 OK 99 99 100 100 2.6-4.3 9430=99, 9429/2.4=98...(30) HG12 ILE 67 - HZ3 TRP 48 far 0 98 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 11072 from cnoeabs.peaks (2.78, 6.94, 121.94 ppm; 6.00 A): 2 out of 3 assignments used, quality = 0.99: HB2 TRP 48 + HZ3 TRP 48 OK 95 100 100 95 4.8-6.3 6.4=82, 10892/4.3=31...(6) HE3 LYS 52 + HZ3 TRP 48 OK 85 85 100 100 3.3-4.7 1.8/9440=99, 3.0/9430=97...(22) HD2 ARG 66 - HZ3 TRP 48 far 0 96 0 - 8.4-12.1 Violated in 0 structures by 0.00 A. Peak 11074 from cnoeabs.peaks (3.96, 7.32, 114.28 ppm; 5.88 A): 1 out of 2 assignments used, quality = 0.99: HA LEU 70 + HZ2 TRP 48 OK 99 99 100 100 4.0-5.2 9341/2.8=99, 9833=98...(13) HA ALA 64 - HZ2 TRP 48 far 0 75 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 11075 from cnoeabs.peaks (3.58, 7.32, 114.28 ppm; 5.90 A): 3 out of 3 assignments used, quality = 1.00: HA TRP 48 + HZ2 TRP 48 OK 100 100 100 100 6.5-6.8 9328/9840=75...(9) HA ILE 67 + HZ2 TRP 48 OK 92 95 100 97 4.9-6.4 2098/9837=81...(4) HA THR 74 + HZ2 TRP 48 OK 67 68 100 100 5.7-6.8 ~9307=68, 8502/2.8=62...(11) Violated in 0 structures by 0.00 A. Peak 11077 from cnoeabs.peaks (7.57, 7.27, 120.40 ppm; 5.03 A): 1 out of 2 assignments used, quality = 1.00: H GLN 49 + HE3 TRP 48 OK 100 100 100 100 3.0-3.9 9352=97, 3.0/8316=88...(9) H GLU 75 - HE3 TRP 48 far 0 73 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 11078 from cnoeabs.peaks (8.43, 7.27, 120.40 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.95: H TRP 48 + HE3 TRP 48 OK 95 95 100 100 4.8-5.2 6.0=100 H LEU 55 - HE3 TRP 48 far 0 98 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 11079 from cnoeabs.peaks (0.74, 2.78, 29.31 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.95: QD1 ILE 23 + HB2 TRP 48 OK 95 95 100 100 3.3-4.9 8746/3.9=81, 8058/3.0=78...(9) Violated in 0 structures by 0.00 A. Peak 11080 from cnoeabs.peaks (1.42, 2.78, 29.31 ppm; 6.00 A): 2 out of 3 assignments used, quality = 1.00: QB ALA 47 + HB2 TRP 48 OK 100 100 100 100 3.8-5.0 8304/8509=96...(5) HB3 LYS 52 + HB2 TRP 48 OK 45 84 90 59 6.0-8.3 3.4/1559=20, 2.9/1537=19...(5) HG LEU 70 - HB2 TRP 48 far 0 100 0 - 7.6-8.7 Violated in 0 structures by 0.00 A. Peak 11081 from cnoeabs.peaks (7.73, 4.21, 57.89 ppm; 4.39 A): 0 out of 0 assignments used, quality = 0.00: Peak 11082 from cnoeabs.peaks (7.48, 7.19, 127.30 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.94: HZ2 TRP 60 + HD1 TRP 60 OK 94 95 100 100 5.0-5.0 5.0=91, ~9583=57...(10) Violated in 20 structures by 0.16 A. Peak 11083 from cnoeabs.peaks (6.73, 7.26, 125.17 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.71: HE22 GLN 27 + HH2 TRP 60 OK 71 71 100 99 2.6-3.6 ~10811=52, 10833/2.4=49...(13) Violated in 0 structures by 0.00 A. Peak 11085 from cnoeabs.peaks (3.87, 7.22, 122.45 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.83: HA ILE 61 + HZ3 TRP 60 OK 83 83 100 99 3.3-4.5 10891/2.5=68, ~6795=39...(18) Violated in 0 structures by 0.00 A. Peak 11086 from cnoeabs.peaks (1.58, 7.26, 125.17 ppm; 5.71 A): 3 out of 5 assignments used, quality = 1.00: HG LEU 36 + HH2 TRP 60 OK 97 97 100 100 4.5-5.8 2.1/9587=98, 2.1/9609=93...(21) HB3 LYS 58 + HH2 TRP 60 OK 80 82 100 97 5.1-5.8 10756/9583=46...(18) HB2 LEU 55 + HH2 TRP 60 OK 34 87 60 65 5.8-9.2 3.1/9493=30...(5) QB ALA 62 - HH2 TRP 60 far 0 100 0 - 7.2-8.7 HB2 ARG 66 - HH2 TRP 60 far 0 99 0 - 7.6-9.7 Violated in 0 structures by 0.00 A. Peak 11088 from cnoeabs.peaks (7.03, 2.07, 33.17 ppm; 5.03 A): 1 out of 1 assignment used, quality = 0.98: QD PHE 10 + HG2 GLN 27 OK 98 98 100 100 4.6-6.5 9015/726=74...(18) Violated in 11 structures by 0.37 A. Peak 11089 from cnoeabs.peaks (7.21, 2.18, 33.17 ppm; 3.96 A): 3 out of 5 assignments used, quality = 0.90: HE21 GLN 27 + HG3 GLN 27 OK 63 63 100 100 2.1-3.6 3.5=100 QD PHE 104 + HB VAL 102 OK 54 58 100 94 3.2-4.4 10829/2.1=60...(10) HZ3 TRP 60 + HG3 GLN 27 OK 39 99 45 88 3.7-6.8 10811/6339=36...(10) QE PHE 10 - HG3 GLN 27 poor 15 59 25 - 4.5-6.3 HD1 TRP 60 - HG3 GLN 27 far 0 96 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 11090 from cnoeabs.peaks (7.21, 2.07, 33.17 ppm; 4.03 A): 3 out of 4 assignments used, quality = 0.93: HZ3 TRP 60 + HG2 GLN 27 OK 71 100 85 84 3.3-5.7 10811/6338=37...(12) HE21 GLN 27 + HG2 GLN 27 OK 59 59 100 100 2.1-3.5 3.5=100 QE PHE 10 + HG2 GLN 27 OK 40 63 70 90 4.1-6.6 2.2/11088=48...(15) HD1 TRP 60 - HG2 GLN 27 far 0 94 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 11091 from cnoeabs.peaks (10.41, 1.47, 23.86 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.77: HE1 TRP 60 + HG3 LYS 58 OK 77 77 100 100 1.7-4.4 9595=77, 9594/3.0=76...(25) Violated in 0 structures by 0.00 A. Peak 11092 from cnoeabs.peaks (6.87, 0.10, 14.62 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.99: H TRP 60 + QD1 ILE 61 OK 99 99 100 100 3.0-4.7 10455=98, 6790/6804=93...(12) H ASP 65 - QD1 ILE 61 far 0 98 0 - 6.6-7.3 Violated in 0 structures by 0.00 A. Peak 11093 from cnoeabs.peaks (7.35, 3.67, 40.05 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: HH2 TRP 16 + HB3 PHE 79 OK 100 100 100 100 4.1-6.9 11037/7159=86...(11) HE22 GLN 81 - HB3 PHE 79 far 0 93 0 - 9.2-11.9 Violated in 5 structures by 0.10 A. Peak 11094 from cnoeabs.peaks (7.02, 3.67, 40.05 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.73: QE PHE 99 + HB3 PHE 79 OK 73 73 100 100 2.3-4.0 2.2/9992=89...(21) HE21 GLN 81 - HB3 PHE 79 far 0 99 0 - 8.9-12.1 Violated in 0 structures by 0.00 A. Peak 11095 from cnoeabs.peaks (0.59, 7.68, 132.28 ppm; 5.36 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 83 + QD PHE 79 OK 99 99 100 100 2.5-4.0 10584/2.2=55...(23) QD2 LEU 83 + QD PHE 79 OK 75 75 100 100 2.3-4.0 2.1/10899=48, ~10584=44...(25) QD2 LEU 12 - QD PHE 79 far 0 69 0 - 7.1-8.5 QD1 ILE 77 - QD PHE 79 far 0 99 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 11096 from cnoeabs.peaks (0.56, 3.67, 40.05 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 83 + HB3 PHE 79 OK 100 100 100 100 4.6-6.0 10839/2.4=91...(18) QD1 ILE 77 - HB3 PHE 79 far 4 79 5 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 11097 from cnoeabs.peaks (2.87, 3.79, 40.05 ppm; 5.74 A): 2 out of 4 assignments used, quality = 0.90: HB2 ASN 78 + HB2 PHE 79 OK 76 88 100 86 4.7-5.8 4.6/7145=85, 9990/9959=5 HB3 ASN 78 + HB2 PHE 79 OK 56 65 100 86 4.7-6.2 4.6/7145=85, 2486/10392=3 HE3 LYS 88 - HB2 PHE 79 far 0 95 0 - 8.1-11.2 HE2 LYS 88 - HB2 PHE 79 far 0 98 0 - 8.2-11.3 Violated in 0 structures by 0.00 A. Peak 11098 from cnoeabs.peaks (7.03, 7.68, 132.28 ppm; 5.29 A): 1 out of 2 assignments used, quality = 0.89: QE PHE 99 + QD PHE 79 OK 89 89 100 100 1.9-3.0 2.2/10846=97...(24) HE21 GLN 81 - QD PHE 79 far 0 100 0 - 7.7-10.8 Violated in 0 structures by 0.00 A. Peak 11099 from cnoeabs.peaks (3.46, 7.31, 131.10 ppm; 6.00 A): 3 out of 4 assignments used, quality = 0.99: HA ALA 95 + QE PHE 79 OK 89 98 90 100 3.7-12.3 8522/10685=93...(12) HA ALA 95 + QE PHE 104 OK 84 88 95 100 3.9-9.2 ~10131=77, ~11120=71...(12) HB3 TRP 80 + QE PHE 79 OK 53 99 55 97 4.7-8.2 ~10006=37, ~5668=35...(11) HB3 TRP 80 - QE PHE 104 poor 7 89 25 31 5.8-9.6 11274/8885=14...(3) Violated in 1 structures by 0.00 A. Peak 11102 from cnoeabs.peaks (7.68, 6.93, 128.33 ppm; 6.00 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 79 + HZ PHE 99 OK 100 100 100 100 2.1-5.0 2.4/9992=98...(18) HE3 TRP 16 - HZ PHE 99 far 5 100 5 - 6.4-12.0 H LYS 84 - HZ PHE 99 far 0 87 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 11103 from cnoeabs.peaks (0.28, 3.77, 62.23 ppm; 5.04 A): 1 out of 3 assignments used, quality = 0.88: QG1 VAL 21 + HA TRP 80 OK 88 88 100 100 5.1-6.1 11272/3.0=70...(15) QG2 VAL 76 - HA TRP 80 far 0 99 0 - 6.7-7.6 HG2 LYS 98 - HA TRP 80 far 0 70 0 - 7.5-11.5 Violated in 20 structures by 0.54 A. Peak 11105 from cnoeabs.peaks (6.85, 3.12, 39.70 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.99: HZ PHE 104 + HB3 PHE 99 OK 99 99 100 100 2.7-5.1 10845/2.7=97, 11116=96...(14) Violated in 0 structures by 0.00 A. Peak 11106 from cnoeabs.peaks (6.85, 7.31, 132.56 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.99: HZ PHE 104 + QD PHE 99 OK 99 99 100 100 2.0-4.0 11116/2.7=55...(18) Violated in 0 structures by 0.00 A. Peak 11108 from cnoeabs.peaks (3.66, 6.93, 128.33 ppm; 6.00 A): 1 out of 4 assignments used, quality = 0.99: HB3 PHE 79 + HZ PHE 99 OK 99 99 100 100 2.0-5.1 9992=99, 1.8/10849=98...(16) HD3 PRO 100 - HZ PHE 99 far 8 75 10 - 5.8-8.2 HA LEU 83 - HZ PHE 99 far 0 77 0 - 9.1-12.0 HA GLN 96 - HZ PHE 99 far 0 59 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 11109 from cnoeabs.peaks (3.77, 6.93, 128.33 ppm; 5.57 A): 1 out of 3 assignments used, quality = 0.91: HB2 PHE 79 + HZ PHE 99 OK 91 91 100 100 2.3-4.5 1.8/9992=99, 8517=84...(17) HA TRP 80 - HZ PHE 99 poor 18 100 30 61 5.7-9.1 10006/10844=28...(8) HB3 TRP 16 - HZ PHE 99 far 0 99 0 - 8.8-13.9 Violated in 0 structures by 0.00 A. Peak 11110 from cnoeabs.peaks (2.26, 6.93, 128.33 ppm; 5.04 A): 2 out of 6 assignments used, quality = 1.00: HB2 GLU 75 + HZ PHE 99 OK 99 100 100 99 2.4-5.7 ~9945=43, 10499/2.2=35...(20) HB3 GLU 75 + HZ PHE 99 OK 99 99 100 99 2.5-6.1 ~9945=43, 10499/2.2=35...(20) HB3 GLN 72 - HZ PHE 99 far 5 96 5 - 6.1-9.1 HG3 GLU 101 - HZ PHE 99 far 5 92 5 - 5.5-11.0 HG2 GLU 101 - HZ PHE 99 far 0 93 0 - 7.2-11.7 HG2 GLN 72 - HZ PHE 99 far 0 75 0 - 7.8-9.9 Violated in 1 structures by 0.01 A. Peak 11111 from cnoeabs.peaks (3.48, 7.05, 130.40 ppm; 4.59 A): 4 out of 7 assignments used, quality = 1.00: HB2 SER 38 + QE PHE 40 OK 89 89 100 99 3.2-4.5 1.8/8272=84, 8271=50...(13) HA LEU 51 + QE PHE 40 OK 84 84 100 100 1.9-3.1 8325/2.2=45...(26) HA VAL 76 + QE PHE 99 OK 63 63 100 100 2.3-3.3 9922=61, 10704/2.2=56...(22) HA ALA 95 + QE PHE 99 OK 52 99 60 88 5.0-12.7 ~10856=46...(7) HB3 TRP 80 - QE PHE 99 poor 15 99 35 44 5.0-7.5 10834/10841=13...(8) HA GLN 49 - QE PHE 40 far 0 67 0 - 7.0-8.4 HA ARG 66 - QE PHE 40 far 0 70 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 11112 from cnoeabs.peaks (2.26, 7.05, 130.40 ppm; 4.31 A): 5 out of 14 assignments used, quality = 1.00: HB2 GLU 75 + QE PHE 99 OK 95 97 100 98 2.1-3.9 3.0/9945=43, 10499=34...(17) HB3 GLU 75 + QE PHE 99 OK 95 97 100 98 2.1-4.3 3.0/9945=43, 10499=34...(17) HG3 GLU 54 + QE PHE 40 OK 89 89 100 100 3.6-4.6 10765/2.2=61, ~10764=45...(19) HG3 GLU 101 + QE PHE 99 OK 22 83 65 40 3.1-8.9 3.0/10853=12...(5) HB3 GLN 72 + QE PHE 99 OK 21 90 45 52 4.4-7.3 3.0/2278=24...(5) HG2 GLU 101 - QE PHE 99 far 4 85 5 - 4.8-9.5 HG2 GLN 72 - QE PHE 99 far 0 63 0 - 6.4-8.3 HB3 GLN 49 - QE PHE 40 far 0 88 0 - 7.7-9.3 HG3 GLU 94 - QE PHE 99 far 0 100 0 - 8.4-12.9 HG2 GLN 89 - QE PHE 99 far 0 98 0 - 8.5-15.4 HG3 GLN 89 - QE PHE 99 far 0 90 0 - 8.5-16.6 HG2 GLN 96 - QE PHE 99 far 0 99 0 - 8.9-11.9 HB2 GLN 86 - QE PHE 99 far 0 99 0 - 10.0-12.8 HG2 GLN 72 - QE PHE 40 far 0 51 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 11113 from cnoeabs.peaks (0.28, 7.05, 130.40 ppm; 5.36 A): 2 out of 5 assignments used, quality = 1.00: QG2 VAL 76 + QE PHE 99 OK 99 99 100 100 2.3-3.2 10984/2.2=97...(28) HG2 LYS 98 + QE PHE 99 OK 66 69 95 100 2.7-7.1 ~10915=59, ~10731=56...(25) QG1 VAL 21 - QE PHE 99 far 0 88 0 - 7.2-8.3 QG1 VAL 21 - QE PHE 40 far 0 74 0 - 8.6-10.2 QG2 VAL 76 - QE PHE 40 far 0 88 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 11114 from cnoeabs.peaks (0.27, 6.93, 128.33 ppm; 5.48 A): 2 out of 3 assignments used, quality = 0.97: QG2 VAL 76 + HZ PHE 99 OK 93 93 100 100 3.0-4.0 10984=93, 2.1/10985=89...(18) HG2 LYS 98 + HZ PHE 99 OK 56 88 70 91 3.6-8.6 10854/2.2=33, ~10882=19...(14) QG1 VAL 21 - HZ PHE 99 far 0 69 0 - 7.2-9.7 Violated in 0 structures by 0.00 A. Peak 11115 from cnoeabs.peaks (0.28, 3.12, 39.70 ppm; 5.87 A): 2 out of 3 assignments used, quality = 1.00: QG2 VAL 76 + HB3 PHE 99 OK 99 99 100 100 2.7-4.1 10168/2.7=92...(15) HG2 LYS 98 + HB3 PHE 99 OK 38 69 55 100 4.7-8.0 ~10915=65, ~10731=60...(20) QG1 VAL 21 - HB3 PHE 99 far 0 88 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 11116 from cnoeabs.peaks (3.10, 6.85, 128.55 ppm; 5.16 A): 1 out of 2 assignments used, quality = 0.88: HB3 PHE 99 + HZ PHE 104 OK 88 88 100 100 2.7-5.1 2.7/10845=90...(14) HB2 TRP 16 - HZ PHE 104 far 7 66 10 - 5.4-10.8 Violated in 0 structures by 0.00 A. Peak 11117 from cnoeabs.peaks (3.01, 6.85, 128.55 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.92: HB2 PHE 99 + HZ PHE 104 OK 92 92 100 100 1.9-4.1 2.7/10845=95...(12) Violated in 0 structures by 0.00 A. Peak 11118 from cnoeabs.peaks (0.84, 6.85, 128.55 ppm; 5.41 A): 1 out of 8 assignments used, quality = 0.93: QG2 VAL 102 + HZ PHE 104 OK 93 93 100 100 4.1-5.6 10211/10504=87...(15) HD2 LYS 98 - HZ PHE 104 poor 17 70 25 - 5.2-8.1 QG2 ILE 23 - HZ PHE 104 poor 15 56 50 55 6.0-9.5 8141/10504=27...(5) QG1 VAL 103 - HZ PHE 104 far 6 63 10 - 6.7-8.5 QD1 LEU 12 - HZ PHE 104 far 0 91 0 - 7.6-9.8 QG2 ILE 11 - HZ PHE 104 far 0 89 0 - 8.1-10.0 HG LEU 15 - HZ PHE 104 far 0 93 0 - 9.6-12.6 QD2 LEU 17 - HZ PHE 104 far 0 92 0 - 9.9-13.8 Violated in 5 structures by 0.04 A. Peak 11119 from cnoeabs.peaks (0.91, 6.85, 128.55 ppm; 6.00 A): 2 out of 3 assignments used, quality = 0.85: QG1 VAL 76 + HZ PHE 104 OK 68 68 100 100 3.1-6.1 2.1/10504=96, 9918=77...(12) QG1 VAL 14 + HZ PHE 104 OK 52 56 100 93 3.1-6.8 ~8817=44, 11227/3.8=44...(11) QG2 VAL 103 - HZ PHE 104 poor 18 84 25 84 6.8-8.9 10244/7.2=28...(9) Violated in 0 structures by 0.00 A. Peak 11120 from cnoeabs.peaks (-0.02, 6.85, 128.55 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.88: QB ALA 95 + HZ PHE 104 OK 88 93 95 100 2.0-9.4 10131=98, 10856/10845=61...(11) HB VAL 21 - HZ PHE 104 far 0 93 0 - 8.3-13.8 Violated in 1 structures by 0.21 A. Peak 11121 from cnoeabs.peaks (0.28, 6.85, 128.55 ppm; 6.00 A): 2 out of 3 assignments used, quality = 0.93: QG2 VAL 76 + HZ PHE 104 OK 90 90 100 100 3.4-5.8 2.1/9918=98, 10504=95...(14) HG2 LYS 98 + HZ PHE 104 OK 28 63 90 49 4.4-7.9 10146/10845=16...(7) QG1 VAL 21 - HZ PHE 104 far 4 74 5 - 7.0-11.7 Violated in 0 structures by 0.00 A. Peak 11123 from cnoeabs.peaks (3.05, 7.30, 131.11 ppm; 6.00 A): 2 out of 2 assignments used, quality = 0.89: HB2 PHE 99 + QE PHE 79 OK 71 73 100 97 6.0-7.4 ~10846=78, 4.5/5711=43...(7) HB2 PHE 99 + QE PHE 104 OK 62 62 100 100 2.0-3.6 ~10845=79, ~11116=75...(18) Violated in 0 structures by 0.00 A. Peak 11125 from cnoeabs.peaks (8.41, 0.58, 13.39 ppm; 3.81 A): 2 out of 5 assignments used, quality = 0.99: H TRP 48 + QD1 ILE 77 OK 98 100 100 98 2.7-3.7 3.6/10789=59...(12) H ASN 78 + QD1 ILE 77 OK 55 57 100 95 4.7-4.9 3.9/2465=55, 3.6/2424=50...(9) H ALA 73 - QD1 ILE 77 far 11 73 15 - 5.1-5.8 H ASP 53 - QD1 ILE 77 far 0 81 0 - 8.5-10.0 H VAL 103 - QD1 ILE 77 far 0 59 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 11126 from cnoeabs.peaks (3.54, 0.50, 29.37 ppm; 6.00 A): 2 out of 4 assignments used, quality = 1.00: HA THR 74 + HG12 ILE 77 OK 99 99 100 100 4.4-5.7 8497/2.1=99, 2338/3.0=98...(16) HA VAL 76 + HG12 ILE 77 OK 95 96 100 100 5.4-6.6 3.6/2446=91, 3.0/9951=46...(11) HA PRO 43 - HG12 ILE 77 far 14 91 15 - 7.0-9.6 HD2 PRO 43 - HG12 ILE 77 far 0 100 0 - 8.0-12.1 Violated in 0 structures by 0.00 A. Peak 11127 from cnoeabs.peaks (3.54, 1.57, 29.37 ppm; 5.13 A): 6 out of 9 assignments used, quality = 1.00: HA THR 74 + HG13 ILE 77 OK 100 100 100 100 4.1-5.7 8497/2.1=98, 2338/3.0=91...(13) HA VAL 76 + HG13 ILE 77 OK 84 91 95 98 5.2-6.6 3.6/7098=82, ~9977=31...(11) HA GLU 56 + HB2 ARG 66 OK 78 78 100 100 4.7-6.1 9525/3.4=78, 9526/3.4=76...(14) HA ILE 67 + HB2 ARG 66 OK 64 64 100 100 4.5-5.6 ~6875=69, ~6876=47...(18) HA GLU 56 + HB3 LYS 58 OK 48 63 85 89 5.0-7.1 9560/6748=72...(6) HB3 TRP 60 + HB3 LYS 58 OK 30 36 100 84 5.2-6.3 4.3/9618=50...(6) HA PRO 43 - HG13 ILE 77 far 0 84 0 - 7.4-9.7 HD2 PRO 43 - HG13 ILE 77 far 0 98 0 - 8.4-12.1 HB3 TRP 60 - HB2 ARG 66 far 0 46 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 11129 from cnoeabs.peaks (6.88, 3.86, 49.50 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.52: HH2 TRP 80 + HD3 PRO 43 OK 52 100 55 95 3.9-6.7 2.4/9248=54, 9247/1.8=51...(8) QD PHE 41 - HD3 PRO 43 far 9 90 10 - 5.6-8.6 Violated in 16 structures by 1.21 A. Peak 11130 from cnoeabs.peaks (6.83, 3.53, 49.50 ppm; 5.18 A): 2 out of 3 assignments used, quality = 0.97: HD1 TRP 42 + HD2 PRO 43 OK 89 100 100 89 3.1-4.8 8563/1.8=49, 10713=48...(6) HZ2 TRP 80 + HD2 PRO 43 OK 71 90 80 99 3.6-7.9 ~11129=67, 10512/9244=52...(8) HZ PHE 41 - HD2 PRO 43 far 5 100 5 - 5.8-12.2 Violated in 0 structures by 0.00 A. Peak 11131 from cnoeabs.peaks (3.77, 1.35, 26.27 ppm; 5.55 A): 3 out of 4 assignments used, quality = 1.00: HA TRP 80 + HG LEU 83 OK 100 100 100 100 2.1-3.2 9998=92, 9997/3.0=86...(14) HB2 PHE 79 + HG LEU 83 OK 89 90 100 100 3.7-6.2 ~10839=60, ~11096=56...(17) HA LYS 84 + HG LEU 83 OK 61 61 100 100 6.1-6.3 2.9/10592=77, ~10558=55...(16) HB3 TRP 16 - HG LEU 83 far 0 99 0 - 8.6-10.9 Violated in 0 structures by 0.00 A. Peak 11132 from cnoeabs.peaks (3.77, 1.24, 40.25 ppm; 5.25 A): 3 out of 4 assignments used, quality = 1.00: HA TRP 80 + HB2 LEU 83 OK 100 100 100 100 2.9-4.7 9997/1.8=94, 9999=85...(9) HA LYS 84 + HB2 LEU 83 OK 61 61 100 99 4.0-4.9 ~10558=64, ~10592=42...(19) HB2 PHE 79 + HB2 LEU 83 OK 27 90 30 100 5.7-9.0 ~10839=46, ~11096=43...(16) HB3 TRP 16 - HB2 LEU 83 far 0 99 0 - 8.2-10.3 Violated in 0 structures by 0.00 A. Peak 11136 from cnoeabs.peaks (3.65, 2.18, 33.17 ppm; 5.78 A): 3 out of 7 assignments used, quality = 1.00: HB3 SER 34 + HG3 GLN 27 OK 100 100 100 100 1.8-4.8 8557/1.8=100, 9125=98...(19) HD3 PRO 100 + HB VAL 102 OK 81 88 100 92 3.5-6.8 4.8/9007=60...(4) HB2 SER 9 + HG3 GLN 27 OK 24 100 30 80 6.2-8.9 9049/6355=42...(7) HB3 SER 9 - HG3 GLN 27 far 15 100 15 - 6.7-9.4 HA2 GLY 97 - HB VAL 102 far 0 92 0 - 7.4-9.4 HB3 PHE 79 - HB VAL 102 far 0 91 0 - 8.0-9.2 HA2 GLY 30 - HG3 GLN 27 far 0 68 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 11138 from cnoeabs.peaks (2.63, 7.25, 130.98 ppm; 6.00 A): 2 out of 3 assignments used, quality = 0.98: HB3 ASP 65 + QE PHE 10 OK 89 89 100 100 3.2-3.8 ~10728=69, ~10466=68...(12) HB3 PHE 10 + QE PHE 10 OK 79 79 100 100 4.4-4.4 4.4=100 HE2 LYS 13 - QE PHE 10 far 0 64 0 - 9.2-14.1 Violated in 0 structures by 0.00 A. Peak 11139 from cnoeabs.peaks (2.96, 7.25, 130.98 ppm; 6.00 A): 0 out of 1 assignment used, quality = 0.00: HB2 TRP 60 - QE PHE 10 poor 17 100 25 68 7.2-8.3 4.2/5516=34, 6.4/5656=26...(5) Violated in 20 structures by 1.64 A. Peak 11140 from cnoeabs.peaks (3.64, 7.25, 130.98 ppm; 5.63 A): 2 out of 4 assignments used, quality = 1.00: HB2 SER 9 + QE PHE 10 OK 98 98 100 100 5.4-6.1 4.3/8726=73, 1.8/8700=67...(14) HB3 SER 9 + QE PHE 10 OK 98 98 100 100 5.4-5.9 4.3/8726=73, 8700=67...(14) HB3 SER 34 - QE PHE 10 far 5 95 5 - 7.0-9.3 HA GLU 63 - QE PHE 10 far 3 64 5 - 7.1-8.0 Violated in 0 structures by 0.00 A. Peak 11141 from cnoeabs.peaks (2.02, 2.94, 40.59 ppm; 6.00 A): 2 out of 7 assignments used, quality = 0.98: QE MET 92 + HB3 PHE 104 OK 86 96 90 100 2.0-9.8 11020/2.5=95...(10) QE MET 92 + HB2 PHE 104 OK 86 96 90 100 2.1-10.3 11020/2.5=95...(10) HB ILE 90 - HB3 PHE 104 far 0 68 0 - 8.3-13.2 HB ILE 90 - HB2 PHE 104 far 0 67 0 - 8.5-14.3 HB3 PRO 100 - HB2 PHE 104 far 0 82 0 - 9.1-13.3 HB ILE 90 - HB3 ASP 82 far 0 59 0 - 9.5-16.4 HB2 TYR 39 - HB3 PHE 104 far 0 97 0 - 9.7-13.9 Violated in 3 structures by 0.29 A. Peak 11142 from cnoeabs.peaks (0.92, 7.17, 131.44 ppm; 6.00 A): 3 out of 5 assignments used, quality = 0.99: QG1 VAL 76 + QD PHE 104 OK 84 86 100 98 4.7-5.9 9918/3.8=81, ~10502=44...(8) QG2 VAL 103 + QD PHE 104 OK 80 81 100 100 4.5-5.4 3.2/10729=87...(17) QG1 VAL 14 + QD PHE 104 OK 76 76 100 100 2.5-4.5 2.1/8818=78, 11227=64...(16) HB2 LEU 15 - QD PHE 104 poor 12 59 45 46 6.4-8.4 4.6/11202=29...(3) QG1 VAL 69 - QD PHE 104 far 0 76 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 11143 from cnoeabs.peaks (4.95, 3.81, 64.55 ppm; 4.13 A): 2 out of 2 assignments used, quality = 0.97: HA LEU 15 + HB3 SER 105 OK 86 100 100 86 2.8-4.4 405/10251=36...(9) HA LEU 15 + HB2 SER 105 OK 78 100 100 79 3.7-5.5 405/10251=30...(10) Violated in 2 structures by 0.01 A. Peak 11144 from cnoeabs.peaks (3.82, 0.84, 25.81 ppm; 6.00 A): 4 out of 9 assignments used, quality = 1.00: HB3 SER 105 + HG LEU 15 OK 100 100 100 100 2.0-5.5 10251/2.1=55, 10253=53...(15) HB2 SER 105 + HG LEU 15 OK 100 100 100 100 2.8-6.3 ~10251=53, 1.8/10253=53...(14) HB3 TRP 16 + QD1 LEU 17 OK 39 58 95 70 6.6-7.6 4.3/474=48, 4.0/6161=23...(4) HB3 TRP 16 + HG LEU 15 OK 22 59 100 37 4.7-7.4 4.0/6161=28, 8099/2.1=6 HB3 SER 107 - HG LEU 15 far 11 75 15 - 4.2-14.3 HB3 SER 105 - QD1 LEU 17 far 10 99 10 - 7.2-8.9 HB3 SER 107 - QD1 LEU 17 far 7 74 10 - 6.5-17.0 HB2 SER 105 - QD1 LEU 17 far 0 99 0 - 7.5-10.0 HA LYS 84 - QD1 LEU 17 far 0 97 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 11145 from cnoeabs.peaks (7.00, 1.38, 26.78 ppm; 5.30 A): 1 out of 2 assignments used, quality = 0.81: QE PHE 41 + HG LEU 17 OK 81 81 100 100 3.5-6.3 11146/2.1=96, ~10938=49...(16) HE21 GLN 72 - HG13 ILE 11 far 0 24 0 - 7.1-9.8 Violated in 2 structures by 0.05 A. Peak 11146 from cnoeabs.peaks (7.00, 0.84, 25.77 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.66: QE PHE 41 + QD1 LEU 17 OK 66 68 100 98 1.9-3.9 2.2/10938=47...(18) QE PHE 41 - HG LEU 15 poor 20 67 30 - 4.5-10.2 Violated in 0 structures by 0.00 A. Peak 11147 from cnoeabs.peaks (6.87, 0.84, 22.53 ppm; 4.16 A): 2 out of 4 assignments used, quality = 0.90: HZ PHE 104 + QG2 VAL 102 OK 76 77 100 99 4.1-5.6 10504/10211=43...(15) QD PHE 41 + QD2 LEU 17 OK 57 81 75 94 3.5-6.2 ~11146=46, ~11145=34...(15) HH2 TRP 80 - QD2 LEU 17 far 0 100 0 - 8.2-10.8 HZ PHE 104 - QD2 LEU 17 far 0 96 0 - 9.9-13.8 Violated in 12 structures by 0.29 A. Peak 11148 from cnoeabs.peaks (0.82, 0.31, 20.01 ppm; 3.92 A): 2 out of 10 assignments used, quality = 0.97: QG2 ILE 23 + QG1 VAL 21 OK 94 95 100 99 3.1-3.8 11149/2.1=94, 8141=43...(13) QD1 LEU 17 + QG1 VAL 21 OK 52 96 90 61 4.4-5.5 10309/3.2=19...(10) QD1 LEU 12 - QG1 VAL 21 far 0 84 0 - 6.3-7.2 QD1 LEU 51 - QG1 VAL 21 far 0 63 0 - 6.3-9.7 QD2 LEU 17 - QG1 VAL 21 far 0 88 0 - 6.3-7.3 HB2 LYS 84 - QG1 VAL 21 far 0 94 0 - 6.7-9.0 QG2 ILE 90 - QG1 VAL 21 far 0 59 0 - 6.9-12.3 QG2 VAL 102 - QG1 VAL 21 far 0 93 0 - 7.6-8.2 HG LEU 15 - QG1 VAL 21 far 0 91 0 - 7.8-9.3 QG2 VAL 25 - QG1 VAL 21 far 0 82 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 11149 from cnoeabs.peaks (0.81, 0.70, 22.15 ppm; 2.71 A): 1 out of 11 assignments used, quality = 0.66: QG2 ILE 23 + QG2 VAL 21 OK 66 99 100 67 2.8-3.5 10929/8500=24, 765=20...(10) QD1 LEU 17 - QG2 VAL 21 far 9 88 10 - 4.1-5.0 QG2 ILE 90 - QG2 VAL 21 far 0 73 0 - 5.2-10.7 QD2 LEU 17 - QG2 VAL 21 far 0 77 0 - 5.3-6.2 QD1 LEU 12 - QG2 VAL 21 far 0 71 0 - 5.9-6.9 HG LEU 15 - QG2 VAL 21 far 0 81 0 - 6.2-7.3 QG2 VAL 102 - QG2 VAL 21 far 0 84 0 - 6.6-7.5 HB2 LYS 84 - QG2 VAL 21 far 0 85 0 - 6.9-9.8 QD1 LEU 109 - QG2 VAL 21 far 0 81 0 - 8.6-16.7 QG2 VAL 25 - QG2 VAL 21 far 0 70 0 - 8.6-10.4 QG2 VAL 69 - QG2 VAL 21 far 0 70 0 - 9.7-10.5 Violated in 20 structures by 0.42 A. Peak 11150 from cnoeabs.peaks (2.41, 0.13, 21.17 ppm; 4.64 A): 2 out of 5 assignments used, quality = 0.87: HB2 PHE 41 + QB ALA 22 OK 84 84 100 100 1.9-5.1 3.0/8132=81, 2.5/8135=72...(10) HB3 ASN 20 + QB ALA 22 OK 21 63 95 36 4.9-6.6 8113/8135=20...(4) HG2 GLN 50 - QB ALA 22 far 0 93 0 - 6.7-10.5 HG2 GLN 19 - QB ALA 22 far 0 96 0 - 8.8-11.5 HG3 GLN 19 - QB ALA 22 far 0 96 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 11151 from cnoeabs.peaks (6.98, 0.13, 21.17 ppm; 3.76 A): 1 out of 2 assignments used, quality = 0.97: QE PHE 41 + QB ALA 22 OK 97 99 100 98 2.6-4.6 2.2/8135=60...(15) HD22 ASN 108 - QB ALA 22 far 0 90 0 - 6.3-18.1 Violated in 11 structures by 0.19 A. Peak 11152 from cnoeabs.peaks (6.82, 0.13, 21.17 ppm; 4.25 A): 2 out of 3 assignments used, quality = 0.89: HZ PHE 41 + QB ALA 22 OK 85 96 90 98 3.5-6.6 2.2/11151=82...(11) HD1 TRP 42 + QB ALA 22 OK 25 99 85 30 4.6-6.1 5.9/9236=29, 10938/8126=1 HZ2 TRP 80 - QB ALA 22 far 0 99 0 - 7.5-8.9 Violated in 14 structures by 0.25 A. Peak 11153 from cnoeabs.peaks (1.49, 0.75, 13.70 ppm; 2.75 A): 3 out of 15 assignments used, quality = 0.91: HB3 LEU 51 + QD1 ILE 23 OK 66 99 85 78 2.4-4.6 1477/8144=22...(19) QB ALA 73 + QD1 ILE 23 OK 65 75 100 86 1.9-2.4 2.1/8919=29, 8493=27...(20) HD3 LYS 13 + QD1 ILE 11 OK 21 89 45 54 3.2-6.8 3.0/8803=14, 1.8/8804=12...(12) HG LEU 12 - QD1 ILE 23 poor 14 70 20 - 4.0-4.7 HD2 LYS 13 - QD1 ILE 11 far 4 89 5 - 3.7-6.2 HB ILE 77 - QD1 ILE 23 far 0 71 0 - 4.5-5.2 HB2 LEU 36 - QD1 ILE 11 far 0 58 0 - 5.3-7.8 HB2 LEU 109 - QD1 ILE 11 far 0 88 0 - 6.2-19.2 QB ALA 45 - QD1 ILE 23 far 0 84 0 - 6.5-7.4 HG LEU 12 - QD1 ILE 11 far 0 62 0 - 7.4-7.7 HD3 LYS 13 - QD1 ILE 23 far 0 96 0 - 7.8-9.7 HD2 LYS 13 - QD1 ILE 23 far 0 96 0 - 8.7-10.1 QB ALA 73 - QD1 ILE 11 far 0 68 0 - 8.8-9.2 HB2 LEU 36 - QD1 ILE 23 far 0 65 0 - 8.9-11.0 HG2 PRO 43 - QD1 ILE 23 far 0 97 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 11154 from cnoeabs.peaks (8.40, 0.80, 17.01 ppm; 4.11 A): 1 out of 7 assignments used, quality = 0.64: H TRP 48 + QG2 ILE 23 OK 64 94 95 71 4.9-5.6 ~8058=28, 8744/3.3=25...(7) H ASP 18 - QG2 ILE 90 far 13 87 15 - 4.7-12.6 H ALA 73 - QG2 ILE 23 far 10 96 10 - 5.4-6.0 H VAL 103 - QG2 ILE 23 far 0 90 0 - 6.2-7.8 H VAL 103 - QG2 ILE 90 far 0 73 0 - 8.8-17.2 H VAL 103 - QG2 ILE 28 far 0 76 0 - 8.9-10.6 H ASP 18 - QG2 ILE 23 far 0 100 0 - 9.9-10.6 Violated in 20 structures by 1.09 A. Peak 11155 from cnoeabs.peaks (0.76, 1.98, 31.91 ppm; 3.71 A): 6 out of 21 assignments used, quality = 0.99: QG2 VAL 29 + HB3 GLN 27 OK 59 60 100 99 4.1-4.7 8195/3.0=47, 8194/3.0=45...(18) QG2 VAL 29 + HB2 GLN 27 OK 59 59 100 99 4.0-4.9 8195/3.0=47, 8194/3.0=45...(18) QD2 LEU 36 + HB3 GLN 27 OK 58 58 100 100 1.9-3.8 2.1/8253=40, ~8254=32...(32) QD2 LEU 36 + HB2 GLN 27 OK 57 58 100 100 2.1-3.0 2.1/8253=40, ~8254=32...(33) QG1 VAL 29 + HB2 LYS 31 OK 57 100 60 95 3.1-7.9 8197=86, 9095/825=39...(4) QG2 VAL 29 + HB2 LYS 31 OK 23 73 40 78 4.4-8.8 2.1/8197=63...(3) QG2 ILE 28 - HB2 LYS 31 far 4 85 5 - 5.2-7.1 QD1 ILE 11 - HB3 GLN 27 far 0 87 0 - 5.6-6.8 QD1 ILE 11 - HB2 GLN 27 far 0 87 0 - 5.8-6.9 QG2 ILE 28 - HB3 GLN 27 far 0 71 0 - 6.0-7.0 QG2 ILE 28 - HB2 GLN 27 far 0 71 0 - 6.0-7.1 QG1 VAL 29 - HB2 GLN 27 far 0 89 0 - 6.2-7.3 QG1 VAL 29 - HB3 GLN 27 far 0 89 0 - 6.3-7.1 HB3 LEU 55 - HB2 GLN 27 far 0 85 0 - 7.3-9.5 QG2 VAL 69 - HB2 GLN 27 far 0 75 0 - 7.5-8.2 QG2 VAL 69 - HB3 GLN 27 far 0 75 0 - 7.6-9.0 QD2 LEU 109 - HB2 LYS 31 far 0 100 0 - 7.8-27.0 QD1 ILE 11 - HB2 LYS 31 far 0 99 0 - 8.5-11.2 HB3 LEU 55 - HB3 GLN 27 far 0 85 0 - 8.5-10.9 QD1 ILE 11 - HB3 PRO 100 far 0 90 0 - 9.2-11.3 QD2 LEU 109 - HB3 GLN 27 far 0 89 0 - 9.2-23.0 Violated in 0 structures by 0.00 A. Peak 11156 from cnoeabs.peaks (0.71, 1.98, 31.91 ppm; 3.90 A): 4 out of 12 assignments used, quality = 0.99: QG2 VAL 29 + HB3 GLN 27 OK 87 87 100 100 4.1-4.7 8195/3.0=69, 8194/3.0=67...(18) QG2 VAL 29 + HB2 GLN 27 OK 86 86 100 100 4.0-4.9 8195/3.0=69, 8194/3.0=67...(18) QG2 VAL 29 + HB2 LYS 31 OK 51 99 60 85 4.4-8.8 2.1/8197=69...(3) QG1 VAL 29 + HB2 LYS 31 OK 27 63 60 72 3.1-7.9 8197=62, 9085/6404=22 QD1 ILE 28 - HB3 GLN 27 poor 12 58 20 - 4.2-7.4 QD1 ILE 28 - HB2 GLN 27 poor 12 58 20 - 4.2-7.3 QG1 VAL 29 - HB2 GLN 27 far 0 51 0 - 6.2-7.3 QG1 VAL 29 - HB3 GLN 27 far 0 51 0 - 6.3-7.1 QD1 ILE 28 - HB2 LYS 31 far 0 71 0 - 6.9-10.0 QD2 LEU 109 - HB2 LYS 31 far 0 59 0 - 7.8-27.0 QD1 ILE 28 - HB3 PRO 100 far 0 60 0 - 8.8-12.4 QD2 LEU 109 - HB3 GLN 27 far 0 48 0 - 9.2-23.0 Violated in 4 structures by 0.01 A. Peak 11157 from cnoeabs.peaks (3.85, 1.64, 31.96 ppm; 6.00 A): 2 out of 3 assignments used, quality = 0.99: HD3 PRO 43 + HB3 PRO 43 OK 98 98 100 100 3.9-4.0 3.0=100 HA3 GLY 32 + HB3 LYS 31 OK 69 69 100 100 4.0-6.0 6413/4.6=90, ~6404=78...(8) HA GLN 81 - HB3 PRO 43 far 0 98 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 11158 from cnoeabs.peaks (1.92, 0.58, 31.96 ppm; 6.00 A): 2 out of 2 assignments used, quality = 1.00: HG3 PRO 43 + HB2 PRO 43 OK 99 99 100 100 2.3-2.7 2.3=100 HB3 ARG 44 + HB2 PRO 43 OK 48 77 65 96 5.9-7.7 1269/3.7=73, ~9251=36...(8) Violated in 0 structures by 0.00 A. Peak 11159 from cnoeabs.peaks (1.50, 0.58, 31.96 ppm; 6.00 A): 2 out of 3 assignments used, quality = 0.98: HG2 PRO 43 + HB2 PRO 43 OK 95 95 100 100 2.3-3.0 2.3=100 QB ALA 45 + HB2 PRO 43 OK 65 79 100 82 6.6-7.4 ~9267=52, 6527/3.7=40...(4) HB ILE 77 - HB2 PRO 43 far 0 65 0 - 8.4-11.3 Violated in 0 structures by 0.00 A. Peak 11160 from cnoeabs.peaks (1.72, 1.11, 26.59 ppm; 5.43 A): 3 out of 5 assignments used, quality = 1.00: HG12 ILE 23 + HG LEU 51 OK 95 100 95 100 4.2-7.0 8932/2.1=49, ~8144=44...(21) HB VAL 25 + HG LEU 51 OK 95 95 100 100 1.9-5.8 ~10911=53, 8943/2.1=36...(28) HG LEU 55 + HG LEU 51 OK 90 93 100 97 3.2-5.8 2.1/10429=40, ~8071=25...(24) HB3 ARG 66 - HG LEU 51 far 15 99 15 - 6.0-9.6 HB3 LEU 36 - HG LEU 51 far 4 90 5 - 6.2-9.5 Violated in 0 structures by 0.00 A. Peak 11161 from cnoeabs.peaks (1.11, 1.74, 25.56 ppm; 4.50 A): 5 out of 10 assignments used, quality = 1.00: HG LEU 51 + HG LEU 55 OK 93 100 100 93 3.2-5.8 10429/2.1=37, ~8071=19...(23) HB2 LEU 51 + HG LEU 55 OK 86 99 95 91 3.5-6.0 ~10429=20, ~9496=20...(22) HG3 ARG 66 + HG LEU 55 OK 74 93 80 100 4.9-6.4 9712/2.1=50, ~9710=33...(49) HB2 LEU 51 + HG12 ILE 23 OK 57 77 75 98 3.5-7.0 ~11153=34, 3.1/8324=32...(20) HG LEU 51 + HG12 ILE 23 OK 47 80 60 98 4.2-7.0 2.1/8324=38, ~8144=35...(20) QD1 LEU 36 - HG LEU 55 poor 19 63 30 - 5.6-6.6 HG3 LYS 13 - HG12 ILE 23 far 0 45 0 - 7.5-10.1 HB VAL 14 - HG12 ILE 23 far 0 77 0 - 7.6-8.4 HG2 LYS 13 - HG12 ILE 23 far 0 45 0 - 8.2-10.1 QG2 THR 8 - HG LEU 55 far 0 79 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 11162 from cnoeabs.peaks (3.67, 2.79, 42.68 ppm; 5.87 A): 2 out of 2 assignments used, quality = 1.00: HA GLU 63 + HD2 ARG 66 OK 100 100 100 100 2.7-3.8 1964/3.4=96, 6851/5.8=64...(12) HA LEU 55 + HD2 ARG 66 OK 70 70 100 100 4.6-6.9 9527/9525=81...(33) Violated in 0 structures by 0.00 A. Peak 11163 from cnoeabs.peaks (3.67, 1.13, 28.16 ppm; 5.33 A): 2 out of 8 assignments used, quality = 1.00: HA GLU 63 + HG3 ARG 66 OK 100 100 100 100 2.6-4.2 1964/2.9=94...(13) HA LEU 55 + HG3 ARG 66 OK 45 70 65 100 5.5-7.5 3.9/9712=49, ~11165=38...(31) HB3 PHE 79 - HD3 LYS 98 poor 19 54 55 66 4.5-7.7 ~10701=23, 2.4/10700=15...(8) HA2 GLY 97 - HD3 LYS 98 far 0 54 0 - 6.8-7.9 HA GLN 96 - HD3 LYS 98 far 0 44 0 - 7.7-9.4 HA LEU 83 - HD3 LYS 98 far 0 51 0 - 9.1-11.9 HB3 SER 9 - HG3 ARG 66 far 0 85 0 - 9.2-12.7 HB2 SER 9 - HG3 ARG 66 far 0 82 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 11164 from cnoeabs.peaks (0.78, 1.13, 28.16 ppm; 4.28 A): 3 out of 8 assignments used, quality = 1.00: HB3 LEU 55 + HG3 ARG 66 OK 98 98 100 100 3.3-4.7 11165/1.8=48...(56) QD1 ILE 67 + HG3 ARG 66 OK 92 92 100 100 1.8-4.4 8428=92, 11166/1.8=90...(22) QG2 VAL 69 + HG3 ARG 66 OK 86 100 95 91 4.2-6.0 8455/3.8=44, 10473=21...(19) QG2 ILE 90 - HD3 LYS 98 far 8 55 15 - 5.0-13.9 QD2 LEU 36 - HG3 ARG 66 far 5 99 5 - 5.5-7.8 HG2 LYS 52 - HG3 ARG 66 far 0 98 0 - 6.4-9.5 QD1 ILE 23 - HG3 ARG 66 far 0 82 0 - 9.2-11.6 QG2 ILE 23 - HD3 LYS 98 far 0 44 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 11165 from cnoeabs.peaks (0.78, 1.29, 28.16 ppm; 3.48 A): 2 out of 5 assignments used, quality = 1.00: HB3 LEU 55 + HG2 ARG 66 OK 98 98 100 99 4.0-4.9 1673/2.9=25, 3.1/9710=25...(52) QD1 ILE 67 + HG2 ARG 66 OK 92 92 100 100 2.4-3.7 11166=92, 8428/1.8=66...(18) QG2 VAL 69 - HG2 ARG 66 far 0 100 0 - 5.1-5.8 QD2 LEU 36 - HG2 ARG 66 far 0 99 0 - 6.8-7.9 HG2 LYS 52 - HG2 ARG 66 far 0 98 0 - 8.0-9.5 Violated in 1 structures by 0.00 A. Peak 11166 from cnoeabs.peaks (1.30, 0.80, 12.36 ppm; 3.06 A): 1 out of 3 assignments used, quality = 0.94: HG2 ARG 66 + QD1 ILE 67 OK 94 100 100 94 2.4-3.7 1.8/8428=55, 11165=30...(18) HB ILE 61 - QD1 ILE 67 far 0 85 0 - 6.7-8.9 HG2 LYS 58 - QD1 ILE 67 far 0 95 0 - 9.6-13.2 Violated in 14 structures by 0.12 A. Peak 11167 from cnoeabs.peaks (0.85, 1.97, 31.29 ppm; 2.91 A): 4 out of 25 assignments used, quality = 0.99: QD1 LEU 12 + HB VAL 69 OK 91 99 100 91 2.8-3.4 8077=31, 2.1/8075=20...(22) QG2 VAL 25 + HB VAL 69 OK 64 100 95 68 1.9-4.7 8077=23, 8471/10472=13...(17) QG1 VAL 69 + HB VAL 69 OK 61 61 100 100 2.1-2.1 2.1=100 QD1 LEU 51 + HB VAL 69 OK 33 100 45 72 3.5-6.0 ~11169=29, ~9401=14...(16) QG2 VAL 25 - HB3 GLN 27 far 0 78 0 - 5.1-7.6 QG2 VAL 25 - HB2 GLN 27 far 0 79 0 - 5.2-7.4 QG2 ILE 11 - HB VAL 69 far 0 100 0 - 5.4-6.1 QG1 VAL 103 - HB VAL 69 far 0 95 0 - 5.8-8.9 QG2 VAL 102 - HB VAL 69 far 0 96 0 - 5.8-6.7 QG1 VAL 69 - HB2 GLN 27 far 0 42 0 - 6.3-6.9 QG1 VAL 69 - HB3 GLN 27 far 0 42 0 - 6.3-7.7 QG2 VAL 6 - HB2 GLN 27 far 0 73 0 - 6.6-10.0 QG2 VAL 6 - HB3 GLN 27 far 0 72 0 - 6.7-10.5 QG1 VAL 6 - HB2 GLN 27 far 0 77 0 - 6.9-10.8 QG1 VAL 6 - HB3 GLN 27 far 0 76 0 - 7.2-11.3 QD1 LEU 51 - HB2 GLN 27 far 0 80 0 - 7.5-11.0 QG2 ILE 11 - HB3 GLN 27 far 0 79 0 - 7.6-8.3 QG2 ILE 11 - HB2 GLN 27 far 0 80 0 - 7.6-8.3 QD1 LEU 51 - HB3 GLN 27 far 0 79 0 - 7.9-11.5 QG1 VAL 103 - HB3 GLN 27 far 0 71 0 - 8.0-10.4 QG1 VAL 103 - HB2 GLN 27 far 0 72 0 - 8.5-10.7 QD1 LEU 109 - HB3 GLN 27 far 0 74 0 - 8.5-22.4 QD1 LEU 12 - HB2 GLN 27 far 0 78 0 - 9.5-10.6 QD1 LEU 12 - HB3 GLN 27 far 0 78 0 - 9.8-10.6 QD1 LEU 109 - HB2 GLN 27 far 0 75 0 - 9.9-23.4 Violated in 0 structures by 0.00 A. Peak 11168 from cnoeabs.peaks (1.00, 1.97, 31.29 ppm; 4.41 A): 5 out of 11 assignments used, quality = 0.98: QG1 VAL 25 + HB VAL 69 OK 68 90 100 76 1.9-5.1 2.1/8077=29, ~10320=25...(12) QG1 VAL 25 + HB2 GLN 27 OK 55 66 100 83 3.7-5.6 8974/4.0=21, 8952=21...(15) QG1 VAL 25 + HB3 GLN 27 OK 53 65 100 82 3.8-5.9 8974/4.0=21, 8952=20...(15) QG2 THR 37 + HB3 GLN 27 OK 45 80 80 71 5.4-6.9 8260/8253=31...(8) QG2 THR 37 + HB2 GLN 27 OK 43 80 75 71 5.2-6.8 8260/8253=31...(8) QG2 THR 33 - HB3 GLN 27 far 10 68 15 - 5.8-7.2 QG2 THR 33 - HB2 GLN 27 far 0 68 0 - 5.9-7.5 QG2 THR 37 - HB VAL 69 far 0 100 0 - 6.1-7.0 QG2 THR 33 - HB VAL 69 far 0 92 0 - 8.9-10.0 HB3 GLN 50 - HB VAL 69 far 0 71 0 - 9.6-12.0 QG2 THR 74 - HB VAL 69 far 0 68 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 11169 from cnoeabs.peaks (0.49, 0.78, 22.09 ppm; 2.75 A): 1 out of 4 assignments used, quality = 0.91: QD2 LEU 51 + QG2 VAL 69 OK 91 99 100 92 1.8-3.0 9401=48, 9410/8577=29...(26) HB2 LYS 52 - QG2 VAL 69 far 0 97 0 - 4.5-6.5 QG2 VAL 14 - QG2 VAL 69 far 0 96 0 - 6.8-7.4 HG12 ILE 77 - QG2 VAL 69 far 0 98 0 - 8.0-9.7 Violated in 4 structures by 0.03 A. Peak 11172 from cnoeabs.peaks (3.45, 7.30, 119.89 ppm; 4.82 A): 1 out of 2 assignments used, quality = 0.90: HB3 TRP 80 + HE3 TRP 80 OK 90 90 100 100 2.4-4.2 4.2=100 HA ALA 95 - HE3 TRP 80 far 0 89 0 - 9.8-21.0 Violated in 0 structures by 0.00 A. Peak 11173 from cnoeabs.peaks (1.51, 3.86, 57.93 ppm; 4.21 A): 1 out of 4 assignments used, quality = 0.92: HB3 LYS 84 + HA GLN 81 OK 92 99 100 93 2.6-4.2 11178=69, 1.8/11174=64...(8) HG2 PRO 43 - HA GLN 81 far 0 77 0 - 9.1-11.5 HD3 LYS 88 - HA GLN 81 far 0 99 0 - 9.4-12.7 HD2 LYS 88 - HA GLN 81 far 0 99 0 - 9.6-12.8 Violated in 1 structures by 0.00 A. Peak 11174 from cnoeabs.peaks (0.85, 3.86, 57.93 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.97: HB2 LYS 84 + HA GLN 81 OK 97 99 100 98 2.7-4.9 1.8/11173=90, 11179=57...(7) QD1 LEU 17 - HA GLN 81 far 0 99 0 - 9.4-11.6 Violated in 6 structures by 0.04 A. Peak 11175 from cnoeabs.peaks (1.70, 1.56, 40.25 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.98: HB3 LYS 88 + HB3 LEU 83 OK 98 98 100 100 2.0-4.1 10073/3.1=92...(28) Violated in 0 structures by 0.00 A. Peak 11176 from cnoeabs.peaks (1.67, 1.24, 40.25 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.93: HB3 LYS 88 + HB2 LEU 83 OK 93 93 100 100 2.3-5.7 10565/3.1=90...(29) Violated in 1 structures by 0.03 A. Peak 11178 from cnoeabs.peaks (3.87, 1.52, 30.09 ppm; 4.36 A): 2 out of 3 assignments used, quality = 0.99: HA GLN 81 + HB3 LYS 84 OK 99 99 100 100 2.6-4.2 11173=99, 11174/1.8=68...(6) HA ILE 61 + HB3 LYS 58 OK 29 34 100 85 4.4-5.3 ~6801=24, 2.9/9618=22...(16) HD3 PRO 43 - HB3 LYS 84 far 0 99 0 - 8.4-12.1 Violated in 0 structures by 0.00 A. Peak 11179 from cnoeabs.peaks (3.86, 0.84, 30.09 ppm; 5.69 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 81 + HB2 LYS 84 OK 100 100 100 100 2.7-4.9 11173/1.8=100, 11174=99...(7) HD3 PRO 43 - HB2 LYS 84 far 0 100 0 - 8.9-11.6 Violated in 0 structures by 0.00 A. Peak 11180 from cnoeabs.peaks (0.74, 1.52, 30.09 ppm; 4.20 A): 0 out of 2 assignments used, quality = 0.00: HB3 LEU 55 - HB3 LYS 58 poor 10 30 35 - 5.0-6.9 QG2 VAL 29 - HB3 LYS 58 far 0 46 0 - 9.4-10.5 Violated in 20 structures by 1.69 A. Peak 11181 from cnoeabs.peaks (0.87, 1.52, 30.09 ppm; 3.58 A): 1 out of 7 assignments used, quality = 0.73: HB2 LYS 84 + HB3 LYS 84 OK 73 73 100 100 1.8-1.8 1.8=100 QG1 VAL 6 - HB3 LYS 58 far 0 35 0 - 7.0-10.8 QG2 VAL 25 - HB3 LYS 58 far 0 38 0 - 7.1-9.8 QG2 VAL 6 - HB3 LYS 58 far 0 30 0 - 7.7-11.8 QD1 LEU 51 - HB3 LYS 58 far 0 45 0 - 7.9-11.9 QG1 VAL 69 - HB3 LYS 58 far 0 39 0 - 8.7-9.9 QD1 LEU 17 - HB3 LYS 84 far 0 70 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 11182 from cnoeabs.peaks (0.76, 2.69, 41.89 ppm; 4.53 A): 3 out of 9 assignments used, quality = 0.82: QD1 ILE 11 + HB3 PHE 10 OK 50 55 95 97 5.6-6.0 ~8060=37, 4.9/6083=33...(14) QG2 VAL 69 + HB3 PHE 10 OK 46 46 100 100 3.8-4.5 9806/1.8=77, ~8453=69...(16) QD2 LEU 36 + HB3 PHE 10 OK 34 34 100 99 3.2-3.5 8238/2.5=66, ~8241=58...(15) HB3 LEU 55 - HB3 PHE 10 far 3 53 5 - 5.8-7.6 QG2 ILE 28 - HB3 PHE 10 far 0 43 0 - 6.7-7.8 QG2 VAL 29 - HB3 PHE 10 far 0 33 0 - 7.4-8.0 QG2 ILE 90 - HE2 LYS 84 far 0 88 0 - 7.6-13.7 QD1 ILE 23 - HB3 PHE 10 far 0 56 0 - 8.8-9.8 QG1 VAL 29 - HB3 PHE 10 far 0 55 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 11183 from cnoeabs.peaks (0.76, 1.21, 27.31 ppm; 3.76 A): 0 out of 2 assignments used, quality = 0.00: QG2 ILE 90 - HG2 LYS 84 far 0 92 0 - 5.9-13.8 QG2 ILE 90 - HD2 LYS 84 far 0 84 0 - 7.2-13.9 Violated in 20 structures by 5.83 A. Peak 11184 from cnoeabs.peaks (7.53, 0.66, 13.00 ppm; 4.96 A): 1 out of 5 assignments used, quality = 0.80: H ALA 95 + QD1 ILE 90 OK 80 100 80 100 2.0-8.6 10121=90, 2.9/8522=88...(13) H LEU 83 - QD1 ILE 90 far 15 99 15 - 5.5-11.8 H GLN 86 - QD1 ILE 90 far 0 82 0 - 6.6-12.0 HD22 ASN 87 - QD1 ILE 90 far 0 96 0 - 8.0-13.4 H GLU 75 - QD1 ILE 90 far 0 100 0 - 9.7-19.2 Violated in 5 structures by 0.62 A. Peak 11185 from cnoeabs.peaks (7.41, 1.87, 28.40 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.93: H GLY 97 + HB3 GLN 96 OK 93 93 100 100 2.5-4.3 4.1=100 HZ3 TRP 16 - HB3 GLN 96 far 0 68 0 - 9.2-14.6 Violated in 0 structures by 0.00 A. Peak 11186 from cnoeabs.peaks (7.40, 1.72, 28.40 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.90: H GLY 97 + HB2 GLN 96 OK 90 90 100 100 2.7-4.2 4.1=100 HZ3 TRP 16 - HB2 GLN 96 far 0 61 0 - 8.7-14.0 Violated in 0 structures by 0.00 A. Peak 11188 from cnoeabs.peaks (8.46, 1.23, 41.65 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: H ALA 22 + HB3 LEU 15 OK 100 100 100 100 2.9-4.4 11193/4.0=76, ~8125=67...(17) Violated in 0 structures by 0.00 A. Peak 11189 from cnoeabs.peaks (8.86, 0.84, 25.81 ppm; 6.00 A): 3 out of 7 assignments used, quality = 1.00: H SER 105 + HG LEU 15 OK 98 100 100 99 3.7-7.0 10249/4.3=61...(11) H LEU 15 + HG LEU 15 OK 65 65 100 100 3.7-4.7 5.0=100 H LEU 15 + QD1 LEU 17 OK 63 65 100 97 4.8-6.2 4.0/391=44, 3.0/389=39...(13) H SER 105 - QD1 LEU 17 far 0 99 0 - 8.2-9.8 H LYS 13 - HG LEU 15 far 0 100 0 - 8.3-10.5 H TRP 80 - QD1 LEU 17 far 0 84 0 - 9.8-11.1 H LYS 13 - QD1 LEU 17 far 0 100 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 11190 from cnoeabs.peaks (8.46, 0.84, 25.81 ppm; 5.14 A): 2 out of 2 assignments used, quality = 0.99: H ALA 22 + QD1 LEU 17 OK 97 100 100 97 3.1-4.3 2.9/8126=34, 11196=31...(15) H ALA 22 + HG LEU 15 OK 80 100 80 100 5.2-6.9 ~8125=63, 11188/3.0=54...(13) Violated in 0 structures by 0.00 A. Peak 11191 from cnoeabs.peaks (6.32, 0.96, 41.65 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.69: QE TYR 39 + HB2 LEU 15 OK 69 70 100 100 2.0-5.1 8104/3.1=73, 8101/3.1=65...(14) Violated in 0 structures by 0.00 A. Peak 11192 from cnoeabs.peaks (8.87, 0.96, 41.65 ppm; 6.00 A): 2 out of 3 assignments used, quality = 1.00: H SER 105 + HB2 LEU 15 OK 99 100 100 99 5.2-6.2 10249/2.9=73...(11) H LEU 15 + HB2 LEU 15 OK 82 82 100 100 2.1-2.7 4.0=100 H LYS 13 - HB2 LEU 15 far 10 98 10 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 11197 from cnoeabs.peaks (8.05, 3.69, 57.82 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: H LYS 88 + HA LEU 83 OK 100 100 100 100 2.8-3.9 10054=100...(17) Violated in 0 structures by 0.00 A. Peak 11198 from cnoeabs.peaks (7.36, 0.60, 26.39 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.99: HH2 TRP 16 + QD1 LEU 83 OK 99 100 100 99 1.9-3.7 11199/2.1=75...(14) HE22 GLN 81 - QD1 LEU 83 far 0 81 0 - 7.8-10.8 Violated in 0 structures by 0.00 A. Peak 11199 from cnoeabs.peaks (7.36, 0.56, 22.31 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.88: HH2 TRP 16 + QD2 LEU 83 OK 88 100 90 98 3.8-5.8 2.5/10588=64...(13) HE22 GLN 81 - QD2 LEU 83 far 0 90 0 - 8.0-10.4 Violated in 20 structures by 0.78 A. Peak 11200 from cnoeabs.peaks (8.80, 0.60, 26.39 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.83: H ILE 90 + QD1 LEU 83 OK 83 99 90 92 2.4-7.1 4.0/10569=73...(7) H ASN 85 - QD1 LEU 83 far 8 79 10 - 6.2-6.7 Violated in 7 structures by 0.39 A. Peak 11201 from cnoeabs.peaks (8.78, 0.56, 22.31 ppm; 5.39 A): 2 out of 2 assignments used, quality = 0.96: H ASN 85 + QD2 LEU 83 OK 86 98 100 88 5.1-5.6 7460/4.9=69...(4) H ILE 90 + QD2 LEU 83 OK 71 99 75 95 2.6-7.4 11200/2.1=80...(4) Violated in 1 structures by 0.00 A. Peak 11205 from cnoeabs.peaks (2.34, 0.85, 17.61 ppm; 3.29 A): 2 out of 4 assignments used, quality = 0.97: HB2 ASP 26 + QG2 ILE 11 OK 88 90 100 98 3.7-4.4 8049/2.1=30, 8052/167=26...(30) HB3 ASP 26 + QG2 ILE 11 OK 75 95 80 99 4.4-4.9 1.8/8050=64, 8049/2.1=32...(28) HB2 GLU 101 - QG2 ILE 11 far 5 98 5 - 3.8-6.0 HB2 PRO 100 - QG2 ILE 11 far 0 82 0 - 6.6-7.9 Violated in 20 structures by 0.46 A. Peak 11206 from cnoeabs.peaks (2.30, 0.77, 13.56 ppm; 3.51 A): 2 out of 14 assignments used, quality = 0.98: HB2 ASP 26 + QD1 ILE 11 OK 89 90 100 100 2.0-3.1 8050/167=55...(36) HB3 ASP 26 + QD1 ILE 11 OK 82 82 100 99 1.9-3.1 ~8050=32, 11207/2.1=26...(36) HG2 GLN 72 - QD1 ILE 23 far 0 95 0 - 5.9-8.9 HB3 GLN 72 - QD1 ILE 23 far 0 83 0 - 6.4-8.4 HG2 GLN 49 - QD1 ILE 23 far 0 95 0 - 6.7-8.9 HB2 GLU 75 - QD1 ILE 23 far 0 71 0 - 7.7-9.6 HG2 GLN 72 - QD1 ILE 11 far 0 100 0 - 7.7-9.3 HG3 GLU 54 - QD1 ILE 23 far 0 55 0 - 7.7-9.4 HB3 GLU 75 - QD1 ILE 23 far 0 73 0 - 7.9-9.6 HG3 GLU 101 - QD1 ILE 11 far 0 96 0 - 8.3-10.6 HG2 GLU 101 - QD1 ILE 11 far 0 95 0 - 8.5-10.1 HG2 GLN 96 - QD1 ILE 11 far 0 70 0 - 8.8-16.6 HB3 GLN 72 - QD1 ILE 11 far 0 91 0 - 8.8-10.1 HB2 ASP 26 - QD1 ILE 23 far 0 82 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 11207 from cnoeabs.peaks (2.29, 1.42, 27.04 ppm; 4.01 A): 2 out of 5 assignments used, quality = 0.96: HB2 ASP 26 + HG13 ILE 11 OK 84 84 100 100 1.9-2.5 8050/166=63...(30) HB3 ASP 26 + HG13 ILE 11 OK 75 75 100 100 2.0-2.5 ~8050=40, 11206/2.1=39...(29) HB2 GLN 19 - HG LEU 17 far 0 29 0 - 6.8-9.5 HG2 GLN 72 - HG13 ILE 11 far 0 100 0 - 8.5-11.0 HG3 GLU 101 - HG13 ILE 11 far 0 98 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 11208 from cnoeabs.peaks (2.29, 1.05, 27.04 ppm; 4.44 A): 2 out of 6 assignments used, quality = 0.96: HB2 ASP 26 + HG12 ILE 11 OK 84 84 100 100 3.5-4.2 8050/3.2=73...(30) HB3 ASP 26 + HG12 ILE 11 OK 75 75 100 100 3.3-4.0 ~8050=50, 11206/2.1=44...(28) HG2 GLN 72 - HG12 ILE 11 far 0 100 0 - 8.4-10.2 HG3 GLU 101 - HG12 ILE 11 far 0 98 0 - 9.1-12.2 HG2 GLU 101 - HG12 ILE 11 far 0 98 0 - 9.6-11.6 HB3 GLN 72 - HG12 ILE 11 far 0 95 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 11209 from cnoeabs.peaks (2.29, 1.63, 42.55 ppm; 3.60 A): 2 out of 8 assignments used, quality = 0.89: HB2 ASP 26 + HB ILE 11 OK 71 71 100 100 2.2-3.4 8050/2.1=69, 4.0/8984=33...(32) HB3 ASP 26 + HB ILE 11 OK 61 61 100 99 3.3-4.4 ~8050=44, 4.0/8984=33...(29) HG2 GLN 72 - HB ILE 11 far 0 100 0 - 6.5-9.3 HG3 GLU 101 - HB ILE 11 far 0 100 0 - 8.0-10.8 HB3 GLN 72 - HB ILE 11 far 0 99 0 - 8.1-9.6 HG2 GLU 101 - HB ILE 11 far 0 100 0 - 8.7-10.6 HG2 GLN 96 - HB ILE 11 far 0 88 0 - 9.9-18.7 HG3 GLU 94 - HB ILE 11 far 0 68 0 - 9.9-21.1 Violated in 0 structures by 0.00 A. Peak 11210 from cnoeabs.peaks (0.85, 0.72, 20.00 ppm; 2.75 A): 0 out of 8 assignments used, quality = 0.00: QG2 VAL 6 - QG2 VAL 29 far 10 96 10 - 3.9-7.3 QG1 VAL 6 - QG2 VAL 29 far 0 99 0 - 5.0-8.4 QG2 ILE 11 - QG2 VAL 29 far 0 100 0 - 7.1-8.4 QD1 LEU 109 - QG2 VAL 29 far 0 98 0 - 8.0-19.8 QG2 VAL 25 - QG2 VAL 29 far 0 100 0 - 8.0-9.2 QG1 VAL 103 - QG2 VAL 29 far 0 94 0 - 8.1-9.5 QG1 VAL 69 - QG2 VAL 29 far 0 59 0 - 8.2-8.8 QD1 LEU 51 - QG2 VAL 29 far 0 100 0 - 10.0-12.7 Violated in 20 structures by 2.19 A. Peak 11211 from cnoeabs.peaks (0.85, 0.75, 20.64 ppm; 2.63 A): 0 out of 7 assignments used, quality = 0.00: QG2 VAL 6 - QG1 VAL 29 lone 5 96 30 19 2.5-6.9 8673/9061=15, 2875/810=3 QG1 VAL 6 - QG1 VAL 29 far 5 99 5 - 3.8-8.3 QG2 ILE 11 - QG1 VAL 29 far 0 100 0 - 8.8-10.2 QD1 LEU 109 - QG1 VAL 29 far 0 98 0 - 9.7-21.4 QG1 VAL 103 - QG1 VAL 29 far 0 94 0 - 9.9-11.6 QG1 VAL 69 - QG1 VAL 29 far 0 59 0 - 9.9-10.6 QG2 VAL 25 - QG1 VAL 29 far 0 100 0 - 9.9-11.3 Violated in 19 structures by 1.89 A. Peak 11212 from cnoeabs.peaks (4.81, 8.89, 55.56 ppm; 4.62 A): 0 out of 0 assignments used, quality = 0.00: Peak 11213 from cnoeabs.peaks (5.26, 0.77, 13.56 ppm; 4.96 A): 1 out of 3 assignments used, quality = 1.00: HA THR 33 + QD1 ILE 11 OK 100 100 100 100 3.1-5.3 ~9106=55, 941/8214=48...(17) HA PHE 104 - QD1 ILE 11 far 0 99 0 - 7.6-8.1 HA PHE 104 - QD1 ILE 23 far 0 94 0 - 9.0-9.8 Violated in 1 structures by 0.02 A. Peak 11214 from cnoeabs.peaks (8.19, 1.02, 21.57 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: H VAL 29 + QG2 THR 33 OK 100 100 100 100 2.8-4.3 9060=94, 750/8221=61...(18) H PHE 10 - QG2 THR 33 far 0 95 0 - 5.7-6.6 Violated in 7 structures by 0.16 A. Peak 11216 from cnoeabs.peaks (3.99, 1.60, 28.69 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 64 + HG13 ILE 67 OK 100 100 100 100 1.9-4.1 8439/2.1=91, 9687/1.8=77...(23) Violated in 1 structures by 0.00 A. Peak 11217 from cnoeabs.peaks (1.38, 0.91, 22.20 ppm; 3.25 A): 0 out of 4 assignments used, quality = 0.00: HG13 ILE 11 - QG1 VAL 69 far 0 52 0 - 4.9-5.6 QB ALA 64 - QG1 VAL 69 far 0 93 0 - 6.4-7.1 HB3 LYS 52 - QG1 VAL 69 far 0 91 0 - 6.6-9.6 HD3 LYS 58 - QG1 VAL 69 far 0 81 0 - 7.9-10.2 Violated in 20 structures by 1.60 A. Peak 11218 from cnoeabs.peaks (1.49, 0.91, 22.20 ppm; 4.08 A): 1 out of 18 assignments used, quality = 0.58: QB ALA 73 + QG1 VAL 69 OK 58 61 100 95 5.0-5.5 8449/2.1=48, 9897/4.2=27...(14) HB3 LEU 51 - QG1 VAL 69 poor 17 87 20 - 5.1-7.9 HG LEU 12 - QG1 VAL 14 poor 17 38 55 80 5.2-5.7 8090/2.1=28, 2.1/8074=20...(12) QB ALA 73 - QG1 VAL 14 far 0 42 0 - 5.6-6.7 HG LEU 12 - QG1 VAL 69 far 0 56 0 - 5.7-6.3 HB2 LEU 36 - QG1 VAL 69 far 0 53 0 - 5.7-6.8 HD2 LYS 13 - QG1 VAL 14 far 0 58 0 - 6.2-8.8 HD3 LYS 13 - QG1 VAL 69 far 0 82 0 - 6.2-9.2 HB ILE 77 - QG1 VAL 14 far 0 39 0 - 6.6-7.7 HD2 LYS 13 - QG1 VAL 69 far 0 82 0 - 7.2-9.7 HD3 LYS 13 - QG1 VAL 14 far 0 58 0 - 7.2-8.8 HG3 LYS 58 - QG1 VAL 69 far 0 66 0 - 7.8-10.5 HD3 LYS 88 - QG1 VAL 14 far 0 47 0 - 8.6-14.2 HB3 LYS 84 - QG1 VAL 14 far 0 50 0 - 9.2-12.5 HB3 LEU 51 - QG1 VAL 14 far 0 62 0 - 9.3-11.2 HB2 LEU 109 - QG1 VAL 14 far 0 57 0 - 9.5-19.0 HD2 LYS 88 - QG1 VAL 14 far 0 47 0 - 9.6-13.2 QB ALA 45 - QG1 VAL 14 far 0 48 0 - 9.8-11.1 Violated in 20 structures by 1.22 A. Peak 11219 from cnoeabs.peaks (1.16, 0.92, 22.20 ppm; 3.43 A): 1 out of 12 assignments used, quality = 0.68: HB2 LEU 12 + QG1 VAL 69 OK 68 72 100 95 3.3-3.9 1.8/10840=55, 10839=47...(15) HG3 ARG 66 - QG1 VAL 69 far 0 54 0 - 5.2-6.0 QD1 LEU 36 - QG1 VAL 69 far 0 76 0 - 5.8-6.7 HG3 LYS 13 - QG1 VAL 14 far 0 71 0 - 6.5-7.9 HG2 LYS 13 - QG1 VAL 69 far 0 75 0 - 6.7-8.1 HG3 LYS 13 - QG1 VAL 69 far 0 75 0 - 6.8-9.1 HG2 LYS 13 - QG1 VAL 14 far 0 71 0 - 6.9-7.6 HB2 LYS 98 - QG1 VAL 14 far 0 69 0 - 7.0-9.6 HB2 LEU 12 - QG1 VAL 14 far 0 67 0 - 7.6-8.1 HD3 LYS 52 - QG1 VAL 69 far 0 80 0 - 8.0-10.2 QG2 THR 5 - QG1 VAL 69 far 0 57 0 - 8.3-14.6 HD2 LYS 84 - QG1 VAL 14 far 0 40 0 - 9.5-11.8 Violated in 14 structures by 0.14 A. Peak 11222 from cnoeabs.peaks (5.04, 0.67, 82.91 ppm; 4.88 A): 0 out of 0 assignments used, quality = 0.00: Peak 11223 from cnoeabs.peaks (6.95, 3.10, 30.75 ppm; 3.74 A): 1 out of 1 assignment used, quality = 0.97: HD2 HIS 7 + HB2 HIS 7 OK 97 100 100 97 2.7-3.9 4.0=83, 88/1.8=73...(5) Violated in 2 structures by 0.01 A. Peak 11226 from cnoeabs.peaks (1.13, 5.36, 59.20 ppm; 6.00 A): 3 out of 5 assignments used, quality = 1.00: HB VAL 14 + HA VAL 14 OK 100 100 100 100 2.9-3.0 3.0=100 HG2 LYS 13 + HA VAL 14 OK 78 93 100 84 6.2-6.7 ~273=60, 6139/3.0=30...(5) HG3 LYS 13 + HA VAL 14 OK 78 93 100 84 5.8-6.7 ~273=60, 6139/3.0=30...(5) HG LEU 51 - HA VAL 14 far 0 93 0 - 8.4-11.2 HB2 LEU 51 - HA VAL 14 far 0 84 0 - 8.6-10.8 Violated in 0 structures by 0.00 A. Peak 11227 from cnoeabs.peaks (7.17, 0.95, 22.15 ppm; 4.58 A): 2 out of 5 assignments used, quality = 0.98: QD PHE 104 + QG1 VAL 14 OK 97 100 100 97 2.5-4.5 8818/2.1=47...(15) HD1 TRP 16 + QG1 VAL 14 OK 25 91 30 93 3.0-6.8 4.6/8833=48, 3.9/8832=47...(8) HE21 GLN 27 - QG1 VAL 25 far 3 51 5 - 5.9-8.6 HD1 TRP 60 - QG1 VAL 25 far 0 42 0 - 9.5-11.1 QD PHE 104 - QG1 VAL 25 far 0 50 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 11228 from cnoeabs.peaks (7.29, 0.95, 22.15 ppm; 4.08 A): 3 out of 19 assignments used, quality = 0.98: QE PHE 104 + QG1 VAL 14 OK 88 92 100 95 2.0-4.9 2.2/11227=47...(15) QD PHE 99 + QG1 VAL 14 OK 75 99 90 84 4.2-5.7 8817/2.1=34, 10917=27...(14) HZ2 TRP 48 + QG2 THR 74 OK 26 36 90 80 4.5-5.6 2.8/9347=36, ~9340=34...(6) QE PHE 79 - QG1 VAL 14 far 10 96 10 - 5.2-8.8 HH2 TRP 60 - QG1 VAL 25 poor 7 30 25 - 5.3-6.5 HZ PHE 10 - QG1 VAL 25 far 0 34 0 - 6.0-7.0 HE3 TRP 48 - QG2 THR 74 far 0 45 0 - 6.1-7.2 HH2 TRP 42 - QG2 THR 74 far 0 48 0 - 6.3-8.4 HE3 TRP 80 - QG1 VAL 14 far 0 99 0 - 6.4-8.2 H PHE 99 - QG1 VAL 14 far 0 70 0 - 6.9-8.3 QD PHE 99 - QG2 THR 74 far 0 51 0 - 7.9-9.2 HE3 TRP 60 - QG1 VAL 25 far 0 49 0 - 8.0-9.5 H ASN 20 - QG1 VAL 14 far 0 92 0 - 8.1-9.5 HE3 TRP 80 - QG2 THR 74 far 0 51 0 - 8.2-12.0 HZ2 TRP 48 - QG1 VAL 25 far 0 34 0 - 8.9-11.1 QE PHE 79 - QG2 THR 74 far 0 48 0 - 9.1-10.5 HE22 GLN 86 - QG1 VAL 14 far 0 93 0 - 9.7-11.6 HE3 TRP 48 - QG1 VAL 25 far 0 43 0 - 9.7-11.6 QE PHE 104 - QG2 THR 74 far 0 45 0 - 9.8-11.6 Violated in 1 structures by 0.01 A. Peak 11229 from cnoeabs.peaks (1.12, 5.25, 57.13 ppm; 5.02 A): 3 out of 5 assignments used, quality = 0.99: HB VAL 14 + HA PHE 104 OK 96 100 100 96 3.2-4.4 2.1/8085=75...(5) HG2 LYS 13 + HA PHE 104 OK 66 79 100 84 4.5-6.4 5.0/10803=55...(7) HG3 LYS 13 + HA PHE 104 OK 32 79 50 81 3.9-7.0 5.0/10803=55...(7) HB2 LYS 98 - HA PHE 104 far 0 82 0 - 9.4-11.7 HD3 LYS 98 - HA PHE 104 far 0 100 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 11230 from cnoeabs.peaks (2.95, 3.78, 29.83 ppm; 6.00 A): 2 out of 2 assignments used, quality = 0.94: HB3 PHE 104 + HB3 TRP 16 OK 85 98 90 97 4.5-8.3 4.4/8838=75...(8) HB2 PHE 104 + HB3 TRP 16 OK 56 97 60 97 5.9-10.0 4.4/8838=75...(7) Violated in 7 structures by 0.28 A. Peak 11231 from cnoeabs.peaks (7.16, -0.02, 15.59 ppm; 4.99 A): 2 out of 2 assignments used, quality = 0.97: QD PHE 104 + QB ALA 95 OK 91 99 95 97 2.2-7.2 3.8/10131=64...(10) HD1 TRP 16 + QB ALA 95 OK 69 99 85 81 2.9-7.8 10927=57, 5.0/10934=36...(6) Violated in 1 structures by 0.08 A. Peak 11232 from cnoeabs.peaks (3.78, 2.93, 40.59 ppm; 6.00 A): 8 out of 13 assignments used, quality = 1.00: HB2 PHE 79 + HB3 ASP 82 OK 93 93 100 100 5.0-6.3 3.0/10370=85, ~10371=82...(11) HB3 TRP 16 + HB3 PHE 104 OK 88 100 90 98 4.5-8.3 8838/4.4=75, 11230=58...(8) HA TRP 80 + HB3 ASP 82 OK 88 90 100 98 5.1-6.0 10980/4.3=82...(10) HB2 SER 105 + HB3 PHE 104 OK 73 80 100 91 4.7-6.1 ~10731=60, ~10730=38...(8) HB2 SER 105 + HB2 PHE 104 OK 73 81 100 91 5.9-7.0 ~10731=60, ~10730=38...(7) HB3 SER 105 + HB3 PHE 104 OK 72 79 100 91 4.5-5.8 ~10731=60, ~10730=38...(7) HB3 SER 105 + HB2 PHE 104 OK 72 79 100 91 5.9-6.8 ~10731=60, ~10730=38...(7) HB3 TRP 16 + HB2 PHE 104 OK 59 100 60 98 5.9-10.0 8838/4.4=75...(7) HA LYS 84 - HB3 ASP 82 far 12 80 15 - 7.3-8.1 HA3 GLY 97 - HB2 PHE 104 far 0 96 0 - 7.6-11.4 HA LYS 98 - HB2 PHE 104 far 0 81 0 - 8.9-11.8 HA3 GLY 97 - HB3 PHE 104 far 0 96 0 - 9.1-11.8 HA LYS 98 - HB3 PHE 104 far 0 80 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 11233 from cnoeabs.peaks (1.41, 5.32, 56.62 ppm; 5.76 A): 1 out of 3 assignments used, quality = 0.95: HG13 ILE 11 + HA PHE 10 OK 95 95 100 100 3.3-3.9 3.2/8060=95, 5.0/6081=86...(24) QB ALA 64 - HA PHE 10 far 0 77 0 - 9.3-10.3 HG LEU 70 - HA PHE 10 far 0 90 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 11234 from cnoeabs.peaks (1.05, 5.32, 56.62 ppm; 5.07 A): 3 out of 3 assignments used, quality = 1.00: HG12 ILE 11 + HA PHE 10 OK 100 100 100 100 3.0-3.4 6090/6081=93...(23) QG2 THR 33 + HA PHE 10 OK 70 71 100 98 4.6-5.7 9105/9042=52...(13) QG2 THR 8 + HA PHE 10 OK 69 69 100 99 4.2-4.9 8025/3.7=56...(15) Violated in 0 structures by 0.00 A. Peak 11235 from cnoeabs.peaks (5.04, 2.66, 41.66 ppm; 5.26 A): 1 out of 4 assignments used, quality = 0.98: HA GLN 27 + HB3 PHE 10 OK 98 98 100 100 3.4-3.9 9015/2.5=94, 8045/3.0=83...(15) HA LEU 17 - HE2 LYS 84 far 0 52 0 - 7.9-14.6 HA PRO 35 - HB3 PHE 10 far 0 100 0 - 8.4-9.3 HA GLN 27 - HB3 ASP 65 far 0 68 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 11236 from cnoeabs.peaks (5.05, 2.82, 41.66 ppm; 5.84 A): 1 out of 3 assignments used, quality = 0.84: HA GLN 27 + HB2 PHE 10 OK 84 84 100 100 4.6-5.1 11235/1.8=88...(14) HA LEU 17 - HE3 LYS 84 far 0 78 0 - 8.9-13.5 HA PRO 35 - HB2 PHE 10 far 0 100 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 11237 from cnoeabs.peaks (2.14, 7.07, 130.15 ppm; 5.74 A): 1 out of 6 assignments used, quality = 1.00: HB3 GLU 54 + QE PHE 40 OK 100 100 100 100 3.2-4.7 10766/2.2=82...(21) HG12 ILE 90 - QE PHE 99 poor 16 79 20 - 4.8-14.1 HB3 GLU 94 - QE PHE 99 far 4 80 5 - 7.1-11.4 HG2 GLU 110 - QE PHE 40 far 0 90 0 - 7.7-27.6 HG2 GLU 94 - QE PHE 99 far 0 81 0 - 9.0-13.1 HB2 PRO 35 - QE PHE 40 far 0 59 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 11238 from cnoeabs.peaks (1.46, 7.47, 115.68 ppm; 6.00 A): 0 out of 1 assignment used, quality = 0.00: HB ILE 77 - HZ2 TRP 16 far 0 100 0 - 9.1-12.5 Violated in 20 structures by 5.30 A. Peak 11239 from cnoeabs.peaks (0.83, 7.19, 127.30 ppm; 5.73 A): 0 out of 3 assignments used, quality = 0.00: QG2 VAL 6 - HD1 TRP 60 poor 20 99 20 - 6.4-10.8 QG1 VAL 6 - HD1 TRP 60 far 10 98 10 - 6.1-10.7 QD2 LEU 36 - HD1 TRP 60 far 6 57 10 - 7.1-8.4 Violated in 19 structures by 1.00 A. Peak 11240 from cnoeabs.peaks (6.74, 7.30, 119.89 ppm; 6.00 A): 0 out of 3 assignments used, quality = 0.00: HE21 GLN 89 - HE3 TRP 80 far 10 100 10 - 6.0-17.1 HE21 GLN 86 - HE3 TRP 80 far 0 92 0 - 8.2-10.6 HD22 ASN 78 - HE3 TRP 80 far 0 100 0 - 8.3-12.9 Violated in 19 structures by 1.95 A. Peak 11241 from cnoeabs.peaks (3.56, 6.88, 124.11 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.84: HD2 PRO 43 + HH2 TRP 80 OK 84 84 100 100 3.5-6.7 1.8/11129=100, 9247=83...(10) Violated in 4 structures by 0.07 A. Peak 11242 from cnoeabs.peaks (2.79, 6.88, 124.11 ppm; 6.00 A): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 84 + HH2 TRP 80 OK 100 100 100 100 2.8-6.1 11007/2.5=100...(12) HG2 GLN 81 + HH2 TRP 80 OK 60 98 75 82 3.9-8.2 10650/2.4=44...(7) Violated in 0 structures by 0.00 A. Peak 11243 from cnoeabs.peaks (5.12, 6.88, 124.11 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.98: HA ASN 20 + HH2 TRP 80 OK 98 98 100 100 2.2-4.7 9245/11129=79, ~8114=77...(11) Violated in 0 structures by 0.00 A. Peak 11244 from cnoeabs.peaks (1.15, 6.88, 124.11 ppm; 6.00 A): 0 out of 0 assignments used, quality = 0.00: Peak 11245 from cnoeabs.peaks (1.15, 7.31, 132.56 ppm; 6.00 A): 3 out of 5 assignments used, quality = 1.00: HB2 LYS 98 + QD PHE 99 OK 100 100 100 100 2.8-6.0 1.8/10731=95...(27) HB VAL 14 + QD PHE 99 OK 76 82 100 92 5.0-6.7 10930/9916=46...(7) HD3 LYS 98 + QD PHE 99 OK 66 66 100 100 3.2-5.6 3.5/10731=83...(27) HB2 LEU 12 - QD PHE 99 far 0 72 0 - 8.3-9.2 HG2 LYS 13 - QD PHE 99 far 0 100 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 11246 from cnoeabs.peaks (7.68, 7.05, 130.40 ppm; 5.08 A): 3 out of 8 assignments used, quality = 1.00: QD PHE 79 + QE PHE 99 OK 99 99 100 100 1.9-3.0 10841=96, 10846/2.2=91...(23) H LEU 51 + QE PHE 40 OK 81 82 100 99 3.2-4.9 2.9/8325=36...(21) H TYR 39 + QE PHE 40 OK 57 60 100 96 3.7-6.4 4.6/8272=59, ~10771=47...(8) HE3 TRP 16 - QE PHE 99 far 15 100 15 - 5.0-9.4 HE22 GLN 96 - QE PHE 99 far 0 59 0 - 8.6-13.3 H LYS 84 - QE PHE 99 far 0 90 0 - 9.2-11.0 H GLU 94 - QE PHE 99 far 0 71 0 - 9.3-12.5 H VAL 69 - QE PHE 40 far 0 89 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 11247 from cnoeabs.peaks (1.37, 0.44, 23.32 ppm; 5.36 A): 1 out of 3 assignments used, quality = 0.98: HG LEU 17 + QD2 LEU 15 OK 98 98 100 100 2.5-5.3 11251=98, 11249/3.1=66...(20) HG LEU 83 - HG3 LYS 98 poor 8 32 25 - 6.4-9.8 HB2 LYS 88 - HG3 LYS 98 poor 8 30 25 - 5.8-12.6 Violated in 0 structures by 0.00 A. Peak 11248 from cnoeabs.peaks (1.37, 0.12, 23.78 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.99: HG LEU 17 + QD1 LEU 15 OK 99 99 100 100 1.9-5.4 11251/2.1=98...(21) Violated in 0 structures by 0.00 A. Peak 11249 from cnoeabs.peaks (1.37, 0.96, 41.65 ppm; 5.49 A): 1 out of 1 assignment used, quality = 0.99: HG LEU 17 + HB2 LEU 15 OK 99 99 100 100 4.1-4.7 11251/3.1=84...(21) Violated in 0 structures by 0.00 A. Peak 11250 from cnoeabs.peaks (0.12, 1.38, 26.78 ppm; 6.00 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 15 + HG LEU 17 OK 100 100 100 100 1.9-5.4 2.1/11251=99, 11248=99...(21) QB ALA 22 + HG LEU 17 OK 100 100 100 100 2.1-4.3 8125/11251=87...(12) QD1 ILE 61 - HG13 ILE 11 far 0 40 0 - 8.0-9.0 QD1 LEU 15 - HG13 ILE 11 far 0 49 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 11251 from cnoeabs.peaks (0.44, 1.38, 26.78 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 15 + HG LEU 17 OK 100 100 100 100 2.5-5.3 11247=56, 3.1/11249=45...(18) QD1 LEU 55 - HG13 ILE 11 far 0 46 0 - 6.7-7.9 QD2 LEU 51 - HG13 ILE 11 far 0 27 0 - 7.0-9.2 Violated in 4 structures by 0.09 A. Peak 11252 from cnoeabs.peaks (7.33, 2.18, 33.17 ppm; 4.38 A): 2 out of 6 assignments used, quality = 0.96: QE PHE 104 + HB VAL 102 OK 87 88 100 99 2.1-2.7 ~10829=48, 2.2/740=41...(16) QD PHE 99 + HB VAL 102 OK 71 72 100 100 3.3-4.4 ~10216=51, 2.7/9007=48...(19) HZ PHE 10 - HG3 GLN 27 far 10 98 10 - 5.3-7.8 HE3 TRP 60 - HG3 GLN 27 far 0 71 0 - 5.9-9.0 HH2 TRP 16 - HB VAL 102 far 0 86 0 - 7.9-10.4 QE PHE 79 - HB VAL 102 far 0 80 0 - 8.0-9.7 Violated in 0 structures by 0.00 A. Peak 11254 from cnoeabs.peaks (7.34, 0.84, 22.84 ppm; 3.76 A): 3 out of 9 assignments used, quality = 0.95: QE PHE 104 + QG2 VAL 102 OK 81 82 100 98 3.5-4.2 2.2/10829=55...(18) QD PHE 99 + QG2 VAL 102 OK 63 63 100 99 2.1-3.4 2.7/10216=67...(25) H ASN 20 + QD2 LEU 17 OK 29 63 50 91 4.6-5.8 8115/3.1=42, 8116/2.1=36...(11) QE PHE 79 - QG2 VAL 102 far 0 73 0 - 7.0-8.4 HH2 TRP 16 - QG2 VAL 102 far 0 94 0 - 7.1-9.4 HE3 TRP 80 - QD2 LEU 17 far 0 47 0 - 8.0-11.5 QE PHE 104 - QD2 LEU 17 far 0 63 0 - 8.0-11.5 HH2 TRP 16 - QD2 LEU 17 far 0 74 0 - 9.3-10.5 HZ2 TRP 48 - QG2 VAL 102 far 0 94 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 11255 from cnoeabs.peaks (7.26, 0.29, 21.33 ppm; 3.70 A): 1 out of 7 assignments used, quality = 0.45: QE PHE 10 + QD2 LEU 55 OK 45 62 100 74 2.8-4.0 2.2/10503=21...(15) HH2 TRP 60 - QD2 LEU 55 poor 11 63 35 50 4.5-5.9 9587/8250=18...(9) H PHE 99 - QG2 VAL 76 far 0 100 0 - 5.3-6.3 HZ3 TRP 60 - QD2 LEU 55 far 0 33 0 - 5.4-7.3 HZ PHE 79 - QG2 VAL 76 far 0 99 0 - 7.4-8.3 HE3 TRP 48 - QD2 LEU 55 far 0 57 0 - 9.5-11.2 HE22 GLN 86 - QG2 VAL 76 far 0 96 0 - 9.9-11.6 Violated in 12 structures by 0.09 A. Peak 11256 from cnoeabs.peaks (7.67, 0.29, 21.33 ppm; 4.34 A): 2 out of 9 assignments used, quality = 0.98: QD PHE 79 + QG2 VAL 76 OK 97 97 100 100 4.2-5.2 9920/2393=56...(21) H GLU 54 + QD2 LEU 55 OK 32 35 100 90 3.4-5.4 9469/2.1=46, 6696/4.5=39...(11) H VAL 69 - QD2 LEU 55 far 9 60 15 - 5.5-6.6 H LEU 51 - QD2 LEU 55 far 5 49 10 - 5.6-7.4 HE3 TRP 16 - QG2 VAL 76 far 0 99 0 - 5.9-8.9 HE22 GLN 96 - QG2 VAL 76 far 0 73 0 - 6.9-13.3 H TYR 39 - QD2 LEU 55 far 0 30 0 - 8.2-10.4 H VAL 69 - QG2 VAL 76 far 0 99 0 - 8.5-9.5 H GLU 94 - QG2 VAL 76 far 0 84 0 - 8.6-12.1 Violated in 3 structures by 0.03 A. Peak 11257 from cnoeabs.peaks (7.51, 0.29, 21.33 ppm; 4.13 A): 1 out of 4 assignments used, quality = 0.78: H GLU 75 + QG2 VAL 76 OK 78 88 100 88 4.2-4.5 4.6/2406=50...(9) H ALA 95 - QG2 VAL 76 far 0 82 0 - 7.6-10.4 H LEU 83 - QG2 VAL 76 far 0 97 0 - 8.7-9.7 HZ2 TRP 42 - QG2 VAL 76 far 0 100 0 - 9.6-10.8 Violated in 20 structures by 0.20 A. Peak 11258 from cnoeabs.peaks (7.29, 3.70, 57.28 ppm; 4.59 A): 3 out of 7 assignments used, quality = 0.91: QE PHE 104 + HA GLN 96 OK 82 95 90 96 2.0-9.1 2.2/10696=68...(9) H PHE 99 + HA GLN 96 OK 30 63 95 49 3.6-6.9 10141/3.6=38...(4) QD PHE 99 + HA GLN 96 OK 28 100 60 48 5.3-9.4 10856/4.8=42, 5721/10696=9 HH2 TRP 60 - HA LEU 55 poor 10 52 20 - 6.0-6.8 HZ PHE 10 - HA LEU 55 far 0 68 0 - 6.2-7.1 QE PHE 79 - HA GLN 96 far 0 98 0 - 6.9-11.5 HE3 TRP 60 - HA LEU 55 far 0 88 0 - 7.6-8.5 Violated in 2 structures by 0.15 A. Peak 11265 from cnoeabs.peaks (1.88, 4.24, 60.97 ppm; 3.92 A): 2 out of 6 assignments used, quality = 0.98: HB3 LEU 12 + HA VAL 102 OK 96 98 100 98 2.6-3.3 3.0/3020=29, 11268=27...(25) HB VAL 103 + HA VAL 102 OK 55 100 60 93 4.5-5.7 2.1/8587=55...(12) HB VAL 76 - HA VAL 102 far 0 77 0 - 6.3-6.9 HB3 GLN 96 - HA VAL 102 far 0 100 0 - 8.7-13.7 HB VAL 103 - HA ILE 28 far 0 80 0 - 9.2-10.6 HG3 PRO 35 - HA ILE 28 far 0 63 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 11266 from cnoeabs.peaks (1.14, 4.24, 60.97 ppm; 5.13 A): 2 out of 12 assignments used, quality = 0.99: HB VAL 14 + HA VAL 102 OK 95 96 100 99 5.2-6.3 ~8095=64, ~10303=62...(9) HG2 LYS 13 + HA VAL 102 OK 71 99 95 75 5.9-6.7 8528/3.2=31...(12) HG3 LYS 13 - HA VAL 102 far 15 99 15 - 6.4-8.4 QD1 LEU 36 - HA ILE 28 far 0 78 0 - 6.9-7.4 QG2 THR 5 - HA VAL 29 far 0 75 0 - 7.5-11.3 QD1 LEU 36 - HA VAL 29 far 0 72 0 - 7.8-8.4 HD3 LYS 98 - HA VAL 102 far 0 85 0 - 8.7-12.6 HG3 LYS 13 - HA ILE 28 far 0 78 0 - 9.0-11.5 HG2 LYS 13 - HA ILE 28 far 0 78 0 - 9.1-10.3 QG2 THR 5 - HA ILE 28 far 0 81 0 - 9.4-14.4 HB2 LYS 98 - HA VAL 102 far 0 99 0 - 9.6-11.8 HG LEU 51 - HA VAL 102 far 0 81 0 - 9.7-11.8 Violated in 15 structures by 0.17 A. Peak 11267 from cnoeabs.peaks (7.66, 7.17, 131.44 ppm; 6.00 A): 3 out of 5 assignments used, quality = 0.96: HE22 GLN 96 + QD PHE 104 OK 75 83 90 100 2.0-10.6 10959=88, ~11260=82...(18) HE3 TRP 16 + QD PHE 104 OK 73 91 85 96 3.7-8.2 4.2/10867=48, 11270=43...(11) H GLU 94 + QD PHE 104 OK 39 91 70 61 4.1-8.2 11019/11020=37...(3) QD PHE 79 - QD PHE 104 far 4 83 5 - 7.3-9.8 HD21 ASN 108 - QD PHE 104 far 0 85 0 - 9.5-15.1 Violated in 0 structures by 0.00 A. Peak 11268 from cnoeabs.peaks (4.25, 1.86, 43.12 ppm; 6.00 A): 1 out of 4 assignments used, quality = 0.99: HA VAL 102 + HB3 LEU 12 OK 99 99 100 100 2.6-3.3 8067/3.9=68, ~10212=66...(25) HA ALA 24 - HB3 LEU 12 far 15 100 15 - 7.4-7.9 HA LEU 109 - HB2 LEU 17 far 0 86 0 - 8.0-22.5 HB THR 74 - HB3 LEU 12 far 0 87 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 11269 from cnoeabs.peaks (4.25, 1.18, 43.12 ppm; 6.00 A): 2 out of 3 assignments used, quality = 1.00: HA VAL 102 + HB2 LEU 12 OK 99 99 100 100 4.4-5.1 11268/1.8=84...(25) HA ALA 24 + HB2 LEU 12 OK 98 100 100 98 6.3-6.8 ~10845=43, 2.1/8769=39...(14) HB THR 74 - HB2 LEU 12 far 0 87 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 11270 from cnoeabs.peaks (7.17, 7.68, 119.93 ppm; 6.00 A): 2 out of 2 assignments used, quality = 1.00: HD1 TRP 16 + HE3 TRP 16 OK 98 98 100 100 5.1-5.1 5.1=100 QD PHE 104 + HE3 TRP 16 OK 82 100 85 97 3.7-8.2 10867/4.2=59, 10931=42...(11) Violated in 0 structures by 0.00 A. Peak 11271 from cnoeabs.peaks (3.23, 0.70, 22.15 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.99: HB2 TRP 80 + QG2 VAL 21 OK 99 99 100 100 2.4-3.9 11272/2.1=91...(12) Violated in 0 structures by 0.00 A. Peak 11272 from cnoeabs.peaks (3.23, 0.31, 20.01 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.99: HB2 TRP 80 + QG1 VAL 21 OK 99 100 100 99 3.2-4.5 1.8/11273=56...(11) Violated in 4 structures by 0.03 A. Peak 11273 from cnoeabs.peaks (3.48, 0.31, 20.01 ppm; 4.19 A): 2 out of 2 assignments used, quality = 1.00: HB3 TRP 80 + QG1 VAL 21 OK 100 100 100 100 3.0-4.6 1.8/11272=75...(15) HA PRO 43 + QG1 VAL 21 OK 40 59 100 67 5.0-5.7 4.8/8880=34, 4.7/8117=23...(6) Violated in 1 structures by 0.01 A. Peak 11274 from cnoeabs.peaks (3.48, 0.70, 22.15 ppm; 5.94 A): 1 out of 3 assignments used, quality = 1.00: HB3 TRP 80 + QG2 VAL 21 OK 100 100 100 100 2.6-3.7 1.8/11271=97, ~11272=86...(10) HA PRO 43 - QG2 VAL 21 far 3 59 5 - 7.4-8.2 HA ALA 95 - QG2 VAL 21 far 0 100 0 - 8.1-14.3 Violated in 0 structures by 0.00 A. Peak 11275 from cnoeabs.peaks (1.55, 5.31, 52.61 ppm; 5.32 A): 1 out of 5 assignments used, quality = 0.95: HG LEU 36 + HA ASP 26 OK 95 95 100 100 4.5-6.0 6451/9179=72...(19) HB3 LEU 109 - HA ASP 26 far 0 100 0 - 8.5-25.3 HG LEU 12 - HA ASP 26 far 0 91 0 - 8.5-9.2 HG LEU 109 - HA ASP 26 far 0 97 0 - 9.3-24.0 QB ALA 73 - HA ASP 26 far 0 87 0 - 9.6-10.3 Violated in 7 structures by 0.11 A. Peak 11276 from cnoeabs.peaks (2.16, 5.31, 52.61 ppm; 4.83 A): 2 out of 3 assignments used, quality = 0.94: HB2 PRO 35 + HA ASP 26 OK 85 85 100 100 5.1-6.0 2.3/10941=91...(6) HG3 GLN 27 + HA ASP 26 OK 60 84 75 96 4.7-6.5 6329/6322=72, 9006=36...(9) HB3 GLU 54 - HA ASP 26 far 0 96 0 - 8.0-9.9 Violated in 17 structures by 0.30 A. Peak 11277 from cnoeabs.peaks (2.02, 5.31, 52.61 ppm; 5.20 A): 0 out of 1 assignment used, quality = 0.00: HB2 TYR 39 - HA ASP 26 far 0 94 0 - 8.9-11.9 Violated in 20 structures by 4.77 A. Peak 11278 from cnoeabs.peaks (1.89, 5.31, 52.61 ppm; 5.14 A): 0 out of 4 assignments used, quality = 0.00: HG3 PRO 35 - HA ASP 26 far 0 96 0 - 6.9-7.7 HB VAL 103 - HA ASP 26 far 0 96 0 - 7.0-8.3 HB3 LEU 12 - HA ASP 26 far 0 88 0 - 8.5-8.9 HB2 GLU 110 - HA ASP 26 far 0 100 0 - 8.7-29.2 Violated in 20 structures by 1.24 A. Peak 11279 from cnoeabs.peaks (3.95, 5.31, 52.61 ppm; 5.33 A): 1 out of 1 assignment used, quality = 0.95: HB THR 33 + HA ASP 26 OK 95 100 95 100 4.8-6.9 8217/3.0=98...(10) Violated in 12 structures by 0.31 A. Peak 11280 from cnoeabs.peaks (1.56, 1.97, 31.64 ppm; 3.47 A): 2 out of 19 assignments used, quality = 0.99: HG LEU 36 + HB2 GLN 27 OK 88 100 90 98 4.0-5.8 2.1/8253=36, ~8254=26...(26) HG LEU 36 + HB3 GLN 27 OK 88 100 90 98 4.2-5.9 2.1/8253=36, ~8254=26...(26) HG LEU 12 - HB VAL 69 poor 11 44 25 - 4.7-5.4 HB2 ARG 66 - HB VAL 69 far 0 63 0 - 6.2-7.5 HB2 LEU 55 - HB2 GLN 27 far 0 59 0 - 6.5-10.0 HB2 LEU 55 - HB3 GLN 27 far 0 59 0 - 6.9-10.7 HB3 LYS 58 - HB2 GLN 27 far 0 98 0 - 7.2-8.5 HB2 LEU 55 - HB VAL 69 far 0 41 0 - 7.3-7.9 HG LEU 36 - HB VAL 69 far 0 80 0 - 7.7-9.4 HB3 LYS 58 - HB3 GLN 27 far 0 98 0 - 7.8-9.4 HB3 LYS 13 - HB VAL 69 far 0 47 0 - 7.8-9.4 QB ALA 62 - HB2 GLN 27 far 0 99 0 - 8.0-9.9 QB ALA 62 - HB3 GLN 27 far 0 98 0 - 8.1-10.8 HB2 ARG 66 - HB2 GLN 27 far 0 87 0 - 8.1-9.9 HB2 ARG 66 - HB3 GLN 27 far 0 87 0 - 8.7-11.4 HG13 ILE 77 - HB VAL 69 far 0 78 0 - 8.8-11.3 HG LEU 109 - HB2 LYS 31 far 0 63 0 - 9.0-31.2 HG13 ILE 67 - HB VAL 69 far 0 50 0 - 9.1-9.6 QB ALA 62 - HB VAL 69 far 0 77 0 - 9.6-10.5 Violated in 20 structures by 0.55 A. Peak 11282 from cnoeabs.peaks (8.69, 3.61, 46.79 ppm; 6.00 A): 0 out of 0 assignments used, quality = 0.00: Peak 11283 from cnoeabs.peaks (8.18, 3.52, 63.05 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.56: HE3 TRP 42 + HA PRO 43 OK 56 96 100 58 2.3-3.0 5.1/10713=30...(5) Violated in 0 structures by 0.00 A. Peak 11284 from cnoeabs.peaks (7.35, 1.63, 28.67 ppm; 6.00 A): 2 out of 4 assignments used, quality = 1.00: HE22 GLN 50 + HB2 GLN 50 OK 100 100 100 100 2.1-4.3 4.5=100 HZ PHE 10 + HD2 LYS 58 OK 54 72 85 88 5.2-8.2 11045/9396=49...(12) HZ2 TRP 48 - HG13 ILE 67 far 6 56 10 - 7.4-8.7 HZ PHE 10 - HG13 ILE 67 far 0 56 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 11285 from cnoeabs.peaks (0.78, 1.43, 26.43 ppm; 2.85 A): 2 out of 7 assignments used, quality = 0.97: QG2 VAL 69 + HG LEU 70 OK 95 100 100 95 1.9-2.4 8577/2.1=39...(18) QD1 ILE 67 + HG LEU 70 OK 47 91 60 86 3.2-6.9 8429/2.1=25...(19) HG2 LYS 52 - HG LEU 70 far 0 98 0 - 4.4-6.7 HB3 LEU 55 - HG LEU 70 far 0 99 0 - 5.0-6.4 QD1 ILE 23 - HG LEU 70 far 0 84 0 - 6.0-7.1 QD2 LEU 36 - HG LEU 70 far 0 99 0 - 6.7-8.0 QG2 ILE 23 - HG LEU 70 far 0 88 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 11286 from cnoeabs.peaks (0.89, 1.43, 26.43 ppm; 3.13 A): 3 out of 5 assignments used, quality = 0.87: QG1 VAL 69 + HG LEU 70 OK 76 100 80 95 3.8-4.7 4.2/6949=32...(17) QD1 LEU 51 + HG LEU 70 OK 29 68 50 86 3.2-7.7 ~9410=33, ~9409=25...(15) QG2 ILE 67 + HG LEU 70 OK 24 99 25 97 3.4-5.6 2109/9758=27...(32) QG2 VAL 103 - HG LEU 70 far 0 100 0 - 9.6-11.8 QG1 VAL 103 - HG LEU 70 far 0 91 0 - 9.8-13.2 Violated in 19 structures by 0.47 A. Peak 11287 from cnoeabs.peaks (0.90, -0.14, 20.06 ppm; 3.57 A): 3 out of 5 assignments used, quality = 0.89: QG1 VAL 69 + QD2 LEU 70 OK 65 100 65 100 4.0-5.3 2.1/8577=63...(19) QD1 LEU 51 + QD2 LEU 70 OK 59 59 100 99 1.9-4.9 2.1/9410=80, 2.1/9409=55...(21) QG2 ILE 67 + QD2 LEU 70 OK 25 100 25 99 4.5-5.8 2114/10468=36...(30) QG1 VAL 103 - QD2 LEU 70 far 0 85 0 - 8.3-11.0 QG2 VAL 103 - QD2 LEU 70 far 0 100 0 - 8.4-10.7 Violated in 7 structures by 0.02 A. Peak 11288 from cnoeabs.peaks (0.29, 3.47, 28.94 ppm; 5.83 A): 2 out of 3 assignments used, quality = 0.98: QG1 VAL 21 + HB3 TRP 80 OK 94 94 100 100 3.0-4.6 11272/1.8=94...(15) QG2 VAL 76 + HB3 TRP 80 OK 64 100 100 64 5.7-7.2 9965/3.6=40, ~9959=19...(7) HG2 LYS 98 - HB3 TRP 80 far 0 59 0 - 7.8-13.5 Violated in 0 structures by 0.00 A. Peak 11289 from cnoeabs.peaks (0.68, 3.24, 28.94 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.92: QG2 VAL 21 + HB2 TRP 80 OK 92 92 100 100 2.4-3.9 2.1/11272=100, 11271=91...(12) QD1 ILE 90 - HB2 TRP 80 poor 19 96 20 - 5.2-13.0 Violated in 0 structures by 0.00 A. Peak 11290 from cnoeabs.peaks (9.47, 3.47, 28.94 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.97: H GLN 81 + HB3 TRP 80 OK 97 97 100 100 2.5-4.2 4.6=100 Violated in 0 structures by 0.00 A. Peak 11291 from cnoeabs.peaks (9.47, 7.30, 119.89 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.96: H GLN 81 + HE3 TRP 80 OK 96 96 100 100 2.4-4.9 3.0/10659=64...(10) Violated in 0 structures by 0.00 A. Peak 11293 from cnoeabs.peaks (1.24, 1.69, 35.33 ppm; 3.65 A): 2 out of 8 assignments used, quality = 0.98: HB2 LEU 83 + HB3 LYS 88 OK 95 100 95 100 2.3-5.7 3.1/10565=64...(30) HG2 LYS 88 + HB3 LYS 88 OK 61 61 100 100 2.3-2.7 3.0=100 HG2 LYS 84 - HB3 LYS 88 far 0 79 0 - 7.5-10.5 HG13 ILE 23 - HB VAL 25 far 0 92 0 - 8.0-9.5 HD2 LYS 84 - HB3 LYS 88 far 0 70 0 - 9.0-11.7 HG12 ILE 28 - HB VAL 25 far 0 58 0 - 9.2-11.4 HD2 LYS 52 - HB VAL 25 far 0 91 0 - 9.5-11.4 HB ILE 61 - HB VAL 25 far 0 53 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 5502 from cnoeabs.peaks (3.10, 6.96, 120.16 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 7 + HD2 HIS 7 OK 100 100 100 100 2.7-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 5503 from cnoeabs.peaks (3.04, 6.96, 120.16 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 7 + HD2 HIS 7 OK 100 100 100 100 3.5-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 5504 from cnoeabs.peaks (6.96, 6.96, 120.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 7 + HD2 HIS 7 OK 100 100 - 100 Peak 5508 from cnoeabs.peaks (5.32, 7.04, 131.16 ppm; 4.86 A): 2 out of 2 assignments used, quality = 1.00: * HA PHE 10 + QD PHE 10 OK 100 100 100 100 3.1-3.2 3.7=100 HA ASP 26 + QD PHE 10 OK 94 99 100 94 5.3-5.9 9003/9015=37...(14) Violated in 0 structures by 0.00 A. Peak 5509 from cnoeabs.peaks (2.81, 7.04, 131.16 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 10 + QD PHE 10 OK 100 100 100 100 2.5-2.6 2.5=100 HD2 ARG 66 - QD PHE 10 far 0 91 0 - 6.8-8.8 Violated in 0 structures by 0.00 A. Peak 5510 from cnoeabs.peaks (2.66, 7.04, 131.16 ppm; 4.40 A): 2 out of 3 assignments used, quality = 1.00: * HB3 PHE 10 + QD PHE 10 OK 100 100 100 100 2.3-2.3 2.5=100 HB3 ASP 65 + QD PHE 10 OK 90 99 100 91 3.9-4.9 3.0/10466=53...(6) HG3 GLN 72 - QD PHE 10 far 0 83 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 5511 from cnoeabs.peaks (7.04, 7.04, 131.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 10 + QD PHE 10 OK 100 100 - 100 Peak 5512 from cnoeabs.peaks (7.25, 7.04, 131.16 ppm; 3.42 A): 3 out of 3 assignments used, quality = 1.00: * QE PHE 10 + QD PHE 10 OK 100 100 100 100 2.2-2.2 2.2=100 HH2 TRP 60 + QD PHE 10 OK 74 98 85 88 3.8-5.0 9587/8241=33...(17) HZ3 TRP 60 + QD PHE 10 OK 53 80 85 78 4.3-5.4 5656/2.2=22...(17) Violated in 0 structures by 0.00 A. Peak 5514 from cnoeabs.peaks (7.04, 7.25, 131.12 ppm; 3.45 A): 1 out of 4 assignments used, quality = 0.99: * QD PHE 10 + QE PHE 10 OK 99 99 100 100 2.2-2.2 2.2=100 HD21 ASN 68 - QE PHE 10 far 0 94 0 - 6.4-9.4 H LYS 58 - QE PHE 10 far 0 81 0 - 6.5-7.4 QE PHE 40 - QE PHE 10 far 0 80 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 5515 from cnoeabs.peaks (7.25, 7.25, 131.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 10 + QE PHE 10 OK 100 100 - 100 Peak 5516 from cnoeabs.peaks (7.32, 7.25, 131.12 ppm; 3.35 A): 2 out of 2 assignments used, quality = 1.00: * HZ PHE 10 + QE PHE 10 OK 100 100 100 100 2.2-2.2 2.2=100 HE3 TRP 60 + QE PHE 10 OK 63 92 95 72 4.0-5.2 2.5/5656=26, 5649=21...(14) Violated in 0 structures by 0.00 A. Peak 5517 from cnoeabs.peaks (7.04, 7.32, 129.98 ppm; 5.10 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 10 + HZ PHE 10 OK 100 100 100 100 3.8-3.8 3.8=100 H LYS 58 - HZ PHE 10 far 0 82 0 - 7.5-8.5 HD21 ASN 68 - HZ PHE 10 far 0 95 0 - 8.1-11.4 Violated in 0 structures by 0.00 A. Peak 5518 from cnoeabs.peaks (7.25, 7.32, 129.98 ppm; 3.62 A): 3 out of 3 assignments used, quality = 1.00: * QE PHE 10 + HZ PHE 10 OK 100 100 100 100 2.2-2.2 2.2=100 HH2 TRP 60 + HZ PHE 10 OK 76 99 100 77 3.1-4.6 5664/2.2=25, 5512/3.8=17...(14) HZ3 TRP 60 + HZ PHE 10 OK 63 80 100 78 1.9-2.9 5656/2.2=24, ~5516=14...(13) Violated in 0 structures by 0.00 A. Peak 5519 from cnoeabs.peaks (7.32, 7.32, 129.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 10 + HZ PHE 10 OK 100 100 - 100 Peak 5521 from cnoeabs.peaks (3.13, 7.15, 127.26 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 16 + HD1 TRP 16 OK 100 100 100 100 2.6-3.8 3.9=100 HB3 PHE 99 - HD1 TRP 16 far 0 95 0 - 8.5-13.7 Violated in 0 structures by 0.00 A. Peak 5522 from cnoeabs.peaks (3.78, 7.15, 127.26 ppm; 5.70 A): 1 out of 6 assignments used, quality = 1.00: * HB3 TRP 16 + HD1 TRP 16 OK 100 100 100 100 2.5-3.8 3.9=100 HB3 SER 105 - HD1 TRP 16 poor 14 69 20 - 6.5-11.1 HB2 SER 105 - HD1 TRP 16 far 7 71 10 - 6.9-11.4 HA TRP 80 - HD1 TRP 16 far 0 100 0 - 7.8-9.4 HA LYS 84 - HD1 TRP 16 far 0 82 0 - 9.0-13.7 HB2 PHE 79 - HD1 TRP 16 far 0 98 0 - 9.1-12.8 Violated in 0 structures by 0.00 A. Peak 5529 from cnoeabs.peaks (7.68, 7.68, 119.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 16 + HE3 TRP 16 OK 100 100 - 100 Peak 5530 from cnoeabs.peaks (7.45, 7.68, 119.97 ppm; 5.77 A): 2 out of 4 assignments used, quality = 1.00: * HZ3 TRP 16 + HE3 TRP 16 OK 100 100 100 100 2.5-2.5 2.5=100 HZ2 TRP 16 + HE3 TRP 16 OK 84 84 100 100 5.0-5.0 5.0=100 HE22 GLN 89 - HE3 TRP 16 far 5 98 5 - 6.5-17.4 H GLY 97 - HE3 TRP 16 far 0 93 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 5534 from cnoeabs.peaks (7.68, 7.45, 121.04 ppm; 6.00 A): 2 out of 4 assignments used, quality = 1.00: * HE3 TRP 16 + HZ3 TRP 16 OK 100 100 100 100 2.5-2.5 2.5=100 QD PHE 79 + HZ3 TRP 16 OK 99 100 100 100 3.2-6.6 9920/10880=60, ~11093=56...(13) H LYS 84 - HZ3 TRP 16 lone 6 89 35 19 5.8-9.9 10006/10007=18 H GLU 94 - HZ3 TRP 16 far 0 69 0 - 8.5-13.4 Violated in 0 structures by 0.00 A. Peak 5535 from cnoeabs.peaks (7.45, 7.45, 121.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 16 + HZ3 TRP 16 OK 100 100 - 100 Peak 5537 from cnoeabs.peaks (7.36, 7.45, 121.04 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: * HH2 TRP 16 + HZ3 TRP 16 OK 100 100 100 100 2.4-2.4 2.4=100 HE22 GLN 81 - HZ3 TRP 16 far 0 85 0 - 8.3-13.4 Violated in 0 structures by 0.00 A. Peak 5541 from cnoeabs.peaks (7.48, 7.48, 115.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 16 + HZ2 TRP 16 OK 100 100 - 100 Peak 5542 from cnoeabs.peaks (7.36, 7.48, 115.73 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: * HH2 TRP 16 + HZ2 TRP 16 OK 100 100 100 100 2.5-2.5 2.5=100 HE22 GLN 81 - HZ2 TRP 16 far 0 85 0 - 9.8-14.3 Violated in 0 structures by 0.00 A. Peak 5545 from cnoeabs.peaks (7.45, 7.36, 124.14 ppm; 4.09 A): 2 out of 4 assignments used, quality = 1.00: * HZ3 TRP 16 + HH2 TRP 16 OK 100 100 100 100 2.4-2.4 2.4=100 HZ2 TRP 16 + HH2 TRP 16 OK 84 84 100 100 2.5-2.5 2.5=100 HE22 GLN 89 - HH2 TRP 16 far 0 97 0 - 6.0-16.3 H GLY 97 - HH2 TRP 16 far 0 93 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 5546 from cnoeabs.peaks (7.48, 7.36, 124.14 ppm; 4.04 A): 2 out of 3 assignments used, quality = 1.00: * HZ2 TRP 16 + HH2 TRP 16 OK 100 100 100 100 2.5-2.5 2.5=100 HZ3 TRP 16 + HH2 TRP 16 OK 69 69 100 100 2.4-2.4 2.4=100 HZ2 TRP 42 - HH2 TRP 16 far 0 69 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 5547 from cnoeabs.peaks (7.36, 7.36, 124.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 16 + HH2 TRP 16 OK 100 100 - 100 Peak 5549 from cnoeabs.peaks (2.03, 6.61, 133.02 ppm; 4.78 A): 1 out of 4 assignments used, quality = 1.00: * HB2 TYR 39 + QD TYR 39 OK 100 100 100 100 2.3-2.8 2.5=100 QE MET 92 - QD TYR 39 far 0 100 0 - 8.4-17.2 HG3 GLN 50 - QD TYR 39 far 0 99 0 - 9.6-11.8 HG2 PRO 35 - QD TYR 39 far 0 79 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 5550 from cnoeabs.peaks (2.51, 6.61, 133.02 ppm; 5.23 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 39 + QD TYR 39 OK 100 100 100 100 2.3-2.7 2.5=100 HE3 LYS 13 - QD TYR 39 far 9 85 10 - 5.5-9.5 Violated in 0 structures by 0.00 A. Peak 5551 from cnoeabs.peaks (6.61, 6.61, 133.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 39 + QD TYR 39 OK 100 100 - 100 Peak 5552 from cnoeabs.peaks (6.35, 6.61, 133.02 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * QE TYR 39 + QD TYR 39 OK 100 100 100 100 2.2-2.2 2.2=100 HE21 GLN 50 - QD TYR 39 far 0 89 0 - 8.3-12.7 Violated in 0 structures by 0.00 A. Peak 5553 from cnoeabs.peaks (6.61, 6.35, 117.96 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 39 + QE TYR 39 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5554 from cnoeabs.peaks (6.35, 6.35, 117.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 39 + QE TYR 39 OK 100 100 - 100 Peak 5555 from cnoeabs.peaks (5.03, 7.12, 132.45 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 40 + QD PHE 40 OK 100 100 100 100 2.0-2.9 3.7=100 Violated in 0 structures by 0.00 A. Peak 5556 from cnoeabs.peaks (2.66, 7.12, 132.45 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 40 + QD PHE 40 OK 100 100 100 100 2.3-2.4 2.5=100 Violated in 0 structures by 0.00 A. Peak 5557 from cnoeabs.peaks (3.39, 7.12, 132.45 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 40 + QD PHE 40 OK 100 100 100 100 2.4-2.7 2.5=100 HB3 TRP 48 - QD PHE 40 far 0 100 0 - 6.6-7.8 HA ILE 77 - QD PHE 40 far 0 100 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 5558 from cnoeabs.peaks (7.12, 7.12, 132.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 40 + QD PHE 40 OK 100 100 - 100 Peak 5559 from cnoeabs.peaks (7.06, 7.12, 132.45 ppm; 2.85 A): 2 out of 2 assignments used, quality = 1.00: * QE PHE 40 + QD PHE 40 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 40 + QD PHE 40 OK 53 85 100 63 3.8-3.8 3.8=42, 8157/9220=7...(11) Violated in 0 structures by 0.00 A. Peak 5561 from cnoeabs.peaks (7.12, 7.06, 130.20 ppm; 2.89 A): 2 out of 4 assignments used, quality = 1.00: * QD PHE 40 + QE PHE 40 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 40 + QE PHE 40 OK 69 69 100 100 2.2-2.2 2.2=100 H LYS 98 - QE PHE 99 far 0 81 0 - 5.9-8.2 HD1 TRP 16 - QE PHE 99 far 0 61 0 - 8.5-11.7 Violated in 0 structures by 0.00 A. Peak 5562 from cnoeabs.peaks (7.06, 7.06, 130.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QE PHE 40 + QE PHE 40 OK 100 100 - 100 QE PHE 99 + QE PHE 99 OK 81 81 - 100 Peak 5563 from cnoeabs.peaks (7.09, 7.06, 130.20 ppm; diagonal): 1 out of 1 assignment used, quality = 0.87: QE PHE 40 + QE PHE 40 OK 87 87 - 100 Reference assignment not found: HZ PHE 40 - QE PHE 40 Peak 5565 from cnoeabs.peaks (7.06, 7.09, 128.43 ppm; diagonal): 1 out of 1 assignment used, quality = 0.85: HZ PHE 40 + HZ PHE 40 OK 85 85 - 100 Reference assignment not found: QE PHE 40 - HZ PHE 40 Peak 5566 from cnoeabs.peaks (7.09, 7.09, 128.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 40 + HZ PHE 40 OK 100 100 - 100 Peak 5568 from cnoeabs.peaks (2.38, 6.90, 131.10 ppm; 5.43 A): 2 out of 4 assignments used, quality = 1.00: * HB2 PHE 41 + QD PHE 41 OK 100 100 100 100 2.3-2.7 2.5=100 HB3 LEU 17 + QD PHE 41 OK 89 90 100 99 4.7-6.5 ~11146=60, ~11145=50...(12) HG2 GLN 50 - QD PHE 41 far 5 99 5 - 6.7-10.8 HG3 GLN 19 - QD PHE 41 far 0 99 0 - 7.8-10.9 Violated in 0 structures by 0.00 A. Peak 5569 from cnoeabs.peaks (3.03, 6.90, 131.10 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 41 + QD PHE 41 OK 100 100 100 100 2.3-2.7 2.5=100 Violated in 0 structures by 0.00 A. Peak 5570 from cnoeabs.peaks (6.90, 6.90, 131.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 41 + QD PHE 41 OK 100 100 - 100 Peak 5571 from cnoeabs.peaks (6.96, 6.90, 131.10 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * QE PHE 41 + QD PHE 41 OK 100 100 100 100 2.2-2.2 2.2=100 HE22 GLN 19 - QD PHE 41 far 4 82 5 - 4.7-12.6 HD22 ASN 108 - QD PHE 41 far 0 99 0 - 8.3-22.0 Violated in 0 structures by 0.00 A. Peak 5573 from cnoeabs.peaks (6.90, 6.96, 131.04 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: * QD PHE 41 + QE PHE 41 OK 100 100 100 100 2.2-2.2 2.2=100 HE22 GLN 19 - QE PHE 41 far 0 73 0 - 5.1-12.2 H LEU 17 - QE PHE 41 far 0 94 0 - 6.2-8.6 HH2 TRP 80 - QE PHE 41 far 0 80 0 - 7.5-12.1 Violated in 0 structures by 0.00 A. Peak 5574 from cnoeabs.peaks (6.96, 6.96, 131.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 41 + QE PHE 41 OK 100 100 - 100 Peak 5575 from cnoeabs.peaks (6.83, 6.96, 131.04 ppm; 4.55 A): 1 out of 3 assignments used, quality = 1.00: * HZ PHE 41 + QE PHE 41 OK 100 100 100 100 2.2-2.2 2.2=100 HD1 TRP 42 - QE PHE 41 far 5 100 5 - 4.5-8.9 HZ2 TRP 80 - QE PHE 41 far 0 86 0 - 6.9-11.2 Violated in 0 structures by 0.00 A. Peak 5577 from cnoeabs.peaks (6.96, 6.83, 129.42 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.99: * QE PHE 41 + HZ PHE 41 OK 99 99 100 100 2.2-2.2 2.2=100 HE22 GLN 19 - HZ PHE 41 far 0 80 0 - 6.6-14.4 HD22 ASN 108 - HZ PHE 41 far 0 98 0 - 6.9-23.0 Violated in 0 structures by 0.00 A. Peak 5578 from cnoeabs.peaks (6.83, 6.83, 129.42 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HZ PHE 41 + HZ PHE 41 OK 99 99 - 100 Peak 5580 from cnoeabs.peaks (3.17, 6.83, 127.11 ppm; 6.00 A): 2 out of 3 assignments used, quality = 1.00: HB3 TRP 42 + HD1 TRP 42 OK 100 100 100 100 2.9-3.2 3.9=100 * HB2 TRP 42 + HD1 TRP 42 OK 100 100 100 100 3.9-3.9 3.9=100 HB3 ASP 46 - HD1 TRP 42 far 0 100 0 - 7.9-10.6 Violated in 0 structures by 0.00 A. Peak 5581 from cnoeabs.peaks (3.17, 6.83, 127.11 ppm; 6.00 A): 2 out of 3 assignments used, quality = 1.00: * HB3 TRP 42 + HD1 TRP 42 OK 100 100 100 100 2.9-3.2 3.9=100 HB2 TRP 42 + HD1 TRP 42 OK 100 100 100 100 3.9-3.9 3.9=100 HB3 ASP 46 - HD1 TRP 42 far 0 100 0 - 7.9-10.6 Violated in 0 structures by 0.00 A. Peak 5582 from cnoeabs.peaks (6.83, 6.83, 127.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 42 + HD1 TRP 42 OK 100 100 - 100 Peak 5588 from cnoeabs.peaks (8.16, 8.16, 120.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 42 + HE3 TRP 42 OK 100 100 - 100 Peak 5589 from cnoeabs.peaks (7.34, 8.16, 120.29 ppm; 6.00 A): 1 out of 4 assignments used, quality = 1.00: * HZ3 TRP 42 + HE3 TRP 42 OK 100 100 100 100 2.5-2.5 2.5=100 HE22 GLN 81 - HE3 TRP 42 far 0 100 0 - 7.6-12.4 HE3 TRP 80 - HE3 TRP 42 far 0 67 0 - 7.7-12.6 HE22 GLN 50 - HE3 TRP 42 far 0 96 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 5593 from cnoeabs.peaks (8.16, 7.34, 121.96 ppm; 5.24 A): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 42 + HZ3 TRP 42 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 5594 from cnoeabs.peaks (7.34, 7.34, 121.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 42 + HZ3 TRP 42 OK 100 100 - 100 Peak 5596 from cnoeabs.peaks (7.28, 7.34, 121.96 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: * HH2 TRP 42 + HZ3 TRP 42 OK 100 100 100 100 2.4-2.4 2.4=100 HE3 TRP 48 - HZ3 TRP 42 far 0 100 0 - 5.5-8.7 HE3 TRP 80 - HZ3 TRP 42 far 0 85 0 - 7.6-13.5 Violated in 0 structures by 0.00 A. Peak 5600 from cnoeabs.peaks (7.51, 7.51, 114.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 42 + HZ2 TRP 42 OK 100 100 - 100 Peak 5601 from cnoeabs.peaks (7.28, 7.51, 114.90 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: * HH2 TRP 42 + HZ2 TRP 42 OK 100 100 100 100 2.5-2.5 2.5=100 HE3 TRP 80 - HZ2 TRP 42 poor 18 85 45 46 3.8-9.9 ~10777=18, ~10723=16...(5) H ASN 20 - HZ2 TRP 42 far 0 68 0 - 8.4-11.8 HE3 TRP 48 - HZ2 TRP 42 far 0 100 0 - 8.6-12.1 Violated in 0 structures by 0.00 A. Peak 5604 from cnoeabs.peaks (7.34, 7.28, 124.57 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: * HZ3 TRP 42 + HH2 TRP 42 OK 100 100 100 100 2.4-2.4 2.4=100 HE22 GLN 81 - HH2 TRP 42 far 5 100 5 - 3.7-9.7 HE3 TRP 80 - HH2 TRP 42 far 0 67 0 - 5.8-12.3 Violated in 0 structures by 0.00 A. Peak 5605 from cnoeabs.peaks (7.51, 7.28, 124.57 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 42 + HH2 TRP 42 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 5606 from cnoeabs.peaks (7.28, 7.28, 124.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 42 + HH2 TRP 42 OK 100 100 - 100 Peak 5607 from cnoeabs.peaks (6.70, 6.70, 125.35 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 48 + HD1 TRP 48 OK 100 100 - 100 Peak 5613 from cnoeabs.peaks (7.27, 7.27, 120.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 TRP 48 + HE3 TRP 48 OK 100 100 - 100 HE3 TRP 60 + HE3 TRP 60 OK 34 34 - 100 Peak 5614 from cnoeabs.peaks (6.94, 7.27, 120.40 ppm; 4.00 A): 2 out of 3 assignments used, quality = 1.00: * HZ3 TRP 48 + HE3 TRP 48 OK 100 100 100 100 2.5-2.5 2.5=100 H ILE 61 + HE3 TRP 60 OK 29 30 100 96 3.8-4.6 3.6/1874=43...(14) HD2 HIS 7 - HE3 TRP 60 far 0 45 0 - 8.9-13.4 Violated in 0 structures by 0.00 A. Peak 5618 from cnoeabs.peaks (7.27, 6.94, 121.94 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * HE3 TRP 48 + HZ3 TRP 48 OK 100 100 100 100 2.5-2.5 2.5=100 HH2 TRP 42 - HZ3 TRP 48 far 0 100 0 - 8.4-12.5 Violated in 0 structures by 0.00 A. Peak 5619 from cnoeabs.peaks (6.94, 6.94, 121.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 48 + HZ3 TRP 48 OK 100 100 - 100 Peak 5621 from cnoeabs.peaks (7.07, 6.94, 121.94 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * HH2 TRP 48 + HZ3 TRP 48 OK 100 100 100 100 2.4-2.4 2.4=100 QE PHE 40 - HZ3 TRP 48 far 0 99 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 5624 from cnoeabs.peaks (6.94, 7.32, 114.28 ppm; 5.10 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 48 + HZ2 TRP 48 OK 100 100 100 100 4.3-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 5625 from cnoeabs.peaks (7.32, 7.32, 114.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 48 + HZ2 TRP 48 OK 100 100 - 100 Peak 5626 from cnoeabs.peaks (7.07, 7.32, 114.28 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * HH2 TRP 48 + HZ2 TRP 48 OK 100 100 100 100 2.5-2.5 2.5=100 HE22 GLN 72 - HZ2 TRP 48 far 0 97 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 5629 from cnoeabs.peaks (6.94, 7.07, 124.04 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 48 + HH2 TRP 48 OK 100 100 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 5630 from cnoeabs.peaks (7.32, 7.07, 124.04 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HZ2 TRP 48 + HH2 TRP 48 OK 100 100 100 100 2.5-2.5 2.5=100 HZ3 TRP 42 - HH2 TRP 48 far 0 96 0 - 9.0-12.3 Violated in 0 structures by 0.00 A. Peak 5631 from cnoeabs.peaks (7.07, 7.07, 124.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 48 + HH2 TRP 48 OK 100 100 - 100 Peak 5632 from cnoeabs.peaks (4.21, 7.12, 119.26 ppm; 5.24 A): 1 out of 2 assignments used, quality = 1.00: * HA HIS 59 + HD2 HIS 59 OK 100 100 100 100 2.2-4.2 4.5=100 HA ALA 62 - HD2 HIS 59 far 0 88 0 - 7.9-10.6 Violated in 0 structures by 0.00 A. Peak 5633 from cnoeabs.peaks (3.18, 7.12, 119.26 ppm; 4.61 A): 2 out of 2 assignments used, quality = 1.00: * HB2 HIS 59 + HD2 HIS 59 OK 100 100 100 100 2.9-4.0 3.9=100 HB3 HIS 59 + HD2 HIS 59 OK 100 100 100 100 2.7-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 5634 from cnoeabs.peaks (3.18, 7.12, 119.26 ppm; 4.61 A): 2 out of 2 assignments used, quality = 1.00: * HB3 HIS 59 + HD2 HIS 59 OK 100 100 100 100 2.7-4.0 3.9=100 HB2 HIS 59 + HD2 HIS 59 OK 100 100 100 100 2.9-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 5635 from cnoeabs.peaks (7.12, 7.12, 119.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 59 + HD2 HIS 59 OK 100 100 - 100 Peak 5639 from cnoeabs.peaks (4.51, 7.20, 127.30 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 60 + HD1 TRP 60 OK 100 100 100 100 4.3-4.5 4.5=100 Violated in 0 structures by 0.00 A. Peak 5640 from cnoeabs.peaks (2.97, 7.20, 127.30 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 60 + HD1 TRP 60 OK 100 100 100 100 2.6-2.7 3.9=100 HE3 LYS 58 - HD1 TRP 60 far 3 65 5 - 5.7-7.7 Violated in 0 structures by 0.00 A. Peak 5641 from cnoeabs.peaks (3.58, 7.20, 127.30 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TRP 60 + HD1 TRP 60 OK 100 100 100 100 3.8-3.8 3.9=100 HA GLU 56 - HD1 TRP 60 far 0 73 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 5642 from cnoeabs.peaks (7.20, 7.20, 127.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 60 + HD1 TRP 60 OK 100 100 - 100 Peak 5648 from cnoeabs.peaks (7.30, 7.30, 120.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 TRP 60 + HE3 TRP 60 OK 100 100 - 100 HE3 TRP 48 + HE3 TRP 48 OK 36 36 - 100 Peak 5649 from cnoeabs.peaks (7.22, 7.30, 120.80 ppm; 3.56 A): 2 out of 3 assignments used, quality = 1.00: * HZ3 TRP 60 + HE3 TRP 60 OK 100 100 100 100 2.5-2.5 2.5=100 QE PHE 10 + HE3 TRP 60 OK 45 71 95 66 4.0-5.2 5516=27, 5664/4.3=14...(12) HD1 TRP 60 - HE3 TRP 60 far 0 90 0 - 5.1-5.1 Violated in 0 structures by 0.00 A. Peak 5654 from cnoeabs.peaks (7.22, 7.22, 122.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 60 + HZ3 TRP 60 OK 100 100 - 100 Peak 5655 from cnoeabs.peaks (7.46, 7.22, 122.45 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 60 + HZ3 TRP 60 OK 100 100 100 100 4.3-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 5656 from cnoeabs.peaks (7.26, 7.22, 122.45 ppm; 3.14 A): 2 out of 2 assignments used, quality = 1.00: * HH2 TRP 60 + HZ3 TRP 60 OK 100 100 100 100 2.4-2.4 2.4=100 QE PHE 10 + HZ3 TRP 60 OK 69 99 100 70 2.7-3.6 5516/2.5=20, 2.2/5518=10...(15) Violated in 0 structures by 0.00 A. Peak 5660 from cnoeabs.peaks (7.46, 7.46, 114.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 60 + HZ2 TRP 60 OK 100 100 - 100 Peak 5661 from cnoeabs.peaks (7.26, 7.46, 114.23 ppm; 3.24 A): 3 out of 3 assignments used, quality = 1.00: * HH2 TRP 60 + HZ2 TRP 60 OK 100 100 100 100 2.5-2.5 2.5=100 QE PHE 10 + HZ2 TRP 60 OK 57 99 75 76 3.6-5.2 8240/8239=23...(13) HZ3 TRP 60 + HZ2 TRP 60 OK 44 61 100 72 4.3-4.3 4.3=44, ~9583=21...(10) Violated in 0 structures by 0.00 A. Peak 5664 from cnoeabs.peaks (7.22, 7.26, 125.17 ppm; 3.26 A): 2 out of 3 assignments used, quality = 1.00: * HZ3 TRP 60 + HH2 TRP 60 OK 100 100 100 100 2.4-2.4 2.4=100 QE PHE 10 + HH2 TRP 60 OK 52 71 100 72 2.1-3.7 2.2/5512=22, 2.2/5518=17...(15) HD1 TRP 60 - HH2 TRP 60 far 0 90 0 - 6.6-6.6 Violated in 0 structures by 0.00 A. Peak 5665 from cnoeabs.peaks (7.46, 7.26, 125.17 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: * HZ2 TRP 60 + HH2 TRP 60 OK 100 100 100 100 2.5-2.5 2.5=100 H VAL 25 - HH2 TRP 60 far 0 98 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 5666 from cnoeabs.peaks (7.26, 7.26, 125.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 60 + HH2 TRP 60 OK 100 100 - 100 Peak 5667 from cnoeabs.peaks (4.74, 7.69, 132.28 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 79 + QD PHE 79 OK 100 100 100 100 2.0-2.9 3.7=100 HA TRP 16 - QD PHE 79 far 0 77 0 - 7.4-10.1 Violated in 0 structures by 0.00 A. Peak 5668 from cnoeabs.peaks (3.79, 7.69, 132.28 ppm; 4.09 A): 2 out of 7 assignments used, quality = 1.00: * HB2 PHE 79 + QD PHE 79 OK 100 100 100 100 2.3-2.8 2.4=100 HA TRP 80 + QD PHE 79 OK 93 94 100 100 3.3-4.7 2.9/7160=59, 10006=43...(30) HA LYS 98 - QD PHE 79 far 0 89 0 - 6.3-8.7 HB3 TRP 16 - QD PHE 79 far 0 98 0 - 8.1-11.0 HA LYS 84 - QD PHE 79 far 0 95 0 - 8.2-9.6 HA ALA 73 - QD PHE 79 far 0 89 0 - 8.2-9.4 HA3 GLY 97 - QD PHE 79 far 0 90 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 5669 from cnoeabs.peaks (3.67, 7.69, 132.28 ppm; 4.16 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PHE 79 + QD PHE 79 OK 100 100 100 100 2.3-2.7 2.4=100 HA LEU 83 - QD PHE 79 far 5 92 5 - 4.8-6.9 HA GLN 96 - QD PHE 79 far 0 79 0 - 8.2-11.3 HA2 GLY 97 - QD PHE 79 far 0 100 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 5670 from cnoeabs.peaks (7.69, 7.69, 132.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 79 + QD PHE 79 OK 100 100 - 100 Peak 5671 from cnoeabs.peaks (7.30, 7.69, 132.28 ppm; 3.30 A): 2 out of 6 assignments used, quality = 1.00: * QE PHE 79 + QD PHE 79 OK 100 100 100 100 2.2-2.2 2.2=100 QD PHE 99 + QD PHE 79 OK 98 100 100 98 3.4-4.5 10846=57, 2.2/10841=36...(23) HE22 GLN 86 - QD PHE 79 poor 6 71 30 27 3.8-5.9 10587/10839=9...(5) QE PHE 104 - QD PHE 79 far 0 100 0 - 5.4-8.0 HE3 TRP 80 - QD PHE 79 far 0 100 0 - 6.3-7.8 HE22 GLN 81 - QD PHE 79 far 0 80 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 5673 from cnoeabs.peaks (7.69, 7.30, 131.10 ppm; 3.81 A): 2 out of 5 assignments used, quality = 1.00: * QD PHE 79 + QE PHE 79 OK 100 100 100 100 2.2-2.2 2.2=100 HE3 TRP 16 + QE PHE 104 OK 36 89 60 66 2.4-7.0 4.2/8838=33...(9) HE3 TRP 16 - QE PHE 79 far 5 99 5 - 5.0-10.1 QD PHE 79 - QE PHE 104 far 0 91 0 - 5.4-8.0 H LYS 84 - QE PHE 79 far 0 75 0 - 6.8-8.3 Violated in 0 structures by 0.00 A. Peak 5674 from cnoeabs.peaks (7.30, 7.30, 131.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QE PHE 79 + QE PHE 79 OK 100 100 - 100 QE PHE 104 + QE PHE 104 OK 90 90 - 100 Peak 5675 from cnoeabs.peaks (7.25, 7.30, 131.10 ppm; 3.41 A): 2 out of 7 assignments used, quality = 1.00: * HZ PHE 79 + QE PHE 79 OK 100 100 100 100 2.2-2.2 2.2=100 H PHE 99 + QE PHE 104 OK 67 88 95 80 2.8-5.8 3.3/3803=22, 3.3/3796=20...(13) HE22 GLN 86 - QE PHE 79 poor 13 85 75 21 3.7-5.6 10049/10587=7...(5) H PHE 99 - QE PHE 79 far 0 99 0 - 6.1-8.0 HZ PHE 79 - QE PHE 104 far 0 91 0 - 6.4-10.8 HD21 ASN 85 - QE PHE 79 far 0 63 0 - 7.3-10.7 HZ3 TRP 80 - QE PHE 79 far 0 75 0 - 8.7-11.4 Violated in 0 structures by 0.00 A. Peak 5677 from cnoeabs.peaks (7.30, 7.25, 130.43 ppm; 3.17 A): 1 out of 5 assignments used, quality = 1.00: * QE PHE 79 + HZ PHE 79 OK 100 100 100 100 2.2-2.2 2.2=100 HE22 GLN 86 - HZ PHE 79 far 4 71 5 - 4.4-6.5 QD PHE 99 - HZ PHE 79 far 0 100 0 - 5.8-7.4 QE PHE 104 - HZ PHE 79 far 0 100 0 - 6.4-10.8 HE3 TRP 80 - HZ PHE 79 far 0 100 0 - 7.4-11.6 Violated in 0 structures by 0.00 A. Peak 5678 from cnoeabs.peaks (7.25, 7.25, 130.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 79 + HZ PHE 79 OK 100 100 - 100 Peak 5688 from cnoeabs.peaks (7.30, 7.30, 119.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 80 + HE3 TRP 80 OK 100 100 - 100 Peak 5693 from cnoeabs.peaks (7.30, 7.22, 121.83 ppm; 3.87 A): 1 out of 7 assignments used, quality = 1.00: * HE3 TRP 80 + HZ3 TRP 80 OK 100 100 100 100 2.5-2.5 2.5=100 HH2 TRP 42 - HZ3 TRP 80 far 13 84 15 - 4.0-12.5 HE22 GLN 81 - HZ3 TRP 80 poor 9 75 35 33 2.4-8.2 3.5/10650=17...(4) H ASN 20 - HZ3 TRP 80 far 5 99 5 - 4.5-9.2 HZ3 TRP 42 - HZ3 TRP 80 far 0 70 0 - 6.1-13.6 HE22 GLN 86 - HZ3 TRP 80 far 0 77 0 - 8.3-11.1 QE PHE 79 - HZ3 TRP 80 far 0 100 0 - 8.7-11.4 Violated in 0 structures by 0.00 A. Peak 5694 from cnoeabs.peaks (7.22, 7.22, 121.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 80 + HZ3 TRP 80 OK 100 100 - 100 Peak 5695 from cnoeabs.peaks (6.81, 7.22, 121.83 ppm; 5.71 A): 2 out of 3 assignments used, quality = 1.00: * HZ2 TRP 80 + HZ3 TRP 80 OK 100 100 100 100 4.3-4.3 4.3=100 HD1 TRP 42 + HZ3 TRP 80 OK 60 93 65 100 4.2-8.5 10712=93, 2.6/10777=79...(10) HD21 ASN 87 - HZ3 TRP 80 far 0 98 0 - 9.5-15.6 Violated in 0 structures by 0.00 A. Peak 5696 from cnoeabs.peaks (6.87, 7.22, 121.83 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * HH2 TRP 80 + HZ3 TRP 80 OK 100 100 100 100 2.4-2.4 2.4=100 QD PHE 41 - HZ3 TRP 80 far 0 82 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 5698 from cnoeabs.peaks (7.30, 6.81, 114.23 ppm; 4.68 A): 2 out of 5 assignments used, quality = 0.98: * HE3 TRP 80 + HZ2 TRP 80 OK 90 100 100 90 5.0-5.0 5.0=82, 8875/10863=17...(8) H ASN 20 + HZ2 TRP 80 OK 84 99 85 100 2.3-6.6 8114=91, 8861/2.8=63...(9) HE22 GLN 81 - HZ2 TRP 80 poor 7 75 30 30 3.4-10.7 10975/11007=11...(5) HH2 TRP 42 - HZ2 TRP 80 far 4 83 5 - 5.1-11.3 HZ3 TRP 42 - HZ2 TRP 80 far 0 69 0 - 6.7-12.4 Violated in 7 structures by 0.03 A. Peak 5699 from cnoeabs.peaks (7.22, 6.81, 114.23 ppm; 5.89 A): 1 out of 2 assignments used, quality = 1.00: * HZ3 TRP 80 + HZ2 TRP 80 OK 100 100 100 100 4.3-4.3 4.3=100 HD21 ASN 85 - HZ2 TRP 80 far 0 100 0 - 8.0-11.6 Violated in 0 structures by 0.00 A. Peak 5700 from cnoeabs.peaks (6.81, 6.81, 114.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 80 + HZ2 TRP 80 OK 100 100 - 100 Peak 5701 from cnoeabs.peaks (6.87, 6.81, 114.23 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * HH2 TRP 80 + HZ2 TRP 80 OK 100 100 100 100 2.5-2.5 2.5=100 QD PHE 41 - HZ2 TRP 80 far 0 82 0 - 7.5-9.4 Violated in 0 structures by 0.00 A. Peak 5703 from cnoeabs.peaks (7.30, 6.87, 124.11 ppm; 4.87 A): 2 out of 5 assignments used, quality = 1.00: * HE3 TRP 80 + HH2 TRP 80 OK 100 100 100 100 4.3-4.3 4.3=100 H ASN 20 + HH2 TRP 80 OK 89 99 90 100 3.8-7.4 8114/2.5=94...(11) HE22 GLN 81 - HH2 TRP 80 poor 14 75 45 41 3.5-9.1 3.5/10907=17...(5) HH2 TRP 42 - HH2 TRP 80 far 8 84 10 - 4.9-10.8 HZ3 TRP 42 - HH2 TRP 80 far 0 69 0 - 6.7-11.8 Violated in 0 structures by 0.00 A. Peak 5704 from cnoeabs.peaks (7.22, 6.87, 124.11 ppm; 4.90 A): 1 out of 2 assignments used, quality = 1.00: * HZ3 TRP 80 + HH2 TRP 80 OK 100 100 100 100 2.4-2.4 2.4=100 HD21 ASN 85 - HH2 TRP 80 far 0 100 0 - 7.6-11.0 Violated in 0 structures by 0.00 A. Peak 5705 from cnoeabs.peaks (6.81, 6.87, 124.11 ppm; 3.80 A): 2 out of 3 assignments used, quality = 1.00: * HZ2 TRP 80 + HH2 TRP 80 OK 100 100 100 100 2.5-2.5 2.5=100 HD1 TRP 42 + HH2 TRP 80 OK 24 93 35 74 4.5-7.1 10712/2.4=30, ~10777=23...(11) HZ PHE 41 - HH2 TRP 80 far 0 88 0 - 8.5-14.7 Violated in 0 structures by 0.00 A. Peak 5706 from cnoeabs.peaks (6.87, 6.87, 124.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 80 + HH2 TRP 80 OK 100 100 - 100 Peak 5707 from cnoeabs.peaks (5.11, 7.30, 132.56 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 99 + QD PHE 99 OK 100 100 100 100 2.0-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 5708 from cnoeabs.peaks (7.30, 7.30, 132.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 99 + QD PHE 99 OK 100 100 - 100 Peak 5709 from cnoeabs.peaks (7.04, 7.30, 132.56 ppm; 3.26 A): 1 out of 3 assignments used, quality = 1.00: * QE PHE 99 + QD PHE 99 OK 100 100 100 100 2.2-2.2 2.2=100 HE22 GLN 72 - QD PHE 99 far 0 96 0 - 5.7-7.9 HD21 ASN 68 - QD PHE 99 far 0 99 0 - 8.9-14.3 Violated in 0 structures by 0.00 A. Peak 5711 from cnoeabs.peaks (7.30, 7.04, 130.40 ppm; 3.34 A): 2 out of 7 assignments used, quality = 1.00: * QD PHE 99 + QE PHE 99 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 79 + QE PHE 99 OK 90 99 100 91 3.2-4.6 2.2/10841=38, ~10846=29...(17) QE PHE 104 - QE PHE 99 poor 19 96 20 - 3.7-6.2 H PHE 99 - QE PHE 99 far 0 59 0 - 5.3-6.1 HE22 GLN 86 - QE PHE 99 far 0 87 0 - 7.9-10.0 HE3 TRP 80 - QE PHE 99 far 0 100 0 - 8.0-9.8 HE3 TRP 48 - QE PHE 40 far 0 66 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 5712 from cnoeabs.peaks (7.04, 7.04, 130.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QE PHE 99 + QE PHE 99 OK 100 100 - 100 QE PHE 40 + QE PHE 40 OK 71 71 - 100 Peak 5713 from cnoeabs.peaks (6.93, 7.04, 130.40 ppm; 3.61 A): 1 out of 6 assignments used, quality = 1.00: * HZ PHE 99 + QE PHE 99 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 41 - QE PHE 40 far 0 51 0 - 7.0-10.8 QD PHE 41 - QE PHE 40 far 0 54 0 - 7.0-8.9 HE21 GLN 72 - QE PHE 99 far 0 87 0 - 7.5-10.0 H LEU 17 - QE PHE 99 far 0 98 0 - 9.0-11.9 HZ3 TRP 48 - QE PHE 40 far 0 82 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 5714 from cnoeabs.peaks (7.30, 6.93, 128.27 ppm; 4.22 A): 2 out of 6 assignments used, quality = 1.00: * QD PHE 99 + HZ PHE 99 OK 100 100 100 100 3.8-3.8 3.8=100 QE PHE 79 + HZ PHE 99 OK 73 99 75 98 4.0-6.3 4.4/9992=44...(13) QE PHE 104 - HZ PHE 99 far 5 96 5 - 5.6-7.8 H PHE 99 - HZ PHE 99 far 0 59 0 - 6.7-7.7 HE22 GLN 86 - HZ PHE 99 far 0 87 0 - 8.3-11.2 HE3 TRP 80 - HZ PHE 99 far 0 100 0 - 8.6-11.5 Violated in 0 structures by 0.00 A. Peak 5715 from cnoeabs.peaks (7.04, 6.93, 128.27 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * QE PHE 99 + HZ PHE 99 OK 100 100 100 100 2.2-2.2 2.2=100 HE22 GLN 72 - HZ PHE 99 far 0 96 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 5716 from cnoeabs.peaks (6.93, 6.93, 128.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 99 + HZ PHE 99 OK 100 100 - 100 Peak 5718 from cnoeabs.peaks (2.93, 7.17, 131.19 ppm; 6.00 A): 2 out of 2 assignments used, quality = 1.00: * HB2 PHE 104 + QD PHE 104 OK 99 99 100 100 2.3-2.8 2.5=100 HB3 PHE 104 + QD PHE 104 OK 99 99 100 100 2.3-2.7 2.5=100 Violated in 0 structures by 0.00 A. Peak 5719 from cnoeabs.peaks (2.94, 7.17, 131.19 ppm; 6.00 A): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 104 + QD PHE 104 OK 99 99 100 100 2.3-2.7 2.5=100 HB2 PHE 104 + QD PHE 104 OK 99 99 100 100 2.3-2.8 2.5=100 Violated in 0 structures by 0.00 A. Peak 5720 from cnoeabs.peaks (7.17, 7.17, 131.19 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QD PHE 104 + QD PHE 104 OK 99 99 - 100 Peak 5721 from cnoeabs.peaks (7.32, 7.17, 131.19 ppm; 3.80 A): 2 out of 3 assignments used, quality = 0.99: * QE PHE 104 + QD PHE 104 OK 99 99 100 100 2.2-2.2 2.2=100 QD PHE 99 + QD PHE 104 OK 21 95 25 89 3.9-6.3 10845/3.8=42, ~3803=17...(15) QE PHE 79 - QD PHE 104 far 0 98 0 - 6.9-10.7 Violated in 0 structures by 0.00 A. Peak 5722 from cnoeabs.peaks (6.86, 7.17, 131.19 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.99: * HZ PHE 104 + QD PHE 104 OK 99 99 100 100 3.8-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 5723 from cnoeabs.peaks (7.17, 7.32, 131.48 ppm; 3.98 A): 2 out of 5 assignments used, quality = 0.99: * QD PHE 104 + QE PHE 104 OK 98 98 100 100 2.2-2.2 2.2=100 HD1 TRP 16 + QE PHE 104 OK 22 90 45 54 3.0-9.9 3.9/8838=35...(8) HD1 TRP 16 - QE PHE 79 far 0 64 0 - 5.9-11.7 QD PHE 104 - QE PHE 79 far 0 73 0 - 6.9-10.7 HD21 ASN 85 - QE PHE 79 far 0 38 0 - 7.3-10.7 Violated in 0 structures by 0.00 A. Peak 5724 from cnoeabs.peaks (7.32, 7.32, 131.48 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: * QE PHE 104 + QE PHE 104 OK 98 98 - 100 QE PHE 79 + QE PHE 79 OK 70 70 - 100 Peak 5725 from cnoeabs.peaks (6.86, 7.32, 131.48 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.98: * HZ PHE 104 + QE PHE 104 OK 98 98 100 100 2.2-2.2 2.2=100 HZ PHE 104 - QE PHE 79 poor 17 73 55 43 4.5-8.9 10924/2.2=27...(5) Violated in 0 structures by 0.00 A. Peak 5726 from cnoeabs.peaks (7.17, 6.86, 128.16 ppm; 6.00 A): 2 out of 2 assignments used, quality = 0.98: * QD PHE 104 + HZ PHE 104 OK 97 97 100 100 3.8-3.8 3.8=100 HD1 TRP 16 + HZ PHE 104 OK 26 88 45 66 4.5-11.8 10927/10131=47...(4) Violated in 0 structures by 0.00 A. Peak 5727 from cnoeabs.peaks (7.32, 6.86, 128.16 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: * QE PHE 104 + HZ PHE 104 OK 96 96 100 100 2.2-2.2 2.2=100 QD PHE 99 + HZ PHE 104 OK 90 91 100 99 2.0-4.0 10845=80, 10168/10504=37...(16) QE PHE 79 - HZ PHE 104 far 9 94 10 - 4.5-8.9 HE3 TRP 80 - HZ PHE 104 far 0 91 0 - 8.8-13.8 Violated in 0 structures by 0.00 A. Peak 5728 from cnoeabs.peaks (6.86, 6.86, 128.16 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: * HZ PHE 104 + HZ PHE 104 OK 96 96 - 100 Peak 8616 from cnoeabs.peaks (9.74, 7.15, 127.26 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 16 + HD1 TRP 16 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 8634 from cnoeabs.peaks (9.51, 6.70, 125.35 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 48 + HD1 TRP 48 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 8635 from cnoeabs.peaks (3.39, 6.70, 125.35 ppm; 4.69 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TRP 48 + HD1 TRP 48 OK 100 100 100 100 2.6-3.9 3.9=100 HA ILE 77 - HD1 TRP 48 far 0 100 0 - 7.1-8.0 HB3 PHE 40 - HD1 TRP 48 far 0 100 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 8636 from cnoeabs.peaks (2.78, 6.70, 125.35 ppm; 4.99 A): 2 out of 2 assignments used, quality = 1.00: * HB2 TRP 48 + HD1 TRP 48 OK 100 100 100 100 2.7-3.9 3.9=100 HE3 LYS 52 + HD1 TRP 48 OK 22 92 30 82 5.9-8.9 9418/9329=40...(6) Violated in 0 structures by 0.00 A. Peak 8640 from cnoeabs.peaks (9.51, 7.32, 114.28 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 48 + HZ2 TRP 48 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 8641 from cnoeabs.peaks (10.44, 7.20, 127.30 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 60 + HD1 TRP 60 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 8645 from cnoeabs.peaks (3.57, 7.30, 120.80 ppm; 4.62 A): 2 out of 5 assignments used, quality = 1.00: * HB3 TRP 60 + HE3 TRP 60 OK 100 100 100 100 2.5-2.7 4.2=100 HA TRP 48 + HE3 TRP 48 OK 50 50 100 99 4.3-4.9 4.7=93, 3.6/9352=62...(8) HA THR 74 - HE3 TRP 48 far 0 38 0 - 6.4-7.7 HA ILE 67 - HE3 TRP 48 far 0 51 0 - 8.8-10.3 HA GLU 56 - HE3 TRP 60 far 0 84 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 8649 from cnoeabs.peaks (10.44, 7.46, 114.23 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 60 + HZ2 TRP 60 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 8652 from cnoeabs.peaks (3.78, 7.68, 119.97 ppm; 6.00 A): 3 out of 8 assignments used, quality = 1.00: * HB3 TRP 16 + HE3 TRP 16 OK 100 100 100 100 2.5-4.2 4.2=100 HA TRP 80 + HE3 TRP 16 OK 98 100 100 99 5.0-6.9 10008/4.3=89, ~10275=46...(8) HB2 PHE 79 + HE3 TRP 16 OK 25 98 30 86 7.1-11.0 11049/4.3=60, ~5534=30...(6) HA LYS 84 - HE3 TRP 16 far 4 82 5 - 7.3-11.8 HB3 SER 105 - HE3 TRP 16 far 3 69 5 - 7.4-10.9 HB2 SER 105 - HE3 TRP 16 far 0 71 0 - 7.6-12.0 HA ALA 73 - HE3 TRP 16 far 0 71 0 - 9.4-12.4 HA LYS 98 - HE3 TRP 16 far 0 71 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 8653 from cnoeabs.peaks (3.13, 7.68, 119.97 ppm; 6.00 A): 1 out of 3 assignments used, quality = 1.00: * HB2 TRP 16 + HE3 TRP 16 OK 100 100 100 100 2.7-4.2 4.2=100 HB3 PHE 99 - HE3 TRP 16 far 0 95 0 - 8.3-11.7 HB3 TRP 42 - HE3 TRP 16 far 0 71 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 8654 from cnoeabs.peaks (3.39, 7.27, 120.40 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TRP 48 + HE3 TRP 48 OK 100 100 100 100 2.4-4.2 4.2=100 HB3 PHE 40 - HE3 TRP 48 far 0 100 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 8655 from cnoeabs.peaks (2.78, 7.27, 120.40 ppm; 5.13 A): 2 out of 5 assignments used, quality = 1.00: * HB2 TRP 48 + HE3 TRP 48 OK 100 100 100 100 2.4-4.1 4.2=100 HE3 LYS 52 + HE3 TRP 48 OK 92 92 100 100 4.3-5.6 9444/2.5=86, ~9440=70...(16) HB2 PHE 10 - HE3 TRP 60 far 0 27 0 - 8.4-10.0 HD2 ARG 66 - HE3 TRP 60 far 0 48 0 - 8.5-11.6 HD2 ARG 66 - HE3 TRP 48 far 0 98 0 - 9.3-13.0 Violated in 0 structures by 0.00 A. Peak 8656 from cnoeabs.peaks (2.95, 7.30, 120.80 ppm; 5.94 A): 2 out of 2 assignments used, quality = 0.99: * HB2 TRP 60 + HE3 TRP 60 OK 98 98 100 100 4.1-4.2 4.2=100 HE2 LYS 52 + HE3 TRP 48 OK 51 51 100 100 3.3-4.5 9440/2.5=99, 9439/4.3=88...(16) Violated in 0 structures by 0.00 A. Peak 8683 from cnoeabs.peaks (0.82, 6.96, 120.16 ppm; 6.00 A): 2 out of 3 assignments used, quality = 0.96: QG2 VAL 6 + HD2 HIS 7 OK 82 98 100 84 5.3-7.5 8679/11223=41...(4) QG1 VAL 6 + HD2 HIS 7 OK 75 94 95 84 5.3-7.7 8679/11223=42...(4) QG2 ILE 11 - HD2 HIS 7 far 0 84 0 - 9.9-12.9 Violated in 2 structures by 0.00 A. Peak 8721 from cnoeabs.peaks (1.13, 7.04, 131.16 ppm; 5.84 A): 2 out of 7 assignments used, quality = 0.97: QD1 LEU 36 + QD PHE 10 OK 95 95 100 100 3.4-4.3 2.1/8238=100, 8241=93...(26) HG3 ARG 66 + QD PHE 10 OK 45 100 65 69 5.1-7.6 9713/11042=35...(11) QG2 THR 5 - QD PHE 10 far 5 100 5 - 5.8-12.5 HG LEU 51 - QD PHE 10 far 4 87 5 - 6.9-9.1 HB2 LEU 51 - QD PHE 10 far 4 76 5 - 7.0-10.2 HG2 LYS 13 - QD PHE 10 far 0 96 0 - 8.6-10.4 HG3 LYS 13 - QD PHE 10 far 0 96 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 8722 from cnoeabs.peaks (0.97, 7.04, 131.16 ppm; 4.16 A): 3 out of 4 assignments used, quality = 1.00: QG1 VAL 25 + QD PHE 10 OK 100 100 100 100 2.6-3.5 8154/2.5=84, 8968=83...(26) QG2 THR 37 + QD PHE 10 OK 68 85 95 84 4.8-5.7 8260/8241=44...(13) HG13 ILE 28 + QD PHE 10 OK 61 93 70 94 4.7-7.2 8707/6075=52...(12) HG3 LYS 52 - QD PHE 10 far 0 73 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 8723 from cnoeabs.peaks (0.87, 7.04, 131.16 ppm; 4.65 A): 2 out of 11 assignments used, quality = 0.99: QG1 VAL 69 + QD PHE 10 OK 89 89 100 100 3.2-3.9 8453/2.5=82, 9803/3.7=63...(24) QG2 VAL 25 + QD PHE 10 OK 87 87 100 100 3.4-4.9 2.1/8968=80, ~8154=63...(23) QG2 ILE 11 - QD PHE 10 poor 18 92 20 - 6.0-6.4 QD1 LEU 51 - QD PHE 10 poor 15 97 45 34 5.3-8.7 680/8968=16...(7) QG2 VAL 6 - QD PHE 10 poor 14 73 35 57 5.0-9.3 8673/8025=39...(6) QG1 VAL 6 - QD PHE 10 poor 11 82 30 43 5.8-9.1 8673/8025=19...(7) QD1 LEU 12 - QD PHE 10 far 0 86 0 - 7.2-7.9 QG1 VAL 103 - QD PHE 10 far 0 100 0 - 7.4-9.7 QG2 VAL 103 - QD PHE 10 far 0 85 0 - 7.4-8.3 QG2 ILE 67 - QD PHE 10 far 0 76 0 - 8.1-9.0 QG2 VAL 102 - QD PHE 10 far 0 75 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 8724 from cnoeabs.peaks (0.79, 7.04, 131.16 ppm; 4.44 A): 4 out of 8 assignments used, quality = 1.00: QD2 LEU 36 + QD PHE 10 OK 100 100 100 100 1.8-2.1 8238=100, 2.1/8241=90...(28) QG2 VAL 69 + QD PHE 10 OK 99 99 100 100 4.2-5.1 9806/2.5=72, ~8453=56...(22) QG2 ILE 28 + QD PHE 10 OK 66 99 75 89 5.7-6.5 4.0/9030=46...(9) HB3 LEU 55 + QD PHE 10 OK 44 92 55 87 4.5-6.4 ~11255=35, 3.1/10792=25...(14) QD1 ILE 11 - QD PHE 10 far 0 89 0 - 6.1-6.4 QD1 ILE 67 - QD PHE 10 far 0 97 0 - 7.3-8.7 QG1 VAL 29 - QD PHE 10 far 0 65 0 - 7.7-8.5 QD1 ILE 23 - QD PHE 10 far 0 69 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 8733 from cnoeabs.peaks (0.80, 7.25, 131.12 ppm; 4.49 A): 3 out of 7 assignments used, quality = 0.99: QD2 LEU 36 + QE PHE 10 OK 98 98 100 100 2.0-2.5 8238/2.2=92, ~8241=61...(26) HB3 LEU 55 + QE PHE 10 OK 40 72 60 92 4.3-6.4 3.1/11255=60, ~10792=17...(16) QG2 VAL 69 + QE PHE 10 OK 33 89 40 94 5.6-6.4 9806/4.4=45, 9793/2.2=42...(11) QG2 VAL 6 - QE PHE 10 poor 10 62 65 26 3.5-8.2 8673/8024=13...(4) QG2 ILE 28 - QE PHE 10 far 0 92 0 - 6.5-6.9 QD1 ILE 67 - QE PHE 10 far 0 100 0 - 7.4-8.9 QD1 ILE 11 - QE PHE 10 far 0 67 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 8839 from cnoeabs.peaks (0.93, 7.68, 119.97 ppm; 5.16 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 76 + HE3 TRP 16 OK 97 99 100 97 4.2-6.6 9915/2.5=83, ~10880=36...(12) QG1 VAL 14 + HE3 TRP 16 OK 94 96 100 98 2.2-4.9 8834/4.2=57, 2.1/8816=48...(13) HB2 LEU 15 - HE3 TRP 16 poor 17 87 20 - 6.0-8.9 QG2 VAL 103 - HE3 TRP 16 far 0 61 0 - 9.2-13.5 Violated in 0 structures by 0.00 A. Peak 8840 from cnoeabs.peaks (0.96, 7.45, 121.04 ppm; 5.76 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 14 + HZ3 TRP 16 OK 98 99 100 99 2.3-5.5 8839/2.5=52, 8832/6.4=46...(12) QG1 VAL 76 + HZ3 TRP 16 OK 96 96 100 100 2.7-5.9 9915=82, 8500/8884=72...(10) HB2 LEU 15 - HZ3 TRP 16 far 0 100 0 - 7.5-10.7 Violated in 0 structures by 0.00 A. Peak 9207 from cnoeabs.peaks (0.85, 6.35, 117.96 ppm; 5.35 A): 3 out of 10 assignments used, quality = 1.00: HG LEU 15 + QE TYR 39 OK 100 100 100 100 2.0-6.5 2.1/8104=93, 2.1/8101=82...(10) QD1 LEU 17 + QE TYR 39 OK 76 99 100 77 2.2-6.6 394/8104=35...(7) QD2 LEU 17 + QE TYR 39 OK 75 100 95 79 2.9-6.9 10210/8890=35...(6) QG1 VAL 103 - QE TYR 39 far 13 85 15 - 5.7-12.3 QD1 LEU 12 - QE TYR 39 far 5 100 5 - 6.8-9.9 QD1 LEU 109 - QE TYR 39 lone 0 100 25 2 4.3-16.8 QD1 LEU 51 - QE TYR 39 far 0 98 0 - 7.4-10.7 QG2 VAL 25 - QE TYR 39 far 0 100 0 - 7.5-11.2 QG2 ILE 11 - QE TYR 39 far 0 100 0 - 8.5-13.7 QG2 VAL 102 - QE TYR 39 far 0 99 0 - 8.7-13.0 Violated in 0 structures by 0.00 A. Peak 9208 from cnoeabs.peaks (0.11, 6.35, 117.96 ppm; 5.16 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 15 + QE TYR 39 OK 100 100 100 100 2.0-5.1 8101=99, 2.1/8104=90...(14) QB ALA 22 + QE TYR 39 OK 98 98 100 100 2.6-4.3 8134/2.2=97, 8890=97...(13) Violated in 0 structures by 0.00 A. Peak 9218 from cnoeabs.peaks (1.72, 7.12, 132.45 ppm; 4.79 A): 2 out of 4 assignments used, quality = 1.00: HG12 ILE 23 + QD PHE 40 OK 100 100 100 100 2.2-3.6 8902=100, 2.1/8904=88...(19) HB VAL 25 + QD PHE 40 OK 73 98 80 93 5.1-6.9 668/9220=23, ~10400=22...(20) HG LEU 55 - QD PHE 40 far 0 85 0 - 6.9-8.6 HB3 LEU 36 - QD PHE 40 far 0 80 0 - 8.3-10.8 Violated in 0 structures by 0.00 A. Peak 9219 from cnoeabs.peaks (1.09, 7.12, 132.45 ppm; 4.29 A): 2 out of 3 assignments used, quality = 0.97: HG LEU 51 + QD PHE 40 OK 86 90 95 100 3.0-5.9 2.1/9220=69...(30) HB2 LEU 51 + QD PHE 40 OK 82 97 85 100 2.3-5.9 3.1/9220=57...(35) HB VAL 14 - QD PHE 40 far 0 71 0 - 9.3-10.9 Violated in 1 structures by 0.01 A. Peak 9220 from cnoeabs.peaks (0.86, 7.12, 132.45 ppm; 3.72 A): 2 out of 10 assignments used, quality = 0.99: QD1 LEU 51 + QD PHE 40 OK 99 100 100 99 1.9-4.9 2.1/10759=48...(28) QD1 LEU 12 + QD PHE 40 OK 23 99 35 66 4.4-5.9 9210/6488=15...(14) QG2 VAL 25 - QD PHE 40 poor 20 99 20 - 4.8-7.0 QD1 LEU 17 - QD PHE 40 far 0 91 0 - 7.1-9.1 QG1 VAL 69 - QD PHE 40 far 0 65 0 - 8.1-9.1 QG2 VAL 103 - QD PHE 40 far 0 59 0 - 8.3-11.8 QD2 LEU 17 - QD PHE 40 far 0 97 0 - 8.4-10.9 HG LEU 15 - QD PHE 40 far 0 96 0 - 8.8-10.8 QG1 VAL 103 - QD PHE 40 far 0 96 0 - 9.0-11.5 QG2 VAL 102 - QD PHE 40 far 0 94 0 - 9.3-10.6 Violated in 5 structures by 0.13 A. Peak 9224 from cnoeabs.peaks (4.24, 7.12, 132.45 ppm; 4.39 A): 2 out of 3 assignments used, quality = 1.00: HA ALA 47 + QD PHE 40 OK 96 96 100 100 2.1-3.8 2.1/9289=78, 9223/2.5=67...(22) HA ALA 24 + QD PHE 40 OK 95 99 100 96 2.4-4.2 8973/6488=49, 8966=44...(18) HA SER 38 - QD PHE 40 far 0 100 0 - 6.0-7.2 Violated in 0 structures by 0.00 A. Peak 9227 from cnoeabs.peaks (9.30, 6.90, 131.10 ppm; 5.57 A): 2 out of 2 assignments used, quality = 1.00: H TRP 42 + QD PHE 41 OK 100 100 100 100 2.3-4.3 4.6=100 H PHE 41 + QD PHE 41 OK 100 100 100 100 2.2-4.2 4.5=100 Violated in 0 structures by 0.00 A. Peak 9230 from cnoeabs.peaks (0.82, 6.90, 131.10 ppm; 5.45 A): 3 out of 7 assignments used, quality = 1.00: QD1 LEU 17 + QD PHE 41 OK 97 97 100 100 1.9-3.9 11146/2.2=95, ~11145=59...(18) QD2 LEU 17 + QD PHE 41 OK 90 90 100 100 3.5-6.2 ~11146=75, ~11145=59...(16) HG LEU 15 + QD PHE 41 OK 25 93 30 89 5.8-9.1 2.1/9231=34, ~8102=31...(9) QG2 ILE 23 - QD PHE 41 poor 16 93 25 68 6.6-8.0 8911/8891=54...(4) QD1 LEU 51 - QD PHE 41 far 0 67 0 - 7.6-11.2 QD1 LEU 12 - QD PHE 41 far 0 86 0 - 9.0-10.3 QD1 LEU 109 - QD PHE 41 far 0 93 0 - 9.1-20.1 Violated in 0 structures by 0.00 A. Peak 9231 from cnoeabs.peaks (0.13, 6.90, 131.10 ppm; 5.06 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 22 + QD PHE 41 OK 99 99 100 100 2.0-3.7 11151/2.2=96...(15) QD1 LEU 15 + QD PHE 41 OK 66 95 75 93 4.5-8.1 8821/3.8=67, 8102/2.2=37...(11) Violated in 0 structures by 0.00 A. Peak 9295 from cnoeabs.peaks (3.56, 6.70, 125.35 ppm; 4.29 A): 2 out of 4 assignments used, quality = 1.00: HA THR 74 + HD1 TRP 48 OK 98 98 100 100 3.2-4.2 9914=98, 8498/8478=65...(16) HA TRP 48 + HD1 TRP 48 OK 86 87 100 99 2.7-3.4 9298=83, 9319/8506=48...(12) HA ILE 67 - HD1 TRP 48 far 0 100 0 - 7.8-9.0 HA VAL 76 - HD1 TRP 48 far 0 63 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 9296 from cnoeabs.peaks (3.44, 7.27, 120.40 ppm; 4.76 A): 1 out of 3 assignments used, quality = 0.98: HA GLN 49 + HE3 TRP 48 OK 98 98 100 100 2.3-3.6 8316=98, 9354/2.5=74...(9) HA LEU 51 - HE3 TRP 48 far 0 84 0 - 7.8-9.3 HA ARG 66 - HE3 TRP 60 far 0 47 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 9304 from cnoeabs.peaks (8.40, 6.70, 125.35 ppm; 5.46 A): 2 out of 4 assignments used, quality = 1.00: H TRP 48 + HD1 TRP 48 OK 99 99 100 100 4.5-4.9 5.6=95, 3.0/9298=85...(8) H ALA 73 + HD1 TRP 48 OK 88 88 100 100 4.2-5.0 2.9/8478=98, 9894=88...(13) H ASP 53 - HD1 TRP 48 far 0 93 0 - 8.6-9.6 H LEU 55 - HD1 TRP 48 far 0 59 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 9305 from cnoeabs.peaks (8.49, 6.70, 125.35 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.94: H THR 74 + HD1 TRP 48 OK 94 94 100 100 3.0-3.9 9307/2.6=94, 9913=92...(9) H ASN 78 - HD1 TRP 48 far 0 59 0 - 7.0-7.9 Violated in 0 structures by 0.00 A. Peak 9323 from cnoeabs.peaks (1.52, 6.70, 125.35 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 73 + HD1 TRP 48 OK 100 100 100 100 1.8-2.2 8478=99, 9345/2.6=61...(16) HB3 LEU 51 - HD1 TRP 48 poor 18 61 30 - 4.4-6.4 HG LEU 12 - HD1 TRP 48 far 0 100 0 - 6.7-7.9 Violated in 0 structures by 0.00 A. Peak 9324 from cnoeabs.peaks (0.58, 6.70, 125.35 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 77 + HD1 TRP 48 OK 100 100 100 100 2.4-3.5 8506=100, 8509/3.9=57...(12) Violated in 0 structures by 0.00 A. Peak 9325 from cnoeabs.peaks (0.76, 6.70, 125.35 ppm; 4.70 A): 3 out of 3 assignments used, quality = 1.00: QD1 ILE 23 + HD1 TRP 48 OK 100 100 100 100 2.7-3.9 8746=100, 8057/8478=66...(14) QG2 VAL 69 + HD1 TRP 48 OK 87 94 95 97 4.9-6.2 8449/8478=75...(7) HG2 LYS 52 + HD1 TRP 48 OK 28 73 55 70 5.1-8.5 9413/9329=33...(9) Violated in 0 structures by 0.00 A. Peak 9327 from cnoeabs.peaks (2.26, 7.27, 120.40 ppm; 6.00 A): 2 out of 2 assignments used, quality = 1.00: HB3 GLN 49 + HE3 TRP 48 OK 99 99 100 100 3.1-5.0 9359=99, 3.0/8316=99...(5) HG2 GLN 49 + HE3 TRP 48 OK 59 59 100 100 2.3-6.1 4.0/8316=91, 2.9/9359=91...(4) Violated in 0 structures by 0.00 A. Peak 9329 from cnoeabs.peaks (-0.13, 6.70, 125.35 ppm; 5.01 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 70 + HD1 TRP 48 OK 100 100 100 100 3.1-4.1 9350/2.6=95...(22) Violated in 0 structures by 0.00 A. Peak 9330 from cnoeabs.peaks (0.42, 7.32, 114.28 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 70 + HZ2 TRP 48 OK 100 100 100 100 2.9-4.4 10480=100, 2.1/9840=82...(21) QD1 LEU 55 - HZ2 TRP 48 far 0 99 0 - 6.8-8.1 Violated in 0 structures by 0.00 A. Peak 9331 from cnoeabs.peaks (0.40, 7.07, 124.04 ppm; 5.06 A): 1 out of 2 assignments used, quality = 0.91: QD1 LEU 70 + HH2 TRP 48 OK 91 91 100 100 3.4-5.1 10480/2.5=84...(17) QD1 LEU 55 - HH2 TRP 48 far 0 77 0 - 7.5-9.4 Violated in 1 structures by 0.00 A. Peak 9332 from cnoeabs.peaks (1.60, 7.32, 114.28 ppm; 4.38 A): 1 out of 5 assignments used, quality = 1.00: HB2 LEU 70 + HZ2 TRP 48 OK 100 100 100 100 2.0-3.4 9834=100, 9344/2.8=78...(22) HG13 ILE 67 - HZ2 TRP 48 far 0 100 0 - 7.4-8.7 HB2 ARG 66 - HZ2 TRP 48 far 0 97 0 - 8.4-10.7 HG13 ILE 77 - HZ2 TRP 48 far 0 77 0 - 9.1-10.6 HB2 LEU 55 - HZ2 TRP 48 far 0 100 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 9333 from cnoeabs.peaks (1.17, 7.07, 124.04 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.99: HD3 LYS 52 + HH2 TRP 48 OK 99 99 100 100 3.1-5.1 9434=99, 1.8/9429=91...(22) HG3 ARG 66 - HH2 TRP 48 far 0 69 0 - 7.1-11.9 Violated in 8 structures by 0.11 A. Peak 9334 from cnoeabs.peaks (2.80, 7.07, 124.04 ppm; 5.35 A): 2 out of 3 assignments used, quality = 1.00: HE3 LYS 52 + HH2 TRP 48 OK 100 100 100 100 2.7-5.4 1.8/9439=100...(23) HB2 TRP 48 + HH2 TRP 48 OK 65 96 75 91 6.2-7.2 5.3/9310=57, 7.3=39...(7) HD2 ARG 66 - HH2 TRP 48 far 0 100 0 - 7.7-11.1 Violated in 0 structures by 0.00 A. Peak 9335 from cnoeabs.peaks (2.95, 7.07, 124.04 ppm; 5.15 A): 1 out of 2 assignments used, quality = 1.00: HE2 LYS 52 + HH2 TRP 48 OK 100 100 100 100 2.3-3.8 9439=100, 9440/2.4=93...(24) HB2 ASN 71 - HH2 TRP 48 far 0 100 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 9337 from cnoeabs.peaks (1.16, 6.94, 121.94 ppm; 5.27 A): 1 out of 2 assignments used, quality = 1.00: HD3 LYS 52 + HZ3 TRP 48 OK 100 100 100 100 2.6-4.4 1.8/9430=99, 9434/2.4=93...(27) HG3 ARG 66 - HZ3 TRP 48 far 0 77 0 - 8.5-13.4 Violated in 0 structures by 0.00 A. Peak 9338 from cnoeabs.peaks (-0.14, 7.32, 114.28 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 70 + HZ2 TRP 48 OK 99 99 100 100 3.3-4.1 9840=98, 2.1/10480=93...(24) Violated in 0 structures by 0.00 A. Peak 9578 from cnoeabs.peaks (7.00, 7.20, 127.30 ppm; 5.48 A): 2 out of 3 assignments used, quality = 1.00: H LYS 58 + HD1 TRP 60 OK 99 99 100 100 5.8-6.3 9545/9603=67...(13) H ILE 61 + HD1 TRP 60 OK 81 81 100 100 4.3-4.9 3.6/1873=84, 4.6/6783=79...(17) H ALA 57 - HD1 TRP 60 far 0 90 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 9579 from cnoeabs.peaks (6.89, 7.20, 127.30 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.99: H TRP 60 + HD1 TRP 60 OK 99 99 100 100 2.6-2.9 6783=99, 3.0/1873=62...(13) Violated in 0 structures by 0.00 A. Peak 9587 from cnoeabs.peaks (1.15, 7.26, 125.17 ppm; 4.44 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 36 + HH2 TRP 60 OK 100 100 100 100 1.9-2.8 8239/2.5=94, 2.1/9609=64...(28) QG2 THR 5 - HH2 TRP 60 far 0 92 0 - 6.5-14.2 HG3 ARG 66 - HH2 TRP 60 far 0 90 0 - 7.8-11.8 Violated in 0 structures by 0.00 A. Peak 9588 from cnoeabs.peaks (1.63, 7.46, 114.23 ppm; 4.64 A): 1 out of 4 assignments used, quality = 1.00: HD2 LYS 58 + HZ2 TRP 60 OK 100 100 100 100 2.1-5.2 9572=100, 10871/8239=88...(23) HB2 LEU 55 - HZ2 TRP 60 far 5 91 5 - 6.0-9.4 HB2 ARG 66 - HZ2 TRP 60 far 0 65 0 - 8.4-10.4 HB ILE 28 - HZ2 TRP 60 far 0 100 0 - 9.4-10.9 Violated in 4 structures by 0.06 A. Peak 9589 from cnoeabs.peaks (3.54, 7.22, 122.45 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.71: HB3 TRP 60 + HZ3 TRP 60 OK 71 71 100 100 4.9-5.0 ~1884=86, 6.4=82...(10) HA GLU 56 - HZ3 TRP 60 far 0 100 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 9603 from cnoeabs.peaks (0.09, 7.20, 127.30 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.98: QD1 ILE 61 + HD1 TRP 60 OK 98 98 100 100 4.0-5.4 9601/2.6=99...(19) Violated in 0 structures by 0.00 A. Peak 9605 from cnoeabs.peaks (1.36, 7.46, 114.23 ppm; 5.47 A): 1 out of 1 assignment used, quality = 1.00: HD3 LYS 58 + HZ2 TRP 60 OK 100 100 100 100 2.1-5.1 9574=100, 1.8/9572=99...(24) Violated in 0 structures by 0.00 A. Peak 9606 from cnoeabs.peaks (1.16, 7.46, 114.23 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 36 + HZ2 TRP 60 OK 100 100 100 100 1.8-3.0 8239=99, 9598/2.8=60...(19) QG2 THR 5 - HZ2 TRP 60 far 0 91 0 - 7.9-15.4 HG3 ARG 66 - HZ2 TRP 60 far 0 88 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 9607 from cnoeabs.peaks (0.79, 7.46, 114.23 ppm; 5.15 A): 1 out of 6 assignments used, quality = 1.00: QD2 LEU 36 + HZ2 TRP 60 OK 100 100 100 100 3.3-4.9 2.1/8239=99, 9609/2.5=78...(20) HB3 LEU 55 - HZ2 TRP 60 far 0 90 0 - 7.3-9.2 QG1 VAL 29 - HZ2 TRP 60 far 0 59 0 - 7.4-9.0 QG2 VAL 69 - HZ2 TRP 60 far 0 98 0 - 8.8-9.9 QD1 ILE 11 - HZ2 TRP 60 far 0 85 0 - 9.0-11.2 QG2 ILE 28 - HZ2 TRP 60 far 0 99 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 9608 from cnoeabs.peaks (0.08, 7.46, 114.23 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.95: QD1 ILE 61 + HZ2 TRP 60 OK 95 95 100 100 2.5-3.1 9601/2.8=97...(19) Violated in 0 structures by 0.00 A. Peak 9609 from cnoeabs.peaks (0.79, 7.26, 125.17 ppm; 4.88 A): 1 out of 6 assignments used, quality = 1.00: QD2 LEU 36 + HH2 TRP 60 OK 100 100 100 100 2.5-4.1 2.1/9587=86, 9607/2.5=74...(33) QG1 VAL 29 - HH2 TRP 60 far 0 68 0 - 6.4-7.8 HB3 LEU 55 - HH2 TRP 60 far 0 94 0 - 7.0-8.9 QG2 ILE 28 - HH2 TRP 60 far 0 100 0 - 7.5-8.6 QD1 ILE 11 - HH2 TRP 60 far 0 91 0 - 7.6-9.3 QG2 VAL 69 - HH2 TRP 60 far 0 99 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 9610 from cnoeabs.peaks (0.08, 7.26, 125.17 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.95: QD1 ILE 61 + HH2 TRP 60 OK 95 95 100 100 2.4-3.2 8251/9587=92...(25) Violated in 0 structures by 0.00 A. Peak 9611 from cnoeabs.peaks (1.13, 7.22, 122.45 ppm; 6.00 A): 1 out of 3 assignments used, quality = 0.85: QD1 LEU 36 + HZ3 TRP 60 OK 85 85 100 100 3.6-4.9 8239/4.3=81, ~9609=72...(23) QG2 THR 5 - HZ3 TRP 60 far 5 99 5 - 4.5-12.3 HG3 ARG 66 - HZ3 TRP 60 far 5 99 5 - 7.4-11.3 Violated in 0 structures by 0.00 A. Peak 10156 from cnoeabs.peaks (3.10, 7.30, 132.56 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.92: * HB3 PHE 99 + QD PHE 99 OK 92 92 100 100 2.5-2.7 2.7=100 HB2 TRP 16 - QD PHE 99 far 0 65 0 - 7.3-11.0 HB3 ASN 71 - QD PHE 99 far 0 98 0 - 7.6-10.2 Violated in 0 structures by 0.00 A. Peak 10157 from cnoeabs.peaks (3.02, 7.30, 132.56 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 99 + QD PHE 99 OK 100 100 100 100 2.3-2.3 2.7=100 HB3 ASN 68 - QD PHE 99 far 0 92 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 10161 from cnoeabs.peaks (0.85, 7.30, 132.56 ppm; 4.05 A): 2 out of 8 assignments used, quality = 1.00: HD2 LYS 98 + QD PHE 99 OK 97 98 100 99 2.2-5.5 3.5/10731=46...(24) QG2 VAL 102 + QD PHE 99 OK 95 95 100 100 2.1-3.4 10216/2.7=72...(26) QD1 LEU 12 - QD PHE 99 far 0 99 0 - 7.2-7.8 QG2 ILE 11 - QD PHE 99 far 0 100 0 - 7.3-8.9 QG1 VAL 103 - QD PHE 99 far 0 95 0 - 7.4-8.8 QG1 VAL 69 - QD PHE 99 far 0 63 0 - 8.7-10.1 QG2 VAL 25 - QD PHE 99 far 0 99 0 - 9.3-12.1 QD1 LEU 51 - QD PHE 99 far 0 100 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 10162 from cnoeabs.peaks (1.14, 7.30, 132.56 ppm; 4.36 A): 3 out of 4 assignments used, quality = 0.99: HB2 LYS 98 + QD PHE 99 OK 94 99 95 100 2.8-6.0 1.8/10731=72...(27) HD3 LYS 98 + QD PHE 99 OK 86 86 100 100 3.2-5.6 3.5/10731=53...(27) HB VAL 14 + QD PHE 99 OK 32 96 40 83 5.0-6.7 2.1/8817=37...(7) HG2 LYS 13 - QD PHE 99 far 0 98 0 - 9.9-11.4 Violated in 3 structures by 0.01 A. Peak 10168 from cnoeabs.peaks (0.30, 7.30, 132.56 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 76 + QD PHE 99 OK 100 100 100 100 2.5-3.2 2393/9921=56...(29) QG1 VAL 21 - QD PHE 99 far 0 98 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 10264 from cnoeabs.peaks (7.15, 7.15, 127.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 16 + HD1 TRP 16 OK 100 100 - 100 Peak 10265 from cnoeabs.peaks (9.76, 7.48, 115.73 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.94: * HE1 TRP 16 + HZ2 TRP 16 OK 94 94 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 10266 from cnoeabs.peaks (11.12, 7.51, 114.90 ppm; 5.11 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 42 + HZ2 TRP 42 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 10271 from cnoeabs.peaks (9.20, 6.81, 114.23 ppm; 4.55 A): 1 out of 2 assignments used, quality = 1.00: * HE1 TRP 80 + HZ2 TRP 80 OK 100 100 100 100 2.8-2.8 2.8=100 H TRP 16 - HZ2 TRP 80 far 0 83 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 10282 from cnoeabs.peaks (8.18, 7.04, 131.16 ppm; 5.45 A): 1 out of 4 assignments used, quality = 1.00: H PHE 10 + QD PHE 10 OK 100 100 100 100 2.5-2.8 4.5=100 H LEU 70 - QD PHE 10 far 0 100 0 - 7.2-7.9 H VAL 29 - QD PHE 10 far 0 93 0 - 7.7-8.3 H VAL 6 - QD PHE 10 far 0 67 0 - 8.3-12.0 Violated in 0 structures by 0.00 A. Peak 10284 from cnoeabs.peaks (5.02, 7.04, 131.16 ppm; 5.41 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 27 + QD PHE 10 OK 100 100 100 100 2.6-3.6 9015=100, 8045/3.7=88...(21) HA PRO 35 - QD PHE 10 far 0 87 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 10295 from cnoeabs.peaks (1.32, 7.48, 115.73 ppm; 5.86 A): 2 out of 4 assignments used, quality = 0.87: HG LEU 83 + HZ2 TRP 16 OK 81 81 100 100 4.2-5.8 2.1/10588=100, ~11199=83...(11) HG3 LYS 88 + HZ2 TRP 16 OK 28 100 30 95 5.6-10.6 10075/10588=94...(3) QB ALA 93 - HZ2 TRP 16 far 5 98 5 - 3.9-12.1 HB3 LYS 98 - HZ2 TRP 16 lone 1 96 70 2 5.0-10.0 Violated in 0 structures by 0.00 A. Peak 10296 from cnoeabs.peaks (3.77, 7.36, 124.14 ppm; 4.87 A): 2 out of 3 assignments used, quality = 1.00: HA TRP 80 + HH2 TRP 16 OK 100 100 100 100 2.2-3.2 10008=99, 2.9/11037=77...(14) HB2 PHE 79 + HH2 TRP 16 OK 75 85 90 98 3.5-6.9 4.7/11037=55...(14) HB3 TRP 16 - HH2 TRP 16 far 5 97 5 - 6.3-7.3 Violated in 0 structures by 0.00 A. Peak 10297 from cnoeabs.peaks (0.63, 7.36, 124.14 ppm; 4.67 A): 2 out of 3 assignments used, quality = 0.83: QD1 LEU 83 + HH2 TRP 16 OK 77 77 100 100 1.9-3.7 2.1/11199=94, 11198=77...(14) QD1 ILE 90 + HH2 TRP 16 OK 24 79 45 69 2.9-11.9 10686/2.5=61...(4) QD2 LEU 12 - HH2 TRP 16 far 0 100 0 - 7.3-9.8 Violated in 0 structures by 0.00 A. Peak 10395 from cnoeabs.peaks (4.59, 7.06, 130.20 ppm; 4.31 A): 1 out of 3 assignments used, quality = 0.99: HB THR 37 + QE PHE 40 OK 99 100 100 99 2.7-3.9 2.1/10400=49...(19) HA ASN 71 - QE PHE 99 far 0 86 0 - 8.0-10.2 HA PHE 41 - QE PHE 40 far 0 81 0 - 8.0-8.2 Violated in 0 structures by 0.00 A. Peak 10396 from cnoeabs.peaks (3.46, 7.06, 130.20 ppm; 4.16 A): 3 out of 6 assignments used, quality = 1.00: HA LEU 51 + QE PHE 40 OK 100 100 100 100 1.9-3.1 8325=47, 8325/2.2=42...(26) HB2 SER 38 + QE PHE 40 OK 87 88 100 99 3.2-4.5 1.8/8272=75, 8271=48...(13) HA ALA 95 + QE PHE 99 OK 30 86 45 78 5.0-12.7 ~10856=37...(7) HB3 TRP 80 - QE PHE 99 poor 7 87 25 32 5.0-7.5 3.0/10886=7...(8) HA GLN 49 - QE PHE 40 far 0 99 0 - 7.0-8.4 HA ARG 66 - QE PHE 40 far 0 99 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 10397 from cnoeabs.peaks (2.34, 7.06, 130.20 ppm; 4.48 A): 2 out of 7 assignments used, quality = 1.00: HG2 GLU 54 + QE PHE 40 OK 100 100 100 100 2.7-3.5 10764/2.2=64...(19) HG2 GLU 75 + QE PHE 99 OK 38 56 75 92 4.2-6.3 1.8/9945=44, 9946=27...(13) HB2 GLU 101 - QE PHE 99 far 4 82 5 - 5.2-10.1 HB2 PRO 100 - QE PHE 99 far 0 62 0 - 7.4-9.1 HB2 GLN 81 - QE PHE 99 far 0 80 0 - 8.3-10.8 HB2 ASP 26 - QE PHE 40 far 0 93 0 - 8.8-11.1 HB3 ASP 26 - QE PHE 40 far 0 97 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 10398 from cnoeabs.peaks (2.26, 7.06, 130.20 ppm; 4.13 A): 3 out of 15 assignments used, quality = 1.00: HG3 GLU 54 + QE PHE 40 OK 100 100 100 100 3.6-4.6 10765/2.2=54, 8337=49...(19) HB2 GLU 75 + QE PHE 99 OK 84 88 100 96 2.1-3.9 3.0/9945=30, 2301=29...(17) HB3 GLU 75 + QE PHE 99 OK 84 87 100 96 2.1-4.3 3.0/9945=30, 2301=29...(17) HG3 GLU 101 - QE PHE 99 poor 14 78 50 35 3.1-8.9 10729/2.2=10, ~10194=9...(5) HB3 GLN 72 - QE PHE 99 poor 12 83 30 48 4.4-7.3 3.0/2278=22...(5) HG2 GLU 101 - QE PHE 99 far 4 79 5 - 4.8-9.5 HG2 GLN 72 - QE PHE 99 far 0 62 0 - 6.4-8.3 HB3 GLN 49 - QE PHE 40 far 0 97 0 - 7.7-9.3 HG2 GLN 49 - QE PHE 40 far 0 69 0 - 8.4-10.6 HG3 GLU 94 - QE PHE 99 far 0 85 0 - 8.4-12.9 HG2 GLN 89 - QE PHE 99 far 0 79 0 - 8.5-15.4 HG3 GLN 89 - QE PHE 99 far 0 66 0 - 8.5-16.6 HG2 GLN 96 - QE PHE 99 far 0 89 0 - 8.9-11.9 HB2 GLN 86 - QE PHE 99 far 0 89 0 - 10.0-12.8 HG2 GLN 72 - QE PHE 40 far 0 77 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 10399 from cnoeabs.peaks (1.10, 7.06, 130.20 ppm; 4.57 A): 3 out of 4 assignments used, quality = 1.00: HB2 LEU 51 + QE PHE 40 OK 100 100 100 100 2.0-5.2 10417/2.2=49, ~10759=39...(26) HG LEU 51 + QE PHE 40 OK 100 100 100 100 1.9-5.4 ~10759=49, ~9220=48...(26) HD3 LYS 98 + QE PHE 99 OK 86 86 100 99 2.7-5.4 10148/2.2=38, ~10731=36...(29) HB VAL 14 - QE PHE 99 far 4 79 5 - 4.6-8.2 Violated in 0 structures by 0.00 A. Peak 10400 from cnoeabs.peaks (1.00, 7.06, 130.20 ppm; 3.96 A): 3 out of 4 assignments used, quality = 1.00: QG2 THR 37 + QE PHE 40 OK 100 100 100 100 3.0-4.0 2.1/10395=62, 8265=51...(29) HB3 GLN 50 + QE PHE 40 OK 68 75 100 91 2.8-4.4 ~10752=37, 1.8/9385=28...(12) QG1 VAL 25 + QE PHE 40 OK 41 87 55 86 4.1-6.3 1073/10395=17...(20) QG2 THR 74 - QE PHE 99 far 0 50 0 - 6.6-7.8 Violated in 0 structures by 0.00 A. Peak 10402 from cnoeabs.peaks (0.85, 7.06, 130.20 ppm; 3.67 A): 4 out of 15 assignments used, quality = 1.00: QD1 LEU 51 + QE PHE 40 OK 99 100 100 100 1.9-3.5 9220/2.2=53, 8157=45...(32) QG2 VAL 102 + QE PHE 99 OK 82 85 100 96 3.1-4.7 8844/2.2=40...(21) HD2 LYS 98 + QE PHE 99 OK 68 80 90 95 3.2-6.2 10161/2.2=29, ~10731=21...(26) QG2 VAL 25 + QE PHE 40 OK 61 100 70 87 3.8-6.0 2.1/10400=21, 8156=17...(23) QD1 LEU 12 - QE PHE 40 far 15 100 15 - 4.6-6.3 QD1 LEU 12 - QE PHE 99 far 0 88 0 - 7.4-8.5 QG1 VAL 103 - QE PHE 99 far 0 76 0 - 8.3-10.5 QG2 ILE 11 - QE PHE 99 far 0 89 0 - 8.5-10.5 QD1 LEU 17 - QE PHE 40 far 0 97 0 - 8.7-10.7 QG1 VAL 103 - QE PHE 40 far 0 91 0 - 8.8-11.3 QG2 VAL 25 - QE PHE 99 far 0 89 0 - 9.5-13.0 QG2 ILE 11 - QE PHE 40 far 0 100 0 - 9.6-11.4 QG2 VAL 102 - QE PHE 40 far 0 98 0 - 9.7-11.6 QD2 LEU 17 - QE PHE 40 far 0 100 0 - 9.8-12.2 QD1 LEU 109 - QE PHE 40 far 0 99 0 - 9.9-20.6 Violated in 0 structures by 0.00 A. Peak 10405 from cnoeabs.peaks (9.32, 6.96, 131.04 ppm; 6.00 A): 2 out of 2 assignments used, quality = 1.00: H PHE 41 + QE PHE 41 OK 97 97 100 100 3.8-6.2 6503/2.2=97, 6502/4.4=85...(5) H TRP 42 + QE PHE 41 OK 87 90 100 97 3.5-6.4 9236/11151=74...(4) Violated in 0 structures by 0.00 A. Peak 10406 from cnoeabs.peaks (2.46, 6.96, 131.04 ppm; 5.27 A): 1 out of 2 assignments used, quality = 0.84: HB3 ASN 20 + QE PHE 41 OK 84 97 100 87 2.3-6.6 8113/2.2=61, ~8112=52...(5) HG2 GLN 19 - QE PHE 41 far 3 65 5 - 6.7-12.2 Violated in 5 structures by 0.22 A. Peak 10407 from cnoeabs.peaks (0.83, 6.96, 131.04 ppm; 4.73 A): 3 out of 7 assignments used, quality = 1.00: QD1 LEU 17 + QE PHE 41 OK 99 99 100 100 1.9-3.9 10938/2.2=60, 11146=59...(21) QD2 LEU 17 + QE PHE 41 OK 96 96 100 100 1.9-4.8 2.1/11146=52...(20) HG LEU 15 + QE PHE 41 OK 28 97 30 97 4.5-10.2 ~8821=56, ~8824=53...(12) QG2 ILE 23 - QE PHE 41 far 0 85 0 - 7.3-8.7 QD1 LEU 109 - QE PHE 41 far 0 97 0 - 7.5-19.0 QD1 LEU 51 - QE PHE 41 far 0 78 0 - 8.4-12.4 QD1 LEU 12 - QE PHE 41 far 0 94 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 10408 from cnoeabs.peaks (0.12, 6.96, 131.04 ppm; 5.09 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 22 + QE PHE 41 OK 99 99 100 100 2.6-4.6 11151=96, 8135/2.2=78...(17) QD1 LEU 15 + QE PHE 41 OK 85 100 85 100 3.3-7.8 8821/2.2=91, ~8824=61...(15) Violated in 0 structures by 0.00 A. Peak 10409 from cnoeabs.peaks (5.14, 7.34, 121.96 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.97: HA ASP 46 + HZ3 TRP 42 OK 97 97 100 100 3.2-5.2 9262/2.5=96, 9265=65...(7) HA ASN 20 - HZ3 TRP 42 far 0 65 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 10410 from cnoeabs.peaks (5.14, 8.16, 120.29 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.98: HA ASP 46 + HE3 TRP 42 OK 98 98 100 100 2.0-3.4 9262=99, 6561/9263=96...(9) HA ASN 20 - HE3 TRP 42 far 0 71 0 - 8.0-9.7 Violated in 0 structures by 0.00 A. Peak 10506 from cnoeabs.peaks (2.17, 7.30, 131.10 ppm; 5.84 A): 3 out of 10 assignments used, quality = 0.93: HB VAL 102 + QE PHE 104 OK 77 77 100 100 2.1-2.7 ~10829=78, ~10828=69...(17) HG3 GLN 96 + QE PHE 104 OK 51 60 85 100 3.4-9.8 10965=67, 10964/2.2=65...(12) HG12 ILE 90 + QE PHE 79 OK 37 73 50 100 4.2-11.7 2.1/10685=100, 9484=56...(7) HB3 GLU 94 - QE PHE 79 poor 17 95 40 44 5.3-12.1 3562/10685=28, 9484=13...(4) HB3 GLU 94 - QE PHE 104 lone 11 83 75 18 6.0-8.1 1631/8521=11...(3) HG12 ILE 90 - QE PHE 104 poor 8 61 45 30 5.0-11.2 2.1/10509=14, 9484=9...(4) HG2 GLU 94 - QE PHE 79 far 5 91 5 - 6.5-12.2 HG2 GLU 94 - QE PHE 104 far 4 78 5 - 5.5-9.4 HB VAL 102 - QE PHE 79 far 0 90 0 - 8.0-9.7 HG3 GLN 96 - QE PHE 79 far 0 71 0 - 8.4-13.9 Violated in 0 structures by 0.00 A. Peak 10507 from cnoeabs.peaks (0.93, 7.30, 131.10 ppm; 5.47 A): 5 out of 9 assignments used, quality = 1.00: QG1 VAL 76 + QE PHE 104 OK 87 87 100 100 3.7-4.6 9918/2.2=96, ~10504=76...(15) QG1 VAL 76 + QE PHE 79 OK 86 98 90 98 4.5-7.9 ~9920=58, ~11256=54...(11) QG1 VAL 14 + QE PHE 104 OK 80 81 100 100 2.0-4.9 11227/2.2=68, ~8818=63...(18) QG2 VAL 103 + QE PHE 104 OK 54 58 100 93 5.5-6.9 ~10729=53, 10244/5.6=31...(10) QG1 VAL 14 + QE PHE 79 OK 26 93 50 56 5.2-8.8 10836/2.2=30, ~8816=21...(5) HB2 LEU 15 - QE PHE 104 far 0 68 0 - 7.1-10.2 QG2 THR 74 - QE PHE 79 far 0 71 0 - 9.1-10.5 QG1 VAL 69 - QE PHE 104 far 0 52 0 - 9.2-10.6 QG2 THR 74 - QE PHE 104 far 0 60 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 10508 from cnoeabs.peaks (0.85, 7.30, 131.10 ppm; 4.87 A): 3 out of 14 assignments used, quality = 1.00: HD2 LYS 98 + QE PHE 79 OK 91 94 100 97 3.9-5.6 1.8/10148=55, ~10700=35...(16) QG2 VAL 102 + QE PHE 104 OK 88 88 100 100 3.5-4.2 10829/2.2=84...(18) QG1 VAL 103 + QE PHE 104 OK 66 77 95 90 5.5-6.5 ~10729=42, 10233/5.6=29...(12) HD2 LYS 98 - QE PHE 104 far 8 82 10 - 5.8-8.0 QD1 LEU 12 - QE PHE 104 far 5 91 5 - 6.2-7.9 QG2 ILE 11 - QE PHE 104 far 0 91 0 - 6.9-7.9 QG2 VAL 102 - QE PHE 79 far 0 99 0 - 7.0-8.4 HG LEU 15 - QE PHE 104 far 0 90 0 - 7.5-10.5 QD2 LEU 17 - QE PHE 104 far 0 90 0 - 8.0-11.5 QD1 LEU 17 - QE PHE 104 far 0 86 0 - 8.3-11.7 QG2 VAL 25 - QE PHE 104 far 0 91 0 - 8.4-11.4 HB2 LYS 84 - QE PHE 79 far 0 98 0 - 8.6-11.1 QD1 LEU 109 - QE PHE 104 far 0 90 0 - 9.4-15.0 QD1 LEU 51 - QE PHE 104 far 0 90 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 10509 from cnoeabs.peaks (0.65, 7.30, 131.10 ppm; 4.79 A): 3 out of 5 assignments used, quality = 0.88: QD2 LEU 12 + QE PHE 104 OK 65 81 100 80 4.2-5.9 8504/10502=40...(7) QD1 ILE 90 + QE PHE 79 OK 58 97 60 99 2.0-10.3 10685=97, 2.1/9484=47...(8) QD1 ILE 90 + QE PHE 104 OK 21 86 50 49 3.8-9.2 8522/8521=26...(4) QD2 LEU 12 - QE PHE 79 far 0 93 0 - 8.4-10.0 QD1 ILE 28 - QE PHE 104 far 0 54 0 - 9.6-11.5 Violated in 10 structures by 0.22 A. Peak 10510 from cnoeabs.peaks (0.57, 7.30, 131.10 ppm; 6.00 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 83 + QE PHE 79 OK 99 99 100 100 2.1-3.5 10839/2.2=83...(19) QD1 LEU 83 + QE PHE 79 OK 75 75 100 100 2.0-4.3 ~10839=72, 2.1/10593=52...(18) QD1 LEU 83 - QE PHE 104 lone 4 63 95 7 4.6-7.6 10586/5673=3, 10569/8898=1 QD1 ILE 77 - QE PHE 104 far 4 85 5 - 7.2-9.7 QD2 LEU 83 - QE PHE 104 lone 1 90 35 3 6.2-9.4 QD1 ILE 77 - QE PHE 79 far 0 96 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 10511 from cnoeabs.peaks (-0.03, 7.30, 131.10 ppm; 5.58 A): 2 out of 4 assignments used, quality = 0.98: QB ALA 95 + QE PHE 79 OK 89 100 90 99 2.0-9.9 10124/10685=88...(7) QB ALA 95 + QE PHE 104 OK 86 91 95 99 1.9-7.9 10131/2.2=93...(8) HB VAL 21 - QE PHE 79 far 0 99 0 - 7.6-11.2 HB VAL 21 - QE PHE 104 far 0 89 0 - 7.6-11.3 Violated in 1 structures by 0.10 A. Peak 10512 from cnoeabs.peaks (5.10, 6.81, 114.23 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.99: HA ASN 20 + HZ2 TRP 80 OK 99 99 100 100 2.0-4.2 3.0/8114=92...(11) HA ASP 46 - HZ2 TRP 80 far 0 77 0 - 9.8-14.2 Violated in 0 structures by 0.00 A. Peak 10513 from cnoeabs.peaks (4.49, 6.81, 114.23 ppm; 5.16 A): 1 out of 2 assignments used, quality = 0.78: HA GLN 19 + HZ2 TRP 80 OK 78 100 95 82 3.3-6.7 3.6/8114=79...(3) HA GLN 89 - HZ2 TRP 80 far 0 99 0 - 8.0-14.7 Violated in 9 structures by 0.50 A. Peak 10515 from cnoeabs.peaks (3.87, 6.87, 124.11 ppm; 5.77 A): 2 out of 2 assignments used, quality = 1.00: HD3 PRO 43 + HH2 TRP 80 OK 100 100 100 100 3.9-6.7 11129=100, 1.8/9247=90...(10) HA GLN 81 + HH2 TRP 80 OK 90 100 100 90 4.4-5.5 10661/2.4=64...(6) Violated in 0 structures by 0.00 A. Peak 10517 from cnoeabs.peaks (2.72, 6.81, 114.23 ppm; 5.79 A): 2 out of 4 assignments used, quality = 0.92: HE2 LYS 84 + HZ2 TRP 80 OK 89 89 100 100 2.0-6.6 1.8/11007=88...(7) HB3 ASP 18 + HZ2 TRP 80 OK 25 85 40 74 5.6-10.1 ~10514=65, 8862/8114=24 HB2 ASP 18 - HZ2 TRP 80 poor 16 80 20 - 6.1-11.2 HB2 ASP 82 - HZ2 TRP 80 far 0 59 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 10704 from cnoeabs.peaks (3.50, 6.93, 128.27 ppm; 5.37 A): 1 out of 3 assignments used, quality = 0.96: HA VAL 76 + HZ PHE 99 OK 96 96 100 100 2.0-4.0 9922/2.2=94...(16) HB3 TRP 80 - HZ PHE 99 far 11 73 15 - 4.7-9.3 HA ALA 95 - HZ PHE 99 far 0 75 0 - 7.2-15.2 Violated in 0 structures by 0.00 A. Peak 10705 from cnoeabs.peaks (0.93, 6.93, 128.27 ppm; 6.00 A): 2 out of 4 assignments used, quality = 0.99: QG1 VAL 76 + HZ PHE 99 OK 99 99 100 100 2.1-5.4 2.1/10984=100, 10985=96...(19) QG1 VAL 14 + HZ PHE 99 OK 45 95 65 73 4.6-8.2 10917/3.8=37...(5) QG2 THR 74 - HZ PHE 99 poor 8 75 45 23 6.9-8.6 9912/10781=9...(4) QG2 VAL 103 - HZ PHE 99 far 0 65 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 10709 from cnoeabs.peaks (0.81, 7.15, 127.26 ppm; 6.00 A): 0 out of 8 assignments used, quality = 0.00: HG LEU 15 - HD1 TRP 16 poor 17 69 25 - 6.5-9.9 QD2 LEU 17 - HD1 TRP 16 poor 10 65 65 24 5.7-8.3 8845/5.4=22 QG2 ILE 23 - HD1 TRP 16 far 5 100 5 - 7.3-10.4 QD1 LEU 17 - HD1 TRP 16 far 4 79 5 - 7.2-9.2 QG2 ILE 90 - HD1 TRP 16 lone 2 84 80 2 2.3-8.9 QD1 LEU 109 - HD1 TRP 16 far 0 69 0 - 7.6-17.4 QG2 VAL 102 - HD1 TRP 16 far 0 73 0 - 8.3-12.2 QD1 LEU 12 - HD1 TRP 16 far 0 59 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 10710 from cnoeabs.peaks (11.11, 6.83, 127.11 ppm; 5.93 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 42 + HD1 TRP 42 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 10711 from cnoeabs.peaks (7.29, 6.83, 127.11 ppm; 5.85 A): 3 out of 4 assignments used, quality = 0.94: HH2 TRP 42 + HD1 TRP 42 OK 74 94 100 79 6.6-6.6 6.6=69, 10989/10717=20 HE3 TRP 80 + HD1 TRP 42 OK 69 100 70 99 4.7-8.3 2.5/10712=83, ~10777=57...(10) H ASN 20 + HD1 TRP 42 OK 29 95 90 34 5.8-7.5 8875/10714=14...(5) HE22 GLN 81 - HD1 TRP 42 far 9 59 15 - 6.6-12.5 Violated in 3 structures by 0.01 A. Peak 10712 from cnoeabs.peaks (7.22, 6.83, 127.11 ppm; 5.49 A): 1 out of 1 assignment used, quality = 0.63: HZ3 TRP 80 + HD1 TRP 42 OK 63 100 65 98 4.2-8.5 10777/2.6=74...(10) Violated in 11 structures by 0.88 A. Peak 10713 from cnoeabs.peaks (3.52, 6.83, 127.11 ppm; 5.30 A): 2 out of 4 assignments used, quality = 0.98: HD2 PRO 43 + HD1 TRP 42 OK 88 99 100 88 3.1-4.8 11130=55, 1.8/8563=50...(5) HA PRO 43 + HD1 TRP 42 OK 82 100 100 82 3.9-4.5 11283/5.1=42...(7) HA THR 74 - HD1 TRP 42 far 0 85 0 - 8.8-11.5 HA VAL 76 - HD1 TRP 42 far 0 100 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 10714 from cnoeabs.peaks (0.30, 6.83, 127.11 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.99: QG1 VAL 21 + HD1 TRP 42 OK 99 99 100 100 1.8-2.6 10860/2.6=85, ~10861=56...(14) QG2 VAL 76 - HD1 TRP 42 far 0 100 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 10715 from cnoeabs.peaks (3.16, 8.16, 120.29 ppm; 6.00 A): 3 out of 3 assignments used, quality = 1.00: HB3 ASP 46 + HE3 TRP 42 OK 99 99 100 100 3.1-6.2 3.0/9262=97, 4.6/9263=83...(9) HB2 TRP 42 + HE3 TRP 42 OK 98 98 100 100 2.4-2.5 4.2=100 HB3 TRP 42 + HE3 TRP 42 OK 98 98 100 100 3.6-3.9 4.2=100 Violated in 0 structures by 0.00 A. Peak 10716 from cnoeabs.peaks (1.45, 8.16, 120.29 ppm; 5.82 A): 4 out of 5 assignments used, quality = 1.00: QB ALA 45 + HE3 TRP 42 OK 93 95 100 99 5.4-6.6 8298/9262=73...(9) QB ALA 47 + HE3 TRP 42 OK 87 87 100 100 3.2-4.8 2.9/9263=97, 9282=87...(11) HG2 PRO 43 + HE3 TRP 42 OK 52 79 100 65 5.8-6.9 3.8/11283=58, 10780/4.7=16 HB ILE 77 + HE3 TRP 42 OK 45 99 50 91 6.9-7.6 3.2/9968=82...(3) HB3 LEU 51 - HE3 TRP 42 far 0 71 0 - 8.5-12.2 Violated in 0 structures by 0.00 A. Peak 10717 from cnoeabs.peaks (-0.32, 6.83, 127.11 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.99: QG2 ILE 77 + HD1 TRP 42 OK 99 99 100 100 3.3-5.7 9967=77, 10790/2.6=75...(10) Violated in 0 structures by 0.00 A. Peak 10718 from cnoeabs.peaks (7.88, 8.16, 120.29 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.93: H ALA 47 + HE3 TRP 42 OK 93 93 100 100 2.3-4.0 2.9/9282=95, 9263=93...(10) Violated in 0 structures by 0.00 A. Peak 10723 from cnoeabs.peaks (11.13, 7.22, 121.83 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.83: HE1 TRP 42 + HZ3 TRP 80 OK 83 98 85 100 2.2-7.7 10777=98, 2.6/10712=84...(11) Violated in 6 structures by 0.34 A. Peak 10725 from cnoeabs.peaks (3.52, 6.87, 124.11 ppm; 6.00 A): 2 out of 2 assignments used, quality = 0.98: HD2 PRO 43 + HH2 TRP 80 OK 97 97 100 100 3.5-6.7 1.8/11129=100, 9247=95...(10) HA PRO 43 + HH2 TRP 80 OK 35 100 35 99 6.5-9.7 3.6/11129=89...(6) Violated in 2 structures by 0.04 A. Peak 10726 from cnoeabs.peaks (5.10, 6.87, 124.11 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.97: HA ASN 20 + HH2 TRP 80 OK 97 97 100 100 2.2-4.7 10512/2.5=91...(11) Violated in 0 structures by 0.00 A. Peak 10727 from cnoeabs.peaks (1.97, 7.04, 131.16 ppm; 5.55 A): 3 out of 8 assignments used, quality = 1.00: HB2 GLN 27 + QD PHE 10 OK 100 100 100 100 3.0-4.0 3.0/9015=95...(26) HB VAL 69 + QD PHE 10 OK 100 100 100 100 5.5-6.5 ~8453=79, ~8718=78...(21) HB3 GLN 27 + QD PHE 10 OK 100 100 100 100 3.4-5.4 3.0/9015=95...(25) HB2 GLU 54 - QD PHE 10 poor 16 95 25 67 6.8-8.3 8340/8968=27...(9) HB VAL 6 - QD PHE 10 far 0 90 0 - 7.8-11.5 HB3 GLU 101 - QD PHE 10 far 0 83 0 - 8.7-11.6 HB3 LEU 70 - QD PHE 10 far 0 86 0 - 8.8-10.0 HB3 GLU 63 - QD PHE 10 far 0 76 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 10728 from cnoeabs.peaks (2.44, 7.04, 131.16 ppm; 5.57 A): 1 out of 1 assignment used, quality = 0.95: HB2 ASP 65 + QD PHE 10 OK 95 96 100 99 2.6-3.5 3.0/10466=76, 8423=47...(13) Violated in 0 structures by 0.00 A. Peak 10729 from cnoeabs.peaks (2.27, 7.30, 132.56 ppm; 4.50 A): 5 out of 10 assignments used, quality = 1.00: HB2 GLU 75 + QD PHE 99 OK 93 100 95 98 3.8-6.1 ~9945=34, 10499/2.2=33...(21) HB3 GLU 75 + QD PHE 99 OK 93 100 95 98 3.5-6.3 ~9945=34, 10499/2.2=33...(20) HB3 GLN 72 + QD PHE 99 OK 66 99 90 74 3.7-6.3 9863/8844=24...(12) HG2 GLU 101 + QD PHE 99 OK 59 97 95 64 4.1-7.5 4.9/10182=20...(11) HG3 GLU 101 + QD PHE 99 OK 57 96 95 62 2.6-7.2 4.9/10182=20...(8) HG2 GLN 72 - QD PHE 99 far 13 85 15 - 5.7-7.2 HG2 GLN 96 - QD PHE 99 far 0 100 0 - 6.9-9.7 HG3 GLU 94 - QD PHE 99 far 0 95 0 - 7.8-11.3 HG3 GLN 89 - QD PHE 99 far 0 71 0 - 9.5-16.3 HG2 GLN 89 - QD PHE 99 far 0 87 0 - 9.6-15.2 Violated in 0 structures by 0.00 A. Peak 10730 from cnoeabs.peaks (2.21, 7.30, 132.56 ppm; 4.86 A): 1 out of 5 assignments used, quality = 0.85: HB VAL 102 + QD PHE 99 OK 85 85 100 100 3.3-4.4 ~10216=62, 10163/2.7=59...(20) HG3 GLN 96 - QD PHE 99 far 0 96 0 - 7.6-10.3 HG3 GLU 94 - QD PHE 99 far 0 59 0 - 7.8-11.3 HG3 GLN 89 - QD PHE 99 far 0 89 0 - 9.5-16.3 HG2 GLN 89 - QD PHE 99 far 0 73 0 - 9.6-15.2 Violated in 0 structures by 0.00 A. Peak 10731 from cnoeabs.peaks (1.29, 7.30, 132.56 ppm; 4.60 A): 1 out of 4 assignments used, quality = 0.95: HB3 LYS 98 + QD PHE 99 OK 95 96 100 100 2.8-4.5 3.0/10915=51, 10145=38...(26) QB ALA 93 - QD PHE 99 far 5 94 5 - 3.9-10.5 HG3 LYS 88 - QD PHE 99 far 0 83 0 - 9.6-12.7 HB2 LYS 13 - QD PHE 99 far 0 97 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 10732 from cnoeabs.peaks (3.49, 7.30, 132.56 ppm; 5.10 A): 2 out of 3 assignments used, quality = 0.97: HA ALA 95 + QD PHE 99 OK 91 98 95 99 3.9-10.8 2.1/10856=81...(8) HA VAL 76 + QD PHE 99 OK 69 69 100 100 3.6-4.7 3.2/10168=81, 9921=67...(20) HB3 TRP 80 - QD PHE 99 far 5 97 5 - 6.3-8.5 Violated in 0 structures by 0.00 A. Peak 10733 from cnoeabs.peaks (3.63, 7.30, 132.56 ppm; 4.75 A): 2 out of 3 assignments used, quality = 1.00: HD3 PRO 100 + QD PHE 99 OK 99 99 100 100 2.0-4.9 4.5=100 HB3 PHE 79 + QD PHE 99 OK 69 69 100 100 4.4-6.1 2.4/10846=86, ~10841=50...(13) HA2 GLY 97 - QD PHE 99 far 0 71 0 - 6.6-7.7 Violated in 0 structures by 0.00 A. Peak 10734 from cnoeabs.peaks (3.81, 7.30, 132.56 ppm; 5.18 A): 3 out of 4 assignments used, quality = 1.00: HA LYS 98 + QD PHE 99 OK 99 100 100 99 4.8-6.1 3.0/10731=77...(11) HB2 PHE 79 + QD PHE 99 OK 87 87 100 100 4.6-5.6 2.4/10846=93...(17) HA ALA 73 + QD PHE 99 OK 37 100 40 94 6.4-7.4 9903/10168=72...(10) HB3 TRP 16 - QD PHE 99 far 0 69 0 - 7.2-10.3 Violated in 0 structures by 0.00 A. Peak 10735 from cnoeabs.peaks (0.84, 6.61, 133.02 ppm; 5.71 A): 5 out of 11 assignments used, quality = 1.00: HG LEU 15 + QD TYR 39 OK 100 100 100 100 2.5-5.3 2.1/8822=93, 2.1/8825=87...(14) QD2 LEU 17 + QD TYR 39 OK 87 100 100 87 4.1-6.9 10210/8134=44...(6) QD1 LEU 17 + QD TYR 39 OK 84 100 100 84 2.4-5.9 8126/8134=34...(7) QG2 ILE 23 + QD TYR 39 OK 65 69 100 94 5.3-6.5 3.2/10773=67...(5) QD1 LEU 51 + QD TYR 39 OK 30 92 55 60 6.0-9.0 9210/6483=30...(5) QD1 LEU 12 - QD TYR 39 far 15 99 15 - 6.5-8.2 QD1 LEU 109 - QD TYR 39 lone 0 100 25 2 6.1-16.5 QG2 VAL 25 - QD TYR 39 far 0 99 0 - 7.3-9.4 QG1 VAL 103 - QD TYR 39 far 0 69 0 - 7.3-10.7 QG2 VAL 102 - QD TYR 39 far 0 100 0 - 9.2-11.4 QG2 ILE 11 - QD TYR 39 far 0 97 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 10736 from cnoeabs.peaks (0.13, 6.61, 133.02 ppm; 4.36 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 22 + QD TYR 39 OK 100 100 100 100 1.9-3.1 8134=100, 8129/2.5=86...(15) QD1 LEU 15 + QD TYR 39 OK 99 99 100 100 2.3-5.2 8822=74, 8101/2.2=56...(17) Violated in 0 structures by 0.00 A. Peak 10737 from cnoeabs.peaks (0.20, 6.61, 133.02 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 24 + QD TYR 39 OK 99 99 100 100 2.3-4.5 8147=99, 8146/3.7=83...(12) QG1 VAL 102 - QD TYR 39 far 0 89 0 - 7.1-9.3 Violated in 0 structures by 0.00 A. Peak 10738 from cnoeabs.peaks (0.44, 6.35, 117.96 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 15 + QE TYR 39 OK 100 100 100 100 2.2-5.2 8104=99, 2.1/8101=94...(13) QD2 LEU 51 - QE TYR 39 far 0 65 0 - 8.0-10.4 Violated in 0 structures by 0.00 A. Peak 10739 from cnoeabs.peaks (1.60, 6.35, 117.96 ppm; 6.00 A): 1 out of 6 assignments used, quality = 0.23: HB3 LYS 13 + QE TYR 39 OK 23 100 25 93 3.3-9.6 8941/8963=57...(5) HG3 ARG 44 - QE TYR 39 far 12 80 15 - 7.4-12.9 HB2 ARG 44 - QE TYR 39 far 9 89 10 - 6.6-13.8 HG2 ARG 44 - QE TYR 39 far 8 84 10 - 6.6-13.7 HB ILE 11 - QE TYR 39 far 0 73 0 - 8.3-14.3 HB2 GLN 50 - QE TYR 39 far 0 84 0 - 9.1-12.3 Violated in 15 structures by 1.98 A. Peak 10740 from cnoeabs.peaks (4.51, 6.61, 133.02 ppm; 5.74 A): 1 out of 2 assignments used, quality = 0.98: HA TYR 39 + QD TYR 39 OK 98 98 100 100 2.4-3.7 3.7=100 HA SER 107 - QD TYR 39 far 0 75 0 - 8.9-13.4 Violated in 0 structures by 0.00 A. Peak 10741 from cnoeabs.peaks (4.23, 6.61, 133.02 ppm; 6.00 A): 2 out of 5 assignments used, quality = 0.98: HA SER 38 + QD TYR 39 OK 87 98 100 88 3.2-4.9 1084/4.5=86, 656/8147=12 HA ALA 24 + QD TYR 39 OK 86 86 100 100 4.6-6.3 2.1/8147=98, ~8972=72...(11) HA LEU 109 - QD TYR 39 far 7 75 10 - 4.9-18.6 HA ALA 47 - QD TYR 39 far 5 100 5 - 7.4-8.7 HA3 GLY 106 - QD TYR 39 far 0 100 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 10742 from cnoeabs.peaks (7.72, 6.61, 133.02 ppm; 6.00 A): 1 out of 3 assignments used, quality = 1.00: H TYR 39 + QD TYR 39 OK 100 100 100 100 1.8-3.8 4.5=100 HE3 TRP 16 - QD TYR 39 far 0 65 0 - 8.2-10.7 H LEU 51 - QD TYR 39 far 0 90 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 10743 from cnoeabs.peaks (8.90, 6.61, 133.02 ppm; 6.00 A): 2 out of 3 assignments used, quality = 1.00: H LEU 15 + QD TYR 39 OK 98 98 100 100 3.5-5.1 8887/8134=95...(8) H ALA 24 + QD TYR 39 OK 95 95 100 100 4.7-6.8 2.9/8147=93, 8963/2.2=85...(10) H SER 105 - QD TYR 39 poor 14 57 25 - 6.4-8.6 Violated in 0 structures by 0.00 A. Peak 10744 from cnoeabs.peaks (9.07, 6.61, 133.02 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: H PHE 40 + QD TYR 39 OK 100 100 100 100 3.3-4.4 4.6=100 Violated in 0 structures by 0.00 A. Peak 10745 from cnoeabs.peaks (8.89, 6.35, 117.96 ppm; 5.67 A): 1 out of 4 assignments used, quality = 0.99: H LEU 15 + QE TYR 39 OK 99 99 100 100 3.4-6.9 8887/8890=76...(11) H LYS 13 - QE TYR 39 poor 18 71 25 - 5.5-10.6 H ALA 24 - QE TYR 39 poor 17 69 25 - 5.1-9.0 H SER 105 - QE TYR 39 poor 14 89 25 64 4.2-10.2 10255/8104=31...(6) Violated in 15 structures by 0.64 A. Peak 10746 from cnoeabs.peaks (0.92, 6.35, 117.96 ppm; 5.66 A): 1 out of 5 assignments used, quality = 0.65: HB2 LEU 15 + QE TYR 39 OK 65 65 100 100 2.0-5.1 3.1/8104=87, 3.1/8101=78...(13) QG1 VAL 14 - QE TYR 39 poor 15 82 25 73 5.0-8.3 4.2/10745=52...(6) QG2 VAL 103 - QE TYR 39 far 8 84 10 - 6.0-12.7 QG1 VAL 76 - QE TYR 39 far 0 92 0 - 7.5-10.8 QG1 VAL 69 - QE TYR 39 far 0 79 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 10747 from cnoeabs.peaks (0.18, 6.35, 117.96 ppm; 5.82 A): 1 out of 1 assignment used, quality = 0.96: QB ALA 24 + QE TYR 39 OK 96 96 100 100 2.9-6.2 8972=95, 8147/2.2=94...(12) Violated in 14 structures by 0.11 A. Peak 10748 from cnoeabs.peaks (7.68, 7.12, 132.45 ppm; 6.00 A): 2 out of 2 assignments used, quality = 0.99: H LEU 51 + QD PHE 40 OK 96 96 100 100 3.4-4.6 6629/10759=80...(28) H TYR 39 + QD PHE 40 OK 74 75 100 100 3.8-5.9 3.0/10771=87...(8) Violated in 0 structures by 0.00 A. Peak 10749 from cnoeabs.peaks (9.07, 7.12, 132.45 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: H PHE 40 + QD PHE 40 OK 100 100 100 100 2.4-3.6 6488=100, 6486/2.5=80...(16) Violated in 0 structures by 0.00 A. Peak 10750 from cnoeabs.peaks (9.30, 7.12, 132.45 ppm; 6.00 A): 2 out of 3 assignments used, quality = 1.00: H PHE 41 + QD PHE 40 OK 100 100 100 100 3.4-4.3 4.6=100 H TRP 42 + QD PHE 40 OK 73 100 75 97 7.2-7.5 4.6/6497=78...(6) H LEU 36 - QD PHE 40 far 0 82 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 10752 from cnoeabs.peaks (1.61, 7.12, 132.45 ppm; 4.85 A): 1 out of 7 assignments used, quality = 0.97: HB2 GLN 50 + QD PHE 40 OK 97 97 100 100 3.0-4.1 4.5/9389=56, 4.5/9390=52...(15) HG2 ARG 44 - QD PHE 40 far 0 59 0 - 6.8-10.7 HB2 ARG 44 - QD PHE 40 far 0 99 0 - 7.1-9.1 HB3 LYS 13 - QD PHE 40 far 0 98 0 - 7.4-9.4 HG13 ILE 77 - QD PHE 40 far 0 59 0 - 7.7-8.9 HB2 LEU 55 - QD PHE 40 far 0 99 0 - 9.0-11.0 HB2 LEU 70 - QD PHE 40 far 0 100 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 10753 from cnoeabs.peaks (1.43, 7.12, 132.45 ppm; 4.19 A): 2 out of 7 assignments used, quality = 1.00: QB ALA 47 + QD PHE 40 OK 100 100 100 100 2.5-3.8 9289=100, 8307/2.5=78...(27) QB ALA 45 + QD PHE 40 OK 50 63 100 79 3.9-5.0 8296/9389=34...(10) HB3 LYS 52 - QD PHE 40 far 0 65 0 - 8.0-8.8 HB2 LEU 36 - QD PHE 40 far 0 82 0 - 8.4-10.7 HG LEU 70 - QD PHE 40 far 0 100 0 - 8.5-10.7 QB ALA 57 - QD PHE 40 far 0 99 0 - 8.7-9.7 HB ILE 77 - QD PHE 40 far 0 77 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 10754 from cnoeabs.peaks (1.02, 7.12, 132.45 ppm; 4.30 A): 2 out of 2 assignments used, quality = 1.00: HB3 GLN 50 + QD PHE 40 OK 99 100 100 100 2.5-3.7 1.8/10752=63...(16) QG2 THR 37 + QD PHE 40 OK 75 82 95 96 4.9-5.8 ~10395=47, ~10395=45...(18) Violated in 0 structures by 0.00 A. Peak 10755 from cnoeabs.peaks (0.77, 7.12, 132.45 ppm; 4.70 A): 2 out of 7 assignments used, quality = 0.99: QD1 ILE 23 + QD PHE 40 OK 95 95 100 100 2.9-4.1 8904=95, 2.1/8902=80...(22) QG2 ILE 23 + QD PHE 40 OK 71 71 100 100 4.9-6.0 3.3/8904=71, 3.2/8902=67...(14) QG2 VAL 69 - QD PHE 40 far 0 99 0 - 6.4-7.5 HG2 LYS 52 - QD PHE 40 far 0 88 0 - 7.1-8.5 QD2 LEU 36 - QD PHE 40 far 0 91 0 - 7.5-8.6 HB3 LEU 55 - QD PHE 40 far 0 100 0 - 9.6-10.9 QD2 LEU 109 - QD PHE 40 far 0 95 0 - 9.9-21.4 Violated in 0 structures by 0.00 A. Peak 10756 from cnoeabs.peaks (3.47, 7.12, 132.45 ppm; 4.26 A): 2 out of 3 assignments used, quality = 1.00: HA LEU 51 + QD PHE 40 OK 99 100 100 99 3.2-5.1 1475/10759=48...(23) HB2 SER 38 + QD PHE 40 OK 89 97 100 92 4.6-5.3 ~8272=51, 8271/2.2=42...(11) HA GLN 49 - QD PHE 40 far 0 92 0 - 7.1-7.9 Violated in 6 structures by 0.03 A. Peak 10757 from cnoeabs.peaks (3.68, 7.12, 132.45 ppm; 5.12 A): 2 out of 3 assignments used, quality = 0.98: HA GLN 50 + QD PHE 40 OK 93 93 100 100 4.9-5.8 3.0/10752=73...(12) HB3 SER 38 + QD PHE 40 OK 68 91 75 99 6.0-6.9 8272/2.2=84...(12) HA LEU 55 - QD PHE 40 far 0 82 0 - 9.1-10.6 Violated in 13 structures by 0.07 A. Peak 10758 from cnoeabs.peaks (3.69, 7.06, 130.20 ppm; 5.32 A): 3 out of 7 assignments used, quality = 1.00: HB3 SER 38 + QE PHE 40 OK 99 99 100 100 4.9-6.1 8272=99, 1090/10881=61...(11) HA GLN 50 + QE PHE 40 OK 98 100 100 99 4.3-5.8 ~10752=53, 10757/2.2=45...(12) HB3 PHE 79 + QE PHE 99 OK 70 70 100 100 2.3-4.0 9992/2.2=80...(20) HA LEU 55 - QE PHE 40 far 0 96 0 - 7.3-8.6 HA GLN 96 - QE PHE 99 far 0 88 0 - 7.3-10.8 HA2 GLY 97 - QE PHE 99 far 0 69 0 - 8.4-9.6 HA LEU 83 - QE PHE 99 far 0 88 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 10759 from cnoeabs.peaks (0.47, 7.12, 132.45 ppm; 4.61 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 51 + QD PHE 40 OK 100 100 100 100 3.7-4.5 2.1/9220=75, 8326/2.2=45...(33) QG2 VAL 14 - QD PHE 40 far 0 82 0 - 6.5-7.8 HG12 ILE 77 - QD PHE 40 far 0 85 0 - 7.3-8.8 QD2 LEU 15 - QD PHE 40 far 0 69 0 - 7.6-9.9 HB2 LYS 52 - QD PHE 40 far 0 100 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 10760 from cnoeabs.peaks (4.59, 7.09, 128.43 ppm; 5.47 A): 1 out of 1 assignment used, quality = 1.00: HB THR 37 + HZ PHE 40 OK 100 100 100 100 2.0-3.8 10395/2.2=96...(16) Violated in 0 structures by 0.00 A. Peak 10762 from cnoeabs.peaks (4.24, 7.06, 130.20 ppm; 6.00 A): 4 out of 5 assignments used, quality = 1.00: HA SER 38 + QE PHE 40 OK 100 100 100 100 5.2-6.5 1091/8272=95...(12) HA ALA 24 + QE PHE 40 OK 98 99 100 98 2.8-4.9 8966/2.2=55, 8973/6.5=50...(16) HA ALA 47 + QE PHE 40 OK 96 96 100 100 4.2-5.5 ~9289=83, 9223/4.4=75...(13) HA VAL 102 + QE PHE 99 OK 35 89 40 100 6.4-8.2 ~10730=65, ~10162=53...(14) HB THR 74 - QE PHE 99 poor 13 80 35 45 7.1-8.6 9929/9946=27...(4) Violated in 0 structures by 0.00 A. Peak 10763 from cnoeabs.peaks (3.47, 7.09, 128.43 ppm; 5.94 A): 2 out of 3 assignments used, quality = 1.00: HA LEU 51 + HZ PHE 40 OK 100 100 100 100 2.6-4.6 1449/10766=64, 8325=50...(26) HB2 SER 38 + HZ PHE 40 OK 91 91 100 100 4.1-5.8 ~8272=85, 9181/10760=54...(12) HA GLN 49 - HZ PHE 40 far 0 98 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 10764 from cnoeabs.peaks (2.35, 7.09, 128.43 ppm; 4.76 A): 1 out of 4 assignments used, quality = 1.00: HG2 GLU 54 + HZ PHE 40 OK 100 100 100 100 1.9-2.4 1.8/10765=78...(25) HG2 GLU 56 - HZ PHE 40 far 0 70 0 - 9.4-11.7 HB2 PHE 41 - HZ PHE 40 far 0 71 0 - 9.5-11.7 HB2 ASP 26 - HZ PHE 40 far 0 77 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 10765 from cnoeabs.peaks (2.26, 7.09, 128.43 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLU 54 + HZ PHE 40 OK 100 100 100 100 2.7-3.9 1.8/10764=81...(22) HB3 GLN 49 - HZ PHE 40 far 0 100 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 10766 from cnoeabs.peaks (2.14, 7.09, 128.43 ppm; 5.51 A): 1 out of 2 assignments used, quality = 1.00: HB3 GLU 54 + HZ PHE 40 OK 100 100 100 100 3.3-4.5 1649/10765=82...(26) HG2 GLU 110 - HZ PHE 40 far 0 79 0 - 9.1-31.3 Violated in 0 structures by 0.00 A. Peak 10767 from cnoeabs.peaks (1.00, 7.09, 128.43 ppm; 5.14 A): 3 out of 3 assignments used, quality = 1.00: QG2 THR 37 + HZ PHE 40 OK 100 100 100 100 2.3-4.4 2.1/10760=70...(21) HB3 GLN 50 + HZ PHE 40 OK 72 75 100 96 3.6-5.4 1.8/9385=45, ~9385=34...(12) QG1 VAL 25 + HZ PHE 40 OK 57 87 70 94 4.1-7.6 10400/2.2=33...(19) Violated in 0 structures by 0.00 A. Peak 10768 from cnoeabs.peaks (0.85, 7.09, 128.43 ppm; 5.24 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 51 + HZ PHE 40 OK 98 99 100 100 3.8-5.3 9220/3.8=64...(29) QG2 VAL 25 + HZ PHE 40 OK 61 100 65 93 5.0-7.3 2.1/10893=30, ~10400=26...(16) QD1 LEU 12 - HZ PHE 40 far 10 100 10 - 6.6-8.4 Violated in 0 structures by 0.00 A. Peak 10769 from cnoeabs.peaks (0.28, 7.06, 130.20 ppm; 5.46 A): 2 out of 5 assignments used, quality = 0.94: QG2 VAL 76 + QE PHE 99 OK 83 83 100 100 2.3-3.2 10984/2.2=95...(27) HG2 LYS 98 + QE PHE 99 OK 62 66 95 100 2.7-7.1 ~10915=61, ~10731=58...(25) QG1 VAL 21 - QE PHE 99 far 0 64 0 - 7.2-8.3 QG1 VAL 21 - QE PHE 40 far 0 79 0 - 8.6-10.2 QG2 VAL 76 - QE PHE 40 far 0 97 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 10771 from cnoeabs.peaks (4.52, 7.12, 132.45 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.98: HA TYR 39 + QD PHE 40 OK 98 99 100 99 3.7-4.7 6480/6488=91, 10353=69...(8) HA ALA 45 - QD PHE 40 far 0 100 0 - 6.8-8.0 Violated in 0 structures by 0.00 A. Peak 10772 from cnoeabs.peaks (5.06, 7.06, 130.20 ppm; 5.85 A): 1 out of 2 assignments used, quality = 0.79: HA PHE 40 + QE PHE 40 OK 79 79 100 100 4.2-4.7 5.6=100 HA PRO 35 - QE PHE 40 far 0 98 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 10773 from cnoeabs.peaks (0.48, 6.70, 125.35 ppm; 5.31 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 51 + HD1 TRP 48 OK 100 100 100 100 2.4-4.9 10423=100, 9410/9329=73...(14) HG12 ILE 77 + HD1 TRP 48 OK 89 90 100 99 4.7-6.5 2.1/8506=98...(5) QG2 VAL 14 - HD1 TRP 48 poor 13 87 25 61 6.5-7.4 8090/8478=38...(3) HB2 LYS 52 - HD1 TRP 48 far 0 100 0 - 7.3-9.0 Violated in 0 structures by 0.00 A. Peak 10776 from cnoeabs.peaks (0.05, 7.30, 120.80 ppm; 5.89 A): 2 out of 2 assignments used, quality = 0.99: HG12 ILE 61 + HE3 TRP 60 OK 93 96 100 97 3.3-5.8 3.8/10891=63...(11) HG13 ILE 61 + HE3 TRP 60 OK 89 92 100 97 3.1-6.0 3.8/10891=63...(11) Violated in 0 structures by 0.00 A. Peak 10778 from cnoeabs.peaks (1.57, 7.20, 127.30 ppm; 6.00 A): 1 out of 4 assignments used, quality = 0.98: HB3 LYS 58 + HD1 TRP 60 OK 98 98 100 100 2.9-4.9 ~9600=83, 10756/2.6=74...(23) QB ALA 62 - HD1 TRP 60 far 0 99 0 - 8.5-9.1 HG LEU 36 - HD1 TRP 60 far 0 100 0 - 8.6-10.2 HB2 LEU 55 - HD1 TRP 60 far 0 61 0 - 8.7-11.3 Violated in 0 structures by 0.00 A. Peak 10779 from cnoeabs.peaks (1.35, 7.20, 127.30 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: HD3 LYS 58 + HD1 TRP 60 OK 100 100 100 100 4.3-6.6 9596/2.6=98, ~9594=85...(23) QB ALA 3 - HD1 TRP 60 far 0 77 0 - 9.4-18.7 Violated in 11 structures by 0.12 A. Peak 10780 from cnoeabs.peaks (0.34, 7.20, 127.30 ppm; 6.00 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 61 + HD1 TRP 60 OK 100 100 100 100 6.5-7.1 4.0/9578=84...(16) HB2 LYS 58 + HD1 TRP 60 OK 99 99 100 100 2.6-4.6 9600/2.6=84...(18) QD2 LEU 55 - HD1 TRP 60 far 5 99 5 - 7.3-9.2 Violated in 0 structures by 0.00 A. Peak 10781 from cnoeabs.peaks (2.26, 6.93, 128.27 ppm; 4.93 A): 2 out of 6 assignments used, quality = 1.00: HB2 GLU 75 + HZ PHE 99 OK 98 99 100 99 2.4-5.7 ~9945=41, 10499/2.2=35...(20) HB3 GLU 75 + HZ PHE 99 OK 98 99 100 99 2.5-6.1 ~9945=41, 10499/2.2=35...(20) HB3 GLN 72 - HZ PHE 99 far 5 95 5 - 6.1-9.1 HG3 GLU 101 - HZ PHE 99 far 5 91 5 - 5.5-11.0 HG2 GLU 101 - HZ PHE 99 far 0 92 0 - 7.2-11.7 HG2 GLN 72 - HZ PHE 99 far 0 73 0 - 7.8-9.9 Violated in 1 structures by 0.02 A. Peak 10782 from cnoeabs.peaks (3.66, 6.93, 128.27 ppm; 5.78 A): 1 out of 4 assignments used, quality = 0.99: HB3 PHE 79 + HZ PHE 99 OK 99 99 100 100 2.0-5.1 9992=99, 1.8/10849=97...(16) HD3 PRO 100 - HZ PHE 99 far 4 73 5 - 5.8-8.2 HA LEU 83 - HZ PHE 99 far 0 79 0 - 9.1-12.0 HA GLN 96 - HZ PHE 99 far 0 61 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 10783 from cnoeabs.peaks (0.30, 7.22, 121.83 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.98: QG1 VAL 21 + HZ3 TRP 80 OK 98 99 100 100 3.5-5.9 10860/10777=64...(12) QG2 VAL 76 - HZ3 TRP 80 far 0 100 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 10784 from cnoeabs.peaks (0.91, 7.36, 124.14 ppm; 6.00 A): 2 out of 2 assignments used, quality = 0.88: QG1 VAL 76 + HH2 TRP 16 OK 76 79 100 97 2.9-7.3 9915/2.4=67, ~10880=50...(10) QG1 VAL 14 + HH2 TRP 16 OK 50 65 100 76 3.4-5.7 8834/7.3=34, 8839/4.3=28...(7) Violated in 0 structures by 0.00 A. Peak 10786 from cnoeabs.peaks (3.48, 7.36, 124.14 ppm; 6.00 A): 3 out of 3 assignments used, quality = 1.00: HB3 TRP 80 + HH2 TRP 16 OK 99 99 100 100 2.8-5.2 3.0/10008=99...(8) HA VAL 76 + HH2 TRP 16 OK 63 63 100 99 4.7-7.3 ~9915=63, 7152/11037=56...(9) HA ALA 95 + HH2 TRP 16 OK 61 99 85 73 5.1-14.7 ~10934=54...(3) Violated in 0 structures by 0.00 A. Peak 10787 from cnoeabs.peaks (4.72, 7.68, 119.97 ppm; 6.00 A): 1 out of 4 assignments used, quality = 0.99: HA TRP 16 + HE3 TRP 16 OK 99 99 100 100 2.0-3.4 4.8=100 HA ILE 90 - HE3 TRP 16 poor 15 61 25 - 6.3-10.5 HA PHE 79 - HE3 TRP 16 far 0 91 0 - 9.6-10.9 HA ASN 108 - HE3 TRP 16 far 0 77 0 - 9.9-18.3 Violated in 0 structures by 0.00 A. Peak 10788 from cnoeabs.peaks (0.63, 7.48, 115.73 ppm; 4.42 A): 2 out of 3 assignments used, quality = 0.87: QD1 LEU 83 + HZ2 TRP 16 OK 78 78 100 100 1.9-3.8 2.1/10588=89...(10) QD1 ILE 90 + HZ2 TRP 16 OK 40 76 60 86 2.8-11.0 10686=77, 10933/10934=27...(4) QD2 LEU 12 - HZ2 TRP 16 far 0 100 0 - 7.1-11.5 Violated in 0 structures by 0.00 A. Peak 10790 from cnoeabs.peaks (0.11, 6.83, 129.42 ppm; 5.37 A): 2 out of 2 assignments used, quality = 0.99: QB ALA 22 + HZ PHE 41 OK 96 96 100 100 3.5-6.6 11151/2.2=97...(11) QD1 LEU 15 + HZ PHE 41 OK 79 99 80 100 3.5-9.8 8821=98, 2.1/8824=92...(10) Violated in 2 structures by 0.09 A. Peak 10792 from cnoeabs.peaks (0.32, 7.04, 131.16 ppm; 5.25 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 55 + QD PHE 10 OK 96 96 100 100 2.5-3.7 11255/2.2=71...(23) QG2 ILE 61 + QD PHE 10 OK 89 89 100 100 3.5-5.0 3.3/11041=53...(22) HB2 LYS 58 - QD PHE 10 far 0 67 0 - 6.8-8.4 Violated in 0 structures by 0.00 A. Peak 10793 from cnoeabs.peaks (0.32, 7.25, 131.12 ppm; 5.53 A): 3 out of 3 assignments used, quality = 1.00: QD2 LEU 55 + QE PHE 10 OK 98 99 100 99 2.8-4.0 11255=64, 8351/11040=57...(24) QG2 ILE 61 + QE PHE 10 OK 95 95 100 100 2.3-3.8 3.3/11040=57...(32) HB2 LYS 58 + QE PHE 10 OK 65 78 100 84 4.7-6.5 9547/11040=39...(8) Violated in 0 structures by 0.00 A. Peak 10796 from cnoeabs.peaks (3.88, 7.32, 129.98 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.88: HA ILE 61 + HZ PHE 10 OK 88 88 100 100 2.2-3.2 4.2/11045=61...(13) Violated in 0 structures by 0.00 A. Peak 10798 from cnoeabs.peaks (0.34, 7.32, 129.98 ppm; 5.49 A): 3 out of 3 assignments used, quality = 1.00: QG2 ILE 61 + HZ PHE 10 OK 100 100 100 100 2.1-3.8 3.2/10796=60...(20) QD2 LEU 55 + HZ PHE 10 OK 83 97 100 85 4.3-5.9 8351/11045=57...(8) HB2 LYS 58 + HZ PHE 10 OK 76 100 100 76 5.3-7.0 9547/11045=51, ~9570=17...(7) Violated in 0 structures by 0.00 A. Peak 10799 from cnoeabs.peaks (0.07, 7.32, 129.98 ppm; 6.00 A): 3 out of 3 assignments used, quality = 0.98: QD1 ILE 61 + HZ PHE 10 OK 77 77 100 100 1.9-3.5 11040/2.2=75...(16) HG12 ILE 61 + HZ PHE 10 OK 73 73 100 100 1.9-4.6 3.8/10796=65, ~11040=61...(17) HG13 ILE 61 + HZ PHE 10 OK 65 65 100 100 2.0-5.0 3.8/10796=65, ~11040=61...(17) Violated in 0 structures by 0.00 A. Peak 10801 from cnoeabs.peaks (1.10, 7.32, 129.98 ppm; 6.00 A): 1 out of 3 assignments used, quality = 0.91: QG2 THR 8 + HZ PHE 10 OK 91 92 100 99 2.8-4.3 8025/3.8=86, 8023=63...(8) HG3 ARG 66 - HZ PHE 10 poor 13 80 30 56 5.4-8.9 9713/11038=42...(5) QG2 THR 5 - HZ PHE 10 far 4 77 5 - 4.4-12.9 Violated in 0 structures by 0.00 A. Peak 10802 from cnoeabs.peaks (4.48, 7.04, 131.16 ppm; 6.00 A): 1 out of 3 assignments used, quality = 0.97: HA SER 9 + QD PHE 10 OK 97 97 100 100 2.4-2.6 8697=98, 6069/4.5=92...(11) HA ASN 68 - QD PHE 10 far 0 82 0 - 7.8-8.6 HA TRP 60 - QD PHE 10 far 0 80 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 10804 from cnoeabs.peaks (3.77, 7.48, 115.73 ppm; 6.00 A): 3 out of 8 assignments used, quality = 1.00: HA TRP 80 + HZ2 TRP 16 OK 100 100 100 100 3.2-5.4 10008/2.5=100, ~11037=68...(15) HB3 TRP 16 + HZ2 TRP 16 OK 79 100 100 80 6.1-6.5 6.5=78, 8871/8884=4 HB2 PHE 79 + HZ2 TRP 16 OK 70 95 75 98 4.3-8.5 11049/2.5=74, ~11093=62...(9) HA LYS 84 - HZ2 TRP 16 lone 3 73 40 10 5.9-11.2 11131/10295=8 HA LYS 98 - HZ2 TRP 16 far 0 61 0 - 7.9-12.3 HA ALA 73 - HZ2 TRP 16 far 0 61 0 - 9.0-13.6 HA3 GLY 97 - HZ2 TRP 16 far 0 100 0 - 9.7-15.0 HB3 SER 105 - HZ2 TRP 16 far 0 59 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 10805 from cnoeabs.peaks (8.16, 7.69, 132.28 ppm; 5.62 A): 1 out of 1 assignment used, quality = 1.00: H PHE 79 + QD PHE 79 OK 100 100 100 100 4.0-4.2 4.6=100 Violated in 0 structures by 0.00 A. Peak 10806 from cnoeabs.peaks (8.87, 7.69, 132.28 ppm; 6.00 A): 1 out of 3 assignments used, quality = 0.98: H TRP 80 + QD PHE 79 OK 98 98 100 100 2.8-4.3 4.5=100 H GLU 101 - QD PHE 79 far 0 95 0 - 8.9-10.3 H LEU 15 - QD PHE 79 far 0 89 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 10807 from cnoeabs.peaks (7.67, 7.36, 124.14 ppm; 4.31 A): 2 out of 4 assignments used, quality = 1.00: HE3 TRP 16 + HH2 TRP 16 OK 100 100 100 100 4.3-4.3 4.3=100 QD PHE 79 + HH2 TRP 16 OK 95 98 100 97 2.8-5.2 7160/11037=48...(14) H LYS 84 - HH2 TRP 16 far 5 96 5 - 5.5-8.0 H GLU 94 - HH2 TRP 16 far 0 80 0 - 8.5-12.1 Violated in 0 structures by 0.00 A. Peak 10808 from cnoeabs.peaks (8.88, 7.36, 124.14 ppm; 5.84 A): 1 out of 3 assignments used, quality = 1.00: H TRP 80 + HH2 TRP 16 OK 100 100 100 100 3.2-4.4 11037=100, 2.9/10008=98...(15) H LEU 15 - HH2 TRP 16 far 0 99 0 - 7.8-10.3 H SER 105 - HH2 TRP 16 far 0 91 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 10810 from cnoeabs.peaks (4.61, 6.90, 131.10 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.99: HA PHE 41 + QD PHE 41 OK 99 99 100 100 2.0-3.6 3.7=100 HB THR 37 - QD PHE 41 far 0 96 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 10811 from cnoeabs.peaks (7.49, 7.34, 121.96 ppm; 5.13 A): 1 out of 1 assignment used, quality = 0.94: HZ2 TRP 42 + HZ3 TRP 42 OK 94 94 100 100 4.3-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 10812 from cnoeabs.peaks (7.51, 7.50, 121.41 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 10817 from cnoeabs.peaks (-0.31, 7.51, 114.90 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.96: QG2 ILE 77 + HZ2 TRP 42 OK 96 98 100 99 2.4-3.9 10790/2.8=72, 9966=55...(9) Violated in 0 structures by 0.00 A. Peak 10818 from cnoeabs.peaks (3.98, 6.70, 125.35 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.79: HA LEU 70 + HD1 TRP 48 OK 79 79 100 100 3.0-4.2 9341/2.6=95...(15) Violated in 0 structures by 0.00 A. Peak 10819 from cnoeabs.peaks (1.24, 6.94, 121.94 ppm; 5.04 A): 1 out of 2 assignments used, quality = 1.00: HD2 LYS 52 + HZ3 TRP 48 OK 100 100 100 100 2.6-4.3 9430=100, 9429/2.4=90...(30) HG12 ILE 67 - HZ3 TRP 48 far 0 99 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 10820 from cnoeabs.peaks (2.81, 6.94, 121.94 ppm; 5.94 A): 2 out of 3 assignments used, quality = 1.00: HE3 LYS 52 + HZ3 TRP 48 OK 100 100 100 100 3.3-4.7 9444=99, 1.8/9440=99...(22) HB2 TRP 48 + HZ3 TRP 48 OK 85 90 100 95 4.8-6.3 6.4=79, 9334/2.4=34...(6) HD2 ARG 66 - HZ3 TRP 48 far 0 99 0 - 8.4-12.1 Violated in 0 structures by 0.00 A. Peak 10821 from cnoeabs.peaks (2.94, 6.94, 121.94 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: HE2 LYS 52 + HZ3 TRP 48 OK 100 100 100 100 2.0-3.5 9439/2.4=100...(22) HD3 ARG 66 - HZ3 TRP 48 far 0 65 0 - 8.8-13.0 Violated in 0 structures by 0.00 A. Peak 10823 from cnoeabs.peaks (1.24, 7.07, 124.04 ppm; 5.11 A): 1 out of 2 assignments used, quality = 0.99: HD2 LYS 52 + HH2 TRP 48 OK 99 99 100 100 3.4-5.1 9429=99, 1.8/9434=97...(24) HG12 ILE 67 - HH2 TRP 48 far 0 97 0 - 7.5-9.8 Violated in 1 structures by 0.00 A. Peak 10824 from cnoeabs.peaks (1.38, 7.07, 124.04 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.93: HB3 LYS 52 + HH2 TRP 48 OK 93 93 100 100 4.6-7.1 3.4/9429=93, 3.4/9434=93...(16) Violated in 11 structures by 0.44 A. Peak 10826 from cnoeabs.peaks (1.94, 7.32, 114.28 ppm; 5.01 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 70 + HZ2 TRP 48 OK 100 100 100 100 3.0-4.8 9837=100, 1.8/9332=96...(21) HB VAL 69 - HZ2 TRP 48 far 0 79 0 - 8.5-9.9 HB2 GLU 56 - HZ2 TRP 48 far 0 79 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 10827 from cnoeabs.peaks (3.98, 7.32, 114.28 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.81: HA LEU 70 + HZ2 TRP 48 OK 81 81 100 100 4.0-5.2 2.9/9332=97, 9341/2.8=95...(13) HA ALA 64 - HZ2 TRP 48 far 0 97 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 10828 from cnoeabs.peaks (-0.13, 7.07, 124.04 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 70 + HH2 TRP 48 OK 99 99 100 100 4.2-5.3 9840/2.5=99, 2.1/9331=95...(19) Violated in 0 structures by 0.00 A. Peak 10831 from cnoeabs.peaks (7.57, 7.27, 120.40 ppm; 5.34 A): 1 out of 2 assignments used, quality = 1.00: H GLN 49 + HE3 TRP 48 OK 100 100 100 100 3.0-3.9 9352=97, 3.0/8316=93...(9) H GLU 75 - HE3 TRP 48 far 0 73 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 10832 from cnoeabs.peaks (6.70, 7.26, 125.17 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 27 + HH2 TRP 60 OK 100 100 100 100 2.6-3.6 9148/9587=79...(13) Violated in 0 structures by 0.00 A. Peak 10833 from cnoeabs.peaks (6.70, 7.22, 122.45 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.99: HE22 GLN 27 + HZ3 TRP 60 OK 99 100 100 100 3.4-5.1 10832/2.4=77...(12) Violated in 0 structures by 0.00 A. Peak 10834 from cnoeabs.peaks (3.50, 7.69, 132.28 ppm; 4.97 A): 3 out of 3 assignments used, quality = 0.99: HA VAL 76 + QD PHE 79 OK 93 93 100 100 3.3-4.5 9920=93, 2398/2.4=88...(18) HB3 TRP 80 + QD PHE 79 OK 78 80 100 97 3.7-6.3 3.6/7160=71...(13) HA ALA 95 + QD PHE 79 OK 52 82 65 98 4.7-13.6 10133=82, 2.1/10838=54...(11) Violated in 0 structures by 0.00 A. Peak 10835 from cnoeabs.peaks (0.63, 7.69, 132.28 ppm; 4.82 A): 2 out of 3 assignments used, quality = 0.88: QD1 LEU 83 + QD PHE 79 OK 82 82 100 100 2.5-4.0 10584/2.2=44, ~11096=38...(21) QD1 ILE 90 + QD PHE 79 OK 31 73 45 95 2.6-10.9 10685/2.2=70, ~9484=36...(10) QD2 LEU 12 - QD PHE 79 far 0 100 0 - 7.1-8.5 Violated in 0 structures by 0.00 A. Peak 10836 from cnoeabs.peaks (0.93, 7.69, 132.28 ppm; 6.00 A): 2 out of 3 assignments used, quality = 0.99: QG1 VAL 76 + QD PHE 79 OK 95 95 100 100 3.1-6.2 3.2/9920=93, ~2398=72...(20) QG1 VAL 14 + QD PHE 79 OK 75 88 100 86 4.8-7.4 10917/10846=34...(10) QG2 THR 74 - QD PHE 79 far 0 63 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 10837 from cnoeabs.peaks (0.30, 7.69, 132.28 ppm; 6.00 A): 2 out of 2 assignments used, quality = 1.00: QG2 VAL 76 + QD PHE 79 OK 100 100 100 100 4.2-5.2 2393/9920=95...(21) QG1 VAL 21 + QD PHE 79 OK 39 98 50 79 6.4-8.0 10003/7160=40...(6) Violated in 0 structures by 0.00 A. Peak 10838 from cnoeabs.peaks (-0.05, 7.69, 132.28 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.78: QB ALA 95 + QD PHE 79 OK 78 82 95 100 3.8-11.2 2.1/10133=95...(10) HB VAL 21 - QD PHE 79 poor 19 75 25 - 7.3-9.3 Violated in 7 structures by 0.39 A. Peak 10839 from cnoeabs.peaks (0.55, 7.69, 132.28 ppm; 5.12 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 83 + QD PHE 79 OK 99 99 100 100 2.3-4.0 11096/2.4=56...(26) QD1 ILE 77 - QD PHE 79 far 0 73 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 10840 from cnoeabs.peaks (6.96, 7.69, 132.28 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.73: HZ PHE 99 + QD PHE 79 OK 73 73 100 100 2.1-5.0 2.2/10841=81...(18) Violated in 1 structures by 0.01 A. Peak 10841 from cnoeabs.peaks (7.04, 7.69, 132.28 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 99 + QD PHE 79 OK 99 99 100 100 1.9-3.0 2.2/10846=85...(22) HE21 GLN 81 - QD PHE 79 far 0 97 0 - 7.7-10.8 Violated in 0 structures by 0.00 A. Peak 10842 from cnoeabs.peaks (3.48, 7.30, 131.10 ppm; 6.00 A): 3 out of 4 assignments used, quality = 0.99: HA ALA 95 + QE PHE 79 OK 90 100 90 100 3.7-12.3 8522/10685=95...(12) HA ALA 95 + QE PHE 104 OK 86 91 95 100 3.9-9.2 ~10131=77, ~11120=71...(12) HB3 TRP 80 + QE PHE 79 OK 53 100 55 97 4.7-8.2 ~10006=37, 7165/7167=36...(11) HB3 TRP 80 - QE PHE 104 poor 7 91 25 32 5.8-9.6 11274/8885=15...(3) Violated in 1 structures by 0.00 A. Peak 10844 from cnoeabs.peaks (7.67, 6.93, 128.27 ppm; 6.00 A): 1 out of 3 assignments used, quality = 0.97: QD PHE 79 + HZ PHE 99 OK 97 97 100 100 2.1-5.0 2.4/9992=99...(18) HE3 TRP 16 - HZ PHE 99 far 5 100 5 - 6.4-12.0 H LYS 84 - HZ PHE 99 far 0 96 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 10845 from cnoeabs.peaks (6.86, 7.30, 132.56 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.98: HZ PHE 104 + QD PHE 99 OK 98 100 100 98 2.0-4.0 5727=49, 10504/10168=44...(18) Violated in 1 structures by 0.00 A. Peak 10846 from cnoeabs.peaks (7.69, 7.30, 132.56 ppm; 3.97 A): 1 out of 2 assignments used, quality = 0.99: QD PHE 79 + QD PHE 99 OK 99 100 100 100 3.4-4.5 10841/2.2=57, 5671=48...(24) HE3 TRP 16 - QD PHE 99 far 0 98 0 - 5.6-8.9 Violated in 9 structures by 0.12 A. Peak 10847 from cnoeabs.peaks (7.68, 7.04, 130.40 ppm; 4.85 A): 3 out of 8 assignments used, quality = 1.00: QD PHE 79 + QE PHE 99 OK 99 99 100 100 1.9-3.0 10841=98, 10846/2.2=88...(23) H LEU 51 + QE PHE 40 OK 73 75 100 97 3.2-4.9 10416/2.2=30...(21) H TYR 39 + QE PHE 40 OK 47 54 95 93 3.7-6.4 4.6/8272=51, ~10771=42...(8) HE3 TRP 16 - QE PHE 99 far 15 100 15 - 5.0-9.4 HE22 GLN 96 - QE PHE 99 far 0 59 0 - 8.6-13.3 H LYS 84 - QE PHE 99 far 0 90 0 - 9.2-11.0 H GLU 94 - QE PHE 99 far 0 71 0 - 9.3-12.5 H VAL 69 - QE PHE 40 far 0 83 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 10849 from cnoeabs.peaks (3.77, 6.93, 128.27 ppm; 4.88 A): 1 out of 5 assignments used, quality = 0.95: HB2 PHE 79 + HZ PHE 99 OK 95 95 100 100 2.3-4.5 1.8/9992=91, 8517=90...(17) HA TRP 80 - HZ PHE 99 far 15 100 15 - 5.7-9.1 HA LYS 98 - HZ PHE 99 far 0 61 0 - 6.5-9.3 HA ALA 73 - HZ PHE 99 far 0 61 0 - 6.9-8.3 HB3 TRP 16 - HZ PHE 99 far 0 100 0 - 8.8-13.9 Violated in 0 structures by 0.00 A. Peak 10851 from cnoeabs.peaks (2.26, 7.04, 130.40 ppm; 3.95 A): 3 out of 15 assignments used, quality = 1.00: HB2 GLU 75 + QE PHE 99 OK 96 99 100 97 2.1-3.9 3.0/9945=39, 10499=36...(17) HB3 GLU 75 + QE PHE 99 OK 96 99 100 97 2.1-4.3 3.0/9945=39, 10499=36...(17) HG3 GLU 54 + QE PHE 40 OK 83 83 100 99 3.6-4.6 10765/2.2=49...(19) HB3 GLN 72 - QE PHE 99 far 14 95 15 - 4.4-7.3 HG3 GLU 101 - QE PHE 99 poor 8 90 25 35 3.1-8.9 3.0/10853=10...(5) HG2 GLU 101 - QE PHE 99 far 5 92 5 - 4.8-9.5 HG2 GLN 72 - QE PHE 99 far 0 73 0 - 6.4-8.3 HB3 GLN 49 - QE PHE 40 far 0 79 0 - 7.7-9.3 HG2 GLN 49 - QE PHE 40 far 0 48 0 - 8.4-10.6 HG3 GLU 94 - QE PHE 99 far 0 99 0 - 8.4-12.9 HG2 GLN 89 - QE PHE 99 far 0 95 0 - 8.5-15.4 HG3 GLN 89 - QE PHE 99 far 0 84 0 - 8.5-16.6 HG2 GLN 96 - QE PHE 99 far 0 100 0 - 8.9-11.9 HB2 GLN 86 - QE PHE 99 far 0 100 0 - 10.0-12.8 HG2 GLN 72 - QE PHE 40 far 0 54 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 10853 from cnoeabs.peaks (1.95, 7.04, 130.40 ppm; 5.14 A): 3 out of 12 assignments used, quality = 0.93: HB2 GLU 54 + QE PHE 40 OK 83 83 100 100 3.8-5.3 1.8/10885=59, ~10766=53...(21) HB3 GLU 101 + QE PHE 99 OK 39 99 80 49 3.8-9.3 ~10194=18...(7) HB2 GLN 72 + QE PHE 99 OK 35 63 100 55 4.7-6.5 3.0/2278=31, ~10729=12...(6) HG2 PRO 100 - QE PHE 99 far 15 99 15 - 4.9-7.5 HG13 ILE 90 - QE PHE 99 far 10 100 10 - 3.5-14.2 HG3 PRO 100 - QE PHE 99 far 10 99 10 - 5.5-7.9 HB2 GLU 94 - QE PHE 99 far 4 85 5 - 6.3-11.8 HB ILE 90 - QE PHE 99 far 4 73 5 - 4.8-15.9 HB VAL 69 - QE PHE 40 far 0 74 0 - 7.0-8.9 HB3 GLN 27 - QE PHE 40 far 0 67 0 - 9.7-11.9 HB3 LEU 70 - QE PHE 40 far 0 82 0 - 9.8-11.6 HB3 GLN 89 - QE PHE 99 far 0 100 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 10854 from cnoeabs.peaks (0.28, 7.04, 130.40 ppm; 4.95 A): 2 out of 5 assignments used, quality = 1.00: QG2 VAL 76 + QE PHE 99 OK 99 99 100 100 2.3-3.2 10984/2.2=91...(28) HG2 LYS 98 + QE PHE 99 OK 66 69 95 100 2.7-7.1 ~10915=51, ~10731=48...(25) QG1 VAL 21 - QE PHE 99 far 0 88 0 - 7.2-8.3 QG1 VAL 21 - QE PHE 40 far 0 67 0 - 8.6-10.2 QG2 VAL 76 - QE PHE 40 far 0 81 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 10855 from cnoeabs.peaks (0.28, 6.93, 128.27 ppm; 5.33 A): 2 out of 3 assignments used, quality = 1.00: QG2 VAL 76 + HZ PHE 99 OK 99 99 100 100 3.0-4.0 10984=99, 2.1/10985=87...(19) HG2 LYS 98 + HZ PHE 99 OK 37 69 60 90 3.6-8.6 10854/2.2=34, ~10882=18...(14) QG1 VAL 21 - HZ PHE 99 far 0 88 0 - 7.2-9.7 Violated in 0 structures by 0.00 A. Peak 10856 from cnoeabs.peaks (-0.01, 7.30, 132.56 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.88: QB ALA 95 + QD PHE 99 OK 88 99 95 94 3.3-9.3 11120/10845=53...(12) HB VAL 21 - QD PHE 99 far 0 100 0 - 9.4-10.7 Violated in 1 structures by 0.22 A. Peak 10858 from cnoeabs.peaks (3.11, 6.86, 128.16 ppm; 5.68 A): 1 out of 2 assignments used, quality = 0.95: HB3 PHE 99 + HZ PHE 104 OK 95 95 100 100 2.7-5.1 2.7/10845=97, 11105=81...(13) HB2 TRP 16 - HZ PHE 104 poor 20 79 25 - 5.4-10.8 Violated in 0 structures by 0.00 A. Peak 10859 from cnoeabs.peaks (2.98, 6.86, 128.16 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.62: HB2 PHE 99 + HZ PHE 104 OK 62 62 100 100 1.9-4.1 2.7/10845=99...(11) Violated in 0 structures by 0.00 A. Peak 10860 from cnoeabs.peaks (2.25, 6.86, 128.16 ppm; 6.00 A): 1 out of 9 assignments used, quality = 0.72: HG2 GLN 96 + HZ PHE 104 OK 72 90 80 100 4.7-9.7 ~10965=79, 10963/3.8=63...(9) HG3 GLU 94 - HZ PHE 104 far 5 96 5 - 6.7-11.7 HG3 GLU 101 - HZ PHE 104 far 3 64 5 - 7.1-10.0 HB3 GLN 72 - HZ PHE 104 far 0 73 0 - 7.6-10.7 HB3 GLU 75 - HZ PHE 104 far 0 83 0 - 7.9-11.1 HG2 GLU 101 - HZ PHE 104 far 0 66 0 - 8.0-11.2 HB2 GLU 75 - HZ PHE 104 far 0 85 0 - 8.1-10.3 HG2 GLN 89 - HZ PHE 104 far 0 97 0 - 9.1-14.8 HG3 GLN 89 - HZ PHE 104 far 0 93 0 - 9.4-15.5 Violated in 13 structures by 0.83 A. Peak 10861 from cnoeabs.peaks (0.84, 6.86, 128.16 ppm; 5.60 A): 2 out of 7 assignments used, quality = 0.97: QG2 VAL 102 + HZ PHE 104 OK 96 96 100 100 4.1-5.6 10211/10504=93...(15) HD2 LYS 98 + HZ PHE 104 OK 23 82 45 63 5.2-8.1 10161/10845=40...(7) QG1 VAL 103 - HZ PHE 104 far 8 76 10 - 6.7-8.5 QD1 LEU 12 - HZ PHE 104 far 0 97 0 - 7.6-9.8 QG2 ILE 11 - HZ PHE 104 far 0 96 0 - 8.1-10.0 HG LEU 15 - HZ PHE 104 far 0 97 0 - 9.6-12.6 QD2 LEU 17 - HZ PHE 104 far 0 97 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 10862 from cnoeabs.peaks (0.91, 6.86, 128.16 ppm; 6.00 A): 2 out of 4 assignments used, quality = 0.70: QG1 VAL 76 + HZ PHE 104 OK 62 62 100 100 3.1-6.1 2.1/10504=100, 9918=68...(11) QG2 VAL 103 + HZ PHE 104 OK 20 94 25 86 6.8-8.9 10231/7.2=29...(9) HD2 LYS 98 - HZ PHE 104 poor 19 54 80 43 5.2-8.1 10147/10845=20...(6) QG1 VAL 103 - HZ PHE 104 poor 12 62 20 - 6.7-8.5 Violated in 0 structures by 0.00 A. Peak 10863 from cnoeabs.peaks (0.29, 6.86, 128.16 ppm; 5.25 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 76 + HZ PHE 104 OK 97 97 100 100 3.4-5.8 10504=100, 2.1/9918=96...(14) QG1 VAL 21 - HZ PHE 104 far 0 91 0 - 7.0-11.7 Violated in 1 structures by 0.03 A. Peak 10864 from cnoeabs.peaks (-0.04, 6.86, 128.16 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.86: QB ALA 95 + HZ PHE 104 OK 86 91 95 99 2.0-9.4 10131=84, 10856/10845=57...(11) HB VAL 21 - HZ PHE 104 far 0 87 0 - 8.3-13.8 Violated in 1 structures by 0.17 A. Peak 10865 from cnoeabs.peaks (0.86, 7.17, 131.19 ppm; 5.40 A): 3 out of 13 assignments used, quality = 1.00: QG1 VAL 103 + QD PHE 104 OK 94 95 100 100 4.0-5.3 3.2/10729=76...(16) QG2 VAL 102 + QD PHE 104 OK 93 93 100 100 4.5-5.4 2.1/10828=82, 10829=73...(14) QG2 VAL 103 + QD PHE 104 OK 57 58 100 98 4.5-5.4 3.2/10729=76...(14) QG2 ILE 11 - QD PHE 104 lone 8 99 75 11 6.2-7.1 2898/10729=9 HG LEU 15 - QD PHE 104 poor 7 95 25 30 6.2-9.5 10254/4.5=20...(3) QD1 LEU 12 - QD PHE 104 far 5 98 5 - 6.8-8.0 QD2 LEU 17 - QD PHE 104 far 0 96 0 - 7.6-10.1 HD2 LYS 98 - QD PHE 104 far 0 97 0 - 7.7-9.7 QD1 LEU 17 - QD PHE 104 far 0 90 0 - 8.4-10.5 QG2 VAL 25 - QD PHE 104 far 0 98 0 - 8.4-10.8 QD1 LEU 109 - QD PHE 104 far 0 95 0 - 8.5-13.6 QG1 VAL 69 - QD PHE 104 far 0 64 0 - 9.2-10.4 QD1 LEU 51 - QD PHE 104 far 0 99 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 10866 from cnoeabs.peaks (3.13, 7.17, 131.19 ppm; 6.00 A): 2 out of 2 assignments used, quality = 1.00: HB2 TRP 16 + QD PHE 104 OK 98 98 100 100 3.2-7.4 ~8838=81, 1.8/10867=80...(11) HB3 PHE 99 + QD PHE 104 OK 98 98 100 100 4.6-5.6 11105/3.8=65...(11) Violated in 0 structures by 0.00 A. Peak 10867 from cnoeabs.peaks (3.75, 7.17, 131.19 ppm; 6.00 A): 1 out of 4 assignments used, quality = 0.85: HB3 TRP 16 + QD PHE 104 OK 85 85 100 100 2.6-7.0 8838/2.2=85...(10) HA3 GLY 97 - QD PHE 104 lone 4 96 45 9 6.7-8.9 ~10869=7 HB2 PHE 79 - QD PHE 104 far 0 66 0 - 8.3-11.2 HA TRP 80 - QD PHE 104 far 0 93 0 - 8.9-10.6 Violated in 3 structures by 0.06 A. Peak 10868 from cnoeabs.peaks (3.07, 7.32, 131.48 ppm; 5.73 A): 0 out of 0 assignments used, quality = 0.00: Peak 10869 from cnoeabs.peaks (3.68, 7.32, 131.48 ppm; 6.00 A): 4 out of 8 assignments used, quality = 0.99: HA GLN 96 + QE PHE 104 OK 83 88 95 99 2.0-9.1 10696/2.2=89...(9) HB3 PHE 79 + QE PHE 79 OK 71 71 100 100 4.4-4.5 4.4=100 HA LEU 83 + QE PHE 79 OK 68 70 100 97 5.1-6.6 3.8/10584=52...(13) HA2 GLY 97 + QE PHE 104 OK 26 96 95 29 4.9-8.2 2670/10965=12...(4) HB3 PHE 79 - QE PHE 104 poor 10 96 35 31 6.8-8.9 ~10924=29 HA GLN 96 - QE PHE 79 far 3 62 5 - 6.9-11.5 HA2 GLY 97 - QE PHE 79 far 0 70 0 - 8.7-11.1 HA LEU 83 - QE PHE 104 far 0 95 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 10870 from cnoeabs.peaks (5.40, 7.06, 130.20 ppm; 6.00 A): 0 out of 2 assignments used, quality = 0.00: HA VAL 14 - QE PHE 99 far 2 49 5 - 7.0-10.0 HA VAL 14 - QE PHE 40 far 0 61 0 - 8.3-10.0 Violated in 20 structures by 2.03 A. Peak 10873 from cnoeabs.peaks (1.14, 7.32, 131.48 ppm; 6.00 A): 5 out of 8 assignments used, quality = 1.00: HB VAL 14 + QE PHE 104 OK 94 95 100 99 2.6-4.2 ~8818=73, ~11227=62...(11) HB2 LYS 98 + QE PHE 79 OK 66 69 100 96 3.9-6.9 3.5/10148=51, ~10700=38...(13) HD3 LYS 98 + QE PHE 79 OK 60 61 100 98 3.0-4.9 10700/2.2=57, 10148=48...(16) HB2 LYS 98 + QE PHE 104 OK 59 95 100 63 4.8-6.7 10152/8521=28...(7) HD3 LYS 98 + QE PHE 104 OK 28 87 60 53 4.6-8.2 ~10861=14, ~11121=13...(8) HG2 LYS 13 - QE PHE 104 far 5 94 5 - 7.2-8.9 HG3 LYS 13 - QE PHE 104 far 5 94 5 - 7.4-9.7 HB VAL 14 - QE PHE 79 far 3 69 5 - 7.4-11.3 Violated in 0 structures by 0.00 A. Peak 10874 from cnoeabs.peaks (2.20, 7.32, 131.48 ppm; 6.00 A): 2 out of 4 assignments used, quality = 1.00: HB VAL 102 + QE PHE 104 OK 97 97 100 100 2.1-2.7 ~10829=81, ~10828=72...(17) HG3 GLN 96 + QE PHE 104 OK 88 98 90 100 3.4-9.8 10964/2.2=93, 10965=79...(13) HB VAL 102 - QE PHE 79 far 0 72 0 - 8.0-9.7 HG3 GLN 96 - QE PHE 79 far 0 73 0 - 8.4-13.9 Violated in 0 structures by 0.00 A. Peak 10876 from cnoeabs.peaks (3.65, 7.04, 131.16 ppm; 6.00 A): 2 out of 4 assignments used, quality = 1.00: HB2 SER 9 + QD PHE 10 OK 100 100 100 100 3.9-5.0 3.0/8697=97, 4.3/6075=80...(14) HB3 SER 9 + QD PHE 10 OK 100 100 100 100 3.8-4.4 3.0/8697=97, 4.3/6075=80...(14) HB3 SER 34 - QD PHE 10 poor 20 99 20 - 7.0-9.0 HA GLU 63 - QD PHE 10 far 0 82 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 10877 from cnoeabs.peaks (0.85, 7.25, 131.12 ppm; 4.63 A): 3 out of 8 assignments used, quality = 0.87: QG1 VAL 69 + QE PHE 10 OK 59 62 100 95 4.8-5.5 8453/4.4=40, 8459/2.2=34...(12) QG2 VAL 25 + QE PHE 10 OK 59 99 60 99 5.0-6.5 8723/2.2=70, 2.1/8967=66...(10) QG2 VAL 6 + QE PHE 10 OK 23 94 65 38 3.5-8.2 8673/8024=21...(5) QG1 VAL 6 - QE PHE 10 poor 20 97 70 29 4.2-7.8 8688/8021=12...(5) QD1 LEU 51 - QE PHE 10 far 0 100 0 - 6.3-9.9 QG2 ILE 11 - QE PHE 10 far 0 100 0 - 7.6-8.1 QD1 LEU 12 - QE PHE 10 far 0 99 0 - 8.7-9.5 QG1 VAL 103 - QE PHE 10 far 0 95 0 - 9.1-11.4 Violated in 7 structures by 0.10 A. Peak 10878 from cnoeabs.peaks (0.96, 7.25, 131.12 ppm; 5.80 A): 2 out of 3 assignments used, quality = 0.98: QG1 VAL 25 + QE PHE 10 OK 93 93 100 100 4.2-5.0 8154/4.4=83, 8950/4.4=81...(18) HG13 ILE 28 + QE PHE 10 OK 72 100 75 96 6.4-8.3 8707/8726=78...(9) HG3 LYS 52 - QE PHE 10 far 0 94 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 10879 from cnoeabs.peaks (1.15, 7.25, 131.12 ppm; 5.63 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 36 + QE PHE 10 OK 100 100 100 100 2.6-3.6 8241/2.2=100, ~8238=86...(22) HG3 ARG 66 + QE PHE 10 OK 22 94 35 67 4.8-7.8 9713/8383=42...(8) QG2 THR 5 - QE PHE 10 far 5 96 5 - 4.1-11.5 HG LEU 51 - QE PHE 10 far 0 60 0 - 8.5-10.5 HB2 LEU 12 - QE PHE 10 far 0 72 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 10880 from cnoeabs.peaks (3.52, 7.45, 121.04 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.79: HA VAL 76 + HZ3 TRP 16 OK 79 100 80 98 5.1-8.1 3.2/9915=84...(8) HD2 PRO 43 - HZ3 TRP 16 far 0 98 0 - 9.8-14.3 Violated in 8 structures by 0.45 A. Peak 10881 from cnoeabs.peaks (4.60, 7.12, 132.45 ppm; 5.79 A): 2 out of 2 assignments used, quality = 1.00: HB THR 37 + QD PHE 40 OK 100 100 100 100 4.6-5.5 10395/2.2=96...(13) HA PHE 41 + QD PHE 40 OK 92 93 100 98 5.9-6.2 3.0/6497=94, ~6496=65 Violated in 0 structures by 0.00 A. Peak 10882 from cnoeabs.peaks (0.47, 7.06, 130.20 ppm; 5.44 A): 4 out of 10 assignments used, quality = 1.00: QD2 LEU 51 + QE PHE 40 OK 100 100 100 100 2.9-4.8 10759/2.2=91, ~9220=64...(28) HG3 LYS 98 + QE PHE 99 OK 88 88 100 100 3.4-6.8 10915/2.2=70, ~10731=58...(24) QG2 VAL 14 + QE PHE 99 OK 55 59 100 93 4.1-6.4 8817/2.2=34, ~10917=30...(12) QD1 LEU 55 + QE PHE 40 OK 40 59 100 67 5.7-6.7 8259/10400=24...(12) HG12 ILE 77 - QE PHE 99 far 0 62 0 - 7.3-8.7 QG2 VAL 14 - QE PHE 40 far 0 73 0 - 7.5-9.2 HB2 LYS 52 - QE PHE 40 far 0 100 0 - 8.2-9.1 QD2 LEU 15 - QE PHE 40 far 0 79 0 - 8.4-11.2 HG12 ILE 77 - QE PHE 40 far 0 77 0 - 9.1-10.9 QD2 LEU 51 - QE PHE 99 far 0 87 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 10883 from cnoeabs.peaks (1.45, 7.06, 130.20 ppm; 5.54 A): 3 out of 12 assignments used, quality = 0.98: QB ALA 47 + QE PHE 40 OK 82 82 100 100 4.4-5.6 9289/2.2=80, 8307/4.4=65...(14) HB3 LEU 51 + QE PHE 40 OK 77 77 100 100 2.2-4.9 ~10759=57, ~9220=54...(26) QB ALA 45 + QE PHE 40 OK 40 97 100 42 5.3-6.5 10753/2.2=25...(3) HB2 LEU 36 - QE PHE 40 poor 20 100 20 - 6.4-9.5 QB ALA 57 - QE PHE 40 far 0 98 0 - 7.2-8.1 HB ILE 77 - QE PHE 99 far 0 87 0 - 7.3-8.2 HG LEU 70 - QE PHE 40 far 0 82 0 - 7.6-10.2 HD3 LYS 13 - QE PHE 40 far 0 87 0 - 8.2-11.7 HG3 LYS 58 - QE PHE 40 far 0 98 0 - 8.7-11.5 HD2 LYS 13 - QE PHE 40 far 0 87 0 - 8.9-11.6 HG13 ILE 11 - QE PHE 40 far 0 73 0 - 9.6-11.7 QB ALA 47 - QE PHE 99 far 0 67 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 10884 from cnoeabs.peaks (1.71, 7.06, 130.20 ppm; 6.00 A): 3 out of 7 assignments used, quality = 1.00: HG12 ILE 23 + QE PHE 40 OK 99 99 100 100 4.1-5.6 8902/2.2=98, ~8904=83...(14) HB VAL 25 + QE PHE 40 OK 97 100 100 97 3.2-5.5 9218/2.2=43...(16) HG LEU 55 + QE PHE 40 OK 54 75 100 72 5.5-6.9 9469/9452=31...(11) HB3 LEU 36 - QE PHE 40 poor 11 69 50 33 6.5-9.2 8263/10400=19...(4) HB3 LYS 88 - QE PHE 99 far 0 73 0 - 8.0-10.8 HB2 GLN 96 - QE PHE 99 far 0 85 0 - 8.4-11.7 HB3 ARG 66 - QE PHE 40 far 0 100 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 10885 from cnoeabs.peaks (2.15, 7.06, 130.20 ppm; 5.07 A): 1 out of 6 assignments used, quality = 1.00: HB3 GLU 54 + QE PHE 40 OK 100 100 100 100 3.2-4.7 10766/2.2=63...(21) HG12 ILE 90 - QE PHE 99 far 8 83 10 - 4.8-14.1 HB3 GLU 94 - QE PHE 99 far 0 89 0 - 7.1-11.4 HG2 GLU 110 - QE PHE 40 far 0 96 0 - 7.7-27.6 HG2 GLU 94 - QE PHE 99 far 0 89 0 - 9.0-13.1 HB2 PRO 35 - QE PHE 40 far 0 69 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 10886 from cnoeabs.peaks (3.79, 7.06, 130.20 ppm; 5.77 A): 4 out of 7 assignments used, quality = 0.99: HB2 PHE 79 + QE PHE 99 OK 88 88 100 100 2.4-3.7 8517/2.2=96, ~9992=82...(18) HA LYS 98 + QE PHE 99 OK 74 79 95 98 5.6-7.6 ~10731=63, 10143/2.2=40...(12) HA ALA 73 + QE PHE 99 OK 53 79 95 71 6.2-7.3 9903/10769=35...(7) HA TRP 80 + QE PHE 99 OK 51 74 100 68 5.1-7.0 5668/10841=31, ~10912=24...(8) HB3 TRP 16 - QE PHE 99 far 4 82 5 - 6.8-11.1 HA3 GLY 97 - QE PHE 99 far 0 70 0 - 8.7-10.4 HA ALA 73 - QE PHE 40 far 0 94 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 10887 from cnoeabs.peaks (0.85, 6.83, 129.42 ppm; 6.00 A): 3 out of 5 assignments used, quality = 1.00: QD2 LEU 17 + HZ PHE 41 OK 97 97 100 100 2.1-6.1 ~11146=84, 2.1/10938=72...(10) QD1 LEU 17 + HZ PHE 41 OK 93 93 100 100 2.0-5.0 11146/2.2=95, ~11145=69...(11) HG LEU 15 + HZ PHE 41 OK 39 96 40 100 4.1-12.8 2.1/8824=98, 2.1/8821=98...(10) QD1 LEU 109 - HZ PHE 41 far 0 96 0 - 7.5-20.9 QD1 LEU 51 - HZ PHE 41 far 0 99 0 - 9.9-14.7 Violated in 0 structures by 0.00 A. Peak 10890 from cnoeabs.peaks (3.56, 7.27, 120.40 ppm; 6.00 A): 3 out of 5 assignments used, quality = 0.99: HA TRP 48 + HE3 TRP 48 OK 90 90 100 100 4.3-4.9 4.7=100 HA THR 74 + HE3 TRP 48 OK 78 97 85 95 6.4-7.7 9914/5.1=74, 8502/5.3=64...(6) HB3 TRP 60 + HE3 TRP 60 OK 45 45 100 100 2.5-2.7 4.2=100 HA ILE 67 - HE3 TRP 48 far 0 100 0 - 8.8-10.3 HA GLU 56 - HE3 TRP 60 far 0 47 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 10891 from cnoeabs.peaks (3.89, 7.30, 120.80 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.99: HA ILE 61 + HE3 TRP 60 OK 99 99 100 100 2.7-3.5 11085/2.5=68...(12) HB3 SER 4 - HE3 TRP 60 far 0 87 0 - 10.0-17.5 Violated in 0 structures by 0.00 A. Peak 10892 from cnoeabs.peaks (2.78, 7.32, 114.28 ppm; 6.00 A): 2 out of 3 assignments used, quality = 1.00: HB2 TRP 48 + HZ2 TRP 48 OK 96 100 100 96 6.1-6.5 6.5=79, ~9342=36...(6) HE3 LYS 52 + HZ2 TRP 48 OK 92 92 100 100 3.0-7.0 ~9439=90, 9444/4.3=79...(18) HD2 ARG 66 - HZ2 TRP 48 far 0 99 0 - 8.0-11.0 Violated in 0 structures by 0.00 A. Peak 10893 from cnoeabs.peaks (6.91, 7.30, 120.80 ppm; 4.81 A): 2 out of 3 assignments used, quality = 0.84: H TRP 60 + HE3 TRP 60 OK 75 75 100 100 4.5-4.9 3.0/1874=82, 6784=75...(9) HZ3 TRP 48 + HE3 TRP 48 OK 35 35 100 100 2.5-2.5 2.5=100 H ASP 65 - HE3 TRP 60 far 0 79 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 10895 from cnoeabs.peaks (1.46, 7.46, 114.23 ppm; 4.96 A): 2 out of 3 assignments used, quality = 1.00: HG3 LYS 58 + HZ2 TRP 60 OK 100 100 100 100 2.3-4.4 9595/2.8=83, 3.0/9572=81...(22) HB2 LEU 36 + HZ2 TRP 60 OK 80 100 80 100 4.9-7.2 3.1/8239=93, 3.1/9607=68...(13) QB ALA 57 - HZ2 TRP 60 far 14 91 15 - 6.4-7.5 Violated in 0 structures by 0.00 A. Peak 10897 from cnoeabs.peaks (3.87, 7.22, 121.83 ppm; 6.00 A): 2 out of 2 assignments used, quality = 1.00: HA GLN 81 + HZ3 TRP 80 OK 99 100 100 100 2.9-4.9 10661=67, 10659/2.5=65...(12) HD3 PRO 43 + HZ3 TRP 80 OK 70 100 70 100 4.4-9.0 9248=100, 11129/2.4=98...(10) Violated in 0 structures by 0.00 A. Peak 10898 from cnoeabs.peaks (3.50, 7.22, 121.83 ppm; 6.00 A): 3 out of 4 assignments used, quality = 0.93: HB3 TRP 80 + HZ3 TRP 80 OK 71 75 100 94 4.8-6.4 6.4=81, ~2524=41...(4) HD2 PRO 43 + HZ3 TRP 80 OK 64 85 75 100 3.7-8.6 1.8/9248=97, ~11129=82...(8) HA PRO 43 + HZ3 TRP 80 OK 35 99 40 90 6.3-11.8 3.6/9248=80...(4) HA VAL 76 - HZ3 TRP 80 far 0 96 0 - 9.6-11.6 Violated in 4 structures by 0.02 A. Peak 10899 from cnoeabs.peaks (1.36, 7.69, 132.28 ppm; 6.00 A): 2 out of 5 assignments used, quality = 1.00: HG LEU 83 + QD PHE 79 OK 100 100 100 100 2.6-4.4 2.1/10839=94...(20) HB2 LYS 88 + QD PHE 79 OK 20 69 45 65 6.4-9.3 10072/10839=55, 10061/5669=20 HG3 LYS 88 - QD PHE 79 poor 15 65 35 64 5.4-9.3 10075/10839=51...(4) HG3 LYS 84 - QD PHE 79 far 0 94 0 - 8.0-11.3 HD3 LYS 84 - QD PHE 79 far 0 97 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 10902 from cnoeabs.peaks (2.79, 6.81, 114.23 ppm; 6.00 A): 2 out of 2 assignments used, quality = 0.99: HE3 LYS 84 + HZ2 TRP 80 OK 98 98 100 100 2.5-6.6 11007=87, 1.8/10517=68...(10) HG2 GLN 81 + HZ2 TRP 80 OK 35 99 50 70 5.8-9.5 10650/4.3=35...(6) Violated in 0 structures by 0.00 A. Peak 10903 from cnoeabs.peaks (6.79, 7.30, 119.77 ppm; 6.00 A): 2 out of 3 assignments used, quality = 0.96: HZ2 TRP 80 + HE3 TRP 80 OK 92 92 100 100 5.0-5.0 5.0=100 HD1 TRP 42 + HE3 TRP 80 OK 42 61 70 98 4.7-8.3 ~10777=60, ~10723=55...(10) HE21 GLN 86 - HE3 TRP 80 far 0 80 0 - 8.2-10.6 Violated in 0 structures by 0.00 A. Peak 10904 from cnoeabs.peaks (3.47, 7.30, 119.77 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.99: HB3 TRP 80 + HE3 TRP 80 OK 99 99 100 100 2.4-4.2 4.2=100 HA ALA 95 - HE3 TRP 80 far 0 99 0 - 9.8-21.0 Violated in 0 structures by 0.00 A. Peak 10906 from cnoeabs.peaks (2.71, 6.87, 124.11 ppm; 6.00 A): 1 out of 4 assignments used, quality = 0.98: HE2 LYS 84 + HH2 TRP 80 OK 98 98 100 100 2.0-4.8 ~11007=87, 10517/2.5=61...(11) HB3 ASP 18 - HH2 TRP 80 poor 13 65 20 - 6.8-11.1 HB2 ASP 18 - HH2 TRP 80 far 0 59 0 - 7.7-12.2 HB2 ASP 82 - HH2 TRP 80 far 0 80 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 10907 from cnoeabs.peaks (2.79, 6.87, 124.11 ppm; 6.00 A): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 84 + HH2 TRP 80 OK 100 100 100 100 2.8-6.1 11007/2.5=99...(12) HG2 GLN 81 + HH2 TRP 80 OK 60 98 75 82 3.9-8.2 10650/2.4=44...(7) Violated in 0 structures by 0.00 A. Peak 10908 from cnoeabs.peaks (1.47, 6.87, 124.11 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.49: HG2 PRO 43 + HH2 TRP 80 OK 49 99 50 100 6.0-8.7 2.3/11129=99...(8) HB ILE 77 - HH2 TRP 80 far 0 99 0 - 8.8-11.2 Violated in 20 structures by 1.44 A. Peak 10912 from cnoeabs.peaks (8.86, 7.30, 132.56 ppm; 6.00 A): 2 out of 5 assignments used, quality = 1.00: H GLU 101 + QD PHE 99 OK 98 98 100 100 2.3-5.2 10188/3.0=97...(16) H TRP 80 + QD PHE 99 OK 93 93 100 99 6.1-7.2 4.5/10846=82...(11) H SER 105 - QD PHE 99 far 0 100 0 - 8.0-10.4 H LEU 15 - QD PHE 99 far 0 78 0 - 8.8-10.3 H LYS 13 - QD PHE 99 far 0 98 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 10914 from cnoeabs.peaks (0.66, 7.30, 132.56 ppm; 5.62 A): 2 out of 3 assignments used, quality = 0.83: QD2 LEU 12 + QD PHE 99 OK 71 76 100 92 4.9-5.6 8072/10168=70...(9) QD1 ILE 90 + QD PHE 99 OK 42 100 50 84 3.7-12.2 10124/10856=69...(4) QG2 VAL 21 - QD PHE 99 poor 14 59 50 49 6.5-7.7 8121/9916=14...(7) Violated in 1 structures by 0.00 A. Peak 10915 from cnoeabs.peaks (0.45, 7.30, 132.56 ppm; 5.37 A): 1 out of 3 assignments used, quality = 0.89: HG3 LYS 98 + QD PHE 99 OK 89 89 100 100 3.6-5.5 3.0/10731=82, ~10160=48...(25) QD2 LEU 51 - QD PHE 99 far 0 86 0 - 8.9-9.9 QD2 LEU 15 - QD PHE 99 far 0 98 0 - 9.5-11.4 Violated in 1 structures by 0.01 A. Peak 10916 from cnoeabs.peaks (0.23, 7.30, 132.56 ppm; 5.07 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 102 + QD PHE 99 OK 100 100 100 100 3.8-4.8 8505/10168=89...(26) HG2 LYS 98 + QD PHE 99 OK 86 86 100 100 2.3-6.0 3.0/10731=76...(21) QB ALA 24 - QD PHE 99 far 0 78 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 10917 from cnoeabs.peaks (0.94, 7.30, 132.56 ppm; 4.96 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 76 + QD PHE 99 OK 100 100 100 100 3.2-4.8 2.1/10168=92...(29) QG1 VAL 14 + QD PHE 99 OK 93 99 100 94 4.2-5.7 2.1/8817=44, 11228=40...(14) QG2 THR 74 - QD PHE 99 far 0 90 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 10918 from cnoeabs.peaks (2.25, 7.04, 130.40 ppm; 3.95 A): 3 out of 12 assignments used, quality = 1.00: HB2 GLU 75 + QE PHE 99 OK 87 90 100 96 2.1-3.9 3.0/9945=39, 10499=33...(17) HB3 GLU 75 + QE PHE 99 OK 86 89 100 96 2.1-4.3 3.0/9945=39, 10499=33...(16) HG3 GLU 54 + QE PHE 40 OK 78 79 100 99 3.6-4.6 10765/2.2=49...(19) HG3 GLU 101 - QE PHE 99 poor 17 69 25 - 3.1-8.9 HB3 GLN 72 - QE PHE 99 far 12 79 15 - 4.4-7.3 HG2 GLU 101 - QE PHE 99 far 4 71 5 - 4.8-9.5 HB3 GLN 49 - QE PHE 40 far 0 83 0 - 7.7-9.3 HG3 GLU 94 - QE PHE 99 far 0 100 0 - 8.4-12.9 HG2 GLN 89 - QE PHE 99 far 0 100 0 - 8.5-15.4 HG3 GLN 89 - QE PHE 99 far 0 97 0 - 8.5-16.6 HG2 GLN 96 - QE PHE 99 far 0 95 0 - 8.9-11.9 HB2 GLN 86 - QE PHE 99 far 0 95 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 10919 from cnoeabs.peaks (1.13, 7.04, 130.40 ppm; 4.83 A): 4 out of 9 assignments used, quality = 1.00: HD3 LYS 98 + QE PHE 99 OK 94 95 100 100 2.7-5.4 ~10731=40, ~10915=39...(30) HB2 LYS 98 + QE PHE 99 OK 81 95 85 100 3.7-7.7 ~10731=59, ~10915=39...(27) HG LEU 51 + QE PHE 40 OK 71 71 100 100 1.9-5.4 ~10759=55, ~9220=53...(28) HB2 LEU 51 + QE PHE 40 OK 62 62 100 100 2.0-5.2 10417/2.2=44, ~10759=44...(25) HB VAL 14 - QE PHE 99 far 10 99 10 - 4.6-8.2 HG3 LYS 13 - QE PHE 40 far 0 73 0 - 6.8-10.7 QD1 LEU 36 - QE PHE 40 far 0 72 0 - 7.1-8.1 HG2 LYS 13 - QE PHE 40 far 0 73 0 - 7.9-10.3 HD3 LYS 52 - QE PHE 40 far 0 62 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 10920 from cnoeabs.peaks (0.83, 7.04, 130.40 ppm; 3.90 A): 4 out of 19 assignments used, quality = 1.00: QG2 VAL 102 + QE PHE 99 OK 97 99 100 98 3.1-4.7 10216/4.5=44...(21) QD1 LEU 51 + QE PHE 40 OK 64 65 100 99 1.9-3.5 9220/2.2=44, ~10759=36...(32) HD2 LYS 98 + QE PHE 99 OK 61 67 95 96 3.2-6.2 10161/2.2=25, ~10731=25...(26) QG2 VAL 25 + QE PHE 40 OK 51 76 80 83 3.8-6.0 8156=17, 10768/2.2=14...(22) QD1 LEU 12 - QE PHE 40 poor 9 77 30 37 4.6-6.3 9220/2.2=13, 10888/4.4=8...(12) QG2 ILE 23 - QE PHE 99 far 0 79 0 - 6.2-7.5 QG2 ILE 23 - QE PHE 40 far 0 59 0 - 6.3-7.5 HG2 LYS 52 - QE PHE 40 far 0 43 0 - 6.5-7.8 QD1 LEU 12 - QE PHE 99 far 0 97 0 - 7.4-8.5 QG1 VAL 103 - QE PHE 99 far 0 59 0 - 8.3-10.5 QG2 ILE 11 - QE PHE 99 far 0 93 0 - 8.5-10.5 QD1 LEU 17 - QE PHE 40 far 0 83 0 - 8.7-10.7 QG1 VAL 103 - QE PHE 40 far 0 43 0 - 8.8-11.3 QG2 VAL 25 - QE PHE 99 far 0 96 0 - 9.5-13.0 QG2 ILE 11 - QE PHE 40 far 0 72 0 - 9.6-11.4 QG2 VAL 102 - QE PHE 40 far 0 82 0 - 9.7-11.6 QD2 LEU 17 - QE PHE 40 far 0 79 0 - 9.8-12.2 QD1 LEU 109 - QE PHE 40 far 0 81 0 - 9.9-20.6 QD1 ILE 67 - QE PHE 40 far 0 56 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 10921 from cnoeabs.peaks (3.49, 7.04, 130.40 ppm; 4.34 A): 4 out of 7 assignments used, quality = 0.99: HB2 SER 38 + QE PHE 40 OK 81 83 100 98 3.2-4.5 1.8/8272=73, 8271=45...(13) HA VAL 76 + QE PHE 99 OK 79 79 100 100 2.3-3.3 9922=78, 9923/2.2=64...(22) HA LEU 51 + QE PHE 40 OK 68 69 100 99 1.9-3.1 8325/2.2=39...(25) HA ALA 95 + QE PHE 99 OK 43 95 55 83 5.0-12.7 ~10856=41...(7) HB3 TRP 80 - QE PHE 99 poor 9 94 25 39 5.0-7.5 10834/10841=13...(8) HA GLN 49 - QE PHE 40 far 0 48 0 - 7.0-8.4 HA ARG 66 - QE PHE 40 far 0 51 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 10922 from cnoeabs.peaks (3.65, 7.04, 130.40 ppm; 5.58 A): 2 out of 4 assignments used, quality = 1.00: HB3 PHE 79 + QE PHE 99 OK 98 98 100 100 2.3-4.0 9992/2.2=95...(21) HD3 PRO 100 + QE PHE 99 OK 77 79 100 98 4.1-6.6 2778/4.5=68...(6) HA2 GLY 97 - QE PHE 99 far 0 98 0 - 8.4-9.6 HA LEU 83 - QE PHE 99 far 0 73 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 10923 from cnoeabs.peaks (0.21, 7.17, 131.19 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.94: QG1 VAL 102 + QD PHE 104 OK 94 94 100 100 2.2-4.1 10828=94, 2.1/10829=77...(22) QB ALA 24 - QD PHE 104 far 10 96 10 - 7.3-8.4 Violated in 0 structures by 0.00 A. Peak 10924 from cnoeabs.peaks (7.68, 6.86, 128.16 ppm; 6.00 A): 3 out of 4 assignments used, quality = 0.97: QD PHE 79 + HZ PHE 104 OK 90 96 95 99 5.0-8.0 10846/10845=86...(7) HE3 TRP 16 + HZ PHE 104 OK 60 97 80 78 3.6-8.9 8839/9918=37...(6) HE22 GLN 96 + HZ PHE 104 OK 32 54 60 100 4.8-12.4 ~11260=82, 3.5/10860=68...(11) H GLU 94 - HZ PHE 104 far 10 66 15 - 6.6-9.7 Violated in 0 structures by 0.00 A. Peak 10925 from cnoeabs.peaks (0.21, 6.86, 128.16 ppm; 5.83 A): 1 out of 2 assignments used, quality = 0.90: QG1 VAL 102 + HZ PHE 104 OK 90 90 100 100 3.7-5.0 8505/10504=97...(18) QB ALA 24 - HZ PHE 104 far 0 93 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 10926 from cnoeabs.peaks (7.48, 7.20, 127.30 ppm; 5.66 A): 1 out of 1 assignment used, quality = 0.93: HZ2 TRP 60 + HD1 TRP 60 OK 93 93 100 100 5.0-5.0 5.0=100 Violated in 0 structures by 0.00 A. Peak 10927 from cnoeabs.peaks (-0.02, 7.15, 127.26 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.80: QB ALA 95 + HD1 TRP 16 OK 80 100 95 84 2.9-7.8 10934/5.0=50, 11231=43...(6) HB VAL 21 - HD1 TRP 16 far 15 100 15 - 7.1-9.7 Violated in 6 structures by 0.22 A. Peak 10928 from cnoeabs.peaks (3.10, 7.30, 131.10 ppm; 5.68 A): 2 out of 4 assignments used, quality = 0.91: HB3 PHE 99 + QE PHE 104 OK 82 82 100 100 2.5-3.9 11116/2.2=87, ~10845=73...(19) HB2 TRP 16 + QE PHE 104 OK 50 56 90 99 3.3-8.9 1.8/8838=95, ~10867=55...(7) HB2 TRP 16 - QE PHE 79 far 7 67 10 - 6.9-12.8 HB3 PHE 99 - QE PHE 79 far 0 94 0 - 7.3-8.4 Violated in 0 structures by 0.00 A. Peak 10929 from cnoeabs.peaks (2.06, 7.25, 131.12 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.94: HG2 GLN 27 + QE PHE 10 OK 94 94 100 100 4.1-6.6 11088/2.2=89...(18) Violated in 3 structures by 0.08 A. Peak 10930 from cnoeabs.peaks (1.96, 7.25, 131.12 ppm; 6.00 A): 3 out of 7 assignments used, quality = 1.00: HB2 GLN 27 + QE PHE 10 OK 99 99 100 100 3.0-4.1 ~9015=77, 3.0/10929=73...(21) HB3 GLN 27 + QE PHE 10 OK 97 97 100 100 3.4-5.7 ~9015=77, 3.0/10929=73...(21) HB2 GLU 54 + QE PHE 10 OK 34 99 65 53 6.9-8.6 8340/8967=26...(7) HB VAL 6 - QE PHE 10 poor 12 80 50 30 5.8-10.2 2.1/10877=14...(3) HB VAL 69 - QE PHE 10 far 5 99 5 - 7.5-8.4 HB3 GLU 63 - QE PHE 10 far 0 87 0 - 8.8-9.3 HB3 LEU 70 - QE PHE 10 far 0 94 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 10931 from cnoeabs.peaks (7.67, 7.17, 131.19 ppm; 6.00 A): 3 out of 5 assignments used, quality = 0.96: HE3 TRP 16 + QD PHE 104 OK 80 97 85 97 3.7-8.2 4.2/10867=59, 11270=44...(11) HE22 GLN 96 + QD PHE 104 OK 71 79 90 100 2.0-10.6 ~11260=82, 3.5/10964=80...(18) H GLU 94 + QD PHE 104 OK 35 88 70 58 4.1-8.2 11019/11020=34...(3) QD PHE 79 - QD PHE 104 far 5 92 5 - 7.3-9.8 HD21 ASN 108 - QD PHE 104 far 0 80 0 - 9.5-15.1 Violated in 0 structures by 0.00 A. Peak 10932 from cnoeabs.peaks (2.18, 7.17, 131.19 ppm; 6.00 A): 2 out of 4 assignments used, quality = 1.00: HB VAL 102 + QD PHE 104 OK 98 98 100 100 3.2-4.4 2.1/10828=92...(11) HG3 GLN 96 + QD PHE 104 OK 80 89 90 100 3.6-9.7 10964=91, 10965/2.2=87...(10) HB3 GLU 94 - QD PHE 104 lone 6 77 40 18 5.1-9.8 3.9/10931=12, 10506/2.2=4 HG2 GLU 94 - QD PHE 104 far 3 70 5 - 3.7-10.0 Violated in 0 structures by 0.00 A. Peak 10933 from cnoeabs.peaks (2.62, 7.30, 119.77 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.98: HB3 GLN 81 + HE3 TRP 80 OK 98 98 100 99 2.4-6.1 3.0/10659=64...(10) Violated in 7 structures by 0.03 A. Average quality of peak assignments : 0.965 Average number of used assignments : 1.656 Average rank of reference assignment: 1.058 Peaks with increased upper limit : 0 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 5.13 A Atom Residue Shift Peaks Used Expect HA3 GLY 106 4.234 21 2 9 Peaks: selected : 7421 in nnoeabs.peaks : 1649 in cnoeabs.peaks : 5772 assigned : 7331 unassigned : 90 without assignment possibility : 42 with violation below 0.5 A : 3 with violation between 0.5 and 3.0 A : 28 with violation above 3.0 A : 17 in nnoeabs.peaks : 17 in cnoeabs.peaks : 73 with diagonal assignment : 783 Cross peaks: with off-diagonal assignment : 6548 with unique assignment : 3523 with short-range assignment |i-j|<=1: 4609 with medium-range assignment 1<|i-j|<5 : 918 with long-range assignment |i-j|>=5: 1021 Comparison with reference assignment: Cross peaks with reference assignment : 4001 with identical reference assignment : 2226 with compatible reference assignment : 3899 with incompatible reference assignment : 4 with additional reference assignment : 1 with additional assignment : 2645